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 1vde_1_B DATA FIRST_RESID 1 DATA SEQUENCE CFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKSQHRAHK SDSSREVPEL LKFTCNATHE LVVRTPRSVR RLXXXXXXXX DATA SEQUENCE XXEVITFEMG QKKAPDGRIV ELVKEVSKSY PISEGPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQKSKFHL DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKDRKEPQV AKTVNLYSKX XXXXXXXXXL NTENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPAXX XXXXTKHKIS YAIYMSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHN 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.535 174.990 -0.758 0.000 1.270 1 C CA 0.000 58.691 59.018 -0.546 0.000 1.963 1 C CB 0.000 27.451 27.740 -0.481 0.000 2.134 2 F N 1.946 121.943 119.950 0.078 0.000 2.556 2 F HA 0.752 5.279 4.527 -0.001 0.000 0.327 2 F C 0.736 176.697 175.800 0.267 0.000 1.059 2 F CA -0.276 57.794 58.000 0.116 0.000 0.953 2 F CB 0.584 39.633 39.000 0.082 0.000 1.227 2 F HN 0.130 nan 8.300 nan 0.000 0.478 3 A N 1.443 124.517 122.820 0.424 0.000 2.366 3 A HA 0.285 4.605 4.320 -0.000 0.000 0.249 3 A C 0.123 177.898 177.584 0.318 0.000 1.084 3 A CA -0.595 51.657 52.037 0.358 0.000 0.794 3 A CB 0.166 19.316 19.000 0.250 0.000 1.034 3 A HN 0.783 nan 8.150 nan 0.000 0.491 4 K N -0.045 120.517 120.400 0.269 0.000 2.489 4 K HA 0.306 4.625 4.320 -0.000 0.000 0.278 4 K C 1.221 177.806 176.600 -0.025 0.000 1.000 4 K CA 1.297 57.546 56.287 -0.063 0.000 1.012 4 K CB -0.042 32.419 32.500 -0.065 0.000 0.903 4 K HN 1.502 nan 8.250 nan 0.000 0.485 5 G N 2.291 111.035 108.800 -0.093 0.000 2.234 5 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 5 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 5 G C 0.109 174.994 174.900 -0.025 0.000 0.997 5 G CA 0.205 45.276 45.100 -0.049 0.000 0.623 5 G HN 0.657 nan 8.290 nan 0.000 0.514 6 T N 2.982 117.541 114.554 0.008 0.000 2.792 6 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 6 T C 0.325 174.976 174.700 -0.082 0.000 0.970 6 T CA 0.192 62.285 62.100 -0.013 0.000 1.187 6 T CB 0.330 69.206 68.868 0.013 0.000 0.915 6 T HN 0.352 nan 8.240 nan 0.000 0.529 7 N N 2.825 121.473 118.700 -0.088 0.000 2.430 7 N HA 0.338 5.078 4.740 -0.000 0.000 0.265 7 N C -0.108 175.327 175.510 -0.125 0.000 1.100 7 N CA -0.319 52.674 53.050 -0.095 0.000 0.961 7 N CB 1.513 39.955 38.487 -0.076 0.000 1.075 7 N HN 0.512 nan 8.380 nan 0.000 0.478 8 V N 1.612 121.461 119.914 -0.108 0.000 2.769 8 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 8 V C -0.526 175.531 176.094 -0.062 0.000 1.058 8 V CA -1.003 61.248 62.300 -0.082 0.000 0.952 8 V CB 1.932 33.731 31.823 -0.040 0.000 1.019 8 V HN 0.398 nan 8.190 nan 0.000 0.445 9 L N 5.921 127.124 121.223 -0.033 0.000 2.281 9 L HA 0.525 4.864 4.340 -0.000 0.000 0.285 9 L C 0.141 176.973 176.870 -0.064 0.000 1.074 9 L CA -0.038 54.775 54.840 -0.046 0.000 0.817 9 L CB 1.041 43.082 42.059 -0.030 0.000 1.168 9 L HN 0.734 nan 8.230 nan 0.000 0.434 10 M N 3.589 123.129 119.600 -0.101 0.000 2.247 10 M HA 0.264 4.744 4.480 -0.000 0.000 0.326 10 M C 1.417 177.600 176.300 -0.194 0.000 1.134 10 M CA -0.126 55.095 55.300 -0.132 0.000 1.136 10 M CB 0.409 32.937 32.600 -0.120 0.000 1.454 10 M HN 0.703 nan 8.290 nan 0.000 0.467 11 A N 1.162 123.857 122.820 -0.209 0.000 2.234 11 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 11 A C 0.892 178.119 177.584 -0.595 0.000 1.167 11 A CA 1.841 53.692 52.037 -0.309 0.000 0.698 11 A CB -1.169 17.713 19.000 -0.196 0.000 0.779 11 A HN 0.905 nan 8.150 nan 0.000 0.475 12 D N -4.209 115.919 120.400 -0.454 0.000 2.433 12 D HA 0.381 5.020 4.640 -0.000 0.000 0.211 12 D C 1.055 177.187 176.300 -0.280 0.000 1.114 12 D CA 0.685 54.423 54.000 -0.437 0.000 0.837 12 D CB 0.142 40.861 40.800 -0.135 0.000 0.984 12 D HN 0.465 nan 8.370 nan 0.000 0.505 13 G N -0.149 108.485 108.800 -0.277 0.000 2.213 13 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 13 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 13 G C 0.458 175.332 174.900 -0.042 0.000 0.991 13 G CA 0.088 45.149 45.100 -0.065 0.000 0.629 13 G HN 0.367 nan 8.290 nan 0.000 0.517 14 S N 0.500 116.159 115.700 -0.067 0.000 2.576 14 S HA 0.633 5.102 4.470 -0.000 0.000 0.276 14 S C 0.273 174.834 174.600 -0.065 0.000 1.339 14 S CA -0.118 58.048 58.200 -0.057 0.000 1.039 14 S CB 1.306 64.470 63.200 -0.061 0.000 0.902 14 S HN 0.328 nan 8.310 nan 0.000 0.516 15 I N 2.126 122.661 120.570 -0.058 0.000 2.488 15 I HA 0.546 4.716 4.170 -0.000 0.000 0.299 15 I C 0.150 176.228 176.117 -0.066 0.000 0.984 15 I CA -0.513 60.749 61.300 -0.063 0.000 1.250 15 I CB 1.421 39.385 38.000 -0.060 0.000 1.389 15 I HN 0.639 nan 8.210 nan 0.000 0.488 16 E N 2.972 123.128 120.200 -0.072 0.000 2.335 16 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 16 E C -1.585 174.968 176.600 -0.078 0.000 0.918 16 E CA -0.447 55.910 56.400 -0.073 0.000 0.765 16 E CB 1.372 31.026 29.700 -0.078 0.000 1.218 16 E HN 0.609 nan 8.360 nan 0.000 0.425 17 C N 4.631 123.885 119.300 -0.077 0.000 2.637 17 C HA 0.167 4.627 4.460 -0.000 0.000 0.418 17 C C 2.260 177.198 174.990 -0.086 0.000 1.319 17 C CA -0.349 58.617 59.018 -0.086 0.000 1.949 17 C CB -0.555 27.127 27.740 -0.096 0.000 2.639 17 C HN 0.968 nan 8.230 nan 0.000 0.594 18 I N 3.062 123.588 120.570 -0.073 0.000 2.185 18 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 18 I C 2.584 178.687 176.117 -0.024 0.000 1.088 18 I CA 2.174 63.464 61.300 -0.017 0.000 1.347 18 I CB -0.278 37.782 38.000 0.100 0.000 1.041 18 I HN 0.864 nan 8.210 nan 0.000 0.415 19 E N -0.087 120.018 120.200 -0.158 0.000 2.268 19 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 19 E C 1.102 177.648 176.600 -0.090 0.000 0.995 19 E CA 1.337 57.607 56.400 -0.217 0.000 0.836 19 E CB -0.859 28.474 29.700 -0.613 0.000 0.763 19 E HN 0.600 nan 8.360 nan 0.000 0.491 20 N N 0.786 119.435 118.700 -0.085 0.000 2.336 20 N HA 0.166 4.906 4.740 -0.000 0.000 0.189 20 N C 0.390 175.875 175.510 -0.042 0.000 1.113 20 N CA 0.090 53.106 53.050 -0.057 0.000 0.858 20 N CB 0.530 38.980 38.487 -0.062 0.000 0.970 20 N HN 0.265 nan 8.380 nan 0.000 0.471 21 I N 1.326 121.873 120.570 -0.039 0.000 2.474 21 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 21 I C 0.449 176.550 176.117 -0.026 0.000 1.048 21 I CA 0.019 61.291 61.300 -0.046 0.000 1.383 21 I CB 0.799 38.756 38.000 -0.071 0.000 1.412 21 I HN -0.145 nan 8.210 nan 0.000 0.531 22 E N 3.771 123.950 120.200 -0.034 0.000 2.281 22 E HA 0.426 4.776 4.350 -0.000 0.000 0.262 22 E C -1.070 175.513 176.600 -0.029 0.000 0.933 22 E CA -0.990 55.397 56.400 -0.022 0.000 0.809 22 E CB 2.396 32.084 29.700 -0.020 0.000 1.242 22 E HN 0.229 nan 8.360 nan 0.000 0.418 23 V N 1.709 121.613 119.914 -0.017 0.000 2.673 23 V HA 0.218 4.337 4.120 -0.000 0.000 0.303 23 V C 1.244 177.323 176.094 -0.025 0.000 1.046 23 V CA 2.023 64.311 62.300 -0.020 0.000 1.126 23 V CB 0.458 32.276 31.823 -0.008 0.000 0.934 23 V HN 1.064 nan 8.190 nan 0.000 0.487 24 G N 3.879 112.660 108.800 -0.032 0.000 2.349 24 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 24 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 24 G C 0.326 175.200 174.900 -0.044 0.000 1.044 24 G CA 0.135 45.216 45.100 -0.032 0.000 0.633 24 G HN 0.646 nan 8.290 nan 0.000 0.506 25 N N 1.001 119.669 118.700 -0.053 0.000 2.239 25 N HA 0.311 5.051 4.740 -0.000 0.000 0.225 25 N C -0.345 175.112 175.510 -0.087 0.000 1.283 25 N CA 0.635 53.643 53.050 -0.070 0.000 0.868 25 N CB 0.175 38.614 38.487 -0.079 0.000 1.098 25 N HN 0.080 nan 8.380 nan 0.000 0.436 26 K N 1.687 122.029 120.400 -0.097 0.000 2.463 26 K HA 0.295 4.614 4.320 -0.000 0.000 0.255 26 K C -0.668 175.852 176.600 -0.133 0.000 0.942 26 K CA -0.495 55.728 56.287 -0.107 0.000 0.814 26 K CB 1.688 34.137 32.500 -0.086 0.000 1.122 26 K HN 0.385 nan 8.250 nan 0.000 0.425 27 V N -0.185 119.634 119.914 -0.158 0.000 3.302 27 V HA 0.559 4.679 4.120 -0.000 0.000 0.316 27 V C 0.243 176.283 176.094 -0.089 0.000 1.111 27 V CA -1.228 60.976 62.300 -0.159 0.000 1.029 27 V CB 1.252 32.897 31.823 -0.298 0.000 1.170 27 V HN 0.698 nan 8.190 nan 0.000 0.452 28 M N 2.581 122.159 119.600 -0.037 0.000 2.120 28 M HA 0.655 5.135 4.480 -0.000 0.000 0.354 28 M C 0.266 176.605 176.300 0.065 0.000 1.287 28 M CA 0.111 55.401 55.300 -0.016 0.000 1.103 28 M CB 0.134 32.715 32.600 -0.033 0.000 1.623 28 M HN 1.110 nan 8.290 nan 0.000 0.471 29 G N 4.104 112.932 108.800 0.046 0.000 2.476 29 G HA2 0.293 4.253 3.960 -0.000 0.000 0.286 29 G HA3 0.293 4.253 3.960 -0.000 0.000 0.286 29 G C 0.446 175.381 174.900 0.058 0.000 1.177 29 G CA -0.627 44.512 45.100 0.065 0.000 0.870 29 G HN 0.944 nan 8.290 nan 0.000 0.528 30 K N -0.211 120.221 120.400 0.053 0.000 2.281 30 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 30 K C 0.853 177.485 176.600 0.053 0.000 1.046 30 K CA 1.749 58.065 56.287 0.048 0.000 0.938 30 K CB -0.021 32.502 32.500 0.038 0.000 0.737 30 K HN 0.490 nan 8.250 nan 0.000 0.458 31 D N -0.223 120.208 120.400 0.052 0.000 2.340 31 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 31 D C 1.200 177.542 176.300 0.069 0.000 1.039 31 D CA 0.700 54.732 54.000 0.053 0.000 0.866 31 D CB 0.143 40.968 40.800 0.043 0.000 0.913 31 D HN 0.448 nan 8.370 nan 0.000 0.523 32 G N 0.221 109.072 108.800 0.085 0.000 2.176 32 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.253 32 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.253 32 G C 0.241 175.228 174.900 0.144 0.000 0.979 32 G CA -0.070 45.113 45.100 0.138 0.000 0.641 32 G HN 0.465 nan 8.290 nan 0.000 0.530 33 R N 0.998 121.547 120.500 0.081 0.000 2.668 33 R HA 0.574 4.914 4.340 -0.000 0.000 0.279 33 R C -2.227 174.085 176.300 0.019 0.000 0.976 33 R CA -1.821 54.315 56.100 0.061 0.000 0.978 33 R CB 1.703 32.030 30.300 0.046 0.000 1.133 33 R HN 0.126 nan 8.270 nan 0.000 0.484 34 P HA 0.106 nan 4.420 nan 0.000 0.274 34 P C -1.056 176.226 177.300 -0.030 0.000 1.237 34 P CA -0.162 62.917 63.100 -0.034 0.000 0.793 34 P CB 0.859 32.532 31.700 -0.045 0.000 0.977 35 R N 1.221 121.692 120.500 -0.049 0.000 2.476 35 R HA 0.332 4.672 4.340 -0.000 0.000 0.305 35 R C -0.046 176.201 176.300 -0.088 0.000 0.965 35 R CA -0.675 55.390 56.100 -0.058 0.000 0.867 35 R CB 1.783 32.061 30.300 -0.037 0.000 1.176 35 R HN 0.581 nan 8.270 nan 0.000 0.447 36 E N 2.646 122.799 120.200 -0.079 0.000 2.259 36 E HA 0.193 4.543 4.350 -0.000 0.000 0.281 36 E C -0.613 175.935 176.600 -0.087 0.000 1.027 36 E CA -0.573 55.780 56.400 -0.078 0.000 0.838 36 E CB 1.242 30.909 29.700 -0.055 0.000 1.066 36 E HN 0.191 nan 8.360 nan 0.000 0.401 37 V N 7.290 127.146 119.914 -0.097 0.000 2.455 37 V HA 0.060 4.180 4.120 -0.000 0.000 0.273 37 V C 1.115 177.180 176.094 -0.049 0.000 1.045 37 V CA 0.157 62.402 62.300 -0.091 0.000 0.976 37 V CB 0.680 32.439 31.823 -0.107 0.000 0.993 37 V HN 0.728 nan 8.190 nan 0.000 0.475 38 I N 1.394 121.947 120.570 -0.027 0.000 3.939 38 I HA 0.431 4.601 4.170 -0.000 0.000 0.313 38 I C 0.549 176.669 176.117 0.005 0.000 1.274 38 I CA 0.255 61.550 61.300 -0.009 0.000 1.301 38 I CB 0.315 38.315 38.000 0.001 0.000 1.105 38 I HN 0.458 nan 8.210 nan 0.000 0.427 39 K N 1.166 121.573 120.400 0.012 0.000 2.555 39 K HA 0.658 4.978 4.320 -0.000 0.000 0.279 39 K C -1.383 175.239 176.600 0.037 0.000 0.986 39 K CA -0.619 55.684 56.287 0.027 0.000 0.880 39 K CB 2.678 35.201 32.500 0.038 0.000 1.474 39 K HN -0.027 nan 8.250 nan 0.000 0.433 40 L N 2.621 123.874 121.223 0.049 0.000 2.457 40 L HA 0.342 4.681 4.340 -0.000 0.000 0.252 40 L C -2.292 174.633 176.870 0.091 0.000 1.132 40 L CA -1.769 53.115 54.840 0.074 0.000 0.938 40 L CB 1.003 43.103 42.059 0.069 0.000 1.246 40 L HN 0.326 nan 8.230 nan 0.000 0.476 41 P HA 0.129 nan 4.420 nan 0.000 0.265 41 P C -0.765 176.630 177.300 0.157 0.000 1.193 41 P CA -0.051 63.135 63.100 0.143 0.000 0.765 41 P CB 0.954 32.759 31.700 0.175 0.000 0.823 42 R N 1.387 121.909 120.500 0.036 0.000 2.673 42 R HA 0.833 5.173 4.340 -0.000 0.000 0.281 42 R C 0.224 176.223 176.300 -0.502 0.000 0.991 42 R CA -0.621 55.321 56.100 -0.262 0.000 0.896 42 R CB 2.460 32.624 30.300 -0.227 0.000 1.201 42 R HN 0.802 nan 8.270 nan 0.000 0.457 43 G N 0.935 109.021 108.800 -1.190 0.000 2.428 43 G HA2 0.412 4.371 3.960 -0.000 0.000 0.305 43 G HA3 0.412 4.371 3.960 -0.000 0.000 0.305 43 G C -1.577 172.721 174.900 -1.002 0.000 1.260 43 G CA -0.846 43.706 45.100 -0.914 0.000 0.853 43 G HN 0.289 nan 8.290 nan 0.000 0.480 44 R N 0.001 120.269 120.500 -0.386 0.000 2.628 44 R HA 0.728 5.067 4.340 -0.000 0.000 0.288 44 R C -1.175 175.212 176.300 0.146 0.000 0.980 44 R CA -0.704 55.317 56.100 -0.132 0.000 0.891 44 R CB 2.769 33.019 30.300 -0.084 0.000 1.188 44 R HN 0.625 nan 8.270 nan 0.000 0.450 45 E N 0.422 120.764 120.200 0.236 0.000 2.401 45 E HA 0.175 4.525 4.350 -0.000 0.000 0.280 45 E C -1.241 175.446 176.600 0.144 0.000 1.039 45 E CA -0.532 55.998 56.400 0.216 0.000 0.814 45 E CB 2.433 32.290 29.700 0.262 0.000 1.275 45 E HN 0.368 nan 8.360 nan 0.000 0.448 46 T N 2.786 117.398 114.554 0.097 0.000 2.928 46 T HA 0.150 4.500 4.350 -0.000 0.000 0.305 46 T C 0.085 174.822 174.700 0.063 0.000 1.035 46 T CA 0.173 62.293 62.100 0.034 0.000 1.145 46 T CB 0.123 68.990 68.868 -0.001 0.000 0.963 46 T HN 0.196 nan 8.240 nan 0.000 0.545 47 M N 2.493 122.094 119.600 0.000 0.000 2.573 47 M HA 0.499 4.979 4.480 -0.000 0.000 0.309 47 M C -0.992 175.260 176.300 -0.080 0.000 1.202 47 M CA -0.683 54.655 55.300 0.064 0.000 0.975 47 M CB 1.230 33.879 32.600 0.081 0.000 1.600 47 M HN 0.559 nan 8.290 nan 0.000 0.479 48 Y N -0.693 119.627 120.300 0.033 0.000 2.492 48 Y HA 0.421 4.971 4.550 -0.000 0.000 0.346 48 Y C -0.028 175.869 175.900 -0.005 0.000 0.997 48 Y CA -0.856 57.255 58.100 0.018 0.000 1.025 48 Y CB 2.039 40.509 38.460 0.017 0.000 1.263 48 Y HN 0.680 nan 8.280 nan 0.000 0.454 49 S N 1.123 116.893 115.700 0.116 0.000 2.549 49 S HA 0.833 5.303 4.470 -0.000 0.000 0.297 49 S C -1.004 173.590 174.600 -0.010 0.000 1.115 49 S CA -0.847 57.370 58.200 0.027 0.000 1.059 49 S CB 1.873 65.097 63.200 0.039 0.000 1.046 49 S HN 0.329 nan 8.310 nan 0.000 0.506 50 V N 2.433 122.233 119.914 -0.190 0.000 2.448 50 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 50 V C -0.707 175.373 176.094 -0.024 0.000 1.025 50 V CA -0.539 61.668 62.300 -0.155 0.000 0.859 50 V CB 1.455 32.844 31.823 -0.723 0.000 0.988 50 V HN 0.849 nan 8.190 nan 0.000 0.431 51 V N 4.245 124.250 119.914 0.152 0.000 2.638 51 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 51 V C -0.114 176.130 176.094 0.251 0.000 1.052 51 V CA -0.826 61.559 62.300 0.143 0.000 0.885 51 V CB 1.771 33.656 31.823 0.104 0.000 0.999 51 V HN 0.946 nan 8.190 nan 0.000 0.424 52 Q N 3.033 122.950 119.800 0.195 0.000 2.315 52 Q HA 0.107 4.447 4.340 -0.000 0.000 0.289 52 Q C -0.031 176.109 176.000 0.234 0.000 1.044 52 Q CA 0.175 56.145 55.803 0.277 0.000 0.920 52 Q CB 0.674 29.451 28.738 0.064 0.000 1.214 52 Q HN 0.667 nan 8.270 nan 0.000 0.392 53 K N 2.154 122.731 120.400 0.294 0.000 2.339 53 K HA 0.102 4.422 4.320 -0.000 0.000 0.286 53 K C -0.296 176.406 176.600 0.170 0.000 1.050 53 K CA -0.057 56.351 56.287 0.202 0.000 0.956 53 K CB 0.661 33.285 32.500 0.205 0.000 0.990 53 K HN 0.788 nan 8.250 nan 0.000 0.475 54 S N 2.933 118.704 115.700 0.119 0.000 2.638 54 S HA 0.317 4.787 4.470 -0.000 0.000 0.256 54 S C 0.238 174.894 174.600 0.093 0.000 1.089 54 S CA -0.289 57.973 58.200 0.105 0.000 1.020 54 S CB 0.974 64.222 63.200 0.080 0.000 1.252 54 S HN 0.688 nan 8.310 nan 0.000 0.542 55 Q N -0.911 118.948 119.800 0.099 0.000 2.299 55 Q HA 0.274 4.614 4.340 -0.000 0.000 0.170 55 Q C -0.123 175.959 176.000 0.136 0.000 0.664 55 Q CA 0.068 55.928 55.803 0.094 0.000 0.895 55 Q CB -0.014 28.774 28.738 0.083 0.000 1.203 55 Q HN 0.861 nan 8.270 nan 0.000 0.382 56 H N 1.234 120.329 119.070 0.043 0.000 2.746 56 H HA 0.661 5.217 4.556 -0.000 0.000 0.269 56 H C -0.995 174.369 175.328 0.060 0.000 1.248 56 H CA -0.496 55.580 56.048 0.047 0.000 1.258 56 H CB 0.392 30.185 29.762 0.051 0.000 1.441 56 H HN -0.109 nan 8.280 nan 0.000 0.508 57 R N 2.732 123.190 120.500 -0.070 0.000 2.837 57 R HA 0.616 4.955 4.340 -0.000 0.000 0.271 57 R C -0.804 175.453 176.300 -0.073 0.000 0.993 57 R CA 0.217 56.257 56.100 -0.099 0.000 0.931 57 R CB 1.791 32.089 30.300 -0.003 0.000 1.206 57 R HN 0.621 nan 8.270 nan 0.000 0.474 58 A N 0.012 122.810 122.820 -0.038 0.000 2.264 58 A HA 0.040 4.360 4.320 -0.000 0.000 0.150 58 A C -0.516 177.079 177.584 0.017 0.000 1.931 58 A CA -0.173 51.857 52.037 -0.012 0.000 1.453 58 A CB -0.693 18.291 19.000 -0.027 0.000 1.599 58 A HN 0.681 nan 8.150 nan 0.000 0.338 59 H N 1.683 120.729 119.070 -0.040 0.000 3.192 59 H HA 0.170 4.725 4.556 -0.000 0.000 0.295 59 H C 0.036 175.357 175.328 -0.013 0.000 0.943 59 H CA 1.749 57.783 56.048 -0.022 0.000 1.416 59 H CB 0.184 29.931 29.762 -0.025 0.000 1.434 59 H HN 0.400 nan 8.280 nan 0.000 0.565 60 K N 2.985 123.037 120.400 -0.579 0.000 2.919 60 K HA 0.044 4.363 4.320 -0.000 0.000 0.104 60 K C -1.367 175.065 176.600 -0.281 0.000 1.154 60 K CA 0.020 56.053 56.287 -0.424 0.000 1.013 60 K CB -0.082 32.319 32.500 -0.165 0.000 1.059 60 K HN 0.478 nan 8.250 nan 0.000 0.336 61 S N 0.673 116.199 115.700 -0.289 0.000 2.548 61 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 61 S C -0.595 173.933 174.600 -0.121 0.000 1.129 61 S CA -0.886 57.227 58.200 -0.145 0.000 0.931 61 S CB 1.605 64.755 63.200 -0.083 0.000 1.068 61 S HN 0.233 nan 8.310 nan 0.000 0.480 62 D N 0.377 120.738 120.400 -0.064 0.000 2.352 62 D HA 0.093 4.733 4.640 -0.000 0.000 0.236 62 D C 0.949 177.251 176.300 0.003 0.000 1.148 62 D CA -0.001 53.989 54.000 -0.018 0.000 0.844 62 D CB 0.037 40.834 40.800 -0.006 0.000 0.933 62 D HN 0.336 nan 8.370 nan 0.000 0.507 63 S N -0.055 115.644 115.700 -0.002 0.000 2.653 63 S HA 0.045 4.515 4.470 -0.000 0.000 0.233 63 S C 0.308 174.929 174.600 0.034 0.000 0.970 63 S CA 0.429 58.636 58.200 0.012 0.000 0.947 63 S CB -0.696 62.506 63.200 0.005 0.000 0.771 63 S HN 0.430 nan 8.310 nan 0.000 0.538 64 S N -0.088 115.641 115.700 0.048 0.000 3.493 64 S HA -0.204 4.265 4.470 -0.000 0.000 0.825 64 S C 0.414 175.078 174.600 0.108 0.000 1.181 64 S CA 0.942 59.186 58.200 0.074 0.000 1.045 64 S CB -0.853 62.389 63.200 0.070 0.000 0.630 64 S HN 0.836 nan 8.310 nan 0.000 0.345 65 R N -0.849 119.737 120.500 0.144 0.000 3.840 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.464 65 R C -0.755 175.686 176.300 0.235 0.000 0.986 65 R CA 1.729 57.980 56.100 0.252 0.000 1.305 65 R CB -1.512 28.944 30.300 0.260 0.000 1.950 65 R HN 0.650 nan 8.270 nan 0.000 0.526 66 E N 1.289 121.594 120.200 0.175 0.000 1.996 66 E HA 0.226 4.576 4.350 -0.000 0.000 0.280 66 E C -0.049 176.640 176.600 0.147 0.000 1.092 66 E CA -0.106 56.414 56.400 0.201 0.000 0.862 66 E CB 0.750 30.599 29.700 0.249 0.000 1.066 66 E HN 0.230 nan 8.360 nan 0.000 0.396 67 V N 2.743 122.684 119.914 0.046 0.000 2.621 67 V HA 0.031 4.150 4.120 -0.000 0.000 0.300 67 V C -1.902 174.015 176.094 -0.295 0.000 1.031 67 V CA -1.154 61.084 62.300 -0.103 0.000 1.210 67 V CB -0.411 31.387 31.823 -0.041 0.000 0.864 67 V HN 0.534 nan 8.190 nan 0.000 0.477 68 P HA 0.333 nan 4.420 nan 0.000 0.234 68 P C -0.289 176.818 177.300 -0.322 0.000 1.799 68 P CA -0.286 62.495 63.100 -0.533 0.000 1.118 68 P CB 0.665 32.164 31.700 -0.335 0.000 1.827 69 E N 2.170 122.201 120.200 -0.281 0.000 2.059 69 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 69 E C 1.169 177.652 176.600 -0.194 0.000 1.230 69 E CA -0.045 56.241 56.400 -0.190 0.000 0.951 69 E CB -0.316 29.308 29.700 -0.128 0.000 1.038 69 E HN 0.271 nan 8.360 nan 0.000 0.425 70 L N 3.617 124.720 121.223 -0.199 0.000 2.171 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 70 L C 0.822 177.578 176.870 -0.190 0.000 1.084 70 L CA 1.152 55.881 54.840 -0.186 0.000 0.771 70 L CB -0.516 41.424 42.059 -0.197 0.000 0.890 70 L HN 0.592 nan 8.230 nan 0.000 0.437 71 L N 1.662 122.723 121.223 -0.272 0.000 2.462 71 L HA 0.152 4.492 4.340 -0.000 0.000 0.283 71 L C 0.085 176.840 176.870 -0.190 0.000 1.166 71 L CA 0.070 54.691 54.840 -0.365 0.000 0.964 71 L CB -0.882 40.689 42.059 -0.813 0.000 1.294 71 L HN 0.255 nan 8.230 nan 0.000 0.449 72 K N 2.889 123.281 120.400 -0.013 0.000 2.660 72 K HA 0.722 5.042 4.320 -0.000 0.000 0.285 72 K C -1.143 175.603 176.600 0.243 0.000 0.997 72 K CA -0.969 55.359 56.287 0.069 0.000 0.861 72 K CB 1.692 34.207 32.500 0.025 0.000 1.469 72 K HN 0.187 nan 8.250 nan 0.000 0.395 73 F N -2.352 117.639 119.950 0.069 0.000 2.807 73 F HA 0.635 5.162 4.527 0.000 0.000 0.316 73 F C -1.808 174.079 175.800 0.144 0.000 1.162 73 F CA -0.820 57.236 58.000 0.094 0.000 0.910 73 F CB 1.664 40.724 39.000 0.100 0.000 1.314 73 F HN 0.429 nan 8.300 nan 0.000 0.454 74 T N 1.553 116.334 114.554 0.380 0.000 2.848 74 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 74 T C -0.863 174.061 174.700 0.373 0.000 0.995 74 T CA -0.495 61.753 62.100 0.246 0.000 0.970 74 T CB 1.026 70.005 68.868 0.185 0.000 0.976 74 T HN 1.083 nan 8.240 nan 0.000 0.441 75 C N 2.416 121.858 119.300 0.237 0.000 3.154 75 C HA 0.858 5.318 4.460 -0.000 0.000 0.312 75 C C -0.025 175.014 174.990 0.083 0.000 1.349 75 C CA -1.409 57.647 59.018 0.063 0.000 1.518 75 C CB 1.043 28.769 27.740 -0.024 0.000 1.934 75 C HN 0.886 nan 8.230 nan 0.000 0.462 76 N N 1.040 119.716 118.700 -0.039 0.000 2.381 76 N HA 0.352 5.092 4.740 -0.000 0.000 0.254 76 N C 0.988 176.558 175.510 0.101 0.000 1.264 76 N CA 0.122 53.181 53.050 0.016 0.000 0.942 76 N CB 0.734 39.081 38.487 -0.235 0.000 1.190 76 N HN 1.116 nan 8.380 nan 0.000 0.495 77 A N 0.110 123.040 122.820 0.184 0.000 1.978 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 77 A C 1.688 179.256 177.584 -0.027 0.000 1.170 77 A CA 2.253 54.394 52.037 0.173 0.000 0.636 77 A CB -1.344 17.833 19.000 0.294 0.000 0.810 77 A HN 0.888 nan 8.150 nan 0.000 0.448 78 T N -3.208 111.318 114.554 -0.047 0.000 3.144 78 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 78 T C 0.550 175.192 174.700 -0.096 0.000 1.089 78 T CA -0.119 61.932 62.100 -0.082 0.000 0.989 78 T CB -0.495 68.323 68.868 -0.083 0.000 0.992 78 T HN 0.566 nan 8.240 nan 0.000 0.540 79 H N 2.162 121.124 119.070 -0.180 0.000 2.764 79 H HA 0.180 4.735 4.556 -0.000 0.000 0.341 79 H C -0.537 174.702 175.328 -0.148 0.000 1.072 79 H CA 0.078 56.016 56.048 -0.183 0.000 1.444 79 H CB 0.657 30.283 29.762 -0.226 0.000 1.458 79 H HN 0.408 nan 8.280 nan 0.000 0.572 80 E N 5.939 125.727 120.200 -0.687 0.000 2.152 80 E HA 0.164 4.514 4.350 -0.000 0.000 0.285 80 E C -0.132 176.152 176.600 -0.527 0.000 1.043 80 E CA -0.463 55.607 56.400 -0.550 0.000 0.839 80 E CB 1.340 30.677 29.700 -0.605 0.000 1.069 80 E HN 0.415 nan 8.360 nan 0.000 0.399 81 L N 3.159 124.186 121.223 -0.326 0.000 2.331 81 L HA 0.179 4.519 4.340 -0.000 0.000 0.278 81 L C -0.052 176.618 176.870 -0.334 0.000 1.106 81 L CA -0.723 53.975 54.840 -0.235 0.000 0.824 81 L CB 0.806 42.734 42.059 -0.217 0.000 1.142 81 L HN 0.291 nan 8.230 nan 0.000 0.443 82 V N 5.026 124.782 119.914 -0.263 0.000 2.372 82 V HA 0.205 4.324 4.120 -0.000 0.000 0.261 82 V C 0.303 176.166 176.094 -0.385 0.000 1.055 82 V CA -0.320 61.809 62.300 -0.286 0.000 0.930 82 V CB 1.083 32.814 31.823 -0.153 0.000 1.031 82 V HN 0.560 nan 8.190 nan 0.000 0.479 83 V N 3.840 123.414 119.914 -0.567 0.000 3.046 83 V HA 0.795 4.915 4.120 -0.000 0.000 0.316 83 V C -0.461 175.258 176.094 -0.626 0.000 1.104 83 V CA -1.135 60.770 62.300 -0.659 0.000 1.006 83 V CB 2.456 33.822 31.823 -0.762 0.000 1.058 83 V HN 0.720 nan 8.190 nan 0.000 0.440 84 R N 0.621 120.746 120.500 -0.625 0.000 2.795 84 R HA 0.824 5.164 4.340 -0.000 0.000 0.275 84 R C -1.305 174.867 176.300 -0.214 0.000 0.981 84 R CA -0.617 55.277 56.100 -0.344 0.000 0.917 84 R CB 2.443 32.349 30.300 -0.657 0.000 1.202 84 R HN 0.895 nan 8.270 nan 0.000 0.469 85 T N 2.807 117.616 114.554 0.424 0.000 2.971 85 T HA 0.358 4.707 4.350 -0.000 0.000 0.304 85 T C -2.718 172.378 174.700 0.660 0.000 1.038 85 T CA -1.281 61.155 62.100 0.559 0.000 1.007 85 T CB 2.434 71.666 68.868 0.607 0.000 1.055 85 T HN 0.377 nan 8.240 nan 0.000 0.451 86 P HA 0.235 nan 4.420 nan 0.000 0.272 86 P C -0.392 177.209 177.300 0.501 0.000 1.223 86 P CA -0.525 62.874 63.100 0.499 0.000 0.784 86 P CB 1.017 32.947 31.700 0.383 0.000 0.923 87 R N 0.710 121.348 120.500 0.229 0.000 2.582 87 R HA 0.496 4.835 4.340 -0.000 0.000 0.271 87 R C 0.365 176.796 176.300 0.219 0.000 1.078 87 R CA 0.038 56.272 56.100 0.225 0.000 1.127 87 R CB 0.453 30.665 30.300 -0.145 0.000 1.038 87 R HN 0.513 nan 8.270 nan 0.000 0.500 88 S N 0.691 116.513 115.700 0.205 0.000 2.535 88 S HA 0.441 4.910 4.470 -0.000 0.000 0.272 88 S C -1.853 172.541 174.600 -0.343 0.000 1.149 88 S CA -0.734 57.355 58.200 -0.184 0.000 0.888 88 S CB 1.737 64.490 63.200 -0.746 0.000 1.110 88 S HN 0.306 nan 8.310 nan 0.000 0.463 89 V N 4.997 124.728 119.914 -0.304 0.000 2.777 89 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 89 V C -1.207 174.765 176.094 -0.203 0.000 1.112 89 V CA -0.512 61.553 62.300 -0.392 0.000 0.917 89 V CB 1.957 33.473 31.823 -0.511 0.000 1.018 89 V HN 0.962 nan 8.190 nan 0.000 0.426 90 R N 4.895 125.291 120.500 -0.173 0.000 2.621 90 R HA 0.819 5.159 4.340 -0.000 0.000 0.292 90 R C -0.957 175.291 176.300 -0.086 0.000 0.969 90 R CA -0.656 55.379 56.100 -0.109 0.000 0.887 90 R CB 1.582 31.825 30.300 -0.095 0.000 1.180 90 R HN 0.933 nan 8.270 nan 0.000 0.450 91 R N 2.430 122.891 120.500 -0.064 0.000 1.046 91 R HA -0.202 4.138 4.340 -0.000 0.000 0.427 91 R C -0.870 175.405 176.300 -0.042 0.000 1.360 91 R CA 0.421 56.490 56.100 -0.052 0.000 1.198 91 R CB -0.458 29.806 30.300 -0.060 0.000 3.457 91 R HN 0.522 nan 8.270 nan 0.000 0.507 104 V N 0.423 120.290 119.914 -0.079 0.000 2.461 104 V HA 0.568 4.687 4.120 -0.000 0.000 0.275 104 V C -0.026 176.026 176.094 -0.071 0.000 1.047 104 V CA -0.109 62.148 62.300 -0.072 0.000 0.955 104 V CB 0.546 32.337 31.823 -0.053 0.000 0.988 104 V HN 0.360 nan 8.190 nan 0.000 0.471 105 I N 6.237 126.754 120.570 -0.088 0.000 2.404 105 I HA 0.651 4.821 4.170 -0.000 0.000 0.293 105 I C 0.303 176.334 176.117 -0.144 0.000 0.992 105 I CA -0.302 60.956 61.300 -0.069 0.000 1.149 105 I CB 2.058 40.042 38.000 -0.025 0.000 1.315 105 I HN 0.914 nan 8.210 nan 0.000 0.446 106 T N 1.497 115.985 114.554 -0.111 0.000 2.896 106 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 106 T C -0.760 174.048 174.700 0.180 0.000 1.108 106 T CA -0.677 61.294 62.100 -0.215 0.000 1.004 106 T CB 1.898 70.463 68.868 -0.505 0.000 1.159 106 T HN 0.076 nan 8.240 nan 0.000 0.499 107 F N 1.334 121.320 119.950 0.060 0.000 2.410 107 F HA 0.654 5.181 4.527 -0.001 0.000 0.349 107 F C 0.745 176.711 175.800 0.276 0.000 1.117 107 F CA -1.243 56.858 58.000 0.169 0.000 1.104 107 F CB 1.001 40.193 39.000 0.321 0.000 1.122 107 F HN 0.713 nan 8.300 nan 0.000 0.483 108 E N 2.227 122.482 120.200 0.091 0.000 2.390 108 E HA 0.335 4.685 4.350 -0.000 0.000 0.277 108 E C -0.946 175.379 176.600 -0.459 0.000 0.939 108 E CA -1.123 55.239 56.400 -0.063 0.000 0.769 108 E CB 2.552 32.304 29.700 0.086 0.000 1.251 108 E HN 0.251 nan 8.360 nan 0.000 0.450 109 M N 1.829 121.100 119.600 -0.548 0.000 2.239 109 M HA 0.356 4.836 4.480 -0.000 0.000 0.348 109 M C 0.388 176.517 176.300 -0.286 0.000 1.239 109 M CA 0.623 55.601 55.300 -0.536 0.000 1.114 109 M CB 0.302 32.658 32.600 -0.406 0.000 1.641 109 M HN 0.822 nan 8.290 nan 0.000 0.453 110 G N 3.401 112.043 108.800 -0.263 0.000 2.753 110 G HA2 0.704 4.664 3.960 -0.000 0.000 0.303 110 G HA3 0.704 4.664 3.960 -0.000 0.000 0.303 110 G C -1.673 173.146 174.900 -0.135 0.000 1.242 110 G CA -0.513 44.492 45.100 -0.158 0.000 0.810 110 G HN 0.646 nan 8.290 nan 0.000 0.515 111 Q N -0.920 118.823 119.800 -0.095 0.000 2.501 111 Q HA 0.729 5.068 4.340 -0.000 0.000 0.288 111 Q C -1.674 174.290 176.000 -0.060 0.000 1.051 111 Q CA -1.055 54.704 55.803 -0.073 0.000 0.788 111 Q CB 2.911 31.616 28.738 -0.055 0.000 1.469 111 Q HN 0.490 nan 8.270 nan 0.000 0.416 112 K N 0.866 121.238 120.400 -0.047 0.000 2.523 112 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 112 K C -1.583 175.000 176.600 -0.029 0.000 0.932 112 K CA -0.745 55.518 56.287 -0.039 0.000 0.812 112 K CB 1.969 34.444 32.500 -0.043 0.000 1.326 112 K HN 0.445 nan 8.250 nan 0.000 0.433 113 K N 1.720 122.105 120.400 -0.024 0.000 2.339 113 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 113 K C -0.192 176.398 176.600 -0.016 0.000 1.050 113 K CA -0.149 56.127 56.287 -0.019 0.000 0.956 113 K CB 1.352 33.843 32.500 -0.015 0.000 0.990 113 K HN 0.623 nan 8.250 nan 0.000 0.475 114 A N 4.737 127.548 122.820 -0.014 0.000 2.296 114 A HA 0.318 4.638 4.320 -0.000 0.000 0.264 114 A C -1.378 176.203 177.584 -0.006 0.000 1.097 114 A CA -1.139 50.892 52.037 -0.010 0.000 0.811 114 A CB -0.135 18.859 19.000 -0.009 0.000 1.072 114 A HN 0.575 nan 8.150 nan 0.000 0.495 115 P HA -0.152 nan 4.420 nan 0.000 0.218 115 P C 0.531 177.832 177.300 0.002 0.000 1.148 115 P CA 1.626 64.726 63.100 0.001 0.000 0.822 115 P CB 0.051 31.755 31.700 0.006 0.000 0.784 116 D N -2.342 118.060 120.400 0.003 0.000 2.336 116 D HA 0.040 4.680 4.640 -0.000 0.000 0.229 116 D C 1.336 177.637 176.300 0.000 0.000 1.061 116 D CA 0.791 54.793 54.000 0.004 0.000 0.875 116 D CB -0.316 40.489 40.800 0.007 0.000 0.904 116 D HN 0.235 nan 8.370 nan 0.000 0.525 117 G N 1.180 109.979 108.800 -0.003 0.000 2.284 117 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.230 117 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.230 117 G C 0.458 175.353 174.900 -0.007 0.000 1.021 117 G CA -0.244 44.853 45.100 -0.005 0.000 0.619 117 G HN 0.393 nan 8.290 nan 0.000 0.510 118 R N 0.269 120.764 120.500 -0.008 0.000 2.679 118 R HA 0.483 4.823 4.340 -0.000 0.000 0.268 118 R C 0.185 176.476 176.300 -0.014 0.000 1.044 118 R CA 0.157 56.250 56.100 -0.011 0.000 1.105 118 R CB 0.578 30.871 30.300 -0.013 0.000 0.989 118 R HN 0.335 nan 8.270 nan 0.000 0.447 119 I N 2.601 123.161 120.570 -0.016 0.000 2.321 119 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 119 I C -0.358 175.745 176.117 -0.022 0.000 0.998 119 I CA -0.627 60.661 61.300 -0.020 0.000 1.227 119 I CB 1.641 39.629 38.000 -0.020 0.000 1.368 119 I HN 0.199 nan 8.210 nan 0.000 0.466 120 V N 6.132 126.032 119.914 -0.024 0.000 2.459 120 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 120 V C 0.079 176.157 176.094 -0.026 0.000 1.029 120 V CA -0.773 61.515 62.300 -0.020 0.000 0.874 120 V CB 1.769 33.583 31.823 -0.016 0.000 0.985 120 V HN 0.660 nan 8.190 nan 0.000 0.438 121 E N 5.126 125.316 120.200 -0.018 0.000 2.229 121 E HA 0.637 4.987 4.350 -0.000 0.000 0.283 121 E C -1.067 175.514 176.600 -0.033 0.000 1.030 121 E CA -0.261 56.112 56.400 -0.045 0.000 0.836 121 E CB 1.079 30.757 29.700 -0.036 0.000 1.068 121 E HN 0.650 nan 8.360 nan 0.000 0.401 122 L N 0.279 121.419 121.223 -0.140 0.000 2.671 122 L HA 0.516 4.855 4.340 -0.000 0.000 0.259 122 L C -1.093 175.521 176.870 -0.427 0.000 1.021 122 L CA -1.148 53.591 54.840 -0.168 0.000 0.871 122 L CB 1.086 43.141 42.059 -0.006 0.000 1.472 122 L HN 0.132 nan 8.230 nan 0.000 0.410 123 V N 1.708 121.244 119.914 -0.630 0.000 2.637 123 V HA 0.340 4.460 4.120 -0.000 0.000 0.296 123 V C 0.196 176.012 176.094 -0.463 0.000 1.046 123 V CA 0.037 61.879 62.300 -0.765 0.000 1.066 123 V CB 0.961 32.205 31.823 -0.965 0.000 0.968 123 V HN 0.719 nan 8.190 nan 0.000 0.483 124 K N 3.226 123.382 120.400 -0.407 0.000 2.426 124 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 124 K C -1.102 175.379 176.600 -0.198 0.000 0.941 124 K CA -0.973 55.151 56.287 -0.272 0.000 0.808 124 K CB 2.295 34.691 32.500 -0.175 0.000 1.265 124 K HN 0.564 nan 8.250 nan 0.000 0.432 125 E N 1.403 121.517 120.200 -0.143 0.000 2.257 125 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 125 E C -0.762 175.862 176.600 0.040 0.000 1.049 125 E CA -0.294 56.140 56.400 0.057 0.000 0.876 125 E CB 0.877 30.617 29.700 0.067 0.000 1.035 125 E HN 0.127 nan 8.360 nan 0.000 0.419 126 V N 2.662 122.622 119.914 0.077 0.000 2.628 126 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 126 V C -0.241 175.865 176.094 0.021 0.000 1.045 126 V CA -0.704 61.615 62.300 0.031 0.000 0.905 126 V CB 2.211 34.053 31.823 0.031 0.000 0.997 126 V HN 0.623 nan 8.190 nan 0.000 0.436 127 S N 3.381 119.084 115.700 0.005 0.000 2.538 127 S HA 0.652 5.122 4.470 -0.000 0.000 0.288 127 S C -0.958 173.640 174.600 -0.002 0.000 1.108 127 S CA -0.943 57.254 58.200 -0.005 0.000 0.971 127 S CB 1.675 64.868 63.200 -0.011 0.000 1.041 127 S HN 0.667 nan 8.310 nan 0.000 0.483 128 K N 1.801 122.198 120.400 -0.004 0.000 2.443 128 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 128 K C -1.235 175.362 176.600 -0.005 0.000 0.933 128 K CA -0.655 55.642 56.287 0.016 0.000 0.792 128 K CB 1.970 34.495 32.500 0.042 0.000 1.185 128 K HN 0.702 nan 8.250 nan 0.000 0.425 129 S N 1.523 117.224 115.700 0.001 0.000 2.548 129 S HA 0.645 5.115 4.470 -0.000 0.000 0.276 129 S C -1.181 173.426 174.600 0.012 0.000 1.129 129 S CA -1.013 57.147 58.200 -0.067 0.000 0.931 129 S CB 0.747 63.902 63.200 -0.076 0.000 1.068 129 S HN 0.624 nan 8.310 nan 0.000 0.480 130 Y N -1.292 119.006 120.300 -0.004 0.000 2.609 130 Y HA 0.853 5.403 4.550 -0.001 0.000 0.342 130 Y C -3.416 172.482 175.900 -0.003 0.000 1.058 130 Y CA -3.041 55.058 58.100 -0.003 0.000 1.055 130 Y CB -0.501 37.958 38.460 -0.002 0.000 1.292 130 Y HN 0.429 nan 8.280 nan 0.000 0.476 131 P HA 0.047 nan 4.420 nan 0.000 0.261 131 P C 1.030 178.458 177.300 0.214 0.000 1.183 131 P CA 0.052 63.264 63.100 0.188 0.000 0.761 131 P CB 0.548 32.346 31.700 0.163 0.000 0.785 132 I N 1.757 122.362 120.570 0.057 0.000 2.248 132 I HA -0.259 3.910 4.170 -0.000 0.000 0.248 132 I C 1.834 178.018 176.117 0.112 0.000 1.107 132 I CA 1.738 63.066 61.300 0.047 0.000 1.373 132 I CB -1.251 36.752 38.000 0.005 0.000 1.055 132 I HN 0.328 nan 8.210 nan 0.000 0.418 133 S N 0.551 116.308 115.700 0.095 0.000 2.374 133 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 133 S C 1.534 176.185 174.600 0.086 0.000 1.037 133 S CA 1.266 59.511 58.200 0.075 0.000 1.024 133 S CB -0.524 62.709 63.200 0.055 0.000 0.861 133 S HN 0.566 nan 8.310 nan 0.000 0.456 134 E N 1.316 121.593 120.200 0.129 0.000 2.533 134 E HA 0.254 4.603 4.350 -0.000 0.000 0.201 134 E C 0.906 177.523 176.600 0.028 0.000 1.097 134 E CA 0.077 56.502 56.400 0.043 0.000 0.887 134 E CB -0.532 29.129 29.700 -0.065 0.000 0.855 134 E HN 0.553 nan 8.360 nan 0.000 0.540 135 G N 2.448 111.326 108.800 0.129 0.000 2.825 135 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 135 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 135 G C -1.711 173.301 174.900 0.186 0.000 1.362 135 G CA -0.482 44.684 45.100 0.111 0.000 0.975 135 G HN 0.004 nan 8.290 nan 0.000 0.594 136 P HA -0.095 nan 4.420 nan 0.000 0.234 136 P C 1.348 178.741 177.300 0.156 0.000 1.162 136 P CA 1.433 64.662 63.100 0.215 0.000 0.759 136 P CB -0.017 31.749 31.700 0.109 0.000 0.813 137 E N 1.759 121.997 120.200 0.063 0.000 2.049 137 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 137 E C 1.894 178.500 176.600 0.011 0.000 1.007 137 E CA 1.138 57.544 56.400 0.011 0.000 0.809 137 E CB -0.781 28.897 29.700 -0.037 0.000 0.749 137 E HN 0.202 nan 8.360 nan 0.000 0.450 138 R N 0.742 121.203 120.500 -0.065 0.000 2.152 138 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 138 R C 2.462 178.863 176.300 0.169 0.000 1.117 138 R CA 1.132 57.210 56.100 -0.037 0.000 0.981 138 R CB -0.367 29.744 30.300 -0.315 0.000 0.870 138 R HN 0.343 nan 8.270 nan 0.000 0.451 139 A N 1.767 124.774 122.820 0.312 0.000 1.872 139 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 139 A C 1.604 179.257 177.584 0.115 0.000 1.187 139 A CA 1.266 53.441 52.037 0.231 0.000 0.614 139 A CB -0.299 18.813 19.000 0.188 0.000 0.826 139 A HN 0.223 nan 8.150 nan 0.000 0.442 140 N N 0.132 118.889 118.700 0.095 0.000 2.309 140 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 140 N C 1.586 177.130 175.510 0.057 0.000 1.018 140 N CA 1.179 54.266 53.050 0.062 0.000 0.876 140 N CB -0.332 38.184 38.487 0.049 0.000 0.972 140 N HN 0.618 nan 8.380 nan 0.000 0.434 141 E N 1.232 121.466 120.200 0.057 0.000 2.152 141 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 141 E C 1.829 178.467 176.600 0.065 0.000 0.983 141 E CA 0.308 56.737 56.400 0.048 0.000 0.818 141 E CB 0.044 29.764 29.700 0.033 0.000 0.758 141 E HN 0.302 nan 8.360 nan 0.000 0.467 142 L N 0.663 121.933 121.223 0.078 0.000 1.976 142 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 142 L C 2.886 179.818 176.870 0.104 0.000 1.071 142 L CA 1.740 56.633 54.840 0.089 0.000 0.746 142 L CB -1.091 41.019 42.059 0.084 0.000 0.890 142 L HN 0.137 nan 8.230 nan 0.000 0.432 143 V N -0.994 118.968 119.914 0.080 0.000 2.343 143 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 143 V C 2.347 178.518 176.094 0.129 0.000 1.051 143 V CA 2.169 64.526 62.300 0.094 0.000 1.036 143 V CB -0.391 31.457 31.823 0.042 0.000 0.654 143 V HN 0.433 nan 8.190 nan 0.000 0.451 144 E N 0.805 121.056 120.200 0.086 0.000 2.077 144 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 144 E C 2.411 179.052 176.600 0.068 0.000 0.989 144 E CA 1.845 58.284 56.400 0.066 0.000 0.800 144 E CB -0.686 29.041 29.700 0.044 0.000 0.746 144 E HN 0.733 nan 8.360 nan 0.000 0.452 145 S N -1.315 114.432 115.700 0.079 0.000 2.359 145 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 145 S C 1.965 176.615 174.600 0.083 0.000 1.035 145 S CA 1.352 59.593 58.200 0.069 0.000 1.018 145 S CB -0.632 62.615 63.200 0.078 0.000 0.876 145 S HN 0.541 nan 8.310 nan 0.000 0.448 146 Y N 2.153 122.462 120.300 0.014 0.000 2.181 146 Y HA -0.069 4.482 4.550 0.000 0.000 0.288 146 Y C 2.354 178.252 175.900 -0.005 0.000 1.146 146 Y CA 1.937 60.047 58.100 0.016 0.000 1.164 146 Y CB -0.300 38.175 38.460 0.026 0.000 0.982 146 Y HN 0.228 nan 8.280 nan 0.000 0.515 147 R N 0.009 120.552 120.500 0.073 0.000 2.120 147 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 147 R C 2.151 178.400 176.300 -0.087 0.000 1.123 147 R CA 1.699 57.790 56.100 -0.015 0.000 0.975 147 R CB -0.224 30.107 30.300 0.052 0.000 0.866 147 R HN 0.292 nan 8.270 nan 0.000 0.446 148 K N 0.308 120.672 120.400 -0.060 0.000 2.228 148 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 148 K C 1.960 178.498 176.600 -0.102 0.000 1.051 148 K CA 0.726 56.974 56.287 -0.064 0.000 0.960 148 K CB 0.094 32.576 32.500 -0.031 0.000 0.743 148 K HN 0.112 nan 8.250 nan 0.000 0.458 149 A N 0.759 123.493 122.820 -0.144 0.000 2.139 149 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 149 A C 1.042 178.510 177.584 -0.193 0.000 1.159 149 A CA 1.409 53.346 52.037 -0.167 0.000 0.662 149 A CB -0.115 18.753 19.000 -0.220 0.000 0.796 149 A HN 0.202 nan 8.150 nan 0.000 0.463 150 S N -2.785 112.777 115.700 -0.229 0.000 2.565 150 S HA 0.408 4.877 4.470 -0.000 0.000 0.269 150 S C -0.220 174.263 174.600 -0.196 0.000 1.153 150 S CA -0.691 57.373 58.200 -0.228 0.000 0.835 150 S CB 0.836 63.836 63.200 -0.334 0.000 1.122 150 S HN 0.225 nan 8.310 nan 0.000 0.462 151 N N 1.251 119.845 118.700 -0.177 0.000 2.336 151 N HA 0.226 4.966 4.740 -0.000 0.000 0.189 151 N C -0.525 174.875 175.510 -0.183 0.000 1.113 151 N CA 0.493 53.456 53.050 -0.144 0.000 0.858 151 N CB 0.205 38.627 38.487 -0.108 0.000 0.970 151 N HN 0.484 nan 8.380 nan 0.000 0.471 152 K N -0.685 119.545 120.400 -0.284 0.000 2.340 152 K HA 0.557 4.877 4.320 -0.000 0.000 0.244 152 K C -0.280 176.099 176.600 -0.368 0.000 0.973 152 K CA -0.644 55.404 56.287 -0.399 0.000 0.828 152 K CB 1.967 34.018 32.500 -0.747 0.000 1.226 152 K HN -0.228 nan 8.250 nan 0.000 0.437 153 A N 1.606 124.283 122.820 -0.239 0.000 2.370 153 A HA 0.180 4.499 4.320 -0.000 0.000 0.238 153 A C -0.687 176.928 177.584 0.051 0.000 1.289 153 A CA 0.266 52.268 52.037 -0.059 0.000 0.885 153 A CB -0.559 18.491 19.000 0.082 0.000 0.961 153 A HN 0.635 nan 8.150 nan 0.000 0.499 154 Y N -5.320 114.912 120.300 -0.115 0.000 2.638 154 Y HA 0.732 5.281 4.550 -0.001 0.000 0.335 154 Y C -1.173 174.619 175.900 -0.181 0.000 1.155 154 Y CA -2.656 55.409 58.100 -0.057 0.000 1.046 154 Y CB 0.426 38.965 38.460 0.133 0.000 1.303 154 Y HN -0.093 nan 8.280 nan 0.000 0.460 155 F N 1.460 121.581 119.950 0.285 0.000 2.404 155 F HA 0.483 5.010 4.527 -0.000 0.000 0.339 155 F C 0.304 176.398 175.800 0.491 0.000 1.105 155 F CA -0.533 57.582 58.000 0.191 0.000 1.087 155 F CB 1.499 40.469 39.000 -0.049 0.000 1.143 155 F HN 0.454 nan 8.300 nan 0.000 0.491 156 E N 4.293 124.850 120.200 0.595 0.000 2.155 156 E HA 0.303 4.653 4.350 -0.000 0.000 0.264 156 E C -1.371 175.565 176.600 0.559 0.000 0.886 156 E CA -0.383 56.318 56.400 0.503 0.000 0.752 156 E CB 1.401 31.302 29.700 0.335 0.000 1.133 156 E HN 0.712 nan 8.360 nan 0.000 0.414 157 W N 2.076 123.394 121.300 0.030 0.000 2.871 157 W HA 0.569 5.228 4.660 -0.001 0.000 0.416 157 W C -1.387 175.090 176.519 -0.071 0.000 1.108 157 W CA -0.677 56.658 57.345 -0.016 0.000 1.179 157 W CB 0.293 29.746 29.460 -0.012 0.000 1.479 157 W HN 0.321 nan 8.180 nan 0.000 0.598 158 T N 0.367 114.561 114.554 -0.600 0.000 2.907 158 T HA 0.760 5.109 4.350 -0.000 0.000 0.292 158 T C -1.456 172.947 174.700 -0.495 0.000 1.043 158 T CA -0.706 61.024 62.100 -0.617 0.000 1.003 158 T CB 2.068 70.680 68.868 -0.427 0.000 1.084 158 T HN 0.991 nan 8.240 nan 0.000 0.483 159 I N 1.013 121.331 120.570 -0.420 0.000 2.571 159 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 159 I C -0.385 175.602 176.117 -0.216 0.000 1.115 159 I CA -0.736 60.435 61.300 -0.214 0.000 1.045 159 I CB 1.972 39.905 38.000 -0.111 0.000 1.238 159 I HN 0.817 nan 8.210 nan 0.000 0.424 160 E N 4.739 124.829 120.200 -0.182 0.000 2.437 160 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 160 E C 1.054 177.533 176.600 -0.201 0.000 1.030 160 E CA 0.564 56.850 56.400 -0.191 0.000 0.934 160 E CB 0.943 30.553 29.700 -0.150 0.000 0.943 160 E HN 0.738 nan 8.360 nan 0.000 0.444 161 A N 4.028 126.705 122.820 -0.238 0.000 1.892 161 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 161 A C 1.975 179.176 177.584 -0.637 0.000 1.188 161 A CA 2.227 54.018 52.037 -0.410 0.000 0.631 161 A CB -0.633 18.096 19.000 -0.451 0.000 0.822 161 A HN 0.793 nan 8.150 nan 0.000 0.447 162 R N -0.833 119.356 120.500 -0.518 0.000 2.193 162 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 162 R C 0.345 176.557 176.300 -0.145 0.000 1.110 162 R CA 1.638 57.555 56.100 -0.305 0.000 0.988 162 R CB -0.510 29.756 30.300 -0.057 0.000 0.871 162 R HN 0.330 nan 8.270 nan 0.000 0.458 163 D N 0.466 120.783 120.400 -0.138 0.000 2.350 163 D HA -0.003 4.637 4.640 -0.000 0.000 0.213 163 D C 1.519 177.789 176.300 -0.051 0.000 1.031 163 D CA 0.089 54.046 54.000 -0.071 0.000 0.861 163 D CB 0.221 40.987 40.800 -0.056 0.000 0.926 163 D HN 0.131 nan 8.370 nan 0.000 0.520 164 L N 1.418 122.599 121.223 -0.071 0.000 2.131 164 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 164 L C 2.057 178.918 176.870 -0.014 0.000 1.092 164 L CA 1.385 56.210 54.840 -0.026 0.000 0.759 164 L CB -0.556 41.495 42.059 -0.014 0.000 0.903 164 L HN -0.046 nan 8.230 nan 0.000 0.435 165 S N -1.580 114.113 115.700 -0.012 0.000 2.474 165 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 165 S C 1.799 176.395 174.600 -0.005 0.000 0.997 165 S CA 0.583 58.784 58.200 0.002 0.000 0.949 165 S CB -0.553 62.661 63.200 0.023 0.000 0.766 165 S HN 0.314 nan 8.310 nan 0.000 0.517 166 L N 0.889 122.106 121.223 -0.010 0.000 2.376 166 L HA 0.297 4.636 4.340 -0.000 0.000 0.219 166 L C 0.986 177.842 176.870 -0.024 0.000 1.133 166 L CA 0.657 55.487 54.840 -0.016 0.000 0.816 166 L CB -1.436 40.613 42.059 -0.017 0.000 0.933 166 L HN 0.391 nan 8.230 nan 0.000 0.449 167 L N -0.060 121.152 121.223 -0.019 0.000 2.456 167 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 167 L C 1.147 177.993 176.870 -0.040 0.000 1.189 167 L CA -0.170 54.651 54.840 -0.031 0.000 0.846 167 L CB 0.492 42.547 42.059 -0.008 0.000 1.111 167 L HN 0.110 nan 8.230 nan 0.000 0.475 168 G N 0.663 109.424 108.800 -0.065 0.000 2.606 168 G HA2 0.110 4.070 3.960 -0.000 0.000 0.252 168 G HA3 0.110 4.070 3.960 -0.000 0.000 0.252 168 G C 0.923 175.805 174.900 -0.029 0.000 1.206 168 G CA 0.089 45.152 45.100 -0.063 0.000 0.861 168 G HN 0.727 nan 8.290 nan 0.000 0.561 169 S N -0.214 115.480 115.700 -0.009 0.000 2.359 169 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 169 S C 1.899 176.607 174.600 0.180 0.000 1.039 169 S CA 2.234 60.474 58.200 0.067 0.000 1.042 169 S CB -0.632 62.619 63.200 0.085 0.000 0.915 169 S HN 0.687 nan 8.310 nan 0.000 0.439 170 H N -0.595 118.493 119.070 0.031 0.000 2.353 170 H HA -0.044 4.511 4.556 -0.000 0.000 0.300 170 H C 2.256 177.640 175.328 0.092 0.000 1.090 170 H CA 1.442 57.557 56.048 0.111 0.000 1.327 170 H CB -0.131 29.755 29.762 0.206 0.000 1.383 170 H HN 0.294 nan 8.280 nan 0.000 0.508 171 V N 0.912 120.831 119.914 0.009 0.000 2.358 171 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 171 V C 2.503 178.595 176.094 -0.004 0.000 1.047 171 V CA 1.688 63.850 62.300 -0.231 0.000 1.035 171 V CB -0.384 31.181 31.823 -0.430 0.000 0.658 171 V HN 0.238 nan 8.190 nan 0.000 0.452 172 R N 1.187 121.697 120.500 0.017 0.000 2.083 172 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 172 R C 2.155 178.482 176.300 0.045 0.000 1.137 172 R CA 1.804 57.919 56.100 0.024 0.000 0.951 172 R CB -0.526 29.770 30.300 -0.007 0.000 0.851 172 R HN 0.472 nan 8.270 nan 0.000 0.434 173 K N -0.603 119.833 120.400 0.059 0.000 2.148 173 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 173 K C 1.811 178.477 176.600 0.110 0.000 1.050 173 K CA 1.219 57.525 56.287 0.032 0.000 0.942 173 K CB -0.032 32.464 32.500 -0.006 0.000 0.724 173 K HN 0.265 nan 8.250 nan 0.000 0.446 174 A N 1.027 123.989 122.820 0.236 0.000 2.169 174 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 174 A C 0.756 178.703 177.584 0.604 0.000 1.153 174 A CA 0.424 52.715 52.037 0.425 0.000 0.756 174 A CB -0.056 19.247 19.000 0.506 0.000 0.813 174 A HN 0.090 nan 8.150 nan 0.000 0.471 175 T N 1.262 116.075 114.554 0.432 0.000 2.814 175 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 175 T C -0.530 174.418 174.700 0.414 0.000 0.956 175 T CA 0.315 62.625 62.100 0.350 0.000 1.123 175 T CB -0.041 68.970 68.868 0.239 0.000 0.902 175 T HN 0.430 nan 8.240 nan 0.000 0.528 176 Y N 0.484 120.867 120.300 0.139 0.000 2.581 176 Y HA 0.717 5.266 4.550 -0.001 0.000 0.345 176 Y C -0.262 175.476 175.900 -0.269 0.000 1.036 176 Y CA -1.496 56.562 58.100 -0.070 0.000 1.042 176 Y CB 1.125 39.280 38.460 -0.509 0.000 1.289 176 Y HN 0.435 nan 8.280 nan 0.000 0.471 177 Q N 0.607 120.090 119.800 -0.528 0.000 2.293 177 Q HA 0.746 5.086 4.340 -0.000 0.000 0.216 177 Q C -0.849 174.763 176.000 -0.647 0.000 1.003 177 Q CA -0.869 54.481 55.803 -0.756 0.000 0.995 177 Q CB 2.037 30.166 28.738 -1.016 0.000 1.172 177 Q HN 0.910 nan 8.270 nan 0.000 0.518 178 T N -1.870 112.496 114.554 -0.314 0.000 2.883 178 T HA 0.595 4.944 4.350 -0.000 0.000 0.301 178 T C -1.301 173.566 174.700 0.279 0.000 1.158 178 T CA -0.839 61.251 62.100 -0.016 0.000 1.007 178 T CB 0.758 69.585 68.868 -0.068 0.000 1.186 178 T HN 0.551 nan 8.240 nan 0.000 0.499 179 Y N 0.029 120.475 120.300 0.244 0.000 2.468 179 Y HA 0.891 5.440 4.550 -0.000 0.000 0.342 179 Y C -0.411 175.540 175.900 0.085 0.000 1.021 179 Y CA -1.705 56.494 58.100 0.165 0.000 1.079 179 Y CB 1.114 39.660 38.460 0.144 0.000 1.226 179 Y HN 1.004 nan 8.280 nan 0.000 0.460 180 A N 4.273 127.198 122.820 0.175 0.000 2.312 180 A HA 0.758 5.077 4.320 -0.000 0.000 0.328 180 A C -2.694 174.978 177.584 0.147 0.000 1.158 180 A CA -2.211 49.877 52.037 0.085 0.000 0.821 180 A CB 0.536 19.574 19.000 0.064 0.000 1.170 180 A HN 0.657 nan 8.150 nan 0.000 0.490 181 P HA 0.226 nan 4.420 nan 0.000 0.272 181 P C -0.729 176.637 177.300 0.110 0.000 1.230 181 P CA 0.033 63.209 63.100 0.127 0.000 0.788 181 P CB 0.670 32.432 31.700 0.102 0.000 0.949 182 I N 2.434 123.068 120.570 0.106 0.000 2.291 182 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 182 I C 1.672 177.853 176.117 0.108 0.000 1.064 182 I CA -0.226 61.138 61.300 0.107 0.000 1.269 182 I CB 0.259 38.321 38.000 0.103 0.000 1.418 182 I HN 0.191 nan 8.210 nan 0.000 0.485 183 L N 6.127 127.417 121.223 0.111 0.000 2.375 183 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 183 L C 0.851 177.778 176.870 0.095 0.000 1.108 183 L CA 0.129 55.021 54.840 0.087 0.000 0.830 183 L CB -0.368 41.733 42.059 0.070 0.000 0.959 183 L HN 0.493 nan 8.230 nan 0.000 0.457 184 Y N 2.738 123.054 120.300 0.025 0.000 2.578 184 Y HA 0.056 4.606 4.550 -0.001 0.000 0.339 184 Y C 0.057 175.976 175.900 0.031 0.000 1.231 184 Y CA -0.144 57.970 58.100 0.024 0.000 1.461 184 Y CB 0.396 38.870 38.460 0.024 0.000 1.323 184 Y HN 0.080 nan 8.280 nan 0.000 0.590 185 E N 4.569 124.343 120.200 -0.710 0.000 2.292 185 E HA 0.319 4.668 4.350 -0.000 0.000 0.272 185 E C -1.245 175.028 176.600 -0.545 0.000 0.881 185 E CA -1.171 54.975 56.400 -0.423 0.000 0.754 185 E CB 1.454 31.028 29.700 -0.211 0.000 1.201 185 E HN 0.600 nan 8.360 nan 0.000 0.425 186 N N 1.416 120.005 118.700 -0.185 0.000 2.518 186 N HA 0.243 4.983 4.740 -0.000 0.000 0.284 186 N C -0.768 174.797 175.510 0.092 0.000 1.230 186 N CA -0.418 52.626 53.050 -0.010 0.000 0.941 186 N CB 1.078 39.676 38.487 0.186 0.000 1.219 186 N HN 0.575 nan 8.380 nan 0.000 0.560 187 D N -1.295 119.200 120.400 0.159 0.000 2.891 187 D HA 0.037 4.677 4.640 -0.000 0.000 0.332 187 D C 0.657 177.188 176.300 0.386 0.000 1.369 187 D CA -0.186 53.949 54.000 0.225 0.000 0.827 187 D CB -0.271 40.547 40.800 0.030 0.000 1.141 187 D HN 0.515 nan 8.370 nan 0.000 0.464 188 H N 0.321 119.572 119.070 0.301 0.000 2.353 188 H HA -0.071 4.485 4.556 -0.001 0.000 0.300 188 H C 1.251 176.721 175.328 0.236 0.000 1.090 188 H CA 1.446 57.625 56.048 0.219 0.000 1.327 188 H CB -0.206 29.620 29.762 0.106 0.000 1.383 188 H HN 0.185 nan 8.280 nan 0.000 0.508 189 F N -0.512 119.562 119.950 0.206 0.000 2.134 189 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 189 F C 2.222 178.064 175.800 0.070 0.000 1.097 189 F CA 1.595 59.678 58.000 0.139 0.000 1.264 189 F CB -0.594 38.591 39.000 0.309 0.000 1.001 189 F HN 0.271 nan 8.300 nan 0.000 0.479 190 F N 1.231 121.346 119.950 0.274 0.000 2.075 190 F HA -0.236 4.292 4.527 0.001 0.000 0.297 190 F C 2.241 178.034 175.800 -0.011 0.000 1.113 190 F CA 2.079 60.193 58.000 0.190 0.000 1.218 190 F CB -0.764 38.404 39.000 0.280 0.000 0.984 190 F HN -0.117 nan 8.300 nan 0.000 0.472 191 D N -0.951 119.626 120.400 0.296 0.000 2.218 191 D HA -0.229 4.411 4.640 -0.000 0.000 0.204 191 D C 1.865 178.061 176.300 -0.174 0.000 0.976 191 D CA 1.264 55.322 54.000 0.096 0.000 0.853 191 D CB -0.609 40.329 40.800 0.231 0.000 0.939 191 D HN 0.462 nan 8.370 nan 0.000 0.481 192 Y N 0.501 120.536 120.300 -0.442 0.000 2.395 192 Y HA 0.026 4.576 4.550 -0.001 0.000 0.293 192 Y C 2.262 177.836 175.900 -0.544 0.000 1.123 192 Y CA 0.829 58.620 58.100 -0.515 0.000 1.227 192 Y CB 0.031 38.084 38.460 -0.679 0.000 1.012 192 Y HN -0.148 nan 8.280 nan 0.000 0.552 193 M N -0.918 118.363 119.600 -0.531 0.000 2.288 193 M HA -0.173 4.307 4.480 -0.000 0.000 0.266 193 M C 2.050 177.578 176.300 -1.286 0.000 1.072 193 M CA 1.396 56.109 55.300 -0.977 0.000 1.132 193 M CB -0.167 31.586 32.600 -1.412 0.000 1.386 193 M HN 0.163 nan 8.290 nan 0.000 0.432 194 Q N 1.172 120.313 119.800 -1.099 0.000 2.167 194 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 194 Q C 0.490 176.322 176.000 -0.280 0.000 0.970 194 Q CA 1.324 56.850 55.803 -0.462 0.000 0.855 194 Q CB 0.069 28.692 28.738 -0.190 0.000 0.911 194 Q HN 0.246 nan 8.270 nan 0.000 0.438 195 K N 0.342 120.529 120.400 -0.354 0.000 3.216 195 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 195 K C -0.670 175.723 176.600 -0.345 0.000 1.246 195 K CA 0.516 56.607 56.287 -0.327 0.000 1.227 195 K CB -0.056 32.188 32.500 -0.427 0.000 1.487 195 K HN 0.166 nan 8.250 nan 0.000 0.341 196 S N 0.260 115.813 115.700 -0.246 0.000 4.066 196 S HA 0.003 4.472 4.470 -0.000 0.000 0.088 196 S C -0.842 173.695 174.600 -0.104 0.000 0.858 196 S CA -1.053 57.038 58.200 -0.181 0.000 0.838 196 S CB -0.241 62.837 63.200 -0.203 0.000 0.964 196 S HN 0.345 nan 8.310 nan 0.000 0.735 197 K N -0.013 120.350 120.400 -0.062 0.000 7.082 197 K HA -0.145 4.174 4.320 -0.000 0.000 0.594 197 K C -1.732 174.935 176.600 0.112 0.000 2.575 197 K CA 0.508 56.803 56.287 0.012 0.000 2.012 197 K CB -1.315 31.191 32.500 0.010 0.000 2.349 197 K HN 0.640 nan 8.250 nan 0.000 0.193 198 F N 1.722 121.593 119.950 -0.132 0.000 4.230 198 F HA 0.303 4.829 4.527 -0.000 0.000 0.329 198 F C 0.023 175.720 175.800 -0.171 0.000 1.192 198 F CA 0.129 58.001 58.000 -0.213 0.000 0.892 198 F CB -0.039 38.775 39.000 -0.309 0.000 1.833 198 F HN 0.756 nan 8.300 nan 0.000 0.507 199 H N 2.367 121.110 119.070 -0.543 0.000 3.463 199 H HA 0.258 4.814 4.556 0.000 0.000 0.183 199 H C -0.899 174.298 175.328 -0.218 0.000 0.663 199 H CA 1.401 57.147 56.048 -0.502 0.000 1.348 199 H CB -0.790 28.712 29.762 -0.434 0.000 1.500 199 H HN 0.328 nan 8.280 nan 0.000 0.566 200 L N 1.260 122.429 121.223 -0.089 0.000 2.830 200 L HA 0.374 4.714 4.340 -0.000 0.000 0.259 200 L C -0.750 176.093 176.870 -0.045 0.000 0.943 200 L CA -0.454 54.368 54.840 -0.030 0.000 0.997 200 L CB 1.459 43.505 42.059 -0.022 0.000 1.427 200 L HN 0.349 nan 8.230 nan 0.000 0.456 201 T N 3.648 118.196 114.554 -0.009 0.000 0.544 201 T HA -0.078 4.271 4.350 -0.000 0.000 0.774 201 T C 1.029 175.728 174.700 -0.002 0.000 0.992 201 T CA 0.271 62.368 62.100 -0.005 0.000 4.075 201 T CB -0.866 67.997 68.868 -0.008 0.000 2.302 201 T HN 0.981 nan 8.240 nan 0.000 0.398 202 I N 1.050 121.632 120.570 0.020 0.000 4.780 202 I HA -0.244 3.926 4.170 -0.000 0.000 0.059 202 I C 1.621 177.762 176.117 0.041 0.000 0.648 202 I CA 1.910 63.233 61.300 0.037 0.000 0.677 202 I CB -0.553 37.464 38.000 0.028 0.000 0.606 202 I HN 1.036 nan 8.210 nan 0.000 0.263 203 E N 1.286 121.505 120.200 0.032 0.000 1.429 203 E HA -0.184 4.166 4.350 -0.000 0.000 0.370 203 E C -0.143 176.515 176.600 0.097 0.000 0.536 203 E CA 0.939 57.362 56.400 0.038 0.000 1.382 203 E CB -0.310 29.410 29.700 0.032 0.000 0.328 203 E HN 0.663 nan 8.360 nan 0.000 0.376 204 G N 3.590 112.463 108.800 0.121 0.000 3.086 204 G HA2 0.475 4.434 3.960 -0.000 0.000 0.282 204 G HA3 0.475 4.434 3.960 -0.000 0.000 0.282 204 G C -2.375 172.655 174.900 0.216 0.000 1.343 204 G CA -0.385 44.857 45.100 0.237 0.000 0.895 204 G HN 0.371 nan 8.290 nan 0.000 0.557 205 P HA 0.018 nan 4.420 nan 0.000 0.220 205 P C 1.415 178.658 177.300 -0.095 0.000 1.148 205 P CA 1.050 64.282 63.100 0.220 0.000 0.803 205 P CB 0.252 32.108 31.700 0.259 0.000 0.782 206 K N -0.665 119.706 120.400 -0.050 0.000 2.057 206 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 206 K C 1.931 178.499 176.600 -0.054 0.000 1.050 206 K CA 1.014 57.260 56.287 -0.069 0.000 0.935 206 K CB -1.500 30.987 32.500 -0.021 0.000 0.715 206 K HN -0.021 nan 8.250 nan 0.000 0.439 207 V N 1.068 120.887 119.914 -0.158 0.000 2.343 207 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 207 V C 2.091 178.179 176.094 -0.010 0.000 1.051 207 V CA 1.531 63.617 62.300 -0.356 0.000 1.036 207 V CB -0.485 31.095 31.823 -0.404 0.000 0.654 207 V HN 0.207 nan 8.190 nan 0.000 0.451 208 L N 1.074 122.364 121.223 0.112 0.000 2.005 208 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 208 L C 2.497 179.535 176.870 0.280 0.000 1.072 208 L CA 2.324 57.306 54.840 0.236 0.000 0.744 208 L CB -1.223 41.063 42.059 0.378 0.000 0.895 208 L HN 0.200 nan 8.230 nan 0.000 0.433 209 A N -1.263 121.696 122.820 0.231 0.000 1.948 209 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 209 A C 2.332 179.998 177.584 0.137 0.000 1.177 209 A CA 2.142 54.275 52.037 0.159 0.000 0.636 209 A CB -1.312 17.543 19.000 -0.242 0.000 0.815 209 A HN 0.675 nan 8.150 nan 0.000 0.449 210 Y N 0.385 120.703 120.300 0.030 0.000 2.114 210 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 210 Y C 2.028 177.906 175.900 -0.037 0.000 1.143 210 Y CA 1.994 60.111 58.100 0.028 0.000 1.135 210 Y CB -0.297 38.313 38.460 0.251 0.000 0.980 210 Y HN 0.220 nan 8.280 nan 0.000 0.499 211 L N -0.564 120.746 121.223 0.145 0.000 2.083 211 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 211 L C 2.477 179.282 176.870 -0.109 0.000 1.083 211 L CA 1.121 55.970 54.840 0.015 0.000 0.752 211 L CB -0.642 41.556 42.059 0.231 0.000 0.899 211 L HN 0.309 nan 8.230 nan 0.000 0.433 212 L N -0.364 120.843 121.223 -0.027 0.000 2.083 212 L HA -0.135 4.204 4.340 -0.000 0.000 0.209 212 L C 2.605 179.429 176.870 -0.077 0.000 1.083 212 L CA 1.264 56.107 54.840 0.005 0.000 0.752 212 L CB -0.816 41.138 42.059 -0.176 0.000 0.899 212 L HN 0.308 nan 8.230 nan 0.000 0.433 213 G N -0.160 108.330 108.800 -0.518 0.000 2.418 213 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 213 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 213 G C 1.586 176.057 174.900 -0.715 0.000 1.158 213 G CA 0.552 44.979 45.100 -1.122 0.000 0.771 213 G HN 0.251 nan 8.290 nan 0.000 0.545 214 L N -0.134 120.668 121.223 -0.702 0.000 2.083 214 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 214 L C 2.710 179.219 176.870 -0.601 0.000 1.083 214 L CA 1.404 55.777 54.840 -0.779 0.000 0.752 214 L CB -0.418 40.921 42.059 -1.201 0.000 0.899 214 L HN 0.620 nan 8.230 nan 0.000 0.433 215 W N 1.203 122.195 121.300 -0.513 0.000 2.332 215 W HA -0.247 4.413 4.660 -0.001 0.000 0.321 215 W C 2.091 178.602 176.519 -0.014 0.000 1.219 215 W CA 1.245 58.515 57.345 -0.125 0.000 1.277 215 W CB -0.362 29.105 29.460 0.011 0.000 1.161 215 W HN 0.016 nan 8.180 nan 0.000 0.476 216 I N 2.251 122.276 120.570 -0.908 0.000 2.208 216 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 216 I C 2.921 178.761 176.117 -0.462 0.000 1.097 216 I CA 1.906 62.686 61.300 -0.867 0.000 1.363 216 I CB -2.144 35.709 38.000 -0.244 0.000 1.051 216 I HN 0.143 nan 8.210 nan 0.000 0.413 217 G N -0.181 108.405 108.800 -0.357 0.000 2.476 217 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 217 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 217 G C 1.074 175.869 174.900 -0.175 0.000 1.164 217 G CA 1.379 46.330 45.100 -0.248 0.000 0.768 217 G HN 0.397 nan 8.290 nan 0.000 0.560 218 D N -1.383 118.933 120.400 -0.139 0.000 3.048 218 D HA 0.150 4.790 4.640 -0.000 0.000 0.290 218 D C 0.799 177.155 176.300 0.093 0.000 1.667 218 D CA 0.294 54.275 54.000 -0.031 0.000 0.835 218 D CB -0.153 40.645 40.800 -0.004 0.000 1.438 218 D HN 0.268 nan 8.370 nan 0.000 0.463 219 G N 0.242 109.124 108.800 0.137 0.000 2.535 219 G HA2 0.488 4.448 3.960 -0.000 0.000 0.303 219 G HA3 0.488 4.448 3.960 -0.000 0.000 0.303 219 G C -0.091 175.043 174.900 0.390 0.000 1.237 219 G CA -0.404 44.945 45.100 0.415 0.000 0.986 219 G HN 0.036 nan 8.290 nan 0.000 0.494 220 L N 0.443 121.944 121.223 0.463 0.000 2.326 220 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 220 L C 1.262 178.549 176.870 0.695 0.000 1.092 220 L CA -0.087 54.989 54.840 0.392 0.000 0.810 220 L CB 1.174 43.346 42.059 0.189 0.000 1.153 220 L HN 0.465 nan 8.230 nan 0.000 0.439 221 S N 1.022 117.085 115.700 0.605 0.000 2.701 221 S HA -0.030 4.439 4.470 -0.000 0.000 0.220 221 S C 0.639 175.649 174.600 0.683 0.000 0.954 221 S CA 0.164 58.831 58.200 0.779 0.000 0.936 221 S CB -0.332 63.180 63.200 0.520 0.000 0.777 221 S HN 0.772 nan 8.310 nan 0.000 0.518 222 D N 0.818 121.396 120.400 0.297 0.000 2.539 222 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 222 D C 0.277 175.989 176.300 -0.980 0.000 1.256 222 D CA -0.373 53.509 54.000 -0.197 0.000 0.810 222 D CB 0.276 41.030 40.800 -0.077 0.000 1.090 222 D HN 0.473 nan 8.370 nan 0.000 0.519 223 R N -1.480 118.395 120.500 -1.041 0.000 2.687 223 R HA 0.639 4.979 4.340 -0.000 0.000 0.265 223 R C -1.355 174.516 176.300 -0.715 0.000 1.048 223 R CA -0.865 54.547 56.100 -1.146 0.000 0.884 223 R CB 0.509 30.495 30.300 -0.523 0.000 1.258 223 R HN -0.136 nan 8.270 nan 0.000 0.469 224 A N 1.556 124.082 122.820 -0.492 0.000 3.052 224 A HA 0.328 4.648 4.320 -0.000 0.000 0.266 224 A C -0.603 176.895 177.584 -0.144 0.000 1.855 224 A CA 0.263 52.290 52.037 -0.016 0.000 1.473 224 A CB -0.666 18.354 19.000 0.033 0.000 1.038 224 A HN 0.556 nan 8.150 nan 0.000 0.619 225 T N 1.634 116.140 114.554 -0.080 0.000 2.971 225 T HA 0.626 4.976 4.350 -0.000 0.000 0.304 225 T C -0.772 173.901 174.700 -0.045 0.000 1.038 225 T CA -0.289 61.659 62.100 -0.253 0.000 1.007 225 T CB 0.991 69.719 68.868 -0.233 0.000 1.055 225 T HN 0.554 nan 8.240 nan 0.000 0.451 226 F N -0.503 119.473 119.950 0.042 0.000 2.650 226 F HA 0.878 5.404 4.527 -0.000 0.000 0.320 226 F C 0.156 175.978 175.800 0.035 0.000 1.091 226 F CA -1.486 56.559 58.000 0.074 0.000 0.962 226 F CB 0.835 39.900 39.000 0.108 0.000 1.363 226 F HN 0.462 nan 8.300 nan 0.000 0.482 227 S N -0.031 115.859 115.700 0.316 0.000 2.601 227 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 227 S C -0.331 174.428 174.600 0.266 0.000 1.305 227 S CA 0.045 58.367 58.200 0.204 0.000 1.022 227 S CB 1.355 64.635 63.200 0.134 0.000 0.940 227 S HN 0.717 nan 8.310 nan 0.000 0.525 228 V N 2.063 122.097 119.914 0.200 0.000 4.290 228 V HA 0.165 4.285 4.120 -0.000 0.000 0.159 228 V C 1.320 177.497 176.094 0.140 0.000 1.350 228 V CA 0.616 63.039 62.300 0.204 0.000 1.154 228 V CB -1.160 30.843 31.823 0.300 0.000 1.236 228 V HN 1.040 nan 8.190 nan 0.000 0.608 229 D N 1.049 121.531 120.400 0.138 0.000 4.583 229 D HA -0.303 4.337 4.640 -0.000 0.000 0.265 229 D C 1.218 177.551 176.300 0.056 0.000 0.609 229 D CA 3.162 57.214 54.000 0.087 0.000 1.649 229 D CB -0.968 39.872 40.800 0.067 0.000 0.984 229 D HN 0.740 nan 8.370 nan 0.000 0.385 230 S N -1.851 113.881 115.700 0.052 0.000 4.703 230 S HA 0.395 4.865 4.470 -0.000 0.000 0.171 230 S C 1.042 175.666 174.600 0.040 0.000 1.296 230 S CA 1.024 59.245 58.200 0.036 0.000 1.062 230 S CB 1.846 65.060 63.200 0.023 0.000 2.076 230 S HN 0.747 nan 8.310 nan 0.000 0.699 231 R N 1.550 122.072 120.500 0.036 0.000 1.207 231 R HA -0.298 4.042 4.340 -0.000 0.000 0.017 231 R C -0.105 176.216 176.300 0.035 0.000 0.961 231 R CA 2.997 59.120 56.100 0.038 0.000 1.977 231 R CB -2.528 27.798 30.300 0.043 0.000 0.138 231 R HN 0.704 nan 8.270 nan 0.000 0.729 232 D N -0.417 120.004 120.400 0.036 0.000 2.433 232 D HA 0.226 4.866 4.640 -0.000 0.000 0.211 232 D C 0.752 177.064 176.300 0.020 0.000 1.114 232 D CA 0.625 54.644 54.000 0.031 0.000 0.837 232 D CB 0.607 41.430 40.800 0.039 0.000 0.984 232 D HN 0.588 nan 8.370 nan 0.000 0.505 233 T N 0.135 114.701 114.554 0.020 0.000 12.124 233 T HA -0.389 3.961 4.350 -0.000 0.000 0.419 233 T C 1.723 176.420 174.700 -0.005 0.000 1.441 233 T CA 3.295 65.397 62.100 0.004 0.000 2.392 233 T CB -1.900 66.964 68.868 -0.007 0.000 2.864 233 T HN 0.470 nan 8.240 nan 0.000 0.867 234 S N 2.336 118.027 115.700 -0.015 0.000 2.461 234 S HA -0.112 4.358 4.470 -0.000 0.000 0.246 234 S C 1.694 176.278 174.600 -0.026 0.000 1.007 234 S CA 1.523 59.702 58.200 -0.035 0.000 0.976 234 S CB -0.503 62.665 63.200 -0.053 0.000 0.763 234 S HN 0.409 nan 8.310 nan 0.000 0.508 235 L N 1.489 122.719 121.223 0.011 0.000 1.989 235 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 235 L C 2.587 179.499 176.870 0.071 0.000 1.071 235 L CA 1.837 56.707 54.840 0.049 0.000 0.749 235 L CB -0.890 41.221 42.059 0.087 0.000 0.890 235 L HN 0.321 nan 8.230 nan 0.000 0.431 236 M N -0.619 119.030 119.600 0.082 0.000 2.103 236 M HA -0.308 4.171 4.480 -0.000 0.000 0.255 236 M C 1.975 178.327 176.300 0.087 0.000 1.074 236 M CA 2.441 57.809 55.300 0.113 0.000 1.090 236 M CB -0.689 31.874 32.600 -0.062 0.000 1.325 236 M HN 0.416 nan 8.290 nan 0.000 0.403 237 E N 0.359 120.560 120.200 0.001 0.000 2.160 237 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 237 E C 1.815 178.408 176.600 -0.012 0.000 0.991 237 E CA 1.617 58.012 56.400 -0.007 0.000 0.810 237 E CB -0.670 29.006 29.700 -0.041 0.000 0.742 237 E HN 0.540 nan 8.360 nan 0.000 0.466 238 R N 1.169 121.633 120.500 -0.061 0.000 2.119 238 R HA -0.035 4.305 4.340 -0.000 0.000 0.222 238 R C 2.267 178.507 176.300 -0.099 0.000 1.088 238 R CA 1.179 57.154 56.100 -0.209 0.000 0.984 238 R CB -0.180 29.881 30.300 -0.398 0.000 0.884 238 R HN 0.308 nan 8.270 nan 0.000 0.447 239 V N -1.193 118.790 119.914 0.115 0.000 2.427 239 V HA -0.121 3.998 4.120 -0.000 0.000 0.248 239 V C 1.742 177.987 176.094 0.252 0.000 1.051 239 V CA 2.201 64.661 62.300 0.266 0.000 1.048 239 V CB -0.830 31.225 31.823 0.387 0.000 0.666 239 V HN 0.241 nan 8.190 nan 0.000 0.456 240 T N 0.380 115.074 114.554 0.234 0.000 2.777 240 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 240 T C 1.839 176.641 174.700 0.170 0.000 1.040 240 T CA 1.866 64.091 62.100 0.209 0.000 1.141 240 T CB -0.303 68.696 68.868 0.218 0.000 0.868 240 T HN 0.790 nan 8.240 nan 0.000 0.444 241 E N -0.324 119.961 120.200 0.141 0.000 2.106 241 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 241 E C 1.738 178.514 176.600 0.293 0.000 0.984 241 E CA 1.006 57.499 56.400 0.155 0.000 0.806 241 E CB -0.090 29.661 29.700 0.084 0.000 0.750 241 E HN 0.472 nan 8.360 nan 0.000 0.458 242 Y N 0.262 120.600 120.300 0.064 0.000 2.243 242 Y HA 0.062 4.611 4.550 -0.000 0.000 0.293 242 Y C 2.384 178.348 175.900 0.105 0.000 1.124 242 Y CA 0.673 58.817 58.100 0.074 0.000 1.159 242 Y CB -0.995 37.518 38.460 0.088 0.000 1.008 242 Y HN 0.150 nan 8.280 nan 0.000 0.527 243 A N 0.026 123.019 122.820 0.289 0.000 1.883 243 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 243 A C 2.246 179.914 177.584 0.140 0.000 1.186 243 A CA 1.952 54.103 52.037 0.190 0.000 0.624 243 A CB -0.878 18.213 19.000 0.152 0.000 0.822 243 A HN 0.503 nan 8.150 nan 0.000 0.444 244 E N 0.012 120.297 120.200 0.142 0.000 2.097 244 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 244 E C 1.872 178.527 176.600 0.092 0.000 1.000 244 E CA 1.676 58.141 56.400 0.109 0.000 0.804 244 E CB -0.145 29.620 29.700 0.107 0.000 0.740 244 E HN 0.628 nan 8.360 nan 0.000 0.454 245 K N -0.217 120.243 120.400 0.100 0.000 2.280 245 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 245 K C 1.476 178.105 176.600 0.049 0.000 1.047 245 K CA 0.731 57.052 56.287 0.057 0.000 0.942 245 K CB 0.045 32.554 32.500 0.014 0.000 0.739 245 K HN 0.260 nan 8.250 nan 0.000 0.457 246 L N 0.217 121.479 121.223 0.066 0.000 2.818 246 L HA 0.135 4.474 4.340 -0.000 0.000 0.243 246 L C 0.198 177.106 176.870 0.064 0.000 1.185 246 L CA -0.164 54.715 54.840 0.066 0.000 0.988 246 L CB -0.433 41.672 42.059 0.078 0.000 1.292 246 L HN 0.301 nan 8.230 nan 0.000 0.519 247 N N -0.281 118.457 118.700 0.063 0.000 2.713 247 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 247 N C 0.301 175.848 175.510 0.062 0.000 1.117 247 N CA 0.061 53.145 53.050 0.057 0.000 0.770 247 N CB -0.410 38.104 38.487 0.046 0.000 1.137 247 N HN 0.306 nan 8.380 nan 0.000 0.566 248 L N -0.748 120.518 121.223 0.072 0.000 2.946 248 L HA 0.587 4.927 4.340 -0.000 0.000 0.189 248 L C 0.350 177.268 176.870 0.081 0.000 1.249 248 L CA -0.674 54.210 54.840 0.072 0.000 1.098 248 L CB 0.815 42.912 42.059 0.064 0.000 2.064 248 L HN 0.081 nan 8.230 nan 0.000 0.522 249 C N 0.187 119.533 119.300 0.077 0.000 2.931 249 C HA 0.598 5.057 4.460 -0.000 0.000 0.370 249 C C -0.209 174.793 174.990 0.020 0.000 1.071 249 C CA -1.178 57.895 59.018 0.092 0.000 1.266 249 C CB 0.931 28.768 27.740 0.162 0.000 1.691 249 C HN 0.718 nan 8.230 nan 0.000 0.511 250 A N 2.124 124.932 122.820 -0.021 0.000 2.366 250 A HA 0.601 4.921 4.320 -0.000 0.000 0.322 250 A C -0.196 177.218 177.584 -0.284 0.000 1.397 250 A CA -0.073 51.824 52.037 -0.235 0.000 0.984 250 A CB 0.200 19.040 19.000 -0.266 0.000 1.149 250 A HN 0.876 nan 8.150 nan 0.000 0.540 251 E N 2.907 122.952 120.200 -0.259 0.000 2.167 251 E HA 0.412 4.762 4.350 -0.000 0.000 0.284 251 E C -1.464 174.980 176.600 -0.260 0.000 1.016 251 E CA -0.302 56.050 56.400 -0.081 0.000 0.817 251 E CB 0.441 30.269 29.700 0.214 0.000 1.080 251 E HN 0.611 nan 8.360 nan 0.000 0.397 252 Y N 3.601 123.907 120.300 0.009 0.000 2.323 252 Y HA 0.329 4.878 4.550 -0.001 0.000 0.331 252 Y C 0.706 176.609 175.900 0.004 0.000 1.092 252 Y CA -0.417 57.680 58.100 -0.006 0.000 1.150 252 Y CB 1.349 39.813 38.460 0.006 0.000 1.200 252 Y HN 0.412 nan 8.280 nan 0.000 0.472 253 K N 0.341 120.815 120.400 0.123 0.000 2.209 253 K HA 0.228 4.548 4.320 -0.000 0.000 0.252 253 K C -1.110 175.533 176.600 0.073 0.000 1.062 253 K CA -1.077 55.257 56.287 0.078 0.000 1.003 253 K CB 0.648 33.169 32.500 0.035 0.000 1.495 253 K HN 0.473 nan 8.250 nan 0.000 0.641 254 D N 1.284 121.712 120.400 0.048 0.000 2.453 254 D HA 0.118 4.758 4.640 -0.000 0.000 0.223 254 D C -0.253 176.070 176.300 0.038 0.000 1.183 254 D CA 0.329 54.353 54.000 0.040 0.000 0.933 254 D CB 0.021 40.839 40.800 0.029 0.000 1.038 254 D HN 0.429 nan 8.370 nan 0.000 0.513 255 R N 1.941 122.469 120.500 0.046 0.000 3.673 255 R HA -0.321 4.019 4.340 -0.000 0.000 0.551 255 R C -0.460 175.864 176.300 0.041 0.000 0.241 255 R CA 1.445 57.572 56.100 0.044 0.000 1.708 255 R CB -0.184 30.136 30.300 0.033 0.000 0.969 255 R HN 0.539 nan 8.270 nan 0.000 0.581 256 K N 0.534 120.957 120.400 0.039 0.000 3.409 256 K HA 0.152 4.472 4.320 -0.000 0.000 0.132 256 K C -1.909 174.713 176.600 0.037 0.000 1.237 256 K CA 0.667 56.976 56.287 0.037 0.000 0.781 256 K CB -0.081 32.444 32.500 0.042 0.000 0.918 256 K HN 0.575 nan 8.250 nan 0.000 0.375 257 E N 0.311 120.529 120.200 0.031 0.000 2.790 257 E HA 0.065 4.415 4.350 -0.000 0.000 0.298 257 E C -2.860 173.754 176.600 0.023 0.000 1.166 257 E CA -1.245 55.170 56.400 0.026 0.000 0.924 257 E CB 0.882 30.600 29.700 0.029 0.000 1.144 257 E HN -0.083 nan 8.360 nan 0.000 0.455 258 P HA -0.112 nan 4.420 nan 0.000 0.235 258 P C -0.662 176.648 177.300 0.017 0.000 1.080 258 P CA 0.811 63.920 63.100 0.015 0.000 1.096 258 P CB 0.035 31.741 31.700 0.012 0.000 1.085 259 Q N 1.356 121.167 119.800 0.019 0.000 2.411 259 Q HA -0.185 4.154 4.340 -0.000 0.000 0.305 259 Q C 0.692 176.705 176.000 0.022 0.000 1.273 259 Q CA 1.327 57.142 55.803 0.020 0.000 0.895 259 Q CB -1.391 27.357 28.738 0.016 0.000 1.198 259 Q HN 0.472 nan 8.270 nan 0.000 0.470 260 V N -6.593 113.337 119.914 0.027 0.000 3.264 260 V HA 0.682 4.802 4.120 -0.000 0.000 0.262 260 V C 0.416 176.534 176.094 0.040 0.000 1.616 260 V CA 0.496 62.814 62.300 0.030 0.000 1.033 260 V CB 0.765 32.603 31.823 0.025 0.000 0.865 260 V HN 0.359 nan 8.190 nan 0.000 0.420 261 A N 0.117 122.964 122.820 0.045 0.000 2.479 261 A HA 0.923 5.242 4.320 -0.000 0.000 0.296 261 A C -0.642 176.982 177.584 0.067 0.000 1.121 261 A CA -0.656 51.417 52.037 0.061 0.000 0.743 261 A CB 2.471 21.505 19.000 0.058 0.000 1.323 261 A HN 0.277 nan 8.150 nan 0.000 0.415 262 K N -0.846 119.608 120.400 0.089 0.000 2.197 262 K HA 0.751 5.071 4.320 -0.000 0.000 0.247 262 K C -1.091 175.550 176.600 0.067 0.000 1.077 262 K CA -0.552 55.788 56.287 0.089 0.000 0.882 262 K CB 2.156 34.738 32.500 0.136 0.000 1.396 262 K HN 0.794 nan 8.250 nan 0.000 0.482 263 T N -0.693 113.884 114.554 0.038 0.000 2.841 263 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 263 T C -0.856 173.758 174.700 -0.143 0.000 1.000 263 T CA -0.799 61.273 62.100 -0.047 0.000 0.977 263 T CB 1.459 70.300 68.868 -0.045 0.000 0.979 263 T HN 0.149 nan 8.240 nan 0.000 0.446 264 V N 3.122 122.831 119.914 -0.342 0.000 2.532 264 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 264 V C -0.983 174.706 176.094 -0.675 0.000 1.036 264 V CA -1.001 60.939 62.300 -0.601 0.000 0.876 264 V CB 1.589 32.973 31.823 -0.732 0.000 1.012 264 V HN 0.868 nan 8.190 nan 0.000 0.432 265 N N 4.854 123.193 118.700 -0.601 0.000 2.426 265 N HA 0.509 5.248 4.740 -0.000 0.000 0.275 265 N C -0.514 174.499 175.510 -0.828 0.000 1.019 265 N CA -0.345 52.255 53.050 -0.750 0.000 0.941 265 N CB 2.543 40.497 38.487 -0.888 0.000 1.123 265 N HN 0.570 nan 8.380 nan 0.000 0.486 266 L N 3.634 124.464 121.223 -0.656 0.000 2.556 266 L HA 0.321 4.661 4.340 -0.000 0.000 0.245 266 L C -0.321 176.389 176.870 -0.266 0.000 1.174 266 L CA -0.666 53.948 54.840 -0.377 0.000 1.117 266 L CB -0.769 41.186 42.059 -0.174 0.000 1.409 266 L HN 0.358 nan 8.230 nan 0.000 0.411 267 Y N -0.418 119.840 120.300 -0.069 0.000 2.426 267 Y HA 0.049 4.599 4.550 -0.000 0.000 0.344 267 Y C 1.295 177.183 175.900 -0.020 0.000 1.256 267 Y CA -0.374 57.698 58.100 -0.046 0.000 1.451 267 Y CB 0.292 38.723 38.460 -0.048 0.000 1.342 267 Y HN 0.311 nan 8.280 nan 0.000 0.600 268 S N 2.329 118.129 115.700 0.167 0.000 2.448 268 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 268 S C 0.111 174.758 174.600 0.077 0.000 1.195 268 S CA -1.143 57.112 58.200 0.092 0.000 1.051 268 S CB 0.534 63.773 63.200 0.064 0.000 0.948 268 S HN 0.537 nan 8.310 nan 0.000 0.493 281 N N -0.959 117.735 118.700 -0.010 0.000 2.895 281 N HA -0.231 4.509 4.740 -0.000 0.000 0.237 281 N C 0.647 176.039 175.510 -0.197 0.000 0.934 281 N CA 2.023 54.976 53.050 -0.161 0.000 0.984 281 N CB -1.547 36.787 38.487 -0.255 0.000 1.089 281 N HN 0.858 nan 8.380 nan 0.000 0.604 282 T N -3.162 111.331 114.554 -0.101 0.000 3.393 282 T HA 0.131 4.481 4.350 -0.000 0.000 0.231 282 T C 0.583 175.296 174.700 0.021 0.000 0.983 282 T CA -0.129 61.919 62.100 -0.085 0.000 1.272 282 T CB -0.036 68.775 68.868 -0.094 0.000 1.214 282 T HN 0.137 nan 8.240 nan 0.000 0.368 283 E N 2.649 122.858 120.200 0.015 0.000 2.346 283 E HA 0.283 4.633 4.350 -0.000 0.000 0.317 283 E C -0.606 176.015 176.600 0.035 0.000 1.404 283 E CA -0.168 56.248 56.400 0.028 0.000 1.534 283 E CB -0.398 29.311 29.700 0.015 0.000 1.309 283 E HN 0.439 nan 8.360 nan 0.000 0.499 284 N N 1.067 119.799 118.700 0.053 0.000 2.229 284 N HA 0.155 4.895 4.740 -0.000 0.000 0.298 284 N C -1.993 173.551 175.510 0.056 0.000 1.114 284 N CA -1.717 51.365 53.050 0.052 0.000 0.776 284 N CB 2.284 40.799 38.487 0.047 0.000 1.501 284 N HN -0.025 nan 8.380 nan 0.000 0.474 285 P HA -0.140 nan 4.420 nan 0.000 0.216 285 P C 1.462 178.773 177.300 0.019 0.000 1.150 285 P CA 0.921 64.036 63.100 0.024 0.000 0.837 285 P CB 0.632 32.343 31.700 0.019 0.000 0.786 286 L N -1.826 119.416 121.223 0.031 0.000 2.023 286 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 286 L C 2.488 179.349 176.870 -0.014 0.000 1.073 286 L CA 1.592 56.437 54.840 0.009 0.000 0.745 286 L CB -1.205 40.883 42.059 0.048 0.000 0.900 286 L HN -0.137 nan 8.230 nan 0.000 0.435 287 W N 0.388 121.594 121.300 -0.156 0.000 2.595 287 W HA -0.108 4.552 4.660 -0.000 0.000 0.257 287 W C 2.099 178.532 176.519 -0.143 0.000 1.267 287 W CA 0.925 58.147 57.345 -0.205 0.000 1.300 287 W CB -0.099 29.252 29.460 -0.182 0.000 1.120 287 W HN 0.231 nan 8.180 nan 0.000 0.618 288 D N -0.467 119.962 120.400 0.049 0.000 2.084 288 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 288 D C 2.292 178.564 176.300 -0.047 0.000 0.985 288 D CA 2.074 56.087 54.000 0.023 0.000 0.826 288 D CB -0.924 39.907 40.800 0.051 0.000 0.978 288 D HN 0.080 nan 8.370 nan 0.000 0.456 289 A N 1.141 123.908 122.820 -0.088 0.000 1.883 289 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 289 A C 2.394 179.791 177.584 -0.312 0.000 1.186 289 A CA 1.126 53.014 52.037 -0.247 0.000 0.624 289 A CB -0.809 18.020 19.000 -0.284 0.000 0.822 289 A HN 0.204 nan 8.150 nan 0.000 0.444 290 I N 0.133 120.443 120.570 -0.432 0.000 2.053 290 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 290 I C 2.495 178.374 176.117 -0.396 0.000 1.038 290 I CA 2.342 63.278 61.300 -0.606 0.000 1.304 290 I CB -0.801 36.405 38.000 -1.322 0.000 1.023 290 I HN 0.373 nan 8.210 nan 0.000 0.395 291 V N -1.029 118.524 119.914 -0.601 0.000 3.041 291 V HA 0.077 4.197 4.120 -0.000 0.000 0.260 291 V C 2.230 178.221 176.094 -0.172 0.000 1.105 291 V CA 1.399 63.458 62.300 -0.400 0.000 1.125 291 V CB -1.303 30.220 31.823 -0.501 0.000 0.730 291 V HN 0.457 nan 8.190 nan 0.000 0.479 292 G N 0.431 109.156 108.800 -0.126 0.000 2.395 292 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.214 292 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.214 292 G C 1.489 176.354 174.900 -0.058 0.000 1.177 292 G CA 0.771 45.883 45.100 0.020 0.000 0.794 292 G HN 0.491 nan 8.290 nan 0.000 0.532 293 L N 0.091 121.175 121.223 -0.233 0.000 2.492 293 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 293 L C 1.976 178.792 176.870 -0.090 0.000 1.132 293 L CA 0.658 55.343 54.840 -0.258 0.000 0.850 293 L CB 0.234 42.190 42.059 -0.171 0.000 0.966 293 L HN 0.448 nan 8.230 nan 0.000 0.454 294 G N -1.439 107.329 108.800 -0.055 0.000 2.168 294 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.197 294 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.197 294 G C 0.433 175.231 174.900 -0.170 0.000 0.997 294 G CA -0.185 44.839 45.100 -0.128 0.000 0.658 294 G HN 0.201 nan 8.290 nan 0.000 0.513 295 F N -0.392 119.572 119.950 0.024 0.000 2.407 295 F HA 0.417 4.944 4.527 -0.001 0.000 0.299 295 F C 1.336 177.299 175.800 0.273 0.000 1.097 295 F CA 0.623 58.752 58.000 0.215 0.000 1.422 295 F CB 0.185 39.438 39.000 0.422 0.000 1.067 295 F HN 0.242 nan 8.300 nan 0.000 0.539 296 L N 1.155 122.487 121.223 0.182 0.000 2.319 296 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 296 L C 0.125 176.997 176.870 0.004 0.000 1.005 296 L CA -0.692 54.222 54.840 0.123 0.000 0.828 296 L CB 0.640 42.628 42.059 -0.118 0.000 1.227 296 L HN 0.079 nan 8.230 nan 0.000 0.415 297 K N 1.712 122.119 120.400 0.012 0.000 2.385 297 K HA 0.440 4.760 4.320 -0.000 0.000 0.274 297 K C -0.483 176.113 176.600 -0.006 0.000 0.981 297 K CA -0.652 55.623 56.287 -0.019 0.000 1.400 297 K CB 0.040 32.520 32.500 -0.034 0.000 2.019 297 K HN 0.341 nan 8.250 nan 0.000 0.855 298 D N 1.033 121.428 120.400 -0.009 0.000 2.773 298 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 298 D C 0.671 176.981 176.300 0.016 0.000 1.065 298 D CA 1.322 55.325 54.000 0.005 0.000 1.308 298 D CB -0.931 39.870 40.800 0.003 0.000 1.144 298 D HN 0.846 nan 8.370 nan 0.000 0.462 299 G N -0.561 108.261 108.800 0.037 0.000 2.175 299 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.265 299 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.265 299 G C 0.330 175.253 174.900 0.038 0.000 0.979 299 G CA 0.402 45.543 45.100 0.068 0.000 0.663 299 G HN 0.466 nan 8.290 nan 0.000 0.533 300 V N -0.016 119.876 119.914 -0.038 0.000 2.960 300 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 300 V C 0.481 176.439 176.094 -0.227 0.000 1.087 300 V CA -1.133 61.023 62.300 -0.240 0.000 0.982 300 V CB 1.971 33.619 31.823 -0.292 0.000 1.039 300 V HN 0.275 nan 8.190 nan 0.000 0.437 301 K N 4.120 124.234 120.400 -0.478 0.000 2.270 301 K HA 0.395 4.715 4.320 -0.000 0.000 0.276 301 K C -0.498 176.040 176.600 -0.104 0.000 1.023 301 K CA -0.277 55.912 56.287 -0.163 0.000 0.955 301 K CB 0.545 32.889 32.500 -0.261 0.000 0.975 301 K HN 0.838 nan 8.250 nan 0.000 0.471 302 N N 2.058 120.779 118.700 0.034 0.000 2.504 302 N HA 0.223 4.963 4.740 -0.000 0.000 0.268 302 N C -1.181 174.310 175.510 -0.031 0.000 1.184 302 N CA -0.652 52.392 53.050 -0.011 0.000 0.875 302 N CB 1.022 39.474 38.487 -0.057 0.000 1.630 302 N HN 0.361 nan 8.380 nan 0.000 0.486 303 I N 1.279 121.785 120.570 -0.106 0.000 2.304 303 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 303 I C -2.058 173.819 176.117 -0.400 0.000 1.018 303 I CA -1.905 59.224 61.300 -0.285 0.000 1.260 303 I CB 1.278 39.138 38.000 -0.232 0.000 1.390 303 I HN 0.277 nan 8.210 nan 0.000 0.475 304 P HA -0.010 nan 4.420 nan 0.000 0.269 304 P C 0.652 177.762 177.300 -0.316 0.000 1.217 304 P CA -0.023 62.834 63.100 -0.404 0.000 0.783 304 P CB 0.593 32.066 31.700 -0.379 0.000 0.898 305 S N 1.115 116.733 115.700 -0.136 0.000 2.414 305 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 305 S C 1.718 176.278 174.600 -0.066 0.000 1.022 305 S CA 0.695 58.831 58.200 -0.106 0.000 0.958 305 S CB -1.382 61.785 63.200 -0.054 0.000 0.797 305 S HN 0.551 nan 8.310 nan 0.000 0.493 306 F N 1.953 121.850 119.950 -0.089 0.000 2.250 306 F HA 0.098 4.624 4.527 -0.001 0.000 0.301 306 F C 1.758 177.575 175.800 0.029 0.000 1.077 306 F CA 0.179 58.166 58.000 -0.022 0.000 1.348 306 F CB -0.859 38.144 39.000 0.004 0.000 1.040 306 F HN 0.107 nan 8.300 nan 0.000 0.509 307 L N 1.140 121.773 121.223 -0.985 0.000 2.021 307 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 307 L C 2.577 179.266 176.870 -0.302 0.000 1.074 307 L CA 1.955 56.323 54.840 -0.786 0.000 0.760 307 L CB -1.677 39.937 42.059 -0.742 0.000 0.889 307 L HN 0.323 nan 8.230 nan 0.000 0.433 308 S N -1.340 114.235 115.700 -0.209 0.000 2.465 308 S HA -0.133 4.337 4.470 -0.000 0.000 0.241 308 S C 1.368 175.965 174.600 -0.004 0.000 1.000 308 S CA 1.377 59.525 58.200 -0.088 0.000 0.964 308 S CB -0.489 62.666 63.200 -0.076 0.000 0.763 308 S HN 0.759 nan 8.310 nan 0.000 0.512 309 T N -2.214 112.361 114.554 0.035 0.000 3.231 309 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 309 T C -0.245 174.529 174.700 0.124 0.000 1.001 309 T CA -0.559 61.620 62.100 0.132 0.000 0.920 309 T CB 0.256 69.259 68.868 0.226 0.000 1.140 309 T HN -0.052 nan 8.240 nan 0.000 0.525 310 D N 2.004 122.453 120.400 0.081 0.000 2.478 310 D HA 0.216 4.855 4.640 -0.000 0.000 0.274 310 D C 0.278 176.607 176.300 0.048 0.000 1.234 310 D CA -0.574 53.499 54.000 0.123 0.000 1.069 310 D CB 0.510 41.395 40.800 0.141 0.000 1.113 310 D HN 0.236 nan 8.370 nan 0.000 0.571 311 N N 0.849 119.584 118.700 0.057 0.000 2.454 311 N HA -0.056 4.684 4.740 -0.000 0.000 0.260 311 N C 1.269 176.785 175.510 0.009 0.000 1.218 311 N CA 0.003 53.064 53.050 0.017 0.000 0.904 311 N CB 0.511 39.020 38.487 0.035 0.000 1.065 311 N HN 0.383 nan 8.380 nan 0.000 0.462 312 I N 3.035 123.610 120.570 0.008 0.000 2.208 312 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 312 I C 2.267 178.406 176.117 0.037 0.000 1.097 312 I CA 1.478 62.794 61.300 0.026 0.000 1.363 312 I CB -0.409 37.610 38.000 0.031 0.000 1.051 312 I HN 0.721 nan 8.210 nan 0.000 0.413 313 G N -0.224 108.594 108.800 0.030 0.000 2.432 313 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.219 313 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.219 313 G C 1.651 176.567 174.900 0.026 0.000 1.135 313 G CA 1.265 46.389 45.100 0.040 0.000 0.767 313 G HN 0.277 nan 8.290 nan 0.000 0.550 314 T N 0.636 115.180 114.554 -0.016 0.000 2.737 314 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 314 T C 2.529 177.209 174.700 -0.034 0.000 1.038 314 T CA 1.015 63.053 62.100 -0.103 0.000 1.144 314 T CB -0.126 68.614 68.868 -0.214 0.000 0.866 314 T HN 0.272 nan 8.240 nan 0.000 0.434 315 R N 1.098 121.597 120.500 -0.002 0.000 2.083 315 R HA -0.109 4.230 4.340 -0.000 0.000 0.237 315 R C 2.490 178.863 176.300 0.121 0.000 1.137 315 R CA 1.605 57.731 56.100 0.043 0.000 0.951 315 R CB -0.304 30.008 30.300 0.019 0.000 0.851 315 R HN 0.559 nan 8.270 nan 0.000 0.434 316 E N -0.188 120.072 120.200 0.099 0.000 2.110 316 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 316 E C 1.922 178.604 176.600 0.137 0.000 0.988 316 E CA 1.623 58.093 56.400 0.116 0.000 0.804 316 E CB -0.058 29.706 29.700 0.107 0.000 0.745 316 E HN 0.325 nan 8.360 nan 0.000 0.458 317 T N 1.016 115.652 114.554 0.137 0.000 2.777 317 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 317 T C 1.517 176.316 174.700 0.166 0.000 1.040 317 T CA 0.843 63.054 62.100 0.185 0.000 1.141 317 T CB -0.368 68.599 68.868 0.165 0.000 0.868 317 T HN 0.170 nan 8.240 nan 0.000 0.444 318 F N 1.771 121.740 119.950 0.032 0.000 2.126 318 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 318 F C 1.923 177.722 175.800 -0.001 0.000 1.096 318 F CA 1.122 59.130 58.000 0.014 0.000 1.255 318 F CB -0.468 38.551 39.000 0.032 0.000 0.997 318 F HN 0.037 nan 8.300 nan 0.000 0.479 319 L N -0.271 121.054 121.223 0.171 0.000 2.046 319 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 319 L C 2.794 179.643 176.870 -0.035 0.000 1.077 319 L CA 1.131 56.023 54.840 0.088 0.000 0.747 319 L CB -1.020 41.129 42.059 0.149 0.000 0.896 319 L HN 0.294 nan 8.230 nan 0.000 0.432 320 A N 0.109 122.946 122.820 0.029 0.000 1.883 320 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 320 A C 2.359 179.910 177.584 -0.055 0.000 1.186 320 A CA 1.824 53.909 52.037 0.079 0.000 0.624 320 A CB -1.280 17.858 19.000 0.232 0.000 0.822 320 A HN 0.460 nan 8.150 nan 0.000 0.444 321 G N -0.531 108.076 108.800 -0.321 0.000 2.418 321 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 321 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 321 G C 1.567 176.100 174.900 -0.612 0.000 1.158 321 G CA 0.932 45.487 45.100 -0.909 0.000 0.771 321 G HN 0.417 nan 8.290 nan 0.000 0.545 322 L N 0.480 121.380 121.223 -0.539 0.000 2.056 322 L HA -0.041 4.298 4.340 -0.000 0.000 0.207 322 L C 2.741 179.484 176.870 -0.212 0.000 1.078 322 L CA 1.038 55.643 54.840 -0.391 0.000 0.749 322 L CB -0.254 41.607 42.059 -0.330 0.000 0.901 322 L HN 0.124 nan 8.230 nan 0.000 0.433 323 I N -0.109 120.374 120.570 -0.144 0.000 2.286 323 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 323 I C 2.120 178.199 176.117 -0.063 0.000 1.115 323 I CA 1.252 62.512 61.300 -0.066 0.000 1.392 323 I CB -1.341 36.647 38.000 -0.020 0.000 1.065 323 I HN 0.286 nan 8.210 nan 0.000 0.418 324 D N 0.759 121.103 120.400 -0.094 0.000 2.218 324 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 324 D C 2.330 178.587 176.300 -0.072 0.000 0.976 324 D CA 1.668 55.632 54.000 -0.060 0.000 0.853 324 D CB 0.223 40.998 40.800 -0.041 0.000 0.939 324 D HN 0.436 nan 8.370 nan 0.000 0.481 325 S N -1.110 114.510 115.700 -0.133 0.000 2.460 325 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 325 S C 1.001 175.563 174.600 -0.064 0.000 1.057 325 S CA 0.161 58.300 58.200 -0.102 0.000 0.948 325 S CB 0.554 63.650 63.200 -0.172 0.000 0.822 325 S HN -0.073 nan 8.310 nan 0.000 0.512 326 D N 0.729 121.082 120.400 -0.078 0.000 2.908 326 D HA 0.472 5.111 4.640 -0.000 0.000 0.361 326 D C -0.187 176.096 176.300 -0.029 0.000 1.416 326 D CA -0.034 53.935 54.000 -0.051 0.000 0.796 326 D CB 0.577 41.332 40.800 -0.075 0.000 1.185 326 D HN 0.508 nan 8.370 nan 0.000 0.451 327 G N -0.121 108.679 108.800 -0.000 0.000 2.498 327 G HA2 0.448 4.408 3.960 -0.000 0.000 0.312 327 G HA3 0.448 4.408 3.960 -0.000 0.000 0.312 327 G C -1.808 173.165 174.900 0.122 0.000 1.230 327 G CA -0.706 44.416 45.100 0.036 0.000 0.968 327 G HN 0.104 nan 8.290 nan 0.000 0.481 328 Y N 1.796 122.088 120.300 -0.014 0.000 2.332 328 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 328 Y C -0.657 175.256 175.900 0.021 0.000 0.978 328 Y CA -0.879 57.225 58.100 0.007 0.000 1.205 328 Y CB 1.574 40.042 38.460 0.013 0.000 1.131 328 Y HN 0.375 nan 8.280 nan 0.000 0.462 329 V N 5.823 125.545 119.914 -0.320 0.000 2.509 329 V HA 0.571 4.691 4.120 -0.000 0.000 0.284 329 V C -0.075 175.739 176.094 -0.468 0.000 1.047 329 V CA -0.208 61.920 62.300 -0.286 0.000 0.952 329 V CB 1.437 33.171 31.823 -0.148 0.000 0.988 329 V HN 0.864 nan 8.190 nan 0.000 0.469 330 T N -0.370 114.013 114.554 -0.285 0.000 2.900 330 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 330 T C -0.130 174.507 174.700 -0.105 0.000 1.044 330 T CA -0.745 61.225 62.100 -0.217 0.000 0.995 330 T CB 2.531 71.327 68.868 -0.119 0.000 1.072 330 T HN 0.574 nan 8.240 nan 0.000 0.473 331 D N 0.132 120.479 120.400 -0.088 0.000 2.455 331 D HA -0.006 4.634 4.640 -0.000 0.000 0.228 331 D C 1.883 178.142 176.300 -0.069 0.000 1.070 331 D CA 0.549 54.506 54.000 -0.071 0.000 0.881 331 D CB 0.574 41.327 40.800 -0.078 0.000 1.087 331 D HN 0.906 nan 8.370 nan 0.000 0.498 332 E N 1.687 121.844 120.200 -0.072 0.000 2.239 332 E HA -0.275 4.074 4.350 -0.000 0.000 0.240 332 E C 0.663 177.082 176.600 -0.302 0.000 1.079 332 E CA 1.619 57.925 56.400 -0.157 0.000 0.991 332 E CB -0.729 28.925 29.700 -0.076 0.000 0.863 332 E HN 0.407 nan 8.360 nan 0.000 0.491 333 H N 1.045 120.106 119.070 -0.015 0.000 2.490 333 H HA 0.489 5.044 4.556 -0.001 0.000 0.285 333 H C 0.296 175.613 175.328 -0.019 0.000 1.127 333 H CA 0.195 56.233 56.048 -0.016 0.000 0.993 333 H CB 0.863 30.616 29.762 -0.015 0.000 1.653 333 H HN 0.487 nan 8.280 nan 0.000 0.557 334 G N 1.293 110.110 108.800 0.029 0.000 2.402 334 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.666 334 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.666 334 G C -0.467 174.430 174.900 -0.005 0.000 1.402 334 G CA -1.001 44.104 45.100 0.008 0.000 0.920 334 G HN 0.134 nan 8.290 nan 0.000 0.651 335 I N -0.659 119.894 120.570 -0.029 0.000 2.892 335 I HA 0.613 4.783 4.170 -0.000 0.000 0.287 335 I C 0.426 176.537 176.117 -0.010 0.000 1.205 335 I CA 0.205 61.483 61.300 -0.038 0.000 1.409 335 I CB 0.920 38.883 38.000 -0.061 0.000 1.367 335 I HN 0.846 nan 8.210 nan 0.000 0.597 336 K N 2.817 123.214 120.400 -0.004 0.000 2.569 336 K HA 0.702 5.022 4.320 -0.000 0.000 0.259 336 K C -1.917 174.706 176.600 0.038 0.000 0.932 336 K CA -0.556 55.757 56.287 0.043 0.000 0.833 336 K CB 2.241 34.792 32.500 0.085 0.000 1.340 336 K HN 0.886 nan 8.250 nan 0.000 0.429 337 A N 2.027 124.886 122.820 0.065 0.000 2.342 337 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 337 A C -1.077 176.566 177.584 0.099 0.000 1.125 337 A CA -0.536 51.534 52.037 0.055 0.000 0.785 337 A CB 1.754 20.768 19.000 0.024 0.000 1.221 337 A HN 0.545 nan 8.150 nan 0.000 0.463 338 T N 2.251 116.871 114.554 0.109 0.000 2.848 338 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 338 T C -0.694 173.995 174.700 -0.018 0.000 0.995 338 T CA 0.020 62.138 62.100 0.029 0.000 0.970 338 T CB 0.737 69.680 68.868 0.126 0.000 0.976 338 T HN 0.460 nan 8.240 nan 0.000 0.441 339 I N 3.215 123.719 120.570 -0.111 0.000 2.509 339 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 339 I C -0.803 175.236 176.117 -0.130 0.000 1.020 339 I CA -1.050 60.197 61.300 -0.088 0.000 1.088 339 I CB 1.967 39.932 38.000 -0.059 0.000 1.267 339 I HN 0.411 nan 8.210 nan 0.000 0.430 340 K N 3.434 123.772 120.400 -0.103 0.000 2.259 340 K HA 0.861 5.181 4.320 -0.000 0.000 0.252 340 K C -0.585 175.963 176.600 -0.086 0.000 0.936 340 K CA -0.825 55.403 56.287 -0.098 0.000 0.810 340 K CB 2.045 34.483 32.500 -0.103 0.000 1.143 340 K HN 0.467 nan 8.250 nan 0.000 0.427 341 T N 0.606 115.123 114.554 -0.061 0.000 2.830 341 T HA 0.404 4.754 4.350 -0.000 0.000 0.322 341 T C -0.121 174.544 174.700 -0.059 0.000 1.501 341 T CA -0.881 61.152 62.100 -0.111 0.000 1.036 341 T CB 0.638 69.460 68.868 -0.077 0.000 1.379 341 T HN 0.654 nan 8.240 nan 0.000 0.493 342 I N -0.418 120.012 120.570 -0.233 0.000 3.526 342 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 342 I C 0.576 176.751 176.117 0.096 0.000 1.229 342 I CA -0.245 60.999 61.300 -0.094 0.000 1.408 342 I CB -0.445 37.338 38.000 -0.361 0.000 1.127 342 I HN 0.562 nan 8.210 nan 0.000 0.439 343 H N 2.764 121.883 119.070 0.081 0.000 2.886 343 H HA 0.114 4.669 4.556 -0.000 0.000 0.329 343 H C 1.268 176.609 175.328 0.022 0.000 1.044 343 H CA 0.231 56.310 56.048 0.052 0.000 1.456 343 H CB 0.836 30.597 29.762 -0.001 0.000 1.464 343 H HN 0.174 nan 8.280 nan 0.000 0.573 344 T N -0.532 114.082 114.554 0.101 0.000 3.023 344 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 344 T C 2.036 176.686 174.700 -0.083 0.000 1.093 344 T CA 0.786 62.819 62.100 -0.111 0.000 1.129 344 T CB -0.118 68.691 68.868 -0.098 0.000 0.899 344 T HN 0.614 nan 8.240 nan 0.000 0.491 345 S N 1.702 117.397 115.700 -0.009 0.000 2.383 345 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 345 S C 2.087 176.666 174.600 -0.035 0.000 1.026 345 S CA 0.656 58.835 58.200 -0.035 0.000 0.981 345 S CB -0.932 62.248 63.200 -0.034 0.000 0.818 345 S HN 0.355 nan 8.310 nan 0.000 0.472 346 V N 2.464 122.391 119.914 0.022 0.000 2.283 346 V HA -0.105 4.014 4.120 -0.000 0.000 0.243 346 V C 2.838 178.917 176.094 -0.024 0.000 1.039 346 V CA 1.905 64.220 62.300 0.026 0.000 1.016 346 V CB -0.800 31.083 31.823 0.100 0.000 0.650 346 V HN 0.462 nan 8.190 nan 0.000 0.449 347 R N 0.401 120.869 120.500 -0.054 0.000 2.122 347 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 347 R C 2.080 178.309 176.300 -0.119 0.000 1.129 347 R CA 2.581 58.615 56.100 -0.110 0.000 0.925 347 R CB -0.613 29.533 30.300 -0.257 0.000 0.850 347 R HN 0.519 nan 8.270 nan 0.000 0.431 348 D N -0.946 119.370 120.400 -0.141 0.000 2.149 348 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 348 D C 1.719 177.949 176.300 -0.116 0.000 0.990 348 D CA 1.554 55.474 54.000 -0.134 0.000 0.839 348 D CB -0.513 40.207 40.800 -0.134 0.000 0.948 348 D HN 0.583 nan 8.370 nan 0.000 0.460 349 G N 0.572 109.308 108.800 -0.108 0.000 2.421 349 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 349 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 349 G C 1.562 176.395 174.900 -0.111 0.000 1.143 349 G CA 0.225 45.250 45.100 -0.125 0.000 0.784 349 G HN 0.210 nan 8.290 nan 0.000 0.541 350 L N 0.926 122.108 121.223 -0.069 0.000 2.072 350 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 350 L C 2.866 179.711 176.870 -0.041 0.000 1.079 350 L CA 1.268 56.090 54.840 -0.030 0.000 0.752 350 L CB -0.597 41.463 42.059 0.002 0.000 0.906 350 L HN 0.062 nan 8.230 nan 0.000 0.436 351 V N -0.653 119.223 119.914 -0.063 0.000 2.332 351 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 351 V C 2.587 178.627 176.094 -0.090 0.000 1.055 351 V CA 1.907 64.163 62.300 -0.073 0.000 1.038 351 V CB -0.911 30.853 31.823 -0.099 0.000 0.651 351 V HN 0.501 nan 8.190 nan 0.000 0.450 352 S N 0.000 115.638 115.700 -0.103 0.000 2.348 352 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 352 S C 1.884 176.437 174.600 -0.079 0.000 1.033 352 S CA 1.741 59.878 58.200 -0.106 0.000 1.010 352 S CB -0.483 62.649 63.200 -0.114 0.000 0.891 352 S HN 0.423 nan 8.310 nan 0.000 0.442 353 L N 2.152 123.325 121.223 -0.084 0.000 1.971 353 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 353 L C 2.432 179.296 176.870 -0.009 0.000 1.072 353 L CA 2.202 57.002 54.840 -0.068 0.000 0.758 353 L CB -1.282 40.720 42.059 -0.095 0.000 0.889 353 L HN 0.261 nan 8.230 nan 0.000 0.433 354 A N -0.670 122.155 122.820 0.009 0.000 1.883 354 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 354 A C 2.459 180.081 177.584 0.063 0.000 1.186 354 A CA 2.048 54.110 52.037 0.042 0.000 0.624 354 A CB -0.641 18.384 19.000 0.042 0.000 0.822 354 A HN 0.520 nan 8.150 nan 0.000 0.444 355 R N 0.069 120.594 120.500 0.041 0.000 2.096 355 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 355 R C 2.573 178.957 176.300 0.139 0.000 1.127 355 R CA 1.602 57.759 56.100 0.095 0.000 0.968 355 R CB -0.338 29.905 30.300 -0.096 0.000 0.861 355 R HN 0.758 nan 8.270 nan 0.000 0.440 356 S N 0.447 116.187 115.700 0.068 0.000 2.419 356 S HA -0.079 4.390 4.470 -0.000 0.000 0.233 356 S C 1.871 176.528 174.600 0.094 0.000 1.016 356 S CA 0.848 59.093 58.200 0.074 0.000 0.974 356 S CB -0.216 63.002 63.200 0.030 0.000 0.786 356 S HN 0.255 nan 8.310 nan 0.000 0.492 357 L N 0.742 122.021 121.223 0.094 0.000 2.418 357 L HA 0.277 4.617 4.340 -0.000 0.000 0.218 357 L C 1.814 178.759 176.870 0.124 0.000 1.125 357 L CA 0.533 55.436 54.840 0.105 0.000 0.835 357 L CB -0.520 41.595 42.059 0.094 0.000 0.953 357 L HN 0.627 nan 8.230 nan 0.000 0.454 358 G N 0.301 109.185 108.800 0.140 0.000 2.141 358 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.195 358 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.195 358 G C -0.049 174.918 174.900 0.110 0.000 1.012 358 G CA -0.449 44.730 45.100 0.130 0.000 0.696 358 G HN 0.135 nan 8.290 nan 0.000 0.508 359 L N -0.076 121.227 121.223 0.133 0.000 2.399 359 L HA 0.689 5.029 4.340 -0.000 0.000 0.265 359 L C 0.814 177.787 176.870 0.172 0.000 1.089 359 L CA -1.277 53.626 54.840 0.105 0.000 0.802 359 L CB 1.563 43.670 42.059 0.081 0.000 1.180 359 L HN -0.061 nan 8.230 nan 0.000 0.454 360 V N 2.221 122.217 119.914 0.136 0.000 2.439 360 V HA 0.436 4.555 4.120 -0.000 0.000 0.282 360 V C -0.034 176.143 176.094 0.139 0.000 1.039 360 V CA -0.457 61.949 62.300 0.176 0.000 0.913 360 V CB 1.717 33.614 31.823 0.122 0.000 0.983 360 V HN 0.437 nan 8.190 nan 0.000 0.460 361 V N 3.376 123.368 119.914 0.131 0.000 2.876 361 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 361 V C -0.362 175.794 176.094 0.103 0.000 1.085 361 V CA -0.570 61.791 62.300 0.103 0.000 0.945 361 V CB 2.264 34.114 31.823 0.045 0.000 1.017 361 V HN 0.970 nan 8.190 nan 0.000 0.428 362 S N 1.551 117.344 115.700 0.155 0.000 2.543 362 S HA 0.840 5.309 4.470 -0.000 0.000 0.271 362 S C -1.092 173.663 174.600 0.258 0.000 1.148 362 S CA -0.693 57.612 58.200 0.175 0.000 0.914 362 S CB 1.593 64.893 63.200 0.167 0.000 1.096 362 S HN 0.529 nan 8.310 nan 0.000 0.471 363 V N 1.942 121.974 119.914 0.197 0.000 3.093 363 V HA 0.752 4.872 4.120 -0.000 0.000 0.320 363 V C -0.353 175.929 176.094 0.314 0.000 1.093 363 V CA -0.827 61.597 62.300 0.207 0.000 1.016 363 V CB 1.838 33.729 31.823 0.114 0.000 1.096 363 V HN 1.008 nan 8.190 nan 0.000 0.452 364 N N 1.071 119.970 118.700 0.332 0.000 2.572 364 N HA 0.530 5.270 4.740 -0.000 0.000 0.287 364 N C -0.815 174.872 175.510 0.295 0.000 1.136 364 N CA -0.142 53.124 53.050 0.360 0.000 0.900 364 N CB 1.647 40.321 38.487 0.310 0.000 1.484 364 N HN 0.980 nan 8.380 nan 0.000 0.526 365 A N 2.728 125.794 122.820 0.411 0.000 2.404 365 A HA 0.563 4.883 4.320 -0.000 0.000 0.273 365 A C -0.129 177.520 177.584 0.108 0.000 1.144 365 A CA 0.104 52.252 52.037 0.186 0.000 0.806 365 A CB -0.018 19.125 19.000 0.239 0.000 1.080 365 A HN 0.801 nan 8.150 nan 0.000 0.509 366 E N 2.950 123.124 120.200 -0.042 0.000 2.433 366 E HA 0.705 5.054 4.350 -0.000 0.000 0.264 366 E C -2.892 173.663 176.600 -0.074 0.000 0.960 366 E CA -1.744 54.629 56.400 -0.045 0.000 0.866 366 E CB -0.096 29.581 29.700 -0.039 0.000 1.615 366 E HN 0.343 nan 8.360 nan 0.000 0.442 367 P HA 0.189 nan 4.420 nan 0.000 0.280 367 P C -0.488 176.776 177.300 -0.059 0.000 1.278 367 P CA -0.272 62.796 63.100 -0.054 0.000 0.787 367 P CB 0.193 31.869 31.700 -0.040 0.000 1.163 376 K N 2.656 123.086 120.400 0.049 0.000 2.511 376 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 376 K C -0.519 176.154 176.600 0.121 0.000 1.008 376 K CA 0.683 57.007 56.287 0.061 0.000 1.050 376 K CB -0.546 31.974 32.500 0.034 0.000 0.889 376 K HN 0.917 nan 8.250 nan 0.000 0.484 377 H N 1.894 120.956 119.070 -0.012 0.000 3.042 377 H HA 0.280 4.835 4.556 -0.000 0.000 0.346 377 H C 0.013 175.326 175.328 -0.024 0.000 1.294 377 H CA -0.846 55.195 56.048 -0.011 0.000 1.141 377 H CB 0.889 30.644 29.762 -0.011 0.000 1.872 377 H HN 0.430 nan 8.280 nan 0.000 0.541 378 K N 1.782 121.698 120.400 -0.805 0.000 1.993 378 K HA 0.033 4.353 4.320 -0.000 0.000 0.222 378 K C 0.442 176.871 176.600 -0.286 0.000 1.021 378 K CA 0.847 56.833 56.287 -0.502 0.000 1.023 378 K CB -0.190 32.032 32.500 -0.465 0.000 0.799 378 K HN 0.639 nan 8.250 nan 0.000 0.444 379 I N 0.829 121.243 120.570 -0.260 0.000 2.440 379 I HA 0.009 4.179 4.170 -0.000 0.000 0.294 379 I C -0.333 175.678 176.117 -0.175 0.000 0.995 379 I CA 0.019 61.215 61.300 -0.175 0.000 1.306 379 I CB 1.351 39.218 38.000 -0.222 0.000 1.407 379 I HN 0.134 nan 8.210 nan 0.000 0.501 380 S N 5.554 121.058 115.700 -0.327 0.000 2.513 380 S HA 0.549 5.019 4.470 -0.000 0.000 0.299 380 S C -1.339 172.952 174.600 -0.515 0.000 1.087 380 S CA -0.402 57.607 58.200 -0.318 0.000 1.012 380 S CB 0.796 63.910 63.200 -0.143 0.000 1.044 380 S HN 0.435 nan 8.310 nan 0.000 0.485 381 Y N 2.086 122.376 120.300 -0.016 0.000 2.334 381 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 381 Y C 0.486 176.335 175.900 -0.084 0.000 0.960 381 Y CA -0.783 57.303 58.100 -0.023 0.000 1.164 381 Y CB 1.404 39.852 38.460 -0.020 0.000 1.155 381 Y HN 0.772 nan 8.280 nan 0.000 0.478 382 A N 5.508 128.339 122.820 0.018 0.000 2.260 382 A HA 0.733 5.052 4.320 -0.000 0.000 0.308 382 A C -0.562 176.802 177.584 -0.366 0.000 1.254 382 A CA -0.565 51.340 52.037 -0.220 0.000 0.874 382 A CB -0.074 18.813 19.000 -0.189 0.000 1.153 382 A HN 0.770 nan 8.150 nan 0.000 0.527 383 I N 3.517 123.805 120.570 -0.470 0.000 2.390 383 I HA 0.283 4.452 4.170 -0.000 0.000 0.283 383 I C -1.312 174.560 176.117 -0.409 0.000 1.016 383 I CA -0.465 60.644 61.300 -0.319 0.000 1.151 383 I CB 0.813 38.743 38.000 -0.117 0.000 1.293 383 I HN 0.596 nan 8.210 nan 0.000 0.458 384 Y N 5.906 126.240 120.300 0.058 0.000 2.330 384 Y HA 0.665 5.214 4.550 -0.001 0.000 0.336 384 Y C 0.076 176.006 175.900 0.049 0.000 1.036 384 Y CA -0.950 57.185 58.100 0.058 0.000 1.125 384 Y CB 1.259 39.756 38.460 0.062 0.000 1.194 384 Y HN 0.431 nan 8.280 nan 0.000 0.469 385 M N 2.373 122.077 119.600 0.174 0.000 2.465 385 M HA 0.671 5.151 4.480 -0.000 0.000 0.316 385 M C -0.670 175.688 176.300 0.096 0.000 1.121 385 M CA -0.216 55.153 55.300 0.115 0.000 0.934 385 M CB 2.262 34.907 32.600 0.074 0.000 1.692 385 M HN 0.661 nan 8.290 nan 0.000 0.444 386 S N -0.139 115.606 115.700 0.075 0.000 2.720 386 S HA 0.918 5.387 4.470 -0.000 0.000 0.287 386 S C 0.174 174.785 174.600 0.019 0.000 1.168 386 S CA -0.222 58.003 58.200 0.042 0.000 0.832 386 S CB 2.060 65.285 63.200 0.043 0.000 1.166 386 S HN 1.000 nan 8.310 nan 0.000 0.493 387 G N -0.792 107.999 108.800 -0.015 0.000 4.199 387 G HA2 0.453 4.412 3.960 -0.000 0.000 0.220 387 G HA3 0.453 4.412 3.960 -0.000 0.000 0.220 387 G C 0.693 175.534 174.900 -0.098 0.000 0.841 387 G CA 0.533 45.607 45.100 -0.043 0.000 0.973 387 G HN 1.642 nan 8.290 nan 0.000 0.743 388 G N 1.130 109.874 108.800 -0.092 0.000 2.596 388 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.304 388 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.304 388 G C 0.813 175.590 174.900 -0.205 0.000 1.189 388 G CA 1.153 46.179 45.100 -0.123 0.000 0.986 388 G HN 0.414 nan 8.290 nan 0.000 0.548 389 D N 0.242 120.468 120.400 -0.290 0.000 2.221 389 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 389 D C 2.652 178.497 176.300 -0.759 0.000 0.982 389 D CA 1.384 55.092 54.000 -0.486 0.000 0.857 389 D CB -0.383 40.066 40.800 -0.586 0.000 0.934 389 D HN 0.321 nan 8.370 nan 0.000 0.475 390 V N 0.571 120.079 119.914 -0.677 0.000 2.407 390 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 390 V C 2.284 178.253 176.094 -0.209 0.000 1.055 390 V CA 1.013 63.027 62.300 -0.477 0.000 1.049 390 V CB -0.308 31.397 31.823 -0.196 0.000 0.662 390 V HN 0.180 nan 8.190 nan 0.000 0.455 391 L N -0.878 120.244 121.223 -0.168 0.000 2.209 391 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 391 L C 2.035 178.845 176.870 -0.100 0.000 1.094 391 L CA 1.509 56.295 54.840 -0.089 0.000 0.790 391 L CB -0.519 41.502 42.059 -0.064 0.000 0.932 391 L HN 0.142 nan 8.230 nan 0.000 0.447 392 L N 0.026 121.158 121.223 -0.152 0.000 2.191 392 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 392 L C 2.180 178.990 176.870 -0.100 0.000 1.103 392 L CA 1.365 56.117 54.840 -0.147 0.000 0.769 392 L CB -1.269 40.690 42.059 -0.167 0.000 0.908 392 L HN 0.389 nan 8.230 nan 0.000 0.438 393 N N -1.461 117.192 118.700 -0.077 0.000 2.331 393 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 393 N C 1.708 177.252 175.510 0.057 0.000 1.019 393 N CA 0.814 53.889 53.050 0.043 0.000 0.881 393 N CB 0.216 38.791 38.487 0.147 0.000 0.972 393 N HN 0.146 nan 8.380 nan 0.000 0.435 394 V N 0.257 120.186 119.914 0.026 0.000 2.374 394 V HA -0.027 4.093 4.120 -0.000 0.000 0.241 394 V C 2.122 178.242 176.094 0.044 0.000 1.034 394 V CA 0.827 63.158 62.300 0.051 0.000 1.037 394 V CB -0.442 31.406 31.823 0.042 0.000 0.682 394 V HN 0.234 nan 8.190 nan 0.000 0.463 395 L N 1.348 122.565 121.223 -0.009 0.000 2.261 395 L HA -0.153 4.186 4.340 -0.000 0.000 0.216 395 L C 2.564 179.412 176.870 -0.038 0.000 1.114 395 L CA 1.708 56.529 54.840 -0.032 0.000 0.777 395 L CB -0.821 41.174 42.059 -0.108 0.000 0.910 395 L HN 0.554 nan 8.230 nan 0.000 0.440 396 S N -0.659 115.009 115.700 -0.053 0.000 2.481 396 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 396 S C 1.700 176.474 174.600 0.289 0.000 0.996 396 S CA 0.547 58.755 58.200 0.014 0.000 0.942 396 S CB -0.170 63.035 63.200 0.009 0.000 0.768 396 S HN 0.434 nan 8.310 nan 0.000 0.520 397 K N 0.110 120.627 120.400 0.196 0.000 2.404 397 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 397 K C -0.010 176.708 176.600 0.197 0.000 1.023 397 K CA -0.223 56.175 56.287 0.185 0.000 1.094 397 K CB -0.032 32.566 32.500 0.164 0.000 0.841 397 K HN 0.349 nan 8.250 nan 0.000 0.523 398 C N 0.335 119.787 119.300 0.254 0.000 2.520 398 C HA 0.369 4.828 4.460 -0.000 0.000 0.376 398 C C 1.604 176.704 174.990 0.183 0.000 1.268 398 C CA -0.522 58.642 59.018 0.243 0.000 2.414 398 C CB 1.014 28.878 27.740 0.206 0.000 2.521 398 C HN 0.483 nan 8.230 nan 0.000 0.618 399 A N 1.080 123.961 122.820 0.102 0.000 2.358 399 A HA 0.450 4.770 4.320 -0.000 0.000 0.223 399 A C 1.059 178.651 177.584 0.013 0.000 1.218 399 A CA 0.470 52.492 52.037 -0.025 0.000 0.942 399 A CB -0.326 18.613 19.000 -0.102 0.000 1.005 399 A HN 1.019 nan 8.150 nan 0.000 0.514 400 G N 0.769 109.615 108.800 0.077 0.000 2.378 400 G HA2 0.363 4.322 3.960 -0.000 0.000 0.255 400 G HA3 0.363 4.322 3.960 -0.000 0.000 0.255 400 G C 1.106 176.050 174.900 0.072 0.000 1.270 400 G CA 0.487 45.624 45.100 0.063 0.000 0.876 400 G HN 0.605 nan 8.290 nan 0.000 0.521 401 S N 2.540 118.266 115.700 0.044 0.000 2.372 401 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 401 S C 1.746 176.387 174.600 0.068 0.000 1.044 401 S CA 1.647 59.875 58.200 0.048 0.000 1.050 401 S CB -0.222 62.992 63.200 0.024 0.000 0.901 401 S HN 0.592 nan 8.310 nan 0.000 0.447 402 K N 0.907 121.336 120.400 0.048 0.000 2.444 402 K HA 0.273 4.593 4.320 -0.000 0.000 0.193 402 K C 1.684 178.295 176.600 0.017 0.000 1.024 402 K CA 0.312 56.615 56.287 0.027 0.000 1.077 402 K CB 0.141 32.648 32.500 0.011 0.000 0.833 402 K HN 0.388 nan 8.250 nan 0.000 0.517 403 K N -0.082 120.352 120.400 0.057 0.000 2.350 403 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 403 K C 0.098 176.744 176.600 0.077 0.000 1.084 403 K CA -0.253 56.062 56.287 0.047 0.000 0.967 403 K CB 0.271 32.803 32.500 0.054 0.000 0.950 403 K HN 0.021 nan 8.250 nan 0.000 0.512 404 F N 2.730 122.673 119.950 -0.012 0.000 2.518 404 F HA 0.153 4.680 4.527 -0.001 0.000 0.359 404 F C -0.198 175.593 175.800 -0.015 0.000 1.118 404 F CA -0.097 57.898 58.000 -0.008 0.000 1.287 404 F CB 0.564 39.560 39.000 -0.007 0.000 1.132 404 F HN -0.208 nan 8.300 nan 0.000 0.587 405 R N 5.252 125.184 120.500 -0.946 0.000 2.604 405 R HA 0.345 4.685 4.340 -0.000 0.000 0.281 405 R C -2.862 172.843 176.300 -0.992 0.000 1.020 405 R CA -2.226 53.440 56.100 -0.724 0.000 0.899 405 R CB 1.581 31.679 30.300 -0.336 0.000 1.205 405 R HN 0.400 nan 8.270 nan 0.000 0.450 406 P HA -0.013 nan 4.420 nan 0.000 0.266 406 P C -0.291 176.877 177.300 -0.220 0.000 1.193 406 P CA 0.274 63.157 63.100 -0.361 0.000 0.770 406 P CB 0.533 32.161 31.700 -0.119 0.000 0.836 407 A N 5.264 128.027 122.820 -0.095 0.000 2.475 407 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 407 A C -1.904 175.673 177.584 -0.013 0.000 1.087 407 A CA -0.680 51.343 52.037 -0.023 0.000 0.779 407 A CB -1.535 17.497 19.000 0.054 0.000 1.036 407 A HN 0.438 nan 8.150 nan 0.000 0.506 408 P HA 0.184 nan 4.420 nan 0.000 0.269 408 P C 0.735 178.065 177.300 0.049 0.000 1.217 408 P CA 0.687 63.803 63.100 0.027 0.000 0.783 408 P CB 0.536 32.295 31.700 0.099 0.000 0.898 409 A N 1.355 124.197 122.820 0.037 0.000 1.855 409 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 409 A C 1.141 178.758 177.584 0.055 0.000 1.191 409 A CA 2.045 54.104 52.037 0.037 0.000 0.613 409 A CB -1.034 17.981 19.000 0.024 0.000 0.829 409 A HN 0.636 nan 8.150 nan 0.000 0.442 410 A N -1.882 120.983 122.820 0.075 0.000 2.464 410 A HA 0.774 5.093 4.320 -0.000 0.000 0.268 410 A C 0.449 178.107 177.584 0.125 0.000 1.244 410 A CA -0.123 51.961 52.037 0.079 0.000 0.871 410 A CB -0.159 18.877 19.000 0.061 0.000 1.400 410 A HN 1.407 nan 8.150 nan 0.000 0.455 411 A N -0.789 122.078 122.820 0.078 0.000 2.448 411 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 411 A C -0.363 177.301 177.584 0.133 0.000 1.080 411 A CA 0.653 52.710 52.037 0.034 0.000 0.779 411 A CB -0.518 18.469 19.000 -0.020 0.000 1.026 411 A HN 1.883 nan 8.150 nan 0.000 0.499 412 F N -1.763 118.192 119.950 0.010 0.000 2.628 412 F HA 0.695 5.222 4.527 0.001 0.000 0.309 412 F C -0.335 175.472 175.800 0.012 0.000 1.108 412 F CA -0.877 57.129 58.000 0.010 0.000 0.971 412 F CB 0.928 39.933 39.000 0.008 0.000 1.279 412 F HN 0.755 nan 8.300 nan 0.000 0.441 413 A N 3.547 126.500 122.820 0.221 0.000 2.301 413 A HA 0.714 5.034 4.320 -0.000 0.000 0.312 413 A C -0.250 177.500 177.584 0.277 0.000 1.182 413 A CA -0.971 51.145 52.037 0.132 0.000 0.826 413 A CB 0.569 19.622 19.000 0.088 0.000 1.134 413 A HN 0.843 nan 8.150 nan 0.000 0.501 414 R N 2.206 122.829 120.500 0.206 0.000 2.242 414 R HA 0.213 4.553 4.340 -0.000 0.000 0.334 414 R C 0.163 176.526 176.300 0.106 0.000 1.071 414 R CA -0.218 56.009 56.100 0.212 0.000 0.922 414 R CB 0.658 31.066 30.300 0.181 0.000 1.023 414 R HN 0.876 nan 8.270 nan 0.000 0.458 415 E N 2.746 122.988 120.200 0.070 0.000 2.239 415 E HA 0.174 4.523 4.350 -0.000 0.000 0.261 415 E C -0.517 176.052 176.600 -0.051 0.000 1.016 415 E CA -0.702 55.709 56.400 0.017 0.000 0.882 415 E CB 1.072 30.780 29.700 0.013 0.000 1.190 415 E HN 0.369 nan 8.360 nan 0.000 0.415 416 C N 1.359 120.612 119.300 -0.078 0.000 2.644 416 C HA 0.328 4.787 4.460 -0.000 0.000 0.417 416 C C 0.484 175.318 174.990 -0.261 0.000 1.304 416 C CA -0.392 58.527 59.018 -0.165 0.000 2.035 416 C CB -0.505 27.174 27.740 -0.102 0.000 2.673 416 C HN 0.432 nan 8.230 nan 0.000 0.602 417 R N 1.750 121.934 120.500 -0.527 0.000 2.604 417 R HA 0.573 4.912 4.340 -0.000 0.000 0.287 417 R C 0.265 176.364 176.300 -0.334 0.000 0.970 417 R CA -0.187 55.618 56.100 -0.492 0.000 0.946 417 R CB 1.254 31.135 30.300 -0.698 0.000 1.127 417 R HN 0.922 nan 8.270 nan 0.000 0.473 418 G N 1.263 109.939 108.800 -0.208 0.000 2.451 418 G HA2 0.603 4.562 3.960 -0.000 0.000 0.303 418 G HA3 0.603 4.562 3.960 -0.000 0.000 0.303 418 G C -0.936 173.937 174.900 -0.045 0.000 1.166 418 G CA -0.434 44.582 45.100 -0.140 0.000 0.884 418 G HN 0.459 nan 8.290 nan 0.000 0.514 419 F N -0.884 119.042 119.950 -0.042 0.000 2.588 419 F HA 0.600 5.126 4.527 -0.001 0.000 0.314 419 F C -1.524 174.313 175.800 0.063 0.000 1.134 419 F CA -2.160 55.834 58.000 -0.009 0.000 0.961 419 F CB 0.756 39.858 39.000 0.171 0.000 1.239 419 F HN 0.401 nan 8.300 nan 0.000 0.448 420 Y N 3.841 124.381 120.300 0.400 0.000 2.336 420 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 420 Y C 0.064 176.263 175.900 0.498 0.000 1.211 420 Y CA -0.424 57.887 58.100 0.351 0.000 1.346 420 Y CB 0.671 39.238 38.460 0.178 0.000 1.271 420 Y HN 0.655 nan 8.280 nan 0.000 0.538 421 F N -1.431 118.715 119.950 0.328 0.000 2.692 421 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 421 F C -1.149 174.754 175.800 0.172 0.000 1.123 421 F CA -1.652 56.510 58.000 0.271 0.000 0.961 421 F CB 1.487 40.658 39.000 0.285 0.000 1.383 421 F HN 0.266 nan 8.300 nan 0.000 0.483 422 E N 1.775 122.057 120.200 0.136 0.000 2.210 422 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 422 E C -1.831 174.860 176.600 0.151 0.000 0.883 422 E CA -0.614 55.802 56.400 0.026 0.000 0.761 422 E CB 2.348 32.084 29.700 0.060 0.000 1.156 422 E HN 0.814 nan 8.360 nan 0.000 0.412 423 L N 2.991 124.282 121.223 0.113 0.000 2.322 423 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 423 L C -0.567 176.405 176.870 0.169 0.000 1.036 423 L CA -0.537 54.422 54.840 0.199 0.000 0.807 423 L CB 1.562 43.750 42.059 0.215 0.000 1.226 423 L HN 0.386 nan 8.230 nan 0.000 0.433 424 Q N 3.320 123.232 119.800 0.187 0.000 2.304 424 Q HA 0.256 4.595 4.340 -0.000 0.000 0.270 424 Q C -1.065 174.953 176.000 0.030 0.000 1.035 424 Q CA -0.393 55.475 55.803 0.108 0.000 0.781 424 Q CB 2.413 31.183 28.738 0.054 0.000 1.261 424 Q HN 0.556 nan 8.270 nan 0.000 0.444 425 E N 3.248 123.392 120.200 -0.093 0.000 2.316 425 E HA 0.162 4.512 4.350 -0.000 0.000 0.275 425 E C 0.019 176.449 176.600 -0.283 0.000 1.029 425 E CA 0.185 56.303 56.400 -0.470 0.000 0.871 425 E CB 0.590 30.072 29.700 -0.362 0.000 1.022 425 E HN 0.593 nan 8.360 nan 0.000 0.418 426 L N 3.743 124.770 121.223 -0.327 0.000 2.663 426 L HA 0.284 4.624 4.340 -0.000 0.000 0.218 426 L C 0.763 177.549 176.870 -0.139 0.000 1.043 426 L CA -0.339 54.406 54.840 -0.158 0.000 0.876 426 L CB 0.051 42.056 42.059 -0.090 0.000 1.263 426 L HN 0.675 nan 8.230 nan 0.000 0.486 427 K N 1.126 121.420 120.400 -0.176 0.000 1.009 427 K HA -0.286 4.034 4.320 -0.000 0.000 0.792 427 K C -0.100 176.482 176.600 -0.030 0.000 2.000 427 K CA 1.203 57.433 56.287 -0.094 0.000 1.316 427 K CB -0.376 32.077 32.500 -0.080 0.000 2.454 427 K HN 0.482 nan 8.250 nan 0.000 0.347 428 E N -0.301 119.896 120.200 -0.005 0.000 5.467 428 E HA -0.256 4.094 4.350 -0.000 0.000 0.185 428 E C -0.964 175.655 176.600 0.032 0.000 1.436 428 E CA 0.932 57.338 56.400 0.011 0.000 2.377 428 E CB -1.150 28.553 29.700 0.006 0.000 1.975 428 E HN 0.978 nan 8.360 nan 0.000 0.496 429 D N -0.450 119.969 120.400 0.032 0.000 11.016 429 D HA -0.096 4.544 4.640 -0.000 0.000 0.361 429 D C -1.353 174.960 176.300 0.023 0.000 3.114 429 D CA 1.630 55.657 54.000 0.046 0.000 2.623 429 D CB -0.088 40.761 40.800 0.082 0.000 1.149 429 D HN 0.520 nan 8.370 nan 0.000 0.935 430 D N 0.344 120.742 120.400 -0.003 0.000 2.175 430 D HA 0.399 5.039 4.640 -0.000 0.000 0.248 430 D C -0.206 176.016 176.300 -0.129 0.000 1.047 430 D CA -0.215 53.678 54.000 -0.178 0.000 0.883 430 D CB 0.842 41.512 40.800 -0.216 0.000 1.180 430 D HN 0.305 nan 8.370 nan 0.000 0.438 431 Y N -0.173 119.973 120.300 -0.257 0.000 2.549 431 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 431 Y C -1.530 174.112 175.900 -0.429 0.000 1.053 431 Y CA -1.211 56.796 58.100 -0.154 0.000 1.105 431 Y CB 0.718 39.146 38.460 -0.053 0.000 1.258 431 Y HN 0.186 nan 8.280 nan 0.000 0.478 432 Y N 0.948 121.456 120.300 0.347 0.000 2.373 432 Y HA 0.732 5.282 4.550 -0.001 0.000 0.336 432 Y C 0.267 176.353 175.900 0.310 0.000 0.979 432 Y CA -1.122 57.132 58.100 0.257 0.000 1.080 432 Y CB 2.310 40.870 38.460 0.168 0.000 1.190 432 Y HN 1.063 nan 8.280 nan 0.000 0.446 433 G N 2.751 111.774 108.800 0.371 0.000 2.605 433 G HA2 0.764 4.724 3.960 -0.000 0.000 0.296 433 G HA3 0.764 4.724 3.960 -0.000 0.000 0.296 433 G C -1.433 173.602 174.900 0.225 0.000 1.304 433 G CA -1.073 44.213 45.100 0.309 0.000 0.941 433 G HN 0.704 nan 8.290 nan 0.000 0.475 434 I N -1.125 119.562 120.570 0.195 0.000 2.545 434 I HA 0.773 4.943 4.170 -0.000 0.000 0.292 434 I C -0.577 175.580 176.117 0.067 0.000 1.040 434 I CA -0.779 60.558 61.300 0.060 0.000 1.068 434 I CB 2.521 40.462 38.000 -0.099 0.000 1.251 434 I HN 0.531 nan 8.210 nan 0.000 0.424 435 T N 6.239 120.822 114.554 0.048 0.000 2.779 435 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 435 T C -0.265 174.454 174.700 0.033 0.000 0.987 435 T CA -0.599 61.545 62.100 0.074 0.000 0.966 435 T CB 1.042 69.966 68.868 0.094 0.000 0.933 435 T HN 0.624 nan 8.240 nan 0.000 0.442 436 L N 3.316 124.563 121.223 0.041 0.000 2.468 436 L HA 0.461 4.801 4.340 -0.000 0.000 0.254 436 L C 1.236 178.089 176.870 -0.027 0.000 1.171 436 L CA -1.202 53.622 54.840 -0.028 0.000 0.809 436 L CB 0.683 42.706 42.059 -0.059 0.000 1.155 436 L HN 0.844 nan 8.230 nan 0.000 0.473 437 S N -1.250 114.399 115.700 -0.085 0.000 2.573 437 S HA -0.049 4.421 4.470 -0.000 0.000 0.277 437 S C 0.530 175.036 174.600 -0.157 0.000 1.346 437 S CA -0.632 57.523 58.200 -0.075 0.000 1.034 437 S CB 1.033 64.194 63.200 -0.066 0.000 0.879 437 S HN 0.668 nan 8.310 nan 0.000 0.528 438 D N 0.455 120.852 120.400 -0.006 0.000 2.269 438 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 438 D C 1.326 177.611 176.300 -0.024 0.000 0.963 438 D CA 0.763 54.820 54.000 0.095 0.000 0.864 438 D CB -0.239 40.667 40.800 0.176 0.000 0.936 438 D HN 0.804 nan 8.370 nan 0.000 0.505 439 D N -0.289 120.079 120.400 -0.054 0.000 2.218 439 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 439 D C 0.769 177.017 176.300 -0.087 0.000 0.976 439 D CA 0.638 54.612 54.000 -0.043 0.000 0.853 439 D CB 0.163 40.942 40.800 -0.035 0.000 0.939 439 D HN 0.113 nan 8.370 nan 0.000 0.481 440 S N -0.793 114.789 115.700 -0.196 0.000 2.707 440 S HA 0.214 4.684 4.470 -0.000 0.000 0.276 440 S C -0.224 174.206 174.600 -0.283 0.000 1.179 440 S CA -0.732 57.342 58.200 -0.212 0.000 0.992 440 S CB 1.397 64.469 63.200 -0.212 0.000 1.030 440 S HN 0.196 nan 8.310 nan 0.000 0.554 441 D N -0.901 119.426 120.400 -0.122 0.000 2.393 441 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 441 D C -0.066 176.215 176.300 -0.032 0.000 1.192 441 D CA -0.442 53.556 54.000 -0.004 0.000 0.882 441 D CB -0.217 40.605 40.800 0.035 0.000 1.038 441 D HN 0.624 nan 8.370 nan 0.000 0.499 442 H N 2.010 121.081 119.070 0.003 0.000 3.298 442 H HA -0.006 4.550 4.556 -0.000 0.000 0.275 442 H C -0.082 175.181 175.328 -0.109 0.000 1.047 442 H CA 0.637 56.639 56.048 -0.075 0.000 1.250 442 H CB -0.435 29.216 29.762 -0.185 0.000 1.303 442 H HN 0.476 nan 8.280 nan 0.000 0.722 443 Q N 0.282 120.134 119.800 0.086 0.000 2.387 443 Q HA 0.523 4.863 4.340 -0.000 0.000 0.273 443 Q C -0.772 175.337 176.000 0.182 0.000 1.089 443 Q CA -1.084 54.761 55.803 0.071 0.000 0.824 443 Q CB 2.526 31.285 28.738 0.034 0.000 1.367 443 Q HN 0.333 nan 8.270 nan 0.000 0.443 444 F N -1.646 118.295 119.950 -0.015 0.000 2.789 444 F HA 0.645 5.172 4.527 -0.001 0.000 0.319 444 F C -1.927 173.843 175.800 -0.049 0.000 1.168 444 F CA -1.438 56.541 58.000 -0.036 0.000 0.934 444 F CB 0.927 39.897 39.000 -0.050 0.000 1.375 444 F HN 0.267 nan 8.300 nan 0.000 0.480 445 L N 3.062 124.331 121.223 0.077 0.000 2.282 445 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 445 L C -0.182 176.660 176.870 -0.047 0.000 1.033 445 L CA -0.818 53.995 54.840 -0.046 0.000 0.807 445 L CB 1.438 43.504 42.059 0.011 0.000 1.209 445 L HN 0.568 nan 8.230 nan 0.000 0.423 446 L N 1.879 122.982 121.223 -0.200 0.000 2.475 446 L HA 0.189 4.529 4.340 -0.000 0.000 0.250 446 L C 1.680 178.479 176.870 -0.117 0.000 1.224 446 L CA -0.054 54.659 54.840 -0.212 0.000 0.821 446 L CB 0.542 42.400 42.059 -0.335 0.000 1.141 446 L HN 0.805 nan 8.230 nan 0.000 0.494 447 A N 0.907 123.659 122.820 -0.113 0.000 2.125 447 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 447 A C 1.446 178.976 177.584 -0.090 0.000 1.156 447 A CA 1.580 53.566 52.037 -0.086 0.000 0.671 447 A CB -0.794 18.155 19.000 -0.084 0.000 0.794 447 A HN 0.898 nan 8.150 nan 0.000 0.459 448 N N -1.284 117.351 118.700 -0.107 0.000 2.322 448 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 448 N C 0.360 175.797 175.510 -0.121 0.000 1.126 448 N CA 0.662 53.635 53.050 -0.129 0.000 0.845 448 N CB -0.185 38.214 38.487 -0.147 0.000 0.976 448 N HN 0.601 nan 8.380 nan 0.000 0.475 449 Q N -2.119 117.646 119.800 -0.058 0.000 2.360 449 Q HA -0.120 4.220 4.340 -0.000 0.000 0.192 449 Q C -0.933 175.126 176.000 0.099 0.000 0.615 449 Q CA 0.702 56.523 55.803 0.029 0.000 1.355 449 Q CB -1.876 26.910 28.738 0.080 0.000 1.324 449 Q HN 0.233 nan 8.270 nan 0.000 0.885 450 V N 2.020 121.962 119.914 0.046 0.000 2.529 450 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 450 V C 0.805 176.885 176.094 -0.024 0.000 1.028 450 V CA 0.235 62.609 62.300 0.123 0.000 1.074 450 V CB 1.258 33.158 31.823 0.129 0.000 0.958 450 V HN 0.079 nan 8.190 nan 0.000 0.481 451 V N 7.250 127.176 119.914 0.020 0.000 2.439 451 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 451 V C 0.224 176.228 176.094 -0.151 0.000 1.040 451 V CA 0.095 62.350 62.300 -0.076 0.000 1.002 451 V CB 0.919 32.724 31.823 -0.030 0.000 1.000 451 V HN 0.754 nan 8.190 nan 0.000 0.477 452 V N 2.350 122.076 119.914 -0.312 0.000 3.046 452 V HA 0.648 4.768 4.120 -0.000 0.000 0.316 452 V C -0.387 175.547 176.094 -0.267 0.000 1.104 452 V CA -0.869 61.259 62.300 -0.287 0.000 1.006 452 V CB 2.084 33.679 31.823 -0.379 0.000 1.058 452 V HN 0.818 nan 8.190 nan 0.000 0.440 453 H N 2.005 120.996 119.070 -0.131 0.000 2.533 453 H HA 0.459 5.015 4.556 -0.001 0.000 0.343 453 H C 0.347 175.788 175.328 0.189 0.000 1.160 453 H CA -0.411 55.617 56.048 -0.034 0.000 1.218 453 H CB 1.705 31.369 29.762 -0.162 0.000 1.566 453 H HN 0.962 nan 8.280 nan 0.000 0.522 454 N N 0.000 118.599 118.700 -0.168 0.000 1.763 454 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 454 N CA 0.000 53.175 53.050 0.208 0.000 0.885 454 N CB 0.000 38.495 38.487 0.013 0.000 1.341 454 N HN 0.000 nan 8.380 nan 0.000 0.667