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 2p4m_1_A DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.335 176.300 0.059 0.000 1.140 5 M CA 0.000 55.362 55.300 0.103 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N 0.040 115.770 115.700 0.050 0.000 2.503 6 S HA 0.467 4.937 4.470 0.000 0.000 0.215 6 S C 1.415 176.034 174.600 0.032 0.000 1.003 6 S CA 1.403 59.621 58.200 0.030 0.000 0.910 6 S CB 0.175 nan 63.200 nan 0.000 0.790 6 S HN 1.624 nan 8.310 nan 0.000 0.514 7 V N 0.877 120.820 119.914 0.049 0.000 2.795 7 V HA 0.331 4.451 4.120 0.000 0.000 0.243 7 V C 0.338 176.418 176.094 -0.024 0.000 1.069 7 V CA 0.461 62.779 62.300 0.029 0.000 1.089 7 V CB 0.136 32.007 31.823 0.079 0.000 0.756 7 V HN 0.487 nan 8.190 nan 0.000 0.471 8 I N 1.146 121.729 120.570 0.022 0.000 2.354 8 I HA 0.592 4.762 4.170 0.000 0.000 0.286 8 I C 0.330 176.519 176.117 0.120 0.000 1.007 8 I CA -0.397 60.887 61.300 -0.025 0.000 1.167 8 I CB 1.360 39.320 38.000 -0.067 0.000 1.320 8 I HN 0.120 nan 8.210 nan 0.000 0.458 9 A N 3.739 126.586 122.820 0.045 0.000 2.313 9 A HA 0.326 4.646 4.320 0.000 0.000 0.261 9 A C 1.396 179.113 177.584 0.221 0.000 1.090 9 A CA 0.030 52.133 52.037 0.111 0.000 0.807 9 A CB 0.251 19.273 19.000 0.036 0.000 1.055 9 A HN 0.839 nan 8.150 nan 0.000 0.492 10 T N -1.910 112.777 114.554 0.221 0.000 3.072 10 T HA 0.054 4.404 4.350 0.000 0.000 0.266 10 T C 0.518 175.343 174.700 0.208 0.000 1.127 10 T CA 1.456 63.722 62.100 0.278 0.000 1.107 10 T CB -0.137 68.821 68.868 0.150 0.000 0.910 10 T HN 0.626 nan 8.240 nan 0.000 0.513 11 Q N 0.501 120.394 119.800 0.155 0.000 2.290 11 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 11 Q C -1.342 174.750 176.000 0.154 0.000 1.016 11 Q CA -0.582 55.317 55.803 0.161 0.000 0.754 11 Q CB 1.341 30.147 28.738 0.114 0.000 1.247 11 Q HN 0.197 nan 8.270 nan 0.000 0.451 12 M N 1.791 121.549 119.600 0.264 0.000 2.644 12 M HA 0.570 5.050 4.480 0.000 0.000 0.304 12 M C -0.272 176.247 176.300 0.365 0.000 1.215 12 M CA -0.610 54.858 55.300 0.278 0.000 0.871 12 M CB 1.938 34.733 32.600 0.325 0.000 1.740 12 M HN 0.797 nan 8.290 nan 0.000 0.464 13 T N -0.829 113.874 114.554 0.248 0.000 2.940 13 T HA 0.902 5.252 4.350 0.000 0.000 0.288 13 T C -0.966 173.922 174.700 0.313 0.000 1.045 13 T CA -0.541 61.661 62.100 0.170 0.000 1.018 13 T CB 2.007 70.887 68.868 0.021 0.000 1.151 13 T HN 0.673 nan 8.240 nan 0.000 0.529 14 Y N -2.162 118.178 120.300 0.067 0.000 2.638 14 Y HA 0.773 5.323 4.550 0.000 0.000 0.335 14 Y C -1.398 174.439 175.900 -0.104 0.000 1.155 14 Y CA -1.431 56.658 58.100 -0.019 0.000 1.046 14 Y CB 1.442 39.872 38.460 -0.050 0.000 1.303 14 Y HN 0.678 nan 8.280 nan 0.000 0.460 15 K N 1.955 122.356 120.400 0.001 0.000 2.324 15 K HA 0.717 5.037 4.320 0.000 0.000 0.253 15 K C -1.637 174.878 176.600 -0.141 0.000 0.932 15 K CA -1.151 55.050 56.287 -0.144 0.000 0.799 15 K CB 3.016 35.393 32.500 -0.205 0.000 1.154 15 K HN 0.569 nan 8.250 nan 0.000 0.425 16 V N 3.201 123.017 119.914 -0.163 0.000 2.459 16 V HA 0.350 4.470 4.120 0.000 0.000 0.295 16 V C -1.195 174.717 176.094 -0.303 0.000 1.029 16 V CA -0.839 61.446 62.300 -0.026 0.000 0.874 16 V CB 0.790 32.746 31.823 0.222 0.000 0.985 16 V HN 0.629 nan 8.190 nan 0.000 0.438 17 Y N 4.635 124.963 120.300 0.045 0.000 2.447 17 Y HA 0.634 5.184 4.550 0.000 0.000 0.325 17 Y C 0.060 176.036 175.900 0.127 0.000 0.976 17 Y CA -0.371 57.775 58.100 0.077 0.000 1.280 17 Y CB 1.708 40.204 38.460 0.059 0.000 1.104 17 Y HN 0.599 nan 8.280 nan 0.000 0.486 18 M N 3.971 123.724 119.600 0.254 0.000 2.383 18 M HA 0.699 5.179 4.480 0.000 0.000 0.325 18 M C -0.877 175.474 176.300 0.087 0.000 1.092 18 M CA -0.253 55.169 55.300 0.204 0.000 0.961 18 M CB 1.190 33.948 32.600 0.265 0.000 1.672 18 M HN 0.610 nan 8.290 nan 0.000 0.438 19 S N 2.795 118.457 115.700 -0.064 0.000 2.588 19 S HA 1.062 5.532 4.470 0.000 0.000 0.275 19 S C -0.563 173.710 174.600 -0.545 0.000 1.130 19 S CA -0.177 57.779 58.200 -0.406 0.000 0.855 19 S CB 2.069 65.175 63.200 -0.156 0.000 1.116 19 S HN 1.213 nan 8.310 nan 0.000 0.472 20 G N 0.306 108.507 108.800 -1.000 0.000 2.323 20 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 20 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 20 G C -1.103 173.599 174.900 -0.329 0.000 1.278 20 G CA -0.032 44.794 45.100 -0.457 0.000 0.860 20 G HN 1.656 nan 8.290 nan 0.000 0.504 21 T N -2.452 112.214 114.554 0.186 0.000 2.893 21 T HA 0.707 5.057 4.350 0.000 0.000 0.293 21 T C -1.110 173.840 174.700 0.417 0.000 1.027 21 T CA -0.763 61.539 62.100 0.337 0.000 0.988 21 T CB 2.032 71.053 68.868 0.255 0.000 1.043 21 T HN 1.134 nan 8.240 nan 0.000 0.461 22 V N 3.121 123.229 119.914 0.323 0.000 2.407 22 V HA 0.421 4.541 4.120 0.000 0.000 0.291 22 V C -0.055 176.133 176.094 0.157 0.000 1.018 22 V CA -0.973 61.372 62.300 0.074 0.000 0.842 22 V CB 0.851 32.205 31.823 -0.782 0.000 0.996 22 V HN 1.055 nan 8.190 nan 0.000 0.426 23 N N 4.034 122.860 118.700 0.210 0.000 2.721 23 N HA -0.221 4.519 4.740 0.000 0.000 0.249 23 N C 1.202 176.828 175.510 0.193 0.000 1.072 23 N CA 1.870 55.036 53.050 0.194 0.000 0.710 23 N CB -1.045 37.554 38.487 0.185 0.000 0.993 23 N HN 1.499 nan 8.380 nan 0.000 0.547 24 G N -1.652 107.269 108.800 0.201 0.000 2.199 24 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 24 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 24 G C -0.111 174.942 174.900 0.256 0.000 0.982 24 G CA 0.552 45.768 45.100 0.194 0.000 0.632 24 G HN 0.870 nan 8.290 nan 0.000 0.529 25 H N -0.158 119.055 119.070 0.237 0.000 2.782 25 H HA 0.550 5.106 4.556 0.000 0.000 0.285 25 H C 0.014 175.585 175.328 0.405 0.000 1.093 25 H CA -0.733 55.499 56.048 0.306 0.000 1.410 25 H CB 0.071 30.036 29.762 0.338 0.000 1.439 25 H HN 0.275 nan 8.280 nan 0.000 0.469 26 Y N 6.987 127.238 120.300 -0.081 0.000 2.359 26 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 26 Y C -1.180 174.783 175.900 0.105 0.000 1.143 26 Y CA -0.522 57.579 58.100 0.002 0.000 1.318 26 Y CB 0.174 38.598 38.460 -0.060 0.000 1.234 26 Y HN 0.606 nan 8.280 nan 0.000 0.522 27 F N 1.897 121.480 119.950 -0.613 0.000 2.645 27 F HA 0.739 5.266 4.527 0.000 0.000 0.310 27 F C -1.714 173.779 175.800 -0.511 0.000 1.102 27 F CA -1.215 56.581 58.000 -0.340 0.000 0.952 27 F CB 1.562 40.605 39.000 0.073 0.000 1.326 27 F HN 0.412 nan 8.300 nan 0.000 0.456 28 E N 1.431 121.608 120.200 -0.038 0.000 2.272 28 E HA 0.680 5.030 4.350 0.000 0.000 0.269 28 E C -1.701 175.059 176.600 0.267 0.000 0.877 28 E CA -1.180 55.230 56.400 0.018 0.000 0.755 28 E CB 3.201 32.924 29.700 0.038 0.000 1.192 28 E HN 0.547 nan 8.360 nan 0.000 0.422 29 V N 2.404 122.493 119.914 0.292 0.000 2.656 29 V HA 0.331 4.451 4.120 0.000 0.000 0.307 29 V C -0.642 175.577 176.094 0.208 0.000 1.051 29 V CA -0.722 61.758 62.300 0.299 0.000 0.893 29 V CB 2.065 34.143 31.823 0.425 0.000 0.999 29 V HN 0.639 nan 8.190 nan 0.000 0.426 30 E N 1.880 122.163 120.200 0.139 0.000 2.212 30 E HA 0.728 5.078 4.350 0.000 0.000 0.268 30 E C -0.265 176.339 176.600 0.006 0.000 0.902 30 E CA -0.571 55.843 56.400 0.023 0.000 0.779 30 E CB 2.586 32.294 29.700 0.014 0.000 1.172 30 E HN 0.859 nan 8.360 nan 0.000 0.409 31 G N 1.699 110.459 108.800 -0.067 0.000 2.612 31 G HA2 0.404 4.364 3.960 0.000 0.000 0.298 31 G HA3 0.404 4.364 3.960 0.000 0.000 0.298 31 G C -1.250 173.577 174.900 -0.122 0.000 1.336 31 G CA -0.462 44.621 45.100 -0.027 0.000 0.953 31 G HN 0.393 nan 8.290 nan 0.000 0.482 32 D N 0.285 120.599 120.400 -0.144 0.000 2.505 32 D HA 0.511 5.151 4.640 0.000 0.000 0.250 32 D C 0.035 176.115 176.300 -0.367 0.000 1.164 32 D CA -0.057 53.806 54.000 -0.230 0.000 0.870 32 D CB 2.026 42.733 40.800 -0.155 0.000 1.160 32 D HN 0.584 nan 8.370 nan 0.000 0.549 33 G N 1.321 109.665 108.800 -0.761 0.000 2.511 33 G HA2 0.754 4.714 3.960 0.000 0.000 0.318 33 G HA3 0.754 4.714 3.960 0.000 0.000 0.318 33 G C -0.790 173.628 174.900 -0.803 0.000 1.210 33 G CA -0.692 43.712 45.100 -1.160 0.000 0.969 33 G HN 0.408 nan 8.290 nan 0.000 0.484 34 K N -1.034 119.082 120.400 -0.474 0.000 2.556 34 K HA 0.836 5.156 4.320 0.000 0.000 0.274 34 K C -0.541 176.020 176.600 -0.066 0.000 0.966 34 K CA -0.867 55.333 56.287 -0.145 0.000 0.865 34 K CB 2.116 34.576 32.500 -0.066 0.000 1.444 34 K HN 1.357 nan 8.250 nan 0.000 0.433 35 G N 0.893 109.784 108.800 0.152 0.000 2.342 35 G HA2 0.308 4.268 3.960 0.000 0.000 0.297 35 G HA3 0.308 4.268 3.960 0.000 0.000 0.297 35 G C -1.906 173.300 174.900 0.511 0.000 1.313 35 G CA -1.105 44.147 45.100 0.253 0.000 0.830 35 G HN 0.381 nan 8.290 nan 0.000 0.506 36 K N 1.822 122.487 120.400 0.441 0.000 2.414 36 K HA 0.311 4.631 4.320 0.000 0.000 0.251 36 K C -1.822 174.954 176.600 0.294 0.000 1.037 36 K CA -1.772 54.715 56.287 0.332 0.000 0.980 36 K CB 2.860 35.496 32.500 0.227 0.000 1.280 36 K HN 0.155 nan 8.250 nan 0.000 0.451 37 P HA -0.183 nan 4.420 nan 0.000 0.219 37 P C 0.444 177.583 177.300 -0.268 0.000 1.146 37 P CA 1.337 64.251 63.100 -0.311 0.000 0.808 37 P CB 0.065 31.293 31.700 -0.786 0.000 0.779 38 Y N -0.224 120.101 120.300 0.042 0.000 2.511 38 Y HA 0.059 4.609 4.550 0.000 0.000 0.279 38 Y C 2.146 178.086 175.900 0.067 0.000 1.157 38 Y CA 0.363 58.492 58.100 0.049 0.000 1.300 38 Y CB -0.202 38.278 38.460 0.033 0.000 1.052 38 Y HN -0.059 nan 8.280 nan 0.000 0.529 39 E N -0.857 119.459 120.200 0.194 0.000 2.473 39 E HA 0.178 4.528 4.350 0.000 0.000 0.204 39 E C 1.640 178.315 176.600 0.124 0.000 0.994 39 E CA 0.636 57.126 56.400 0.150 0.000 0.945 39 E CB 0.428 30.215 29.700 0.145 0.000 0.990 39 E HN 0.347 nan 8.360 nan 0.000 0.493 40 G N 2.269 111.151 108.800 0.137 0.000 2.198 40 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 40 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 40 G C -0.214 174.771 174.900 0.143 0.000 1.025 40 G CA 0.526 45.703 45.100 0.130 0.000 0.769 40 G HN 0.274 nan 8.290 nan 0.000 0.507 41 E N -0.008 120.300 120.200 0.180 0.000 2.187 41 E HA 0.606 4.956 4.350 0.000 0.000 0.268 41 E C 0.208 176.904 176.600 0.160 0.000 0.896 41 E CA -0.649 55.838 56.400 0.145 0.000 0.766 41 E CB 1.247 31.020 29.700 0.122 0.000 1.142 41 E HN 0.664 nan 8.360 nan 0.000 0.408 42 Q N 0.817 120.667 119.800 0.085 0.000 2.522 42 Q HA 0.626 4.966 4.340 0.000 0.000 0.285 42 Q C -1.329 174.685 176.000 0.023 0.000 0.982 42 Q CA -0.964 54.841 55.803 0.003 0.000 0.805 42 Q CB 2.355 30.993 28.738 -0.166 0.000 1.457 42 Q HN 0.398 nan 8.270 nan 0.000 0.394 43 T N -0.026 114.525 114.554 -0.006 0.000 2.903 43 T HA 0.685 5.035 4.350 0.000 0.000 0.299 43 T C -1.968 172.707 174.700 -0.042 0.000 1.093 43 T CA -0.526 61.578 62.100 0.007 0.000 1.002 43 T CB 2.089 70.956 68.868 -0.001 0.000 1.127 43 T HN 0.621 nan 8.240 nan 0.000 0.488 44 V N 3.726 123.643 119.914 0.005 0.000 2.932 44 V HA 0.680 4.800 4.120 0.000 0.000 0.307 44 V C -1.619 174.476 176.094 0.002 0.000 1.147 44 V CA -0.764 61.515 62.300 -0.034 0.000 0.951 44 V CB 2.246 34.132 31.823 0.106 0.000 1.031 44 V HN 0.952 nan 8.190 nan 0.000 0.426 45 K N 6.451 126.825 120.400 -0.042 0.000 2.307 45 K HA 0.641 4.961 4.320 0.000 0.000 0.263 45 K C -1.496 175.093 176.600 -0.018 0.000 0.973 45 K CA -0.710 55.557 56.287 -0.035 0.000 0.846 45 K CB 1.653 34.117 32.500 -0.060 0.000 1.100 45 K HN 0.354 nan 8.250 nan 0.000 0.438 46 L N 2.257 123.469 121.223 -0.019 0.000 2.325 46 L HA 0.497 4.837 4.340 0.000 0.000 0.278 46 L C 0.124 176.956 176.870 -0.065 0.000 1.023 46 L CA -0.447 54.400 54.840 0.012 0.000 0.811 46 L CB 1.516 43.646 42.059 0.120 0.000 1.249 46 L HN 0.611 nan 8.230 nan 0.000 0.431 47 T N 1.535 116.087 114.554 -0.002 0.000 2.812 47 T HA 0.441 4.791 4.350 0.000 0.000 0.282 47 T C -0.078 174.656 174.700 0.058 0.000 0.990 47 T CA -0.451 61.644 62.100 -0.009 0.000 0.960 47 T CB 2.075 70.945 68.868 0.002 0.000 0.948 47 T HN 0.197 nan 8.240 nan 0.000 0.438 48 V N 4.502 124.441 119.914 0.042 0.000 2.397 48 V HA 0.132 4.252 4.120 0.000 0.000 0.262 48 V C 1.758 177.914 176.094 0.103 0.000 1.047 48 V CA 0.165 62.533 62.300 0.114 0.000 1.003 48 V CB -0.036 31.838 31.823 0.085 0.000 1.037 48 V HN 1.176 nan 8.190 nan 0.000 0.480 49 T N 1.337 115.970 114.554 0.131 0.000 3.051 49 T HA 0.165 4.515 4.350 0.000 0.000 0.255 49 T C 0.548 175.320 174.700 0.120 0.000 1.085 49 T CA 0.191 62.358 62.100 0.113 0.000 1.109 49 T CB 0.411 69.352 68.868 0.122 0.000 0.921 49 T HN 0.485 nan 8.240 nan 0.000 0.488 50 K N -0.507 119.978 120.400 0.142 0.000 2.523 50 K HA 0.489 4.809 4.320 0.000 0.000 0.257 50 K C 0.292 176.994 176.600 0.170 0.000 0.932 50 K CA -0.095 56.280 56.287 0.147 0.000 0.812 50 K CB 1.420 34.021 32.500 0.168 0.000 1.326 50 K HN 0.170 nan 8.250 nan 0.000 0.433 51 G N 1.366 110.268 108.800 0.171 0.000 2.176 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 51 G C 0.278 175.356 174.900 0.298 0.000 0.979 51 G CA -0.012 45.214 45.100 0.210 0.000 0.641 51 G HN 0.871 nan 8.290 nan 0.000 0.530 52 G N 0.396 109.301 108.800 0.176 0.000 2.476 52 G HA2 0.674 4.634 3.960 0.000 0.000 0.286 52 G HA3 0.674 4.634 3.960 0.000 0.000 0.286 52 G C -1.174 173.771 174.900 0.075 0.000 1.177 52 G CA -0.346 44.813 45.100 0.099 0.000 0.870 52 G HN 0.332 nan 8.290 nan 0.000 0.528 53 P HA 0.214 nan 4.420 nan 0.000 0.275 53 P C -0.181 177.049 177.300 -0.116 0.000 1.227 53 P CA -0.324 62.755 63.100 -0.035 0.000 0.781 53 P CB 1.116 32.794 31.700 -0.037 0.000 0.906 54 L N 4.703 125.770 121.223 -0.261 0.000 2.410 54 L HA 0.147 4.487 4.340 0.000 0.000 0.273 54 L C -1.158 175.323 176.870 -0.647 0.000 1.152 54 L CA -1.475 52.985 54.840 -0.633 0.000 0.855 54 L CB 0.327 41.723 42.059 -1.105 0.000 1.129 54 L HN 0.303 nan 8.230 nan 0.000 0.463 55 P HA 0.055 nan 4.420 nan 0.000 0.255 55 P C -0.726 176.440 177.300 -0.224 0.000 1.357 55 P CA 0.278 63.171 63.100 -0.345 0.000 0.839 55 P CB -0.274 31.268 31.700 -0.263 0.000 1.356 56 F N -2.489 117.298 119.950 -0.273 0.000 2.650 56 F HA 0.806 5.333 4.527 0.000 0.000 0.320 56 F C -0.453 175.162 175.800 -0.309 0.000 1.091 56 F CA -2.474 55.338 58.000 -0.313 0.000 0.962 56 F CB 0.359 39.123 39.000 -0.395 0.000 1.363 56 F HN -0.219 nan 8.300 nan 0.000 0.482 57 A N 2.519 125.288 122.820 -0.085 0.000 2.548 57 A HA 0.006 4.326 4.320 0.000 0.000 0.247 57 A C 0.775 178.312 177.584 -0.079 0.000 1.067 57 A CA -0.143 51.793 52.037 -0.169 0.000 0.757 57 A CB -0.354 18.535 19.000 -0.185 0.000 0.996 57 A HN 1.090 nan 8.150 nan 0.000 0.504 58 W N 2.824 123.919 121.300 -0.342 0.000 2.374 58 W HA -0.166 4.494 4.660 0.000 0.000 0.288 58 W C 0.351 176.837 176.519 -0.056 0.000 1.218 58 W CA 1.856 59.065 57.345 -0.227 0.000 1.245 58 W CB -0.085 29.210 29.460 -0.274 0.000 1.126 58 W HN 0.842 nan 8.180 nan 0.000 0.545 59 D N 1.359 121.709 120.400 -0.084 0.000 2.203 59 D HA -0.253 4.387 4.640 0.000 0.000 0.199 59 D C 2.021 178.444 176.300 0.204 0.000 0.997 59 D CA 2.317 56.315 54.000 -0.004 0.000 0.863 59 D CB -0.651 40.028 40.800 -0.202 0.000 0.928 59 D HN 0.517 nan 8.370 nan 0.000 0.458 60 I N -2.419 118.203 120.570 0.087 0.000 2.614 60 I HA -0.113 4.057 4.170 0.000 0.000 0.258 60 I C 1.869 178.028 176.117 0.070 0.000 1.189 60 I CA 0.943 62.431 61.300 0.313 0.000 1.462 60 I CB -0.220 37.893 38.000 0.189 0.000 1.092 60 I HN -0.089 nan 8.210 nan 0.000 0.442 61 L N 1.025 121.998 121.223 -0.416 0.000 2.463 61 L HA 0.056 4.396 4.340 0.000 0.000 0.219 61 L C 2.816 179.383 176.870 -0.505 0.000 1.088 61 L CA 0.801 55.228 54.840 -0.689 0.000 0.849 61 L CB -0.329 41.001 42.059 -1.215 0.000 1.012 61 L HN 0.386 nan 8.230 nan 0.000 0.468 62 S N 0.959 116.405 115.700 -0.423 0.000 2.370 62 S HA -0.084 4.386 4.470 0.000 0.000 0.226 62 S C -0.702 173.958 174.600 0.100 0.000 1.033 62 S CA 0.940 59.128 58.200 -0.020 0.000 1.011 62 S CB -1.789 61.568 63.200 0.261 0.000 0.852 62 S HN 0.242 nan 8.310 nan 0.000 0.457 63 P HA 0.150 nan 4.420 nan 0.000 0.245 63 P C 0.697 178.056 177.300 0.097 0.000 1.212 63 P CA 0.467 63.588 63.100 0.035 0.000 0.774 63 P CB -0.010 31.676 31.700 -0.023 0.000 0.999 64 Q N -1.731 118.172 119.800 0.172 0.000 2.384 64 Q HA 0.088 4.428 4.340 0.000 0.000 0.207 64 Q C 0.809 177.004 176.000 0.324 0.000 0.904 64 Q CA 0.291 56.299 55.803 0.342 0.000 0.933 64 Q CB -0.754 28.202 28.738 0.362 0.000 1.077 64 Q HN 0.258 nan 8.270 nan 0.000 0.522 70 I N 1.485 122.054 120.570 -0.002 0.000 2.361 70 I HA 0.032 4.202 4.170 0.000 0.000 0.251 70 I C -0.940 175.139 176.117 -0.063 0.000 1.133 70 I CA 0.609 61.896 61.300 -0.021 0.000 1.413 70 I CB -2.603 35.365 38.000 -0.053 0.000 1.073 70 I HN 0.348 nan 8.210 nan 0.000 0.424 71 P HA -0.158 nan 4.420 nan 0.000 0.221 71 P C 0.808 177.881 177.300 -0.378 0.000 1.145 71 P CA 1.189 64.085 63.100 -0.340 0.000 0.795 71 P CB -0.257 30.944 31.700 -0.832 0.000 0.775 72 F N -0.456 119.412 119.950 -0.136 0.000 2.871 72 F HA 0.196 4.723 4.527 0.000 0.000 0.317 72 F C 0.569 176.353 175.800 -0.027 0.000 1.193 72 F CA 0.021 57.990 58.000 -0.051 0.000 1.311 72 F CB -0.810 38.202 39.000 0.019 0.000 1.380 72 F HN -0.311 nan 8.300 nan 0.000 0.557 73 T N 0.110 114.710 114.554 0.076 0.000 2.797 73 T HA 0.197 4.547 4.350 0.000 0.000 0.279 73 T C -0.182 174.583 174.700 0.108 0.000 0.991 73 T CA -0.934 61.219 62.100 0.088 0.000 0.979 73 T CB 1.659 70.598 68.868 0.119 0.000 0.943 73 T HN 0.138 nan 8.240 nan 0.000 0.444 74 K N 3.210 123.640 120.400 0.050 0.000 2.315 74 K HA 0.187 4.507 4.320 0.000 0.000 0.291 74 K C -1.249 175.343 176.600 -0.013 0.000 1.074 74 K CA -0.196 56.125 56.287 0.057 0.000 0.936 74 K CB 0.125 32.650 32.500 0.041 0.000 1.049 74 K HN 0.540 nan 8.250 nan 0.000 0.471 75 Y N 4.886 125.185 120.300 -0.002 0.000 2.330 75 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 75 Y C -1.771 174.131 175.900 0.003 0.000 1.036 75 Y CA -2.184 55.902 58.100 -0.023 0.000 1.125 75 Y CB 1.183 39.608 38.460 -0.058 0.000 1.194 75 Y HN 0.637 nan 8.280 nan 0.000 0.469 76 P HA 0.077 nan 4.420 nan 0.000 0.269 76 P C 0.261 177.616 177.300 0.091 0.000 1.215 76 P CA -0.104 63.035 63.100 0.065 0.000 0.780 76 P CB 0.845 32.558 31.700 0.022 0.000 0.898 77 E N 0.810 121.049 120.200 0.064 0.000 2.204 77 E HA -0.181 4.169 4.350 0.000 0.000 0.195 77 E C 0.802 177.426 176.600 0.041 0.000 0.990 77 E CA 1.221 57.653 56.400 0.053 0.000 0.821 77 E CB -0.101 29.620 29.700 0.034 0.000 0.750 77 E HN 0.598 nan 8.360 nan 0.000 0.477 78 D N 0.053 120.476 120.400 0.038 0.000 2.340 78 D HA -0.017 4.623 4.640 0.000 0.000 0.220 78 D C 0.405 176.724 176.300 0.031 0.000 1.039 78 D CA 0.163 54.182 54.000 0.031 0.000 0.866 78 D CB -0.035 40.782 40.800 0.028 0.000 0.913 78 D HN 0.119 nan 8.370 nan 0.000 0.523 79 I N 1.058 121.653 120.570 0.042 0.000 2.382 79 I HA 0.271 4.441 4.170 0.000 0.000 0.286 79 I C -2.466 173.663 176.117 0.021 0.000 1.002 79 I CA -2.513 58.804 61.300 0.027 0.000 1.135 79 I CB 1.979 39.981 38.000 0.005 0.000 1.288 79 I HN -0.395 nan 8.210 nan 0.000 0.448 80 P HA -0.056 nan 4.420 nan 0.000 0.264 80 P C -0.645 176.477 177.300 -0.296 0.000 1.193 80 P CA 0.037 63.075 63.100 -0.103 0.000 0.763 80 P CB 0.441 32.110 31.700 -0.051 0.000 0.810 81 D N 2.768 122.924 120.400 -0.407 0.000 2.468 81 D HA 0.007 4.647 4.640 0.000 0.000 0.218 81 D C 0.862 176.886 176.300 -0.461 0.000 1.155 81 D CA -0.393 53.133 54.000 -0.791 0.000 0.924 81 D CB -0.111 40.324 40.800 -0.608 0.000 1.029 81 D HN 0.336 nan 8.370 nan 0.000 0.515 82 Y N 3.353 123.342 120.300 -0.518 0.000 2.081 82 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 82 Y C 1.823 177.502 175.900 -0.367 0.000 1.163 82 Y CA 1.831 59.726 58.100 -0.342 0.000 1.135 82 Y CB -0.078 38.212 38.460 -0.282 0.000 0.970 82 Y HN 0.256 nan 8.280 nan 0.000 0.498 83 V N 0.584 120.289 119.914 -0.348 0.000 2.307 83 V HA -0.291 3.829 4.120 0.000 0.000 0.245 83 V C 2.282 178.201 176.094 -0.293 0.000 1.045 83 V CA 2.295 64.260 62.300 -0.559 0.000 1.024 83 V CB -0.528 30.848 31.823 -0.744 0.000 0.651 83 V HN 0.356 nan 8.190 nan 0.000 0.449 84 K N -0.471 119.809 120.400 -0.200 0.000 2.097 84 K HA -0.198 4.122 4.320 0.000 0.000 0.206 84 K C 2.227 178.856 176.600 0.049 0.000 1.049 84 K CA 1.388 57.672 56.287 -0.005 0.000 0.933 84 K CB -0.177 32.250 32.500 -0.122 0.000 0.717 84 K HN 0.538 nan 8.250 nan 0.000 0.442 85 Q N 0.219 119.950 119.800 -0.114 0.000 2.226 85 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 85 Q C 2.131 178.052 176.000 -0.132 0.000 0.975 85 Q CA 1.639 57.372 55.803 -0.117 0.000 0.866 85 Q CB -0.045 28.577 28.738 -0.193 0.000 0.915 85 Q HN 0.335 nan 8.270 nan 0.000 0.440 86 S N -0.270 115.283 115.700 -0.245 0.000 2.447 86 S HA -0.084 4.386 4.470 0.000 0.000 0.233 86 S C 0.510 174.958 174.600 -0.254 0.000 1.006 86 S CA 0.185 58.192 58.200 -0.321 0.000 0.957 86 S CB -0.252 62.674 63.200 -0.456 0.000 0.773 86 S HN 0.115 nan 8.310 nan 0.000 0.507 87 F N 2.637 122.606 119.950 0.032 0.000 2.380 87 F HA 0.382 4.909 4.527 0.000 0.000 0.325 87 F C -1.009 174.819 175.800 0.046 0.000 1.136 87 F CA -2.200 55.855 58.000 0.093 0.000 1.171 87 F CB 0.492 39.592 39.000 0.166 0.000 1.230 87 F HN -0.061 nan 8.300 nan 0.000 0.554 88 P HA -0.057 nan 4.420 nan 0.000 0.233 88 P C 0.674 178.113 177.300 0.232 0.000 1.167 88 P CA 0.957 64.242 63.100 0.308 0.000 0.770 88 P CB 0.215 32.016 31.700 0.169 0.000 0.837 89 E N 0.392 120.643 120.200 0.086 0.000 2.085 89 E HA 0.099 4.449 4.350 0.000 0.000 0.194 89 E C 1.374 177.945 176.600 -0.049 0.000 0.994 89 E CA 1.549 57.958 56.400 0.015 0.000 0.801 89 E CB -0.729 28.956 29.700 -0.025 0.000 0.743 89 E HN 0.344 nan 8.360 nan 0.000 0.453 90 G N -0.820 107.805 108.800 -0.292 0.000 2.610 90 G HA2 0.016 3.976 3.960 0.000 0.000 0.304 90 G HA3 0.016 3.976 3.960 0.000 0.000 0.304 90 G C -0.690 174.053 174.900 -0.262 0.000 1.309 90 G CA -0.533 44.219 45.100 -0.580 0.000 0.906 90 G HN 0.391 nan 8.290 nan 0.000 0.521 91 F N -1.709 118.034 119.950 -0.345 0.000 2.711 91 F HA 0.917 5.444 4.527 0.000 0.000 0.313 91 F C -0.014 175.792 175.800 0.011 0.000 1.141 91 F CA -0.283 57.642 58.000 -0.124 0.000 0.941 91 F CB 1.378 40.331 39.000 -0.078 0.000 1.349 91 F HN 1.359 nan 8.300 nan 0.000 0.464 92 T N -0.740 113.774 114.554 -0.066 0.000 2.924 92 T HA 0.739 5.089 4.350 0.000 0.000 0.291 92 T C -1.378 173.361 174.700 0.065 0.000 1.045 92 T CA -0.600 61.368 62.100 -0.220 0.000 1.015 92 T CB 2.059 70.848 68.868 -0.131 0.000 1.103 92 T HN 1.201 nan 8.240 nan 0.000 0.496 93 W N 0.205 121.430 121.300 -0.124 0.000 2.936 93 W HA 0.760 5.420 4.660 0.000 0.000 0.338 93 W C -1.474 174.944 176.519 -0.170 0.000 1.121 93 W CA -0.998 56.281 57.345 -0.110 0.000 1.209 93 W CB 1.023 30.433 29.460 -0.084 0.000 1.420 93 W HN 0.725 nan 8.180 nan 0.000 0.516 94 E N 2.377 122.652 120.200 0.123 0.000 2.199 94 E HA 0.441 4.791 4.350 0.000 0.000 0.265 94 E C -1.049 175.575 176.600 0.039 0.000 0.882 94 E CA -0.952 55.464 56.400 0.026 0.000 0.759 94 E CB 3.262 32.927 29.700 -0.059 0.000 1.148 94 E HN 0.372 nan 8.360 nan 0.000 0.412 95 R N 3.608 124.141 120.500 0.056 0.000 2.621 95 R HA 0.511 4.851 4.340 0.000 0.000 0.292 95 R C -1.303 174.895 176.300 -0.169 0.000 0.969 95 R CA -0.538 55.516 56.100 -0.078 0.000 0.887 95 R CB 0.973 31.250 30.300 -0.039 0.000 1.180 95 R HN 0.511 nan 8.270 nan 0.000 0.450 96 I N 4.945 125.383 120.570 -0.218 0.000 2.377 96 I HA 0.350 4.520 4.170 0.000 0.000 0.293 96 I C -0.250 175.685 176.117 -0.305 0.000 0.987 96 I CA -0.639 60.531 61.300 -0.217 0.000 1.185 96 I CB 1.961 39.868 38.000 -0.155 0.000 1.341 96 I HN 0.477 nan 8.210 nan 0.000 0.455 97 M N 6.045 125.464 119.600 -0.303 0.000 2.125 97 M HA 0.379 4.859 4.480 0.000 0.000 0.321 97 M C -0.875 175.278 176.300 -0.246 0.000 0.983 97 M CA -0.396 54.682 55.300 -0.370 0.000 0.934 97 M CB 1.292 33.646 32.600 -0.410 0.000 1.542 97 M HN 0.410 nan 8.290 nan 0.000 0.424 98 N N 3.707 122.263 118.700 -0.240 0.000 2.558 98 N HA 0.394 5.134 4.740 0.000 0.000 0.242 98 N C -1.404 174.006 175.510 -0.167 0.000 0.979 98 N CA -0.114 52.859 53.050 -0.128 0.000 0.931 98 N CB 0.970 39.420 38.487 -0.061 0.000 1.122 98 N HN 0.418 nan 8.380 nan 0.000 0.508 99 F N 0.901 120.841 119.950 -0.016 0.000 2.382 99 F HA 0.116 4.643 4.527 0.000 0.000 0.331 99 F C 2.151 177.938 175.800 -0.022 0.000 1.121 99 F CA -0.600 57.365 58.000 -0.058 0.000 1.183 99 F CB 1.096 40.083 39.000 -0.022 0.000 1.207 99 F HN 0.460 nan 8.300 nan 0.000 0.555 100 E N -0.124 120.164 120.200 0.147 0.000 2.338 100 E HA -0.183 4.167 4.350 0.000 0.000 0.197 100 E C 0.501 177.217 176.600 0.194 0.000 1.007 100 E CA 1.275 57.762 56.400 0.146 0.000 0.849 100 E CB -0.392 29.383 29.700 0.125 0.000 0.774 100 E HN 0.684 nan 8.360 nan 0.000 0.506 101 D N -0.208 120.370 120.400 0.297 0.000 2.325 101 D HA 0.121 4.761 4.640 0.000 0.000 0.225 101 D C 1.241 177.618 176.300 0.128 0.000 1.096 101 D CA 0.394 54.527 54.000 0.221 0.000 0.844 101 D CB 0.511 41.466 40.800 0.257 0.000 0.925 101 D HN 0.338 nan 8.370 nan 0.000 0.513 102 G N -0.675 108.190 108.800 0.109 0.000 2.213 102 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 102 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 102 G C 0.508 175.394 174.900 -0.023 0.000 0.992 102 G CA -0.047 45.076 45.100 0.039 0.000 0.632 102 G HN 0.800 nan 8.290 nan 0.000 0.511 103 A N 0.017 122.798 122.820 -0.064 0.000 2.477 103 A HA 0.663 4.983 4.320 0.000 0.000 0.246 103 A C 0.257 177.778 177.584 -0.106 0.000 1.078 103 A CA 0.674 52.498 52.037 -0.355 0.000 0.770 103 A CB 0.938 19.313 19.000 -1.041 0.000 1.011 103 A HN 1.224 nan 8.150 nan 0.000 0.494 104 V N 1.825 121.624 119.914 -0.191 0.000 2.656 104 V HA 0.431 4.551 4.120 0.000 0.000 0.307 104 V C -0.369 175.680 176.094 -0.075 0.000 1.051 104 V CA -0.572 61.689 62.300 -0.064 0.000 0.893 104 V CB 1.535 33.314 31.823 -0.073 0.000 0.999 104 V HN 1.059 nan 8.190 nan 0.000 0.426 105 C N 2.678 121.953 119.300 -0.042 0.000 2.507 105 C HA 0.850 5.310 4.460 0.000 0.000 0.319 105 C C 0.338 175.173 174.990 -0.258 0.000 1.208 105 C CA -0.675 58.235 59.018 -0.180 0.000 1.619 105 C CB 1.647 29.288 27.740 -0.164 0.000 2.230 105 C HN 0.967 nan 8.230 nan 0.000 0.492 106 T N -0.203 114.158 114.554 -0.323 0.000 2.812 106 T HA 0.753 5.103 4.350 0.000 0.000 0.282 106 T C -0.921 173.597 174.700 -0.303 0.000 0.990 106 T CA -0.482 61.465 62.100 -0.255 0.000 0.960 106 T CB 1.044 69.810 68.868 -0.170 0.000 0.948 106 T HN 0.481 nan 8.240 nan 0.000 0.438 107 V N 2.759 122.551 119.914 -0.203 0.000 2.531 107 V HA 0.782 4.902 4.120 0.000 0.000 0.301 107 V C -0.031 175.972 176.094 -0.153 0.000 1.034 107 V CA -0.928 61.297 62.300 -0.125 0.000 0.865 107 V CB 1.744 33.616 31.823 0.082 0.000 0.995 107 V HN 1.183 nan 8.190 nan 0.000 0.424 108 S N 3.030 118.582 115.700 -0.246 0.000 2.500 108 S HA 0.737 5.207 4.470 0.000 0.000 0.301 108 S C -0.860 173.399 174.600 -0.568 0.000 1.092 108 S CA -0.772 57.209 58.200 -0.365 0.000 1.030 108 S CB 1.728 64.797 63.200 -0.219 0.000 1.031 108 S HN 0.877 nan 8.310 nan 0.000 0.483 109 N N 1.104 119.260 118.700 -0.907 0.000 2.272 109 N HA 0.410 5.150 4.740 0.000 0.000 0.305 109 N C -2.051 173.102 175.510 -0.595 0.000 1.103 109 N CA -0.534 51.943 53.050 -0.954 0.000 0.791 109 N CB 2.027 39.325 38.487 -1.981 0.000 1.356 109 N HN 0.741 nan 8.380 nan 0.000 0.486 110 D N 1.728 121.940 120.400 -0.313 0.000 2.492 110 D HA 0.292 4.932 4.640 0.000 0.000 0.248 110 D C -1.255 175.010 176.300 -0.058 0.000 1.101 110 D CA -0.321 53.567 54.000 -0.187 0.000 0.840 110 D CB 1.448 42.221 40.800 -0.044 0.000 1.209 110 D HN 0.465 nan 8.370 nan 0.000 0.524 111 S N 1.701 117.306 115.700 -0.159 0.000 2.456 111 S HA 0.505 4.975 4.470 0.000 0.000 0.316 111 S C -0.264 174.541 174.600 0.342 0.000 1.089 111 S CA -0.725 57.578 58.200 0.171 0.000 1.101 111 S CB 1.428 64.642 63.200 0.023 0.000 0.995 111 S HN 0.533 nan 8.310 nan 0.000 0.468 112 S N 2.698 118.688 115.700 0.484 0.000 2.634 112 S HA 0.799 5.269 4.470 0.000 0.000 0.296 112 S C -0.690 174.255 174.600 0.576 0.000 1.104 112 S CA -0.846 57.648 58.200 0.491 0.000 0.920 112 S CB 1.317 64.693 63.200 0.294 0.000 1.111 112 S HN 0.677 nan 8.310 nan 0.000 0.493 113 I N 0.448 121.292 120.570 0.458 0.000 2.569 113 I HA 0.476 4.646 4.170 0.000 0.000 0.296 113 I C -1.196 174.958 176.117 0.062 0.000 1.028 113 I CA -0.651 60.736 61.300 0.144 0.000 1.082 113 I CB 1.922 39.914 38.000 -0.013 0.000 1.264 113 I HN 0.800 nan 8.210 nan 0.000 0.429 114 Q N 5.168 124.943 119.800 -0.042 0.000 2.786 114 Q HA 0.359 4.699 4.340 0.000 0.000 0.240 114 Q C 0.237 176.197 176.000 -0.067 0.000 0.928 114 Q CA 0.263 56.056 55.803 -0.017 0.000 0.721 114 Q CB 1.597 30.348 28.738 0.022 0.000 1.318 114 Q HN 1.052 nan 8.270 nan 0.000 0.474 115 G N 3.275 112.033 108.800 -0.070 0.000 2.677 115 G HA2 -0.427 3.533 3.960 0.000 0.000 0.321 115 G HA3 -0.427 3.533 3.960 0.000 0.000 0.321 115 G C 0.507 175.318 174.900 -0.148 0.000 1.181 115 G CA 0.616 45.668 45.100 -0.081 0.000 0.965 115 G HN 0.623 nan 8.290 nan 0.000 0.548 116 N N 0.471 119.094 118.700 -0.128 0.000 2.235 116 N HA 0.240 4.980 4.740 0.000 0.000 0.209 116 N C -0.415 174.988 175.510 -0.179 0.000 1.122 116 N CA 0.560 53.523 53.050 -0.145 0.000 0.845 116 N CB 0.090 38.539 38.487 -0.063 0.000 1.004 116 N HN 0.608 nan 8.380 nan 0.000 0.499 117 C N 0.950 120.121 119.300 -0.215 0.000 2.431 117 C HA 0.539 4.999 4.460 0.000 0.000 0.321 117 C C -0.709 174.152 174.990 -0.216 0.000 1.202 117 C CA -0.850 58.082 59.018 -0.143 0.000 1.398 117 C CB -0.551 27.166 27.740 -0.038 0.000 2.047 117 C HN 0.113 nan 8.230 nan 0.000 0.465 118 F N 3.300 123.257 119.950 0.011 0.000 2.389 118 F HA 0.490 5.017 4.527 0.000 0.000 0.337 118 F C 1.098 176.783 175.800 -0.192 0.000 1.112 118 F CA 0.213 58.158 58.000 -0.091 0.000 1.192 118 F CB 1.348 40.253 39.000 -0.159 0.000 1.185 118 F HN 0.444 nan 8.300 nan 0.000 0.552 119 T N 2.689 117.276 114.554 0.056 0.000 2.812 119 T HA 0.431 4.781 4.350 0.000 0.000 0.282 119 T C -1.430 173.267 174.700 -0.005 0.000 0.990 119 T CA -0.529 61.551 62.100 -0.033 0.000 0.960 119 T CB 0.387 69.321 68.868 0.109 0.000 0.948 119 T HN 0.137 nan 8.240 nan 0.000 0.438 120 Y N 1.912 122.262 120.300 0.083 0.000 2.328 120 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 120 Y C 0.367 176.217 175.900 -0.084 0.000 0.966 120 Y CA -1.387 56.728 58.100 0.024 0.000 1.136 120 Y CB 0.580 39.084 38.460 0.073 0.000 1.170 120 Y HN 0.660 nan 8.280 nan 0.000 0.470 121 H N 1.509 120.714 119.070 0.225 0.000 2.504 121 H HA 0.673 5.229 4.556 0.000 0.000 0.322 121 H C -0.942 174.391 175.328 0.009 0.000 1.055 121 H CA -0.685 55.452 56.048 0.148 0.000 1.231 121 H CB 1.231 31.043 29.762 0.084 0.000 1.417 121 H HN 0.402 nan 8.280 nan 0.000 0.472 122 V N 4.622 124.619 119.914 0.138 0.000 2.487 122 V HA 0.307 4.427 4.120 0.000 0.000 0.298 122 V C -0.432 175.695 176.094 0.054 0.000 1.028 122 V CA -1.001 61.308 62.300 0.015 0.000 0.860 122 V CB 1.689 33.556 31.823 0.073 0.000 0.991 122 V HN 0.651 nan 8.190 nan 0.000 0.427 123 K N 4.246 124.643 120.400 -0.005 0.000 2.307 123 K HA 0.529 4.849 4.320 0.000 0.000 0.263 123 K C -1.284 175.361 176.600 0.075 0.000 0.973 123 K CA -0.350 55.950 56.287 0.023 0.000 0.846 123 K CB 2.492 34.979 32.500 -0.021 0.000 1.100 123 K HN 0.583 nan 8.250 nan 0.000 0.438 124 F N 1.245 121.181 119.950 -0.023 0.000 2.482 124 F HA 0.289 4.816 4.527 0.000 0.000 0.331 124 F C -0.232 175.603 175.800 0.058 0.000 1.115 124 F CA -0.440 57.595 58.000 0.059 0.000 0.955 124 F CB 1.746 40.877 39.000 0.218 0.000 1.136 124 F HN 0.350 nan 8.300 nan 0.000 0.452 125 S N 4.369 119.853 115.700 -0.359 0.000 2.746 125 S HA 0.695 5.165 4.470 0.000 0.000 0.273 125 S C -0.612 173.833 174.600 -0.258 0.000 1.172 125 S CA -0.303 57.806 58.200 -0.151 0.000 1.116 125 S CB 0.330 63.473 63.200 -0.096 0.000 1.057 125 S HN 1.071 nan 8.310 nan 0.000 0.483 126 G N 3.631 112.448 108.800 0.028 0.000 2.461 126 G HA2 0.736 4.696 3.960 0.000 0.000 0.323 126 G HA3 0.736 4.696 3.960 0.000 0.000 0.323 126 G C -1.157 173.895 174.900 0.255 0.000 1.229 126 G CA -0.719 44.506 45.100 0.209 0.000 0.941 126 G HN 0.956 nan 8.290 nan 0.000 0.477 127 L N -0.819 120.449 121.223 0.076 0.000 2.630 127 L HA 0.740 5.080 4.340 0.000 0.000 0.258 127 L C 0.056 176.817 176.870 -0.181 0.000 1.072 127 L CA -1.298 53.566 54.840 0.039 0.000 0.885 127 L CB 1.184 43.264 42.059 0.036 0.000 1.502 127 L HN 0.382 nan 8.230 nan 0.000 0.406 128 N N -1.138 117.519 118.700 -0.072 0.000 2.741 128 N HA -0.214 4.526 4.740 0.000 0.000 0.250 128 N C -0.949 174.459 175.510 -0.170 0.000 1.115 128 N CA 0.979 53.968 53.050 -0.102 0.000 0.724 128 N CB -1.646 36.776 38.487 -0.109 0.000 1.090 128 N HN 0.601 nan 8.380 nan 0.000 0.558 129 F N 1.097 121.039 119.950 -0.014 0.000 2.472 129 F HA 0.263 4.790 4.527 0.000 0.000 0.364 129 F C -1.378 174.404 175.800 -0.031 0.000 1.090 129 F CA -1.760 56.212 58.000 -0.048 0.000 1.188 129 F CB 0.353 39.293 39.000 -0.100 0.000 1.105 129 F HN -0.128 nan 8.300 nan 0.000 0.536 130 P HA 0.007 nan 4.420 nan 0.000 0.268 130 P C -1.822 175.511 177.300 0.055 0.000 1.204 130 P CA -1.002 62.137 63.100 0.065 0.000 0.768 130 P CB 0.302 32.025 31.700 0.037 0.000 0.842 131 P HA -0.186 nan 4.420 nan 0.000 0.218 131 P C 0.430 177.729 177.300 -0.001 0.000 1.148 131 P CA 1.632 64.747 63.100 0.026 0.000 0.822 131 P CB 0.061 31.777 31.700 0.026 0.000 0.784 132 N N -0.430 118.266 118.700 -0.008 0.000 2.314 132 N HA 0.089 4.829 4.740 0.000 0.000 0.200 132 N C 1.172 176.651 175.510 -0.052 0.000 1.135 132 N CA 0.239 53.273 53.050 -0.027 0.000 0.835 132 N CB 0.047 38.523 38.487 -0.018 0.000 0.989 132 N HN 0.142 nan 8.380 nan 0.000 0.478 133 G N 1.328 110.093 108.800 -0.059 0.000 2.616 133 G HA2 0.229 4.189 3.960 0.000 0.000 0.268 133 G HA3 0.229 4.189 3.960 0.000 0.000 0.268 133 G C -1.455 173.328 174.900 -0.196 0.000 1.213 133 G CA -0.858 44.168 45.100 -0.123 0.000 0.926 133 G HN -0.050 nan 8.290 nan 0.000 0.523 134 P HA -0.058 nan 4.420 nan 0.000 0.218 134 P C 1.958 179.078 177.300 -0.300 0.000 1.149 134 P CA 0.356 63.240 63.100 -0.360 0.000 0.817 134 P CB 0.114 31.459 31.700 -0.591 0.000 0.785 135 V N -0.625 119.100 119.914 -0.315 0.000 2.283 135 V HA -0.196 3.924 4.120 0.000 0.000 0.243 135 V C 2.345 178.305 176.094 -0.223 0.000 1.039 135 V CA 1.704 63.828 62.300 -0.293 0.000 1.016 135 V CB -1.090 30.445 31.823 -0.480 0.000 0.650 135 V HN 0.052 nan 8.190 nan 0.000 0.449 136 M N -0.554 118.945 119.600 -0.168 0.000 2.394 136 M HA -0.035 4.445 4.480 0.000 0.000 0.264 136 M C 1.850 178.095 176.300 -0.092 0.000 1.073 136 M CA 1.221 56.464 55.300 -0.095 0.000 1.111 136 M CB -0.960 31.616 32.600 -0.039 0.000 1.401 136 M HN 0.335 nan 8.290 nan 0.000 0.448 137 Q N 0.552 120.285 119.800 -0.111 0.000 2.319 137 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 137 Q C -0.070 175.861 176.000 -0.116 0.000 0.896 137 Q CA 0.031 55.774 55.803 -0.100 0.000 0.942 137 Q CB 0.198 28.881 28.738 -0.092 0.000 1.083 137 Q HN 0.459 nan 8.270 nan 0.000 0.510 138 K N 0.959 121.271 120.400 -0.148 0.000 3.257 138 K HA -0.164 4.156 4.320 0.000 0.000 0.270 138 K C 0.213 176.722 176.600 -0.152 0.000 0.984 138 K CA 0.302 56.486 56.287 -0.172 0.000 0.739 138 K CB -0.484 31.910 32.500 -0.177 0.000 1.351 138 K HN -0.002 nan 8.250 nan 0.000 0.463 139 K N -0.088 120.219 120.400 -0.155 0.000 2.373 139 K HA 0.029 4.349 4.320 0.000 0.000 0.202 139 K C 0.666 177.186 176.600 -0.134 0.000 1.025 139 K CA 0.434 56.642 56.287 -0.130 0.000 1.115 139 K CB 0.846 33.271 32.500 -0.126 0.000 0.858 139 K HN 0.539 nan 8.250 nan 0.000 0.525 140 T N -1.275 113.186 114.554 -0.156 0.000 2.922 140 T HA 0.318 4.668 4.350 0.000 0.000 0.285 140 T C 0.427 175.046 174.700 -0.135 0.000 1.005 140 T CA -0.518 61.493 62.100 -0.149 0.000 1.061 140 T CB 1.533 70.295 68.868 -0.176 0.000 1.007 140 T HN 0.034 nan 8.240 nan 0.000 0.502 141 Q N 0.962 120.693 119.800 -0.116 0.000 2.215 141 Q HA 0.460 4.800 4.340 0.000 0.000 0.337 141 Q C 0.409 176.381 176.000 -0.047 0.000 0.887 141 Q CA -0.572 55.190 55.803 -0.068 0.000 1.134 141 Q CB 0.864 29.575 28.738 -0.046 0.000 1.303 141 Q HN 1.309 nan 8.270 nan 0.000 0.421 142 G N 0.481 109.222 108.800 -0.097 0.000 2.690 142 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 142 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 142 G C -1.178 173.672 174.900 -0.082 0.000 1.277 142 G CA -1.130 43.944 45.100 -0.044 0.000 0.799 142 G HN 0.241 nan 8.290 nan 0.000 0.613 143 W N 0.982 122.338 121.300 0.093 0.000 2.251 143 W HA 0.540 5.200 4.660 0.000 0.000 0.329 143 W C 0.990 177.547 176.519 0.063 0.000 1.234 143 W CA -0.436 56.952 57.345 0.072 0.000 1.228 143 W CB 0.672 30.150 29.460 0.031 0.000 1.135 143 W HN 0.482 nan 8.180 nan 0.000 0.576 144 E N 3.457 123.847 120.200 0.318 0.000 2.383 144 E HA 0.085 4.435 4.350 0.000 0.000 0.264 144 E C -1.897 174.794 176.600 0.153 0.000 1.050 144 E CA -1.502 55.021 56.400 0.205 0.000 0.896 144 E CB -0.164 29.639 29.700 0.172 0.000 0.982 144 E HN 0.021 nan 8.360 nan 0.000 0.424 145 P HA -0.064 nan 4.420 nan 0.000 0.265 145 P C -0.384 176.922 177.300 0.011 0.000 1.187 145 P CA 0.304 63.433 63.100 0.047 0.000 0.766 145 P CB 0.527 32.250 31.700 0.038 0.000 0.820 146 S N 0.741 116.422 115.700 -0.032 0.000 2.751 146 S HA 0.731 5.201 4.470 0.000 0.000 0.310 146 S C -0.628 173.938 174.600 -0.057 0.000 1.128 146 S CA -0.802 57.358 58.200 -0.068 0.000 0.931 146 S CB 1.714 64.813 63.200 -0.169 0.000 1.177 146 S HN 0.339 nan 8.310 nan 0.000 0.530 147 S N 0.150 115.821 115.700 -0.048 0.000 2.737 147 S HA 0.322 4.792 4.470 0.000 0.000 0.269 147 S C -1.364 173.255 174.600 0.031 0.000 1.150 147 S CA -0.464 57.735 58.200 -0.000 0.000 1.077 147 S CB 0.624 63.821 63.200 -0.004 0.000 1.075 147 S HN 0.745 nan 8.310 nan 0.000 0.476 148 E N 3.311 123.513 120.200 0.004 0.000 2.167 148 E HA 0.240 4.590 4.350 0.000 0.000 0.284 148 E C -0.104 176.439 176.600 -0.094 0.000 1.016 148 E CA -0.710 55.653 56.400 -0.062 0.000 0.817 148 E CB 0.613 30.251 29.700 -0.104 0.000 1.080 148 E HN 0.432 nan 8.360 nan 0.000 0.397 149 R N 5.473 125.869 120.500 -0.174 0.000 2.267 149 R HA 0.255 4.595 4.340 0.000 0.000 0.319 149 R C -1.269 174.723 176.300 -0.513 0.000 1.067 149 R CA -0.192 55.605 56.100 -0.504 0.000 0.936 149 R CB -0.112 30.001 30.300 -0.311 0.000 1.006 149 R HN 0.568 nan 8.270 nan 0.000 0.452 150 L N 6.682 127.434 121.223 -0.786 0.000 2.362 150 L HA 0.589 4.929 4.340 0.000 0.000 0.275 150 L C -0.559 175.952 176.870 -0.599 0.000 0.998 150 L CA -0.888 53.550 54.840 -0.669 0.000 0.820 150 L CB 1.531 43.083 42.059 -0.845 0.000 1.270 150 L HN 0.589 nan 8.230 nan 0.000 0.415 151 F N 1.265 120.940 119.950 -0.458 0.000 2.662 151 F HA 0.929 5.456 4.527 0.000 0.000 0.312 151 F C -0.767 174.946 175.800 -0.145 0.000 1.113 151 F CA -1.193 56.655 58.000 -0.254 0.000 0.951 151 F CB 1.403 40.319 39.000 -0.139 0.000 1.344 151 F HN 0.414 nan 8.300 nan 0.000 0.462 152 A N 2.547 125.363 122.820 -0.007 0.000 2.309 152 A HA 0.817 5.137 4.320 0.000 0.000 0.298 152 A C -0.567 177.024 177.584 0.011 0.000 1.165 152 A CA -0.721 51.260 52.037 -0.093 0.000 0.821 152 A CB 0.783 19.797 19.000 0.025 0.000 1.102 152 A HN 0.949 nan 8.150 nan 0.000 0.500 153 R N 1.903 122.340 120.500 -0.105 0.000 2.515 153 R HA 0.469 4.809 4.340 0.000 0.000 0.278 153 R C 0.349 176.639 176.300 -0.017 0.000 1.107 153 R CA 0.350 56.457 56.100 0.011 0.000 0.945 153 R CB 1.164 31.513 30.300 0.081 0.000 1.219 153 R HN 1.963 nan 8.270 nan 0.000 0.434 154 G N 2.223 111.038 108.800 0.024 0.000 2.305 154 G HA2 -0.222 3.738 3.960 0.000 0.000 0.287 154 G HA3 -0.222 3.738 3.960 0.000 0.000 0.287 154 G C 0.825 175.744 174.900 0.031 0.000 1.036 154 G CA 0.799 45.913 45.100 0.024 0.000 0.887 154 G HN 1.645 nan 8.290 nan 0.000 0.505 155 G N -2.043 106.785 108.800 0.048 0.000 2.189 155 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 155 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 155 G C 0.394 175.388 174.900 0.156 0.000 0.975 155 G CA 1.261 46.422 45.100 0.101 0.000 0.644 155 G HN 1.090 nan 8.290 nan 0.000 0.537 156 M N -0.628 118.980 119.600 0.012 0.000 2.644 156 M HA 0.725 5.205 4.480 0.000 0.000 0.316 156 M C -0.377 175.670 176.300 -0.422 0.000 1.200 156 M CA -1.078 54.155 55.300 -0.110 0.000 0.944 156 M CB 2.013 34.561 32.600 -0.086 0.000 1.691 156 M HN 0.072 nan 8.290 nan 0.000 0.471 157 L N 2.437 123.240 121.223 -0.701 0.000 2.296 157 L HA 0.571 4.911 4.340 0.000 0.000 0.286 157 L C -1.418 175.240 176.870 -0.353 0.000 1.023 157 L CA -0.186 54.264 54.840 -0.651 0.000 0.812 157 L CB 0.913 42.424 42.059 -0.913 0.000 1.223 157 L HN 0.500 nan 8.230 nan 0.000 0.421 158 I N 4.622 124.856 120.570 -0.559 0.000 2.362 158 I HA 0.619 4.789 4.170 0.000 0.000 0.289 158 I C 0.510 176.397 176.117 -0.384 0.000 0.994 158 I CA -0.030 60.955 61.300 -0.525 0.000 1.158 158 I CB 1.728 39.250 38.000 -0.796 0.000 1.315 158 I HN 0.682 nan 8.210 nan 0.000 0.451 159 G N 5.129 113.824 108.800 -0.176 0.000 2.415 159 G HA2 0.530 4.490 3.960 0.000 0.000 0.327 159 G HA3 0.530 4.490 3.960 0.000 0.000 0.327 159 G C -0.835 173.985 174.900 -0.132 0.000 1.182 159 G CA -0.500 44.533 45.100 -0.112 0.000 0.924 159 G HN 0.486 nan 8.290 nan 0.000 0.470 160 N N 1.341 119.953 118.700 -0.147 0.000 2.296 160 N HA 0.340 5.080 4.740 0.000 0.000 0.294 160 N C -1.490 173.874 175.510 -0.244 0.000 1.033 160 N CA -0.618 52.318 53.050 -0.189 0.000 0.839 160 N CB 2.436 40.814 38.487 -0.182 0.000 1.395 160 N HN 0.466 nan 8.380 nan 0.000 0.479 161 N N 1.818 120.343 118.700 -0.292 0.000 2.371 161 N HA 0.338 5.078 4.740 0.000 0.000 0.291 161 N C -1.569 173.719 175.510 -0.370 0.000 1.053 161 N CA -0.396 52.477 53.050 -0.294 0.000 0.870 161 N CB 1.016 39.343 38.487 -0.267 0.000 1.503 161 N HN 0.315 nan 8.380 nan 0.000 0.485 162 F N 3.629 123.517 119.950 -0.103 0.000 2.423 162 F HA 0.344 4.871 4.527 0.000 0.000 0.356 162 F C 0.918 176.632 175.800 -0.144 0.000 1.170 162 F CA -0.434 57.508 58.000 -0.097 0.000 1.163 162 F CB 0.477 39.442 39.000 -0.057 0.000 1.318 162 F HN 0.142 nan 8.300 nan 0.000 0.569 163 M N 2.572 122.145 119.600 -0.046 0.000 2.368 163 M HA 0.710 5.190 4.480 0.000 0.000 0.311 163 M C -0.211 176.192 176.300 0.171 0.000 1.168 163 M CA -0.552 54.697 55.300 -0.086 0.000 1.044 163 M CB 1.748 34.012 32.600 -0.560 0.000 1.506 163 M HN 0.474 nan 8.290 nan 0.000 0.475 164 A N 2.346 125.361 122.820 0.326 0.000 2.488 164 A HA 0.703 5.023 4.320 0.000 0.000 0.295 164 A C -1.393 176.354 177.584 0.272 0.000 1.045 164 A CA -0.676 51.523 52.037 0.270 0.000 0.703 164 A CB 1.220 20.305 19.000 0.142 0.000 1.271 164 A HN 0.791 nan 8.150 nan 0.000 0.400 165 L N 2.416 123.667 121.223 0.047 0.000 2.292 165 L HA 0.369 4.709 4.340 0.000 0.000 0.284 165 L C 0.344 177.234 176.870 0.033 0.000 1.065 165 L CA -0.484 54.261 54.840 -0.157 0.000 0.806 165 L CB 1.485 43.356 42.059 -0.314 0.000 1.175 165 L HN 0.707 nan 8.230 nan 0.000 0.431 166 K N 3.898 124.281 120.400 -0.029 0.000 2.326 166 K HA 0.427 4.747 4.320 0.000 0.000 0.275 166 K C -0.828 175.703 176.600 -0.115 0.000 1.018 166 K CA -0.168 56.048 56.287 -0.118 0.000 0.962 166 K CB 0.781 33.229 32.500 -0.086 0.000 0.953 166 K HN 0.413 nan 8.250 nan 0.000 0.475 167 L N 1.932 123.068 121.223 -0.146 0.000 2.325 167 L HA 0.262 4.602 4.340 0.000 0.000 0.278 167 L C 0.378 177.192 176.870 -0.094 0.000 1.023 167 L CA -0.768 54.010 54.840 -0.102 0.000 0.811 167 L CB 1.617 43.629 42.059 -0.078 0.000 1.249 167 L HN 0.662 nan 8.230 nan 0.000 0.431 168 E N 1.496 121.649 120.200 -0.079 0.000 2.480 168 E HA 0.119 4.469 4.350 0.000 0.000 0.258 168 E C 0.946 177.513 176.600 -0.055 0.000 0.984 168 E CA 1.015 57.378 56.400 -0.060 0.000 0.930 168 E CB 0.413 30.079 29.700 -0.056 0.000 0.936 168 E HN 0.813 nan 8.360 nan 0.000 0.466 169 G N 2.703 111.477 108.800 -0.045 0.000 2.176 169 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 169 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 169 G C 0.531 175.406 174.900 -0.042 0.000 0.979 169 G CA -0.030 45.048 45.100 -0.037 0.000 0.641 169 G HN 1.461 nan 8.290 nan 0.000 0.530 170 G N -1.757 107.005 108.800 -0.063 0.000 2.619 170 G HA2 0.561 4.521 3.960 0.000 0.000 0.686 170 G HA3 0.561 4.521 3.960 0.000 0.000 0.686 170 G C 0.922 175.764 174.900 -0.097 0.000 1.256 170 G CA 0.927 45.979 45.100 -0.081 0.000 0.826 170 G HN 2.659 nan 8.290 nan 0.000 0.619 171 G N -0.605 108.111 108.800 -0.141 0.000 2.710 171 G HA2 0.425 4.385 3.960 0.000 0.000 0.668 171 G HA3 0.425 4.385 3.960 0.000 0.000 0.668 171 G C -0.621 174.107 174.900 -0.287 0.000 1.320 171 G CA 0.579 45.618 45.100 -0.102 0.000 0.860 171 G HN 2.070 nan 8.290 nan 0.000 0.538 172 H N -1.629 117.480 119.070 0.064 0.000 2.747 172 H HA 0.638 5.194 4.556 0.000 0.000 0.371 172 H C -1.074 174.357 175.328 0.172 0.000 1.161 172 H CA -0.441 55.662 56.048 0.093 0.000 1.167 172 H CB 1.946 31.750 29.762 0.070 0.000 1.732 172 H HN 0.743 nan 8.280 nan 0.000 0.544 173 Y N 2.752 123.144 120.300 0.154 0.000 2.345 173 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 173 Y C -1.591 174.435 175.900 0.209 0.000 0.959 173 Y CA -1.073 57.114 58.100 0.145 0.000 1.204 173 Y CB 0.377 38.889 38.460 0.086 0.000 1.135 173 Y HN 0.491 nan 8.280 nan 0.000 0.477 174 L N 6.128 127.333 121.223 -0.030 0.000 2.375 174 L HA 0.543 4.883 4.340 0.000 0.000 0.271 174 L C -0.368 176.425 176.870 -0.127 0.000 1.107 174 L CA -0.715 54.110 54.840 -0.025 0.000 0.806 174 L CB 1.234 43.315 42.059 0.037 0.000 1.146 174 L HN 0.747 nan 8.230 nan 0.000 0.447 175 C N 2.756 122.041 119.300 -0.024 0.000 2.551 175 C HA 0.300 4.760 4.460 0.000 0.000 0.332 175 C C -0.309 174.690 174.990 0.014 0.000 1.139 175 C CA -0.593 58.337 59.018 -0.145 0.000 1.328 175 C CB 1.451 29.019 27.740 -0.287 0.000 1.903 175 C HN 0.924 nan 8.230 nan 0.000 0.459 176 E N 3.916 124.119 120.200 0.005 0.000 2.200 176 E HA 0.484 4.834 4.350 0.000 0.000 0.283 176 E C -1.330 175.330 176.600 0.100 0.000 1.015 176 E CA -0.344 56.076 56.400 0.034 0.000 0.819 176 E CB 0.642 30.352 29.700 0.016 0.000 1.081 176 E HN 0.544 nan 8.360 nan 0.000 0.397 177 F N 3.495 123.279 119.950 -0.277 0.000 2.408 177 F HA 0.357 4.884 4.527 0.000 0.000 0.344 177 F C 0.436 176.077 175.800 -0.264 0.000 1.112 177 F CA -0.801 57.033 58.000 -0.276 0.000 1.096 177 F CB 1.376 40.196 39.000 -0.300 0.000 1.129 177 F HN 0.301 nan 8.300 nan 0.000 0.486 178 K N 2.505 122.831 120.400 -0.123 0.000 2.502 178 K HA 0.523 4.843 4.320 0.000 0.000 0.254 178 K C -1.398 175.076 176.600 -0.210 0.000 0.947 178 K CA -0.307 55.889 56.287 -0.152 0.000 0.834 178 K CB 1.117 33.536 32.500 -0.135 0.000 1.112 178 K HN 0.687 nan 8.250 nan 0.000 0.427 179 T N 2.394 116.795 114.554 -0.256 0.000 2.812 179 T HA 0.297 4.647 4.350 0.000 0.000 0.282 179 T C -0.744 173.629 174.700 -0.545 0.000 0.990 179 T CA -0.556 61.286 62.100 -0.431 0.000 0.960 179 T CB 1.655 70.161 68.868 -0.602 0.000 0.948 179 T HN 0.415 nan 8.240 nan 0.000 0.438 180 T N 3.488 117.758 114.554 -0.475 0.000 2.770 180 T HA 0.461 4.811 4.350 0.000 0.000 0.283 180 T C -0.957 173.533 174.700 -0.350 0.000 0.988 180 T CA -0.494 61.388 62.100 -0.364 0.000 0.957 180 T CB 0.191 68.947 68.868 -0.187 0.000 0.930 180 T HN 0.421 nan 8.240 nan 0.000 0.443 181 Y N 2.257 122.550 120.300 -0.012 0.000 2.335 181 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 181 Y C 0.720 176.744 175.900 0.206 0.000 0.987 181 Y CA -1.005 57.200 58.100 0.176 0.000 1.140 181 Y CB 1.051 39.553 38.460 0.070 0.000 1.173 181 Y HN 0.343 nan 8.280 nan 0.000 0.486 182 K N 2.863 123.542 120.400 0.464 0.000 2.507 182 K HA 0.683 5.003 4.320 0.000 0.000 0.253 182 K C -0.540 176.273 176.600 0.355 0.000 0.969 182 K CA -0.679 55.815 56.287 0.345 0.000 0.908 182 K CB 1.594 34.193 32.500 0.165 0.000 1.127 182 K HN 0.738 nan 8.250 nan 0.000 0.437 183 A N 2.556 125.558 122.820 0.304 0.000 2.407 183 A HA 0.097 4.417 4.320 0.000 0.000 0.248 183 A C 0.512 178.101 177.584 0.009 0.000 1.082 183 A CA -0.132 51.910 52.037 0.009 0.000 0.785 183 A CB 0.286 19.048 19.000 -0.397 0.000 1.020 183 A HN 0.784 nan 8.150 nan 0.000 0.489 184 K N 0.286 120.666 120.400 -0.033 0.000 2.444 184 K HA 0.033 4.353 4.320 0.000 0.000 0.193 184 K C 0.010 176.588 176.600 -0.037 0.000 1.024 184 K CA 0.779 57.051 56.287 -0.026 0.000 1.077 184 K CB -0.110 32.372 32.500 -0.031 0.000 0.833 184 K HN 0.758 nan 8.250 nan 0.000 0.517 185 K N 0.239 120.600 120.400 -0.065 0.000 2.532 185 K HA 0.373 4.693 4.320 0.000 0.000 0.265 185 K C -3.112 173.441 176.600 -0.078 0.000 0.948 185 K CA -2.047 54.205 56.287 -0.058 0.000 0.842 185 K CB 1.279 33.745 32.500 -0.058 0.000 1.392 185 K HN -0.317 nan 8.250 nan 0.000 0.436 186 P HA -0.001 nan 4.420 nan 0.000 0.268 186 P C -0.330 176.921 177.300 -0.081 0.000 1.204 186 P CA -0.370 62.703 63.100 -0.045 0.000 0.768 186 P CB 0.871 32.561 31.700 -0.017 0.000 0.842 187 V N -0.117 119.735 119.914 -0.104 0.000 3.158 187 V HA 0.534 4.654 4.120 0.000 0.000 0.311 187 V C -0.119 175.943 176.094 -0.053 0.000 1.181 187 V CA -1.485 60.737 62.300 -0.131 0.000 1.054 187 V CB 1.890 33.534 31.823 -0.298 0.000 1.085 187 V HN 0.395 nan 8.190 nan 0.000 0.446 188 K N 2.207 122.579 120.400 -0.047 0.000 2.383 188 K HA 0.327 4.647 4.320 0.000 0.000 0.286 188 K C -0.344 176.277 176.600 0.035 0.000 1.051 188 K CA -0.467 55.817 56.287 -0.005 0.000 0.974 188 K CB 0.480 32.971 32.500 -0.014 0.000 0.968 188 K HN 0.681 nan 8.250 nan 0.000 0.475 189 M N 6.383 126.026 119.600 0.071 0.000 2.185 189 M HA 0.237 4.717 4.480 0.000 0.000 0.357 189 M C -1.928 174.422 176.300 0.084 0.000 1.260 189 M CA -2.607 52.762 55.300 0.114 0.000 1.124 189 M CB 0.285 32.947 32.600 0.105 0.000 1.600 189 M HN 0.518 nan 8.290 nan 0.000 0.467 190 P HA 0.329 nan 4.420 nan 0.000 0.276 190 P C 0.120 177.509 177.300 0.149 0.000 1.252 190 P CA -0.302 62.850 63.100 0.086 0.000 0.802 190 P CB 0.622 32.361 31.700 0.066 0.000 1.035 191 G N -0.505 108.393 108.800 0.164 0.000 2.563 191 G HA2 0.160 4.120 3.960 0.000 0.000 0.283 191 G HA3 0.160 4.120 3.960 0.000 0.000 0.283 191 G C -1.048 174.044 174.900 0.320 0.000 1.309 191 G CA -0.571 44.656 45.100 0.212 0.000 1.022 191 G HN 0.464 nan 8.290 nan 0.000 0.501 192 Y N 2.262 122.643 120.300 0.135 0.000 2.650 192 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 192 Y C 1.041 176.988 175.900 0.079 0.000 1.165 192 Y CA 0.658 58.793 58.100 0.058 0.000 1.473 192 Y CB -0.179 38.285 38.460 0.007 0.000 1.224 192 Y HN 0.665 nan 8.280 nan 0.000 0.533 193 H N 3.238 122.125 119.070 -0.304 0.000 2.933 193 H HA 0.408 4.964 4.556 0.000 0.000 0.310 193 H C -2.049 172.966 175.328 -0.521 0.000 1.351 193 H CA -1.102 54.819 56.048 -0.210 0.000 1.137 193 H CB 0.939 30.680 29.762 -0.034 0.000 1.853 193 H HN 0.518 nan 8.280 nan 0.000 0.539 194 Y N -0.552 119.725 120.300 -0.039 0.000 2.512 194 Y HA 0.507 5.057 4.550 0.000 0.000 0.348 194 Y C -0.409 175.449 175.900 -0.069 0.000 0.990 194 Y CA -0.974 57.053 58.100 -0.123 0.000 1.033 194 Y CB 2.700 41.116 38.460 -0.073 0.000 1.259 194 Y HN 0.400 nan 8.280 nan 0.000 0.461 195 V N 3.187 123.119 119.914 0.029 0.000 2.444 195 V HA 0.312 4.432 4.120 0.000 0.000 0.294 195 V C -0.887 175.193 176.094 -0.023 0.000 1.022 195 V CA -0.952 61.325 62.300 -0.039 0.000 0.850 195 V CB 1.434 33.203 31.823 -0.090 0.000 0.992 195 V HN 0.692 nan 8.190 nan 0.000 0.426 196 D N 4.739 125.121 120.400 -0.030 0.000 2.177 196 D HA 0.582 5.222 4.640 0.000 0.000 0.247 196 D C -0.131 176.146 176.300 -0.038 0.000 1.063 196 D CA -0.319 53.662 54.000 -0.031 0.000 0.867 196 D CB 1.988 42.770 40.800 -0.029 0.000 1.168 196 D HN 0.402 nan 8.370 nan 0.000 0.445 197 R N 1.107 121.583 120.500 -0.040 0.000 2.725 197 R HA 0.476 4.816 4.340 0.000 0.000 0.277 197 R C -0.718 175.575 176.300 -0.011 0.000 0.987 197 R CA -0.991 55.089 56.100 -0.033 0.000 0.901 197 R CB 2.236 32.497 30.300 -0.065 0.000 1.207 197 R HN 0.104 nan 8.270 nan 0.000 0.463 198 K N 2.395 122.803 120.400 0.013 0.000 2.463 198 K HA 0.403 4.723 4.320 0.000 0.000 0.255 198 K C -1.715 174.921 176.600 0.059 0.000 0.942 198 K CA -0.386 55.925 56.287 0.041 0.000 0.814 198 K CB 1.216 33.744 32.500 0.047 0.000 1.122 198 K HN 0.484 nan 8.250 nan 0.000 0.425 199 L N 4.129 125.405 121.223 0.088 0.000 2.319 199 L HA 0.557 4.897 4.340 0.000 0.000 0.281 199 L C -1.395 175.583 176.870 0.179 0.000 1.005 199 L CA -0.406 54.509 54.840 0.125 0.000 0.828 199 L CB 1.200 43.326 42.059 0.110 0.000 1.227 199 L HN 0.732 nan 8.230 nan 0.000 0.415 200 D N 3.885 124.383 120.400 0.164 0.000 2.646 200 D HA 0.268 4.908 4.640 0.000 0.000 0.245 200 D C -0.630 175.780 176.300 0.184 0.000 1.099 200 D CA -0.277 53.824 54.000 0.168 0.000 0.849 200 D CB 3.194 44.069 40.800 0.125 0.000 1.448 200 D HN 0.127 nan 8.370 nan 0.000 0.489 201 V N 2.241 122.278 119.914 0.206 0.000 2.439 201 V HA 0.076 4.196 4.120 0.000 0.000 0.271 201 V C 1.625 177.817 176.094 0.164 0.000 1.040 201 V CA 0.363 62.787 62.300 0.207 0.000 1.002 201 V CB 0.772 32.740 31.823 0.241 0.000 1.000 201 V HN 0.728 nan 8.190 nan 0.000 0.477 202 T N 0.814 115.442 114.554 0.123 0.000 3.014 202 T HA 0.194 4.544 4.350 0.000 0.000 0.250 202 T C 0.650 175.377 174.700 0.045 0.000 1.060 202 T CA -0.035 62.112 62.100 0.079 0.000 1.040 202 T CB 0.188 69.090 68.868 0.056 0.000 0.971 202 T HN 0.486 nan 8.240 nan 0.000 0.497 203 N N 0.930 119.658 118.700 0.046 0.000 2.598 203 N HA 0.420 5.160 4.740 0.000 0.000 0.263 203 N C -1.906 173.599 175.510 -0.008 0.000 1.254 203 N CA -0.528 52.497 53.050 -0.042 0.000 0.863 203 N CB 2.326 40.770 38.487 -0.071 0.000 1.586 203 N HN 0.717 nan 8.380 nan 0.000 0.491 204 H N -1.717 117.254 119.070 -0.165 0.000 3.024 204 H HA 0.439 4.995 4.556 0.000 0.000 0.324 204 H C -0.861 174.280 175.328 -0.312 0.000 1.347 204 H CA -1.001 54.883 56.048 -0.272 0.000 1.182 204 H CB 0.242 29.788 29.762 -0.359 0.000 1.889 204 H HN 0.503 nan 8.280 nan 0.000 0.528 205 N N 0.418 118.982 118.700 -0.227 0.000 2.418 205 N HA 0.173 4.913 4.740 0.000 0.000 0.283 205 N C 0.405 175.764 175.510 -0.252 0.000 1.267 205 N CA -0.712 52.197 53.050 -0.234 0.000 0.975 205 N CB 0.773 39.160 38.487 -0.166 0.000 1.167 205 N HN 0.775 nan 8.380 nan 0.000 0.581 206 K N -1.266 119.015 120.400 -0.198 0.000 2.097 206 K HA -0.117 4.203 4.320 0.000 0.000 0.206 206 K C -0.008 176.489 176.600 -0.170 0.000 1.049 206 K CA 1.720 57.905 56.287 -0.169 0.000 0.933 206 K CB -0.213 32.227 32.500 -0.100 0.000 0.717 206 K HN 0.736 nan 8.250 nan 0.000 0.442 207 D N -1.497 118.829 120.400 -0.124 0.000 2.424 207 D HA -0.042 4.598 4.640 0.000 0.000 0.220 207 D C -0.534 175.812 176.300 0.076 0.000 1.150 207 D CA -0.559 53.441 54.000 -0.000 0.000 0.831 207 D CB -0.379 40.415 40.800 -0.010 0.000 0.981 207 D HN 0.174 nan 8.370 nan 0.000 0.500 208 Y N 0.075 120.306 120.300 -0.114 0.000 4.079 208 Y HA -0.307 4.243 4.550 0.000 0.000 0.223 208 Y C 1.672 177.408 175.900 -0.273 0.000 1.155 208 Y CA 0.943 58.906 58.100 -0.228 0.000 1.805 208 Y CB -2.780 35.516 38.460 -0.273 0.000 1.571 208 Y HN 0.295 nan 8.280 nan 0.000 0.654 209 T N -5.400 109.095 114.554 -0.098 0.000 3.088 209 T HA 0.252 4.602 4.350 0.000 0.000 0.259 209 T C 0.602 175.218 174.700 -0.141 0.000 1.122 209 T CA 0.797 62.839 62.100 -0.097 0.000 1.095 209 T CB 0.318 69.156 68.868 -0.051 0.000 0.930 209 T HN 0.223 nan 8.240 nan 0.000 0.508 210 S N 0.524 116.113 115.700 -0.185 0.000 2.594 210 S HA 0.679 5.149 4.470 0.000 0.000 0.296 210 S C -0.980 173.462 174.600 -0.263 0.000 1.124 210 S CA -0.726 57.356 58.200 -0.198 0.000 1.011 210 S CB 2.180 65.299 63.200 -0.135 0.000 1.016 210 S HN 0.232 nan 8.310 nan 0.000 0.485 211 V N 2.614 122.325 119.914 -0.337 0.000 2.841 211 V HA 0.559 4.679 4.120 0.000 0.000 0.310 211 V C -0.420 175.577 176.094 -0.161 0.000 1.090 211 V CA -0.744 61.346 62.300 -0.350 0.000 0.930 211 V CB 2.054 33.337 31.823 -0.899 0.000 1.014 211 V HN 0.857 nan 8.190 nan 0.000 0.425 212 E N 2.642 122.808 120.200 -0.058 0.000 2.199 212 E HA 0.627 4.977 4.350 0.000 0.000 0.269 212 E C -1.346 175.299 176.600 0.075 0.000 0.899 212 E CA -0.569 55.834 56.400 0.005 0.000 0.772 212 E CB 2.092 31.786 29.700 -0.011 0.000 1.155 212 E HN 0.742 nan 8.360 nan 0.000 0.408 213 Q N 1.781 121.646 119.800 0.108 0.000 2.397 213 Q HA 0.460 4.800 4.340 0.000 0.000 0.275 213 Q C -1.507 174.564 176.000 0.119 0.000 1.090 213 Q CA -0.798 55.099 55.803 0.157 0.000 0.809 213 Q CB 2.647 31.528 28.738 0.239 0.000 1.362 213 Q HN 0.562 nan 8.270 nan 0.000 0.431 214 C N 1.574 120.944 119.300 0.118 0.000 2.507 214 C HA 0.666 5.126 4.460 0.000 0.000 0.319 214 C C -1.014 174.035 174.990 0.098 0.000 1.208 214 C CA -0.045 59.029 59.018 0.093 0.000 1.619 214 C CB 1.154 28.940 27.740 0.077 0.000 2.230 214 C HN 0.994 nan 8.230 nan 0.000 0.492 215 E N 4.722 124.972 120.200 0.083 0.000 2.290 215 E HA 0.563 4.913 4.350 0.000 0.000 0.274 215 E C -1.414 175.226 176.600 0.066 0.000 0.889 215 E CA -0.540 55.904 56.400 0.073 0.000 0.760 215 E CB 1.264 31.006 29.700 0.069 0.000 1.206 215 E HN 0.664 nan 8.360 nan 0.000 0.419 216 I N 2.731 123.333 120.570 0.055 0.000 2.378 216 I HA 0.365 4.535 4.170 0.000 0.000 0.291 216 I C -0.506 175.630 176.117 0.031 0.000 0.992 216 I CA -0.719 60.611 61.300 0.050 0.000 1.154 216 I CB 1.308 39.335 38.000 0.044 0.000 1.315 216 I HN 0.368 nan 8.210 nan 0.000 0.448 217 S N 7.315 123.034 115.700 0.032 0.000 2.647 217 S HA 0.699 5.169 4.470 0.000 0.000 0.300 217 S C -0.415 174.173 174.600 -0.020 0.000 1.129 217 S CA -0.479 57.721 58.200 0.001 0.000 1.029 217 S CB 1.796 65.000 63.200 0.007 0.000 1.007 217 S HN 0.389 nan 8.310 nan 0.000 0.484 218 I N 2.365 122.902 120.570 -0.055 0.000 2.478 218 I HA 0.553 4.723 4.170 0.000 0.000 0.287 218 I C 0.122 176.143 176.117 -0.161 0.000 1.042 218 I CA -0.849 60.397 61.300 -0.091 0.000 1.067 218 I CB 1.769 39.742 38.000 -0.046 0.000 1.233 218 I HN 0.679 nan 8.210 nan 0.000 0.431 219 A N 6.783 129.406 122.820 -0.330 0.000 2.340 219 A HA 0.874 5.194 4.320 0.000 0.000 0.268 219 A C -0.097 177.358 177.584 -0.215 0.000 1.100 219 A CA -0.222 51.557 52.037 -0.431 0.000 0.803 219 A CB 0.566 18.815 19.000 -1.251 0.000 1.043 219 A HN 0.904 nan 8.150 nan 0.000 0.488 220 R N 0.671 121.132 120.500 -0.065 0.000 2.692 220 R HA 0.556 4.896 4.340 0.000 0.000 0.269 220 R C -1.224 175.155 176.300 0.133 0.000 1.030 220 R CA -0.996 55.114 56.100 0.017 0.000 0.882 220 R CB 1.122 31.435 30.300 0.021 0.000 1.250 220 R HN 0.514 nan 8.270 nan 0.000 0.465 221 K N 1.071 121.543 120.400 0.121 0.000 2.138 221 K HA 0.292 4.612 4.320 0.000 0.000 0.251 221 K C -2.222 174.502 176.600 0.206 0.000 1.015 221 K CA -1.728 54.670 56.287 0.186 0.000 0.917 221 K CB 0.448 33.023 32.500 0.125 0.000 1.021 221 K HN 0.407 nan 8.250 nan 0.000 0.485 222 P HA -0.131 nan 4.420 nan 0.000 0.261 222 P C 0.608 177.942 177.300 0.056 0.000 1.173 222 P CA 0.150 63.367 63.100 0.194 0.000 0.760 222 P CB 0.426 32.278 31.700 0.253 0.000 0.783 223 V N 3.754 123.646 119.914 -0.035 0.000 2.255 223 V HA -0.162 3.958 4.120 0.000 0.000 0.247 223 V C 1.155 177.242 176.094 -0.012 0.000 1.051 223 V CA 1.646 63.925 62.300 -0.035 0.000 1.018 223 V CB -0.322 31.456 31.823 -0.074 0.000 0.641 223 V HN 0.317 nan 8.190 nan 0.000 0.445 224 V N 0.651 120.556 119.914 -0.014 0.000 2.333 224 V HA 0.781 4.901 4.120 0.000 0.000 0.274 224 V C 0.066 176.170 176.094 0.018 0.000 1.028 224 V CA 0.377 62.676 62.300 -0.001 0.000 0.851 224 V CB 0.353 32.170 31.823 -0.010 0.000 1.000 224 V HN 0.472 nan 8.190 nan 0.000 0.456 225 A N 0.000 122.833 122.820 0.022 0.000 2.254 225 A HA 0.000 4.320 4.320 0.000 0.000 0.244 225 A CA 0.000 52.055 52.037 0.030 0.000 0.836 225 A CB 0.000 19.031 19.000 0.052 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486