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 2w2i_1_B DATA FIRST_RESID 13 DATA SEQUENCE HTIMTFYPTM EEFADFNTYV AYMESQGAHQ AGLAKVIPPK EWKARQMYDD DATA SEQUENCE IEDILIATPL QQVTSGQGGV FTQYHKKKKA MRVGQYRRLA NSKKYQTPPH DATA SEQUENCE QNFADLEQRY WKSHPGNPPI YGADISGSLF EESTKQWNLG HLGTILDLLE DATA SEQUENCE QECGVVIEGV NTPYLYFGMW KTTFAWHTED MDLYSINYLH FGEPKTWYVV DATA SEQUENCE PPEHGQHLER LARELFPDXX XXXXXXLRHK VALISPTVLK ENGIPFNCMT DATA SEQUENCE QEAGEFMVTF PYGYHAGFNH GFNCAEAINF ATPRWIDYGK MAXXXXXXXX DATA SEQUENCE XVTFSMDPFV RIVQPESYEL WKH 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.329 175.328 0.002 0.000 0.993 13 H CA 0.000 56.053 56.048 0.008 0.000 1.023 13 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 14 T N 1.798 116.288 114.554 -0.107 0.000 2.876 14 T HA 0.498 4.846 4.350 -0.002 0.000 0.289 14 T C -0.387 174.289 174.700 -0.040 0.000 1.014 14 T CA -0.628 61.372 62.100 -0.167 0.000 0.986 14 T CB 1.217 69.987 68.868 -0.163 0.000 1.021 14 T HN 0.291 nan 8.240 nan 0.000 0.458 15 I N 4.557 125.110 120.570 -0.028 0.000 2.587 15 I HA 0.130 4.298 4.170 -0.002 0.000 0.284 15 I C 0.631 176.741 176.117 -0.012 0.000 1.134 15 I CA 0.282 61.589 61.300 0.011 0.000 1.410 15 I CB 0.520 38.535 38.000 0.024 0.000 1.392 15 I HN 0.457 nan 8.210 nan 0.000 0.545 16 M N 5.407 125.006 119.600 -0.001 0.000 2.314 16 M HA 0.295 4.774 4.480 -0.002 0.000 0.342 16 M C -0.163 176.069 176.300 -0.112 0.000 1.171 16 M CA -0.102 55.130 55.300 -0.113 0.000 1.098 16 M CB 1.366 33.843 32.600 -0.205 0.000 1.559 16 M HN 0.466 nan 8.290 nan 0.000 0.459 17 T N 2.777 117.192 114.554 -0.231 0.000 2.792 17 T HA 0.596 4.944 4.350 -0.002 0.000 0.280 17 T C -0.995 173.503 174.700 -0.336 0.000 0.990 17 T CA -0.393 61.592 62.100 -0.192 0.000 0.960 17 T CB 0.455 69.233 68.868 -0.149 0.000 0.939 17 T HN 0.246 nan 8.240 nan 0.000 0.439 18 F N 1.967 121.847 119.950 -0.118 0.000 2.450 18 F HA 0.485 5.010 4.527 -0.002 0.000 0.332 18 F C -0.249 175.394 175.800 -0.261 0.000 1.093 18 F CA -1.008 57.001 58.000 0.015 0.000 1.003 18 F CB 1.261 40.418 39.000 0.262 0.000 1.151 18 F HN 0.545 nan 8.300 nan 0.000 0.474 19 Y N 2.904 123.327 120.300 0.205 0.000 2.747 19 Y HA 0.311 4.859 4.550 -0.002 0.000 0.362 19 Y C -2.187 173.700 175.900 -0.022 0.000 1.026 19 Y CA -2.550 55.565 58.100 0.024 0.000 1.135 19 Y CB -0.229 38.230 38.460 -0.001 0.000 1.175 19 Y HN 0.299 nan 8.280 nan 0.000 0.643 20 P HA 0.053 nan 4.420 nan 0.000 0.268 20 P C 0.349 177.506 177.300 -0.238 0.000 1.205 20 P CA -0.009 62.975 63.100 -0.192 0.000 0.771 20 P CB 1.217 32.523 31.700 -0.657 0.000 0.858 21 T N -0.613 113.870 114.554 -0.118 0.000 2.788 21 T HA 0.134 4.482 4.350 -0.002 0.000 0.287 21 T C 1.338 175.964 174.700 -0.123 0.000 1.007 21 T CA -0.533 61.503 62.100 -0.107 0.000 1.005 21 T CB 0.388 69.234 68.868 -0.037 0.000 1.012 21 T HN 0.207 nan 8.240 nan 0.000 0.530 22 M N 1.572 121.132 119.600 -0.067 0.000 2.080 22 M HA 0.006 4.484 4.480 -0.002 0.000 0.260 22 M C 2.664 179.002 176.300 0.064 0.000 1.068 22 M CA 2.640 57.950 55.300 0.016 0.000 1.109 22 M CB -1.468 31.161 32.600 0.049 0.000 1.342 22 M HN 0.980 nan 8.290 nan 0.000 0.405 23 E N -0.102 120.118 120.200 0.034 0.000 2.077 23 E HA -0.245 4.103 4.350 -0.002 0.000 0.193 23 E C 1.843 178.469 176.600 0.043 0.000 0.989 23 E CA 1.932 58.354 56.400 0.038 0.000 0.800 23 E CB -1.215 28.498 29.700 0.022 0.000 0.746 23 E HN 0.828 nan 8.360 nan 0.000 0.452 24 E N -1.360 118.858 120.200 0.029 0.000 2.204 24 E HA -0.022 4.327 4.350 -0.002 0.000 0.194 24 E C 1.805 178.430 176.600 0.042 0.000 0.989 24 E CA 0.795 57.227 56.400 0.054 0.000 0.824 24 E CB -0.161 29.575 29.700 0.059 0.000 0.756 24 E HN 0.524 nan 8.360 nan 0.000 0.477 25 F N 1.199 120.996 119.950 -0.255 0.000 2.325 25 F HA 0.003 4.528 4.527 -0.002 0.000 0.299 25 F C 2.123 177.906 175.800 -0.028 0.000 1.090 25 F CA 0.606 58.383 58.000 -0.372 0.000 1.392 25 F CB -0.415 38.278 39.000 -0.512 0.000 1.053 25 F HN -0.067 nan 8.300 nan 0.000 0.521 26 A N -0.979 121.888 122.820 0.078 0.000 1.873 26 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 26 A C 1.269 178.875 177.584 0.036 0.000 1.193 26 A CA 1.723 53.794 52.037 0.057 0.000 0.629 26 A CB -0.824 18.210 19.000 0.056 0.000 0.826 26 A HN 0.335 nan 8.150 nan 0.000 0.447 27 D N -1.532 118.895 120.400 0.046 0.000 2.373 27 D HA 0.279 4.918 4.640 -0.002 0.000 0.227 27 D C 0.365 176.662 176.300 -0.005 0.000 1.091 27 D CA -0.558 53.447 54.000 0.009 0.000 0.840 27 D CB 0.722 41.521 40.800 -0.001 0.000 1.060 27 D HN 0.168 nan 8.370 nan 0.000 0.502 28 F N 5.310 125.073 119.950 -0.312 0.000 2.075 28 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 28 F C 1.787 177.330 175.800 -0.427 0.000 1.113 28 F CA 1.388 59.020 58.000 -0.614 0.000 1.218 28 F CB -0.083 38.320 39.000 -0.995 0.000 0.984 28 F HN 0.368 nan 8.300 nan 0.000 0.472 29 N N -0.105 118.396 118.700 -0.331 0.000 2.069 29 N HA -0.168 4.570 4.740 -0.002 0.000 0.191 29 N C 1.848 177.191 175.510 -0.279 0.000 1.031 29 N CA 2.151 55.000 53.050 -0.335 0.000 0.852 29 N CB -1.009 37.385 38.487 -0.154 0.000 1.018 29 N HN 0.312 nan 8.380 nan 0.000 0.423 30 T N 0.008 114.468 114.554 -0.156 0.000 2.788 30 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 30 T C 1.746 176.411 174.700 -0.059 0.000 1.044 30 T CA 0.834 62.888 62.100 -0.077 0.000 1.139 30 T CB -0.354 68.504 68.868 -0.018 0.000 0.867 30 T HN 0.301 nan 8.240 nan 0.000 0.454 31 Y N 1.264 121.464 120.300 -0.166 0.000 2.220 31 Y HA -0.103 4.446 4.550 -0.002 0.000 0.291 31 Y C 2.342 178.149 175.900 -0.154 0.000 1.129 31 Y CA 0.687 58.745 58.100 -0.071 0.000 1.161 31 Y CB -0.237 38.261 38.460 0.064 0.000 0.997 31 Y HN -0.052 nan 8.280 nan 0.000 0.522 32 V N 0.034 119.728 119.914 -0.367 0.000 2.343 32 V HA -0.355 3.764 4.120 -0.002 0.000 0.247 32 V C 2.571 178.530 176.094 -0.226 0.000 1.051 32 V CA 1.745 63.811 62.300 -0.390 0.000 1.036 32 V CB -1.484 29.952 31.823 -0.645 0.000 0.654 32 V HN 0.540 nan 8.190 nan 0.000 0.451 33 A N -0.660 122.042 122.820 -0.196 0.000 1.933 33 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 33 A C 2.168 179.685 177.584 -0.112 0.000 1.175 33 A CA 2.150 54.116 52.037 -0.119 0.000 0.628 33 A CB -0.768 18.181 19.000 -0.085 0.000 0.814 33 A HN 0.682 nan 8.150 nan 0.000 0.444 34 Y N 0.123 120.262 120.300 -0.268 0.000 2.145 34 Y HA -0.218 4.330 4.550 -0.002 0.000 0.286 34 Y C 2.278 177.997 175.900 -0.302 0.000 1.145 34 Y CA 2.149 60.072 58.100 -0.295 0.000 1.148 34 Y CB -0.471 37.722 38.460 -0.446 0.000 0.981 34 Y HN 0.273 nan 8.280 nan 0.000 0.507 35 M N 0.226 119.394 119.600 -0.720 0.000 2.106 35 M HA -0.266 4.213 4.480 -0.002 0.000 0.259 35 M C 2.008 178.143 176.300 -0.275 0.000 1.068 35 M CA 2.214 57.053 55.300 -0.769 0.000 1.100 35 M CB -0.350 31.831 32.600 -0.699 0.000 1.351 35 M HN 0.380 nan 8.290 nan 0.000 0.404 36 E N -0.222 119.887 120.200 -0.153 0.000 2.107 36 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 36 E C 2.066 178.659 176.600 -0.012 0.000 0.982 36 E CA 1.527 57.907 56.400 -0.034 0.000 0.809 36 E CB -0.159 29.417 29.700 -0.207 0.000 0.756 36 E HN 0.571 nan 8.360 nan 0.000 0.459 37 S N 1.098 116.731 115.700 -0.111 0.000 2.419 37 S HA -0.161 4.308 4.470 -0.002 0.000 0.235 37 S C 1.770 176.322 174.600 -0.079 0.000 1.019 37 S CA 0.828 58.984 58.200 -0.073 0.000 0.982 37 S CB -0.051 63.107 63.200 -0.070 0.000 0.789 37 S HN 0.119 nan 8.310 nan 0.000 0.490 38 Q N 0.630 120.333 119.800 -0.162 0.000 2.403 38 Q HA 0.273 4.612 4.340 -0.002 0.000 0.203 38 Q C 1.435 177.427 176.000 -0.013 0.000 0.932 38 Q CA 0.652 56.400 55.803 -0.093 0.000 0.945 38 Q CB 0.007 28.670 28.738 -0.126 0.000 1.045 38 Q HN 0.836 nan 8.270 nan 0.000 0.511 39 G N 0.389 109.199 108.800 0.016 0.000 2.141 39 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.242 39 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.242 39 G C 1.020 175.829 174.900 -0.153 0.000 0.982 39 G CA 0.554 45.605 45.100 -0.082 0.000 0.662 39 G HN 0.472 nan 8.290 nan 0.000 0.527 40 A N 0.547 123.370 122.820 0.004 0.000 1.940 40 A HA 0.013 4.331 4.320 -0.002 0.000 0.219 40 A C 1.828 179.137 177.584 -0.460 0.000 1.176 40 A CA 2.348 54.370 52.037 -0.025 0.000 0.631 40 A CB -0.850 18.287 19.000 0.228 0.000 0.814 40 A HN 1.474 nan 8.150 nan 0.000 0.446 41 H N -1.941 116.608 119.070 -0.868 0.000 2.521 41 H HA 0.004 4.558 4.556 -0.002 0.000 0.286 41 H C 1.795 176.850 175.328 -0.455 0.000 1.034 41 H CA 0.887 56.191 56.048 -1.240 0.000 1.278 41 H CB -0.150 29.114 29.762 -0.830 0.000 1.386 41 H HN 0.419 nan 8.280 nan 0.000 0.567 42 Q N 0.962 120.376 119.800 -0.643 0.000 2.124 42 Q HA -0.041 4.298 4.340 -0.002 0.000 0.202 42 Q C 2.545 178.487 176.000 -0.097 0.000 0.977 42 Q CA 1.284 56.882 55.803 -0.341 0.000 0.850 42 Q CB -0.223 28.340 28.738 -0.293 0.000 0.901 42 Q HN 0.725 nan 8.270 nan 0.000 0.429 43 A N -0.320 122.456 122.820 -0.073 0.000 2.067 43 A HA 0.212 4.530 4.320 -0.002 0.000 0.217 43 A C 1.708 179.367 177.584 0.125 0.000 1.156 43 A CA 1.444 53.507 52.037 0.043 0.000 0.683 43 A CB -0.188 18.835 19.000 0.039 0.000 0.808 43 A HN 0.475 nan 8.150 nan 0.000 0.455 44 G N -2.710 106.155 108.800 0.109 0.000 2.194 44 G HA2 -0.081 3.877 3.960 -0.002 0.000 0.236 44 G HA3 -0.081 3.877 3.960 -0.002 0.000 0.236 44 G C -0.124 175.021 174.900 0.407 0.000 0.987 44 G CA 0.396 45.652 45.100 0.261 0.000 0.635 44 G HN 1.331 nan 8.290 nan 0.000 0.520 45 L N -0.140 121.298 121.223 0.358 0.000 2.549 45 L HA 0.849 5.188 4.340 -0.002 0.000 0.259 45 L C -0.690 176.360 176.870 0.299 0.000 0.934 45 L CA 0.020 55.038 54.840 0.297 0.000 0.865 45 L CB 1.711 43.849 42.059 0.131 0.000 1.352 45 L HN 1.320 nan 8.230 nan 0.000 0.410 46 A N 3.728 126.752 122.820 0.339 0.000 2.454 46 A HA 0.775 5.094 4.320 -0.002 0.000 0.302 46 A C -1.451 176.234 177.584 0.170 0.000 1.079 46 A CA -0.715 51.514 52.037 0.320 0.000 0.731 46 A CB 1.718 21.065 19.000 0.578 0.000 1.299 46 A HN 0.659 nan 8.150 nan 0.000 0.413 47 K N 1.165 121.647 120.400 0.136 0.000 2.138 47 K HA 0.669 4.987 4.320 -0.002 0.000 0.263 47 K C -1.551 175.147 176.600 0.163 0.000 0.965 47 K CA -0.365 55.960 56.287 0.064 0.000 0.868 47 K CB 1.418 33.890 32.500 -0.047 0.000 1.083 47 K HN 0.433 nan 8.250 nan 0.000 0.443 48 V N 5.919 125.926 119.914 0.155 0.000 2.483 48 V HA 0.376 4.494 4.120 -0.002 0.000 0.297 48 V C -0.326 175.763 176.094 -0.007 0.000 1.027 48 V CA -0.792 61.563 62.300 0.091 0.000 0.855 48 V CB 1.529 33.403 31.823 0.084 0.000 0.995 48 V HN 0.719 nan 8.190 nan 0.000 0.424 49 I N 7.997 128.434 120.570 -0.223 0.000 2.312 49 I HA 0.351 4.519 4.170 -0.002 0.000 0.290 49 I C -2.004 173.899 176.117 -0.356 0.000 1.008 49 I CA -1.858 59.305 61.300 -0.228 0.000 1.226 49 I CB 2.080 39.886 38.000 -0.323 0.000 1.371 49 I HN 0.424 nan 8.210 nan 0.000 0.468 50 P HA 0.213 nan 4.420 nan 0.000 0.272 50 P C -2.589 174.367 177.300 -0.574 0.000 1.230 50 P CA -1.395 61.157 63.100 -0.913 0.000 0.788 50 P CB -0.430 30.798 31.700 -0.787 0.000 0.949 51 P HA 0.040 nan 4.420 nan 0.000 0.269 51 P C 1.137 178.403 177.300 -0.057 0.000 1.217 51 P CA 0.224 63.147 63.100 -0.295 0.000 0.783 51 P CB -0.016 31.511 31.700 -0.288 0.000 0.898 52 K N 1.888 122.286 120.400 -0.002 0.000 2.063 52 K HA -0.227 4.091 4.320 -0.002 0.000 0.208 52 K C 1.681 178.338 176.600 0.094 0.000 1.048 52 K CA 2.193 58.513 56.287 0.054 0.000 0.928 52 K CB -1.614 30.907 32.500 0.035 0.000 0.713 52 K HN 0.636 nan 8.250 nan 0.000 0.442 53 E N -1.345 118.909 120.200 0.089 0.000 2.268 53 E HA -0.001 4.347 4.350 -0.002 0.000 0.195 53 E C 0.653 177.350 176.600 0.161 0.000 0.995 53 E CA 0.456 56.917 56.400 0.102 0.000 0.836 53 E CB -0.264 29.486 29.700 0.083 0.000 0.763 53 E HN 0.734 nan 8.360 nan 0.000 0.491 54 W N 1.477 122.781 121.300 0.007 0.000 2.218 54 W HA 0.223 4.882 4.660 -0.002 0.000 0.326 54 W C -0.481 176.093 176.519 0.092 0.000 1.276 54 W CA -0.193 57.189 57.345 0.062 0.000 1.210 54 W CB 0.701 30.196 29.460 0.059 0.000 1.143 54 W HN -0.427 nan 8.180 nan 0.000 0.563 55 K N 3.623 123.591 120.400 -0.720 0.000 2.422 55 K HA 0.650 4.969 4.320 -0.002 0.000 0.251 55 K C 0.494 176.273 176.600 -1.369 0.000 0.933 55 K CA -0.139 55.673 56.287 -0.791 0.000 0.798 55 K CB 1.305 33.605 32.500 -0.334 0.000 1.238 55 K HN 0.607 nan 8.250 nan 0.000 0.428 56 A N 1.820 124.011 122.820 -1.049 0.000 1.897 56 A HA 0.050 4.368 4.320 -0.002 0.000 0.215 56 A C 0.895 178.269 177.584 -0.351 0.000 1.181 56 A CA 1.576 53.235 52.037 -0.630 0.000 0.620 56 A CB -0.222 18.414 19.000 -0.606 0.000 0.821 56 A HN 0.778 nan 8.150 nan 0.000 0.443 57 R N -4.933 115.353 120.500 -0.357 0.000 2.716 57 R HA 0.628 4.967 4.340 -0.002 0.000 0.271 57 R C 0.554 176.656 176.300 -0.330 0.000 1.028 57 R CA 0.093 55.987 56.100 -0.344 0.000 0.883 57 R CB 0.510 30.548 30.300 -0.437 0.000 1.250 57 R HN 0.053 nan 8.270 nan 0.000 0.465 58 Q N 0.468 120.116 119.800 -0.254 0.000 2.016 58 Q HA 0.260 4.598 4.340 -0.002 0.000 0.200 58 Q C 1.118 177.010 176.000 -0.180 0.000 0.978 58 Q CA 2.665 58.362 55.803 -0.175 0.000 0.833 58 Q CB -0.272 28.392 28.738 -0.123 0.000 0.895 58 Q HN 0.864 nan 8.270 nan 0.000 0.427 59 M N -1.264 118.190 119.600 -0.243 0.000 2.433 59 M HA 0.699 5.177 4.480 -0.002 0.000 0.290 59 M C -0.977 175.154 176.300 -0.281 0.000 1.173 59 M CA -0.858 54.336 55.300 -0.176 0.000 0.905 59 M CB 1.154 33.703 32.600 -0.084 0.000 1.692 59 M HN 0.385 nan 8.290 nan 0.000 0.462 60 Y N 1.591 121.871 120.300 -0.034 0.000 2.833 60 Y HA 0.300 4.849 4.550 -0.002 0.000 0.339 60 Y C 0.918 176.771 175.900 -0.078 0.000 1.032 60 Y CA -0.456 57.617 58.100 -0.045 0.000 1.450 60 Y CB 0.295 38.702 38.460 -0.089 0.000 1.296 60 Y HN 0.883 nan 8.280 nan 0.000 0.535 61 D N -1.490 118.933 120.400 0.038 0.000 2.358 61 D HA -0.021 4.618 4.640 -0.002 0.000 0.224 61 D C 0.047 176.355 176.300 0.014 0.000 1.123 61 D CA 0.129 54.137 54.000 0.013 0.000 0.833 61 D CB -0.085 40.713 40.800 -0.003 0.000 0.946 61 D HN 0.425 nan 8.370 nan 0.000 0.505 62 D N 0.356 120.776 120.400 0.033 0.000 2.785 62 D HA 0.056 4.695 4.640 -0.002 0.000 0.324 62 D C 1.106 177.437 176.300 0.052 0.000 1.523 62 D CA -0.380 53.637 54.000 0.027 0.000 0.789 62 D CB -1.008 39.799 40.800 0.010 0.000 1.171 62 D HN 0.482 nan 8.370 nan 0.000 0.447 63 I N -3.380 117.238 120.570 0.079 0.000 4.154 63 I HA 0.299 4.468 4.170 -0.002 0.000 0.334 63 I C 0.836 176.991 176.117 0.063 0.000 1.371 63 I CA -0.316 61.054 61.300 0.118 0.000 1.110 63 I CB 0.558 38.711 38.000 0.256 0.000 1.085 63 I HN -0.320 nan 8.210 nan 0.000 0.398 64 E N 1.856 122.074 120.200 0.030 0.000 2.204 64 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 64 E C 0.873 177.456 176.600 -0.029 0.000 0.989 64 E CA 1.042 57.439 56.400 -0.005 0.000 0.824 64 E CB -0.143 29.551 29.700 -0.011 0.000 0.756 64 E HN 0.584 nan 8.360 nan 0.000 0.477 65 D N 0.199 120.589 120.400 -0.017 0.000 2.340 65 D HA 0.076 4.715 4.640 -0.002 0.000 0.220 65 D C 0.687 176.969 176.300 -0.030 0.000 1.039 65 D CA -0.056 53.930 54.000 -0.022 0.000 0.866 65 D CB 0.325 41.118 40.800 -0.011 0.000 0.913 65 D HN 0.182 nan 8.370 nan 0.000 0.523 66 I N 1.516 122.064 120.570 -0.036 0.000 2.775 66 I HA -0.149 4.020 4.170 -0.002 0.000 0.290 66 I C 0.192 176.259 176.117 -0.083 0.000 1.203 66 I CA -0.161 61.116 61.300 -0.039 0.000 1.433 66 I CB 0.530 38.521 38.000 -0.015 0.000 1.354 66 I HN -0.248 nan 8.210 nan 0.000 0.579 67 L N 7.814 129.005 121.223 -0.054 0.000 2.292 67 L HA 0.366 4.705 4.340 -0.002 0.000 0.284 67 L C 0.079 176.901 176.870 -0.080 0.000 1.065 67 L CA -0.110 54.693 54.840 -0.061 0.000 0.806 67 L CB 0.898 42.935 42.059 -0.036 0.000 1.175 67 L HN 0.356 nan 8.230 nan 0.000 0.431 68 I N 3.732 124.241 120.570 -0.101 0.000 2.310 68 I HA 0.202 4.371 4.170 -0.002 0.000 0.287 68 I C 1.268 177.339 176.117 -0.076 0.000 1.073 68 I CA -0.340 60.894 61.300 -0.110 0.000 1.216 68 I CB 1.174 39.080 38.000 -0.157 0.000 1.415 68 I HN 0.770 nan 8.210 nan 0.000 0.480 69 A N 4.224 127.001 122.820 -0.071 0.000 1.940 69 A HA -0.077 4.241 4.320 -0.002 0.000 0.219 69 A C 1.184 178.740 177.584 -0.047 0.000 1.176 69 A CA 1.528 53.534 52.037 -0.051 0.000 0.631 69 A CB -0.154 18.817 19.000 -0.048 0.000 0.814 69 A HN 0.604 nan 8.150 nan 0.000 0.446 70 T N 1.037 115.552 114.554 -0.065 0.000 3.296 70 T HA 0.418 4.766 4.350 -0.002 0.000 0.333 70 T C -3.009 171.659 174.700 -0.053 0.000 1.280 70 T CA -0.983 61.087 62.100 -0.050 0.000 1.558 70 T CB 1.363 70.199 68.868 -0.053 0.000 0.929 70 T HN 0.067 nan 8.240 nan 0.000 0.596 71 P HA 0.269 nan 4.420 nan 0.000 0.269 71 P C -0.659 176.667 177.300 0.043 0.000 1.209 71 P CA -0.382 62.726 63.100 0.013 0.000 0.776 71 P CB 0.660 32.401 31.700 0.069 0.000 0.876 72 L N 2.401 123.678 121.223 0.090 0.000 2.305 72 L HA 0.378 4.717 4.340 -0.002 0.000 0.284 72 L C 0.607 177.564 176.870 0.144 0.000 1.013 72 L CA -0.655 54.260 54.840 0.126 0.000 0.819 72 L CB 1.398 43.575 42.059 0.198 0.000 1.227 72 L HN 0.361 nan 8.230 nan 0.000 0.417 73 Q N 3.409 123.243 119.800 0.057 0.000 2.288 73 Q HA 0.196 4.535 4.340 -0.002 0.000 0.258 73 Q C -0.892 175.060 176.000 -0.079 0.000 0.957 73 Q CA -0.324 55.486 55.803 0.012 0.000 0.919 73 Q CB 0.945 29.673 28.738 -0.016 0.000 1.185 73 Q HN 0.521 nan 8.270 nan 0.000 0.408 74 Q N 3.000 122.754 119.800 -0.077 0.000 2.398 74 Q HA 0.330 4.668 4.340 -0.002 0.000 0.251 74 Q C -1.170 174.731 176.000 -0.165 0.000 0.999 74 Q CA -0.482 55.190 55.803 -0.218 0.000 0.874 74 Q CB 1.701 30.350 28.738 -0.148 0.000 1.215 74 Q HN 0.420 nan 8.270 nan 0.000 0.470 75 V N 3.083 122.886 119.914 -0.185 0.000 2.370 75 V HA 0.310 4.429 4.120 -0.002 0.000 0.283 75 V C 0.121 176.210 176.094 -0.009 0.000 1.023 75 V CA -0.391 61.864 62.300 -0.075 0.000 0.857 75 V CB 1.637 33.431 31.823 -0.049 0.000 0.985 75 V HN 0.708 nan 8.190 nan 0.000 0.443 76 T N 3.909 118.459 114.554 -0.006 0.000 2.902 76 T HA 0.665 5.014 4.350 -0.002 0.000 0.283 76 T C -0.044 174.710 174.700 0.090 0.000 1.009 76 T CA -0.506 61.605 62.100 0.019 0.000 1.051 76 T CB 1.537 70.350 68.868 -0.092 0.000 0.999 76 T HN 0.867 nan 8.240 nan 0.000 0.474 77 S N 0.530 116.341 115.700 0.184 0.000 2.564 77 S HA 0.970 5.439 4.470 -0.002 0.000 0.274 77 S C -0.214 174.595 174.600 0.349 0.000 1.124 77 S CA -0.275 58.057 58.200 0.221 0.000 0.869 77 S CB 2.053 65.346 63.200 0.155 0.000 1.105 77 S HN 1.428 nan 8.310 nan 0.000 0.472 78 G N 0.657 109.645 108.800 0.313 0.000 2.325 78 G HA2 0.423 4.382 3.960 -0.002 0.000 0.285 78 G HA3 0.423 4.382 3.960 -0.002 0.000 0.285 78 G C -2.095 172.877 174.900 0.121 0.000 1.303 78 G CA -0.084 45.109 45.100 0.154 0.000 0.970 78 G HN 1.490 nan 8.290 nan 0.000 0.490 79 Q N -0.970 118.683 119.800 -0.246 0.000 2.575 79 Q HA 0.550 4.889 4.340 -0.002 0.000 0.290 79 Q C 0.565 176.329 176.000 -0.392 0.000 0.963 79 Q CA 0.160 55.866 55.803 -0.163 0.000 0.783 79 Q CB 1.168 29.870 28.738 -0.060 0.000 1.467 79 Q HN 2.830 nan 8.270 nan 0.000 0.402 80 G N 0.005 108.693 108.800 -0.187 0.000 2.323 80 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.292 80 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.292 80 G C 0.983 175.712 174.900 -0.286 0.000 1.040 80 G CA 1.163 46.154 45.100 -0.181 0.000 0.942 80 G HN 2.049 nan 8.290 nan 0.000 0.506 81 G N -3.227 105.382 108.800 -0.318 0.000 2.168 81 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.263 81 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.263 81 G C 0.298 174.926 174.900 -0.453 0.000 0.977 81 G CA 0.620 45.586 45.100 -0.223 0.000 0.659 81 G HN 1.749 nan 8.290 nan 0.000 0.533 82 V N 0.657 120.029 119.914 -0.904 0.000 2.376 82 V HA 0.760 4.878 4.120 -0.002 0.000 0.287 82 V C -0.439 175.185 176.094 -0.782 0.000 1.015 82 V CA -0.673 61.262 62.300 -0.608 0.000 0.834 82 V CB 0.849 32.347 31.823 -0.543 0.000 1.001 82 V HN 0.271 nan 8.190 nan 0.000 0.428 83 F N 1.098 121.175 119.950 0.211 0.000 2.588 83 F HA 0.652 5.178 4.527 -0.002 0.000 0.314 83 F C 0.474 176.478 175.800 0.339 0.000 1.069 83 F CA -0.758 57.355 58.000 0.188 0.000 0.931 83 F CB 2.280 41.297 39.000 0.027 0.000 1.260 83 F HN 0.217 nan 8.300 nan 0.000 0.465 84 T N 1.306 116.134 114.554 0.457 0.000 2.829 84 T HA 0.377 4.725 4.350 -0.002 0.000 0.282 84 T C -0.897 173.932 174.700 0.215 0.000 0.990 84 T CA -0.618 61.667 62.100 0.309 0.000 1.028 84 T CB 1.468 70.495 68.868 0.266 0.000 0.951 84 T HN 0.529 nan 8.240 nan 0.000 0.460 85 Q N 1.764 121.661 119.800 0.162 0.000 2.337 85 Q HA 0.532 4.871 4.340 -0.002 0.000 0.266 85 Q C -1.886 174.213 176.000 0.166 0.000 1.023 85 Q CA -0.894 54.969 55.803 0.101 0.000 0.829 85 Q CB 1.333 30.102 28.738 0.052 0.000 1.306 85 Q HN 0.689 nan 8.270 nan 0.000 0.449 86 Y N 2.278 122.533 120.300 -0.075 0.000 2.462 86 Y HA 0.461 5.010 4.550 -0.002 0.000 0.346 86 Y C -1.727 174.068 175.900 -0.175 0.000 0.976 86 Y CA -1.110 56.982 58.100 -0.013 0.000 1.044 86 Y CB 1.437 39.916 38.460 0.031 0.000 1.230 86 Y HN 0.734 nan 8.280 nan 0.000 0.455 87 H N 3.785 122.824 119.070 -0.052 0.000 2.511 87 H HA 0.412 4.966 4.556 -0.002 0.000 0.328 87 H C -0.894 174.219 175.328 -0.358 0.000 1.044 87 H CA -0.854 55.093 56.048 -0.168 0.000 1.212 87 H CB 1.465 31.238 29.762 0.017 0.000 1.428 87 H HN 0.517 nan 8.280 nan 0.000 0.483 88 K N 3.112 123.347 120.400 -0.274 0.000 2.235 88 K HA 0.303 4.621 4.320 -0.002 0.000 0.266 88 K C -0.671 175.904 176.600 -0.041 0.000 0.980 88 K CA -0.850 55.317 56.287 -0.200 0.000 0.849 88 K CB 0.695 33.053 32.500 -0.237 0.000 1.098 88 K HN 0.472 nan 8.250 nan 0.000 0.445 89 K N 3.928 124.327 120.400 -0.002 0.000 2.339 89 K HA 0.134 4.453 4.320 -0.002 0.000 0.286 89 K C -0.259 176.347 176.600 0.010 0.000 1.050 89 K CA -0.364 55.930 56.287 0.013 0.000 0.956 89 K CB 0.753 33.264 32.500 0.019 0.000 0.990 89 K HN 0.398 nan 8.250 nan 0.000 0.475 90 K N 2.210 122.618 120.400 0.013 0.000 2.245 90 K HA 0.351 4.670 4.320 -0.002 0.000 0.234 90 K C 0.108 176.715 176.600 0.012 0.000 1.021 90 K CA -0.911 55.385 56.287 0.016 0.000 0.898 90 K CB 0.858 33.372 32.500 0.025 0.000 1.163 90 K HN 0.292 nan 8.250 nan 0.000 0.459 91 K N 0.713 121.120 120.400 0.012 0.000 2.219 91 K HA 0.215 4.534 4.320 -0.002 0.000 0.258 91 K C 0.204 176.807 176.600 0.004 0.000 1.008 91 K CA -0.171 56.121 56.287 0.007 0.000 0.928 91 K CB 0.483 32.988 32.500 0.008 0.000 0.983 91 K HN 0.763 nan 8.250 nan 0.000 0.484 92 A N 2.095 124.913 122.820 -0.003 0.000 2.507 92 A HA 0.226 4.545 4.320 -0.002 0.000 0.235 92 A C 0.140 177.721 177.584 -0.006 0.000 1.070 92 A CA 0.491 52.522 52.037 -0.010 0.000 0.768 92 A CB 0.193 19.183 19.000 -0.015 0.000 1.011 92 A HN 0.754 nan 8.150 nan 0.000 0.502 93 M N 0.287 119.879 119.600 -0.013 0.000 2.578 93 M HA 0.367 4.846 4.480 -0.002 0.000 0.276 93 M C -0.734 175.548 176.300 -0.030 0.000 1.245 93 M CA -0.541 54.757 55.300 -0.004 0.000 0.871 93 M CB 1.871 34.490 32.600 0.031 0.000 1.722 93 M HN 0.858 nan 8.290 nan 0.000 0.473 94 R N 0.750 121.232 120.500 -0.030 0.000 2.596 94 R HA 0.446 4.785 4.340 -0.002 0.000 0.267 94 R C 0.657 176.911 176.300 -0.077 0.000 1.026 94 R CA -0.720 55.343 56.100 -0.061 0.000 1.087 94 R CB 1.095 31.368 30.300 -0.046 0.000 1.132 94 R HN 0.552 nan 8.270 nan 0.000 0.531 95 V N 1.544 121.360 119.914 -0.163 0.000 2.332 95 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 95 V C 2.299 178.360 176.094 -0.055 0.000 1.055 95 V CA 2.522 64.687 62.300 -0.225 0.000 1.038 95 V CB -0.839 30.715 31.823 -0.449 0.000 0.651 95 V HN 1.124 nan 8.190 nan 0.000 0.450 96 G N -1.149 107.618 108.800 -0.056 0.000 2.440 96 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 96 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 96 G C 1.483 176.344 174.900 -0.064 0.000 1.154 96 G CA 0.960 46.025 45.100 -0.058 0.000 0.767 96 G HN 0.560 nan 8.290 nan 0.000 0.552 97 Q N -1.129 118.650 119.800 -0.035 0.000 2.079 97 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 97 Q C 2.252 178.233 176.000 -0.033 0.000 0.974 97 Q CA 1.315 57.099 55.803 -0.032 0.000 0.840 97 Q CB -0.293 28.439 28.738 -0.011 0.000 0.898 97 Q HN 0.646 nan 8.270 nan 0.000 0.430 98 Y N 1.467 121.702 120.300 -0.109 0.000 2.145 98 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 98 Y C 2.521 178.344 175.900 -0.128 0.000 1.145 98 Y CA 1.804 59.856 58.100 -0.080 0.000 1.148 98 Y CB -0.042 38.403 38.460 -0.026 0.000 0.981 98 Y HN -0.069 nan 8.280 nan 0.000 0.507 99 R N 0.394 120.799 120.500 -0.159 0.000 2.096 99 R HA -0.218 4.120 4.340 -0.002 0.000 0.240 99 R C 2.369 178.407 176.300 -0.437 0.000 1.139 99 R CA 2.074 57.767 56.100 -0.678 0.000 0.952 99 R CB -0.307 29.520 30.300 -0.788 0.000 0.854 99 R HN 0.337 nan 8.270 nan 0.000 0.436 100 R N 0.120 120.462 120.500 -0.262 0.000 2.096 100 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 100 R C 2.388 178.596 176.300 -0.155 0.000 1.127 100 R CA 1.313 57.309 56.100 -0.174 0.000 0.968 100 R CB -0.438 29.795 30.300 -0.112 0.000 0.861 100 R HN 0.219 nan 8.270 nan 0.000 0.440 101 L N 0.752 121.851 121.223 -0.206 0.000 2.017 101 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 101 L C 2.316 179.053 176.870 -0.221 0.000 1.073 101 L CA 1.938 56.647 54.840 -0.219 0.000 0.745 101 L CB -0.647 41.196 42.059 -0.360 0.000 0.894 101 L HN 0.125 nan 8.230 nan 0.000 0.432 102 A N -0.532 122.079 122.820 -0.347 0.000 1.940 102 A HA -0.218 4.100 4.320 -0.002 0.000 0.219 102 A C 1.871 179.462 177.584 0.012 0.000 1.176 102 A CA 2.048 53.985 52.037 -0.167 0.000 0.631 102 A CB -0.701 18.248 19.000 -0.086 0.000 0.814 102 A HN 0.619 nan 8.150 nan 0.000 0.446 103 N N 0.129 118.800 118.700 -0.048 0.000 2.336 103 N HA 0.029 4.768 4.740 -0.002 0.000 0.189 103 N C 0.669 176.183 175.510 0.007 0.000 1.113 103 N CA 0.714 53.759 53.050 -0.008 0.000 0.858 103 N CB -0.110 38.347 38.487 -0.051 0.000 0.970 103 N HN 0.597 nan 8.380 nan 0.000 0.471 104 S N -0.144 115.574 115.700 0.031 0.000 2.600 104 S HA 0.118 4.587 4.470 -0.002 0.000 0.265 104 S C 1.360 175.985 174.600 0.040 0.000 1.325 104 S CA -0.484 57.742 58.200 0.043 0.000 1.002 104 S CB 1.770 65.020 63.200 0.083 0.000 0.921 104 S HN 0.084 nan 8.310 nan 0.000 0.554 105 K N 0.955 121.357 120.400 0.002 0.000 2.063 105 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 105 K C 2.177 178.741 176.600 -0.061 0.000 1.048 105 K CA 1.625 57.894 56.287 -0.030 0.000 0.928 105 K CB -0.323 32.154 32.500 -0.039 0.000 0.713 105 K HN 0.755 nan 8.250 nan 0.000 0.442 106 K N -0.664 119.676 120.400 -0.100 0.000 2.147 106 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 106 K C 1.115 177.493 176.600 -0.370 0.000 1.049 106 K CA 1.546 57.663 56.287 -0.284 0.000 0.936 106 K CB 0.034 32.265 32.500 -0.448 0.000 0.722 106 K HN 0.206 nan 8.250 nan 0.000 0.446 107 Y N -0.324 119.983 120.300 0.012 0.000 2.430 107 Y HA 0.176 4.724 4.550 -0.002 0.000 0.248 107 Y C 0.564 176.534 175.900 0.117 0.000 1.108 107 Y CA -0.581 57.554 58.100 0.060 0.000 1.264 107 Y CB 0.310 38.774 38.460 0.008 0.000 1.172 107 Y HN 0.054 nan 8.280 nan 0.000 0.520 108 Q N 1.072 120.963 119.800 0.151 0.000 2.474 108 Q HA 0.093 4.432 4.340 -0.002 0.000 0.256 108 Q C 0.063 176.015 176.000 -0.079 0.000 1.048 108 Q CA 0.316 56.158 55.803 0.066 0.000 0.922 108 Q CB 0.488 29.221 28.738 -0.008 0.000 1.288 108 Q HN 0.188 nan 8.270 nan 0.000 0.484 109 T N 5.692 120.132 114.554 -0.190 0.000 2.908 109 T HA 0.171 4.519 4.350 -0.002 0.000 0.301 109 T C -2.154 172.135 174.700 -0.686 0.000 1.019 109 T CA -0.705 60.995 62.100 -0.667 0.000 1.152 109 T CB 0.081 68.688 68.868 -0.435 0.000 0.966 109 T HN 0.564 nan 8.240 nan 0.000 0.540 110 P HA 0.257 nan 4.420 nan 0.000 0.274 110 P C -2.630 174.348 177.300 -0.535 0.000 1.246 110 P CA -1.757 61.005 63.100 -0.563 0.000 0.795 110 P CB -0.418 30.983 31.700 -0.498 0.000 1.006 111 P HA 0.134 nan 4.420 nan 0.000 0.275 111 P C -0.778 176.463 177.300 -0.098 0.000 1.227 111 P CA 0.460 63.445 63.100 -0.191 0.000 0.781 111 P CB 0.141 31.787 31.700 -0.090 0.000 0.906 112 H N -0.816 118.201 119.070 -0.087 0.000 3.038 112 H HA 0.305 4.859 4.556 -0.002 0.000 0.362 112 H C 0.097 175.416 175.328 -0.016 0.000 1.167 112 H CA -0.890 55.120 56.048 -0.063 0.000 1.197 112 H CB 1.133 30.844 29.762 -0.085 0.000 1.840 112 H HN 0.248 nan 8.280 nan 0.000 0.540 113 Q N 1.067 120.909 119.800 0.071 0.000 2.187 113 Q HA -0.029 4.310 4.340 -0.002 0.000 0.199 113 Q C -0.215 175.745 176.000 -0.067 0.000 0.957 113 Q CA 1.744 57.552 55.803 0.008 0.000 0.857 113 Q CB 0.153 28.903 28.738 0.020 0.000 0.929 113 Q HN 0.744 nan 8.270 nan 0.000 0.453 114 N N -3.301 115.323 118.700 -0.127 0.000 3.373 114 N HA -0.034 4.705 4.740 -0.002 0.000 0.275 114 N C -0.254 175.221 175.510 -0.060 0.000 1.489 114 N CA -0.649 52.343 53.050 -0.097 0.000 0.872 114 N CB -0.398 38.103 38.487 0.024 0.000 1.555 114 N HN -0.118 nan 8.380 nan 0.000 0.500 115 F N 0.668 120.602 119.950 -0.026 0.000 2.069 115 F HA 0.113 4.639 4.527 -0.002 0.000 0.298 115 F C 2.254 178.142 175.800 0.146 0.000 1.113 115 F CA 2.408 60.459 58.000 0.086 0.000 1.214 115 F CB -0.863 38.222 39.000 0.142 0.000 0.978 115 F HN 0.693 nan 8.300 nan 0.000 0.474 116 A N 0.004 122.767 122.820 -0.095 0.000 1.892 116 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 116 A C 2.064 179.570 177.584 -0.129 0.000 1.188 116 A CA 2.252 54.199 52.037 -0.151 0.000 0.631 116 A CB -1.417 17.625 19.000 0.070 0.000 0.822 116 A HN 0.553 nan 8.150 nan 0.000 0.447 117 D N -0.607 119.764 120.400 -0.047 0.000 2.104 117 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 117 D C 1.775 178.081 176.300 0.010 0.000 0.994 117 D CA 1.445 55.446 54.000 0.001 0.000 0.830 117 D CB -0.317 40.500 40.800 0.028 0.000 0.959 117 D HN 0.250 nan 8.370 nan 0.000 0.452 118 L N 0.987 122.215 121.223 0.008 0.000 2.056 118 L HA -0.054 4.284 4.340 -0.002 0.000 0.207 118 L C 2.271 179.179 176.870 0.064 0.000 1.078 118 L CA 1.873 56.770 54.840 0.095 0.000 0.749 118 L CB -0.739 41.488 42.059 0.280 0.000 0.901 118 L HN 0.116 nan 8.230 nan 0.000 0.433 119 E N -1.397 118.712 120.200 -0.151 0.000 2.077 119 E HA -0.304 4.045 4.350 -0.002 0.000 0.193 119 E C 2.178 178.907 176.600 0.214 0.000 0.989 119 E CA 1.433 57.830 56.400 -0.007 0.000 0.800 119 E CB -0.060 29.448 29.700 -0.320 0.000 0.746 119 E HN 0.531 nan 8.360 nan 0.000 0.452 120 Q N 0.548 120.427 119.800 0.132 0.000 2.084 120 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 120 Q C 2.147 178.238 176.000 0.151 0.000 0.978 120 Q CA 1.912 57.822 55.803 0.177 0.000 0.844 120 Q CB -0.353 28.446 28.738 0.102 0.000 0.898 120 Q HN 0.470 nan 8.270 nan 0.000 0.426 121 R N -1.145 119.419 120.500 0.106 0.000 2.096 121 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 121 R C 2.318 178.671 176.300 0.088 0.000 1.127 121 R CA 1.736 57.892 56.100 0.092 0.000 0.968 121 R CB -0.600 29.742 30.300 0.069 0.000 0.861 121 R HN 0.651 nan 8.270 nan 0.000 0.440 122 Y N -0.078 120.189 120.300 -0.054 0.000 2.097 122 Y HA -0.278 4.271 4.550 -0.002 0.000 0.282 122 Y C 1.658 177.213 175.900 -0.575 0.000 1.152 122 Y CA 1.520 59.305 58.100 -0.525 0.000 1.136 122 Y CB -0.465 37.258 38.460 -1.227 0.000 0.975 122 Y HN 0.049 nan 8.280 nan 0.000 0.498 123 W N 0.410 121.577 121.300 -0.221 0.000 2.402 123 W HA -0.027 4.631 4.660 -0.002 0.000 0.286 123 W C 2.598 179.047 176.519 -0.116 0.000 1.221 123 W CA 1.770 59.025 57.345 -0.151 0.000 1.257 123 W CB -0.374 29.123 29.460 0.062 0.000 1.120 123 W HN 0.043 nan 8.180 nan 0.000 0.551 124 K N 0.214 120.668 120.400 0.089 0.000 2.432 124 K HA -0.032 4.287 4.320 -0.002 0.000 0.196 124 K C 1.569 178.111 176.600 -0.096 0.000 1.038 124 K CA 1.515 57.825 56.287 0.040 0.000 0.986 124 K CB -1.116 31.413 32.500 0.048 0.000 0.782 124 K HN 0.270 nan 8.250 nan 0.000 0.485 125 S N -0.073 115.448 115.700 -0.298 0.000 2.527 125 S HA 0.006 4.474 4.470 -0.002 0.000 0.222 125 S C 0.598 174.858 174.600 -0.567 0.000 0.985 125 S CA -0.439 57.518 58.200 -0.405 0.000 0.921 125 S CB -0.440 62.472 63.200 -0.479 0.000 0.772 125 S HN 0.625 nan 8.310 nan 0.000 0.529 126 H N 2.407 121.184 119.070 -0.487 0.000 2.548 126 H HA 0.292 4.847 4.556 -0.002 0.000 0.331 126 H C -1.564 173.573 175.328 -0.317 0.000 1.093 126 H CA -1.593 54.069 56.048 -0.645 0.000 1.367 126 H CB 1.090 30.001 29.762 -1.418 0.000 1.455 126 H HN 0.167 nan 8.280 nan 0.000 0.519 127 P HA -0.070 nan 4.420 nan 0.000 0.213 127 P C 0.717 177.918 177.300 -0.164 0.000 1.170 127 P CA 1.337 64.378 63.100 -0.099 0.000 0.893 127 P CB 0.154 31.858 31.700 0.006 0.000 0.784 128 G N -0.261 108.461 108.800 -0.129 0.000 2.622 128 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.272 128 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.272 128 G C -0.057 174.767 174.900 -0.127 0.000 1.308 128 G CA 0.046 45.060 45.100 -0.142 0.000 0.919 128 G HN 0.571 nan 8.290 nan 0.000 0.565 129 N N 1.848 120.471 118.700 -0.129 0.000 2.452 129 N HA 0.446 5.185 4.740 -0.002 0.000 0.266 129 N C -1.859 173.598 175.510 -0.089 0.000 1.209 129 N CA -0.676 52.308 53.050 -0.110 0.000 0.929 129 N CB 0.711 39.113 38.487 -0.142 0.000 1.063 129 N HN 0.463 nan 8.380 nan 0.000 0.472 130 P HA 0.200 nan 4.420 nan 0.000 0.276 130 P C -2.706 174.650 177.300 0.094 0.000 1.253 130 P CA -1.186 61.906 63.100 -0.014 0.000 0.766 130 P CB 0.688 32.379 31.700 -0.015 0.000 0.845 131 P HA 0.355 nan 4.420 nan 0.000 0.279 131 P C -0.425 176.927 177.300 0.087 0.000 1.276 131 P CA -0.432 62.752 63.100 0.139 0.000 0.801 131 P CB 1.250 32.953 31.700 0.005 0.000 1.127 132 I N 0.543 121.135 120.570 0.037 0.000 2.406 132 I HA 0.252 4.420 4.170 -0.002 0.000 0.290 132 I C -0.563 175.775 176.117 0.368 0.000 0.999 132 I CA -0.871 60.504 61.300 0.125 0.000 1.124 132 I CB 1.284 39.291 38.000 0.011 0.000 1.289 132 I HN 0.263 nan 8.210 nan 0.000 0.441 133 Y N 4.610 125.038 120.300 0.213 0.000 2.328 133 Y HA 0.497 5.046 4.550 -0.002 0.000 0.337 133 Y C 0.611 176.575 175.900 0.107 0.000 0.966 133 Y CA -1.959 56.277 58.100 0.226 0.000 1.136 133 Y CB 1.950 40.528 38.460 0.196 0.000 1.170 133 Y HN 0.586 nan 8.280 nan 0.000 0.470 134 G N 4.970 113.848 108.800 0.129 0.000 3.213 134 G HA2 0.459 4.417 3.960 -0.002 0.000 0.263 134 G HA3 0.459 4.417 3.960 -0.002 0.000 0.263 134 G C -0.086 174.610 174.900 -0.340 0.000 0.829 134 G CA 0.090 45.048 45.100 -0.236 0.000 1.983 134 G HN 0.771 nan 8.290 nan 0.000 0.616 135 A N 1.107 123.618 122.820 -0.516 0.000 2.264 135 A HA 0.610 4.929 4.320 -0.002 0.000 0.304 135 A C 0.657 177.756 177.584 -0.809 0.000 1.100 135 A CA -0.358 51.207 52.037 -0.786 0.000 0.839 135 A CB 0.474 19.018 19.000 -0.759 0.000 1.121 135 A HN 0.482 nan 8.150 nan 0.000 0.496 136 D N -0.899 118.726 120.400 -1.291 0.000 2.746 136 D HA -0.140 4.499 4.640 -0.002 0.000 0.236 136 D C -0.513 175.003 176.300 -1.307 0.000 1.129 136 D CA 1.170 54.180 54.000 -1.650 0.000 0.691 136 D CB -1.640 38.531 40.800 -1.049 0.000 1.077 136 D HN 0.508 nan 8.370 nan 0.000 0.432 137 I N 0.441 120.494 120.570 -0.863 0.000 2.325 137 I HA 0.067 4.236 4.170 -0.002 0.000 0.291 137 I C 1.000 177.034 176.117 -0.138 0.000 1.019 137 I CA -0.301 60.770 61.300 -0.381 0.000 1.302 137 I CB 1.422 39.313 38.000 -0.181 0.000 1.401 137 I HN -0.070 nan 8.210 nan 0.000 0.485 138 S N 4.984 120.700 115.700 0.026 0.000 2.498 138 S HA 0.592 5.060 4.470 -0.002 0.000 0.281 138 S C 0.111 174.767 174.600 0.093 0.000 1.265 138 S CA 0.293 58.600 58.200 0.180 0.000 1.071 138 S CB -0.192 63.090 63.200 0.136 0.000 0.894 138 S HN 0.966 nan 8.310 nan 0.000 0.491 139 G N 2.377 111.238 108.800 0.102 0.000 2.336 139 G HA2 0.402 4.361 3.960 -0.002 0.000 0.300 139 G HA3 0.402 4.361 3.960 -0.002 0.000 0.300 139 G C -1.269 173.694 174.900 0.104 0.000 1.375 139 G CA -0.197 44.952 45.100 0.082 0.000 0.885 139 G HN 0.940 nan 8.290 nan 0.000 0.599 140 S N -1.428 114.340 115.700 0.115 0.000 2.541 140 S HA 0.651 5.120 4.470 -0.002 0.000 0.271 140 S C 0.218 174.900 174.600 0.135 0.000 1.133 140 S CA -0.655 57.654 58.200 0.183 0.000 0.876 140 S CB 1.531 64.861 63.200 0.217 0.000 1.105 140 S HN 0.791 nan 8.310 nan 0.000 0.470 141 L N 2.832 124.105 121.223 0.083 0.000 2.693 141 L HA 0.424 4.763 4.340 -0.002 0.000 0.235 141 L C -0.485 176.339 176.870 -0.076 0.000 1.127 141 L CA -0.067 54.709 54.840 -0.107 0.000 0.914 141 L CB 0.010 41.802 42.059 -0.444 0.000 1.193 141 L HN 0.540 nan 8.230 nan 0.000 0.502 142 F N 0.954 120.989 119.950 0.141 0.000 2.471 142 F HA 0.091 4.616 4.527 -0.002 0.000 0.353 142 F C 1.139 176.960 175.800 0.035 0.000 1.113 142 F CA -0.076 57.993 58.000 0.115 0.000 1.262 142 F CB 0.503 39.589 39.000 0.143 0.000 1.146 142 F HN -0.032 nan 8.300 nan 0.000 0.578 143 E N 1.729 122.018 120.200 0.148 0.000 2.319 143 E HA 0.075 4.424 4.350 -0.002 0.000 0.268 143 E C 0.644 177.304 176.600 0.099 0.000 1.050 143 E CA -0.610 55.833 56.400 0.072 0.000 0.878 143 E CB 0.815 30.506 29.700 -0.016 0.000 1.066 143 E HN 0.531 nan 8.360 nan 0.000 0.406 144 E N 0.709 120.942 120.200 0.056 0.000 2.204 144 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 144 E C 2.006 178.598 176.600 -0.013 0.000 0.990 144 E CA 1.263 57.672 56.400 0.015 0.000 0.821 144 E CB -0.228 29.465 29.700 -0.012 0.000 0.750 144 E HN 0.536 nan 8.360 nan 0.000 0.477 145 S N 0.137 115.830 115.700 -0.010 0.000 2.419 145 S HA -0.090 4.379 4.470 -0.002 0.000 0.235 145 S C 1.235 175.829 174.600 -0.011 0.000 1.019 145 S CA 0.746 58.934 58.200 -0.021 0.000 0.982 145 S CB -0.542 62.637 63.200 -0.034 0.000 0.789 145 S HN -0.010 nan 8.310 nan 0.000 0.490 146 T N 3.299 117.862 114.554 0.015 0.000 2.743 146 T HA 0.265 4.614 4.350 -0.002 0.000 0.290 146 T C 0.627 175.384 174.700 0.094 0.000 0.908 146 T CA -0.408 61.721 62.100 0.049 0.000 1.092 146 T CB 0.771 69.708 68.868 0.115 0.000 0.882 146 T HN 0.212 nan 8.240 nan 0.000 0.531 147 K N 2.295 122.757 120.400 0.103 0.000 2.358 147 K HA 0.146 4.465 4.320 -0.002 0.000 0.197 147 K C 0.175 176.840 176.600 0.109 0.000 1.025 147 K CA 0.163 56.490 56.287 0.067 0.000 1.104 147 K CB 0.628 33.150 32.500 0.036 0.000 0.855 147 K HN 0.527 nan 8.250 nan 0.000 0.531 148 Q N -0.530 119.428 119.800 0.264 0.000 2.322 148 Q HA 0.259 4.598 4.340 -0.002 0.000 0.265 148 Q C -0.969 175.215 176.000 0.306 0.000 0.985 148 Q CA -0.357 55.578 55.803 0.220 0.000 0.849 148 Q CB 1.078 29.951 28.738 0.226 0.000 1.274 148 Q HN 0.083 nan 8.270 nan 0.000 0.449 149 W N 0.632 121.708 121.300 -0.375 0.000 3.294 149 W HA -0.214 4.444 4.660 -0.002 0.000 0.333 149 W C -0.291 175.987 176.519 -0.403 0.000 1.285 149 W CA 0.133 57.109 57.345 -0.616 0.000 0.650 149 W CB -1.344 27.496 29.460 -1.033 0.000 2.374 149 W HN 0.603 nan 8.180 nan 0.000 1.248 150 N N 1.731 120.262 118.700 -0.283 0.000 2.411 150 N HA 0.136 4.875 4.740 -0.002 0.000 0.259 150 N C 0.807 175.897 175.510 -0.700 0.000 1.103 150 N CA 0.092 52.798 53.050 -0.572 0.000 0.954 150 N CB 0.909 39.302 38.487 -0.156 0.000 1.085 150 N HN 0.061 nan 8.380 nan 0.000 0.485 151 L N 3.724 124.346 121.223 -1.002 0.000 2.265 151 L HA -0.002 4.337 4.340 -0.002 0.000 0.215 151 L C 2.209 178.827 176.870 -0.419 0.000 1.117 151 L CA 1.326 55.824 54.840 -0.569 0.000 0.782 151 L CB -0.594 41.307 42.059 -0.264 0.000 0.914 151 L HN 0.742 nan 8.230 nan 0.000 0.441 152 G N -2.567 105.989 108.800 -0.407 0.000 2.650 152 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.214 152 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.214 152 G C 0.209 174.577 174.900 -0.887 0.000 1.136 152 G CA 0.189 44.955 45.100 -0.556 0.000 0.789 152 G HN 0.561 nan 8.290 nan 0.000 0.536 153 H N -1.095 117.804 119.070 -0.286 0.000 2.947 153 H HA 0.279 4.834 4.556 -0.002 0.000 0.222 153 H C 1.175 176.287 175.328 -0.359 0.000 1.414 153 H CA -0.473 55.419 56.048 -0.260 0.000 1.224 153 H CB 0.298 29.946 29.762 -0.190 0.000 2.100 153 H HN 0.069 nan 8.280 nan 0.000 0.524 154 L N 0.049 121.013 121.223 -0.433 0.000 2.275 154 L HA 0.054 4.393 4.340 -0.002 0.000 0.215 154 L C 1.716 178.363 176.870 -0.372 0.000 1.119 154 L CA 1.135 55.570 54.840 -0.674 0.000 0.790 154 L CB -0.072 41.343 42.059 -1.074 0.000 0.919 154 L HN 0.753 nan 8.230 nan 0.000 0.443 155 G N 0.947 109.611 108.800 -0.228 0.000 2.198 155 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 155 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 155 G C 0.423 175.265 174.900 -0.097 0.000 1.025 155 G CA 0.503 45.525 45.100 -0.130 0.000 0.769 155 G HN 0.449 nan 8.290 nan 0.000 0.507 156 T N -2.215 112.279 114.554 -0.099 0.000 2.824 156 T HA 0.601 4.950 4.350 -0.002 0.000 0.277 156 T C 2.126 176.819 174.700 -0.012 0.000 0.975 156 T CA -0.143 61.932 62.100 -0.042 0.000 0.966 156 T CB 0.992 69.860 68.868 0.001 0.000 1.054 156 T HN 1.088 nan 8.240 nan 0.000 0.533 157 I N -0.823 119.768 120.570 0.035 0.000 3.083 157 I HA 0.079 4.248 4.170 -0.002 0.000 0.273 157 I C 1.932 178.172 176.117 0.205 0.000 1.297 157 I CA 0.717 62.089 61.300 0.121 0.000 1.452 157 I CB -0.592 37.531 38.000 0.205 0.000 1.078 157 I HN 0.429 nan 8.210 nan 0.000 0.484 158 L N 2.032 123.289 121.223 0.056 0.000 2.261 158 L HA -0.181 4.158 4.340 -0.002 0.000 0.216 158 L C 1.700 178.581 176.870 0.020 0.000 1.114 158 L CA 1.759 56.610 54.840 0.019 0.000 0.777 158 L CB -0.999 40.958 42.059 -0.169 0.000 0.910 158 L HN 0.244 nan 8.230 nan 0.000 0.440 159 D N -0.526 119.861 120.400 -0.021 0.000 2.265 159 D HA -0.192 4.447 4.640 -0.002 0.000 0.208 159 D C 2.251 178.502 176.300 -0.081 0.000 0.977 159 D CA 1.088 55.049 54.000 -0.066 0.000 0.871 159 D CB -0.173 40.587 40.800 -0.068 0.000 0.925 159 D HN 0.397 nan 8.370 nan 0.000 0.485 160 L N 0.255 121.437 121.223 -0.068 0.000 2.265 160 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 160 L C 2.459 179.143 176.870 -0.310 0.000 1.117 160 L CA 0.348 55.061 54.840 -0.211 0.000 0.782 160 L CB -0.254 41.606 42.059 -0.332 0.000 0.914 160 L HN 0.126 nan 8.230 nan 0.000 0.441 161 L N 0.005 121.078 121.223 -0.249 0.000 1.994 161 L HA -0.261 4.078 4.340 -0.002 0.000 0.208 161 L C 2.611 179.363 176.870 -0.196 0.000 1.071 161 L CA 1.786 56.467 54.840 -0.264 0.000 0.745 161 L CB -0.124 41.756 42.059 -0.299 0.000 0.892 161 L HN 0.356 nan 8.230 nan 0.000 0.431 162 E N -0.804 119.300 120.200 -0.160 0.000 2.047 162 E HA -0.293 4.056 4.350 -0.002 0.000 0.191 162 E C 2.174 178.711 176.600 -0.105 0.000 0.987 162 E CA 1.190 57.518 56.400 -0.119 0.000 0.799 162 E CB -0.009 29.627 29.700 -0.106 0.000 0.752 162 E HN 0.445 nan 8.360 nan 0.000 0.449 163 Q N -0.327 119.405 119.800 -0.113 0.000 2.084 163 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 163 Q C 1.669 177.608 176.000 -0.101 0.000 0.978 163 Q CA 1.319 57.064 55.803 -0.097 0.000 0.844 163 Q CB 0.249 28.928 28.738 -0.098 0.000 0.898 163 Q HN 0.212 nan 8.270 nan 0.000 0.426 164 E N -1.197 118.922 120.200 -0.135 0.000 2.251 164 E HA -0.004 4.344 4.350 -0.002 0.000 0.194 164 E C 1.667 178.209 176.600 -0.096 0.000 0.964 164 E CA 0.504 56.829 56.400 -0.126 0.000 0.868 164 E CB 0.322 29.915 29.700 -0.178 0.000 0.828 164 E HN 0.348 nan 8.360 nan 0.000 0.481 165 C N -0.292 118.946 119.300 -0.102 0.000 3.070 165 C HA 0.391 4.850 4.460 -0.002 0.000 0.280 165 C C 1.562 176.526 174.990 -0.043 0.000 1.264 165 C CA 0.182 59.165 59.018 -0.058 0.000 1.690 165 C CB -0.075 27.637 27.740 -0.047 0.000 2.049 165 C HN 0.595 nan 8.230 nan 0.000 0.636 166 G N 1.298 110.063 108.800 -0.059 0.000 2.153 166 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.252 166 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.252 166 G C 0.029 174.903 174.900 -0.043 0.000 0.994 166 G CA 0.470 45.542 45.100 -0.046 0.000 0.698 166 G HN 0.424 nan 8.290 nan 0.000 0.521 167 V N 0.609 120.488 119.914 -0.058 0.000 2.432 167 V HA 0.548 4.667 4.120 -0.002 0.000 0.275 167 V C 0.479 176.528 176.094 -0.075 0.000 1.043 167 V CA -0.545 61.726 62.300 -0.048 0.000 0.925 167 V CB 1.762 33.562 31.823 -0.038 0.000 0.985 167 V HN 0.237 nan 8.190 nan 0.000 0.466 168 V N 7.185 127.068 119.914 -0.051 0.000 2.409 168 V HA 0.521 4.639 4.120 -0.002 0.000 0.291 168 V C -0.287 175.780 176.094 -0.046 0.000 1.020 168 V CA -0.361 61.901 62.300 -0.063 0.000 0.848 168 V CB 1.713 33.507 31.823 -0.049 0.000 0.990 168 V HN 0.688 nan 8.190 nan 0.000 0.430 169 I N 4.028 124.558 120.570 -0.066 0.000 2.420 169 I HA 0.360 4.529 4.170 -0.002 0.000 0.282 169 I C 0.336 176.385 176.117 -0.114 0.000 1.019 169 I CA -0.422 60.850 61.300 -0.047 0.000 1.130 169 I CB 1.530 39.530 38.000 0.000 0.000 1.262 169 I HN 0.581 nan 8.210 nan 0.000 0.454 170 E N 4.518 124.650 120.200 -0.113 0.000 2.415 170 E HA 0.194 4.543 4.350 -0.002 0.000 0.263 170 E C 1.117 177.375 176.600 -0.570 0.000 0.995 170 E CA 0.887 57.157 56.400 -0.218 0.000 0.915 170 E CB 0.680 30.353 29.700 -0.046 0.000 0.951 170 E HN 0.952 nan 8.360 nan 0.000 0.449 171 G N 1.770 110.034 108.800 -0.894 0.000 2.253 171 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.251 171 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.251 171 G C 0.823 175.435 174.900 -0.480 0.000 0.998 171 G CA 0.357 44.665 45.100 -1.319 0.000 0.621 171 G HN 0.430 nan 8.290 nan 0.000 0.524 172 V N 1.377 121.114 119.914 -0.295 0.000 2.602 172 V HA 0.139 4.258 4.120 -0.002 0.000 0.235 172 V C 1.877 177.881 176.094 -0.150 0.000 1.087 172 V CA 1.888 64.102 62.300 -0.144 0.000 1.117 172 V CB -0.040 31.756 31.823 -0.044 0.000 0.820 172 V HN 0.627 nan 8.190 nan 0.000 0.490 173 N N 0.978 119.580 118.700 -0.164 0.000 2.214 173 N HA 0.053 4.791 4.740 -0.002 0.000 0.214 173 N C 0.165 175.571 175.510 -0.173 0.000 1.132 173 N CA 0.525 53.473 53.050 -0.170 0.000 0.856 173 N CB 0.211 38.591 38.487 -0.178 0.000 1.020 173 N HN 0.592 nan 8.380 nan 0.000 0.509 174 T N -2.714 111.725 114.554 -0.192 0.000 2.906 174 T HA 0.593 4.941 4.350 -0.002 0.000 0.295 174 T C -3.381 171.200 174.700 -0.198 0.000 1.075 174 T CA -1.869 60.124 62.100 -0.179 0.000 1.005 174 T CB 2.970 71.751 68.868 -0.144 0.000 1.136 174 T HN -0.163 nan 8.240 nan 0.000 0.498 175 P HA 0.381 nan 4.420 nan 0.000 0.282 175 P C -1.434 175.896 177.300 0.050 0.000 1.249 175 P CA -0.476 62.603 63.100 -0.035 0.000 0.806 175 P CB 0.382 32.106 31.700 0.040 0.000 0.984 176 Y N 0.690 120.987 120.300 -0.004 0.000 2.446 176 Y HA 0.436 4.985 4.550 -0.002 0.000 0.338 176 Y C 0.520 176.341 175.900 -0.131 0.000 1.055 176 Y CA -1.287 56.733 58.100 -0.133 0.000 1.101 176 Y CB 1.338 39.645 38.460 -0.255 0.000 1.221 176 Y HN 0.164 nan 8.280 nan 0.000 0.460 177 L N 3.450 124.605 121.223 -0.113 0.000 2.322 177 L HA 0.418 4.757 4.340 -0.002 0.000 0.279 177 L C -1.367 175.164 176.870 -0.565 0.000 1.036 177 L CA -0.871 53.836 54.840 -0.222 0.000 0.807 177 L CB 1.108 43.058 42.059 -0.181 0.000 1.226 177 L HN 0.522 nan 8.230 nan 0.000 0.433 178 Y N 2.027 122.109 120.300 -0.364 0.000 2.363 178 Y HA 0.378 4.927 4.550 -0.002 0.000 0.325 178 Y C -0.596 175.054 175.900 -0.416 0.000 0.984 178 Y CA -0.506 57.379 58.100 -0.357 0.000 1.248 178 Y CB 1.019 39.338 38.460 -0.235 0.000 1.116 178 Y HN 0.264 nan 8.280 nan 0.000 0.470 179 F N 2.185 122.077 119.950 -0.097 0.000 2.404 179 F HA 0.615 5.141 4.527 -0.002 0.000 0.358 179 F C 0.954 176.859 175.800 0.174 0.000 1.120 179 F CA -0.489 57.447 58.000 -0.106 0.000 1.144 179 F CB 1.097 39.916 39.000 -0.302 0.000 1.133 179 F HN 0.559 nan 8.300 nan 0.000 0.495 180 G N 3.644 112.706 108.800 0.436 0.000 2.537 180 G HA2 0.794 4.752 3.960 -0.002 0.000 0.323 180 G HA3 0.794 4.752 3.960 -0.002 0.000 0.323 180 G C -1.037 174.173 174.900 0.516 0.000 1.207 180 G CA -0.964 44.414 45.100 0.462 0.000 0.976 180 G HN 0.631 nan 8.290 nan 0.000 0.487 181 M N -0.866 118.924 119.600 0.317 0.000 2.755 181 M HA 0.503 4.982 4.480 -0.002 0.000 0.273 181 M C -0.708 175.732 176.300 0.234 0.000 1.278 181 M CA -1.151 54.323 55.300 0.290 0.000 0.819 181 M CB 2.320 35.018 32.600 0.162 0.000 1.694 181 M HN 0.663 nan 8.290 nan 0.000 0.460 182 W N 2.346 123.718 121.300 0.121 0.000 2.409 182 W HA 0.182 4.841 4.660 -0.002 0.000 0.338 182 W C 0.433 176.994 176.519 0.069 0.000 1.273 182 W CA 1.954 59.359 57.345 0.100 0.000 1.299 182 W CB 0.279 29.778 29.460 0.066 0.000 1.192 182 W HN 1.258 nan 8.180 nan 0.000 0.565 183 K N 1.494 121.403 120.400 -0.818 0.000 3.583 183 K HA -0.248 4.070 4.320 -0.002 0.000 0.287 183 K C 0.261 176.638 176.600 -0.371 0.000 1.269 183 K CA 1.683 57.390 56.287 -0.965 0.000 0.998 183 K CB -2.917 28.806 32.500 -1.296 0.000 1.284 183 K HN 1.038 nan 8.250 nan 0.000 0.472 184 T N 0.117 114.494 114.554 -0.296 0.000 2.916 184 T HA 0.497 4.845 4.350 -0.002 0.000 0.303 184 T C 0.440 174.938 174.700 -0.338 0.000 1.025 184 T CA 0.594 62.465 62.100 -0.383 0.000 1.142 184 T CB 1.310 69.730 68.868 -0.748 0.000 0.947 184 T HN 1.683 nan 8.240 nan 0.000 0.544 185 T N 0.661 115.104 114.554 -0.185 0.000 2.906 185 T HA 0.652 5.001 4.350 -0.002 0.000 0.295 185 T C -0.930 173.876 174.700 0.175 0.000 1.061 185 T CA -1.279 60.780 62.100 -0.068 0.000 1.000 185 T CB 1.223 70.067 68.868 -0.040 0.000 1.103 185 T HN 0.661 nan 8.240 nan 0.000 0.486 186 F N 1.672 121.631 119.950 0.015 0.000 2.388 186 F HA 0.875 5.400 4.527 -0.002 0.000 0.358 186 F C 0.224 176.053 175.800 0.048 0.000 1.122 186 F CA -1.595 56.447 58.000 0.068 0.000 1.056 186 F CB 0.095 39.107 39.000 0.019 0.000 1.155 186 F HN 0.854 nan 8.300 nan 0.000 0.461 187 A N 3.245 126.170 122.820 0.176 0.000 2.327 187 A HA 0.327 4.645 4.320 -0.002 0.000 0.255 187 A C -0.626 177.076 177.584 0.197 0.000 1.099 187 A CA -0.675 51.428 52.037 0.110 0.000 0.801 187 A CB 0.185 19.297 19.000 0.188 0.000 1.062 187 A HN 0.869 nan 8.150 nan 0.000 0.496 188 W N 1.598 123.018 121.300 0.201 0.000 2.295 188 W HA 0.353 5.011 4.660 -0.002 0.000 0.335 188 W C 0.959 177.644 176.519 0.276 0.000 1.351 188 W CA 1.772 59.232 57.345 0.192 0.000 1.273 188 W CB 0.217 29.744 29.460 0.113 0.000 1.214 188 W HN 0.798 nan 8.180 nan 0.000 0.563 189 H N 0.050 119.364 119.070 0.407 0.000 2.987 189 H HA 0.478 5.032 4.556 -0.002 0.000 0.316 189 H C -0.924 174.391 175.328 -0.022 0.000 1.380 189 H CA -0.857 55.323 56.048 0.220 0.000 1.160 189 H CB 0.799 30.612 29.762 0.084 0.000 1.865 189 H HN 0.266 nan 8.280 nan 0.000 0.521 190 T N -0.752 113.754 114.554 -0.081 0.000 2.927 190 T HA 0.392 4.740 4.350 -0.002 0.000 0.286 190 T C -0.062 174.735 174.700 0.161 0.000 1.040 190 T CA -1.049 60.958 62.100 -0.154 0.000 1.010 190 T CB 2.345 71.018 68.868 -0.325 0.000 1.177 190 T HN 0.511 nan 8.240 nan 0.000 0.546 191 E N 1.214 121.510 120.200 0.160 0.000 2.349 191 E HA 0.216 4.564 4.350 -0.002 0.000 0.262 191 E C -0.343 176.322 176.600 0.108 0.000 1.088 191 E CA -0.503 56.001 56.400 0.172 0.000 0.899 191 E CB 0.428 30.193 29.700 0.108 0.000 1.044 191 E HN 0.582 nan 8.360 nan 0.000 0.420 192 D N 2.278 122.735 120.400 0.095 0.000 2.488 192 D HA -0.060 4.579 4.640 -0.002 0.000 0.238 192 D C 0.993 177.328 176.300 0.058 0.000 1.138 192 D CA 0.441 54.486 54.000 0.074 0.000 0.873 192 D CB 0.394 41.246 40.800 0.087 0.000 1.183 192 D HN 0.289 nan 8.370 nan 0.000 0.458 193 M N 1.286 120.901 119.600 0.024 0.000 2.682 193 M HA -0.256 4.222 4.480 -0.002 0.000 0.196 193 M C -0.205 176.252 176.300 0.263 0.000 0.542 193 M CA 0.657 55.986 55.300 0.048 0.000 0.593 193 M CB -1.689 30.822 32.600 -0.148 0.000 2.183 193 M HN 0.572 nan 8.290 nan 0.000 0.663 194 D N -0.353 120.153 120.400 0.176 0.000 2.811 194 D HA -0.206 4.433 4.640 -0.002 0.000 0.231 194 D C 0.278 176.650 176.300 0.120 0.000 1.157 194 D CA 0.798 54.887 54.000 0.149 0.000 0.716 194 D CB -1.034 39.860 40.800 0.157 0.000 1.077 194 D HN 0.516 nan 8.370 nan 0.000 0.428 195 L N -0.227 120.994 121.223 -0.002 0.000 2.476 195 L HA 0.081 4.420 4.340 -0.002 0.000 0.264 195 L C 1.239 177.909 176.870 -0.333 0.000 1.224 195 L CA -0.174 54.456 54.840 -0.350 0.000 0.821 195 L CB 0.161 41.992 42.059 -0.379 0.000 1.101 195 L HN -0.069 nan 8.230 nan 0.000 0.488 196 Y N -0.098 119.771 120.300 -0.718 0.000 2.330 196 Y HA 0.237 4.786 4.550 -0.002 0.000 0.341 196 Y C 0.753 176.241 175.900 -0.686 0.000 1.278 196 Y CA -0.255 57.314 58.100 -0.885 0.000 1.453 196 Y CB 0.851 38.201 38.460 -1.850 0.000 1.342 196 Y HN 0.572 nan 8.280 nan 0.000 0.590 197 S N 1.160 116.694 115.700 -0.277 0.000 2.627 197 S HA 0.774 5.242 4.470 -0.002 0.000 0.283 197 S C -1.269 173.427 174.600 0.160 0.000 1.127 197 S CA -0.897 57.282 58.200 -0.035 0.000 0.863 197 S CB 1.978 65.209 63.200 0.051 0.000 1.121 197 S HN 0.665 nan 8.310 nan 0.000 0.479 198 I N 1.271 121.990 120.570 0.248 0.000 2.533 198 I HA 0.519 4.688 4.170 -0.002 0.000 0.290 198 I C -1.752 174.497 176.117 0.219 0.000 1.056 198 I CA -0.730 60.713 61.300 0.238 0.000 1.057 198 I CB 1.631 39.743 38.000 0.186 0.000 1.240 198 I HN 0.812 nan 8.210 nan 0.000 0.423 199 N N 6.837 125.675 118.700 0.231 0.000 2.399 199 N HA 0.263 5.001 4.740 -0.002 0.000 0.284 199 N C -1.926 173.721 175.510 0.228 0.000 1.025 199 N CA -0.493 52.689 53.050 0.220 0.000 0.885 199 N CB 2.369 40.999 38.487 0.238 0.000 1.339 199 N HN 0.470 nan 8.380 nan 0.000 0.487 200 Y N 2.123 122.432 120.300 0.015 0.000 2.341 200 Y HA 0.395 4.944 4.550 -0.002 0.000 0.338 200 Y C -1.023 174.684 175.900 -0.322 0.000 0.965 200 Y CA -1.034 56.902 58.100 -0.273 0.000 1.108 200 Y CB 1.056 39.301 38.460 -0.358 0.000 1.180 200 Y HN 0.428 nan 8.280 nan 0.000 0.458 201 L N 7.343 127.994 121.223 -0.952 0.000 2.282 201 L HA 0.268 4.606 4.340 -0.002 0.000 0.287 201 L C 0.898 177.150 176.870 -1.030 0.000 1.075 201 L CA 0.313 54.706 54.840 -0.745 0.000 0.839 201 L CB -0.296 41.485 42.059 -0.463 0.000 1.219 201 L HN 0.837 nan 8.230 nan 0.000 0.434 202 H N 5.014 123.648 119.070 -0.727 0.000 2.321 202 H HA -0.032 4.522 4.556 -0.002 0.000 0.300 202 H C -0.079 174.947 175.328 -0.503 0.000 1.087 202 H CA 2.066 57.802 56.048 -0.521 0.000 1.319 202 H CB 0.119 29.565 29.762 -0.526 0.000 1.379 202 H HN 0.598 nan 8.280 nan 0.000 0.501 203 F N -3.188 116.541 119.950 -0.367 0.000 2.773 203 F HA 0.524 5.050 4.527 -0.002 0.000 0.314 203 F C 0.358 176.013 175.800 -0.241 0.000 1.160 203 F CA -0.446 57.367 58.000 -0.313 0.000 0.920 203 F CB 0.832 39.599 39.000 -0.389 0.000 1.323 203 F HN 0.346 nan 8.300 nan 0.000 0.457 204 G N 0.712 109.625 108.800 0.188 0.000 2.472 204 G HA2 0.134 4.093 3.960 -0.002 0.000 0.205 204 G HA3 0.134 4.093 3.960 -0.002 0.000 0.205 204 G C -1.192 173.734 174.900 0.043 0.000 1.270 204 G CA -0.437 44.747 45.100 0.140 0.000 0.974 204 G HN 0.877 nan 8.290 nan 0.000 0.542 205 E N 1.204 121.439 120.200 0.059 0.000 2.371 205 E HA 0.491 4.839 4.350 -0.002 0.000 0.257 205 E C -1.935 174.624 176.600 -0.069 0.000 1.134 205 E CA -1.326 55.110 56.400 0.059 0.000 0.919 205 E CB 0.154 29.963 29.700 0.182 0.000 1.025 205 E HN 0.270 nan 8.360 nan 0.000 0.438 206 P HA 0.128 nan 4.420 nan 0.000 0.274 206 P C -0.581 176.466 177.300 -0.422 0.000 1.260 206 P CA -0.031 62.804 63.100 -0.442 0.000 0.793 206 P CB 0.525 31.755 31.700 -0.782 0.000 1.048 207 K N 0.110 120.323 120.400 -0.312 0.000 2.426 207 K HA 0.418 4.737 4.320 -0.002 0.000 0.254 207 K C -1.155 175.335 176.600 -0.184 0.000 0.936 207 K CA -0.320 55.848 56.287 -0.198 0.000 0.801 207 K CB 0.986 33.447 32.500 -0.063 0.000 1.139 207 K HN 0.289 nan 8.250 nan 0.000 0.424 208 T N 3.487 117.788 114.554 -0.421 0.000 2.795 208 T HA 0.383 4.732 4.350 -0.002 0.000 0.282 208 T C -1.218 173.218 174.700 -0.441 0.000 0.980 208 T CA -0.259 61.594 62.100 -0.411 0.000 1.012 208 T CB 0.281 68.764 68.868 -0.642 0.000 0.936 208 T HN 0.385 nan 8.240 nan 0.000 0.457 209 W N 2.427 123.526 121.300 -0.334 0.000 2.632 209 W HA 0.597 5.256 4.660 -0.002 0.000 0.328 209 W C -0.951 175.393 176.519 -0.292 0.000 1.044 209 W CA -0.867 56.383 57.345 -0.158 0.000 1.225 209 W CB 0.862 30.343 29.460 0.034 0.000 1.396 209 W HN 0.590 nan 8.180 nan 0.000 0.499 210 Y N 1.767 122.239 120.300 0.286 0.000 2.393 210 Y HA 0.670 5.219 4.550 -0.002 0.000 0.341 210 Y C -0.317 175.836 175.900 0.423 0.000 0.988 210 Y CA -1.302 57.005 58.100 0.345 0.000 1.078 210 Y CB 2.017 40.595 38.460 0.196 0.000 1.203 210 Y HN 0.149 nan 8.280 nan 0.000 0.453 211 V N 3.941 124.299 119.914 0.740 0.000 2.888 211 V HA 0.617 4.736 4.120 -0.002 0.000 0.309 211 V C -1.580 174.930 176.094 0.694 0.000 1.114 211 V CA -0.751 61.983 62.300 0.725 0.000 0.940 211 V CB 2.145 34.279 31.823 0.518 0.000 1.021 211 V HN 0.534 nan 8.190 nan 0.000 0.426 212 V N 8.484 128.791 119.914 0.655 0.000 2.394 212 V HA 0.435 4.553 4.120 -0.002 0.000 0.282 212 V C -2.186 174.137 176.094 0.381 0.000 1.031 212 V CA -1.908 60.647 62.300 0.424 0.000 0.881 212 V CB 1.640 33.599 31.823 0.227 0.000 0.982 212 V HN 0.840 nan 8.190 nan 0.000 0.451 213 P HA 0.075 nan 4.420 nan 0.000 0.265 213 P C -2.089 175.393 177.300 0.303 0.000 1.187 213 P CA -0.846 62.428 63.100 0.291 0.000 0.766 213 P CB 0.093 31.981 31.700 0.313 0.000 0.820 214 P HA -0.227 nan 4.420 nan 0.000 0.216 214 P C 1.589 179.012 177.300 0.205 0.000 1.150 214 P CA 2.227 65.492 63.100 0.274 0.000 0.843 214 P CB -0.427 31.434 31.700 0.268 0.000 0.787 215 E N -0.598 119.673 120.200 0.119 0.000 2.209 215 E HA -0.248 4.100 4.350 -0.002 0.000 0.196 215 E C 1.529 178.000 176.600 -0.215 0.000 0.993 215 E CA 1.380 57.739 56.400 -0.068 0.000 0.819 215 E CB -1.575 28.021 29.700 -0.174 0.000 0.745 215 E HN 0.525 nan 8.360 nan 0.000 0.477 216 H N -1.605 117.545 119.070 0.132 0.000 2.592 216 H HA 0.307 4.861 4.556 -0.002 0.000 0.279 216 H C 2.263 177.655 175.328 0.107 0.000 1.089 216 H CA 0.288 56.411 56.048 0.124 0.000 1.150 216 H CB 0.579 30.411 29.762 0.117 0.000 1.575 216 H HN 0.428 nan 8.280 nan 0.000 0.547 217 G N 0.920 109.841 108.800 0.201 0.000 2.440 217 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.218 217 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.218 217 G C 1.828 176.765 174.900 0.062 0.000 1.154 217 G CA 1.468 46.689 45.100 0.201 0.000 0.767 217 G HN 0.516 nan 8.290 nan 0.000 0.552 218 Q N -0.072 119.759 119.800 0.051 0.000 2.124 218 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 218 Q C 2.229 178.258 176.000 0.048 0.000 0.977 218 Q CA 1.951 57.763 55.803 0.015 0.000 0.850 218 Q CB -1.048 27.684 28.738 -0.011 0.000 0.901 218 Q HN 0.888 nan 8.270 nan 0.000 0.429 219 H N -0.912 118.141 119.070 -0.029 0.000 2.353 219 H HA -0.079 4.475 4.556 -0.002 0.000 0.300 219 H C 2.252 177.516 175.328 -0.106 0.000 1.090 219 H CA 1.292 57.321 56.048 -0.033 0.000 1.327 219 H CB 0.149 29.934 29.762 0.038 0.000 1.383 219 H HN 0.433 nan 8.280 nan 0.000 0.508 220 L N 1.395 122.567 121.223 -0.085 0.000 2.042 220 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 220 L C 1.996 178.682 176.870 -0.306 0.000 1.076 220 L CA 1.813 56.456 54.840 -0.329 0.000 0.749 220 L CB -0.495 41.236 42.059 -0.547 0.000 0.893 220 L HN 0.329 nan 8.230 nan 0.000 0.432 221 E N -0.810 119.234 120.200 -0.259 0.000 2.085 221 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 221 E C 2.279 178.836 176.600 -0.072 0.000 0.994 221 E CA 1.356 57.652 56.400 -0.174 0.000 0.801 221 E CB -0.126 29.521 29.700 -0.088 0.000 0.743 221 E HN 0.503 nan 8.360 nan 0.000 0.453 222 R N 0.288 120.772 120.500 -0.027 0.000 2.066 222 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 222 R C 2.521 178.823 176.300 0.003 0.000 1.131 222 R CA 0.941 57.044 56.100 0.004 0.000 0.955 222 R CB -0.521 29.794 30.300 0.024 0.000 0.851 222 R HN 0.125 nan 8.270 nan 0.000 0.432 223 L N 1.132 122.355 121.223 -0.000 0.000 2.043 223 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 223 L C 2.223 179.073 176.870 -0.034 0.000 1.075 223 L CA 2.055 56.871 54.840 -0.040 0.000 0.752 223 L CB -0.681 41.307 42.059 -0.118 0.000 0.891 223 L HN 0.158 nan 8.230 nan 0.000 0.432 224 A N -0.407 122.392 122.820 -0.035 0.000 1.898 224 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 224 A C 2.658 180.340 177.584 0.162 0.000 1.181 224 A CA 2.351 54.439 52.037 0.084 0.000 0.620 224 A CB -0.909 18.070 19.000 -0.035 0.000 0.819 224 A HN 0.489 nan 8.150 nan 0.000 0.442 225 R N -1.123 119.416 120.500 0.066 0.000 2.091 225 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 225 R C 2.292 178.623 176.300 0.052 0.000 1.136 225 R CA 2.740 58.880 56.100 0.066 0.000 0.959 225 R CB -1.939 28.379 30.300 0.029 0.000 0.856 225 R HN 0.831 nan 8.270 nan 0.000 0.437 226 E N 1.033 121.242 120.200 0.015 0.000 2.051 226 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 226 E C 2.199 178.760 176.600 -0.066 0.000 0.991 226 E CA 1.363 57.749 56.400 -0.023 0.000 0.799 226 E CB -0.500 29.179 29.700 -0.036 0.000 0.748 226 E HN 0.636 nan 8.360 nan 0.000 0.449 227 L N -1.881 119.287 121.223 -0.091 0.000 2.313 227 L HA 0.159 4.498 4.340 -0.002 0.000 0.214 227 L C 0.427 176.968 176.870 -0.549 0.000 1.119 227 L CA 0.367 55.013 54.840 -0.323 0.000 0.809 227 L CB 0.236 42.060 42.059 -0.392 0.000 0.933 227 L HN 0.256 nan 8.230 nan 0.000 0.449 228 F N -0.870 119.055 119.950 -0.042 0.000 2.531 228 F HA 0.302 4.828 4.527 -0.002 0.000 0.333 228 F C -1.507 174.284 175.800 -0.015 0.000 1.292 228 F CA -1.628 56.358 58.000 -0.023 0.000 1.184 228 F CB 0.132 39.129 39.000 -0.005 0.000 1.426 228 F HN -0.167 nan 8.300 nan 0.000 0.559 229 P HA -0.058 nan 4.420 nan 0.000 0.214 229 P C 0.883 178.222 177.300 0.064 0.000 1.163 229 P CA 1.589 64.720 63.100 0.051 0.000 0.883 229 P CB -0.205 31.500 31.700 0.008 0.000 0.788 240 R N 0.334 120.985 120.500 0.250 0.000 2.204 240 R HA -0.224 4.114 4.340 -0.002 0.000 0.253 240 R C 1.926 178.314 176.300 0.146 0.000 1.172 240 R CA 3.113 59.333 56.100 0.199 0.000 0.994 240 R CB -2.565 27.820 30.300 0.141 0.000 0.874 240 R HN 0.810 nan 8.270 nan 0.000 0.462 241 H N -0.589 118.556 119.070 0.125 0.000 2.489 241 H HA 0.184 4.738 4.556 -0.002 0.000 0.293 241 H C 1.724 177.109 175.328 0.094 0.000 1.066 241 H CA 1.565 57.668 56.048 0.091 0.000 1.305 241 H CB -0.278 29.529 29.762 0.074 0.000 1.386 241 H HN 0.661 nan 8.280 nan 0.000 0.551 242 K N -0.736 119.749 120.400 0.141 0.000 3.181 242 K HA -0.151 4.167 4.320 -0.002 0.000 0.269 242 K C 0.865 177.568 176.600 0.172 0.000 1.097 242 K CA 0.663 57.046 56.287 0.161 0.000 0.783 242 K CB -1.776 30.748 32.500 0.040 0.000 1.267 242 K HN 0.801 nan 8.250 nan 0.000 0.484 243 V N -3.650 116.341 119.914 0.128 0.000 3.612 243 V HA 0.517 4.635 4.120 -0.002 0.000 0.268 243 V C 0.612 176.717 176.094 0.018 0.000 1.365 243 V CA 0.369 62.730 62.300 0.102 0.000 1.044 243 V CB 0.863 32.721 31.823 0.059 0.000 0.820 243 V HN 0.374 nan 8.190 nan 0.000 0.444 244 A N 1.308 124.092 122.820 -0.061 0.000 2.274 244 A HA 0.783 5.101 4.320 -0.002 0.000 0.309 244 A C -0.647 177.063 177.584 0.210 0.000 1.226 244 A CA -0.378 51.529 52.037 -0.217 0.000 0.853 244 A CB 0.625 19.242 19.000 -0.639 0.000 1.146 244 A HN 0.457 nan 8.150 nan 0.000 0.518 245 L N 3.488 124.923 121.223 0.354 0.000 2.313 245 L HA 0.562 4.901 4.340 -0.002 0.000 0.283 245 L C -0.835 176.385 176.870 0.584 0.000 1.013 245 L CA -0.260 54.881 54.840 0.502 0.000 0.816 245 L CB 1.410 43.718 42.059 0.415 0.000 1.236 245 L HN 0.608 nan 8.230 nan 0.000 0.419 246 I N 2.410 123.344 120.570 0.606 0.000 2.478 246 I HA 0.240 4.408 4.170 -0.002 0.000 0.287 246 I C 0.276 176.376 176.117 -0.029 0.000 1.042 246 I CA -0.459 60.989 61.300 0.246 0.000 1.067 246 I CB 2.217 40.241 38.000 0.040 0.000 1.233 246 I HN 0.582 nan 8.210 nan 0.000 0.431 247 S N 5.676 121.107 115.700 -0.448 0.000 2.600 247 S HA 0.332 4.800 4.470 -0.002 0.000 0.265 247 S C -1.911 172.156 174.600 -0.888 0.000 1.325 247 S CA -0.860 56.593 58.200 -1.245 0.000 1.002 247 S CB 0.969 63.527 63.200 -1.069 0.000 0.921 247 S HN 0.394 nan 8.310 nan 0.000 0.554 248 P HA -0.026 nan 4.420 nan 0.000 0.217 248 P C 1.416 178.482 177.300 -0.391 0.000 1.150 248 P CA 1.307 63.928 63.100 -0.799 0.000 0.832 248 P CB -0.373 31.071 31.700 -0.426 0.000 0.787 249 T N -0.624 113.729 114.554 -0.334 0.000 2.708 249 T HA -0.094 4.254 4.350 -0.002 0.000 0.266 249 T C 1.860 176.453 174.700 -0.177 0.000 1.037 249 T CA 1.271 63.268 62.100 -0.173 0.000 1.146 249 T CB -1.044 67.730 68.868 -0.156 0.000 0.865 249 T HN -0.100 nan 8.240 nan 0.000 0.435 250 V N 1.279 121.040 119.914 -0.256 0.000 2.407 250 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 250 V C 2.429 178.396 176.094 -0.213 0.000 1.055 250 V CA 1.129 63.297 62.300 -0.221 0.000 1.049 250 V CB -0.624 31.052 31.823 -0.245 0.000 0.662 250 V HN 0.295 nan 8.190 nan 0.000 0.455 251 L N 0.330 121.387 121.223 -0.276 0.000 2.017 251 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 251 L C 2.646 179.470 176.870 -0.076 0.000 1.073 251 L CA 1.942 56.634 54.840 -0.246 0.000 0.745 251 L CB -1.260 40.548 42.059 -0.418 0.000 0.894 251 L HN 0.276 nan 8.230 nan 0.000 0.432 252 K N -0.449 119.969 120.400 0.029 0.000 2.026 252 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 252 K C 2.048 178.650 176.600 0.003 0.000 1.048 252 K CA 1.532 57.873 56.287 0.091 0.000 0.929 252 K CB -0.329 32.254 32.500 0.138 0.000 0.713 252 K HN 0.539 nan 8.250 nan 0.000 0.439 253 E N -0.022 120.156 120.200 -0.036 0.000 2.209 253 E HA -0.113 4.235 4.350 -0.002 0.000 0.196 253 E C 1.425 177.997 176.600 -0.047 0.000 0.993 253 E CA 1.244 57.617 56.400 -0.044 0.000 0.819 253 E CB -0.074 29.587 29.700 -0.066 0.000 0.745 253 E HN 0.434 nan 8.360 nan 0.000 0.477 254 N N -0.522 118.135 118.700 -0.072 0.000 2.214 254 N HA 0.048 4.787 4.740 -0.002 0.000 0.214 254 N C 0.276 175.745 175.510 -0.068 0.000 1.132 254 N CA 0.553 53.563 53.050 -0.067 0.000 0.856 254 N CB 1.509 39.932 38.487 -0.108 0.000 1.020 254 N HN 0.138 nan 8.380 nan 0.000 0.509 255 G N 1.897 110.665 108.800 -0.053 0.000 2.295 255 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.287 255 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.287 255 G C -0.116 174.702 174.900 -0.136 0.000 1.055 255 G CA -0.042 45.040 45.100 -0.029 0.000 0.922 255 G HN 0.339 nan 8.290 nan 0.000 0.503 256 I N 1.126 121.567 120.570 -0.216 0.000 2.312 256 I HA 0.276 4.444 4.170 -0.002 0.000 0.290 256 I C -1.919 174.164 176.117 -0.057 0.000 1.008 256 I CA -2.479 58.647 61.300 -0.290 0.000 1.226 256 I CB 1.765 39.532 38.000 -0.389 0.000 1.371 256 I HN -0.086 nan 8.210 nan 0.000 0.468 257 P HA 0.256 nan 4.420 nan 0.000 0.275 257 P C -1.027 176.341 177.300 0.112 0.000 1.227 257 P CA 0.076 63.106 63.100 -0.116 0.000 0.781 257 P CB 0.389 31.877 31.700 -0.353 0.000 0.906 258 F N -0.263 119.693 119.950 0.010 0.000 2.686 258 F HA 0.653 5.178 4.527 -0.002 0.000 0.311 258 F C -1.234 174.660 175.800 0.158 0.000 1.128 258 F CA -1.136 56.947 58.000 0.139 0.000 0.946 258 F CB 1.411 40.548 39.000 0.228 0.000 1.336 258 F HN 0.085 nan 8.300 nan 0.000 0.457 259 N N -0.153 118.742 118.700 0.325 0.000 2.265 259 N HA 0.641 5.379 4.740 -0.002 0.000 0.300 259 N C -2.042 173.738 175.510 0.449 0.000 1.148 259 N CA -0.610 52.554 53.050 0.190 0.000 0.772 259 N CB 2.136 40.686 38.487 0.106 0.000 1.434 259 N HN 0.938 nan 8.380 nan 0.000 0.481 260 C N 2.153 121.638 119.300 0.309 0.000 2.441 260 C HA 0.815 5.274 4.460 -0.002 0.000 0.318 260 C C -1.320 173.712 174.990 0.071 0.000 1.222 260 C CA -0.484 58.687 59.018 0.255 0.000 1.474 260 C CB -0.109 27.872 27.740 0.401 0.000 2.125 260 C HN 0.818 nan 8.230 nan 0.000 0.479 261 M N 5.309 124.913 119.600 0.005 0.000 2.324 261 M HA 0.505 4.984 4.480 -0.002 0.000 0.288 261 M C -0.632 175.614 176.300 -0.089 0.000 1.097 261 M CA 0.236 55.501 55.300 -0.058 0.000 0.928 261 M CB 2.070 34.650 32.600 -0.033 0.000 1.648 261 M HN 0.611 nan 8.290 nan 0.000 0.460 262 T N 3.947 118.384 114.554 -0.196 0.000 2.799 262 T HA 0.408 4.756 4.350 -0.002 0.000 0.286 262 T C -0.925 173.700 174.700 -0.124 0.000 0.973 262 T CA -0.439 61.546 62.100 -0.192 0.000 1.035 262 T CB 1.001 69.657 68.868 -0.354 0.000 0.932 262 T HN 0.687 nan 8.240 nan 0.000 0.469 263 Q N 2.811 122.581 119.800 -0.051 0.000 2.271 263 Q HA 0.336 4.675 4.340 -0.002 0.000 0.258 263 Q C -0.681 175.240 176.000 -0.131 0.000 0.936 263 Q CA -0.488 55.272 55.803 -0.070 0.000 0.909 263 Q CB 0.965 29.728 28.738 0.041 0.000 1.253 263 Q HN 0.631 nan 8.270 nan 0.000 0.440 264 E N 1.302 121.418 120.200 -0.140 0.000 2.249 264 E HA 0.572 4.921 4.350 -0.002 0.000 0.263 264 E C -0.931 175.565 176.600 -0.173 0.000 0.950 264 E CA -1.017 55.296 56.400 -0.146 0.000 0.827 264 E CB 1.487 31.126 29.700 -0.102 0.000 1.220 264 E HN 0.784 nan 8.360 nan 0.000 0.411 265 A N 0.467 123.191 122.820 -0.161 0.000 2.565 265 A HA 0.349 4.668 4.320 -0.002 0.000 0.237 265 A C 1.116 178.587 177.584 -0.189 0.000 1.053 265 A CA 1.080 52.993 52.037 -0.207 0.000 0.755 265 A CB -0.772 18.168 19.000 -0.101 0.000 0.980 265 A HN 0.861 nan 8.150 nan 0.000 0.506 266 G N 1.550 110.142 108.800 -0.348 0.000 2.157 266 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.239 266 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.239 266 G C -0.144 174.712 174.900 -0.074 0.000 0.982 266 G CA 0.455 45.489 45.100 -0.110 0.000 0.650 266 G HN 0.914 nan 8.290 nan 0.000 0.527 267 E N -0.739 119.290 120.200 -0.286 0.000 2.212 267 E HA 0.664 5.012 4.350 -0.002 0.000 0.268 267 E C -0.776 175.730 176.600 -0.158 0.000 0.902 267 E CA -0.905 55.418 56.400 -0.129 0.000 0.779 267 E CB 1.343 30.977 29.700 -0.111 0.000 1.172 267 E HN 0.123 nan 8.360 nan 0.000 0.409 268 F N 1.677 121.686 119.950 0.099 0.000 2.397 268 F HA 0.395 4.921 4.527 -0.002 0.000 0.331 268 F C 0.323 176.118 175.800 -0.008 0.000 1.090 268 F CA -0.692 57.405 58.000 0.161 0.000 1.065 268 F CB 0.993 40.179 39.000 0.311 0.000 1.184 268 F HN 0.122 nan 8.300 nan 0.000 0.499 269 M N 3.548 123.198 119.600 0.084 0.000 2.253 269 M HA 0.399 4.878 4.480 -0.002 0.000 0.314 269 M C -1.143 175.072 176.300 -0.141 0.000 1.019 269 M CA -0.710 54.447 55.300 -0.238 0.000 0.932 269 M CB 1.654 33.715 32.600 -0.898 0.000 1.606 269 M HN 0.167 nan 8.290 nan 0.000 0.430 270 V N 2.762 122.627 119.914 -0.081 0.000 2.398 270 V HA 0.574 4.693 4.120 -0.002 0.000 0.286 270 V C 0.418 176.362 176.094 -0.250 0.000 1.026 270 V CA -0.586 61.660 62.300 -0.090 0.000 0.868 270 V CB 1.792 33.590 31.823 -0.041 0.000 0.982 270 V HN 0.953 nan 8.190 nan 0.000 0.443 271 T N 2.128 116.497 114.554 -0.308 0.000 2.859 271 T HA 0.766 5.114 4.350 -0.002 0.000 0.281 271 T C -0.761 173.664 174.700 -0.459 0.000 1.005 271 T CA -0.389 61.553 62.100 -0.263 0.000 1.025 271 T CB 1.090 69.785 68.868 -0.288 0.000 0.977 271 T HN 0.159 nan 8.240 nan 0.000 0.458 272 F N 1.591 121.449 119.950 -0.153 0.000 2.497 272 F HA 0.588 5.113 4.527 -0.002 0.000 0.331 272 F C -2.152 173.359 175.800 -0.482 0.000 1.060 272 F CA -2.726 55.013 58.000 -0.434 0.000 0.989 272 F CB 0.868 39.731 39.000 -0.227 0.000 1.245 272 F HN 0.382 nan 8.300 nan 0.000 0.486 273 P HA -0.061 nan 4.420 nan 0.000 0.266 273 P C -0.663 176.470 177.300 -0.279 0.000 1.193 273 P CA 0.552 63.287 63.100 -0.608 0.000 0.770 273 P CB 0.005 30.960 31.700 -1.242 0.000 0.836 274 Y N -1.161 119.047 120.300 -0.154 0.000 4.705 274 Y HA -0.196 4.353 4.550 -0.002 0.000 0.226 274 Y C 1.236 177.157 175.900 0.036 0.000 1.039 274 Y CA 1.197 59.283 58.100 -0.023 0.000 1.968 274 Y CB -2.565 35.964 38.460 0.116 0.000 1.614 274 Y HN 0.493 nan 8.280 nan 0.000 0.619 275 G N -0.070 108.845 108.800 0.192 0.000 2.546 275 G HA2 0.384 4.343 3.960 -0.002 0.000 0.320 275 G HA3 0.384 4.343 3.960 -0.002 0.000 0.320 275 G C -0.513 174.589 174.900 0.338 0.000 0.984 275 G CA -0.426 44.849 45.100 0.292 0.000 1.183 275 G HN 0.202 nan 8.290 nan 0.000 0.443 276 Y N 3.525 124.042 120.300 0.362 0.000 2.620 276 Y HA 0.171 4.720 4.550 -0.002 0.000 0.330 276 Y C 1.437 177.707 175.900 0.618 0.000 1.186 276 Y CA 0.446 58.782 58.100 0.392 0.000 1.467 276 Y CB 0.509 39.177 38.460 0.347 0.000 1.262 276 Y HN 0.652 nan 8.280 nan 0.000 0.550 277 H N 0.827 120.176 119.070 0.465 0.000 2.928 277 H HA 0.943 5.497 4.556 -0.002 0.000 0.371 277 H C -1.528 173.706 175.328 -0.157 0.000 1.186 277 H CA -1.353 54.859 56.048 0.272 0.000 1.134 277 H CB 1.537 31.540 29.762 0.403 0.000 1.824 277 H HN 0.657 nan 8.280 nan 0.000 0.554 278 A N 0.188 122.751 122.820 -0.428 0.000 2.602 278 A HA 0.855 5.174 4.320 -0.002 0.000 0.290 278 A C -0.531 176.471 177.584 -0.969 0.000 1.114 278 A CA -0.251 51.294 52.037 -0.821 0.000 0.683 278 A CB 1.795 19.844 19.000 -1.584 0.000 1.281 278 A HN 1.400 nan 8.150 nan 0.000 0.416 279 G N -1.391 106.401 108.800 -1.681 0.000 2.321 279 G HA2 0.714 4.672 3.960 -0.002 0.000 0.296 279 G HA3 0.714 4.672 3.960 -0.002 0.000 0.296 279 G C -1.300 172.959 174.900 -1.069 0.000 1.287 279 G CA 0.223 44.533 45.100 -1.317 0.000 0.846 279 G HN 2.132 nan 8.290 nan 0.000 0.508 280 F N -1.409 118.088 119.950 -0.755 0.000 2.686 280 F HA 0.755 5.281 4.527 -0.002 0.000 0.311 280 F C -1.084 174.569 175.800 -0.245 0.000 1.128 280 F CA -1.590 56.056 58.000 -0.591 0.000 0.946 280 F CB 1.207 39.544 39.000 -1.106 0.000 1.336 280 F HN 0.378 nan 8.300 nan 0.000 0.457 281 N N 0.658 119.349 118.700 -0.016 0.000 2.473 281 N HA 0.229 4.968 4.740 -0.002 0.000 0.291 281 N C 0.245 176.011 175.510 0.427 0.000 1.083 281 N CA -0.506 52.603 53.050 0.099 0.000 0.951 281 N CB 1.160 39.656 38.487 0.014 0.000 1.164 281 N HN 0.835 nan 8.380 nan 0.000 0.480 282 H N 0.123 119.348 119.070 0.258 0.000 2.512 282 H HA 0.158 4.713 4.556 -0.002 0.000 0.279 282 H C 1.041 176.650 175.328 0.468 0.000 0.999 282 H CA 0.021 56.359 56.048 0.484 0.000 1.283 282 H CB 0.870 30.830 29.762 0.330 0.000 1.421 282 H HN 0.684 nan 8.280 nan 0.000 0.554 283 G N 0.096 109.172 108.800 0.461 0.000 2.325 283 G HA2 0.117 4.076 3.960 -0.002 0.000 0.295 283 G HA3 0.117 4.076 3.960 -0.002 0.000 0.295 283 G C -1.740 173.363 174.900 0.338 0.000 1.274 283 G CA -0.999 44.329 45.100 0.380 0.000 0.857 283 G HN 0.074 nan 8.290 nan 0.000 0.499 284 F N 2.838 122.920 119.950 0.220 0.000 2.602 284 F HA 0.465 4.991 4.527 -0.002 0.000 0.385 284 F C 0.386 176.339 175.800 0.255 0.000 1.063 284 F CA -0.016 58.137 58.000 0.256 0.000 1.233 284 F CB 0.150 39.290 39.000 0.234 0.000 1.067 284 F HN 0.844 nan 8.300 nan 0.000 0.564 285 N N 4.399 122.756 118.700 -0.572 0.000 3.116 285 N HA 0.359 5.097 4.740 -0.002 0.000 0.244 285 N C -2.071 173.010 175.510 -0.714 0.000 1.485 285 N CA -0.908 51.802 53.050 -0.567 0.000 0.884 285 N CB 1.293 39.629 38.487 -0.252 0.000 1.415 285 N HN 0.683 nan 8.380 nan 0.000 0.524 286 C N 0.722 119.475 119.300 -0.911 0.000 2.505 286 C HA 0.937 5.395 4.460 -0.002 0.000 0.342 286 C C -0.713 173.862 174.990 -0.692 0.000 1.121 286 C CA 0.034 58.410 59.018 -1.070 0.000 1.306 286 C CB -0.450 26.244 27.740 -1.742 0.000 1.897 286 C HN 0.958 nan 8.230 nan 0.000 0.446 287 A N 4.374 126.955 122.820 -0.399 0.000 2.384 287 A HA 0.896 5.215 4.320 -0.002 0.000 0.312 287 A C -0.997 176.614 177.584 0.045 0.000 1.113 287 A CA -0.432 51.505 52.037 -0.167 0.000 0.779 287 A CB 1.319 20.250 19.000 -0.115 0.000 1.307 287 A HN 0.910 nan 8.150 nan 0.000 0.436 288 E N 0.140 120.437 120.200 0.163 0.000 2.248 288 E HA 0.684 5.032 4.350 -0.002 0.000 0.267 288 E C -0.947 175.837 176.600 0.307 0.000 0.877 288 E CA -0.661 55.923 56.400 0.308 0.000 0.759 288 E CB 1.916 31.914 29.700 0.497 0.000 1.182 288 E HN 1.098 nan 8.360 nan 0.000 0.418 289 A N 4.196 127.211 122.820 0.325 0.000 2.572 289 A HA 0.807 5.126 4.320 -0.002 0.000 0.295 289 A C -1.534 176.156 177.584 0.178 0.000 1.072 289 A CA -0.642 51.549 52.037 0.258 0.000 0.691 289 A CB 1.215 20.365 19.000 0.251 0.000 1.291 289 A HN 0.666 nan 8.150 nan 0.000 0.404 290 I N 0.484 121.115 120.570 0.103 0.000 3.004 290 I HA 0.351 4.520 4.170 -0.002 0.000 0.305 290 I C -1.003 175.134 176.117 0.033 0.000 1.312 290 I CA -0.765 60.543 61.300 0.012 0.000 0.992 290 I CB 2.302 40.265 38.000 -0.061 0.000 1.282 290 I HN 0.899 nan 8.210 nan 0.000 0.449 291 N N 3.747 122.432 118.700 -0.025 0.000 2.463 291 N HA 0.691 5.429 4.740 -0.002 0.000 0.270 291 N C -1.402 174.094 175.510 -0.024 0.000 1.205 291 N CA -0.126 52.889 53.050 -0.059 0.000 0.974 291 N CB 0.921 39.341 38.487 -0.112 0.000 1.197 291 N HN 0.399 nan 8.380 nan 0.000 0.504 292 F N -1.976 117.845 119.950 -0.215 0.000 2.711 292 F HA 0.873 5.399 4.527 -0.002 0.000 0.313 292 F C -1.583 173.988 175.800 -0.382 0.000 1.141 292 F CA -1.234 56.595 58.000 -0.285 0.000 0.941 292 F CB 0.841 39.689 39.000 -0.255 0.000 1.349 292 F HN 0.463 nan 8.300 nan 0.000 0.464 293 A N 0.584 123.250 122.820 -0.257 0.000 2.479 293 A HA 0.932 5.250 4.320 -0.002 0.000 0.296 293 A C -0.724 176.765 177.584 -0.158 0.000 1.121 293 A CA -0.229 51.556 52.037 -0.421 0.000 0.743 293 A CB 1.513 20.114 19.000 -0.665 0.000 1.323 293 A HN 1.475 nan 8.150 nan 0.000 0.415 294 T N -2.479 112.045 114.554 -0.050 0.000 2.865 294 T HA 0.660 5.009 4.350 -0.002 0.000 0.294 294 T C -2.561 172.252 174.700 0.188 0.000 1.119 294 T CA -1.605 60.499 62.100 0.006 0.000 1.007 294 T CB 1.471 70.269 68.868 -0.116 0.000 1.225 294 T HN 0.157 nan 8.240 nan 0.000 0.515 295 P HA -0.034 nan 4.420 nan 0.000 0.218 295 P C 1.518 178.898 177.300 0.133 0.000 1.148 295 P CA 0.878 64.049 63.100 0.118 0.000 0.822 295 P CB 0.068 31.803 31.700 0.057 0.000 0.784 296 R N -1.384 119.215 120.500 0.164 0.000 2.152 296 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 296 R C 2.098 178.578 176.300 0.299 0.000 1.117 296 R CA 1.246 57.462 56.100 0.193 0.000 0.981 296 R CB -0.830 29.585 30.300 0.191 0.000 0.870 296 R HN 0.221 nan 8.270 nan 0.000 0.451 297 W N 0.949 122.359 121.300 0.183 0.000 2.425 297 W HA -0.076 4.582 4.660 -0.002 0.000 0.277 297 W C 1.202 177.781 176.519 0.101 0.000 1.231 297 W CA 0.905 58.343 57.345 0.155 0.000 1.248 297 W CB -0.070 29.462 29.460 0.120 0.000 1.117 297 W HN 0.021 nan 8.180 nan 0.000 0.568 298 I N 0.996 121.362 120.570 -0.340 0.000 2.151 298 I HA -0.351 3.817 4.170 -0.002 0.000 0.243 298 I C 1.958 177.685 176.117 -0.650 0.000 1.080 298 I CA 1.917 62.784 61.300 -0.722 0.000 1.339 298 I CB -0.682 37.148 38.000 -0.283 0.000 1.039 298 I HN -0.099 nan 8.210 nan 0.000 0.409 299 D N -0.002 120.169 120.400 -0.382 0.000 2.219 299 D HA -0.162 4.477 4.640 -0.002 0.000 0.205 299 D C 2.064 178.105 176.300 -0.431 0.000 0.970 299 D CA 1.303 55.093 54.000 -0.350 0.000 0.851 299 D CB -0.261 40.371 40.800 -0.280 0.000 0.943 299 D HN 0.387 nan 8.370 nan 0.000 0.488 300 Y N 1.117 121.133 120.300 -0.474 0.000 2.145 300 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 300 Y C 2.724 178.343 175.900 -0.468 0.000 1.145 300 Y CA 1.347 59.167 58.100 -0.468 0.000 1.148 300 Y CB -0.799 37.349 38.460 -0.520 0.000 0.981 300 Y HN -0.002 nan 8.280 nan 0.000 0.507 301 G N 0.137 108.482 108.800 -0.758 0.000 2.469 301 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 301 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 301 G C 1.631 176.347 174.900 -0.307 0.000 1.150 301 G CA 1.222 45.918 45.100 -0.675 0.000 0.763 301 G HN 0.324 nan 8.290 nan 0.000 0.561 302 K N -0.462 119.767 120.400 -0.284 0.000 2.103 302 K HA -0.001 4.317 4.320 -0.002 0.000 0.207 302 K C 2.572 179.177 176.600 0.009 0.000 1.048 302 K CA 1.371 57.635 56.287 -0.038 0.000 0.930 302 K CB -0.202 32.295 32.500 -0.004 0.000 0.716 302 K HN 0.333 nan 8.250 nan 0.000 0.444 303 M N 0.262 119.838 119.600 -0.040 0.000 2.447 303 M HA 0.025 4.504 4.480 -0.002 0.000 0.264 303 M C 1.002 177.333 176.300 0.052 0.000 1.095 303 M CA 0.117 55.429 55.300 0.020 0.000 1.125 303 M CB 0.109 32.730 32.600 0.035 0.000 1.389 303 M HN 0.069 nan 8.290 nan 0.000 0.459 315 T N 4.892 119.481 114.554 0.058 0.000 2.893 315 T HA 1.003 5.351 4.350 -0.002 0.000 0.291 315 T C -0.854 173.901 174.700 0.093 0.000 1.028 315 T CA -0.228 61.855 62.100 -0.027 0.000 0.995 315 T CB 1.332 70.209 68.868 0.015 0.000 1.051 315 T HN 1.700 nan 8.240 nan 0.000 0.470 316 F N 0.024 120.072 119.950 0.163 0.000 2.685 316 F HA 0.793 5.319 4.527 -0.002 0.000 0.315 316 F C -0.070 175.873 175.800 0.238 0.000 1.126 316 F CA -1.418 56.693 58.000 0.184 0.000 0.950 316 F CB 0.861 39.979 39.000 0.196 0.000 1.360 316 F HN 0.402 nan 8.300 nan 0.000 0.469 317 S N 1.146 117.170 115.700 0.540 0.000 2.549 317 S HA 0.258 4.727 4.470 -0.002 0.000 0.279 317 S C 0.751 175.722 174.600 0.618 0.000 1.321 317 S CA -0.627 57.846 58.200 0.455 0.000 1.054 317 S CB 0.445 63.847 63.200 0.337 0.000 0.899 317 S HN 0.667 nan 8.310 nan 0.000 0.497 318 M N 3.362 123.288 119.600 0.544 0.000 2.618 318 M HA 0.040 4.519 4.480 -0.002 0.000 0.240 318 M C 1.369 177.842 176.300 0.290 0.000 1.123 318 M CA 0.490 56.101 55.300 0.519 0.000 1.060 318 M CB -1.584 31.171 32.600 0.257 0.000 1.535 318 M HN 0.819 nan 8.290 nan 0.000 0.507 319 D N 1.673 122.284 120.400 0.351 0.000 2.103 319 D HA -0.168 4.471 4.640 -0.002 0.000 0.190 319 D C -0.903 175.384 176.300 -0.021 0.000 0.997 319 D CA 1.972 56.133 54.000 0.268 0.000 0.833 319 D CB -0.487 40.538 40.800 0.374 0.000 0.961 319 D HN 0.167 nan 8.370 nan 0.000 0.447 320 P HA -0.151 nan 4.420 nan 0.000 0.216 320 P C 1.153 178.225 177.300 -0.380 0.000 1.150 320 P CA 1.245 64.130 63.100 -0.358 0.000 0.837 320 P CB -0.286 31.082 31.700 -0.554 0.000 0.786 321 F N -0.266 119.652 119.950 -0.053 0.000 2.113 321 F HA -0.107 4.419 4.527 -0.002 0.000 0.297 321 F C 2.572 178.265 175.800 -0.178 0.000 1.103 321 F CA 0.945 58.917 58.000 -0.047 0.000 1.248 321 F CB -1.858 37.196 39.000 0.090 0.000 0.999 321 F HN -0.294 nan 8.300 nan 0.000 0.475 322 V N 0.338 120.163 119.914 -0.147 0.000 2.358 322 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 322 V C 2.514 178.441 176.094 -0.278 0.000 1.047 322 V CA 2.022 64.138 62.300 -0.305 0.000 1.035 322 V CB -0.734 30.640 31.823 -0.748 0.000 0.658 322 V HN 0.245 nan 8.190 nan 0.000 0.452 323 R N -0.061 120.120 120.500 -0.531 0.000 2.073 323 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 323 R C 2.172 178.187 176.300 -0.474 0.000 1.134 323 R CA 1.951 57.432 56.100 -1.033 0.000 0.952 323 R CB -0.209 29.421 30.300 -1.118 0.000 0.850 323 R HN 0.480 nan 8.270 nan 0.000 0.433 324 I N -0.549 119.845 120.570 -0.293 0.000 2.585 324 I HA -0.106 4.063 4.170 -0.002 0.000 0.254 324 I C 1.662 177.719 176.117 -0.098 0.000 1.129 324 I CA 0.392 61.587 61.300 -0.175 0.000 1.455 324 I CB 0.432 38.342 38.000 -0.150 0.000 1.111 324 I HN 0.020 nan 8.210 nan 0.000 0.433 325 V N -0.491 119.383 119.914 -0.066 0.000 3.125 325 V HA 0.032 4.150 4.120 -0.002 0.000 0.249 325 V C 0.815 176.894 176.094 -0.024 0.000 1.113 325 V CA 0.717 63.008 62.300 -0.014 0.000 1.106 325 V CB -0.123 31.732 31.823 0.054 0.000 0.768 325 V HN 0.378 nan 8.190 nan 0.000 0.468 326 Q N 0.421 120.191 119.800 -0.049 0.000 2.628 326 Q HA 0.208 4.547 4.340 -0.002 0.000 0.397 326 Q C -1.793 174.210 176.000 0.006 0.000 0.916 326 Q CA -1.469 54.318 55.803 -0.028 0.000 1.071 326 Q CB 1.155 29.864 28.738 -0.049 0.000 1.367 326 Q HN 0.392 nan 8.270 nan 0.000 0.404 327 P HA -0.182 nan 4.420 nan 0.000 0.219 327 P C 0.545 177.907 177.300 0.104 0.000 1.146 327 P CA 1.222 64.345 63.100 0.039 0.000 0.808 327 P CB 0.465 32.166 31.700 0.002 0.000 0.779 328 E N -0.393 119.848 120.200 0.068 0.000 2.482 328 E HA 0.028 4.376 4.350 -0.002 0.000 0.196 328 E C 1.525 178.174 176.600 0.082 0.000 1.047 328 E CA 0.568 57.009 56.400 0.068 0.000 0.869 328 E CB -0.333 29.391 29.700 0.041 0.000 0.836 328 E HN 0.314 nan 8.360 nan 0.000 0.520 329 S N -0.396 115.366 115.700 0.104 0.000 2.526 329 S HA 0.029 4.498 4.470 -0.002 0.000 0.220 329 S C 1.385 176.111 174.600 0.209 0.000 1.017 329 S CA -0.467 57.804 58.200 0.119 0.000 0.930 329 S CB 0.027 63.270 63.200 0.072 0.000 0.856 329 S HN 0.256 nan 8.310 nan 0.000 0.497 330 Y N 3.432 123.782 120.300 0.083 0.000 2.181 330 Y HA -0.144 4.404 4.550 -0.002 0.000 0.288 330 Y C 2.520 178.552 175.900 0.220 0.000 1.146 330 Y CA 1.929 60.118 58.100 0.149 0.000 1.164 330 Y CB -0.799 37.711 38.460 0.082 0.000 0.982 330 Y HN 0.324 nan 8.280 nan 0.000 0.515 331 E N 0.152 120.368 120.200 0.027 0.000 2.106 331 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 331 E C 2.009 178.569 176.600 -0.066 0.000 0.984 331 E CA 1.429 57.765 56.400 -0.108 0.000 0.806 331 E CB -1.061 28.633 29.700 -0.010 0.000 0.750 331 E HN 0.446 nan 8.360 nan 0.000 0.458 332 L N -1.253 119.983 121.223 0.022 0.000 2.109 332 L HA 0.113 4.451 4.340 -0.002 0.000 0.207 332 L C 2.307 179.205 176.870 0.045 0.000 1.086 332 L CA 1.658 56.513 54.840 0.024 0.000 0.760 332 L CB -0.546 41.541 42.059 0.047 0.000 0.910 332 L HN 0.683 nan 8.230 nan 0.000 0.437 333 W N 0.631 121.888 121.300 -0.071 0.000 2.338 333 W HA -0.231 4.428 4.660 -0.002 0.000 0.304 333 W C 2.365 178.827 176.519 -0.095 0.000 1.212 333 W CA 1.939 59.251 57.345 -0.054 0.000 1.264 333 W CB 0.002 29.470 29.460 0.012 0.000 1.142 333 W HN -0.012 nan 8.180 nan 0.000 0.512 334 K N -0.688 119.598 120.400 -0.190 0.000 1.991 334 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 334 K C 1.774 178.170 176.600 -0.339 0.000 1.049 334 K CA 1.515 57.573 56.287 -0.382 0.000 0.932 334 K CB -1.310 30.995 32.500 -0.325 0.000 0.717 334 K HN 0.372 nan 8.250 nan 0.000 0.441 335 H N 0.000 118.939 119.070 -0.219 0.000 2.539 335 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 335 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 335 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 335 H HN 0.000 nan 8.280 nan 0.000 0.496