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 1dfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE CFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKSQHRAHK SDSSREVPEL LKFTCNATHE LVVRTPRSVR RLSRTIKGVE DATA SEQUENCE YFEVITFEMG QKKAPDGRIV ELVKEVSKSY PISEXXXXXX XXXXXXXXXX DATA SEQUENCE XKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQXXXXXL DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKXXXXXXX XXXXXXXXXX XXXXXXXXXX NTENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPAKV DMNGTKHKIS 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 0.000 174.497 174.990 -0.822 0.000 1.270 1 C CA 0.000 58.631 59.018 -0.645 0.000 1.963 1 C CB 0.000 27.410 27.740 -0.551 0.000 2.134 2 F N -2.085 117.916 119.950 0.086 0.000 2.565 2 F HA 0.364 nan 4.527 nan 0.000 0.313 2 F C -0.900 175.035 175.800 0.225 0.000 1.091 2 F CA -1.821 56.233 58.000 0.089 0.000 0.915 2 F CB 3.639 42.647 39.000 0.013 0.000 1.208 2 F HN -0.722 7.690 8.300 0.186 0.000 0.453 3 A N 2.053 125.088 122.820 0.357 0.000 2.455 3 A HA -0.042 nan 4.320 nan 0.000 0.244 3 A C -1.064 176.619 177.584 0.165 0.000 1.099 3 A CA 0.243 52.446 52.037 0.277 0.000 0.786 3 A CB 0.524 19.640 19.000 0.193 0.000 1.051 3 A HN 0.593 8.842 8.150 0.352 0.112 0.508 4 K N 0.657 121.106 120.400 0.081 0.000 2.339 4 K HA -0.232 nan 4.320 nan 0.000 0.286 4 K C 0.734 177.247 176.600 -0.145 0.000 1.050 4 K CA 0.738 56.888 56.287 -0.229 0.000 0.956 4 K CB 0.178 32.634 32.500 -0.073 0.000 0.990 4 K HN 0.323 8.678 8.250 0.175 0.000 0.475 5 G N 5.746 114.419 108.800 -0.211 0.000 2.192 5 G HA2 -0.274 nan 3.960 nan 0.000 0.193 5 G HA3 -0.274 nan 3.960 nan 0.000 0.193 5 G C -0.827 174.016 174.900 -0.095 0.000 0.999 5 G CA -0.308 44.719 45.100 -0.122 0.000 0.659 5 G HN 0.451 8.757 8.290 -0.337 -0.218 0.503 6 T N 4.276 118.774 114.554 -0.093 0.000 2.817 6 T HA -0.158 nan 4.350 nan 0.000 0.295 6 T C -0.448 174.167 174.700 -0.142 0.000 0.958 6 T CA 1.621 63.659 62.100 -0.104 0.000 1.157 6 T CB -0.203 68.584 68.868 -0.135 0.000 0.898 6 T HN -0.507 7.672 8.240 -0.102 0.000 0.536 7 N N 5.396 124.021 118.700 -0.126 0.000 2.488 7 N HA 0.474 nan 4.740 nan 0.000 0.274 7 N C -0.872 174.559 175.510 -0.133 0.000 1.111 7 N CA 0.685 53.667 53.050 -0.115 0.000 0.974 7 N CB 1.259 39.692 38.487 -0.090 0.000 1.089 7 N HN 0.197 8.513 8.380 -0.107 0.000 0.465 8 V N -0.564 119.289 119.914 -0.101 0.000 2.919 8 V HA 0.861 nan 4.120 nan 0.000 0.316 8 V C -1.913 174.158 176.094 -0.039 0.000 1.077 8 V CA -2.894 59.373 62.300 -0.055 0.000 0.977 8 V CB 3.369 35.203 31.823 0.018 0.000 1.039 8 V HN 0.557 8.691 8.190 -0.092 0.000 0.441 9 L N 1.728 122.946 121.223 -0.008 0.000 2.292 9 L HA 0.718 nan 4.340 nan 0.000 0.284 9 L C -0.767 176.081 176.870 -0.037 0.000 1.065 9 L CA -0.741 54.082 54.840 -0.029 0.000 0.806 9 L CB 1.592 43.635 42.059 -0.027 0.000 1.175 9 L HN -0.306 7.941 8.230 0.028 0.000 0.431 10 M N 3.470 123.025 119.600 -0.075 0.000 2.314 10 M HA 0.275 nan 4.480 nan 0.000 0.342 10 M C 0.822 177.024 176.300 -0.164 0.000 1.171 10 M CA -3.228 52.012 55.300 -0.099 0.000 1.098 10 M CB -0.253 32.294 32.600 -0.088 0.000 1.559 10 M HN 1.026 9.176 8.290 -0.077 0.094 0.459 11 A N 4.072 126.794 122.820 -0.163 0.000 2.148 11 A HA -0.340 nan 4.320 nan 0.000 0.222 11 A C 0.635 177.945 177.584 -0.458 0.000 1.161 11 A CA 2.763 54.658 52.037 -0.236 0.000 0.662 11 A CB -0.475 18.445 19.000 -0.133 0.000 0.799 11 A HN 0.739 8.662 8.150 -0.120 0.155 0.466 12 D N -4.424 115.751 120.400 -0.375 0.000 2.368 12 D HA 0.111 nan 4.640 nan 0.000 0.218 12 D C 0.141 176.191 176.300 -0.417 0.000 1.112 12 D CA -0.678 53.084 54.000 -0.397 0.000 0.834 12 D CB 0.220 40.980 40.800 -0.068 0.000 0.953 12 D HN -0.353 7.814 8.370 -0.234 0.062 0.505 13 G N -0.747 107.757 108.800 -0.493 0.000 2.148 13 G HA2 -0.430 nan 3.960 nan 0.000 0.254 13 G HA3 -0.430 nan 3.960 nan 0.000 0.254 13 G C -0.622 174.249 174.900 -0.048 0.000 0.981 13 G CA 0.503 45.491 45.100 -0.187 0.000 0.670 13 G HN 0.416 8.178 8.290 -0.551 0.198 0.528 14 S N -0.204 115.456 115.700 -0.068 0.000 2.616 14 S HA 0.204 nan 4.470 nan 0.000 0.277 14 S C -1.433 173.139 174.600 -0.046 0.000 1.234 14 S CA -0.954 57.226 58.200 -0.034 0.000 1.028 14 S CB 1.614 64.795 63.200 -0.031 0.000 0.988 14 S HN -0.733 7.454 8.310 -0.117 0.053 0.522 15 I N 0.985 121.532 120.570 -0.039 0.000 2.441 15 I HA 0.516 nan 4.170 nan 0.000 0.295 15 I C -1.349 174.738 176.117 -0.050 0.000 0.994 15 I CA -0.595 60.676 61.300 -0.048 0.000 1.144 15 I CB 1.850 39.820 38.000 -0.050 0.000 1.314 15 I HN 0.090 8.283 8.210 -0.029 0.000 0.445 16 E N 6.703 126.868 120.200 -0.058 0.000 2.352 16 E HA 0.287 nan 4.350 nan 0.000 0.280 16 E C -1.726 174.829 176.600 -0.074 0.000 0.930 16 E CA -1.490 54.874 56.400 -0.060 0.000 0.765 16 E CB 3.364 33.031 29.700 -0.055 0.000 1.219 16 E HN 0.027 8.349 8.360 -0.063 0.000 0.434 17 C N 4.490 123.744 119.300 -0.078 0.000 2.679 17 C HA 0.099 nan 4.460 nan 0.000 0.417 17 C C 1.921 176.846 174.990 -0.108 0.000 1.302 17 C CA 0.830 59.787 59.018 -0.102 0.000 1.973 17 C CB -0.351 27.322 27.740 -0.111 0.000 2.715 17 C HN 0.597 8.785 8.230 -0.069 0.000 0.628 18 I N 4.573 125.065 120.570 -0.129 0.000 2.248 18 I HA -0.451 nan 4.170 nan 0.000 0.248 18 I C 0.860 176.940 176.117 -0.063 0.000 1.107 18 I CA 3.046 64.295 61.300 -0.086 0.000 1.373 18 I CB 0.214 38.187 38.000 -0.045 0.000 1.055 18 I HN 0.754 8.788 8.210 -0.147 0.088 0.418 19 E N -2.869 117.221 120.200 -0.184 0.000 2.285 19 E HA -0.250 nan 4.350 nan 0.000 0.194 19 E C 0.286 176.883 176.600 -0.005 0.000 0.997 19 E CA 2.248 58.589 56.400 -0.100 0.000 0.845 19 E CB -0.929 28.583 29.700 -0.313 0.000 0.782 19 E HN 0.472 8.646 8.360 -0.275 0.021 0.491 20 N N -1.392 117.285 118.700 -0.039 0.000 2.268 20 N HA 0.077 nan 4.740 nan 0.000 0.204 20 N C -0.685 174.814 175.510 -0.018 0.000 1.124 20 N CA -0.076 52.962 53.050 -0.021 0.000 0.838 20 N CB 0.459 38.926 38.487 -0.033 0.000 0.994 20 N HN -0.524 7.703 8.380 -0.069 0.112 0.489 21 I N 0.836 121.397 120.570 -0.015 0.000 2.577 21 I HA 0.015 nan 4.170 nan 0.000 0.305 21 I C -1.682 174.430 176.117 -0.009 0.000 0.986 21 I CA -0.506 60.778 61.300 -0.026 0.000 1.189 21 I CB 1.496 39.465 38.000 -0.052 0.000 1.355 21 I HN -0.883 7.243 8.210 -0.007 0.080 0.476 22 E N 1.764 121.951 120.200 -0.021 0.000 2.416 22 E HA 0.281 nan 4.350 nan 0.000 0.273 22 E C -0.885 175.699 176.600 -0.027 0.000 0.935 22 E CA -2.278 54.114 56.400 -0.013 0.000 0.784 22 E CB 2.710 32.405 29.700 -0.008 0.000 1.301 22 E HN -0.190 8.496 8.360 -0.032 -0.345 0.454 23 V N -0.091 119.810 119.914 -0.021 0.000 2.843 23 V HA -0.374 nan 4.120 nan 0.000 0.305 23 V C 0.940 177.018 176.094 -0.028 0.000 1.120 23 V CA 2.382 64.666 62.300 -0.026 0.000 1.254 23 V CB -1.329 30.484 31.823 -0.017 0.000 0.901 23 V HN 0.412 8.594 8.190 -0.013 0.000 0.503 24 G N 6.665 115.445 108.800 -0.033 0.000 2.317 24 G HA2 -0.398 nan 3.960 nan 0.000 0.227 24 G HA3 -0.398 nan 3.960 nan 0.000 0.227 24 G C -0.198 174.679 174.900 -0.038 0.000 1.042 24 G CA -0.130 44.953 45.100 -0.029 0.000 0.623 24 G HN 0.772 8.931 8.290 -0.038 0.107 0.509 25 N N 2.039 120.711 118.700 -0.047 0.000 2.454 25 N HA -0.137 nan 4.740 nan 0.000 0.254 25 N C -1.431 174.035 175.510 -0.074 0.000 1.228 25 N CA 1.051 54.066 53.050 -0.057 0.000 0.900 25 N CB 0.662 39.110 38.487 -0.065 0.000 1.089 25 N HN -0.301 7.954 8.380 -0.044 0.099 0.449 26 K N 0.722 121.079 120.400 -0.073 0.000 2.339 26 K HA 0.255 nan 4.320 nan 0.000 0.264 26 K C -0.729 175.813 176.600 -0.097 0.000 0.986 26 K CA -0.973 55.266 56.287 -0.080 0.000 0.866 26 K CB 1.461 33.926 32.500 -0.057 0.000 1.103 26 K HN 0.069 8.280 8.250 -0.065 0.000 0.441 27 V N 0.674 120.515 119.914 -0.121 0.000 3.336 27 V HA 0.623 nan 4.120 nan 0.000 0.304 27 V C -0.656 175.416 176.094 -0.037 0.000 1.073 27 V CA -2.524 59.714 62.300 -0.103 0.000 1.074 27 V CB 1.241 32.934 31.823 -0.217 0.000 1.161 27 V HN -0.191 7.914 8.190 -0.142 0.000 0.460 28 M N 1.220 120.827 119.600 0.011 0.000 2.108 28 M HA 0.378 nan 4.480 nan 0.000 0.354 28 M C -0.611 175.735 176.300 0.076 0.000 1.229 28 M CA -1.062 54.238 55.300 -0.000 0.000 1.081 28 M CB 1.757 34.331 32.600 -0.044 0.000 1.606 28 M HN 0.243 8.561 8.290 0.047 0.000 0.467 29 G N 3.002 111.835 108.800 0.055 0.000 2.547 29 G HA2 0.290 nan 3.960 nan 0.000 0.291 29 G HA3 0.290 nan 3.960 nan 0.000 0.291 29 G C 0.258 175.189 174.900 0.050 0.000 1.211 29 G CA -1.366 43.777 45.100 0.072 0.000 0.950 29 G HN 0.464 8.769 8.290 0.025 0.000 0.504 30 K N 0.033 120.458 120.400 0.042 0.000 2.074 30 K HA -0.409 nan 4.320 nan 0.000 0.209 30 K C 0.754 177.377 176.600 0.040 0.000 1.048 30 K CA 3.611 59.918 56.287 0.033 0.000 0.926 30 K CB -0.166 32.348 32.500 0.024 0.000 0.713 30 K HN 0.583 8.859 8.250 0.044 0.000 0.444 31 D N -6.493 113.931 120.400 0.040 0.000 2.349 31 D HA -0.078 nan 4.640 nan 0.000 0.224 31 D C 0.703 177.040 176.300 0.062 0.000 1.029 31 D CA -0.816 53.210 54.000 0.043 0.000 0.879 31 D CB -1.037 39.783 40.800 0.034 0.000 0.906 31 D HN -0.317 8.055 8.370 0.037 0.020 0.528 32 G N -0.004 108.842 108.800 0.076 0.000 2.157 32 G HA2 -0.432 nan 3.960 nan 0.000 0.248 32 G HA3 -0.432 nan 3.960 nan 0.000 0.248 32 G C -0.631 174.343 174.900 0.123 0.000 0.979 32 G CA 0.246 45.421 45.100 0.125 0.000 0.650 32 G HN -0.392 7.867 8.290 0.062 0.068 0.529 33 R N -0.244 120.298 120.500 0.071 0.000 2.604 33 R HA 0.494 nan 4.340 nan 0.000 0.287 33 R C -2.466 173.847 176.300 0.022 0.000 0.970 33 R CA -3.352 52.781 56.100 0.055 0.000 0.946 33 R CB 0.611 30.939 30.300 0.046 0.000 1.127 33 R HN -0.489 7.987 8.270 0.058 -0.171 0.473 34 P HA 0.102 nan 4.420 nan 0.000 0.269 34 P C -1.250 176.047 177.300 -0.006 0.000 1.209 34 P CA 0.007 63.098 63.100 -0.015 0.000 0.776 34 P CB 0.684 32.373 31.700 -0.018 0.000 0.876 35 R N 2.758 123.248 120.500 -0.017 0.000 2.797 35 R HA 0.347 nan 4.340 nan 0.000 0.251 35 R C -1.578 174.695 176.300 -0.045 0.000 1.107 35 R CA -3.027 53.063 56.100 -0.018 0.000 1.084 35 R CB 2.619 32.915 30.300 -0.008 0.000 1.205 35 R HN 0.284 8.536 8.270 -0.031 0.000 0.515 36 E N -1.416 118.756 120.200 -0.046 0.000 2.216 36 E HA 0.135 nan 4.350 nan 0.000 0.260 36 E C -1.040 175.519 176.600 -0.067 0.000 0.880 36 E CA -1.634 54.736 56.400 -0.050 0.000 0.765 36 E CB 0.859 30.544 29.700 -0.025 0.000 1.174 36 E HN 0.046 8.384 8.360 -0.036 0.000 0.417 37 V N 4.152 124.015 119.914 -0.086 0.000 2.415 37 V HA 0.182 nan 4.120 nan 0.000 0.267 37 V C 0.127 176.190 176.094 -0.052 0.000 1.042 37 V CA 0.846 63.091 62.300 -0.092 0.000 1.000 37 V CB -1.063 30.695 31.823 -0.108 0.000 1.015 37 V HN 0.229 8.369 8.190 -0.084 0.000 0.478 38 I N 1.719 122.265 120.570 -0.040 0.000 4.009 38 I HA 0.377 nan 4.170 nan 0.000 0.331 38 I C -1.049 175.058 176.117 -0.015 0.000 1.462 38 I CA -0.385 60.902 61.300 -0.022 0.000 1.117 38 I CB 0.711 38.703 38.000 -0.012 0.000 1.091 38 I HN 0.885 9.068 8.210 -0.046 0.000 0.410 39 K N -0.423 119.968 120.400 -0.016 0.000 2.675 39 K HA 0.142 nan 4.320 nan 0.000 0.280 39 K C -2.599 174.005 176.600 0.005 0.000 0.993 39 K CA -0.231 56.054 56.287 -0.003 0.000 0.863 39 K CB 3.639 36.139 32.500 0.001 0.000 1.438 39 K HN -0.573 7.602 8.250 -0.027 0.058 0.389 40 L N 2.568 123.803 121.223 0.020 0.000 2.492 40 L HA 0.390 nan 4.340 nan 0.000 0.258 40 L C -2.427 174.473 176.870 0.050 0.000 1.028 40 L CA -2.337 52.531 54.840 0.045 0.000 0.900 40 L CB -0.103 41.983 42.059 0.045 0.000 1.191 40 L HN 0.222 8.461 8.230 0.015 0.000 0.459 41 P HA 0.124 nan 4.420 nan 0.000 0.281 41 P C -1.471 175.888 177.300 0.098 0.000 1.249 41 P CA -0.757 62.400 63.100 0.093 0.000 0.810 41 P CB 0.723 32.507 31.700 0.139 0.000 1.008 42 R N -0.865 119.617 120.500 -0.031 0.000 2.885 42 R HA 0.667 nan 4.340 nan 0.000 0.260 42 R C -1.402 174.413 176.300 -0.809 0.000 1.107 42 R CA -1.958 53.914 56.100 -0.380 0.000 0.978 42 R CB 3.260 33.321 30.300 -0.399 0.000 1.227 42 R HN 0.059 8.315 8.270 -0.022 0.000 0.473 43 G N -2.850 105.197 108.800 -1.255 0.000 2.345 43 G HA2 -0.074 nan 3.960 nan 0.000 0.285 43 G HA3 -0.074 nan 3.960 nan 0.000 0.285 43 G C -3.306 171.106 174.900 -0.813 0.000 1.297 43 G CA 0.219 44.676 45.100 -1.073 0.000 0.875 43 G HN -0.514 7.133 8.290 -1.071 0.000 0.506 44 R N 0.049 120.353 120.500 -0.326 0.000 2.594 44 R HA 0.698 nan 4.340 nan 0.000 0.265 44 R C -2.079 174.276 176.300 0.091 0.000 1.070 44 R CA -0.869 55.189 56.100 -0.070 0.000 0.909 44 R CB 2.389 32.639 30.300 -0.084 0.000 1.243 44 R HN 0.236 8.389 8.270 -0.196 0.000 0.455 45 E N 1.014 121.299 120.200 0.142 0.000 1.824 45 E HA 0.173 nan 4.350 nan 0.000 0.224 45 E C -2.199 174.463 176.600 0.103 0.000 1.787 45 E CA -0.754 55.721 56.400 0.125 0.000 1.066 45 E CB 2.788 32.585 29.700 0.161 0.000 1.445 45 E HN 0.260 8.765 8.360 0.146 -0.057 0.599 46 T N 2.464 117.069 114.554 0.084 0.000 2.928 46 T HA 0.061 nan 4.350 nan 0.000 0.305 46 T C -0.527 174.216 174.700 0.072 0.000 1.035 46 T CA 1.732 63.845 62.100 0.022 0.000 1.145 46 T CB -0.050 68.817 68.868 -0.003 0.000 0.963 46 T HN 0.296 8.592 8.240 0.093 0.000 0.545 47 M N 3.067 122.663 119.600 -0.007 0.000 2.598 47 M HA 0.674 nan 4.480 nan 0.000 0.317 47 M C -1.514 174.781 176.300 -0.007 0.000 1.179 47 M CA -2.184 53.173 55.300 0.096 0.000 0.936 47 M CB 3.753 36.414 32.600 0.103 0.000 1.713 47 M HN -0.111 8.129 8.290 -0.083 0.000 0.460 48 Y N -0.893 119.436 120.300 0.048 0.000 2.485 48 Y HA 0.364 nan 4.550 nan 0.000 0.345 48 Y C -1.350 174.558 175.900 0.013 0.000 0.998 48 Y CA -1.460 56.657 58.100 0.030 0.000 1.059 48 Y CB 3.174 41.649 38.460 0.024 0.000 1.234 48 Y HN 0.637 9.133 8.280 0.359 0.000 0.461 49 S N 1.207 116.996 115.700 0.149 0.000 2.422 49 S HA 0.491 nan 4.470 nan 0.000 0.298 49 S C -1.192 173.404 174.600 -0.006 0.000 1.118 49 S CA -0.894 57.338 58.200 0.053 0.000 1.083 49 S CB 0.550 63.773 63.200 0.039 0.000 0.971 49 S HN 0.309 8.601 8.310 0.147 0.106 0.478 50 V N 8.524 128.318 119.914 -0.200 0.000 2.398 50 V HA 0.594 nan 4.120 nan 0.000 0.286 50 V C -2.101 173.877 176.094 -0.193 0.000 1.026 50 V CA -0.656 61.455 62.300 -0.315 0.000 0.868 50 V CB 1.709 32.912 31.823 -1.034 0.000 0.982 50 V HN 0.793 8.839 8.190 -0.240 0.000 0.443 51 V N 7.255 127.183 119.914 0.023 0.000 2.888 51 V HA 0.635 nan 4.120 nan 0.000 0.309 51 V C -2.586 173.635 176.094 0.211 0.000 1.114 51 V CA -2.124 60.218 62.300 0.071 0.000 0.940 51 V CB 4.681 36.526 31.823 0.037 0.000 1.021 51 V HN 0.561 8.817 8.190 0.109 0.000 0.426 52 Q N 6.369 126.291 119.800 0.203 0.000 2.361 52 Q HA -0.083 nan 4.340 nan 0.000 0.276 52 Q C -0.820 175.302 176.000 0.203 0.000 1.022 52 Q CA 0.532 56.523 55.803 0.313 0.000 0.898 52 Q CB 1.277 30.111 28.738 0.160 0.000 1.246 52 Q HN 0.044 8.364 8.270 0.083 0.000 0.410 53 K N 6.379 126.921 120.400 0.237 0.000 2.379 53 K HA -0.100 nan 4.320 nan 0.000 0.284 53 K C -1.088 175.583 176.600 0.117 0.000 1.044 53 K CA 0.808 57.182 56.287 0.144 0.000 0.974 53 K CB 0.385 32.963 32.500 0.130 0.000 0.962 53 K HN 0.290 8.615 8.250 0.331 0.123 0.474 54 S N 2.162 117.901 115.700 0.065 0.000 2.546 54 S HA 0.206 nan 4.470 nan 0.000 0.274 54 S C 0.203 174.848 174.600 0.075 0.000 1.121 54 S CA -1.000 57.228 58.200 0.048 0.000 0.887 54 S CB 2.133 65.293 63.200 -0.066 0.000 1.094 54 S HN 0.039 8.379 8.310 0.051 0.000 0.474 55 Q N 2.278 122.196 119.800 0.197 0.000 2.508 55 Q HA -0.156 nan 4.340 nan 0.000 0.214 55 Q C -0.605 175.594 176.000 0.332 0.000 0.979 55 Q CA 1.753 57.709 55.803 0.255 0.000 0.911 55 Q CB 0.142 29.018 28.738 0.230 0.000 0.969 55 Q HN 0.490 8.898 8.270 0.231 0.000 0.504 56 H N -4.933 114.164 119.070 0.045 0.000 3.681 56 H HA 0.198 nan 4.556 nan 0.000 0.332 56 H C -0.681 174.680 175.328 0.055 0.000 1.668 56 H CA -1.454 54.623 56.048 0.050 0.000 1.170 56 H CB 0.262 30.059 29.762 0.057 0.000 1.645 56 H HN -0.721 7.493 8.280 -0.002 0.065 0.703 57 R N -0.546 120.034 120.500 0.134 0.000 3.025 57 R HA -0.347 nan 4.340 nan 0.000 0.718 57 R C -0.190 176.132 176.300 0.035 0.000 0.243 57 R CA 1.237 57.386 56.100 0.083 0.000 2.194 57 R CB -0.471 29.897 30.300 0.112 0.000 0.639 57 R HN 0.275 8.718 8.270 0.288 0.000 0.691 58 A N -1.602 121.247 122.820 0.048 0.000 3.243 58 A HA -0.290 nan 4.320 nan 0.000 0.260 58 A C -0.596 177.013 177.584 0.042 0.000 1.365 58 A CA 0.270 52.318 52.037 0.018 0.000 0.771 58 A CB -1.714 17.271 19.000 -0.025 0.000 1.025 58 A HN 0.451 8.736 8.150 0.077 -0.088 0.527 59 H N 0.404 119.481 119.070 0.012 0.000 2.582 59 H HA 0.095 nan 4.556 nan 0.000 0.345 59 H C -0.903 174.431 175.328 0.009 0.000 1.104 59 H CA -0.153 55.903 56.048 0.013 0.000 1.390 59 H CB 1.063 30.837 29.762 0.019 0.000 1.461 59 H HN -0.152 8.607 8.280 0.219 -0.348 0.551 60 K N 3.666 123.942 120.400 -0.207 0.000 2.405 60 K HA -0.188 nan 4.320 nan 0.000 0.273 60 K C -1.175 175.194 176.600 -0.385 0.000 1.116 60 K CA 0.984 57.142 56.287 -0.216 0.000 1.155 60 K CB -0.268 32.201 32.500 -0.052 0.000 0.858 60 K HN 0.135 8.385 8.250 -0.001 0.000 0.477 61 S N 2.234 117.751 115.700 -0.306 0.000 2.645 61 S HA 0.183 nan 4.470 nan 0.000 0.268 61 S C -1.349 173.175 174.600 -0.128 0.000 1.110 61 S CA -0.884 57.179 58.200 -0.228 0.000 0.823 61 S CB 1.611 64.615 63.200 -0.328 0.000 1.091 61 S HN -0.053 8.119 8.310 -0.230 0.000 0.466 62 D N 0.325 120.682 120.400 -0.071 0.000 2.349 62 D HA 0.220 nan 4.640 nan 0.000 0.214 62 D C -0.903 175.380 176.300 -0.028 0.000 1.063 62 D CA 0.494 54.468 54.000 -0.042 0.000 0.847 62 D CB 0.293 41.079 40.800 -0.023 0.000 0.933 62 D HN 0.158 8.492 8.370 -0.060 0.000 0.513 63 S N 0.107 115.793 115.700 -0.023 0.000 2.457 63 S HA 0.274 nan 4.470 nan 0.000 0.289 63 S C 0.691 175.286 174.600 -0.008 0.000 1.163 63 S CA -0.534 57.666 58.200 0.000 0.000 1.078 63 S CB 1.238 64.455 63.200 0.028 0.000 0.987 63 S HN -0.714 7.525 8.310 -0.037 0.050 0.482 64 S N 3.353 119.048 115.700 -0.008 0.000 2.906 64 S HA -0.001 nan 4.470 nan 0.000 0.234 64 S C 1.123 175.714 174.600 -0.015 0.000 0.973 64 S CA 0.221 58.405 58.200 -0.027 0.000 1.036 64 S CB 0.022 63.198 63.200 -0.040 0.000 0.798 64 S HN 0.770 9.079 8.310 -0.002 0.000 0.498 65 R N 2.997 123.522 120.500 0.040 0.000 2.064 65 R HA -0.315 nan 4.340 nan 0.000 0.228 65 R C -0.039 176.346 176.300 0.142 0.000 1.144 65 R CA 2.376 58.545 56.100 0.116 0.000 0.932 65 R CB -0.019 30.357 30.300 0.126 0.000 0.833 65 R HN 0.057 8.227 8.270 0.040 0.123 0.429 66 E N -1.642 118.626 120.200 0.114 0.000 2.414 66 E HA -0.184 nan 4.350 nan 0.000 0.263 66 E C -0.926 175.701 176.600 0.046 0.000 1.000 66 E CA 0.172 56.649 56.400 0.128 0.000 0.914 66 E CB 0.523 30.299 29.700 0.126 0.000 0.948 66 E HN -0.216 8.201 8.360 0.096 0.000 0.444 67 V N 0.225 120.190 119.914 0.085 0.000 2.529 67 V HA 0.039 nan 4.120 nan 0.000 0.292 67 V C -1.705 174.359 176.094 -0.050 0.000 1.028 67 V CA -3.652 58.636 62.300 -0.019 0.000 1.074 67 V CB -0.789 31.086 31.823 0.087 0.000 0.958 67 V HN 0.215 8.523 8.190 0.196 0.000 0.481 68 P HA 0.333 nan 4.420 nan 0.000 0.285 68 P C -1.766 175.473 177.300 -0.102 0.000 1.269 68 P CA -1.608 61.437 63.100 -0.092 0.000 0.844 68 P CB 1.916 33.560 31.700 -0.093 0.000 1.094 69 E N 0.449 120.591 120.200 -0.096 0.000 2.146 69 E HA 0.242 nan 4.350 nan 0.000 0.282 69 E C -0.341 176.194 176.600 -0.108 0.000 0.989 69 E CA -0.766 55.573 56.400 -0.102 0.000 0.799 69 E CB 0.355 30.006 29.700 -0.081 0.000 1.088 69 E HN 0.327 8.637 8.360 -0.084 0.000 0.397 70 L N 4.914 126.054 121.223 -0.138 0.000 2.607 70 L HA 0.161 nan 4.340 nan 0.000 0.228 70 L C 0.263 177.019 176.870 -0.190 0.000 1.123 70 L CA -0.286 54.465 54.840 -0.148 0.000 0.890 70 L CB 0.140 42.105 42.059 -0.157 0.000 1.103 70 L HN 0.592 8.733 8.230 -0.149 0.000 0.468 71 L N 1.862 122.939 121.223 -0.243 0.000 2.556 71 L HA 0.129 nan 4.340 nan 0.000 0.245 71 L C -1.996 174.768 176.870 -0.177 0.000 1.174 71 L CA -0.605 54.016 54.840 -0.365 0.000 1.117 71 L CB -1.704 39.912 42.059 -0.738 0.000 1.409 71 L HN -0.733 7.526 8.230 -0.215 -0.158 0.411 72 K N -0.601 119.764 120.400 -0.058 0.000 2.542 72 K HA 0.681 nan 4.320 nan 0.000 0.259 72 K C -1.612 175.062 176.600 0.123 0.000 0.932 72 K CA -0.798 55.487 56.287 -0.004 0.000 0.820 72 K CB 3.260 35.743 32.500 -0.028 0.000 1.345 72 K HN -0.641 7.531 8.250 -0.058 0.042 0.432 73 F N -2.757 117.214 119.950 0.034 0.000 2.668 73 F HA 0.389 nan 4.527 nan 0.000 0.309 73 F C -2.267 173.591 175.800 0.097 0.000 1.117 73 F CA -1.760 56.269 58.000 0.048 0.000 0.951 73 F CB 2.678 41.704 39.000 0.043 0.000 1.323 73 F HN 0.584 8.744 8.300 -0.233 0.000 0.451 74 T N 3.050 117.879 114.554 0.458 0.000 2.786 74 T HA 0.622 nan 4.350 nan 0.000 0.283 74 T C -0.773 174.197 174.700 0.450 0.000 0.992 74 T CA -0.255 62.046 62.100 0.336 0.000 0.954 74 T CB 0.292 69.280 68.868 0.201 0.000 0.934 74 T HN 0.371 8.878 8.240 0.445 0.000 0.440 75 C N 3.590 123.099 119.300 0.348 0.000 2.803 75 C HA 1.003 nan 4.460 nan 0.000 0.389 75 C C -1.904 173.125 174.990 0.064 0.000 1.433 75 C CA -3.906 55.134 59.018 0.037 0.000 1.714 75 C CB 3.315 30.984 27.740 -0.118 0.000 2.106 75 C HN 0.386 8.803 8.230 0.312 0.000 0.480 76 N N -1.653 117.009 118.700 -0.063 0.000 2.472 76 N HA 0.346 nan 4.740 nan 0.000 0.289 76 N C 1.074 176.638 175.510 0.089 0.000 1.156 76 N CA -1.430 51.639 53.050 0.031 0.000 0.940 76 N CB 1.914 40.310 38.487 -0.151 0.000 1.200 76 N HN -0.226 7.933 8.380 -0.253 0.068 0.511 77 A N 0.218 123.159 122.820 0.202 0.000 1.954 77 A HA -0.395 nan 4.320 nan 0.000 0.222 77 A C 0.901 178.479 177.584 -0.011 0.000 1.199 77 A CA 3.887 56.032 52.037 0.180 0.000 0.657 77 A CB -0.433 18.723 19.000 0.259 0.000 0.823 77 A HN 0.413 8.703 8.150 0.233 0.000 0.463 78 T N -7.080 107.451 114.554 -0.037 0.000 3.235 78 T HA -0.038 nan 4.350 nan 0.000 0.251 78 T C 0.213 174.840 174.700 -0.122 0.000 1.060 78 T CA -1.046 61.005 62.100 -0.083 0.000 0.949 78 T CB -1.183 67.638 68.868 -0.077 0.000 1.020 78 T HN -0.292 7.909 8.240 -0.039 0.015 0.564 79 H N 3.557 122.510 119.070 -0.195 0.000 2.764 79 H HA -0.031 nan 4.556 nan 0.000 0.341 79 H C -1.257 173.964 175.328 -0.177 0.000 1.072 79 H CA 0.555 56.473 56.048 -0.217 0.000 1.444 79 H CB 1.599 31.210 29.762 -0.253 0.000 1.458 79 H HN 0.034 8.109 8.280 -0.018 0.195 0.572 80 E N 6.608 126.338 120.200 -0.785 0.000 2.001 80 E HA 0.165 nan 4.350 nan 0.000 0.279 80 E C -0.988 175.271 176.600 -0.568 0.000 1.045 80 E CA -1.132 54.915 56.400 -0.589 0.000 0.833 80 E CB 0.088 29.456 29.700 -0.555 0.000 1.077 80 E HN 0.404 8.157 8.360 -1.012 0.000 0.397 81 L N 4.335 125.355 121.223 -0.338 0.000 2.331 81 L HA 0.095 nan 4.340 nan 0.000 0.278 81 L C -0.695 175.978 176.870 -0.328 0.000 1.106 81 L CA -0.326 54.378 54.840 -0.226 0.000 0.824 81 L CB 0.661 42.566 42.059 -0.257 0.000 1.142 81 L HN 0.297 8.338 8.230 -0.314 0.000 0.443 82 V N 0.177 119.944 119.914 -0.246 0.000 2.368 82 V HA 0.517 nan 4.120 nan 0.000 0.266 82 V C -0.722 175.163 176.094 -0.348 0.000 1.045 82 V CA -1.816 60.329 62.300 -0.258 0.000 0.899 82 V CB -1.621 30.134 31.823 -0.114 0.000 1.006 82 V HN 0.108 8.207 8.190 -0.153 0.000 0.470 83 V N 1.172 120.784 119.914 -0.503 0.000 3.113 83 V HA 0.964 nan 4.120 nan 0.000 0.316 83 V C -1.605 174.160 176.094 -0.549 0.000 1.125 83 V CA -2.883 59.062 62.300 -0.591 0.000 1.026 83 V CB 3.141 34.527 31.823 -0.728 0.000 1.080 83 V HN 0.358 8.207 8.190 -0.567 0.000 0.444 84 R N -2.093 118.058 120.500 -0.582 0.000 2.651 84 R HA 0.666 nan 4.340 nan 0.000 0.278 84 R C -1.516 174.677 176.300 -0.178 0.000 1.010 84 R CA -0.846 55.023 56.100 -0.384 0.000 0.896 84 R CB 4.967 34.758 30.300 -0.849 0.000 1.211 84 R HN 0.375 8.211 8.270 -0.723 0.000 0.456 85 T N 3.994 118.789 114.554 0.403 0.000 2.912 85 T HA 0.635 nan 4.350 nan 0.000 0.299 85 T C -2.470 172.580 174.700 0.582 0.000 1.052 85 T CA -2.326 60.100 62.100 0.544 0.000 0.996 85 T CB 1.600 70.830 68.868 0.604 0.000 1.070 85 T HN 0.078 8.655 8.240 0.561 0.000 0.465 86 P HA 0.252 nan 4.420 nan 0.000 0.275 86 P C -1.244 176.261 177.300 0.342 0.000 1.228 86 P CA -0.637 62.710 63.100 0.411 0.000 0.786 86 P CB 0.915 32.810 31.700 0.325 0.000 0.927 87 R N 2.812 123.349 120.500 0.062 0.000 2.679 87 R HA 0.144 nan 4.340 nan 0.000 0.269 87 R C -1.042 175.257 176.300 -0.002 0.000 1.076 87 R CA -0.500 55.549 56.100 -0.086 0.000 1.160 87 R CB 0.895 31.011 30.300 -0.307 0.000 1.054 87 R HN 0.224 8.415 8.270 0.040 0.102 0.507 88 S N -0.365 115.321 115.700 -0.024 0.000 2.583 88 S HA 0.109 nan 4.470 nan 0.000 0.294 88 S C -2.558 171.956 174.600 -0.143 0.000 1.121 88 S CA 0.004 58.103 58.200 -0.169 0.000 0.910 88 S CB 1.160 64.085 63.200 -0.460 0.000 1.102 88 S HN 0.356 8.699 8.310 0.056 0.000 0.451 89 V N 2.677 122.519 119.914 -0.121 0.000 3.007 89 V HA 0.717 nan 4.120 nan 0.000 0.311 89 V C -2.159 173.881 176.094 -0.091 0.000 1.120 89 V CA -1.504 60.748 62.300 -0.079 0.000 0.980 89 V CB 3.178 34.973 31.823 -0.047 0.000 1.033 89 V HN 0.155 8.271 8.190 -0.124 0.000 0.429 90 R N 4.628 125.085 120.500 -0.072 0.000 2.536 90 R HA 0.345 nan 4.340 nan 0.000 0.269 90 R C -0.521 175.738 176.300 -0.067 0.000 1.113 90 R CA 0.290 56.346 56.100 -0.073 0.000 0.948 90 R CB 2.754 33.007 30.300 -0.078 0.000 1.237 90 R HN 0.320 8.559 8.270 -0.052 0.000 0.441 91 R N -0.128 120.321 120.500 -0.084 0.000 3.854 91 R HA -0.316 nan 4.340 nan 0.000 0.430 91 R C -1.762 174.438 176.300 -0.167 0.000 1.068 91 R CA 1.434 57.464 56.100 -0.116 0.000 1.104 91 R CB -1.044 29.199 30.300 -0.095 0.000 1.729 91 R HN 0.715 8.935 8.270 -0.083 0.000 0.533 92 L N -4.386 116.759 121.223 -0.129 0.000 2.992 92 L HA 0.098 nan 4.340 nan 0.000 0.252 92 L C -1.075 175.742 176.870 -0.087 0.000 0.983 92 L CA -0.445 54.316 54.840 -0.130 0.000 1.005 92 L CB 2.552 44.530 42.059 -0.136 0.000 1.506 92 L HN -0.668 7.439 8.230 -0.102 0.062 0.414 93 S N 1.892 117.545 115.700 -0.078 0.000 2.118 93 S HA 0.207 nan 4.470 nan 0.000 0.175 93 S C -0.426 174.146 174.600 -0.047 0.000 1.365 93 S CA 0.457 58.621 58.200 -0.059 0.000 1.837 93 S CB 0.709 63.878 63.200 -0.053 0.000 0.537 93 S HN -0.009 8.249 8.310 -0.087 0.000 0.374 94 R N -0.692 119.785 120.500 -0.038 0.000 2.070 94 R HA -0.097 nan 4.340 nan 0.000 0.233 94 R C -0.601 175.686 176.300 -0.022 0.000 1.137 94 R CA 2.015 58.099 56.100 -0.026 0.000 0.945 94 R CB 0.537 30.823 30.300 -0.023 0.000 0.845 94 R HN 0.107 8.355 8.270 -0.038 0.000 0.430 95 T N -4.027 110.510 114.554 -0.028 0.000 3.706 95 T HA 0.115 nan 4.350 nan 0.000 0.292 95 T C -1.837 172.841 174.700 -0.036 0.000 0.693 95 T CA -0.550 61.534 62.100 -0.026 0.000 1.126 95 T CB 0.382 69.250 68.868 -0.001 0.000 1.043 95 T HN -0.478 7.744 8.240 -0.031 0.000 0.501 96 I N 1.296 121.826 120.570 -0.068 0.000 3.062 96 I HA 0.180 nan 4.170 nan 0.000 0.318 96 I C -0.920 175.136 176.117 -0.101 0.000 1.026 96 I CA -1.759 59.492 61.300 -0.082 0.000 1.096 96 I CB 1.740 39.672 38.000 -0.113 0.000 1.348 96 I HN -0.213 7.947 8.210 -0.083 0.000 0.543 97 K N 0.999 121.350 120.400 -0.082 0.000 2.523 97 K HA 0.174 nan 4.320 nan 0.000 0.257 97 K C -1.609 175.004 176.600 0.021 0.000 0.932 97 K CA -0.451 55.818 56.287 -0.030 0.000 0.812 97 K CB 2.574 35.111 32.500 0.062 0.000 1.326 97 K HN -0.016 8.194 8.250 -0.065 0.000 0.433 98 G N 0.366 109.298 108.800 0.221 0.000 3.267 98 G HA2 0.261 nan 3.960 nan 0.000 0.200 98 G HA3 0.261 nan 3.960 nan 0.000 0.200 98 G C -1.455 173.715 174.900 0.450 0.000 1.603 98 G CA -0.180 45.140 45.100 0.367 0.000 0.753 98 G HN -0.046 8.486 8.290 0.403 0.000 0.755 99 V N 0.035 120.184 119.914 0.391 0.000 3.178 99 V HA 0.122 nan 4.120 nan 0.000 0.302 99 V C -1.452 174.375 176.094 -0.445 0.000 1.262 99 V CA -0.990 61.291 62.300 -0.031 0.000 1.030 99 V CB 2.196 34.036 31.823 0.028 0.000 1.074 99 V HN -0.235 8.400 8.190 0.741 0.000 0.438 100 E N -0.880 119.136 120.200 -0.306 0.000 3.487 100 E HA -0.291 nan 4.350 nan 0.000 0.335 100 E C -0.896 175.366 176.600 -0.565 0.000 1.700 100 E CA 0.313 56.550 56.400 -0.272 0.000 1.219 100 E CB -0.040 29.568 29.700 -0.153 0.000 0.671 100 E HN 0.003 8.272 8.360 -0.152 0.000 0.348 101 Y N 1.351 121.324 120.300 -0.544 0.000 2.995 101 Y HA -0.334 nan 4.550 nan 0.000 0.381 101 Y C -0.264 175.426 175.900 -0.350 0.000 1.186 101 Y CA 1.125 58.933 58.100 -0.487 0.000 1.592 101 Y CB 0.131 38.482 38.460 -0.181 0.000 1.061 101 Y HN -0.085 8.277 8.280 0.137 0.000 0.566 102 F N 3.442 123.225 119.950 -0.278 0.000 2.662 102 F HA 0.319 nan 4.527 nan 0.000 0.312 102 F C -1.760 173.926 175.800 -0.190 0.000 1.113 102 F CA -2.873 55.029 58.000 -0.163 0.000 0.951 102 F CB 1.505 40.422 39.000 -0.139 0.000 1.344 102 F HN -0.341 7.484 8.300 -0.792 0.000 0.462 103 E N 0.785 121.085 120.200 0.167 0.000 2.191 103 E HA 0.263 nan 4.350 nan 0.000 0.274 103 E C -1.758 174.851 176.600 0.015 0.000 0.948 103 E CA -1.313 55.138 56.400 0.085 0.000 0.802 103 E CB 2.398 32.155 29.700 0.094 0.000 1.137 103 E HN 0.100 8.565 8.360 0.175 0.000 0.397 104 V N 4.469 124.398 119.914 0.024 0.000 2.357 104 V HA 0.366 nan 4.120 nan 0.000 0.284 104 V C -0.709 175.410 176.094 0.040 0.000 1.018 104 V CA -1.202 61.099 62.300 0.002 0.000 0.841 104 V CB 0.457 32.280 31.823 -0.001 0.000 0.991 104 V HN 0.407 8.631 8.190 0.058 0.000 0.437 105 I N 9.312 129.900 120.570 0.030 0.000 2.336 105 I HA 0.339 nan 4.170 nan 0.000 0.292 105 I C -1.223 174.925 176.117 0.051 0.000 0.991 105 I CA -0.783 60.554 61.300 0.062 0.000 1.227 105 I CB 1.133 39.170 38.000 0.062 0.000 1.366 105 I HN 0.639 8.850 8.210 0.003 0.000 0.466 106 T N 2.881 117.507 114.554 0.119 0.000 2.906 106 T HA 0.657 nan 4.350 nan 0.000 0.295 106 T C -1.396 173.533 174.700 0.381 0.000 1.075 106 T CA -2.282 59.909 62.100 0.153 0.000 1.005 106 T CB 3.172 72.115 68.868 0.125 0.000 1.136 106 T HN 0.388 8.717 8.240 0.149 0.000 0.498 107 F N 1.313 121.331 119.950 0.113 0.000 2.415 107 F HA 0.810 nan 4.527 nan 0.000 0.348 107 F C -0.855 175.070 175.800 0.209 0.000 1.119 107 F CA -2.690 55.401 58.000 0.151 0.000 1.069 107 F CB 1.212 40.353 39.000 0.236 0.000 1.124 107 F HN 0.063 8.553 8.300 0.317 0.000 0.472 108 E N 0.994 121.280 120.200 0.144 0.000 2.388 108 E HA 0.329 nan 4.350 nan 0.000 0.280 108 E C -1.560 174.820 176.600 -0.366 0.000 1.019 108 E CA -1.551 54.849 56.400 0.001 0.000 0.806 108 E CB 3.879 33.627 29.700 0.080 0.000 1.246 108 E HN 0.763 9.121 8.360 -0.003 0.000 0.443 109 M N 1.341 120.632 119.600 -0.514 0.000 2.219 109 M HA 0.251 nan 4.480 nan 0.000 0.353 109 M C 0.339 176.471 176.300 -0.280 0.000 1.304 109 M CA 0.176 55.165 55.300 -0.518 0.000 1.115 109 M CB -0.482 31.832 32.600 -0.476 0.000 1.664 109 M HN 0.142 8.090 8.290 -0.423 0.088 0.459 110 G N 1.631 110.277 108.800 -0.258 0.000 2.827 110 G HA2 0.383 nan 3.960 nan 0.000 0.296 110 G HA3 0.383 nan 3.960 nan 0.000 0.296 110 G C -2.767 172.054 174.900 -0.131 0.000 1.362 110 G CA -0.883 44.126 45.100 -0.152 0.000 0.809 110 G HN 0.694 8.788 8.290 -0.327 0.000 0.522 111 Q N -2.059 117.693 119.800 -0.080 0.000 2.331 111 Q HA 0.630 nan 4.340 nan 0.000 0.267 111 Q C -1.233 174.742 176.000 -0.043 0.000 1.006 111 Q CA -0.978 54.791 55.803 -0.057 0.000 0.818 111 Q CB 2.276 30.992 28.738 -0.037 0.000 1.276 111 Q HN 0.146 8.378 8.270 -0.062 0.000 0.450 112 K N 3.910 124.286 120.400 -0.040 0.000 2.259 112 K HA 0.208 nan 4.320 nan 0.000 0.252 112 K C -1.865 174.726 176.600 -0.016 0.000 0.936 112 K CA -2.097 54.173 56.287 -0.028 0.000 0.810 112 K CB 2.484 34.965 32.500 -0.033 0.000 1.143 112 K HN 0.812 8.941 8.250 -0.042 0.095 0.427 113 K N 4.061 124.454 120.400 -0.011 0.000 2.278 113 K HA -0.013 nan 4.320 nan 0.000 0.289 113 K C -0.041 176.557 176.600 -0.003 0.000 1.080 113 K CA -0.902 55.381 56.287 -0.006 0.000 0.934 113 K CB -0.505 31.992 32.500 -0.004 0.000 1.093 113 K HN 0.422 8.665 8.250 -0.011 0.000 0.459 114 A N 8.396 131.215 122.820 -0.002 0.000 2.498 114 A HA 0.084 nan 4.320 nan 0.000 0.239 114 A C -0.442 177.145 177.584 0.004 0.000 1.068 114 A CA -1.489 50.549 52.037 0.002 0.000 0.766 114 A CB -0.770 18.231 19.000 0.002 0.000 1.003 114 A HN 0.575 8.633 8.150 -0.004 0.090 0.497 115 P HA -0.233 nan 4.420 nan 0.000 0.219 115 P C -0.658 176.648 177.300 0.010 0.000 1.146 115 P CA 2.088 65.193 63.100 0.009 0.000 0.808 115 P CB -0.575 31.134 31.700 0.014 0.000 0.779 116 D N -3.787 116.620 120.400 0.012 0.000 2.264 116 D HA -0.152 nan 4.640 nan 0.000 0.208 116 D C 1.245 177.550 176.300 0.008 0.000 0.966 116 D CA 0.333 54.340 54.000 0.012 0.000 0.864 116 D CB -0.465 40.344 40.800 0.015 0.000 0.933 116 D HN -0.044 8.293 8.370 0.012 0.040 0.499 117 G N -0.445 108.358 108.800 0.006 0.000 2.260 117 G HA2 -0.300 nan 3.960 nan 0.000 0.179 117 G HA3 -0.300 nan 3.960 nan 0.000 0.179 117 G C -1.219 173.682 174.900 0.001 0.000 1.002 117 G CA -0.512 44.590 45.100 0.003 0.000 0.677 117 G HN -0.044 8.088 8.290 0.005 0.161 0.486 118 R N 0.266 120.766 120.500 0.001 0.000 2.582 118 R HA 0.043 nan 4.340 nan 0.000 0.271 118 R C -1.342 174.955 176.300 -0.004 0.000 1.078 118 R CA -0.165 55.934 56.100 -0.002 0.000 1.127 118 R CB 1.263 31.561 30.300 -0.003 0.000 1.038 118 R HN -0.556 7.660 8.270 0.002 0.055 0.500 119 I N -0.586 119.980 120.570 -0.006 0.000 2.479 119 I HA 0.305 nan 4.170 nan 0.000 0.279 119 I C -0.462 175.648 176.117 -0.012 0.000 1.102 119 I CA -1.340 59.955 61.300 -0.009 0.000 1.196 119 I CB -0.777 37.218 38.000 -0.009 0.000 1.427 119 I HN -0.141 8.065 8.210 -0.006 0.000 0.503 120 V N 1.567 121.475 119.914 -0.011 0.000 2.811 120 V HA 0.276 nan 4.120 nan 0.000 0.302 120 V C -1.023 175.060 176.094 -0.018 0.000 1.063 120 V CA -1.911 60.385 62.300 -0.008 0.000 1.088 120 V CB 0.771 32.595 31.823 0.003 0.000 0.982 120 V HN 0.346 8.531 8.190 -0.009 0.000 0.485 121 E N 5.389 125.581 120.200 -0.013 0.000 2.146 121 E HA 0.801 nan 4.350 nan 0.000 0.282 121 E C -0.787 175.783 176.600 -0.049 0.000 0.989 121 E CA -0.160 56.211 56.400 -0.048 0.000 0.799 121 E CB 0.720 30.397 29.700 -0.039 0.000 1.088 121 E HN 0.156 8.518 8.360 0.003 0.000 0.397 122 L N -1.216 119.898 121.223 -0.181 0.000 2.838 122 L HA 0.550 nan 4.340 nan 0.000 0.266 122 L C -2.250 174.254 176.870 -0.610 0.000 1.040 122 L CA -1.418 53.216 54.840 -0.343 0.000 0.906 122 L CB 3.389 45.432 42.059 -0.027 0.000 1.501 122 L HN 0.539 8.651 8.230 -0.197 0.000 0.407 123 V N 0.358 119.695 119.914 -0.962 0.000 2.508 123 V HA 0.102 nan 4.120 nan 0.000 0.281 123 V C -0.358 175.434 176.094 -0.504 0.000 1.041 123 V CA 0.600 62.386 62.300 -0.857 0.000 1.016 123 V CB -0.923 30.274 31.823 -1.044 0.000 0.984 123 V HN 0.378 7.760 8.190 -1.348 0.000 0.478 124 K N 6.366 126.527 120.400 -0.398 0.000 2.385 124 K HA 0.493 nan 4.320 nan 0.000 0.248 124 K C -1.835 174.658 176.600 -0.180 0.000 0.955 124 K CA -2.129 54.008 56.287 -0.250 0.000 0.816 124 K CB 3.347 35.761 32.500 -0.144 0.000 1.250 124 K HN 0.495 8.500 8.250 -0.408 0.000 0.434 125 E N 1.817 121.966 120.200 -0.084 0.000 2.200 125 E HA 0.439 nan 4.350 nan 0.000 0.283 125 E C -0.720 175.961 176.600 0.135 0.000 1.015 125 E CA -0.934 55.559 56.400 0.155 0.000 0.819 125 E CB 0.990 30.832 29.700 0.236 0.000 1.081 125 E HN 0.213 8.512 8.360 -0.102 0.000 0.397 126 V N 6.729 126.748 119.914 0.176 0.000 2.555 126 V HA 0.445 nan 4.120 nan 0.000 0.302 126 V C -0.051 176.125 176.094 0.137 0.000 1.038 126 V CA -1.751 60.630 62.300 0.136 0.000 0.887 126 V CB 1.995 33.894 31.823 0.127 0.000 0.991 126 V HN 0.994 9.218 8.190 0.243 0.112 0.434 127 S N 6.721 122.494 115.700 0.121 0.000 2.873 127 S HA -0.200 nan 4.470 nan 0.000 0.248 127 S C 0.045 174.721 174.600 0.126 0.000 1.454 127 S CA 0.940 59.209 58.200 0.114 0.000 1.067 127 S CB 0.614 63.875 63.200 0.101 0.000 0.785 127 S HN 0.275 8.652 8.310 0.112 0.000 0.472 128 K N -0.280 120.202 120.400 0.136 0.000 2.191 128 K HA -0.161 nan 4.320 nan 0.000 0.244 128 K C 0.132 176.830 176.600 0.163 0.000 1.083 128 K CA 0.590 56.968 56.287 0.151 0.000 0.800 128 K CB 0.353 32.980 32.500 0.211 0.000 1.088 128 K HN 0.010 8.341 8.250 0.135 0.000 0.525 129 S N -0.450 115.346 115.700 0.161 0.000 2.437 129 S HA -0.144 nan 4.470 nan 0.000 0.304 129 S C -0.407 174.334 174.600 0.236 0.000 1.167 129 S CA 0.438 58.732 58.200 0.157 0.000 1.106 129 S CB -0.276 62.992 63.200 0.113 0.000 1.099 129 S HN 0.225 8.633 8.310 0.163 0.000 0.524 130 Y N 9.153 129.487 120.300 0.056 0.000 2.354 130 Y HA 0.287 nan 4.550 nan 0.000 0.330 130 Y C -2.390 173.531 175.900 0.035 0.000 1.011 130 Y CA -3.331 54.796 58.100 0.045 0.000 1.099 130 Y CB 2.365 40.850 38.460 0.041 0.000 1.179 130 Y HN -0.378 8.021 8.280 0.199 0.000 0.442 131 P HA -0.167 nan 4.420 nan 0.000 0.197 131 P C -0.753 176.230 177.300 -0.529 0.000 1.076 131 P CA 0.722 63.579 63.100 -0.405 0.000 0.876 131 P CB 0.527 32.066 31.700 -0.268 0.000 0.705 132 I N -2.578 117.625 120.570 -0.612 0.000 3.061 132 I HA -0.404 nan 4.170 nan 0.000 0.126 132 I C -0.707 175.281 176.117 -0.216 0.000 0.923 132 I CA -0.098 60.965 61.300 -0.395 0.000 2.772 132 I CB -2.068 35.658 38.000 -0.457 0.000 0.844 132 I HN -0.126 7.720 8.210 -0.607 0.000 0.349 133 S N 0.705 116.319 115.700 -0.143 0.000 3.580 133 S HA -0.251 nan 4.470 nan 0.000 0.472 133 S C -1.054 173.492 174.600 -0.091 0.000 0.730 133 S CA 0.199 58.342 58.200 -0.094 0.000 1.324 133 S CB -0.173 62.981 63.200 -0.077 0.000 1.439 133 S HN 0.134 8.361 8.310 -0.138 0.000 0.676 153 A N 2.788 125.398 122.820 -0.350 0.000 2.308 153 A HA 0.285 nan 4.320 nan 0.000 0.217 153 A C -1.496 176.016 177.584 -0.121 0.000 1.216 153 A CA 0.251 52.179 52.037 -0.182 0.000 0.864 153 A CB 0.753 19.736 19.000 -0.028 0.000 0.902 153 A HN 0.385 8.274 8.150 -0.436 0.000 0.499 154 Y N -6.054 114.179 120.300 -0.112 0.000 2.715 154 Y HA 0.854 nan 4.550 nan 0.000 0.331 154 Y C -2.465 173.312 175.900 -0.204 0.000 1.197 154 Y CA -3.505 54.537 58.100 -0.097 0.000 1.079 154 Y CB 1.293 39.811 38.460 0.097 0.000 1.298 154 Y HN -0.714 7.006 8.280 -0.850 0.050 0.477 155 F N -1.342 118.841 119.950 0.389 0.000 2.443 155 F HA 0.272 nan 4.527 nan 0.000 0.335 155 F C -0.610 175.498 175.800 0.514 0.000 1.104 155 F CA -1.166 56.986 58.000 0.253 0.000 1.013 155 F CB 2.917 41.908 39.000 -0.015 0.000 1.136 155 F HN 0.626 9.150 8.300 0.547 0.105 0.470 156 E N 5.396 125.973 120.200 0.629 0.000 2.114 156 E HA 0.384 nan 4.350 nan 0.000 0.266 156 E C -1.138 175.756 176.600 0.489 0.000 0.896 156 E CA -1.255 55.436 56.400 0.484 0.000 0.750 156 E CB 1.513 31.435 29.700 0.370 0.000 1.121 156 E HN 0.257 8.923 8.360 0.510 0.000 0.413 157 W N 2.456 123.777 121.300 0.035 0.000 2.962 157 W HA 0.398 nan 4.660 nan 0.000 0.405 157 W C -2.694 173.777 176.519 -0.080 0.000 1.121 157 W CA -1.640 55.693 57.345 -0.019 0.000 1.164 157 W CB 0.629 30.070 29.460 -0.032 0.000 1.489 157 W HN 0.181 8.510 8.180 0.249 0.000 0.599 158 T N 0.488 114.992 114.554 -0.084 0.000 2.909 158 T HA 0.695 nan 4.350 nan 0.000 0.299 158 T C -1.630 172.871 174.700 -0.332 0.000 1.073 158 T CA -0.432 61.458 62.100 -0.350 0.000 0.999 158 T CB 2.133 70.814 68.868 -0.313 0.000 1.098 158 T HN -0.019 8.373 8.240 0.252 0.000 0.477 159 I N 4.245 124.558 120.570 -0.428 0.000 2.692 159 I HA 0.344 nan 4.170 nan 0.000 0.293 159 I C -2.363 173.601 176.117 -0.254 0.000 1.200 159 I CA -1.097 60.026 61.300 -0.294 0.000 1.036 159 I CB 4.199 41.987 38.000 -0.353 0.000 1.258 159 I HN 0.555 8.482 8.210 -0.470 0.000 0.421 160 E N 6.433 126.521 120.200 -0.186 0.000 2.373 160 E HA 0.006 nan 4.350 nan 0.000 0.267 160 E C 0.703 177.185 176.600 -0.196 0.000 1.032 160 E CA 0.404 56.694 56.400 -0.183 0.000 0.889 160 E CB 0.593 30.210 29.700 -0.138 0.000 0.984 160 E HN 0.514 8.789 8.360 -0.142 0.000 0.425 161 A N 7.009 129.691 122.820 -0.230 0.000 1.915 161 A HA -0.380 nan 4.320 nan 0.000 0.220 161 A C 1.909 179.139 177.584 -0.590 0.000 1.198 161 A CA 3.434 55.227 52.037 -0.406 0.000 0.647 161 A CB -0.355 18.360 19.000 -0.474 0.000 0.825 161 A HN 0.917 8.961 8.150 -0.177 0.000 0.456 162 R N -4.679 115.549 120.500 -0.454 0.000 2.293 162 R HA -0.211 nan 4.340 nan 0.000 0.219 162 R C 1.300 177.533 176.300 -0.112 0.000 1.091 162 R CA 2.456 58.413 56.100 -0.239 0.000 1.004 162 R CB -0.443 29.846 30.300 -0.019 0.000 0.865 162 R HN -0.319 7.760 8.270 -0.318 0.000 0.469 163 D N -1.207 119.120 120.400 -0.122 0.000 2.350 163 D HA 0.146 nan 4.640 nan 0.000 0.213 163 D C 1.212 177.495 176.300 -0.028 0.000 1.031 163 D CA 1.137 55.104 54.000 -0.055 0.000 0.861 163 D CB 0.695 41.470 40.800 -0.043 0.000 0.926 163 D HN -0.009 8.057 8.370 -0.169 0.202 0.520 164 L N -0.652 120.543 121.223 -0.047 0.000 2.127 164 L HA -0.261 nan 4.340 nan 0.000 0.211 164 L C 1.665 178.543 176.870 0.014 0.000 1.089 164 L CA 3.059 57.899 54.840 0.000 0.000 0.757 164 L CB -1.104 40.966 42.059 0.018 0.000 0.899 164 L HN -0.732 7.436 8.230 -0.103 0.000 0.434 165 S N -1.835 113.872 115.700 0.012 0.000 2.469 165 S HA -0.255 nan 4.470 nan 0.000 0.238 165 S C 1.153 175.761 174.600 0.014 0.000 0.998 165 S CA 2.508 60.721 58.200 0.022 0.000 0.957 165 S CB -0.365 62.858 63.200 0.040 0.000 0.764 165 S HN -0.055 8.234 8.310 0.000 0.020 0.514 166 L N -0.942 120.289 121.223 0.012 0.000 2.418 166 L HA -0.052 nan 4.340 nan 0.000 0.218 166 L C 0.428 177.297 176.870 -0.002 0.000 1.125 166 L CA 0.409 55.252 54.840 0.005 0.000 0.835 166 L CB 0.210 42.272 42.059 0.005 0.000 0.953 166 L HN -0.476 7.608 8.230 0.013 0.154 0.454 167 L N -0.971 120.258 121.223 0.009 0.000 2.485 167 L HA -0.129 nan 4.340 nan 0.000 0.275 167 L C 0.461 177.314 176.870 -0.028 0.000 1.207 167 L CA 0.191 55.030 54.840 -0.002 0.000 0.855 167 L CB 0.160 42.241 42.059 0.036 0.000 1.114 167 L HN -0.643 7.447 8.230 0.021 0.153 0.485 168 G N 1.217 109.981 108.800 -0.060 0.000 2.527 168 G HA2 0.061 nan 3.960 nan 0.000 0.248 168 G HA3 0.061 nan 3.960 nan 0.000 0.248 168 G C 0.545 175.407 174.900 -0.063 0.000 1.231 168 G CA -1.006 44.049 45.100 -0.075 0.000 0.838 168 G HN 0.324 8.564 8.290 -0.083 0.000 0.570 169 S N 2.371 118.015 115.700 -0.094 0.000 2.378 169 S HA -0.496 nan 4.470 nan 0.000 0.229 169 S C 1.834 176.490 174.600 0.094 0.000 1.052 169 S CA 3.248 61.419 58.200 -0.047 0.000 1.084 169 S CB 0.181 63.310 63.200 -0.118 0.000 0.950 169 S HN 0.493 8.729 8.310 -0.123 0.000 0.440 170 H N -0.483 118.639 119.070 0.086 0.000 2.276 170 H HA -0.228 nan 4.556 nan 0.000 0.301 170 H C 2.550 177.992 175.328 0.191 0.000 1.073 170 H CA 2.264 58.422 56.048 0.182 0.000 1.311 170 H CB -0.015 29.936 29.762 0.315 0.000 1.379 170 H HN 0.065 8.212 8.280 -0.222 0.000 0.494 171 V N -0.599 119.378 119.914 0.104 0.000 2.380 171 V HA -0.457 nan 4.120 nan 0.000 0.251 171 V C 2.123 178.248 176.094 0.052 0.000 1.063 171 V CA 3.860 66.029 62.300 -0.218 0.000 1.055 171 V CB -0.837 30.691 31.823 -0.492 0.000 0.657 171 V HN 0.017 8.236 8.190 0.049 0.000 0.455 172 R N -1.429 119.107 120.500 0.060 0.000 2.075 172 R HA -0.251 nan 4.340 nan 0.000 0.232 172 R C 2.828 179.166 176.300 0.064 0.000 1.126 172 R CA 2.337 58.471 56.100 0.058 0.000 0.963 172 R CB -0.571 29.740 30.300 0.018 0.000 0.858 172 R HN 0.100 8.378 8.270 0.038 0.015 0.435 173 K N -1.754 118.704 120.400 0.095 0.000 2.217 173 K HA -0.154 nan 4.320 nan 0.000 0.202 173 K C 1.555 178.227 176.600 0.121 0.000 1.051 173 K CA 2.485 58.803 56.287 0.052 0.000 0.952 173 K CB 0.064 32.586 32.500 0.037 0.000 0.736 173 K HN -0.331 7.915 8.250 0.130 0.082 0.453 174 A N -2.594 120.380 122.820 0.256 0.000 2.119 174 A HA 0.113 nan 4.320 nan 0.000 0.216 174 A C -0.123 177.822 177.584 0.602 0.000 1.152 174 A CA 0.925 53.216 52.037 0.423 0.000 0.708 174 A CB 0.622 19.917 19.000 0.493 0.000 0.805 174 A HN -0.536 7.724 8.150 0.246 0.038 0.460 175 T N 1.530 116.345 114.554 0.435 0.000 2.897 175 T HA 0.297 nan 4.350 nan 0.000 0.294 175 T C -1.125 173.777 174.700 0.336 0.000 1.004 175 T CA 1.543 63.861 62.100 0.364 0.000 1.106 175 T CB 0.042 69.062 68.868 0.253 0.000 0.949 175 T HN -0.880 7.390 8.240 0.306 0.153 0.520 176 Y N 0.979 121.296 120.300 0.027 0.000 2.625 176 Y HA 0.606 nan 4.550 nan 0.000 0.338 176 Y C -2.506 173.286 175.900 -0.180 0.000 1.123 176 Y CA -2.262 55.764 58.100 -0.122 0.000 1.046 176 Y CB 1.364 39.463 38.460 -0.602 0.000 1.299 176 Y HN 0.451 8.588 8.280 -0.239 0.000 0.464 177 Q N -1.413 118.158 119.800 -0.382 0.000 2.207 177 Q HA 0.689 nan 4.340 nan 0.000 0.237 177 Q C -0.987 174.802 176.000 -0.352 0.000 0.998 177 Q CA -1.748 53.697 55.803 -0.597 0.000 0.951 177 Q CB 4.115 32.300 28.738 -0.921 0.000 1.213 177 Q HN 0.266 8.251 8.270 -0.475 0.000 0.499 178 T N -5.728 108.801 114.554 -0.042 0.000 2.901 178 T HA 0.915 nan 4.350 nan 0.000 0.293 178 T C -1.617 173.342 174.700 0.431 0.000 1.084 178 T CA -2.435 59.790 62.100 0.207 0.000 1.008 178 T CB 2.717 71.603 68.868 0.029 0.000 1.170 178 T HN 0.301 8.509 8.240 -0.054 0.000 0.509 179 Y N -2.658 117.787 120.300 0.242 0.000 2.477 179 Y HA 0.854 nan 4.550 nan 0.000 0.347 179 Y C -2.739 173.207 175.900 0.076 0.000 0.981 179 Y CA -2.788 55.393 58.100 0.134 0.000 1.033 179 Y CB 2.511 41.012 38.460 0.068 0.000 1.245 179 Y HN 0.857 9.059 8.280 0.044 0.104 0.455 180 A N 1.553 124.474 122.820 0.168 0.000 2.320 180 A HA 0.553 nan 4.320 nan 0.000 0.334 180 A C -2.388 175.278 177.584 0.136 0.000 1.147 180 A CA -2.962 49.117 52.037 0.071 0.000 0.820 180 A CB -0.100 18.930 19.000 0.052 0.000 1.218 180 A HN -0.190 8.086 8.150 0.209 0.000 0.482 181 P HA 0.051 nan 4.420 nan 0.000 0.277 181 P C -1.298 176.061 177.300 0.097 0.000 1.240 181 P CA -0.774 62.392 63.100 0.109 0.000 0.798 181 P CB 0.942 32.690 31.700 0.080 0.000 0.979 182 I N 1.071 121.700 120.570 0.097 0.000 2.243 182 I HA -0.027 nan 4.170 nan 0.000 0.297 182 I C 0.339 176.522 176.117 0.111 0.000 1.161 182 I CA -0.215 61.147 61.300 0.104 0.000 1.298 182 I CB -1.711 36.349 38.000 0.100 0.000 1.475 182 I HN 0.329 8.472 8.210 0.099 0.126 0.561 183 L N 4.267 125.556 121.223 0.109 0.000 2.552 183 L HA -0.208 nan 4.340 nan 0.000 0.227 183 L C -0.802 176.133 176.870 0.108 0.000 1.146 183 L CA 0.967 55.859 54.840 0.087 0.000 0.858 183 L CB -0.293 41.804 42.059 0.064 0.000 0.969 183 L HN -0.442 7.852 8.230 0.105 0.000 0.451 184 Y N -1.269 119.046 120.300 0.025 0.000 2.301 184 Y HA -0.089 nan 4.550 nan 0.000 0.328 184 Y C -1.974 173.948 175.900 0.037 0.000 1.242 184 Y CA -0.493 57.625 58.100 0.030 0.000 1.323 184 Y CB 1.656 40.134 38.460 0.031 0.000 1.266 184 Y HN -0.772 7.597 8.280 0.269 0.072 0.527 185 E N 2.910 122.583 120.200 -0.878 0.000 2.263 185 E HA 0.189 nan 4.350 nan 0.000 0.268 185 E C -1.654 174.557 176.600 -0.648 0.000 0.884 185 E CA -1.556 54.502 56.400 -0.570 0.000 0.766 185 E CB 2.861 32.415 29.700 -0.243 0.000 1.196 185 E HN -0.042 7.635 8.360 -1.138 0.000 0.416 186 N N 3.853 122.396 118.700 -0.262 0.000 2.547 186 N HA 0.153 nan 4.740 nan 0.000 0.301 186 N C -1.138 174.421 175.510 0.083 0.000 1.328 186 N CA 0.202 53.242 53.050 -0.017 0.000 0.932 186 N CB 1.354 39.954 38.487 0.189 0.000 1.104 186 N HN 0.523 8.725 8.380 -0.113 0.110 0.548 187 D N -2.554 117.957 120.400 0.184 0.000 2.640 187 D HA 0.148 nan 4.640 nan 0.000 0.282 187 D C -0.503 175.974 176.300 0.295 0.000 1.558 187 D CA 0.386 54.537 54.000 0.252 0.000 0.820 187 D CB 0.279 41.216 40.800 0.229 0.000 1.243 187 D HN 0.326 8.813 8.370 0.195 0.000 0.456 188 H N 1.011 120.180 119.070 0.165 0.000 2.466 188 H HA -0.367 nan 4.556 nan 0.000 0.297 188 H C 0.314 175.673 175.328 0.051 0.000 1.113 188 H CA 3.210 59.282 56.048 0.041 0.000 1.273 188 H CB 0.141 29.872 29.762 -0.051 0.000 1.371 188 H HN -0.195 8.384 8.280 0.372 -0.076 0.528 189 F N -1.879 118.292 119.950 0.368 0.000 2.074 189 F HA -0.327 nan 4.527 nan 0.000 0.293 189 F C 1.254 177.237 175.800 0.305 0.000 1.116 189 F CA 3.202 61.414 58.000 0.355 0.000 1.212 189 F CB 0.536 39.766 39.000 0.383 0.000 0.998 189 F HN -0.599 8.277 8.300 0.625 -0.200 0.471 190 F N -1.340 118.836 119.950 0.377 0.000 2.293 190 F HA -0.350 nan 4.527 nan 0.000 0.300 190 F C 0.464 176.337 175.800 0.122 0.000 1.086 190 F CA 2.134 60.279 58.000 0.243 0.000 1.375 190 F CB 0.269 39.388 39.000 0.198 0.000 1.045 190 F HN -0.136 8.559 8.300 0.658 0.000 0.516 191 D N -2.213 118.060 120.400 -0.212 0.000 2.348 191 D HA -0.157 nan 4.640 nan 0.000 0.216 191 D C -0.351 175.791 176.300 -0.264 0.000 0.970 191 D CA 2.124 55.911 54.000 -0.356 0.000 0.889 191 D CB -0.166 40.512 40.800 -0.202 0.000 0.912 191 D HN -0.173 8.250 8.370 0.033 -0.033 0.524 192 Y N 2.567 122.686 120.300 -0.302 0.000 2.821 192 Y HA 0.008 nan 4.550 nan 0.000 0.331 192 Y C 0.009 175.779 175.900 -0.216 0.000 1.251 192 Y CA -1.524 56.402 58.100 -0.289 0.000 1.494 192 Y CB -0.367 37.880 38.460 -0.354 0.000 1.493 192 Y HN -0.554 7.538 8.280 -0.007 0.184 0.496 193 M N 4.205 123.691 119.600 -0.190 0.000 2.086 193 M HA -0.293 nan 4.480 nan 0.000 0.261 193 M C 0.055 176.328 176.300 -0.045 0.000 1.067 193 M CA 1.543 56.791 55.300 -0.087 0.000 1.116 193 M CB -0.630 31.896 32.600 -0.123 0.000 1.348 193 M HN 0.208 8.296 8.290 -0.285 0.030 0.407 201 T N -3.758 110.700 114.554 -0.159 0.000 2.442 201 T HA -0.321 nan 4.350 nan 0.000 0.237 201 T C 0.533 175.145 174.700 -0.146 0.000 1.361 201 T CA 1.904 63.797 62.100 -0.345 0.000 1.127 201 T CB -0.073 68.450 68.868 -0.575 0.000 0.845 201 T HN -0.237 7.881 8.240 -0.203 0.000 0.433 202 I N 3.800 124.302 120.570 -0.112 0.000 2.533 202 I HA -0.148 nan 4.170 nan 0.000 0.284 202 I C -0.912 175.183 176.117 -0.037 0.000 1.109 202 I CA -0.093 61.169 61.300 -0.064 0.000 1.412 202 I CB -1.087 36.883 38.000 -0.049 0.000 1.396 202 I HN -0.239 7.896 8.210 -0.126 0.000 0.543 203 E N 1.860 122.041 120.200 -0.032 0.000 3.581 203 E HA -0.297 nan 4.350 nan 0.000 0.182 203 E C -1.564 175.028 176.600 -0.014 0.000 1.356 203 E CA 0.203 56.588 56.400 -0.024 0.000 0.860 203 E CB -1.280 28.414 29.700 -0.011 0.000 1.089 203 E HN 0.620 8.958 8.360 -0.037 0.000 0.400 204 G N -0.999 107.785 108.800 -0.026 0.000 2.302 204 G HA2 -0.060 nan 3.960 nan 0.000 0.108 204 G HA3 -0.060 nan 3.960 nan 0.000 0.108 204 G C -2.137 172.786 174.900 0.038 0.000 0.930 204 G CA 0.599 45.707 45.100 0.013 0.000 1.168 204 G HN -0.303 7.958 8.290 -0.049 0.000 0.398 205 P HA -0.345 nan 4.420 nan 0.000 0.219 205 P C 0.776 178.123 177.300 0.078 0.000 1.151 205 P CA 2.222 65.438 63.100 0.193 0.000 0.850 205 P CB -0.210 31.600 31.700 0.184 0.000 0.784 206 K N -2.267 118.133 120.400 0.001 0.000 2.015 206 K HA -0.394 nan 4.320 nan 0.000 0.216 206 K C 2.109 178.699 176.600 -0.016 0.000 1.052 206 K CA 3.655 59.934 56.287 -0.014 0.000 0.937 206 K CB -0.212 32.255 32.500 -0.056 0.000 0.719 206 K HN -0.102 8.108 8.250 -0.009 0.034 0.446 207 V N -3.925 115.840 119.914 -0.248 0.000 2.490 207 V HA -0.247 nan 4.120 nan 0.000 0.250 207 V C 2.067 178.209 176.094 0.081 0.000 1.061 207 V CA 3.192 65.257 62.300 -0.392 0.000 1.064 207 V CB -0.893 30.501 31.823 -0.715 0.000 0.670 207 V HN -0.370 7.666 8.190 -0.258 0.000 0.461 208 L N 0.786 122.093 121.223 0.139 0.000 2.068 208 L HA -0.120 nan 4.340 nan 0.000 0.204 208 L C 1.470 178.498 176.870 0.262 0.000 1.076 208 L CA 2.525 57.503 54.840 0.230 0.000 0.753 208 L CB -0.501 41.735 42.059 0.295 0.000 0.910 208 L HN -0.887 7.412 8.230 0.116 0.000 0.439 209 A N -1.169 121.803 122.820 0.254 0.000 1.940 209 A HA -0.377 nan 4.320 nan 0.000 0.219 209 A C 1.895 179.579 177.584 0.166 0.000 1.176 209 A CA 3.068 55.203 52.037 0.163 0.000 0.631 209 A CB -1.079 17.848 19.000 -0.122 0.000 0.814 209 A HN -0.167 8.118 8.150 0.225 0.000 0.446 210 Y N -0.843 119.506 120.300 0.082 0.000 2.163 210 Y HA -0.373 nan 4.550 nan 0.000 0.288 210 Y C 1.643 177.531 175.900 -0.019 0.000 1.136 210 Y CA 3.811 61.948 58.100 0.061 0.000 1.147 210 Y CB 0.326 38.953 38.460 0.280 0.000 0.987 210 Y HN -0.304 8.152 8.280 0.305 0.007 0.509 211 L N -2.969 118.345 121.223 0.151 0.000 2.362 211 L HA -0.355 nan 4.340 nan 0.000 0.219 211 L C 2.243 179.101 176.870 -0.020 0.000 1.134 211 L CA 2.329 57.160 54.840 -0.016 0.000 0.807 211 L CB -0.422 41.724 42.059 0.145 0.000 0.927 211 L HN -0.265 7.975 8.230 0.320 0.181 0.447 212 L N -1.167 120.053 121.223 -0.005 0.000 2.127 212 L HA -0.210 nan 4.340 nan 0.000 0.203 212 L C 1.989 178.871 176.870 0.021 0.000 1.080 212 L CA 2.910 57.742 54.840 -0.013 0.000 0.768 212 L CB -0.514 41.419 42.059 -0.210 0.000 0.924 212 L HN 0.164 8.256 8.230 0.030 0.156 0.444 213 G N -1.328 107.236 108.800 -0.393 0.000 2.422 213 G HA2 -0.269 nan 3.960 nan 0.000 0.218 213 G HA3 -0.269 nan 3.960 nan 0.000 0.218 213 G C 1.122 175.699 174.900 -0.538 0.000 1.140 213 G CA 1.899 46.375 45.100 -1.040 0.000 0.775 213 G HN -0.413 7.675 8.290 -0.336 0.000 0.545 214 L N 0.466 121.386 121.223 -0.504 0.000 2.201 214 L HA -0.118 nan 4.340 nan 0.000 0.212 214 L C 0.717 177.497 176.870 -0.151 0.000 1.105 214 L CA 2.058 56.604 54.840 -0.490 0.000 0.775 214 L CB -0.271 41.316 42.059 -0.787 0.000 0.913 214 L HN -0.382 7.428 8.230 -0.534 0.100 0.440 215 W N -0.101 121.181 121.300 -0.029 0.000 2.443 215 W HA -0.218 nan 4.660 nan 0.000 0.296 215 W C 2.144 178.760 176.519 0.163 0.000 1.202 215 W CA 4.218 61.763 57.345 0.333 0.000 1.312 215 W CB 0.315 30.023 29.460 0.414 0.000 1.120 215 W HN -0.698 7.463 8.180 0.204 0.142 0.536 216 I N -1.704 118.948 120.570 0.137 0.000 2.567 216 I HA -0.531 nan 4.170 nan 0.000 0.257 216 I C 2.226 178.252 176.117 -0.151 0.000 1.184 216 I CA 3.685 64.947 61.300 -0.065 0.000 1.451 216 I CB -0.382 37.757 38.000 0.232 0.000 1.089 216 I HN -0.114 8.278 8.210 0.302 0.000 0.441 217 G N -0.639 108.086 108.800 -0.126 0.000 2.417 217 G HA2 -0.186 nan 3.960 nan 0.000 0.212 217 G HA3 -0.186 nan 3.960 nan 0.000 0.212 217 G C 0.090 174.935 174.900 -0.093 0.000 1.187 217 G CA 1.694 46.726 45.100 -0.112 0.000 0.804 217 G HN -0.433 7.662 8.290 -0.110 0.129 0.534 218 D N -0.581 119.780 120.400 -0.066 0.000 2.500 218 D HA 0.215 nan 4.640 nan 0.000 0.217 218 D C 0.286 176.595 176.300 0.015 0.000 1.159 218 D CA -0.308 53.689 54.000 -0.006 0.000 0.828 218 D CB 1.952 42.779 40.800 0.047 0.000 1.039 218 D HN -0.330 8.011 8.370 -0.047 0.000 0.512 219 G N 0.489 109.228 108.800 -0.103 0.000 2.664 219 G HA2 -0.094 nan 3.960 nan 0.000 0.242 219 G HA3 -0.094 nan 3.960 nan 0.000 0.242 219 G C -1.579 173.148 174.900 -0.288 0.000 1.225 219 G CA 0.174 45.108 45.100 -0.276 0.000 0.849 219 G HN -0.130 7.959 8.290 -0.138 0.118 0.581 220 L N -1.036 120.211 121.223 0.040 0.000 2.275 220 L HA 0.352 nan 4.340 nan 0.000 0.288 220 L C 0.552 177.610 176.870 0.313 0.000 1.046 220 L CA -2.123 52.778 54.840 0.103 0.000 0.805 220 L CB 1.856 43.977 42.059 0.104 0.000 1.193 220 L HN -0.135 8.151 8.230 0.218 0.075 0.426 221 S N 6.960 122.789 115.700 0.214 0.000 2.402 221 S HA -0.328 nan 4.470 nan 0.000 0.233 221 S C 0.189 175.149 174.600 0.599 0.000 1.030 221 S CA 2.983 61.440 58.200 0.429 0.000 1.003 221 S CB -0.146 63.202 63.200 0.246 0.000 0.813 221 S HN 0.759 9.125 8.310 0.094 0.000 0.477 222 D N -5.004 115.569 120.400 0.287 0.000 2.348 222 D HA -0.041 nan 4.640 nan 0.000 0.211 222 D C -0.917 175.103 176.300 -0.467 0.000 0.998 222 D CA 0.254 54.295 54.000 0.068 0.000 0.873 222 D CB 0.587 41.400 40.800 0.021 0.000 0.925 222 D HN 0.054 8.519 8.370 0.203 0.026 0.524 223 R N -4.890 115.369 120.500 -0.401 0.000 2.764 223 R HA 0.183 nan 4.340 nan 0.000 0.276 223 R C -1.725 174.492 176.300 -0.139 0.000 1.021 223 R CA -0.845 54.781 56.100 -0.790 0.000 0.870 223 R CB 1.680 31.668 30.300 -0.519 0.000 1.293 223 R HN -0.710 7.567 8.270 0.079 0.040 0.469 224 A N 0.495 123.226 122.820 -0.148 0.000 3.030 224 A HA 0.093 nan 4.320 nan 0.000 0.273 224 A C -0.975 176.553 177.584 -0.094 0.000 1.841 224 A CA 0.219 52.223 52.037 -0.055 0.000 1.479 224 A CB -1.570 17.488 19.000 0.097 0.000 1.048 224 A HN 0.476 8.449 8.150 -0.295 0.000 0.612 225 T N -0.130 114.352 114.554 -0.119 0.000 2.965 225 T HA 0.361 nan 4.350 nan 0.000 0.306 225 T C -1.357 173.290 174.700 -0.089 0.000 0.991 225 T CA -1.079 60.971 62.100 -0.083 0.000 1.001 225 T CB 0.541 69.421 68.868 0.020 0.000 0.984 225 T HN -0.239 8.000 8.240 0.076 0.046 0.446 226 F N 3.945 124.045 119.950 0.249 0.000 2.362 226 F HA 0.290 nan 4.527 nan 0.000 0.340 226 F C -0.307 175.550 175.800 0.095 0.000 1.088 226 F CA -1.607 56.466 58.000 0.123 0.000 1.096 226 F CB 2.039 41.069 39.000 0.051 0.000 1.486 226 F HN 0.127 8.389 8.300 -0.063 0.000 0.500 227 S N -0.669 115.194 115.700 0.273 0.000 2.300 227 S HA 0.088 nan 4.470 nan 0.000 0.172 227 S C -1.058 173.609 174.600 0.112 0.000 1.484 227 S CA -0.050 58.243 58.200 0.156 0.000 1.265 227 S CB -0.055 63.203 63.200 0.096 0.000 1.313 227 S HN 0.066 8.543 8.310 0.278 0.000 0.387 228 V N 1.263 121.253 119.914 0.127 0.000 2.540 228 V HA -0.113 nan 4.120 nan 0.000 0.297 228 V C -0.110 176.017 176.094 0.056 0.000 1.024 228 V CA 0.663 63.006 62.300 0.072 0.000 1.105 228 V CB -0.104 31.765 31.823 0.077 0.000 0.938 228 V HN -0.302 8.000 8.190 0.188 0.000 0.482 229 D N 4.422 124.842 120.400 0.033 0.000 2.401 229 D HA -0.070 nan 4.640 nan 0.000 0.254 229 D C 1.100 177.413 176.300 0.023 0.000 1.192 229 D CA 0.468 54.483 54.000 0.025 0.000 0.885 229 D CB 0.807 41.615 40.800 0.014 0.000 1.147 229 D HN -0.032 8.352 8.370 0.023 0.000 0.478 230 S N 6.230 121.944 115.700 0.024 0.000 2.359 230 S HA -0.315 nan 4.470 nan 0.000 0.222 230 S C 0.972 175.579 174.600 0.013 0.000 1.038 230 S CA 3.045 61.257 58.200 0.020 0.000 1.051 230 S CB 0.047 63.258 63.200 0.019 0.000 0.944 230 S HN 0.523 8.848 8.310 0.025 0.000 0.433 231 R N -2.646 117.859 120.500 0.008 0.000 2.185 231 R HA -0.204 nan 4.340 nan 0.000 0.247 231 R C 0.613 176.914 176.300 0.001 0.000 1.159 231 R CA 1.338 57.440 56.100 0.004 0.000 0.988 231 R CB -0.318 29.983 30.300 0.001 0.000 0.871 231 R HN -0.690 7.712 8.270 0.009 -0.126 0.458 232 D N 0.251 120.653 120.400 0.003 0.000 2.551 232 D HA 0.178 nan 4.640 nan 0.000 0.223 232 D C -0.199 176.099 176.300 -0.004 0.000 1.144 232 D CA -0.623 53.377 54.000 -0.001 0.000 1.025 232 D CB -0.328 40.472 40.800 0.001 0.000 1.085 232 D HN -0.531 7.702 8.370 0.007 0.140 0.506 233 T N 3.404 117.953 114.554 -0.008 0.000 2.720 233 T HA -0.279 nan 4.350 nan 0.000 0.268 233 T C 1.786 176.472 174.700 -0.024 0.000 1.037 233 T CA 4.198 66.292 62.100 -0.011 0.000 1.144 233 T CB -0.319 68.542 68.868 -0.013 0.000 0.864 233 T HN -0.165 8.028 8.240 -0.007 0.043 0.444 234 S N 1.961 117.641 115.700 -0.034 0.000 2.400 234 S HA -0.309 nan 4.470 nan 0.000 0.232 234 S C 1.769 176.330 174.600 -0.066 0.000 1.025 234 S CA 2.831 60.997 58.200 -0.056 0.000 0.993 234 S CB -0.538 62.626 63.200 -0.061 0.000 0.808 234 S HN 0.098 8.379 8.310 -0.027 0.013 0.478 235 L N 2.105 123.302 121.223 -0.043 0.000 2.127 235 L HA -0.055 nan 4.340 nan 0.000 0.203 235 L C 1.243 178.091 176.870 -0.037 0.000 1.080 235 L CA 2.439 57.253 54.840 -0.044 0.000 0.768 235 L CB -0.156 41.892 42.059 -0.018 0.000 0.924 235 L HN -0.866 7.352 8.230 -0.028 -0.004 0.444 236 M N -1.216 118.377 119.600 -0.011 0.000 2.149 236 M HA -0.434 nan 4.480 nan 0.000 0.261 236 M C 2.562 178.865 176.300 0.005 0.000 1.064 236 M CA 1.899 57.208 55.300 0.015 0.000 1.102 236 M CB -1.522 31.092 32.600 0.023 0.000 1.369 236 M HN -0.180 8.104 8.290 -0.010 0.000 0.408 237 E N -0.451 119.734 120.200 -0.024 0.000 2.077 237 E HA -0.377 nan 4.350 nan 0.000 0.193 237 E C 2.219 178.776 176.600 -0.070 0.000 0.989 237 E CA 3.526 59.904 56.400 -0.037 0.000 0.800 237 E CB -0.121 29.546 29.700 -0.055 0.000 0.746 237 E HN -0.082 8.243 8.360 -0.031 0.016 0.452 238 R N -0.545 119.869 120.500 -0.144 0.000 2.061 238 R HA -0.242 nan 4.340 nan 0.000 0.230 238 R C 2.219 178.391 176.300 -0.214 0.000 1.140 238 R CA 2.668 58.575 56.100 -0.321 0.000 0.940 238 R CB -0.631 29.408 30.300 -0.436 0.000 0.839 238 R HN -0.713 7.372 8.270 -0.125 0.110 0.429 239 V N -1.366 118.502 119.914 -0.077 0.000 2.282 239 V HA -0.487 nan 4.120 nan 0.000 0.249 239 V C 2.226 178.422 176.094 0.170 0.000 1.057 239 V CA 4.826 67.156 62.300 0.050 0.000 1.032 239 V CB -0.997 30.867 31.823 0.068 0.000 0.645 239 V HN 0.436 8.580 8.190 -0.076 0.000 0.447 240 T N 0.371 115.005 114.554 0.135 0.000 2.857 240 T HA -0.254 nan 4.350 nan 0.000 0.266 240 T C 1.834 176.622 174.700 0.146 0.000 1.048 240 T CA 4.525 66.718 62.100 0.154 0.000 1.139 240 T CB -0.463 68.466 68.868 0.103 0.000 0.874 240 T HN -0.235 8.053 8.240 0.079 0.000 0.455 241 E N 2.609 122.879 120.200 0.117 0.000 2.015 241 E HA -0.338 nan 4.350 nan 0.000 0.191 241 E C 2.107 178.858 176.600 0.252 0.000 0.991 241 E CA 3.276 59.762 56.400 0.143 0.000 0.802 241 E CB -0.041 29.717 29.700 0.098 0.000 0.759 241 E HN -0.500 7.815 8.360 0.068 0.085 0.447 242 Y N -1.382 118.922 120.300 0.006 0.000 2.128 242 Y HA -0.388 nan 4.550 nan 0.000 0.284 242 Y C 2.228 178.189 175.900 0.102 0.000 1.154 242 Y CA 1.712 59.826 58.100 0.023 0.000 1.149 242 Y CB -0.700 37.749 38.460 -0.019 0.000 0.976 242 Y HN 0.394 8.769 8.280 0.338 0.108 0.505 243 A N -2.621 120.392 122.820 0.320 0.000 1.892 243 A HA -0.397 nan 4.320 nan 0.000 0.218 243 A C 2.502 180.210 177.584 0.207 0.000 1.188 243 A CA 3.031 55.266 52.037 0.329 0.000 0.631 243 A CB -1.058 18.198 19.000 0.427 0.000 0.822 243 A HN -0.161 8.191 8.150 0.337 0.000 0.447 244 E N -1.070 119.229 120.200 0.165 0.000 2.097 244 E HA -0.332 nan 4.350 nan 0.000 0.196 244 E C 2.454 179.102 176.600 0.080 0.000 1.000 244 E CA 3.024 59.488 56.400 0.107 0.000 0.804 244 E CB -0.360 29.395 29.700 0.092 0.000 0.740 244 E HN -0.547 7.924 8.360 0.184 0.000 0.454 245 K N -1.820 118.620 120.400 0.066 0.000 2.209 245 K HA -0.213 nan 4.320 nan 0.000 0.204 245 K C 1.298 177.915 176.600 0.028 0.000 1.048 245 K CA 2.421 58.718 56.287 0.016 0.000 0.940 245 K CB -0.005 32.456 32.500 -0.065 0.000 0.729 245 K HN -0.617 7.585 8.250 0.090 0.102 0.451 246 L N -2.363 118.899 121.223 0.065 0.000 2.791 246 L HA 0.094 nan 4.340 nan 0.000 0.239 246 L C -0.552 176.379 176.870 0.101 0.000 1.203 246 L CA -1.156 53.737 54.840 0.089 0.000 1.002 246 L CB -0.161 41.973 42.059 0.124 0.000 1.295 246 L HN -0.504 7.637 8.230 0.090 0.143 0.504 247 N N -1.053 117.697 118.700 0.084 0.000 1.910 247 N HA -0.445 nan 4.740 nan 0.000 0.214 247 N C -0.174 175.384 175.510 0.079 0.000 1.113 247 N CA 2.799 55.892 53.050 0.072 0.000 3.595 247 N CB -0.893 37.629 38.487 0.059 0.000 0.733 247 N HN -0.045 8.167 8.380 0.075 0.214 0.352 248 L N -3.332 117.955 121.223 0.106 0.000 2.332 248 L HA -0.013 nan 4.340 nan 0.000 0.219 248 L C -0.948 175.971 176.870 0.083 0.000 1.199 248 L CA 0.673 55.566 54.840 0.088 0.000 0.830 248 L CB 0.556 42.696 42.059 0.135 0.000 1.192 248 L HN -0.442 7.768 8.230 0.127 0.096 0.571 249 C N -0.038 119.258 119.300 -0.007 0.000 3.046 249 C HA 0.014 nan 4.460 nan 0.000 0.418 249 C C -0.841 174.076 174.990 -0.122 0.000 1.005 249 C CA 0.763 59.778 59.018 -0.005 0.000 1.060 249 C CB 0.831 28.600 27.740 0.050 0.000 1.496 249 C HN 0.183 8.355 8.230 -0.097 0.000 0.614 250 A N 3.643 126.409 122.820 -0.091 0.000 3.930 250 A HA -0.349 nan 4.320 nan 0.000 0.267 250 A C -0.024 177.440 177.584 -0.200 0.000 0.971 250 A CA 2.181 54.173 52.037 -0.076 0.000 1.197 250 A CB -1.213 17.771 19.000 -0.028 0.000 1.073 250 A HN 0.360 8.537 8.150 0.046 0.000 0.871 251 E N -3.869 116.031 120.200 -0.500 0.000 2.510 251 E HA -0.196 nan 4.350 nan 0.000 0.202 251 E C -1.114 175.284 176.600 -0.336 0.000 1.072 251 E CA 0.768 56.891 56.400 -0.461 0.000 0.883 251 E CB 0.175 29.560 29.700 -0.525 0.000 0.818 251 E HN 0.451 8.330 8.360 -0.620 0.109 0.548 252 Y N -5.835 114.515 120.300 0.084 0.000 2.412 252 Y HA 0.233 nan 4.550 nan 0.000 0.339 252 Y C -1.813 174.223 175.900 0.228 0.000 1.151 252 Y CA -2.347 55.807 58.100 0.090 0.000 1.355 252 Y CB -0.064 38.357 38.460 -0.065 0.000 1.120 252 Y HN -0.615 7.453 8.280 -0.189 0.099 0.529 282 T N -4.640 109.870 114.554 -0.073 0.000 0.541 282 T HA -0.165 nan 4.350 nan 0.000 0.774 282 T C -1.149 173.584 174.700 0.055 0.000 0.992 282 T CA -0.547 61.546 62.100 -0.011 0.000 4.077 282 T CB 0.144 68.995 68.868 -0.029 0.000 2.303 282 T HN -0.479 7.724 8.240 -0.062 0.000 0.398 283 E N 2.898 123.126 120.200 0.046 0.000 1.999 283 E HA -0.042 nan 4.350 nan 0.000 0.296 283 E C -1.280 175.359 176.600 0.065 0.000 1.187 283 E CA -0.397 56.039 56.400 0.059 0.000 1.229 283 E CB -0.659 29.061 29.700 0.033 0.000 1.131 283 E HN 0.075 8.450 8.360 0.025 0.000 0.478 284 N N 4.479 123.242 118.700 0.105 0.000 2.621 284 N HA 0.310 nan 4.740 nan 0.000 0.237 284 N C -1.113 174.486 175.510 0.148 0.000 0.997 284 N CA -3.274 49.846 53.050 0.117 0.000 0.918 284 N CB 0.510 39.069 38.487 0.120 0.000 1.122 284 N HN -0.117 8.312 8.380 0.145 0.039 0.510 285 P HA -0.212 nan 4.420 nan 0.000 0.229 285 P C -0.550 176.823 177.300 0.122 0.000 1.147 285 P CA 1.833 64.995 63.100 0.104 0.000 0.766 285 P CB -0.079 31.671 31.700 0.083 0.000 0.775 286 L N -4.212 117.098 121.223 0.144 0.000 2.286 286 L HA 0.155 nan 4.340 nan 0.000 0.203 286 L C 1.195 178.098 176.870 0.055 0.000 1.068 286 L CA 1.739 56.652 54.840 0.122 0.000 0.811 286 L CB 0.888 43.066 42.059 0.199 0.000 0.989 286 L HN -0.681 7.783 8.230 0.168 -0.133 0.467 287 W N -0.084 121.166 121.300 -0.083 0.000 2.436 287 W HA -0.363 nan 4.660 nan 0.000 0.284 287 W C 1.271 177.738 176.519 -0.087 0.000 1.225 287 W CA 2.808 60.063 57.345 -0.151 0.000 1.271 287 W CB 0.178 29.574 29.460 -0.107 0.000 1.114 287 W HN -0.328 8.179 8.180 0.288 -0.155 0.559 288 D N -0.684 119.719 120.400 0.006 0.000 2.219 288 D HA -0.193 nan 4.640 nan 0.000 0.205 288 D C 1.794 178.077 176.300 -0.028 0.000 0.970 288 D CA 3.628 57.609 54.000 -0.031 0.000 0.851 288 D CB -0.728 40.110 40.800 0.064 0.000 0.943 288 D HN 0.027 8.459 8.370 0.137 0.020 0.488 289 A N -0.640 122.166 122.820 -0.024 0.000 1.975 289 A HA -0.025 nan 4.320 nan 0.000 0.215 289 A C 2.137 179.649 177.584 -0.120 0.000 1.170 289 A CA 2.483 54.494 52.037 -0.043 0.000 0.656 289 A CB -0.332 18.643 19.000 -0.042 0.000 0.821 289 A HN -0.380 7.615 8.150 -0.024 0.140 0.449 290 I N -1.009 119.378 120.570 -0.305 0.000 2.226 290 I HA -0.570 nan 4.170 nan 0.000 0.245 290 I C 1.498 177.466 176.117 -0.249 0.000 1.100 290 I CA 4.175 65.254 61.300 -0.369 0.000 1.374 290 I CB -0.131 37.267 38.000 -1.003 0.000 1.057 290 I HN -0.467 7.429 8.210 -0.372 0.091 0.413 291 V N -1.864 117.776 119.914 -0.458 0.000 2.273 291 V HA -0.278 nan 4.120 nan 0.000 0.242 291 V C 2.721 178.737 176.094 -0.131 0.000 1.035 291 V CA 4.681 66.785 62.300 -0.328 0.000 1.013 291 V CB -0.735 30.831 31.823 -0.429 0.000 0.652 291 V HN -0.587 7.220 8.190 -0.634 0.003 0.452 292 G N -0.350 108.412 108.800 -0.064 0.000 2.459 292 G HA2 -0.276 nan 3.960 nan 0.000 0.217 292 G HA3 -0.276 nan 3.960 nan 0.000 0.217 292 G C 0.690 175.562 174.900 -0.047 0.000 1.183 292 G CA 2.028 47.159 45.100 0.051 0.000 0.776 292 G HN 0.047 8.169 8.290 -0.091 0.114 0.552 293 L N -1.811 119.302 121.223 -0.183 0.000 2.610 293 L HA -0.083 nan 4.340 nan 0.000 0.232 293 L C -0.285 176.466 176.870 -0.198 0.000 1.149 293 L CA -0.193 54.504 54.840 -0.238 0.000 0.872 293 L CB 0.022 42.001 42.059 -0.134 0.000 0.992 293 L HN -0.448 7.573 8.230 -0.152 0.118 0.447 294 G N -3.152 105.558 108.800 -0.150 0.000 2.141 294 G HA2 -0.277 nan 3.960 nan 0.000 0.231 294 G HA3 -0.277 nan 3.960 nan 0.000 0.231 294 G C 0.041 174.768 174.900 -0.288 0.000 0.984 294 G CA 0.060 45.029 45.100 -0.217 0.000 0.660 294 G HN -0.652 7.412 8.290 -0.075 0.182 0.525 295 F N -1.520 118.417 119.950 -0.021 0.000 2.772 295 F HA -0.179 nan 4.527 nan 0.000 0.302 295 F C -0.681 175.188 175.800 0.115 0.000 1.225 295 F CA 0.765 58.800 58.000 0.059 0.000 1.429 295 F CB -0.111 38.953 39.000 0.107 0.000 1.104 295 F HN -0.336 8.066 8.300 0.170 0.000 0.550 296 L N -1.099 120.191 121.223 0.110 0.000 2.529 296 L HA 0.131 nan 4.340 nan 0.000 0.258 296 L C -1.466 175.432 176.870 0.047 0.000 1.032 296 L CA -0.875 54.035 54.840 0.116 0.000 0.899 296 L CB 1.607 43.717 42.059 0.086 0.000 1.174 296 L HN -0.586 7.535 8.230 0.014 0.118 0.458 297 K N 5.454 125.876 120.400 0.037 0.000 2.054 297 K HA -0.113 nan 4.320 nan 0.000 0.242 297 K C -0.805 175.816 176.600 0.036 0.000 1.157 297 K CA -0.734 55.562 56.287 0.014 0.000 1.079 297 K CB -1.178 31.323 32.500 0.002 0.000 1.331 297 K HN 0.585 8.865 8.250 0.049 0.000 0.317 298 D N 6.070 126.491 120.400 0.035 0.000 3.187 298 D HA -0.273 nan 4.640 nan 0.000 0.244 298 D C 0.230 176.573 176.300 0.071 0.000 1.114 298 D CA 1.062 55.089 54.000 0.045 0.000 0.920 298 D CB -1.396 39.424 40.800 0.035 0.000 0.970 298 D HN -0.199 8.161 8.370 0.023 0.024 0.418 299 G N -2.187 106.668 108.800 0.091 0.000 2.356 299 G HA2 -0.522 nan 3.960 nan 0.000 0.296 299 G HA3 -0.522 nan 3.960 nan 0.000 0.296 299 G C -1.720 173.262 174.900 0.137 0.000 1.022 299 G CA 0.521 45.696 45.100 0.125 0.000 0.961 299 G HN 0.276 8.616 8.290 0.083 0.000 0.510 300 V N -2.581 117.412 119.914 0.132 0.000 2.891 300 V HA 0.071 nan 4.120 nan 0.000 0.304 300 V C -1.919 174.224 176.094 0.081 0.000 1.171 300 V CA -1.033 61.346 62.300 0.132 0.000 0.943 300 V CB 2.997 34.897 31.823 0.128 0.000 1.037 300 V HN -0.669 7.574 8.190 0.118 0.018 0.427 301 K N 5.857 126.222 120.400 -0.060 0.000 2.489 301 K HA -0.190 nan 4.320 nan 0.000 0.278 301 K C -1.843 174.727 176.600 -0.050 0.000 1.000 301 K CA 1.369 57.580 56.287 -0.127 0.000 1.012 301 K CB 0.434 32.578 32.500 -0.593 0.000 0.903 301 K HN 0.344 8.528 8.250 -0.110 0.000 0.485 302 N N 0.971 119.719 118.700 0.080 0.000 2.396 302 N HA 0.225 nan 4.740 nan 0.000 0.275 302 N C -1.658 173.865 175.510 0.023 0.000 1.218 302 N CA -0.653 52.411 53.050 0.024 0.000 0.812 302 N CB 3.128 41.600 38.487 -0.025 0.000 1.592 302 N HN 0.059 8.476 8.380 0.217 0.094 0.480 303 I N 3.271 123.803 120.570 -0.064 0.000 2.371 303 I HA 0.366 nan 4.170 nan 0.000 0.282 303 I C -1.761 174.154 176.117 -0.337 0.000 1.031 303 I CA -2.639 58.555 61.300 -0.177 0.000 1.180 303 I CB 0.977 38.926 38.000 -0.085 0.000 1.336 303 I HN 0.225 8.399 8.210 -0.060 0.000 0.467 304 P HA 0.044 nan 4.420 nan 0.000 0.265 304 P C 0.045 177.076 177.300 -0.448 0.000 1.187 304 P CA -0.167 62.657 63.100 -0.460 0.000 0.766 304 P CB 0.680 32.075 31.700 -0.508 0.000 0.820 305 S N 4.404 119.961 115.700 -0.239 0.000 2.382 305 S HA -0.270 nan 4.470 nan 0.000 0.228 305 S C 1.720 176.185 174.600 -0.225 0.000 1.027 305 S CA 2.799 60.882 58.200 -0.195 0.000 0.991 305 S CB -0.396 62.748 63.200 -0.094 0.000 0.823 305 S HN 0.410 8.626 8.310 -0.157 0.000 0.469 306 F N -0.854 118.950 119.950 -0.243 0.000 2.307 306 F HA -0.151 nan 4.527 nan 0.000 0.301 306 F C 1.063 176.772 175.800 -0.152 0.000 1.076 306 F CA 1.385 59.247 58.000 -0.230 0.000 1.383 306 F CB -0.734 37.973 39.000 -0.488 0.000 1.055 306 F HN -0.236 8.082 8.300 0.062 0.019 0.526 307 L N -0.625 119.947 121.223 -1.085 0.000 2.191 307 L HA -0.316 nan 4.340 nan 0.000 0.212 307 L C 1.386 178.063 176.870 -0.322 0.000 1.103 307 L CA 1.504 55.887 54.840 -0.762 0.000 0.769 307 L CB -1.238 40.342 42.059 -0.799 0.000 0.908 307 L HN -0.523 6.897 8.230 -1.281 0.041 0.438 308 S N -3.623 111.940 115.700 -0.227 0.000 2.522 308 S HA -0.106 nan 4.470 nan 0.000 0.227 308 S C 0.235 174.833 174.600 -0.003 0.000 0.986 308 S CA 2.164 60.306 58.200 -0.097 0.000 0.929 308 S CB 0.629 63.778 63.200 -0.086 0.000 0.769 308 S HN -0.203 7.803 8.310 -0.272 0.142 0.529 309 T N -5.150 109.427 114.554 0.037 0.000 3.144 309 T HA 0.378 nan 4.350 nan 0.000 0.290 309 T C -0.422 174.351 174.700 0.121 0.000 0.966 309 T CA -0.988 61.208 62.100 0.160 0.000 0.907 309 T CB 1.147 70.181 68.868 0.277 0.000 1.152 309 T HN -0.621 7.571 8.240 -0.003 0.046 0.532 310 D N 2.301 122.746 120.400 0.075 0.000 2.403 310 D HA -0.003 nan 4.640 nan 0.000 0.278 310 D C -1.276 175.042 176.300 0.030 0.000 1.230 310 D CA -0.634 53.426 54.000 0.100 0.000 1.062 310 D CB 1.668 42.582 40.800 0.190 0.000 1.119 310 D HN -0.634 7.752 8.370 0.027 0.000 0.557 311 N N -0.433 118.297 118.700 0.051 0.000 2.411 311 N HA -0.232 nan 4.740 nan 0.000 0.261 311 N C 1.917 177.422 175.510 -0.009 0.000 1.248 311 N CA 1.351 54.408 53.050 0.012 0.000 0.885 311 N CB 0.265 38.773 38.487 0.035 0.000 1.062 311 N HN 0.034 8.486 8.380 0.120 0.000 0.471 312 I N 5.858 126.423 120.570 -0.009 0.000 2.118 312 I HA -0.439 nan 4.170 nan 0.000 0.241 312 I C 1.445 177.568 176.117 0.011 0.000 1.070 312 I CA 2.487 63.791 61.300 0.007 0.000 1.327 312 I CB -1.032 36.975 38.000 0.013 0.000 1.034 312 I HN 0.175 8.672 8.210 -0.017 -0.297 0.405 313 G N -1.806 106.996 108.800 0.004 0.000 2.469 313 G HA2 -0.455 nan 3.960 nan 0.000 0.219 313 G HA3 -0.455 nan 3.960 nan 0.000 0.219 313 G C 1.214 176.107 174.900 -0.013 0.000 1.150 313 G CA 2.512 47.616 45.100 0.007 0.000 0.763 313 G HN 0.530 8.857 8.290 -0.003 -0.039 0.561 314 T N 3.584 118.102 114.554 -0.061 0.000 2.915 314 T HA -0.208 nan 4.350 nan 0.000 0.269 314 T C 2.428 177.078 174.700 -0.084 0.000 1.071 314 T CA 4.366 66.374 62.100 -0.155 0.000 1.132 314 T CB -0.445 68.218 68.868 -0.342 0.000 0.878 314 T HN -0.454 7.885 8.240 -0.051 -0.130 0.479 315 R N 1.063 121.543 120.500 -0.035 0.000 2.066 315 R HA -0.282 nan 4.340 nan 0.000 0.232 315 R C 2.203 178.551 176.300 0.081 0.000 1.131 315 R CA 3.764 59.870 56.100 0.009 0.000 0.955 315 R CB -0.321 29.979 30.300 -0.001 0.000 0.851 315 R HN -0.600 7.521 8.270 -0.033 0.129 0.432 316 E N -1.325 118.911 120.200 0.061 0.000 2.106 316 E HA -0.279 nan 4.350 nan 0.000 0.192 316 E C 2.642 179.290 176.600 0.079 0.000 0.984 316 E CA 3.027 59.469 56.400 0.070 0.000 0.806 316 E CB -0.224 29.516 29.700 0.066 0.000 0.750 316 E HN 0.053 8.438 8.360 0.042 0.000 0.458 317 T N 2.202 116.808 114.554 0.085 0.000 2.857 317 T HA -0.164 nan 4.350 nan 0.000 0.266 317 T C 1.523 176.282 174.700 0.099 0.000 1.048 317 T CA 4.489 66.663 62.100 0.123 0.000 1.139 317 T CB -0.612 68.331 68.868 0.126 0.000 0.874 317 T HN -0.040 8.236 8.240 0.061 0.000 0.455 318 F N 3.025 122.956 119.950 -0.032 0.000 2.102 318 F HA -0.350 nan 4.527 nan 0.000 0.298 318 F C 0.815 176.576 175.800 -0.065 0.000 1.105 318 F CA 3.389 61.355 58.000 -0.057 0.000 1.239 318 F CB 0.201 39.174 39.000 -0.046 0.000 0.991 318 F HN -0.556 7.861 8.300 0.195 0.000 0.474 319 L N -2.301 118.915 121.223 -0.012 0.000 2.079 319 L HA -0.524 nan 4.340 nan 0.000 0.210 319 L C 2.100 178.874 176.870 -0.160 0.000 1.081 319 L CA 2.834 57.630 54.840 -0.072 0.000 0.752 319 L CB -0.607 41.479 42.059 0.045 0.000 0.896 319 L HN -0.413 7.927 8.230 0.183 0.000 0.433 320 A N -1.587 121.175 122.820 -0.097 0.000 1.877 320 A HA -0.302 nan 4.320 nan 0.000 0.216 320 A C 2.160 179.633 177.584 -0.185 0.000 1.186 320 A CA 3.251 55.261 52.037 -0.045 0.000 0.620 320 A CB -1.053 18.015 19.000 0.112 0.000 0.822 320 A HN -0.415 7.712 8.150 -0.038 0.000 0.443 321 G N -1.972 106.546 108.800 -0.470 0.000 2.422 321 G HA2 -0.323 nan 3.960 nan 0.000 0.218 321 G HA3 -0.323 nan 3.960 nan 0.000 0.218 321 G C 1.302 175.836 174.900 -0.610 0.000 1.146 321 G CA 1.772 46.306 45.100 -0.944 0.000 0.769 321 G HN -0.547 7.509 8.290 -0.389 0.000 0.547 322 L N 1.065 121.953 121.223 -0.559 0.000 2.141 322 L HA -0.273 nan 4.340 nan 0.000 0.209 322 L C 1.880 178.606 176.870 -0.240 0.000 1.094 322 L CA 2.557 57.154 54.840 -0.406 0.000 0.763 322 L CB 0.091 41.895 42.059 -0.425 0.000 0.908 322 L HN -0.610 7.233 8.230 -0.644 0.000 0.437 323 I N -0.768 119.681 120.570 -0.201 0.000 2.406 323 I HA -0.512 nan 4.170 nan 0.000 0.249 323 I C 2.104 178.167 176.117 -0.090 0.000 1.122 323 I CA 3.968 65.196 61.300 -0.120 0.000 1.431 323 I CB -0.205 37.744 38.000 -0.084 0.000 1.087 323 I HN -0.271 7.684 8.210 -0.230 0.117 0.424 324 D N -0.203 120.129 120.400 -0.114 0.000 2.117 324 D HA -0.229 nan 4.640 nan 0.000 0.197 324 D C 1.215 177.461 176.300 -0.090 0.000 0.987 324 D CA 2.971 56.927 54.000 -0.073 0.000 0.829 324 D CB -0.254 40.512 40.800 -0.057 0.000 0.961 324 D HN 0.192 8.283 8.370 -0.165 0.180 0.460 325 S N -1.477 114.132 115.700 -0.151 0.000 2.336 325 S HA -0.112 nan 4.470 nan 0.000 0.214 325 S C 0.569 175.130 174.600 -0.065 0.000 1.032 325 S CA 1.730 59.858 58.200 -0.120 0.000 1.001 325 S CB 0.772 63.875 63.200 -0.163 0.000 0.953 325 S HN -0.387 7.793 8.310 -0.216 0.000 0.430 326 D N 1.671 122.031 120.400 -0.067 0.000 2.819 326 D HA 0.328 nan 4.640 nan 0.000 0.326 326 D C -1.383 174.903 176.300 -0.024 0.000 1.408 326 D CA -0.831 53.153 54.000 -0.027 0.000 0.811 326 D CB 1.657 42.444 40.800 -0.023 0.000 1.148 326 D HN -0.627 7.684 8.370 -0.100 0.000 0.457 327 G N -1.441 107.340 108.800 -0.033 0.000 2.820 327 G HA2 0.586 nan 3.960 nan 0.000 0.291 327 G HA3 0.586 nan 3.960 nan 0.000 0.291 327 G C -3.141 171.793 174.900 0.057 0.000 1.323 327 G CA -1.116 43.941 45.100 -0.072 0.000 1.055 327 G HN -0.520 7.749 8.290 -0.034 0.000 0.520 328 Y N -6.122 114.164 120.300 -0.024 0.000 2.474 328 Y HA 0.343 nan 4.550 nan 0.000 0.326 328 Y C -2.465 173.440 175.900 0.007 0.000 1.160 328 Y CA -1.813 56.283 58.100 -0.006 0.000 1.056 328 Y CB 1.202 39.661 38.460 -0.001 0.000 1.330 328 Y HN -0.621 7.499 8.280 -0.267 0.000 0.447 329 V N 1.272 121.326 119.914 0.232 0.000 2.630 329 V HA 0.812 nan 4.120 nan 0.000 0.305 329 V C -1.534 174.673 176.094 0.188 0.000 1.046 329 V CA -2.647 59.741 62.300 0.148 0.000 0.934 329 V CB 2.043 33.899 31.823 0.056 0.000 1.003 329 V HN 0.297 8.614 8.190 0.211 0.000 0.451 330 T N 1.584 116.228 114.554 0.150 0.000 2.901 330 T HA 0.481 nan 4.350 nan 0.000 0.293 330 T C -1.379 173.364 174.700 0.073 0.000 1.084 330 T CA -0.968 61.209 62.100 0.128 0.000 1.008 330 T CB 3.356 72.329 68.868 0.176 0.000 1.170 330 T HN 0.664 8.975 8.240 0.118 0.000 0.509 331 D N -0.719 119.710 120.400 0.049 0.000 2.525 331 D HA 0.219 nan 4.640 nan 0.000 0.231 331 D C 1.437 177.735 176.300 -0.002 0.000 1.216 331 D CA 0.278 54.290 54.000 0.019 0.000 0.813 331 D CB 0.563 41.363 40.800 -0.001 0.000 1.108 331 D HN 0.236 8.636 8.370 0.049 0.000 0.524 332 E N 0.030 120.232 120.200 0.003 0.000 2.054 332 E HA -0.289 nan 4.350 nan 0.000 0.225 332 E C 1.059 177.537 176.600 -0.203 0.000 1.048 332 E CA 2.653 58.997 56.400 -0.094 0.000 0.899 332 E CB -0.117 29.589 29.700 0.010 0.000 0.801 332 E HN 0.238 8.620 8.360 0.038 0.000 0.495 333 H N -0.640 118.433 119.070 0.004 0.000 2.410 333 H HA 0.168 nan 4.556 nan 0.000 0.232 333 H C -0.288 175.040 175.328 -0.001 0.000 1.535 333 H CA -0.969 55.078 56.048 -0.002 0.000 1.310 333 H CB -1.062 28.696 29.762 -0.007 0.000 1.518 333 H HN 0.006 8.445 8.280 0.264 0.000 0.545 334 G N 1.281 110.123 108.800 0.070 0.000 2.785 334 G HA2 -0.318 nan 3.960 nan 0.000 0.686 334 G HA3 -0.318 nan 3.960 nan 0.000 0.686 334 G C -1.848 173.074 174.900 0.036 0.000 1.155 334 G CA -0.855 44.271 45.100 0.043 0.000 0.760 334 G HN -0.488 7.773 8.290 0.026 0.044 0.624 335 I N 2.060 122.636 120.570 0.010 0.000 2.775 335 I HA -0.127 nan 4.170 nan 0.000 0.290 335 I C -1.747 174.380 176.117 0.017 0.000 1.203 335 I CA 0.466 61.768 61.300 0.003 0.000 1.433 335 I CB 0.645 38.626 38.000 -0.032 0.000 1.354 335 I HN 0.029 8.237 8.210 -0.003 0.000 0.579 336 K N 6.466 126.884 120.400 0.030 0.000 2.557 336 K HA 0.472 nan 4.320 nan 0.000 0.261 336 K C -2.784 173.830 176.600 0.023 0.000 0.932 336 K CA -0.433 55.878 56.287 0.040 0.000 0.829 336 K CB 4.359 36.905 32.500 0.078 0.000 1.358 336 K HN 0.044 8.314 8.250 0.033 0.000 0.430 337 A N 3.796 126.608 122.820 -0.012 0.000 2.355 337 A HA 0.888 nan 4.320 nan 0.000 0.324 337 A C -2.161 175.318 177.584 -0.176 0.000 1.117 337 A CA -1.797 50.191 52.037 -0.082 0.000 0.785 337 A CB 3.524 22.481 19.000 -0.071 0.000 1.254 337 A HN 0.389 8.540 8.150 0.002 0.000 0.453 338 T N 3.557 117.871 114.554 -0.400 0.000 2.930 338 T HA 0.504 nan 4.350 nan 0.000 0.313 338 T C -0.979 173.410 174.700 -0.519 0.000 1.019 338 T CA 0.117 61.859 62.100 -0.597 0.000 1.004 338 T CB 0.276 68.519 68.868 -1.041 0.000 0.987 338 T HN 0.101 8.086 8.240 -0.425 0.000 0.456 339 I N 6.941 127.314 120.570 -0.328 0.000 2.428 339 I HA 0.288 nan 4.170 nan 0.000 0.296 339 I C -1.590 174.418 176.117 -0.183 0.000 0.985 339 I CA -0.582 60.594 61.300 -0.207 0.000 1.260 339 I CB 1.846 39.770 38.000 -0.128 0.000 1.389 339 I HN 0.000 8.030 8.210 -0.300 0.000 0.484 340 K N 5.055 125.393 120.400 -0.103 0.000 2.259 340 K HA 0.682 nan 4.320 nan 0.000 0.252 340 K C -1.541 175.059 176.600 0.001 0.000 0.936 340 K CA -1.317 54.938 56.287 -0.054 0.000 0.810 340 K CB 2.368 34.850 32.500 -0.029 0.000 1.143 340 K HN -0.249 7.951 8.250 -0.084 0.000 0.427 341 T N 2.172 116.753 114.554 0.045 0.000 2.942 341 T HA 0.402 nan 4.350 nan 0.000 0.327 341 T C -1.620 173.147 174.700 0.112 0.000 1.360 341 T CA -0.776 61.387 62.100 0.105 0.000 1.055 341 T CB 1.630 70.597 68.868 0.165 0.000 1.261 341 T HN 0.226 8.493 8.240 0.044 0.000 0.485 342 I N -0.681 119.901 120.570 0.019 0.000 3.883 342 I HA 0.438 nan 4.170 nan 0.000 0.326 342 I C -0.391 175.692 176.117 -0.056 0.000 1.283 342 I CA -0.379 60.871 61.300 -0.082 0.000 1.161 342 I CB 0.697 38.563 38.000 -0.224 0.000 1.012 342 I HN 0.347 8.568 8.210 0.017 0.000 0.421 343 H N 2.080 121.234 119.070 0.141 0.000 2.562 343 H HA 0.163 nan 4.556 nan 0.000 0.314 343 H C 0.636 176.021 175.328 0.095 0.000 1.079 343 H CA 0.206 56.319 56.048 0.108 0.000 1.349 343 H CB 0.682 30.480 29.762 0.060 0.000 1.432 343 H HN -0.379 7.958 8.280 0.193 0.058 0.479 344 T N 6.652 121.298 114.554 0.153 0.000 2.942 344 T HA -0.140 nan 4.350 nan 0.000 0.265 344 T C 0.997 175.683 174.700 -0.024 0.000 1.062 344 T CA 3.989 66.075 62.100 -0.024 0.000 1.139 344 T CB -0.342 68.510 68.868 -0.026 0.000 0.883 344 T HN 0.664 9.006 8.240 0.170 0.000 0.468 345 S N 1.767 117.493 115.700 0.044 0.000 2.387 345 S HA -0.229 nan 4.470 nan 0.000 0.226 345 S C 1.938 176.540 174.600 0.003 0.000 1.026 345 S CA 2.960 61.167 58.200 0.010 0.000 0.972 345 S CB -0.506 62.708 63.200 0.023 0.000 0.814 345 S HN 0.040 8.414 8.310 0.107 0.000 0.477 346 V N 3.585 123.527 119.914 0.047 0.000 2.379 346 V HA -0.279 nan 4.120 nan 0.000 0.245 346 V C 1.716 177.827 176.094 0.028 0.000 1.044 346 V CA 3.407 65.737 62.300 0.050 0.000 1.036 346 V CB -1.396 30.477 31.823 0.082 0.000 0.664 346 V HN -0.130 8.122 8.190 0.104 0.000 0.453 347 R N -0.660 119.850 120.500 0.015 0.000 2.113 347 R HA -0.442 nan 4.340 nan 0.000 0.244 347 R C 2.007 178.260 176.300 -0.078 0.000 1.142 347 R CA 3.536 59.610 56.100 -0.044 0.000 0.953 347 R CB -0.624 29.577 30.300 -0.165 0.000 0.860 347 R HN -0.432 7.866 8.270 0.047 0.000 0.438 348 D N -2.896 117.448 120.400 -0.094 0.000 2.249 348 D HA -0.034 nan 4.640 nan 0.000 0.205 348 D C 2.028 178.278 176.300 -0.084 0.000 0.962 348 D CA 2.776 56.717 54.000 -0.098 0.000 0.860 348 D CB -0.032 40.704 40.800 -0.106 0.000 0.955 348 D HN -0.510 7.806 8.370 -0.090 0.000 0.505 349 G N -0.313 108.445 108.800 -0.071 0.000 2.464 349 G HA2 -0.132 nan 3.960 nan 0.000 0.217 349 G HA3 -0.132 nan 3.960 nan 0.000 0.217 349 G C 1.213 176.071 174.900 -0.070 0.000 1.138 349 G CA 1.392 46.440 45.100 -0.087 0.000 0.793 349 G HN -0.534 7.632 8.290 -0.056 0.090 0.539 350 L N 1.141 122.348 121.223 -0.027 0.000 2.131 350 L HA -0.063 nan 4.340 nan 0.000 0.206 350 L C 1.500 178.358 176.870 -0.020 0.000 1.087 350 L CA 2.692 57.537 54.840 0.009 0.000 0.767 350 L CB -0.154 41.925 42.059 0.034 0.000 0.917 350 L HN -0.126 8.057 8.230 -0.024 0.033 0.441 351 V N -1.120 118.767 119.914 -0.045 0.000 2.343 351 V HA -0.501 nan 4.120 nan 0.000 0.247 351 V C 1.897 177.944 176.094 -0.079 0.000 1.051 351 V CA 4.744 67.008 62.300 -0.061 0.000 1.036 351 V CB -1.055 30.719 31.823 -0.081 0.000 0.654 351 V HN -0.525 7.634 8.190 -0.052 0.000 0.451 352 S N -0.780 114.865 115.700 -0.090 0.000 2.436 352 S HA -0.234 nan 4.470 nan 0.000 0.228 352 S C 2.034 176.592 174.600 -0.070 0.000 1.014 352 S CA 2.995 61.136 58.200 -0.098 0.000 0.950 352 S CB 0.360 63.495 63.200 -0.109 0.000 0.784 352 S HN -0.606 7.651 8.310 -0.089 0.000 0.504 353 L N 2.660 123.845 121.223 -0.063 0.000 2.027 353 L HA -0.230 nan 4.340 nan 0.000 0.206 353 L C 1.210 178.078 176.870 -0.002 0.000 1.074 353 L CA 2.709 57.519 54.840 -0.050 0.000 0.745 353 L CB -0.456 41.573 42.059 -0.050 0.000 0.898 353 L HN -0.679 7.393 8.230 -0.065 0.119 0.433 354 A N -1.797 121.030 122.820 0.011 0.000 1.898 354 A HA -0.291 nan 4.320 nan 0.000 0.216 354 A C 2.269 179.889 177.584 0.059 0.000 1.181 354 A CA 2.991 55.049 52.037 0.035 0.000 0.620 354 A CB -0.604 18.414 19.000 0.029 0.000 0.819 354 A HN 0.228 8.377 8.150 -0.000 0.000 0.442 355 R N -2.688 117.836 120.500 0.040 0.000 2.148 355 R HA -0.263 nan 4.340 nan 0.000 0.227 355 R C 3.072 179.454 176.300 0.136 0.000 1.103 355 R CA 2.745 58.907 56.100 0.103 0.000 0.983 355 R CB -0.081 30.167 30.300 -0.087 0.000 0.874 355 R HN -0.126 8.141 8.270 -0.006 0.000 0.451 356 S N 1.126 116.864 115.700 0.063 0.000 2.423 356 S HA -0.216 nan 4.470 nan 0.000 0.231 356 S C 1.459 176.112 174.600 0.087 0.000 1.014 356 S CA 3.138 61.378 58.200 0.067 0.000 0.965 356 S CB -0.255 62.959 63.200 0.025 0.000 0.785 356 S HN -0.215 7.983 8.310 0.026 0.128 0.495 357 L N -1.217 120.058 121.223 0.087 0.000 2.492 357 L HA -0.056 nan 4.340 nan 0.000 0.223 357 L C -0.163 176.776 176.870 0.115 0.000 1.132 357 L CA 0.283 55.180 54.840 0.095 0.000 0.850 357 L CB 0.026 42.136 42.059 0.084 0.000 0.966 357 L HN -0.860 7.290 8.230 0.077 0.126 0.454 358 G N -3.010 105.871 108.800 0.136 0.000 2.140 358 G HA2 -0.418 nan 3.960 nan 0.000 0.211 358 G HA3 -0.418 nan 3.960 nan 0.000 0.211 358 G C -0.901 174.060 174.900 0.101 0.000 1.013 358 G CA -0.075 45.095 45.100 0.116 0.000 0.705 358 G HN -0.436 7.754 8.290 0.162 0.197 0.508 359 L N -1.708 119.595 121.223 0.134 0.000 2.375 359 L HA 0.597 nan 4.340 nan 0.000 0.268 359 L C -0.359 176.617 176.870 0.178 0.000 1.058 359 L CA -0.733 54.172 54.840 0.108 0.000 0.803 359 L CB 1.236 43.342 42.059 0.078 0.000 1.212 359 L HN -0.707 7.614 8.230 0.152 0.000 0.451 360 V N 2.186 122.184 119.914 0.140 0.000 2.432 360 V HA 0.175 nan 4.120 nan 0.000 0.275 360 V C -1.144 175.033 176.094 0.138 0.000 1.043 360 V CA -0.152 62.255 62.300 0.177 0.000 0.925 360 V CB -0.138 31.759 31.823 0.124 0.000 0.985 360 V HN 0.726 8.857 8.190 0.094 0.115 0.466 361 V N 7.065 127.058 119.914 0.133 0.000 2.735 361 V HA 0.751 nan 4.120 nan 0.000 0.310 361 V C -1.404 174.746 176.094 0.092 0.000 1.061 361 V CA -1.618 60.736 62.300 0.089 0.000 0.913 361 V CB 2.537 34.379 31.823 0.030 0.000 1.005 361 V HN 0.312 8.601 8.190 0.166 0.000 0.428 362 S N 4.862 120.648 115.700 0.142 0.000 2.556 362 S HA 0.474 nan 4.470 nan 0.000 0.271 362 S C -1.989 172.763 174.600 0.254 0.000 1.135 362 S CA -0.989 57.320 58.200 0.181 0.000 0.858 362 S CB 2.827 66.136 63.200 0.182 0.000 1.114 362 S HN 0.288 8.699 8.310 0.168 0.000 0.468 363 V N 0.727 120.789 119.914 0.247 0.000 2.876 363 V HA 0.589 nan 4.120 nan 0.000 0.312 363 V C -1.391 174.928 176.094 0.375 0.000 1.085 363 V CA -1.463 60.985 62.300 0.247 0.000 0.945 363 V CB 3.110 35.013 31.823 0.134 0.000 1.017 363 V HN 0.290 8.617 8.190 0.229 0.000 0.428 364 N N 2.055 120.955 118.700 0.333 0.000 2.277 364 N HA 0.464 nan 4.740 nan 0.000 0.286 364 N C -2.314 173.346 175.510 0.249 0.000 1.140 364 N CA -0.342 52.862 53.050 0.258 0.000 0.799 364 N CB 5.252 43.871 38.487 0.220 0.000 1.596 364 N HN 0.231 8.765 8.380 0.257 0.000 0.473 365 A N 1.533 124.469 122.820 0.193 0.000 2.304 365 A HA 0.640 nan 4.320 nan 0.000 0.301 365 A C -1.135 176.441 177.584 -0.014 0.000 1.132 365 A CA -1.129 50.981 52.037 0.122 0.000 0.819 365 A CB 1.058 20.168 19.000 0.184 0.000 1.094 365 A HN 0.388 8.615 8.150 0.128 0.000 0.492 366 E N 0.047 120.172 120.200 -0.125 0.000 2.459 366 E HA 0.468 nan 4.350 nan 0.000 0.275 366 E C -2.529 173.997 176.600 -0.122 0.000 0.987 366 E CA -2.643 53.702 56.400 -0.092 0.000 0.828 366 E CB 2.716 32.375 29.700 -0.068 0.000 1.428 366 E HN 0.139 8.334 8.360 -0.275 0.000 0.457 367 P HA 0.229 nan 4.420 nan 0.000 0.284 367 P C -1.907 175.341 177.300 -0.086 0.000 1.258 367 P CA -0.955 62.103 63.100 -0.069 0.000 0.824 367 P CB 1.177 32.855 31.700 -0.037 0.000 1.038 368 A N 2.369 125.136 122.820 -0.088 0.000 3.293 368 A HA 0.041 nan 4.320 nan 0.000 0.163 368 A C -0.533 176.991 177.584 -0.100 0.000 2.052 368 A CA -0.638 51.338 52.037 -0.102 0.000 1.062 368 A CB 0.694 19.630 19.000 -0.106 0.000 1.908 368 A HN -0.051 8.057 8.150 -0.070 0.000 0.790 369 K N -2.615 117.707 120.400 -0.129 0.000 2.416 369 K HA 0.347 nan 4.320 nan 0.000 0.244 369 K C -1.695 174.776 176.600 -0.214 0.000 1.044 369 K CA -0.263 55.942 56.287 -0.136 0.000 0.972 369 K CB 1.729 34.159 32.500 -0.116 0.000 1.286 369 K HN 0.033 8.200 8.250 -0.139 0.000 0.500 370 V N -0.641 119.167 119.914 -0.176 0.000 2.795 370 V HA 0.058 nan 4.120 nan 0.000 0.272 370 V C -1.392 174.638 176.094 -0.106 0.000 1.130 370 V CA -0.396 61.790 62.300 -0.190 0.000 0.931 370 V CB 1.629 33.377 31.823 -0.124 0.000 1.062 370 V HN -0.172 7.943 8.190 -0.125 0.000 0.476 371 D N 7.847 128.188 120.400 -0.099 0.000 2.316 371 D HA 0.213 nan 4.640 nan 0.000 0.245 371 D C 0.689 176.973 176.300 -0.027 0.000 1.171 371 D CA -0.359 53.610 54.000 -0.051 0.000 0.856 371 D CB 0.206 40.981 40.800 -0.042 0.000 1.090 371 D HN -0.014 8.262 8.370 -0.137 0.012 0.476 372 M N 4.237 123.826 119.600 -0.019 0.000 2.612 372 M HA -0.470 nan 4.480 nan 0.000 0.194 372 M C -1.225 175.076 176.300 0.001 0.000 0.530 372 M CA 1.211 56.507 55.300 -0.006 0.000 0.548 372 M CB -1.946 30.654 32.600 -0.001 0.000 2.013 372 M HN 0.648 8.924 8.290 -0.023 0.000 0.711 373 N N -6.627 112.069 118.700 -0.005 0.000 2.999 373 N HA -0.202 nan 4.740 nan 0.000 0.242 373 N C -0.403 175.134 175.510 0.046 0.000 1.016 373 N CA 0.421 53.479 53.050 0.012 0.000 0.894 373 N CB -1.160 37.342 38.487 0.024 0.000 1.113 373 N HN 0.069 8.408 8.380 -0.021 0.029 0.555 374 G N -1.334 107.474 108.800 0.014 0.000 2.581 374 G HA2 0.114 nan 3.960 nan 0.000 0.194 374 G HA3 0.114 nan 3.960 nan 0.000 0.194 374 G C -1.053 173.768 174.900 -0.131 0.000 1.814 374 G CA 0.583 45.737 45.100 0.092 0.000 0.745 374 G HN -0.298 7.890 8.290 -0.023 0.089 0.802 375 T N 2.719 117.238 114.554 -0.057 0.000 2.155 375 T HA -0.454 nan 4.350 nan 0.000 0.227 375 T C -0.396 174.165 174.700 -0.231 0.000 1.026 375 T CA 0.801 62.843 62.100 -0.097 0.000 1.465 375 T CB -0.073 nan 68.868 nan 0.000 1.016 375 T HN -0.057 8.185 8.240 0.004 0.000 0.405 376 K N 4.827 125.152 120.400 -0.125 0.000 7.559 376 K HA -0.360 nan 4.320 nan 0.000 0.589 376 K C -2.074 174.342 176.600 -0.307 0.000 2.590 376 K CA 0.815 57.028 56.287 -0.124 0.000 2.018 376 K CB 0.238 32.666 32.500 -0.119 0.000 2.068 376 K HN 0.307 8.546 8.250 -0.019 0.000 0.260 377 H N 1.810 120.859 119.070 -0.034 0.000 3.038 377 H HA 0.200 nan 4.556 nan 0.000 0.289 377 H C 0.226 175.526 175.328 -0.047 0.000 1.510 377 H CA -0.727 55.300 56.048 -0.035 0.000 1.227 377 H CB 2.883 32.631 29.762 -0.023 0.000 1.880 377 H HN -0.039 8.272 8.280 0.052 0.000 0.594 378 K N -0.943 119.551 120.400 0.156 0.000 10.881 378 K HA -0.384 nan 4.320 nan 0.000 0.508 378 K C -0.784 175.801 176.600 -0.026 0.000 0.426 378 K CA 2.115 58.433 56.287 0.051 0.000 1.827 378 K CB -0.213 32.310 32.500 0.038 0.000 0.800 378 K HN 0.279 8.697 8.250 0.280 0.000 1.232 379 I N -2.565 117.958 120.570 -0.078 0.000 2.913 379 I HA 0.189 nan 4.170 nan 0.000 0.302 379 I C -2.334 173.577 176.117 -0.343 0.000 1.246 379 I CA -1.756 59.423 61.300 -0.203 0.000 1.010 379 I CB 2.723 40.599 38.000 -0.206 0.000 1.259 379 I HN -0.408 7.769 8.210 -0.054 0.000 0.434 380 S N 3.210 118.605 115.700 -0.509 0.000 2.685 380 S HA 0.552 nan 4.470 nan 0.000 0.282 380 S C -2.318 171.770 174.600 -0.854 0.000 1.159 380 S CA -1.362 56.509 58.200 -0.548 0.000 0.833 380 S CB 2.748 65.806 63.200 -0.237 0.000 1.151 380 S HN -0.055 7.988 8.310 -0.445 0.000 0.485 381 Y N -2.824 117.464 120.300 -0.019 0.000 2.462 381 Y HA 0.530 nan 4.550 nan 0.000 0.346 381 Y C -1.415 174.440 175.900 -0.076 0.000 0.976 381 Y CA -1.784 56.302 58.100 -0.023 0.000 1.044 381 Y CB 4.154 42.609 38.460 -0.008 0.000 1.230 381 Y HN 0.619 8.731 8.280 -0.100 0.108 0.455 382 A N 2.009 124.841 122.820 0.019 0.000 2.256 382 A HA 0.718 nan 4.320 nan 0.000 0.317 382 A C -2.232 175.115 177.584 -0.394 0.000 1.318 382 A CA -1.714 50.168 52.037 -0.257 0.000 0.894 382 A CB 1.074 19.879 19.000 -0.326 0.000 1.165 382 A HN 0.880 9.159 8.150 0.097 -0.070 0.525 383 I N 4.200 124.530 120.570 -0.401 0.000 2.330 383 I HA 0.607 nan 4.170 nan 0.000 0.289 383 I C -2.623 173.260 176.117 -0.390 0.000 1.001 383 I CA -2.087 59.048 61.300 -0.275 0.000 1.193 383 I CB 1.737 39.681 38.000 -0.094 0.000 1.345 383 I HN 0.256 8.256 8.210 -0.350 0.000 0.461 384 Y N 8.390 128.678 120.300 -0.021 0.000 2.320 384 Y HA 0.394 nan 4.550 nan 0.000 0.334 384 Y C -0.738 175.152 175.900 -0.018 0.000 1.055 384 Y CA -1.621 56.458 58.100 -0.035 0.000 1.143 384 Y CB 1.440 39.892 38.460 -0.012 0.000 1.193 384 Y HN 0.546 8.886 8.280 0.101 0.000 0.477 385 M N 3.264 122.925 119.600 0.101 0.000 2.326 385 M HA 0.611 nan 4.480 nan 0.000 0.306 385 M C -1.613 174.720 176.300 0.056 0.000 1.054 385 M CA -0.753 54.585 55.300 0.064 0.000 0.922 385 M CB 3.223 35.834 32.600 0.018 0.000 1.632 385 M HN 0.547 8.882 8.290 0.074 0.000 0.436 386 S N 0.075 115.809 115.700 0.056 0.000 2.651 386 S HA 0.715 nan 4.470 nan 0.000 0.279 386 S C -0.490 174.125 174.600 0.025 0.000 1.148 386 S CA -1.930 56.291 58.200 0.035 0.000 0.837 386 S CB 2.891 66.116 63.200 0.043 0.000 1.138 386 S HN 0.737 9.088 8.310 0.069 0.000 0.478 387 G N -1.377 107.423 108.800 -0.001 0.000 4.470 387 G HA2 -0.046 nan 3.960 nan 0.000 0.220 387 G HA3 -0.046 nan 3.960 nan 0.000 0.220 387 G C -0.249 174.618 174.900 -0.055 0.000 0.780 387 G CA 0.329 45.420 45.100 -0.014 0.000 0.977 387 G HN 0.698 8.983 8.290 -0.008 0.000 0.749 388 G N 1.450 110.211 108.800 -0.066 0.000 2.565 388 G HA2 -0.581 nan 3.960 nan 0.000 0.295 388 G HA3 -0.581 nan 3.960 nan 0.000 0.295 388 G C -0.226 174.559 174.900 -0.193 0.000 1.165 388 G CA 1.227 46.266 45.100 -0.101 0.000 0.977 388 G HN -0.141 8.121 8.290 -0.047 0.000 0.546 389 D N 4.181 124.416 120.400 -0.275 0.000 2.310 389 D HA -0.021 nan 4.640 nan 0.000 0.212 389 D C 2.039 177.800 176.300 -0.898 0.000 0.965 389 D CA 1.941 55.609 54.000 -0.553 0.000 0.879 389 D CB -0.270 40.175 40.800 -0.591 0.000 0.921 389 D HN 0.199 8.449 8.370 -0.200 0.000 0.510 390 V N -0.420 119.169 119.914 -0.541 0.000 2.379 390 V HA -0.289 nan 4.120 nan 0.000 0.245 390 V C 1.321 177.287 176.094 -0.213 0.000 1.044 390 V CA 3.801 65.907 62.300 -0.322 0.000 1.036 390 V CB -0.557 31.240 31.823 -0.042 0.000 0.664 390 V HN -0.770 7.181 8.190 -0.332 0.040 0.453 391 L N -1.710 119.409 121.223 -0.174 0.000 2.109 391 L HA -0.082 nan 4.340 nan 0.000 0.207 391 L C 1.546 178.324 176.870 -0.155 0.000 1.086 391 L CA 2.081 56.849 54.840 -0.119 0.000 0.760 391 L CB -0.459 41.552 42.059 -0.080 0.000 0.910 391 L HN -0.830 7.217 8.230 -0.174 0.078 0.437 392 L N -1.367 119.726 121.223 -0.217 0.000 2.191 392 L HA -0.428 nan 4.340 nan 0.000 0.212 392 L C 2.145 178.892 176.870 -0.206 0.000 1.103 392 L CA 3.060 57.767 54.840 -0.221 0.000 0.769 392 L CB -0.896 41.024 42.059 -0.232 0.000 0.908 392 L HN 0.346 8.246 8.230 -0.253 0.178 0.438 393 N N -1.367 117.201 118.700 -0.221 0.000 2.459 393 N HA -0.181 nan 4.740 nan 0.000 0.181 393 N C 1.562 177.056 175.510 -0.026 0.000 1.046 393 N CA 2.876 55.870 53.050 -0.092 0.000 0.904 393 N CB 0.118 38.590 38.487 -0.026 0.000 0.964 393 N HN -0.501 7.658 8.380 -0.320 0.029 0.444 394 V N 0.429 120.314 119.914 -0.049 0.000 2.492 394 V HA -0.148 nan 4.120 nan 0.000 0.241 394 V C 1.778 177.851 176.094 -0.034 0.000 1.041 394 V CA 3.673 65.965 62.300 -0.014 0.000 1.057 394 V CB 0.079 31.895 31.823 -0.010 0.000 0.711 394 V HN -0.322 7.652 8.190 -0.088 0.163 0.468 395 L N -2.047 119.124 121.223 -0.087 0.000 2.353 395 L HA -0.300 nan 4.340 nan 0.000 0.220 395 L C 2.035 178.781 176.870 -0.208 0.000 1.133 395 L CA 2.883 57.650 54.840 -0.122 0.000 0.798 395 L CB -0.656 41.310 42.059 -0.155 0.000 0.922 395 L HN 0.085 8.254 8.230 -0.103 0.000 0.445 396 S N -3.163 112.405 115.700 -0.220 0.000 2.701 396 S HA -0.104 nan 4.470 nan 0.000 0.220 396 S C 0.871 175.528 174.600 0.094 0.000 0.954 396 S CA 1.385 59.432 58.200 -0.255 0.000 0.936 396 S CB -0.454 62.631 63.200 -0.192 0.000 0.777 396 S HN -0.413 7.756 8.310 -0.160 0.045 0.518 397 K N -0.736 119.728 120.400 0.106 0.000 2.402 397 K HA 0.268 nan 4.320 nan 0.000 0.203 397 K C -0.896 175.807 176.600 0.171 0.000 1.077 397 K CA -0.348 56.031 56.287 0.152 0.000 1.051 397 K CB 1.396 33.972 32.500 0.127 0.000 0.907 397 K HN -0.574 7.597 8.250 0.043 0.105 0.554 398 C N -1.121 118.297 119.300 0.197 0.000 2.595 398 C HA 0.034 nan 4.460 nan 0.000 0.384 398 C C 0.772 175.867 174.990 0.176 0.000 1.289 398 C CA 0.215 59.347 59.018 0.191 0.000 2.372 398 C CB 0.383 28.208 27.740 0.142 0.000 2.593 398 C HN -0.498 7.714 8.230 0.164 0.116 0.639 399 A N 1.745 124.612 122.820 0.078 0.000 2.035 399 A HA 0.171 nan 4.320 nan 0.000 0.208 399 A C 0.028 177.614 177.584 0.003 0.000 1.206 399 A CA 0.338 52.356 52.037 -0.031 0.000 0.773 399 A CB 1.502 20.417 19.000 -0.143 0.000 0.878 399 A HN 0.685 9.454 8.150 0.120 -0.547 0.469 400 G N -1.887 106.940 108.800 0.045 0.000 2.321 400 G HA2 -0.177 nan 3.960 nan 0.000 0.237 400 G HA3 -0.177 nan 3.960 nan 0.000 0.237 400 G C 0.482 175.421 174.900 0.065 0.000 1.282 400 G CA 0.303 45.427 45.100 0.040 0.000 0.886 400 G HN -0.466 8.339 8.290 0.064 -0.477 0.528 401 S N 4.743 120.464 115.700 0.036 0.000 2.402 401 S HA -0.301 nan 4.470 nan 0.000 0.229 401 S C 0.894 175.541 174.600 0.079 0.000 1.021 401 S CA 2.761 60.988 58.200 0.044 0.000 0.974 401 S CB -0.170 63.035 63.200 0.009 0.000 0.800 401 S HN 0.136 8.456 8.310 0.016 0.000 0.484 402 K N -1.200 119.239 120.400 0.066 0.000 2.410 402 K HA 0.066 nan 4.320 nan 0.000 0.200 402 K C -0.580 176.068 176.600 0.080 0.000 1.023 402 K CA -0.023 56.304 56.287 0.067 0.000 1.149 402 K CB -0.295 32.233 32.500 0.046 0.000 0.859 402 K HN 0.115 8.396 8.250 0.052 0.000 0.514 403 K N -2.646 117.813 120.400 0.098 0.000 2.367 403 K HA -0.076 nan 4.320 nan 0.000 0.198 403 K C 0.574 177.229 176.600 0.091 0.000 1.132 403 K CA 0.048 56.386 56.287 0.085 0.000 0.941 403 K CB 1.499 34.042 32.500 0.072 0.000 1.052 403 K HN -0.679 7.435 8.250 0.113 0.204 0.507 404 F N 1.382 121.331 119.950 -0.002 0.000 2.563 404 F HA -0.215 nan 4.527 nan 0.000 0.363 404 F C -1.082 174.715 175.800 -0.005 0.000 1.123 404 F CA 1.215 59.211 58.000 -0.006 0.000 1.307 404 F CB 1.092 40.083 39.000 -0.014 0.000 1.115 404 F HN -0.337 8.127 8.300 0.274 0.000 0.592 405 R N 5.716 125.632 120.500 -0.974 0.000 2.725 405 R HA 0.401 nan 4.340 nan 0.000 0.277 405 R C -2.848 172.809 176.300 -1.072 0.000 0.987 405 R CA -4.255 51.433 56.100 -0.686 0.000 0.901 405 R CB 1.053 31.152 30.300 -0.334 0.000 1.207 405 R HN -0.415 7.058 8.270 -1.161 0.100 0.463 406 P HA 0.035 nan 4.420 nan 0.000 0.269 406 P C -1.039 176.117 177.300 -0.240 0.000 1.215 406 P CA -0.180 62.743 63.100 -0.296 0.000 0.780 406 P CB 0.556 32.227 31.700 -0.047 0.000 0.898 407 A N 2.250 124.997 122.820 -0.122 0.000 2.386 407 A HA 0.130 nan 4.320 nan 0.000 0.246 407 A C -1.244 176.307 177.584 -0.054 0.000 1.089 407 A CA -1.116 50.876 52.037 -0.075 0.000 0.790 407 A CB -0.862 18.142 19.000 0.006 0.000 1.042 407 A HN -0.099 8.024 8.150 -0.044 0.000 0.497 408 P HA -0.156 nan 4.420 nan 0.000 0.267 408 P C -0.684 176.628 177.300 0.021 0.000 1.195 408 P CA 0.125 63.203 63.100 -0.037 0.000 0.773 408 P CB 0.458 32.153 31.700 -0.007 0.000 0.837 409 A N 2.796 125.627 122.820 0.018 0.000 1.873 409 A HA -0.191 nan 4.320 nan 0.000 0.215 409 A C -0.201 177.413 177.584 0.049 0.000 1.186 409 A CA 1.570 53.624 52.037 0.028 0.000 0.616 409 A CB 0.064 19.075 19.000 0.018 0.000 0.823 409 A HN 0.714 8.865 8.150 0.001 0.000 0.442 410 A N -1.351 121.512 122.820 0.070 0.000 2.470 410 A HA 0.259 nan 4.320 nan 0.000 0.271 410 A C -1.465 176.200 177.584 0.135 0.000 1.269 410 A CA -0.893 51.192 52.037 0.080 0.000 0.828 410 A CB 1.095 20.131 19.000 0.061 0.000 1.374 410 A HN -0.187 8.007 8.150 0.073 0.000 0.454 411 A N -1.158 121.720 122.820 0.097 0.000 2.366 411 A HA 0.137 nan 4.320 nan 0.000 0.249 411 A C -1.010 176.665 177.584 0.151 0.000 1.084 411 A CA 0.127 52.209 52.037 0.077 0.000 0.794 411 A CB 0.324 19.311 19.000 -0.021 0.000 1.034 411 A HN 0.192 8.379 8.150 0.061 0.000 0.491 412 F N -2.890 117.062 119.950 0.003 0.000 2.629 412 F HA 0.369 nan 4.527 nan 0.000 0.316 412 F C -1.347 174.456 175.800 0.006 0.000 1.081 412 F CA -0.910 57.092 58.000 0.004 0.000 0.954 412 F CB 1.647 40.648 39.000 0.001 0.000 1.337 412 F HN -0.124 7.921 8.300 -0.424 0.000 0.474 413 A N 0.294 123.194 122.820 0.133 0.000 2.350 413 A HA 0.286 nan 4.320 nan 0.000 0.324 413 A C -0.585 177.101 177.584 0.170 0.000 1.118 413 A CA -0.998 51.068 52.037 0.048 0.000 0.783 413 A CB 1.529 20.552 19.000 0.038 0.000 1.236 413 A HN 0.073 8.371 8.150 0.247 0.000 0.457 414 R N 1.734 122.298 120.500 0.106 0.000 2.235 414 R HA 0.060 nan 4.340 nan 0.000 0.338 414 R C -0.632 175.704 176.300 0.060 0.000 1.087 414 R CA -0.431 55.743 56.100 0.124 0.000 0.948 414 R CB 0.159 30.523 30.300 0.107 0.000 1.099 414 R HN 0.326 8.612 8.270 0.028 0.000 0.483 415 E N 2.629 122.857 120.200 0.046 0.000 2.342 415 E HA 0.034 nan 4.350 nan 0.000 0.257 415 E C -0.505 176.064 176.600 -0.050 0.000 1.150 415 E CA -0.578 55.828 56.400 0.009 0.000 0.926 415 E CB 1.410 31.118 29.700 0.013 0.000 1.074 415 E HN 0.122 8.522 8.360 0.067 0.000 0.449 416 C N 0.393 119.652 119.300 -0.069 0.000 2.536 416 C HA 0.012 nan 4.460 nan 0.000 0.396 416 C C -0.090 174.760 174.990 -0.232 0.000 1.279 416 C CA -0.573 58.354 59.018 -0.152 0.000 2.148 416 C CB 0.046 27.737 27.740 -0.080 0.000 2.584 416 C HN 0.185 8.394 8.230 -0.034 0.000 0.579 417 R N 1.944 122.131 120.500 -0.522 0.000 2.540 417 R HA 0.334 nan 4.340 nan 0.000 0.287 417 R C -0.455 175.714 176.300 -0.218 0.000 0.980 417 R CA -1.961 53.861 56.100 -0.463 0.000 0.966 417 R CB 2.207 32.050 30.300 -0.762 0.000 1.106 417 R HN 0.485 8.245 8.270 -0.850 0.000 0.480 418 G N -1.047 107.742 108.800 -0.018 0.000 2.522 418 G HA2 0.659 nan 3.960 nan 0.000 0.304 418 G HA3 0.659 nan 3.960 nan 0.000 0.304 418 G C -2.144 172.898 174.900 0.238 0.000 1.210 418 G CA -1.046 44.134 45.100 0.133 0.000 0.960 418 G HN 0.221 8.466 8.290 -0.075 0.000 0.497 419 F N -4.076 115.889 119.950 0.026 0.000 2.639 419 F HA 0.383 nan 4.527 nan 0.000 0.320 419 F C -2.537 173.272 175.800 0.014 0.000 1.128 419 F CA -1.253 56.762 58.000 0.025 0.000 1.037 419 F CB 1.905 41.018 39.000 0.188 0.000 1.288 419 F HN 0.098 8.389 8.300 -0.015 0.000 0.463 420 Y N 1.664 122.141 120.300 0.295 0.000 2.309 420 Y HA 0.102 nan 4.550 nan 0.000 0.327 420 Y C -0.538 175.514 175.900 0.254 0.000 1.172 420 Y CA 0.225 58.413 58.100 0.147 0.000 1.280 420 Y CB 1.091 39.576 38.460 0.041 0.000 1.234 420 Y HN 0.269 8.717 8.280 0.279 0.000 0.512 421 F N -1.183 118.874 119.950 0.179 0.000 2.640 421 F HA 0.875 nan 4.527 nan 0.000 0.324 421 F C -2.121 173.737 175.800 0.097 0.000 1.077 421 F CA -2.968 55.123 58.000 0.150 0.000 0.965 421 F CB 4.013 43.053 39.000 0.066 0.000 1.351 421 F HN -0.186 7.773 8.300 -0.568 0.000 0.487 422 E N -2.463 117.847 120.200 0.183 0.000 2.272 422 E HA 0.363 nan 4.350 nan 0.000 0.269 422 E C -2.007 174.695 176.600 0.169 0.000 0.877 422 E CA -1.605 54.847 56.400 0.086 0.000 0.755 422 E CB 3.301 33.031 29.700 0.050 0.000 1.192 422 E HN 0.770 9.200 8.360 0.288 0.103 0.422 423 L N 1.881 123.199 121.223 0.159 0.000 2.309 423 L HA 0.289 nan 4.340 nan 0.000 0.282 423 L C -0.538 176.441 176.870 0.180 0.000 1.036 423 L CA -0.822 54.129 54.840 0.185 0.000 0.806 423 L CB 1.170 43.351 42.059 0.202 0.000 1.220 423 L HN 0.282 8.579 8.230 0.111 0.000 0.429 424 Q N 3.307 123.216 119.800 0.183 0.000 2.341 424 Q HA 0.226 nan 4.340 nan 0.000 0.268 424 Q C -1.427 174.591 176.000 0.030 0.000 1.013 424 Q CA -1.868 53.995 55.803 0.101 0.000 0.798 424 Q CB 2.562 31.328 28.738 0.047 0.000 1.253 424 Q HN 0.274 8.561 8.270 0.193 0.099 0.457 425 E N 7.011 127.164 120.200 -0.079 0.000 2.265 425 E HA 0.111 nan 4.350 nan 0.000 0.272 425 E C -1.209 175.174 176.600 -0.361 0.000 1.067 425 E CA 0.202 56.286 56.400 -0.526 0.000 0.900 425 E CB 0.285 29.801 29.700 -0.305 0.000 1.017 425 E HN 0.401 8.770 8.360 0.016 0.000 0.431 426 L N 4.500 125.466 121.223 -0.427 0.000 2.492 426 L HA 0.354 nan 4.340 nan 0.000 0.263 426 L C -0.623 176.149 176.870 -0.164 0.000 1.062 426 L CA -1.532 53.189 54.840 -0.199 0.000 0.817 426 L CB 2.046 44.040 42.059 -0.108 0.000 1.441 426 L HN 0.598 8.397 8.230 -0.718 0.000 0.493 427 K N -1.457 118.895 120.400 -0.079 0.000 2.140 427 K HA 0.034 nan 4.320 nan 0.000 0.237 427 K C -0.535 176.051 176.600 -0.023 0.000 1.045 427 K CA -0.502 55.757 56.287 -0.047 0.000 0.896 427 K CB 0.676 33.163 32.500 -0.022 0.000 1.122 427 K HN -0.031 8.185 8.250 -0.057 0.000 0.503 428 E N -1.885 118.313 120.200 -0.003 0.000 2.392 428 E HA -0.116 nan 4.350 nan 0.000 0.264 428 E C -0.815 175.805 176.600 0.033 0.000 1.024 428 E CA 0.508 56.920 56.400 0.020 0.000 0.903 428 E CB 0.060 29.769 29.700 0.016 0.000 0.963 428 E HN 0.060 8.416 8.360 -0.008 0.000 0.432 429 D N 0.154 120.589 120.400 0.058 0.000 2.710 429 D HA 0.030 nan 4.640 nan 0.000 0.276 429 D C -2.037 174.305 176.300 0.069 0.000 1.267 429 D CA -0.639 53.401 54.000 0.067 0.000 0.772 429 D CB 4.027 44.880 40.800 0.088 0.000 1.299 429 D HN 0.049 8.461 8.370 0.075 0.003 0.421 430 D N 0.540 120.975 120.400 0.058 0.000 2.317 430 D HA 0.214 nan 4.640 nan 0.000 0.252 430 D C -0.971 175.394 176.300 0.108 0.000 1.174 430 D CA 0.217 54.205 54.000 -0.019 0.000 0.866 430 D CB -0.232 40.549 40.800 -0.031 0.000 1.127 430 D HN 0.100 8.515 8.370 0.075 0.000 0.467 431 Y N 0.718 121.010 120.300 -0.014 0.000 2.534 431 Y HA 0.520 nan 4.550 nan 0.000 0.329 431 Y C -1.998 173.840 175.900 -0.103 0.000 1.154 431 Y CA -2.220 55.934 58.100 0.090 0.000 1.192 431 Y CB 1.866 40.362 38.460 0.061 0.000 1.275 431 Y HN 0.391 8.301 8.280 -0.422 0.117 0.491 432 Y N 0.767 121.307 120.300 0.400 0.000 2.915 432 Y HA 0.163 nan 4.550 nan 0.000 0.244 432 Y C 0.087 176.185 175.900 0.330 0.000 1.600 432 Y CA -0.808 57.466 58.100 0.289 0.000 1.161 432 Y CB 2.116 40.691 38.460 0.192 0.000 1.151 432 Y HN 0.063 8.795 8.280 0.753 0.000 0.603 433 G N -2.222 106.875 108.800 0.495 0.000 2.629 433 G HA2 -0.235 nan 3.960 nan 0.000 0.686 433 G HA3 -0.235 nan 3.960 nan 0.000 0.686 433 G C -2.654 172.391 174.900 0.241 0.000 1.232 433 G CA -0.481 44.855 45.100 0.394 0.000 0.803 433 G HN -0.217 8.394 8.290 0.536 0.000 0.638 434 I N -5.618 115.053 120.570 0.169 0.000 2.802 434 I HA 0.704 nan 4.170 nan 0.000 0.298 434 I C -1.781 174.336 176.117 0.000 0.000 1.176 434 I CA -2.959 58.357 61.300 0.027 0.000 1.025 434 I CB 3.297 41.230 38.000 -0.112 0.000 1.243 434 I HN -0.126 8.234 8.210 0.251 0.000 0.424 435 T N 5.879 120.422 114.554 -0.019 0.000 2.743 435 T HA 0.355 nan 4.350 nan 0.000 0.292 435 T C -1.210 173.464 174.700 -0.043 0.000 0.972 435 T CA -0.073 62.015 62.100 -0.020 0.000 0.967 435 T CB 0.403 69.265 68.868 -0.010 0.000 0.926 435 T HN 0.346 8.468 8.240 -0.018 0.107 0.459 436 L N 6.405 127.610 121.223 -0.030 0.000 2.439 436 L HA 0.319 nan 4.340 nan 0.000 0.261 436 L C -0.235 176.658 176.870 0.037 0.000 1.153 436 L CA -1.822 53.012 54.840 -0.009 0.000 0.808 436 L CB 1.448 43.527 42.059 0.034 0.000 1.126 436 L HN 0.017 8.533 8.230 -0.013 -0.294 0.460 437 S N 1.617 117.343 115.700 0.045 0.000 2.558 437 S HA -0.137 nan 4.470 nan 0.000 0.288 437 S C 0.709 175.398 174.600 0.148 0.000 1.318 437 S CA -0.337 57.901 58.200 0.062 0.000 1.056 437 S CB 0.999 64.223 63.200 0.040 0.000 0.853 437 S HN 0.236 8.856 8.310 0.024 -0.295 0.505 438 D N 3.103 123.579 120.400 0.125 0.000 2.351 438 D HA -0.182 nan 4.640 nan 0.000 0.216 438 D C 0.341 176.833 176.300 0.320 0.000 0.968 438 D CA 2.316 56.448 54.000 0.220 0.000 0.899 438 D CB -0.380 40.474 40.800 0.090 0.000 0.907 438 D HN 0.660 9.072 8.370 0.070 0.000 0.514 439 D N -5.525 114.960 120.400 0.142 0.000 2.369 439 D HA 0.117 nan 4.640 nan 0.000 0.211 439 D C -0.016 176.260 176.300 -0.040 0.000 1.077 439 D CA -0.288 53.742 54.000 0.050 0.000 0.842 439 D CB 0.973 41.792 40.800 0.032 0.000 0.947 439 D HN -0.251 8.124 8.370 0.107 0.059 0.509 440 S N -0.556 115.120 115.700 -0.038 0.000 2.632 440 S HA -0.026 nan 4.470 nan 0.000 0.267 440 S C 0.532 174.950 174.600 -0.303 0.000 1.193 440 S CA -0.194 57.952 58.200 -0.091 0.000 1.003 440 S CB 2.020 65.216 63.200 -0.007 0.000 1.073 440 S HN -0.291 7.930 8.310 0.058 0.124 0.553 441 D N -0.168 120.110 120.400 -0.204 0.000 2.363 441 D HA -0.092 nan 4.640 nan 0.000 0.226 441 D C 0.289 176.447 176.300 -0.236 0.000 1.020 441 D CA 1.010 54.865 54.000 -0.241 0.000 0.892 441 D CB -0.723 40.030 40.800 -0.078 0.000 0.900 441 D HN 0.351 8.664 8.370 -0.095 0.000 0.531 442 H N -4.524 114.529 119.070 -0.028 0.000 3.415 442 H HA -0.381 nan 4.556 nan 0.000 0.213 442 H C -1.474 173.767 175.328 -0.144 0.000 1.091 442 H CA 1.697 57.672 56.048 -0.121 0.000 1.182 442 H CB -2.640 26.988 29.762 -0.224 0.000 1.160 442 H HN -0.077 8.073 8.280 -0.085 0.079 0.319 443 Q N -3.200 116.648 119.800 0.079 0.000 2.399 443 Q HA 0.740 nan 4.340 nan 0.000 0.276 443 Q C -1.273 174.852 176.000 0.207 0.000 1.098 443 Q CA -0.974 54.881 55.803 0.088 0.000 0.827 443 Q CB 4.297 33.048 28.738 0.021 0.000 1.386 443 Q HN -0.665 7.863 8.270 0.060 -0.221 0.443 444 F N -4.227 115.713 119.950 -0.017 0.000 2.831 444 F HA 0.721 nan 4.527 nan 0.000 0.318 444 F C -2.974 172.805 175.800 -0.036 0.000 1.174 444 F CA -1.863 56.120 58.000 -0.029 0.000 0.918 444 F CB 1.792 40.767 39.000 -0.042 0.000 1.364 444 F HN 0.514 8.593 8.300 -0.367 0.000 0.475 445 L N -1.538 119.617 121.223 -0.112 0.000 2.317 445 L HA 0.698 nan 4.340 nan 0.000 0.281 445 L C -0.993 175.782 176.870 -0.158 0.000 1.024 445 L CA -1.503 53.236 54.840 -0.169 0.000 0.810 445 L CB 1.214 43.254 42.059 -0.033 0.000 1.240 445 L HN 0.123 8.449 8.230 0.161 0.000 0.427 446 L N 2.768 123.837 121.223 -0.257 0.000 2.479 446 L HA 0.044 nan 4.340 nan 0.000 0.248 446 L C 1.116 177.911 176.870 -0.124 0.000 1.205 446 L CA -0.418 54.287 54.840 -0.226 0.000 0.817 446 L CB 0.470 42.335 42.059 -0.323 0.000 1.162 446 L HN 0.499 8.560 8.230 -0.281 0.000 0.486 447 A N 0.425 123.177 122.820 -0.113 0.000 2.076 447 A HA -0.300 nan 4.320 nan 0.000 0.220 447 A C 0.284 177.814 177.584 -0.090 0.000 1.160 447 A CA 2.834 54.819 52.037 -0.087 0.000 0.653 447 A CB -0.197 18.752 19.000 -0.086 0.000 0.801 447 A HN 0.493 8.459 8.150 -0.135 0.103 0.455 448 N N -6.085 112.551 118.700 -0.107 0.000 2.336 448 N HA -0.096 nan 4.740 nan 0.000 0.189 448 N C 0.088 175.519 175.510 -0.131 0.000 1.113 448 N CA -0.450 52.524 53.050 -0.128 0.000 0.858 448 N CB -0.595 37.808 38.487 -0.140 0.000 0.970 448 N HN -0.106 8.161 8.380 -0.115 0.043 0.471 449 Q N -6.621 113.133 119.800 -0.077 0.000 2.360 449 Q HA -0.397 nan 4.340 nan 0.000 0.192 449 Q C -0.790 175.234 176.000 0.040 0.000 0.615 449 Q CA 1.255 57.053 55.803 -0.007 0.000 1.355 449 Q CB -1.189 27.578 28.738 0.048 0.000 1.324 449 Q HN -0.106 7.913 8.270 -0.082 0.201 0.885 450 V N -0.129 119.783 119.914 -0.003 0.000 2.529 450 V HA -0.101 nan 4.120 nan 0.000 0.292 450 V C -0.253 175.824 176.094 -0.028 0.000 1.028 450 V CA 1.431 63.788 62.300 0.095 0.000 1.074 450 V CB -0.284 31.641 31.823 0.169 0.000 0.958 450 V HN -0.591 7.778 8.190 -0.062 -0.216 0.481 451 V N 8.715 128.647 119.914 0.029 0.000 2.421 451 V HA 0.156 nan 4.120 nan 0.000 0.271 451 V C -0.579 175.425 176.094 -0.151 0.000 1.031 451 V CA 0.860 63.112 62.300 -0.080 0.000 1.032 451 V CB -1.768 30.045 31.823 -0.017 0.000 1.009 451 V HN -0.352 7.927 8.190 0.148 0.000 0.477 452 V N 2.334 122.034 119.914 -0.357 0.000 2.881 452 V HA 0.758 nan 4.120 nan 0.000 0.316 452 V C -1.645 174.336 176.094 -0.189 0.000 1.070 452 V CA -3.334 58.793 62.300 -0.287 0.000 0.976 452 V CB 2.373 33.970 31.823 -0.376 0.000 1.038 452 V HN 0.647 8.511 8.190 -0.543 0.000 0.446 453 H N 2.353 121.392 119.070 -0.052 0.000 2.508 453 H HA 0.488 nan 4.556 nan 0.000 0.344 453 H C -0.383 175.032 175.328 0.146 0.000 1.192 453 H CA -1.065 54.984 56.048 0.001 0.000 1.290 453 H CB 2.794 32.488 29.762 -0.113 0.000 1.571 453 H HN 0.177 8.567 8.280 0.183 0.000 0.555 454 N N 0.000 118.498 118.700 -0.337 0.000 1.763 454 N HA 0.000 nan 4.740 nan 0.000 0.220 454 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 454 N CB 0.000 38.382 38.487 -0.176 0.000 1.341 454 N HN 0.000 7.669 8.380 -1.186 0.000 0.667