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 2z6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 2 S CB 0.000 63.267 63.200 0.112 0.000 0.593 3 V N 1.015 120.969 119.914 0.066 0.000 3.129 3 V HA 0.438 4.558 4.120 0.001 0.000 0.259 3 V C 0.608 176.696 176.094 -0.010 0.000 1.116 3 V CA 0.508 62.829 62.300 0.035 0.000 1.127 3 V CB -0.451 31.411 31.823 0.065 0.000 0.742 3 V HN 0.645 nan 8.190 nan 0.000 0.474 4 I N 2.242 122.824 120.570 0.020 0.000 2.379 4 I HA 0.426 4.596 4.170 0.001 0.000 0.290 4 I C 0.188 176.315 176.117 0.017 0.000 1.063 4 I CA 0.261 61.529 61.300 -0.055 0.000 1.351 4 I CB 0.371 38.327 38.000 -0.074 0.000 1.410 4 I HN 0.314 nan 8.210 nan 0.000 0.505 5 K N 7.515 127.883 120.400 -0.052 0.000 2.221 5 K HA 0.436 4.756 4.320 0.001 0.000 0.243 5 K C -1.699 174.922 176.600 0.034 0.000 0.968 5 K CA -1.381 54.943 56.287 0.061 0.000 0.846 5 K CB 1.431 33.944 32.500 0.022 0.000 1.141 5 K HN 0.109 nan 8.250 nan 0.000 0.434 6 P HA -0.174 nan 4.420 nan 0.000 0.216 6 P C -0.771 176.595 177.300 0.111 0.000 1.150 6 P CA 1.418 64.657 63.100 0.231 0.000 0.843 6 P CB 0.280 32.133 31.700 0.255 0.000 0.787 7 D N -0.511 119.936 120.400 0.078 0.000 2.492 7 D HA 0.375 5.016 4.640 0.001 0.000 0.248 7 D C 0.147 176.473 176.300 0.043 0.000 1.101 7 D CA 0.019 54.062 54.000 0.072 0.000 0.840 7 D CB 1.463 42.297 40.800 0.057 0.000 1.209 7 D HN 0.016 nan 8.370 nan 0.000 0.524 8 M N 1.035 120.691 119.600 0.094 0.000 2.631 8 M HA 0.389 4.869 4.480 0.001 0.000 0.288 8 M C -0.338 176.029 176.300 0.112 0.000 1.260 8 M CA -1.021 54.309 55.300 0.049 0.000 0.842 8 M CB 2.802 35.403 32.600 0.002 0.000 1.743 8 M HN -0.157 nan 8.290 nan 0.000 0.461 9 K N 1.429 121.848 120.400 0.031 0.000 2.166 9 K HA 0.714 5.034 4.320 0.001 0.000 0.245 9 K C -1.027 175.617 176.600 0.074 0.000 0.967 9 K CA -0.622 55.685 56.287 0.034 0.000 0.863 9 K CB 1.849 34.334 32.500 -0.024 0.000 1.107 9 K HN 0.499 nan 8.250 nan 0.000 0.436 10 I N 1.351 121.928 120.570 0.012 0.000 2.608 10 I HA 0.408 4.578 4.170 0.001 0.000 0.295 10 I C -0.265 175.765 176.117 -0.144 0.000 1.049 10 I CA -0.760 60.493 61.300 -0.077 0.000 1.063 10 I CB 1.759 39.696 38.000 -0.104 0.000 1.248 10 I HN 0.316 nan 8.210 nan 0.000 0.424 11 K N 5.974 126.232 120.400 -0.238 0.000 2.553 11 K HA 0.670 4.990 4.320 0.001 0.000 0.250 11 K C -1.525 174.971 176.600 -0.173 0.000 0.953 11 K CA -0.608 55.591 56.287 -0.147 0.000 0.800 11 K CB 3.192 35.646 32.500 -0.077 0.000 1.243 11 K HN 0.534 nan 8.250 nan 0.000 0.435 12 L N -0.811 120.381 121.223 -0.052 0.000 2.469 12 L HA 0.706 5.047 4.340 0.001 0.000 0.256 12 L C -1.052 175.894 176.870 0.126 0.000 1.006 12 L CA -0.903 53.989 54.840 0.086 0.000 0.832 12 L CB 2.101 44.323 42.059 0.271 0.000 1.421 12 L HN 0.598 nan 8.230 nan 0.000 0.410 13 R N 2.272 122.870 120.500 0.163 0.000 2.515 13 R HA 0.714 5.054 4.340 0.001 0.000 0.291 13 R C -1.767 174.625 176.300 0.153 0.000 1.046 13 R CA -0.645 55.538 56.100 0.137 0.000 0.914 13 R CB 1.719 32.066 30.300 0.078 0.000 1.191 13 R HN 1.006 nan 8.270 nan 0.000 0.435 14 M N 4.065 123.777 119.600 0.186 0.000 2.227 14 M HA 0.403 4.884 4.480 0.001 0.000 0.335 14 M C -1.339 174.944 176.300 -0.028 0.000 1.053 14 M CA -0.251 55.119 55.300 0.117 0.000 0.973 14 M CB 1.638 34.373 32.600 0.225 0.000 1.623 14 M HN 0.621 nan 8.290 nan 0.000 0.434 15 E N 3.405 123.535 120.200 -0.118 0.000 2.210 15 E HA 0.740 5.090 4.350 0.001 0.000 0.266 15 E C -0.562 175.837 176.600 -0.334 0.000 0.883 15 E CA -0.754 55.507 56.400 -0.232 0.000 0.761 15 E CB 2.382 32.008 29.700 -0.123 0.000 1.156 15 E HN 0.952 nan 8.360 nan 0.000 0.412 16 G N 0.933 109.328 108.800 -0.675 0.000 2.634 16 G HA2 0.758 4.718 3.960 0.001 0.000 0.309 16 G HA3 0.758 4.718 3.960 0.001 0.000 0.309 16 G C -1.738 172.967 174.900 -0.325 0.000 1.299 16 G CA -0.176 44.647 45.100 -0.462 0.000 0.798 16 G HN 0.592 nan 8.290 nan 0.000 0.490 17 A N -1.516 121.440 122.820 0.227 0.000 2.604 17 A HA 0.784 5.105 4.320 0.001 0.000 0.295 17 A C -1.738 176.103 177.584 0.430 0.000 1.067 17 A CA -0.487 51.796 52.037 0.411 0.000 0.683 17 A CB 1.871 20.975 19.000 0.172 0.000 1.281 17 A HN 1.607 nan 8.150 nan 0.000 0.407 18 V N 2.178 122.276 119.914 0.307 0.000 2.524 18 V HA 0.409 4.529 4.120 0.001 0.000 0.297 18 V C -0.181 176.000 176.094 0.146 0.000 1.035 18 V CA -0.548 61.806 62.300 0.090 0.000 0.867 18 V CB 1.322 32.883 31.823 -0.437 0.000 1.004 18 V HN 1.021 nan 8.190 nan 0.000 0.426 19 N N 3.735 122.509 118.700 0.124 0.000 2.735 19 N HA -0.203 4.538 4.740 0.001 0.000 0.248 19 N C 1.158 176.623 175.510 -0.076 0.000 1.083 19 N CA 1.953 55.049 53.050 0.077 0.000 0.703 19 N CB -1.085 37.498 38.487 0.161 0.000 1.005 19 N HN 1.600 nan 8.380 nan 0.000 0.550 20 G N -1.801 106.960 108.800 -0.064 0.000 2.179 20 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 20 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 20 G C -0.329 174.448 174.900 -0.205 0.000 0.977 20 G CA 0.495 45.499 45.100 -0.161 0.000 0.641 20 G HN 0.661 nan 8.290 nan 0.000 0.533 21 H N 1.562 120.728 119.070 0.160 0.000 2.597 21 H HA 0.372 4.928 4.556 0.000 0.000 0.303 21 H C -2.136 173.372 175.328 0.300 0.000 1.057 21 H CA -1.399 54.766 56.048 0.195 0.000 1.261 21 H CB 1.656 31.533 29.762 0.191 0.000 1.397 21 H HN 0.276 nan 8.280 nan 0.000 0.461 22 P HA 0.128 nan 4.420 nan 0.000 0.272 22 P C -0.594 176.953 177.300 0.413 0.000 1.223 22 P CA -0.007 63.266 63.100 0.289 0.000 0.784 22 P CB 0.876 32.661 31.700 0.142 0.000 0.923 23 F N -1.392 118.653 119.950 0.159 0.000 2.779 23 F HA 0.825 5.352 4.527 0.001 0.000 0.316 23 F C -2.095 173.783 175.800 0.130 0.000 1.164 23 F CA -1.369 56.721 58.000 0.150 0.000 0.924 23 F CB 0.849 39.970 39.000 0.201 0.000 1.348 23 F HN 0.535 nan 8.300 nan 0.000 0.467 24 A N 1.524 124.436 122.820 0.154 0.000 2.566 24 A HA 0.823 5.144 4.320 0.001 0.000 0.297 24 A C -1.844 175.873 177.584 0.221 0.000 1.059 24 A CA -0.628 51.439 52.037 0.050 0.000 0.691 24 A CB 1.357 20.372 19.000 0.025 0.000 1.282 24 A HN 0.853 nan 8.150 nan 0.000 0.401 25 I N 1.070 121.781 120.570 0.235 0.000 2.686 25 I HA 0.439 4.609 4.170 0.001 0.000 0.295 25 I C -0.531 175.704 176.117 0.195 0.000 1.114 25 I CA -0.345 61.115 61.300 0.267 0.000 1.038 25 I CB 2.565 40.826 38.000 0.435 0.000 1.238 25 I HN 0.738 nan 8.210 nan 0.000 0.420 26 E N 3.059 123.327 120.200 0.113 0.000 2.256 26 E HA 0.719 5.069 4.350 0.001 0.000 0.267 26 E C -0.611 175.993 176.600 0.006 0.000 0.892 26 E CA -0.830 55.614 56.400 0.073 0.000 0.775 26 E CB 2.897 32.630 29.700 0.054 0.000 1.207 26 E HN 0.764 nan 8.360 nan 0.000 0.420 27 G N 0.349 109.143 108.800 -0.010 0.000 2.619 27 G HA2 0.576 4.536 3.960 0.001 0.000 0.296 27 G HA3 0.576 4.536 3.960 0.001 0.000 0.296 27 G C -1.408 173.461 174.900 -0.051 0.000 1.334 27 G CA -0.428 44.633 45.100 -0.066 0.000 0.934 27 G HN 0.295 nan 8.290 nan 0.000 0.476 28 V N 0.301 120.179 119.914 -0.060 0.000 2.569 28 V HA 0.880 5.000 4.120 0.001 0.000 0.301 28 V C 0.471 176.527 176.094 -0.063 0.000 1.044 28 V CA 0.345 62.612 62.300 -0.056 0.000 0.874 28 V CB 1.446 33.245 31.823 -0.040 0.000 1.002 28 V HN 1.302 nan 8.190 nan 0.000 0.424 29 G N 4.024 112.782 108.800 -0.070 0.000 2.827 29 G HA2 0.874 4.835 3.960 0.001 0.000 0.296 29 G HA3 0.874 4.835 3.960 0.001 0.000 0.296 29 G C -1.842 173.015 174.900 -0.070 0.000 1.362 29 G CA -0.601 44.450 45.100 -0.082 0.000 0.809 29 G HN 0.888 nan 8.290 nan 0.000 0.522 30 L N -2.839 118.323 121.223 -0.102 0.000 2.540 30 L HA 1.031 5.371 4.340 0.001 0.000 0.256 30 L C 0.006 176.799 176.870 -0.129 0.000 1.001 30 L CA -0.813 53.993 54.840 -0.057 0.000 0.843 30 L CB 1.376 43.413 42.059 -0.036 0.000 1.436 30 L HN 1.450 nan 8.230 nan 0.000 0.410 31 G N -0.042 108.768 108.800 0.017 0.000 2.559 31 G HA2 0.605 4.566 3.960 0.001 0.000 0.291 31 G HA3 0.605 4.566 3.960 0.001 0.000 0.291 31 G C -1.896 173.215 174.900 0.352 0.000 1.424 31 G CA -0.960 44.161 45.100 0.035 0.000 0.786 31 G HN 0.525 nan 8.290 nan 0.000 0.485 32 K N 1.591 122.199 120.400 0.346 0.000 2.527 32 K HA 0.296 4.617 4.320 0.001 0.000 0.240 32 K C -2.029 174.734 176.600 0.272 0.000 0.989 32 K CA -1.665 54.776 56.287 0.257 0.000 0.985 32 K CB 2.899 35.503 32.500 0.174 0.000 1.221 32 K HN 0.076 nan 8.250 nan 0.000 0.458 33 P HA -0.176 nan 4.420 nan 0.000 0.216 33 P C 0.533 177.734 177.300 -0.164 0.000 1.153 33 P CA 1.380 64.300 63.100 -0.300 0.000 0.858 33 P CB 0.109 31.390 31.700 -0.699 0.000 0.789 34 F N -0.777 119.237 119.950 0.106 0.000 2.558 34 F HA -0.005 4.522 4.527 0.000 0.000 0.298 34 F C 2.029 177.906 175.800 0.128 0.000 1.119 34 F CA 0.691 58.756 58.000 0.108 0.000 1.451 34 F CB -0.347 38.702 39.000 0.081 0.000 1.091 34 F HN -0.026 nan 8.300 nan 0.000 0.563 35 E N -0.485 119.886 120.200 0.285 0.000 2.460 35 E HA 0.150 4.500 4.350 0.001 0.000 0.200 35 E C 1.522 178.269 176.600 0.244 0.000 1.011 35 E CA 0.403 56.939 56.400 0.227 0.000 0.912 35 E CB 0.418 30.217 29.700 0.164 0.000 0.953 35 E HN 0.319 nan 8.360 nan 0.000 0.494 36 G N 2.312 111.274 108.800 0.271 0.000 2.176 36 G HA2 -0.297 3.663 3.960 0.001 0.000 0.252 36 G HA3 -0.297 3.663 3.960 0.001 0.000 0.252 36 G C -0.090 175.006 174.900 0.327 0.000 1.024 36 G CA 0.381 45.670 45.100 0.316 0.000 0.755 36 G HN 0.091 nan 8.290 nan 0.000 0.507 37 K N -0.016 120.524 120.400 0.234 0.000 2.259 37 K HA 0.650 4.971 4.320 0.001 0.000 0.252 37 K C 0.213 176.812 176.600 -0.003 0.000 0.936 37 K CA -0.643 55.703 56.287 0.099 0.000 0.810 37 K CB 1.531 34.032 32.500 0.001 0.000 1.143 37 K HN 0.592 nan 8.250 nan 0.000 0.427 38 Q N -0.303 119.414 119.800 -0.138 0.000 2.522 38 Q HA 0.578 4.919 4.340 0.001 0.000 0.285 38 Q C -1.486 174.308 176.000 -0.344 0.000 0.982 38 Q CA -1.014 54.576 55.803 -0.355 0.000 0.805 38 Q CB 2.151 30.469 28.738 -0.699 0.000 1.457 38 Q HN 0.417 nan 8.270 nan 0.000 0.394 39 S N 1.261 116.727 115.700 -0.390 0.000 2.556 39 S HA 0.884 5.354 4.470 0.001 0.000 0.271 39 S C -1.412 173.045 174.600 -0.240 0.000 1.135 39 S CA -0.641 57.267 58.200 -0.487 0.000 0.858 39 S CB 1.549 64.282 63.200 -0.778 0.000 1.114 39 S HN 0.786 nan 8.310 nan 0.000 0.468 40 M N 1.688 121.212 119.600 -0.128 0.000 2.562 40 M HA 0.622 5.102 4.480 0.001 0.000 0.281 40 M C -2.316 173.963 176.300 -0.035 0.000 1.195 40 M CA -0.749 54.507 55.300 -0.073 0.000 0.888 40 M CB 1.871 34.433 32.600 -0.062 0.000 1.731 40 M HN 0.322 nan 8.290 nan 0.000 0.493 41 D N 3.141 123.512 120.400 -0.049 0.000 2.344 41 D HA 0.683 5.323 4.640 0.001 0.000 0.239 41 D C -1.191 175.064 176.300 -0.076 0.000 1.064 41 D CA -0.078 53.896 54.000 -0.043 0.000 0.829 41 D CB 2.144 42.926 40.800 -0.030 0.000 1.129 41 D HN 0.565 nan 8.370 nan 0.000 0.506 42 L N 1.716 122.885 121.223 -0.091 0.000 2.334 42 L HA 0.507 4.848 4.340 0.001 0.000 0.276 42 L C 0.235 177.087 176.870 -0.029 0.000 1.014 42 L CA -0.665 54.103 54.840 -0.119 0.000 0.815 42 L CB 1.785 43.700 42.059 -0.241 0.000 1.268 42 L HN 0.025 nan 8.230 nan 0.000 0.428 43 K N 1.498 121.902 120.400 0.007 0.000 2.443 43 K HA 0.549 4.869 4.320 0.001 0.000 0.252 43 K C -1.326 175.334 176.600 0.101 0.000 0.933 43 K CA -0.700 55.613 56.287 0.044 0.000 0.792 43 K CB 2.211 34.725 32.500 0.022 0.000 1.185 43 K HN 0.303 nan 8.250 nan 0.000 0.425 44 V N 5.553 125.542 119.914 0.126 0.000 2.508 44 V HA 0.072 4.193 4.120 0.001 0.000 0.281 44 V C 0.665 176.830 176.094 0.119 0.000 1.041 44 V CA 0.058 62.456 62.300 0.164 0.000 1.016 44 V CB 1.135 33.052 31.823 0.156 0.000 0.984 44 V HN 0.781 nan 8.190 nan 0.000 0.478 45 K N 2.925 123.402 120.400 0.128 0.000 2.365 45 K HA 0.341 4.661 4.320 0.001 0.000 0.195 45 K C 0.328 176.983 176.600 0.093 0.000 1.079 45 K CA 0.387 56.728 56.287 0.091 0.000 0.979 45 K CB 0.823 33.370 32.500 0.078 0.000 0.929 45 K HN 0.724 nan 8.250 nan 0.000 0.523 46 E N -0.835 119.442 120.200 0.127 0.000 2.356 46 E HA 0.457 4.807 4.350 0.001 0.000 0.275 46 E C -0.307 176.405 176.600 0.187 0.000 0.904 46 E CA -0.371 56.105 56.400 0.126 0.000 0.757 46 E CB 2.110 31.870 29.700 0.100 0.000 1.232 46 E HN 0.151 nan 8.360 nan 0.000 0.442 47 G N 1.350 110.245 108.800 0.157 0.000 2.148 47 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 47 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 47 G C 0.430 175.395 174.900 0.108 0.000 0.981 47 G CA -0.023 45.185 45.100 0.180 0.000 0.670 47 G HN 0.730 nan 8.290 nan 0.000 0.528 48 G N 0.146 108.991 108.800 0.075 0.000 2.504 48 G HA2 0.702 4.662 3.960 0.001 0.000 0.288 48 G HA3 0.702 4.662 3.960 0.001 0.000 0.288 48 G C -1.156 173.743 174.900 -0.001 0.000 1.182 48 G CA -0.376 44.736 45.100 0.020 0.000 0.894 48 G HN 0.375 nan 8.290 nan 0.000 0.521 49 P HA 0.213 nan 4.420 nan 0.000 0.276 49 P C -0.043 177.178 177.300 -0.132 0.000 1.235 49 P CA -0.361 62.707 63.100 -0.053 0.000 0.772 49 P CB 1.110 32.784 31.700 -0.043 0.000 0.871 50 L N 5.532 126.621 121.223 -0.223 0.000 2.559 50 L HA 0.017 4.357 4.340 0.001 0.000 0.274 50 L C -0.906 175.654 176.870 -0.516 0.000 1.205 50 L CA -0.950 53.571 54.840 -0.533 0.000 0.907 50 L CB -0.084 41.447 42.059 -0.881 0.000 1.153 50 L HN 0.345 nan 8.230 nan 0.000 0.490 51 P HA 0.046 nan 4.420 nan 0.000 0.257 51 P C -0.617 176.575 177.300 -0.180 0.000 1.325 51 P CA 0.246 63.207 63.100 -0.231 0.000 0.850 51 P CB -0.050 31.588 31.700 -0.103 0.000 1.324 52 F N -2.110 117.715 119.950 -0.208 0.000 2.629 52 F HA 0.797 5.324 4.527 0.000 0.000 0.316 52 F C -0.538 175.076 175.800 -0.311 0.000 1.081 52 F CA -2.547 55.291 58.000 -0.271 0.000 0.954 52 F CB 0.318 39.120 39.000 -0.330 0.000 1.337 52 F HN -0.205 nan 8.300 nan 0.000 0.474 53 A N 1.350 124.134 122.820 -0.060 0.000 2.545 53 A HA 0.069 4.389 4.320 0.001 0.000 0.253 53 A C 0.423 177.950 177.584 -0.096 0.000 1.074 53 A CA -0.042 51.895 52.037 -0.168 0.000 0.760 53 A CB -0.859 18.036 19.000 -0.175 0.000 1.005 53 A HN 0.975 nan 8.150 nan 0.000 0.506 54 Y N 1.811 121.846 120.300 -0.442 0.000 2.274 54 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 54 Y C 1.691 177.551 175.900 -0.066 0.000 1.145 54 Y CA 2.468 60.376 58.100 -0.321 0.000 1.203 54 Y CB 0.167 38.257 38.460 -0.617 0.000 0.984 54 Y HN 0.798 nan 8.280 nan 0.000 0.533 55 D N 0.468 120.900 120.400 0.054 0.000 2.228 55 D HA -0.217 4.424 4.640 0.001 0.000 0.203 55 D C 2.022 178.530 176.300 0.346 0.000 0.988 55 D CA 1.776 55.874 54.000 0.163 0.000 0.864 55 D CB -0.520 40.207 40.800 -0.123 0.000 0.928 55 D HN 0.688 nan 8.370 nan 0.000 0.469 56 I N -2.346 118.339 120.570 0.192 0.000 3.176 56 I HA -0.081 4.090 4.170 0.001 0.000 0.275 56 I C 1.661 177.919 176.117 0.234 0.000 1.298 56 I CA 0.729 62.248 61.300 0.366 0.000 1.445 56 I CB -0.170 37.908 38.000 0.130 0.000 1.075 56 I HN -0.097 nan 8.210 nan 0.000 0.482 57 L N 0.795 121.989 121.223 -0.048 0.000 2.470 57 L HA 0.047 4.387 4.340 0.001 0.000 0.219 57 L C 2.767 179.547 176.870 -0.151 0.000 1.071 57 L CA 0.946 55.559 54.840 -0.378 0.000 0.850 57 L CB -0.648 41.022 42.059 -0.649 0.000 1.040 57 L HN 0.355 nan 8.230 nan 0.000 0.475 58 T N -2.632 112.058 114.554 0.228 0.000 2.699 58 T HA -0.243 4.107 4.350 0.001 0.000 0.268 58 T C 1.824 176.690 174.700 0.276 0.000 1.036 58 T CA 2.006 64.355 62.100 0.415 0.000 1.147 58 T CB -0.991 68.188 68.868 0.517 0.000 0.862 58 T HN 0.423 nan 8.240 nan 0.000 0.446 59 T N -0.750 113.907 114.554 0.171 0.000 3.163 59 T HA 0.155 4.506 4.350 0.001 0.000 0.260 59 T C 1.710 176.441 174.700 0.051 0.000 1.156 59 T CA 0.402 62.532 62.100 0.049 0.000 1.072 59 T CB -0.497 68.353 68.868 -0.030 0.000 0.937 59 T HN 0.300 nan 8.240 nan 0.000 0.528 60 V N -0.146 119.796 119.914 0.048 0.000 3.174 60 V HA 0.289 4.409 4.120 0.001 0.000 0.254 60 V C 0.937 177.093 176.094 0.103 0.000 1.120 60 V CA 0.125 62.503 62.300 0.129 0.000 1.114 60 V CB -0.626 31.217 31.823 0.033 0.000 0.756 60 V HN 0.353 nan 8.190 nan 0.000 0.467 66 R N 1.933 122.326 120.500 -0.180 0.000 2.357 66 R HA 0.211 4.552 4.340 0.001 0.000 0.202 66 R C 1.005 177.066 176.300 -0.398 0.000 1.047 66 R CA 0.589 56.351 56.100 -0.563 0.000 1.034 66 R CB -0.398 28.888 30.300 -1.690 0.000 0.875 66 R HN 0.483 nan 8.270 nan 0.000 0.473 67 V N -0.156 119.635 119.914 -0.205 0.000 2.759 67 V HA -0.102 4.019 4.120 0.001 0.000 0.256 67 V C 0.528 176.432 176.094 -0.316 0.000 1.080 67 V CA 1.120 63.283 62.300 -0.229 0.000 1.101 67 V CB -0.420 31.143 31.823 -0.434 0.000 0.698 67 V HN 0.162 nan 8.190 nan 0.000 0.477 68 F N 0.948 120.881 119.950 -0.029 0.000 2.660 68 F HA 0.594 5.122 4.527 0.001 0.000 0.342 68 F C 0.480 176.328 175.800 0.080 0.000 1.195 68 F CA 0.050 58.067 58.000 0.029 0.000 1.300 68 F CB -0.011 39.021 39.000 0.054 0.000 1.616 68 F HN 0.053 nan 8.300 nan 0.000 0.592 69 A N 1.424 124.372 122.820 0.215 0.000 2.427 69 A HA 0.449 4.770 4.320 0.001 0.000 0.298 69 A C -0.694 177.037 177.584 0.245 0.000 1.036 69 A CA -1.005 51.151 52.037 0.198 0.000 0.701 69 A CB 1.047 20.145 19.000 0.164 0.000 1.250 69 A HN 0.302 nan 8.150 nan 0.000 0.412 70 K N 2.373 122.875 120.400 0.170 0.000 2.363 70 K HA 0.277 4.597 4.320 0.001 0.000 0.289 70 K C -1.577 175.083 176.600 0.100 0.000 1.063 70 K CA 0.334 56.735 56.287 0.190 0.000 0.967 70 K CB 0.000 32.602 32.500 0.170 0.000 0.987 70 K HN 0.621 nan 8.250 nan 0.000 0.473 71 Y N 5.487 125.865 120.300 0.131 0.000 2.342 71 Y HA 0.267 4.818 4.550 0.001 0.000 0.338 71 Y C -1.827 174.120 175.900 0.079 0.000 0.965 71 Y CA -2.076 56.077 58.100 0.089 0.000 1.159 71 Y CB 1.261 39.767 38.460 0.077 0.000 1.157 71 Y HN 0.649 nan 8.280 nan 0.000 0.486 72 P HA -0.001 nan 4.420 nan 0.000 0.272 72 P C 0.507 177.874 177.300 0.112 0.000 1.240 72 P CA -0.244 62.920 63.100 0.107 0.000 0.791 72 P CB 0.815 32.559 31.700 0.074 0.000 0.978 73 E N 1.899 122.143 120.200 0.074 0.000 2.160 73 E HA -0.238 4.112 4.350 0.001 0.000 0.195 73 E C 0.777 177.406 176.600 0.049 0.000 0.991 73 E CA 1.383 57.815 56.400 0.053 0.000 0.810 73 E CB -0.947 28.771 29.700 0.030 0.000 0.742 73 E HN 0.535 nan 8.360 nan 0.000 0.466 74 N N 1.282 120.013 118.700 0.052 0.000 2.461 74 N HA 0.004 4.745 4.740 0.001 0.000 0.188 74 N C 0.347 175.883 175.510 0.044 0.000 1.134 74 N CA 0.123 53.199 53.050 0.044 0.000 0.878 74 N CB 0.120 38.636 38.487 0.047 0.000 0.972 74 N HN 0.200 nan 8.380 nan 0.000 0.456 75 I N 1.245 121.850 120.570 0.059 0.000 2.418 75 I HA 0.224 4.394 4.170 0.001 0.000 0.287 75 I C -0.231 175.906 176.117 0.033 0.000 1.008 75 I CA -1.202 60.121 61.300 0.038 0.000 1.104 75 I CB 2.466 40.493 38.000 0.045 0.000 1.264 75 I HN -0.298 nan 8.210 nan 0.000 0.438 76 V N 4.714 124.597 119.914 -0.051 0.000 2.599 76 V HA -0.067 4.053 4.120 0.001 0.000 0.300 76 V C 0.370 176.320 176.094 -0.240 0.000 1.034 76 V CA 0.406 62.646 62.300 -0.100 0.000 1.115 76 V CB 0.502 32.275 31.823 -0.083 0.000 0.934 76 V HN 0.676 nan 8.190 nan 0.000 0.485 77 D N 3.566 123.774 120.400 -0.320 0.000 2.467 77 D HA 0.104 4.744 4.640 0.001 0.000 0.220 77 D C 0.533 176.551 176.300 -0.471 0.000 1.103 77 D CA -0.394 53.215 54.000 -0.652 0.000 0.886 77 D CB 0.586 41.100 40.800 -0.476 0.000 1.025 77 D HN 0.578 nan 8.370 nan 0.000 0.514 78 Y N 3.886 123.746 120.300 -0.733 0.000 2.207 78 Y HA -0.251 4.300 4.550 0.001 0.000 0.287 78 Y C 1.129 176.520 175.900 -0.847 0.000 1.156 78 Y CA 1.788 59.406 58.100 -0.803 0.000 1.182 78 Y CB -0.084 37.718 38.460 -1.097 0.000 0.979 78 Y HN 0.333 nan 8.280 nan 0.000 0.521 79 F N 0.051 119.786 119.950 -0.358 0.000 2.098 79 F HA -0.063 4.464 4.527 0.001 0.000 0.294 79 F C 2.277 177.987 175.800 -0.150 0.000 1.107 79 F CA 1.447 59.195 58.000 -0.420 0.000 1.234 79 F CB -0.796 37.951 39.000 -0.422 0.000 1.002 79 F HN -0.214 nan 8.300 nan 0.000 0.472 80 K N 0.185 120.608 120.400 0.039 0.000 2.211 80 K HA -0.165 4.155 4.320 0.001 0.000 0.203 80 K C 1.963 178.624 176.600 0.103 0.000 1.050 80 K CA 1.083 57.436 56.287 0.111 0.000 0.945 80 K CB -0.317 32.205 32.500 0.037 0.000 0.732 80 K HN 0.434 nan 8.250 nan 0.000 0.451 81 Q N 0.221 119.979 119.800 -0.070 0.000 2.167 81 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 81 Q C 2.127 178.052 176.000 -0.124 0.000 0.970 81 Q CA 1.640 57.378 55.803 -0.109 0.000 0.855 81 Q CB 0.014 28.621 28.738 -0.219 0.000 0.911 81 Q HN 0.338 nan 8.270 nan 0.000 0.438 82 S N -0.385 115.182 115.700 -0.221 0.000 2.474 82 S HA -0.043 4.427 4.470 0.001 0.000 0.235 82 S C 0.482 174.912 174.600 -0.283 0.000 0.997 82 S CA 0.080 58.092 58.200 -0.314 0.000 0.949 82 S CB -0.186 62.735 63.200 -0.465 0.000 0.766 82 S HN 0.071 nan 8.310 nan 0.000 0.517 83 F N 2.631 122.599 119.950 0.030 0.000 2.370 83 F HA 0.398 4.925 4.527 -0.000 0.000 0.319 83 F C -0.845 174.977 175.800 0.036 0.000 1.129 83 F CA -2.211 55.836 58.000 0.078 0.000 1.109 83 F CB 0.399 39.484 39.000 0.142 0.000 1.262 83 F HN -0.115 nan 8.300 nan 0.000 0.534 84 P HA -0.119 nan 4.420 nan 0.000 0.223 84 P C 0.686 178.086 177.300 0.166 0.000 1.151 84 P CA 1.271 64.532 63.100 0.268 0.000 0.787 84 P CB 0.239 32.029 31.700 0.151 0.000 0.788 85 E N 0.450 120.664 120.200 0.022 0.000 2.070 85 E HA 0.052 4.403 4.350 0.001 0.000 0.197 85 E C 1.479 178.000 176.600 -0.130 0.000 1.004 85 E CA 1.642 58.017 56.400 -0.041 0.000 0.805 85 E CB -0.944 28.714 29.700 -0.069 0.000 0.744 85 E HN 0.411 nan 8.360 nan 0.000 0.451 86 G N -1.043 107.496 108.800 -0.435 0.000 2.582 86 G HA2 -0.013 3.947 3.960 0.001 0.000 0.222 86 G HA3 -0.013 3.947 3.960 0.001 0.000 0.222 86 G C -0.992 173.709 174.900 -0.330 0.000 1.311 86 G CA -0.461 44.167 45.100 -0.786 0.000 0.915 86 G HN 0.412 nan 8.290 nan 0.000 0.528 87 Y N -1.799 118.308 120.300 -0.321 0.000 2.705 87 Y HA 0.877 5.427 4.550 0.000 0.000 0.332 87 Y C -0.103 175.836 175.900 0.066 0.000 1.221 87 Y CA -0.520 57.537 58.100 -0.072 0.000 1.059 87 Y CB 1.129 39.606 38.460 0.029 0.000 1.298 87 Y HN 1.964 nan 8.280 nan 0.000 0.459 88 S N 1.195 116.944 115.700 0.082 0.000 2.595 88 S HA 0.838 5.308 4.470 0.001 0.000 0.281 88 S C -1.596 173.139 174.600 0.226 0.000 1.117 88 S CA -0.622 57.532 58.200 -0.077 0.000 0.873 88 S CB 2.009 65.162 63.200 -0.078 0.000 1.108 88 S HN 1.460 nan 8.310 nan 0.000 0.477 89 W N 0.325 121.621 121.300 -0.008 0.000 3.083 89 W HA 0.777 5.437 4.660 0.000 0.000 0.333 89 W C -1.562 174.886 176.519 -0.118 0.000 1.217 89 W CA -0.805 56.524 57.345 -0.026 0.000 1.170 89 W CB 0.800 30.255 29.460 -0.008 0.000 1.437 89 W HN 0.741 nan 8.180 nan 0.000 0.557 90 E N 1.751 122.123 120.200 0.288 0.000 2.288 90 E HA 0.625 4.975 4.350 0.001 0.000 0.268 90 E C -1.130 175.573 176.600 0.171 0.000 0.885 90 E CA -1.065 55.425 56.400 0.150 0.000 0.767 90 E CB 3.498 33.204 29.700 0.010 0.000 1.220 90 E HN 0.392 nan 8.360 nan 0.000 0.427 91 R N 1.074 121.649 120.500 0.126 0.000 2.668 91 R HA 0.503 4.843 4.340 0.001 0.000 0.272 91 R C -1.726 174.502 176.300 -0.120 0.000 1.019 91 R CA -0.520 55.555 56.100 -0.041 0.000 0.894 91 R CB 2.117 32.366 30.300 -0.086 0.000 1.228 91 R HN 0.490 nan 8.270 nan 0.000 0.460 92 S N 4.134 119.732 115.700 -0.171 0.000 2.561 92 S HA 0.532 5.002 4.470 0.001 0.000 0.303 92 S C -0.901 173.571 174.600 -0.214 0.000 1.110 92 S CA -0.741 57.359 58.200 -0.166 0.000 1.034 92 S CB 0.889 64.024 63.200 -0.109 0.000 1.010 92 S HN 0.567 nan 8.310 nan 0.000 0.482 93 M N 5.071 124.532 119.600 -0.230 0.000 2.078 93 M HA 0.346 4.826 4.480 0.001 0.000 0.320 93 M C -0.222 176.027 176.300 -0.084 0.000 0.969 93 M CA -0.217 54.938 55.300 -0.242 0.000 0.929 93 M CB 1.249 33.613 32.600 -0.392 0.000 1.504 93 M HN 0.650 nan 8.290 nan 0.000 0.419 94 N N 2.802 121.452 118.700 -0.083 0.000 2.457 94 N HA 0.310 5.050 4.740 0.001 0.000 0.250 94 N C -1.603 173.848 175.510 -0.098 0.000 0.982 94 N CA -0.420 52.605 53.050 -0.043 0.000 0.941 94 N CB 0.903 39.373 38.487 -0.030 0.000 1.120 94 N HN 0.453 nan 8.380 nan 0.000 0.505 95 Y N 1.366 121.664 120.300 -0.003 0.000 2.304 95 Y HA 0.047 4.597 4.550 0.000 0.000 0.327 95 Y C 1.811 177.695 175.900 -0.027 0.000 1.209 95 Y CA -0.374 57.694 58.100 -0.053 0.000 1.299 95 Y CB 0.967 39.431 38.460 0.007 0.000 1.249 95 Y HN 0.595 nan 8.280 nan 0.000 0.519 96 E N -0.130 120.124 120.200 0.091 0.000 2.267 96 E HA -0.226 4.124 4.350 0.001 0.000 0.197 96 E C 0.264 176.978 176.600 0.190 0.000 0.998 96 E CA 1.590 58.067 56.400 0.128 0.000 0.830 96 E CB -0.191 29.587 29.700 0.130 0.000 0.751 96 E HN 0.754 nan 8.360 nan 0.000 0.491 97 D N -0.571 120.014 120.400 0.307 0.000 2.358 97 D HA 0.138 4.778 4.640 0.001 0.000 0.224 97 D C 1.241 177.616 176.300 0.125 0.000 1.123 97 D CA 0.357 54.496 54.000 0.232 0.000 0.833 97 D CB 0.590 41.564 40.800 0.290 0.000 0.946 97 D HN 0.347 nan 8.370 nan 0.000 0.505 98 G N -0.733 108.116 108.800 0.081 0.000 2.254 98 G HA2 -0.164 3.796 3.960 0.001 0.000 0.225 98 G HA3 -0.164 3.796 3.960 0.001 0.000 0.225 98 G C 0.717 175.536 174.900 -0.135 0.000 1.003 98 G CA -0.162 44.930 45.100 -0.013 0.000 0.622 98 G HN 0.764 nan 8.290 nan 0.000 0.507 99 G N 0.283 108.935 108.800 -0.246 0.000 2.398 99 G HA2 0.514 4.474 3.960 0.001 0.000 0.246 99 G HA3 0.514 4.474 3.960 0.001 0.000 0.246 99 G C -0.149 174.485 174.900 -0.443 0.000 1.289 99 G CA 0.234 44.805 45.100 -0.881 0.000 0.869 99 G HN 0.842 nan 8.290 nan 0.000 0.543 100 I N 0.639 120.931 120.570 -0.463 0.000 2.569 100 I HA 0.276 4.447 4.170 0.001 0.000 0.290 100 I C -0.682 175.367 176.117 -0.114 0.000 1.088 100 I CA -0.691 60.525 61.300 -0.140 0.000 1.047 100 I CB 2.404 40.328 38.000 -0.125 0.000 1.237 100 I HN 0.320 nan 8.210 nan 0.000 0.421 101 C N 4.255 123.537 119.300 -0.030 0.000 2.408 101 C HA 0.444 4.905 4.460 0.001 0.000 0.321 101 C C -0.020 174.795 174.990 -0.292 0.000 1.245 101 C CA -0.708 58.190 59.018 -0.200 0.000 1.523 101 C CB 0.943 28.598 27.740 -0.141 0.000 2.178 101 C HN 0.730 nan 8.230 nan 0.000 0.488 102 N N 1.094 119.571 118.700 -0.370 0.000 2.362 102 N HA 0.743 5.484 4.740 0.001 0.000 0.298 102 N C -0.752 174.555 175.510 -0.338 0.000 1.048 102 N CA -0.165 52.719 53.050 -0.275 0.000 0.858 102 N CB 1.719 40.090 38.487 -0.194 0.000 1.218 102 N HN 0.862 nan 8.380 nan 0.000 0.488 103 A N 0.946 123.651 122.820 -0.191 0.000 2.556 103 A HA 0.795 5.115 4.320 0.001 0.000 0.294 103 A C -0.678 176.825 177.584 -0.134 0.000 1.091 103 A CA -0.632 51.331 52.037 -0.122 0.000 0.704 103 A CB 1.631 20.668 19.000 0.061 0.000 1.300 103 A HN 0.549 nan 8.150 nan 0.000 0.406 104 T N -0.717 113.638 114.554 -0.331 0.000 2.900 104 T HA 0.720 5.070 4.350 0.001 0.000 0.303 104 T C -1.303 172.887 174.700 -0.850 0.000 1.142 104 T CA -0.776 60.997 62.100 -0.545 0.000 1.007 104 T CB 1.864 70.546 68.868 -0.309 0.000 1.156 104 T HN 0.804 nan 8.240 nan 0.000 0.490 105 N N 0.974 118.952 118.700 -1.205 0.000 2.478 105 N HA 0.369 5.110 4.740 0.001 0.000 0.291 105 N C -2.321 172.759 175.510 -0.718 0.000 1.090 105 N CA -0.411 52.014 53.050 -1.042 0.000 0.911 105 N CB 2.437 40.004 38.487 -1.534 0.000 1.546 105 N HN 0.903 nan 8.380 nan 0.000 0.500 106 D N 3.064 123.237 120.400 -0.378 0.000 2.349 106 D HA 0.440 5.080 4.640 0.001 0.000 0.232 106 D C -0.451 175.771 176.300 -0.129 0.000 1.071 106 D CA -0.267 53.590 54.000 -0.237 0.000 0.832 106 D CB 0.671 41.392 40.800 -0.131 0.000 1.086 106 D HN 0.441 nan 8.370 nan 0.000 0.504 107 I N 3.971 124.445 120.570 -0.161 0.000 2.355 107 I HA 0.316 4.487 4.170 0.001 0.000 0.288 107 I C 0.354 176.601 176.117 0.217 0.000 0.999 107 I CA -0.550 60.798 61.300 0.079 0.000 1.163 107 I CB 1.552 39.543 38.000 -0.015 0.000 1.316 107 I HN 0.377 nan 8.210 nan 0.000 0.454 108 T N 3.582 118.336 114.554 0.332 0.000 2.926 108 T HA 0.742 5.093 4.350 0.001 0.000 0.289 108 T C -0.801 174.176 174.700 0.462 0.000 1.054 108 T CA -0.870 61.431 62.100 0.334 0.000 1.015 108 T CB 2.357 71.330 68.868 0.176 0.000 1.167 108 T HN 0.285 nan 8.240 nan 0.000 0.526 109 L N 1.272 122.721 121.223 0.377 0.000 2.356 109 L HA 0.726 5.066 4.340 0.001 0.000 0.277 109 L C -1.618 175.296 176.870 0.074 0.000 0.996 109 L CA -0.351 54.609 54.840 0.201 0.000 0.822 109 L CB 1.761 43.956 42.059 0.225 0.000 1.256 109 L HN 0.845 nan 8.230 nan 0.000 0.413 110 D N 4.076 124.470 120.400 -0.010 0.000 2.440 110 D HA 0.590 5.231 4.640 0.001 0.000 0.252 110 D C 0.675 176.939 176.300 -0.060 0.000 1.180 110 D CA 0.871 54.862 54.000 -0.015 0.000 0.894 110 D CB 1.186 41.983 40.800 -0.004 0.000 1.111 110 D HN 0.915 nan 8.370 nan 0.000 0.544 111 G N 4.780 113.548 108.800 -0.053 0.000 2.574 111 G HA2 -0.326 3.634 3.960 0.001 0.000 0.301 111 G HA3 -0.326 3.634 3.960 0.001 0.000 0.301 111 G C 0.508 175.333 174.900 -0.124 0.000 1.166 111 G CA 0.693 45.754 45.100 -0.066 0.000 0.971 111 G HN 0.646 nan 8.290 nan 0.000 0.542 112 D N 0.074 120.392 120.400 -0.136 0.000 2.501 112 D HA 0.391 5.031 4.640 0.001 0.000 0.226 112 D C 0.279 176.425 176.300 -0.258 0.000 1.198 112 D CA 0.434 54.316 54.000 -0.197 0.000 0.830 112 D CB -0.274 40.455 40.800 -0.119 0.000 1.014 112 D HN 0.691 nan 8.370 nan 0.000 0.496 113 C N 1.018 120.167 119.300 -0.252 0.000 2.369 113 C HA 0.566 5.026 4.460 0.001 0.000 0.322 113 C C -0.820 174.032 174.990 -0.231 0.000 1.258 113 C CA -0.721 58.170 59.018 -0.211 0.000 1.487 113 C CB -0.493 27.189 27.740 -0.098 0.000 2.165 113 C HN 0.273 nan 8.230 nan 0.000 0.483 114 Y N 5.527 125.813 120.300 -0.024 0.000 2.309 114 Y HA 0.567 5.118 4.550 0.001 0.000 0.327 114 Y C 0.764 176.615 175.900 -0.081 0.000 1.172 114 Y CA -0.503 57.611 58.100 0.023 0.000 1.280 114 Y CB 0.620 39.168 38.460 0.146 0.000 1.234 114 Y HN 0.386 nan 8.280 nan 0.000 0.512 115 I N 4.197 124.887 120.570 0.198 0.000 2.389 115 I HA 0.195 4.366 4.170 0.001 0.000 0.288 115 I C -1.059 175.216 176.117 0.264 0.000 0.999 115 I CA -1.397 59.959 61.300 0.094 0.000 1.129 115 I CB 0.811 38.870 38.000 0.097 0.000 1.288 115 I HN 0.459 nan 8.210 nan 0.000 0.444 116 Y N 3.543 123.915 120.300 0.120 0.000 2.352 116 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 116 Y C 0.553 176.469 175.900 0.027 0.000 0.992 116 Y CA -1.591 56.551 58.100 0.069 0.000 1.100 116 Y CB 1.203 39.726 38.460 0.105 0.000 1.192 116 Y HN 0.491 nan 8.280 nan 0.000 0.458 117 E N 4.190 124.466 120.200 0.125 0.000 2.141 117 E HA 0.520 4.871 4.350 0.001 0.000 0.259 117 E C -1.475 175.094 176.600 -0.051 0.000 0.883 117 E CA -0.285 56.135 56.400 0.034 0.000 0.744 117 E CB 0.619 30.315 29.700 -0.005 0.000 1.150 117 E HN 0.668 nan 8.360 nan 0.000 0.420 118 I N 3.512 124.068 120.570 -0.023 0.000 2.441 118 I HA 0.422 4.592 4.170 0.001 0.000 0.295 118 I C -0.207 175.862 176.117 -0.081 0.000 0.994 118 I CA -0.918 60.323 61.300 -0.098 0.000 1.144 118 I CB 1.747 39.726 38.000 -0.035 0.000 1.314 118 I HN 0.315 nan 8.210 nan 0.000 0.445 119 R N 5.603 126.032 120.500 -0.118 0.000 2.494 119 R HA 0.582 4.922 4.340 0.001 0.000 0.305 119 R C -1.982 174.315 176.300 -0.006 0.000 0.959 119 R CA -0.489 55.564 56.100 -0.078 0.000 0.864 119 R CB 1.101 31.337 30.300 -0.106 0.000 1.159 119 R HN 0.485 nan 8.270 nan 0.000 0.446 120 F N 3.533 123.399 119.950 -0.141 0.000 2.536 120 F HA 0.488 5.015 4.527 0.000 0.000 0.322 120 F C -1.347 174.434 175.800 -0.031 0.000 1.144 120 F CA -0.523 57.434 58.000 -0.072 0.000 0.924 120 F CB 1.906 40.904 39.000 -0.004 0.000 1.181 120 F HN 0.525 nan 8.300 nan 0.000 0.438 121 D N 4.810 124.972 120.400 -0.396 0.000 2.575 121 D HA 0.350 4.990 4.640 0.001 0.000 0.250 121 D C -0.599 175.519 176.300 -0.303 0.000 1.279 121 D CA -0.360 53.516 54.000 -0.207 0.000 0.925 121 D CB 2.062 42.785 40.800 -0.129 0.000 1.261 121 D HN 0.754 nan 8.370 nan 0.000 0.567 122 G N 0.503 109.233 108.800 -0.117 0.000 2.452 122 G HA2 0.655 4.615 3.960 0.001 0.000 0.324 122 G HA3 0.655 4.615 3.960 0.001 0.000 0.324 122 G C -0.163 174.772 174.900 0.059 0.000 1.214 122 G CA -0.606 44.494 45.100 -0.000 0.000 0.947 122 G HN 0.331 nan 8.290 nan 0.000 0.478 123 V N -0.589 119.292 119.914 -0.055 0.000 3.181 123 V HA 0.702 4.823 4.120 0.001 0.000 0.308 123 V C 0.225 176.183 176.094 -0.228 0.000 1.214 123 V CA -1.151 61.105 62.300 -0.073 0.000 1.053 123 V CB 1.827 33.604 31.823 -0.077 0.000 1.069 123 V HN 0.749 nan 8.190 nan 0.000 0.441 124 N N -0.649 117.976 118.700 -0.124 0.000 2.741 124 N HA -0.183 4.557 4.740 0.001 0.000 0.250 124 N C -0.730 174.668 175.510 -0.186 0.000 1.115 124 N CA 1.166 54.131 53.050 -0.141 0.000 0.724 124 N CB -1.535 36.858 38.487 -0.156 0.000 1.090 124 N HN 0.742 nan 8.380 nan 0.000 0.558 125 F N 1.244 121.190 119.950 -0.007 0.000 2.467 125 F HA 0.287 4.814 4.527 0.000 0.000 0.362 125 F C -1.344 174.454 175.800 -0.003 0.000 1.090 125 F CA -1.766 56.226 58.000 -0.013 0.000 1.202 125 F CB 0.384 39.354 39.000 -0.050 0.000 1.113 125 F HN -0.150 nan 8.300 nan 0.000 0.541 126 P HA 0.049 nan 4.420 nan 0.000 0.268 126 P C 0.098 177.449 177.300 0.084 0.000 1.204 126 P CA 0.144 63.300 63.100 0.093 0.000 0.768 126 P CB 0.942 32.682 31.700 0.066 0.000 0.842 127 A N 3.792 126.649 122.820 0.061 0.000 1.978 127 A HA -0.189 4.131 4.320 0.001 0.000 0.220 127 A C 1.418 179.012 177.584 0.017 0.000 1.170 127 A CA 1.556 53.621 52.037 0.046 0.000 0.636 127 A CB -0.741 18.283 19.000 0.041 0.000 0.810 127 A HN 0.545 nan 8.150 nan 0.000 0.448 128 N N 0.109 118.814 118.700 0.009 0.000 2.276 128 N HA 0.126 4.867 4.740 0.001 0.000 0.212 128 N C 0.681 176.169 175.510 -0.037 0.000 1.127 128 N CA 0.655 53.697 53.050 -0.013 0.000 0.834 128 N CB 0.299 38.781 38.487 -0.008 0.000 1.014 128 N HN 0.415 nan 8.380 nan 0.000 0.491 129 G N 1.289 110.067 108.800 -0.036 0.000 2.580 129 G HA2 0.236 4.196 3.960 0.001 0.000 0.278 129 G HA3 0.236 4.196 3.960 0.001 0.000 0.278 129 G C -1.533 173.261 174.900 -0.177 0.000 1.212 129 G CA -0.921 44.121 45.100 -0.097 0.000 0.939 129 G HN -0.072 nan 8.290 nan 0.000 0.513 130 P HA -0.066 nan 4.420 nan 0.000 0.218 130 P C 1.918 179.051 177.300 -0.278 0.000 1.149 130 P CA 0.342 63.235 63.100 -0.345 0.000 0.817 130 P CB 0.164 31.522 31.700 -0.571 0.000 0.785 131 V N -0.833 118.904 119.914 -0.296 0.000 2.255 131 V HA -0.202 3.918 4.120 0.001 0.000 0.243 131 V C 2.295 178.262 176.094 -0.212 0.000 1.038 131 V CA 1.715 63.830 62.300 -0.309 0.000 1.008 131 V CB -1.077 30.370 31.823 -0.627 0.000 0.645 131 V HN 0.061 nan 8.190 nan 0.000 0.449 132 M N -0.338 119.173 119.600 -0.149 0.000 2.296 132 M HA -0.093 4.388 4.480 0.001 0.000 0.265 132 M C 1.895 178.157 176.300 -0.064 0.000 1.064 132 M CA 1.369 56.633 55.300 -0.061 0.000 1.109 132 M CB -1.096 31.505 32.600 0.001 0.000 1.396 132 M HN 0.442 nan 8.290 nan 0.000 0.430 133 Q N 0.265 120.013 119.800 -0.088 0.000 2.280 133 Q HA 0.099 4.439 4.340 0.001 0.000 0.201 133 Q C -0.341 175.602 176.000 -0.093 0.000 0.890 133 Q CA -0.191 55.565 55.803 -0.079 0.000 0.947 133 Q CB 0.281 28.974 28.738 -0.075 0.000 1.081 133 Q HN 0.397 nan 8.270 nan 0.000 0.502 134 K N 0.970 121.298 120.400 -0.120 0.000 3.451 134 K HA -0.221 4.099 4.320 0.001 0.000 0.273 134 K C -0.029 176.504 176.600 -0.112 0.000 0.944 134 K CA 0.409 56.617 56.287 -0.133 0.000 0.734 134 K CB -0.854 31.571 32.500 -0.126 0.000 1.437 134 K HN 0.268 nan 8.250 nan 0.000 0.454 135 R N 0.397 120.820 120.500 -0.127 0.000 2.507 135 R HA 0.017 4.357 4.340 0.001 0.000 0.298 135 R C 0.507 176.740 176.300 -0.113 0.000 0.999 135 R CA 0.319 56.354 56.100 -0.108 0.000 1.082 135 R CB 0.622 30.854 30.300 -0.114 0.000 1.246 135 R HN 0.439 nan 8.270 nan 0.000 0.553 136 T N -3.385 111.094 114.554 -0.125 0.000 2.922 136 T HA 0.310 4.661 4.350 0.001 0.000 0.285 136 T C 1.133 175.779 174.700 -0.091 0.000 1.005 136 T CA -0.757 61.268 62.100 -0.125 0.000 1.061 136 T CB 2.159 70.927 68.868 -0.167 0.000 1.007 136 T HN -0.213 nan 8.240 nan 0.000 0.502 137 V N 1.419 121.286 119.914 -0.078 0.000 2.743 137 V HA 0.350 4.471 4.120 0.001 0.000 0.237 137 V C 0.619 176.713 176.094 0.000 0.000 1.113 137 V CA 1.092 63.378 62.300 -0.024 0.000 1.141 137 V CB -0.501 31.311 31.823 -0.019 0.000 0.873 137 V HN 1.169 nan 8.190 nan 0.000 0.486 138 K N -1.899 118.486 120.400 -0.025 0.000 2.735 138 K HA 0.211 4.532 4.320 0.001 0.000 0.295 138 K C -2.169 174.447 176.600 0.025 0.000 1.052 138 K CA -0.866 55.441 56.287 0.035 0.000 0.853 138 K CB 0.628 33.206 32.500 0.130 0.000 1.535 138 K HN 0.005 nan 8.250 nan 0.000 0.383 139 W N 1.608 123.004 121.300 0.160 0.000 2.376 139 W HA 0.298 4.959 4.660 0.001 0.000 0.322 139 W C 0.375 176.995 176.519 0.170 0.000 1.160 139 W CA -0.285 57.154 57.345 0.156 0.000 1.218 139 W CB 1.104 30.647 29.460 0.138 0.000 1.205 139 W HN 0.333 nan 8.180 nan 0.000 0.559 140 E N 2.490 122.958 120.200 0.447 0.000 2.345 140 E HA 0.231 4.581 4.350 0.001 0.000 0.259 140 E C -1.992 174.765 176.600 0.260 0.000 1.117 140 E CA -1.604 54.978 56.400 0.304 0.000 0.913 140 E CB -0.125 29.712 29.700 0.228 0.000 1.057 140 E HN 0.021 nan 8.360 nan 0.000 0.432 141 P HA 0.046 nan 4.420 nan 0.000 0.272 141 P C -0.656 176.682 177.300 0.063 0.000 1.240 141 P CA 0.064 63.229 63.100 0.109 0.000 0.791 141 P CB 0.651 32.292 31.700 -0.098 0.000 0.978 142 S N -1.321 114.414 115.700 0.058 0.000 2.625 142 S HA 0.677 5.147 4.470 0.001 0.000 0.271 142 S C -1.216 173.417 174.600 0.055 0.000 1.161 142 S CA -0.646 57.565 58.200 0.020 0.000 0.820 142 S CB 1.215 64.380 63.200 -0.060 0.000 1.137 142 S HN 0.224 nan 8.310 nan 0.000 0.470 143 T N 1.419 115.999 114.554 0.043 0.000 2.847 143 T HA 0.463 4.813 4.350 0.001 0.000 0.291 143 T C -0.949 173.807 174.700 0.093 0.000 0.998 143 T CA -0.424 61.720 62.100 0.074 0.000 0.967 143 T CB 1.224 70.133 68.868 0.068 0.000 0.954 143 T HN 0.697 nan 8.240 nan 0.000 0.441 144 E N 2.590 122.858 120.200 0.113 0.000 2.259 144 E HA 0.319 4.669 4.350 0.001 0.000 0.281 144 E C -0.755 175.843 176.600 -0.004 0.000 1.027 144 E CA -0.815 55.630 56.400 0.075 0.000 0.838 144 E CB 0.534 30.328 29.700 0.156 0.000 1.066 144 E HN 0.135 nan 8.360 nan 0.000 0.401 145 K N 3.660 124.037 120.400 -0.039 0.000 2.253 145 K HA 0.338 4.658 4.320 0.001 0.000 0.277 145 K C -1.136 175.251 176.600 -0.356 0.000 1.053 145 K CA -0.423 55.723 56.287 -0.235 0.000 0.892 145 K CB 0.822 33.302 32.500 -0.033 0.000 1.102 145 K HN 0.328 nan 8.250 nan 0.000 0.469 146 L N 4.880 125.660 121.223 -0.738 0.000 2.329 146 L HA 0.575 4.915 4.340 0.001 0.000 0.279 146 L C -0.836 175.641 176.870 -0.655 0.000 1.014 146 L CA -0.798 53.657 54.840 -0.642 0.000 0.814 146 L CB 0.760 42.338 42.059 -0.801 0.000 1.257 146 L HN 0.570 nan 8.230 nan 0.000 0.424 147 Y N 0.336 120.370 120.300 -0.444 0.000 2.609 147 Y HA 0.792 5.342 4.550 0.001 0.000 0.336 147 Y C -1.058 174.770 175.900 -0.121 0.000 1.129 147 Y CA -1.669 56.291 58.100 -0.233 0.000 1.040 147 Y CB 0.808 39.241 38.460 -0.045 0.000 1.310 147 Y HN 0.157 nan 8.280 nan 0.000 0.460 148 V N 2.972 122.888 119.914 0.002 0.000 2.546 148 V HA 0.645 4.765 4.120 0.001 0.000 0.284 148 V C -0.396 175.714 176.094 0.027 0.000 1.050 148 V CA -0.279 61.979 62.300 -0.070 0.000 0.981 148 V CB 1.123 32.933 31.823 -0.021 0.000 0.990 148 V HN 0.754 nan 8.190 nan 0.000 0.474 149 R N 3.347 123.820 120.500 -0.044 0.000 2.515 149 R HA 0.380 4.721 4.340 0.001 0.000 0.291 149 R C -0.730 175.567 176.300 -0.005 0.000 1.046 149 R CA -0.338 55.776 56.100 0.023 0.000 0.914 149 R CB 0.671 30.995 30.300 0.042 0.000 1.191 149 R HN 0.736 nan 8.270 nan 0.000 0.435 150 D N 3.957 124.366 120.400 0.016 0.000 2.689 150 D HA -0.185 4.455 4.640 0.001 0.000 0.237 150 D C 0.604 176.908 176.300 0.007 0.000 1.148 150 D CA 2.057 56.063 54.000 0.011 0.000 0.656 150 D CB -1.029 39.777 40.800 0.010 0.000 1.050 150 D HN 1.109 nan 8.370 nan 0.000 0.426 151 G N -2.101 106.703 108.800 0.006 0.000 2.168 151 G HA2 -0.226 3.735 3.960 0.001 0.000 0.263 151 G HA3 -0.226 3.735 3.960 0.001 0.000 0.263 151 G C 0.478 175.393 174.900 0.025 0.000 0.977 151 G CA 1.226 46.336 45.100 0.017 0.000 0.659 151 G HN 1.295 nan 8.290 nan 0.000 0.533 152 V N -3.225 116.674 119.914 -0.025 0.000 3.158 152 V HA 0.921 5.041 4.120 0.001 0.000 0.311 152 V C -0.071 175.877 176.094 -0.243 0.000 1.181 152 V CA -1.560 60.704 62.300 -0.061 0.000 1.054 152 V CB 2.067 33.889 31.823 -0.003 0.000 1.085 152 V HN 0.734 nan 8.190 nan 0.000 0.446 153 L N 2.209 123.179 121.223 -0.421 0.000 2.282 153 L HA 0.672 5.013 4.340 0.001 0.000 0.288 153 L C -0.139 176.599 176.870 -0.220 0.000 1.033 153 L CA -0.037 54.517 54.840 -0.478 0.000 0.807 153 L CB 0.937 42.440 42.059 -0.926 0.000 1.209 153 L HN 0.750 nan 8.230 nan 0.000 0.423 154 K N 3.441 123.576 120.400 -0.443 0.000 2.208 154 K HA 0.859 5.180 4.320 0.001 0.000 0.247 154 K C -0.488 175.841 176.600 -0.452 0.000 0.953 154 K CA -0.722 55.246 56.287 -0.532 0.000 0.837 154 K CB 2.022 33.931 32.500 -0.984 0.000 1.131 154 K HN 0.780 nan 8.250 nan 0.000 0.431 155 G N 1.730 110.412 108.800 -0.197 0.000 2.739 155 G HA2 0.420 4.380 3.960 0.001 0.000 0.292 155 G HA3 0.420 4.380 3.960 0.001 0.000 0.292 155 G C -1.537 173.370 174.900 0.012 0.000 1.444 155 G CA -0.496 44.586 45.100 -0.029 0.000 1.144 155 G HN 0.343 nan 8.290 nan 0.000 0.550 156 D N 0.247 120.690 120.400 0.072 0.000 2.481 156 D HA 0.646 5.286 4.640 0.001 0.000 0.244 156 D C -0.812 175.509 176.300 0.035 0.000 1.057 156 D CA -0.444 53.601 54.000 0.075 0.000 0.848 156 D CB 2.811 43.683 40.800 0.121 0.000 1.388 156 D HN 0.423 nan 8.370 nan 0.000 0.475 157 V N 1.791 121.702 119.914 -0.005 0.000 2.777 157 V HA 0.333 4.453 4.120 0.001 0.000 0.306 157 V C -1.529 174.447 176.094 -0.197 0.000 1.112 157 V CA -0.761 61.480 62.300 -0.098 0.000 0.917 157 V CB 2.106 33.833 31.823 -0.161 0.000 1.018 157 V HN 0.394 nan 8.190 nan 0.000 0.426 158 N N 7.155 125.767 118.700 -0.147 0.000 2.411 158 N HA 0.430 5.170 4.740 0.001 0.000 0.259 158 N C -0.493 174.884 175.510 -0.223 0.000 1.103 158 N CA -0.082 52.878 53.050 -0.149 0.000 0.954 158 N CB 1.039 39.483 38.487 -0.071 0.000 1.085 158 N HN 0.599 nan 8.380 nan 0.000 0.485 159 M N 1.131 120.545 119.600 -0.309 0.000 2.644 159 M HA 0.680 5.160 4.480 0.001 0.000 0.316 159 M C -0.225 176.132 176.300 0.095 0.000 1.200 159 M CA -0.966 54.175 55.300 -0.266 0.000 0.944 159 M CB 1.734 33.827 32.600 -0.845 0.000 1.691 159 M HN 0.426 nan 8.290 nan 0.000 0.471 160 A N 2.364 125.392 122.820 0.347 0.000 2.517 160 A HA 0.765 5.085 4.320 0.001 0.000 0.297 160 A C -1.656 176.162 177.584 0.391 0.000 1.050 160 A CA -0.648 51.588 52.037 0.332 0.000 0.694 160 A CB 1.389 20.506 19.000 0.194 0.000 1.277 160 A HN 0.789 nan 8.150 nan 0.000 0.400 161 L N 2.478 123.787 121.223 0.143 0.000 2.296 161 L HA 0.482 4.822 4.340 0.001 0.000 0.286 161 L C 0.841 177.723 176.870 0.021 0.000 1.023 161 L CA -0.563 54.221 54.840 -0.094 0.000 0.812 161 L CB 2.012 43.848 42.059 -0.371 0.000 1.223 161 L HN 0.861 nan 8.230 nan 0.000 0.421 162 S N 4.046 119.717 115.700 -0.048 0.000 2.564 162 S HA 0.542 5.012 4.470 0.001 0.000 0.278 162 S C -0.373 174.115 174.600 -0.187 0.000 1.333 162 S CA -0.733 57.290 58.200 -0.294 0.000 1.048 162 S CB 0.706 63.786 63.200 -0.200 0.000 0.900 162 S HN 0.433 nan 8.310 nan 0.000 0.505 163 L N 1.968 123.067 121.223 -0.207 0.000 2.325 163 L HA 0.439 4.779 4.340 0.001 0.000 0.278 163 L C 0.229 177.037 176.870 -0.102 0.000 1.023 163 L CA -1.039 53.727 54.840 -0.124 0.000 0.811 163 L CB 1.337 43.338 42.059 -0.097 0.000 1.249 163 L HN 0.812 nan 8.230 nan 0.000 0.431 164 E N 1.168 121.323 120.200 -0.076 0.000 2.351 164 E HA 0.397 4.748 4.350 0.001 0.000 0.266 164 E C 0.790 177.361 176.600 -0.048 0.000 1.031 164 E CA 0.306 56.675 56.400 -0.052 0.000 0.911 164 E CB 0.625 30.302 29.700 -0.038 0.000 0.986 164 E HN 0.767 nan 8.360 nan 0.000 0.446 165 G N 1.980 110.757 108.800 -0.039 0.000 2.168 165 G HA2 0.176 4.137 3.960 0.001 0.000 0.197 165 G HA3 0.176 4.137 3.960 0.001 0.000 0.197 165 G C 0.574 175.456 174.900 -0.030 0.000 0.997 165 G CA -0.264 44.818 45.100 -0.030 0.000 0.658 165 G HN 1.733 nan 8.290 nan 0.000 0.513 166 G N -1.337 107.436 108.800 -0.045 0.000 2.719 166 G HA2 0.542 4.503 3.960 0.001 0.000 0.686 166 G HA3 0.542 4.503 3.960 0.001 0.000 0.686 166 G C 1.175 176.046 174.900 -0.048 0.000 1.201 166 G CA 0.985 46.060 45.100 -0.041 0.000 0.768 166 G HN 2.649 nan 8.290 nan 0.000 0.629 167 G N 0.456 109.231 108.800 -0.041 0.000 2.710 167 G HA2 0.431 4.392 3.960 0.001 0.000 0.668 167 G HA3 0.431 4.392 3.960 0.001 0.000 0.668 167 G C -0.592 174.227 174.900 -0.136 0.000 1.320 167 G CA 0.614 45.734 45.100 0.033 0.000 0.860 167 G HN 2.160 nan 8.290 nan 0.000 0.538 168 H N -1.727 117.392 119.070 0.082 0.000 2.865 168 H HA 0.655 5.212 4.556 0.000 0.000 0.372 168 H C -1.106 174.336 175.328 0.190 0.000 1.173 168 H CA -0.452 55.664 56.048 0.113 0.000 1.147 168 H CB 1.846 31.666 29.762 0.097 0.000 1.805 168 H HN 0.769 nan 8.280 nan 0.000 0.553 169 Y N 1.995 122.390 120.300 0.158 0.000 2.345 169 Y HA 0.406 4.956 4.550 0.001 0.000 0.331 169 Y C -0.775 175.246 175.900 0.201 0.000 0.959 169 Y CA -1.056 57.133 58.100 0.149 0.000 1.204 169 Y CB 0.542 39.062 38.460 0.100 0.000 1.135 169 Y HN 0.476 nan 8.280 nan 0.000 0.477 170 R N 4.258 124.800 120.500 0.071 0.000 2.441 170 R HA 0.485 4.825 4.340 0.001 0.000 0.284 170 R C -1.002 175.188 176.300 -0.183 0.000 1.070 170 R CA -0.254 55.834 56.100 -0.020 0.000 1.047 170 R CB 1.150 31.465 30.300 0.026 0.000 1.016 170 R HN 0.786 nan 8.270 nan 0.000 0.477 171 C N 2.259 121.468 119.300 -0.151 0.000 2.782 171 C HA 0.379 4.840 4.460 0.001 0.000 0.328 171 C C -1.475 173.421 174.990 -0.156 0.000 1.145 171 C CA -0.677 58.166 59.018 -0.292 0.000 1.358 171 C CB 1.568 28.966 27.740 -0.569 0.000 1.841 171 C HN 0.708 nan 8.230 nan 0.000 0.477 172 D N 3.781 124.135 120.400 -0.076 0.000 2.217 172 D HA 0.536 5.176 4.640 0.001 0.000 0.243 172 D C -0.777 175.649 176.300 0.210 0.000 1.054 172 D CA 0.025 54.025 54.000 0.001 0.000 0.838 172 D CB 1.149 41.943 40.800 -0.010 0.000 1.162 172 D HN 0.332 nan 8.370 nan 0.000 0.472 173 F N 1.327 121.176 119.950 -0.168 0.000 2.443 173 F HA 0.414 4.942 4.527 0.000 0.000 0.335 173 F C 0.724 176.444 175.800 -0.132 0.000 1.104 173 F CA -0.783 57.111 58.000 -0.178 0.000 1.013 173 F CB 1.298 40.160 39.000 -0.231 0.000 1.136 173 F HN -0.096 nan 8.300 nan 0.000 0.470 174 K N 2.363 122.769 120.400 0.010 0.000 2.613 174 K HA 0.505 4.826 4.320 0.001 0.000 0.248 174 K C -1.073 175.450 176.600 -0.127 0.000 0.959 174 K CA -0.509 55.757 56.287 -0.034 0.000 0.855 174 K CB 2.165 34.652 32.500 -0.022 0.000 1.143 174 K HN 0.555 nan 8.250 nan 0.000 0.437 175 T N 1.023 115.464 114.554 -0.188 0.000 2.887 175 T HA 0.437 4.788 4.350 0.001 0.000 0.288 175 T C -0.452 173.999 174.700 -0.415 0.000 1.021 175 T CA -0.573 61.308 62.100 -0.365 0.000 1.000 175 T CB 1.860 70.347 68.868 -0.634 0.000 1.034 175 T HN 0.290 nan 8.240 nan 0.000 0.467 176 T N 2.547 116.861 114.554 -0.401 0.000 2.841 176 T HA 0.544 4.895 4.350 0.001 0.000 0.285 176 T C -1.336 173.218 174.700 -0.243 0.000 0.991 176 T CA -0.517 61.420 62.100 -0.272 0.000 0.966 176 T CB 0.442 69.243 68.868 -0.111 0.000 0.962 176 T HN 0.425 nan 8.240 nan 0.000 0.438 177 Y N 1.728 122.091 120.300 0.105 0.000 2.377 177 Y HA 0.577 5.127 4.550 0.001 0.000 0.339 177 Y C 0.580 176.643 175.900 0.272 0.000 1.011 177 Y CA -1.040 57.252 58.100 0.320 0.000 1.093 177 Y CB 1.512 40.192 38.460 0.367 0.000 1.201 177 Y HN 0.315 nan 8.280 nan 0.000 0.455 178 K N 2.283 123.002 120.400 0.532 0.000 2.579 178 K HA 0.676 4.997 4.320 0.001 0.000 0.250 178 K C -0.886 175.915 176.600 0.336 0.000 0.952 178 K CA -0.754 55.756 56.287 0.371 0.000 0.857 178 K CB 1.882 34.502 32.500 0.201 0.000 1.123 178 K HN 0.766 nan 8.250 nan 0.000 0.433 179 A N 2.606 125.551 122.820 0.208 0.000 2.477 179 A HA 0.089 4.409 4.320 0.001 0.000 0.246 179 A C 0.625 178.185 177.584 -0.040 0.000 1.078 179 A CA -0.038 51.945 52.037 -0.091 0.000 0.770 179 A CB 0.248 18.930 19.000 -0.531 0.000 1.011 179 A HN 0.774 nan 8.150 nan 0.000 0.494 180 K N 0.846 121.209 120.400 -0.062 0.000 2.525 180 K HA -0.012 4.309 4.320 0.001 0.000 0.192 180 K C 0.536 177.096 176.600 -0.066 0.000 1.029 180 K CA 0.683 56.939 56.287 -0.051 0.000 1.029 180 K CB -0.035 32.431 32.500 -0.056 0.000 0.814 180 K HN 0.728 nan 8.250 nan 0.000 0.503 181 K N -0.314 120.026 120.400 -0.101 0.000 2.548 181 K HA 0.156 4.476 4.320 0.001 0.000 0.282 181 K C -0.924 175.608 176.600 -0.113 0.000 1.006 181 K CA -0.706 55.529 56.287 -0.088 0.000 0.892 181 K CB 1.207 33.658 32.500 -0.081 0.000 1.499 181 K HN -0.176 nan 8.250 nan 0.000 0.433 182 V N 1.915 121.779 119.914 -0.084 0.000 2.655 182 V HA 0.372 4.492 4.120 0.001 0.000 0.300 182 V C -0.238 175.782 176.094 -0.123 0.000 1.044 182 V CA 0.332 62.581 62.300 -0.084 0.000 1.095 182 V CB 0.296 32.090 31.823 -0.050 0.000 0.952 182 V HN 0.632 nan 8.190 nan 0.000 0.485 183 V N 3.293 123.117 119.914 -0.150 0.000 3.159 183 V HA 0.639 4.759 4.120 0.001 0.000 0.308 183 V C -0.589 175.439 176.094 -0.109 0.000 1.190 183 V CA -1.178 61.013 62.300 -0.183 0.000 1.037 183 V CB 1.698 33.298 31.823 -0.372 0.000 1.060 183 V HN 0.793 nan 8.190 nan 0.000 0.437 184 Q N 1.072 120.816 119.800 -0.093 0.000 2.392 184 Q HA 0.545 4.885 4.340 0.001 0.000 0.262 184 Q C -0.734 175.263 176.000 -0.005 0.000 1.003 184 Q CA 0.281 56.057 55.803 -0.044 0.000 0.888 184 Q CB 0.865 29.574 28.738 -0.049 0.000 1.260 184 Q HN 0.724 nan 8.270 nan 0.000 0.435 185 L N 5.589 126.824 121.223 0.021 0.000 2.307 185 L HA 0.553 4.893 4.340 0.001 0.000 0.282 185 L C -1.888 174.987 176.870 0.008 0.000 1.051 185 L CA -1.965 52.900 54.840 0.043 0.000 0.804 185 L CB 1.202 43.280 42.059 0.031 0.000 1.197 185 L HN 0.608 nan 8.230 nan 0.000 0.431 186 P HA 0.271 nan 4.420 nan 0.000 0.280 186 P C -1.231 176.101 177.300 0.054 0.000 1.272 186 P CA -0.634 62.462 63.100 -0.007 0.000 0.819 186 P CB 1.367 33.030 31.700 -0.062 0.000 1.122 187 D N -0.683 119.764 120.400 0.078 0.000 2.387 187 D HA 0.121 4.761 4.640 0.001 0.000 0.251 187 D C -0.152 176.280 176.300 0.219 0.000 1.141 187 D CA -0.094 53.983 54.000 0.128 0.000 0.987 187 D CB 0.230 41.094 40.800 0.107 0.000 1.116 187 D HN 0.328 nan 8.370 nan 0.000 0.491 188 Y N 1.998 122.328 120.300 0.050 0.000 2.810 188 Y HA -0.055 4.496 4.550 0.000 0.000 0.332 188 Y C 0.748 176.581 175.900 -0.111 0.000 1.243 188 Y CA 0.957 59.027 58.100 -0.050 0.000 1.537 188 Y CB 0.024 38.426 38.460 -0.097 0.000 1.265 188 Y HN 0.346 nan 8.280 nan 0.000 0.572 189 H N 3.357 122.062 119.070 -0.609 0.000 2.928 189 H HA 0.472 5.029 4.556 0.001 0.000 0.285 189 H C -1.951 172.742 175.328 -1.058 0.000 1.438 189 H CA -1.264 54.401 56.048 -0.639 0.000 1.176 189 H CB 0.734 30.360 29.762 -0.226 0.000 1.864 189 H HN 0.476 nan 8.280 nan 0.000 0.567 190 F N -0.643 119.112 119.950 -0.324 0.000 2.593 190 F HA 0.615 5.142 4.527 0.001 0.000 0.320 190 F C -0.381 175.109 175.800 -0.516 0.000 1.060 190 F CA -1.106 56.596 58.000 -0.498 0.000 0.940 190 F CB 2.301 40.957 39.000 -0.574 0.000 1.268 190 F HN 0.292 nan 8.300 nan 0.000 0.475 191 V N 1.434 121.227 119.914 -0.203 0.000 2.488 191 V HA 0.281 4.401 4.120 0.001 0.000 0.293 191 V C -1.199 174.697 176.094 -0.330 0.000 1.027 191 V CA -0.837 61.280 62.300 -0.305 0.000 0.862 191 V CB 1.532 33.144 31.823 -0.352 0.000 1.008 191 V HN 0.603 nan 8.190 nan 0.000 0.428 192 D N 3.647 123.922 120.400 -0.209 0.000 2.350 192 D HA 0.395 5.035 4.640 0.001 0.000 0.249 192 D C -0.199 175.916 176.300 -0.309 0.000 1.119 192 D CA 0.227 54.143 54.000 -0.140 0.000 0.886 192 D CB 0.619 41.391 40.800 -0.046 0.000 1.195 192 D HN 0.489 nan 8.370 nan 0.000 0.437 193 H N 1.183 120.245 119.070 -0.013 0.000 2.690 193 H HA 0.343 4.899 4.556 0.000 0.000 0.368 193 H C -0.795 174.598 175.328 0.110 0.000 1.150 193 H CA -0.465 55.595 56.048 0.021 0.000 1.174 193 H CB 1.923 31.680 29.762 -0.009 0.000 1.684 193 H HN 0.388 nan 8.280 nan 0.000 0.538 194 H N 2.002 121.172 119.070 0.167 0.000 3.240 194 H HA 0.331 4.887 4.556 0.000 0.000 0.326 194 H C -1.467 173.979 175.328 0.196 0.000 1.015 194 H CA -0.422 55.720 56.048 0.156 0.000 1.504 194 H CB 0.338 30.181 29.762 0.135 0.000 1.754 194 H HN 0.592 nan 8.280 nan 0.000 0.505 195 I N 3.818 124.496 120.570 0.181 0.000 2.441 195 I HA 0.429 4.600 4.170 0.001 0.000 0.295 195 I C -0.971 175.200 176.117 0.090 0.000 0.994 195 I CA -0.347 61.030 61.300 0.128 0.000 1.144 195 I CB 0.991 39.092 38.000 0.169 0.000 1.314 195 I HN 0.643 nan 8.210 nan 0.000 0.445 196 E N 7.091 127.333 120.200 0.070 0.000 2.321 196 E HA 0.409 4.759 4.350 0.001 0.000 0.278 196 E C -1.249 175.420 176.600 0.115 0.000 0.902 196 E CA -0.672 55.766 56.400 0.063 0.000 0.758 196 E CB 2.796 32.445 29.700 -0.085 0.000 1.213 196 E HN 0.497 nan 8.360 nan 0.000 0.426 197 I N 3.695 124.353 120.570 0.148 0.000 2.337 197 I HA 0.067 4.237 4.170 0.001 0.000 0.291 197 I C 1.159 177.318 176.117 0.069 0.000 1.046 197 I CA -0.198 61.195 61.300 0.154 0.000 1.324 197 I CB 0.571 38.703 38.000 0.220 0.000 1.409 197 I HN 0.365 nan 8.210 nan 0.000 0.494 198 K N 3.894 124.283 120.400 -0.018 0.000 2.262 198 K HA 0.100 4.421 4.320 0.001 0.000 0.200 198 K C 0.451 177.003 176.600 -0.080 0.000 1.049 198 K CA 0.446 56.662 56.287 -0.118 0.000 0.979 198 K CB 0.155 32.452 32.500 -0.338 0.000 0.773 198 K HN 0.743 nan 8.250 nan 0.000 0.474 199 S N -0.065 115.608 115.700 -0.044 0.000 2.595 199 S HA 0.530 5.000 4.470 0.001 0.000 0.270 199 S C -1.290 173.256 174.600 -0.090 0.000 1.145 199 S CA -1.031 57.094 58.200 -0.125 0.000 0.825 199 S CB 1.530 64.651 63.200 -0.132 0.000 1.107 199 S HN 0.473 nan 8.310 nan 0.000 0.461 200 H N -1.563 117.371 119.070 -0.226 0.000 3.043 200 H HA 0.618 5.174 4.556 0.000 0.000 0.317 200 H C -1.733 173.378 175.328 -0.361 0.000 1.321 200 H CA -0.667 55.175 56.048 -0.343 0.000 1.243 200 H CB -0.218 29.196 29.762 -0.580 0.000 1.924 200 H HN 0.666 nan 8.280 nan 0.000 0.527 201 D N 0.562 120.843 120.400 -0.198 0.000 2.411 201 D HA 0.176 4.816 4.640 0.001 0.000 0.251 201 D C 1.081 177.298 176.300 -0.138 0.000 1.201 201 D CA -0.872 53.019 54.000 -0.180 0.000 0.996 201 D CB 0.931 41.661 40.800 -0.117 0.000 1.101 201 D HN 0.441 nan 8.370 nan 0.000 0.504 202 K N -0.104 120.228 120.400 -0.113 0.000 2.052 202 K HA -0.198 4.122 4.320 0.001 0.000 0.215 202 K C 0.834 177.408 176.600 -0.043 0.000 1.053 202 K CA 2.144 58.390 56.287 -0.069 0.000 0.934 202 K CB -0.627 31.846 32.500 -0.045 0.000 0.717 202 K HN 0.768 nan 8.250 nan 0.000 0.450 203 D N -2.281 118.108 120.400 -0.019 0.000 2.358 203 D HA -0.026 4.614 4.640 0.001 0.000 0.224 203 D C -0.305 176.086 176.300 0.152 0.000 1.123 203 D CA -0.437 53.603 54.000 0.067 0.000 0.833 203 D CB -0.461 40.352 40.800 0.022 0.000 0.946 203 D HN 0.209 nan 8.370 nan 0.000 0.505 204 Y N -0.487 119.752 120.300 -0.102 0.000 4.177 204 Y HA -0.309 4.241 4.550 0.000 0.000 0.227 204 Y C 1.625 177.430 175.900 -0.157 0.000 1.154 204 Y CA 0.548 58.511 58.100 -0.229 0.000 1.887 204 Y CB -2.631 35.600 38.460 -0.381 0.000 1.594 204 Y HN 0.053 nan 8.280 nan 0.000 0.668 205 S N -0.682 115.023 115.700 0.009 0.000 2.423 205 S HA -0.046 4.424 4.470 0.001 0.000 0.231 205 S C 0.547 175.150 174.600 0.005 0.000 1.014 205 S CA 1.167 59.383 58.200 0.027 0.000 0.965 205 S CB -0.081 63.125 63.200 0.010 0.000 0.785 205 S HN 0.572 nan 8.310 nan 0.000 0.495 206 N N -0.085 118.586 118.700 -0.047 0.000 2.296 206 N HA 0.582 5.322 4.740 0.001 0.000 0.294 206 N C -1.617 173.830 175.510 -0.104 0.000 1.033 206 N CA -0.349 52.666 53.050 -0.059 0.000 0.839 206 N CB 2.430 40.884 38.487 -0.054 0.000 1.395 206 N HN -0.152 nan 8.380 nan 0.000 0.479 207 V N 1.707 121.560 119.914 -0.102 0.000 2.760 207 V HA 0.440 4.560 4.120 0.001 0.000 0.309 207 V C -0.926 175.149 176.094 -0.031 0.000 1.077 207 V CA -0.832 61.403 62.300 -0.109 0.000 0.910 207 V CB 2.060 33.716 31.823 -0.278 0.000 1.008 207 V HN 0.694 nan 8.190 nan 0.000 0.424 208 N N 3.468 122.176 118.700 0.012 0.000 2.469 208 N HA 0.588 5.328 4.740 0.001 0.000 0.253 208 N C -1.318 174.280 175.510 0.147 0.000 0.970 208 N CA -0.318 52.773 53.050 0.070 0.000 0.940 208 N CB 1.363 39.887 38.487 0.062 0.000 1.128 208 N HN 0.606 nan 8.380 nan 0.000 0.503 209 L N 4.089 125.428 121.223 0.195 0.000 2.322 209 L HA 0.516 4.857 4.340 0.001 0.000 0.281 209 L C -0.993 176.076 176.870 0.331 0.000 1.014 209 L CA -0.455 54.537 54.840 0.253 0.000 0.815 209 L CB 1.038 43.236 42.059 0.232 0.000 1.247 209 L HN 0.679 nan 8.230 nan 0.000 0.421 210 H N 3.537 122.643 119.070 0.061 0.000 2.679 210 H HA 0.547 5.104 4.556 0.001 0.000 0.367 210 H C -1.203 174.159 175.328 0.057 0.000 1.162 210 H CA -0.937 55.132 56.048 0.036 0.000 1.181 210 H CB 2.575 32.344 29.762 0.012 0.000 1.693 210 H HN 0.541 nan 8.280 nan 0.000 0.538 211 E N 1.239 121.537 120.200 0.162 0.000 2.343 211 E HA 0.142 4.492 4.350 0.001 0.000 0.278 211 E C -1.806 174.935 176.600 0.234 0.000 0.910 211 E CA -0.555 55.952 56.400 0.179 0.000 0.757 211 E CB 2.973 32.770 29.700 0.162 0.000 1.218 211 E HN 0.704 nan 8.360 nan 0.000 0.435 212 H N 1.555 120.718 119.070 0.154 0.000 2.689 212 H HA 0.718 5.274 4.556 0.000 0.000 0.346 212 H C -1.773 173.655 175.328 0.166 0.000 1.037 212 H CA -0.579 55.564 56.048 0.158 0.000 1.234 212 H CB 1.547 31.410 29.762 0.169 0.000 1.572 212 H HN 0.515 nan 8.280 nan 0.000 0.524 213 A N 4.665 127.619 122.820 0.222 0.000 2.449 213 A HA 0.504 4.824 4.320 0.001 0.000 0.302 213 A C -1.205 176.340 177.584 -0.067 0.000 1.048 213 A CA -0.718 51.295 52.037 -0.040 0.000 0.708 213 A CB 2.015 21.023 19.000 0.014 0.000 1.274 213 A HN 0.823 nan 8.150 nan 0.000 0.410 214 E N 0.479 120.566 120.200 -0.188 0.000 2.290 214 E HA 0.565 4.915 4.350 0.001 0.000 0.274 214 E C -0.497 176.018 176.600 -0.142 0.000 0.889 214 E CA -0.710 55.625 56.400 -0.109 0.000 0.760 214 E CB 2.344 32.005 29.700 -0.064 0.000 1.206 214 E HN 0.934 nan 8.360 nan 0.000 0.419 215 A N 3.057 125.724 122.820 -0.255 0.000 2.264 215 A HA 0.749 5.069 4.320 0.001 0.000 0.304 215 A C -0.503 177.037 177.584 -0.074 0.000 1.100 215 A CA -0.221 51.600 52.037 -0.360 0.000 0.839 215 A CB 0.607 18.996 19.000 -1.018 0.000 1.121 215 A HN 0.801 nan 8.150 nan 0.000 0.496 216 H N -1.842 117.220 119.070 -0.014 0.000 2.935 216 H HA 0.634 5.191 4.556 0.000 0.000 0.297 216 H C -1.142 174.342 175.328 0.260 0.000 1.423 216 H CA -0.178 55.915 56.048 0.075 0.000 1.161 216 H CB 0.467 30.254 29.762 0.041 0.000 1.841 216 H HN 1.057 nan 8.280 nan 0.000 0.506 217 S N -0.529 115.396 115.700 0.374 0.000 2.697 217 S HA 0.363 4.834 4.470 0.001 0.000 0.289 217 S C -0.214 174.610 174.600 0.372 0.000 1.149 217 S CA -0.713 57.735 58.200 0.413 0.000 0.850 217 S CB 2.348 65.697 63.200 0.250 0.000 1.151 217 S HN 0.847 nan 8.310 nan 0.000 0.491 218 E N 0.000 120.420 120.200 0.367 0.000 2.725 218 E HA 0.000 4.350 4.350 0.001 0.000 0.291 218 E CA 0.000 56.536 56.400 0.227 0.000 0.976 218 E CB 0.000 29.826 29.700 0.210 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440