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 2r0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFANVM PRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 F N 5.092 124.842 119.950 -0.334 0.000 2.399 2 F HA 0.772 5.300 4.527 0.001 0.000 0.334 2 F C -0.717 174.770 175.800 -0.522 0.000 1.097 2 F CA 0.208 58.025 58.000 -0.305 0.000 1.076 2 F CB 0.749 39.645 39.000 -0.175 0.000 1.162 2 F HN 0.617 nan 8.300 nan 0.000 0.495 3 H N 6.015 124.582 119.070 -0.838 0.000 2.851 3 H HA 0.414 4.970 4.556 0.001 0.000 0.372 3 H C -0.862 173.955 175.328 -0.851 0.000 1.158 3 H CA -0.722 54.964 56.048 -0.603 0.000 1.159 3 H CB 2.293 31.851 29.762 -0.340 0.000 1.757 3 H HN 0.377 nan 8.280 nan 0.000 0.546 4 I N 3.491 123.861 120.570 -0.332 0.000 2.304 4 I HA 0.049 4.219 4.170 0.001 0.000 0.291 4 I C -0.142 175.932 176.117 -0.071 0.000 1.018 4 I CA -0.534 60.643 61.300 -0.205 0.000 1.260 4 I CB 1.066 39.041 38.000 -0.042 0.000 1.390 4 I HN 0.252 nan 8.210 nan 0.000 0.475 5 L N 8.689 129.889 121.223 -0.038 0.000 2.337 5 L HA 0.431 4.771 4.340 0.001 0.000 0.269 5 L C 0.130 177.102 176.870 0.170 0.000 1.018 5 L CA -0.335 54.541 54.840 0.060 0.000 0.876 5 L CB 0.367 42.469 42.059 0.071 0.000 1.236 5 L HN 0.455 nan 8.230 nan 0.000 0.436 6 R N 2.984 123.570 120.500 0.144 0.000 2.539 6 R HA 0.336 4.677 4.340 0.001 0.000 0.275 6 R C -0.453 175.940 176.300 0.156 0.000 1.077 6 R CA -1.000 55.191 56.100 0.152 0.000 1.097 6 R CB 0.639 30.983 30.300 0.074 0.000 1.018 6 R HN 0.522 nan 8.270 nan 0.000 0.483 7 L N 3.275 124.523 121.223 0.041 0.000 2.540 7 L HA -0.091 4.249 4.340 0.001 0.000 0.276 7 L C 0.045 176.795 176.870 -0.200 0.000 1.212 7 L CA 0.899 55.537 54.840 -0.338 0.000 0.893 7 L CB -0.193 41.644 42.059 -0.371 0.000 1.138 7 L HN 0.663 nan 8.230 nan 0.000 0.491 8 E N 2.066 122.126 120.200 -0.233 0.000 2.358 8 E HA -0.182 4.168 4.350 0.001 0.000 0.246 8 E C -0.495 176.088 176.600 -0.029 0.000 1.127 8 E CA 0.999 57.335 56.400 -0.107 0.000 0.726 8 E CB -1.761 27.880 29.700 -0.100 0.000 1.272 8 E HN 0.822 nan 8.360 nan 0.000 0.390 9 S N -2.122 113.587 115.700 0.014 0.000 2.638 9 S HA 0.799 5.269 4.470 0.001 0.000 0.274 9 S C -0.284 174.351 174.600 0.059 0.000 1.157 9 S CA -0.467 57.754 58.200 0.035 0.000 0.826 9 S CB 2.964 66.187 63.200 0.038 0.000 1.139 9 S HN -0.034 nan 8.310 nan 0.000 0.474 10 T N 1.048 115.627 114.554 0.043 0.000 2.886 10 T HA 0.693 5.044 4.350 0.001 0.000 0.292 10 T C -1.208 173.500 174.700 0.012 0.000 1.012 10 T CA -0.538 61.585 62.100 0.039 0.000 0.982 10 T CB 1.527 70.415 68.868 0.034 0.000 1.018 10 T HN 0.682 nan 8.240 nan 0.000 0.451 11 V N 2.659 122.564 119.914 -0.014 0.000 2.656 11 V HA 0.400 4.520 4.120 0.001 0.000 0.307 11 V C -0.644 175.377 176.094 -0.121 0.000 1.051 11 V CA -1.014 61.247 62.300 -0.066 0.000 0.893 11 V CB 2.151 33.915 31.823 -0.099 0.000 0.999 11 V HN 0.839 nan 8.190 nan 0.000 0.426 12 D N 3.595 123.927 120.400 -0.113 0.000 2.304 12 D HA 0.426 5.067 4.640 0.001 0.000 0.250 12 D C 0.138 176.303 176.300 -0.225 0.000 1.107 12 D CA -0.031 53.898 54.000 -0.118 0.000 0.885 12 D CB 1.636 42.403 40.800 -0.054 0.000 1.192 12 D HN 0.285 nan 8.370 nan 0.000 0.436 13 L N 0.825 121.924 121.223 -0.206 0.000 2.479 13 L HA 0.057 4.397 4.340 0.001 0.000 0.248 13 L C 1.883 178.732 176.870 -0.035 0.000 1.205 13 L CA -0.289 54.415 54.840 -0.227 0.000 0.817 13 L CB 0.448 42.439 42.059 -0.114 0.000 1.162 13 L HN 0.442 nan 8.230 nan 0.000 0.486 14 S N -1.112 114.642 115.700 0.091 0.000 2.562 14 S HA 0.035 4.505 4.470 0.001 0.000 0.221 14 S C 0.147 174.783 174.600 0.061 0.000 0.975 14 S CA 0.041 58.300 58.200 0.099 0.000 0.918 14 S CB -0.294 62.984 63.200 0.131 0.000 0.772 14 S HN 0.771 nan 8.310 nan 0.000 0.531 15 E N -0.996 119.237 120.200 0.055 0.000 2.392 15 E HA 0.413 4.763 4.350 0.001 0.000 0.281 15 E C -3.534 173.096 176.600 0.051 0.000 1.088 15 E CA -2.147 54.282 56.400 0.048 0.000 0.850 15 E CB -0.294 29.440 29.700 0.057 0.000 1.267 15 E HN -0.056 nan 8.360 nan 0.000 0.438 16 P HA 0.015 nan 4.420 nan 0.000 0.266 16 P C -0.635 176.717 177.300 0.085 0.000 1.195 16 P CA -0.404 62.728 63.100 0.053 0.000 0.768 16 P CB 0.289 32.017 31.700 0.047 0.000 0.838 17 L N 4.047 125.323 121.223 0.089 0.000 2.477 17 L HA 0.061 4.401 4.340 0.001 0.000 0.272 17 L C 0.451 177.424 176.870 0.171 0.000 1.157 17 L CA 0.607 55.524 54.840 0.128 0.000 0.889 17 L CB -0.359 41.747 42.059 0.078 0.000 1.158 17 L HN 0.271 nan 8.230 nan 0.000 0.473 18 K N 3.374 123.945 120.400 0.285 0.000 2.120 18 K HA 0.184 4.505 4.320 0.001 0.000 0.245 18 K C -0.382 176.363 176.600 0.241 0.000 1.024 18 K CA -0.873 55.539 56.287 0.209 0.000 0.906 18 K CB 0.309 32.849 32.500 0.067 0.000 1.051 18 K HN 0.566 nan 8.250 nan 0.000 0.491 19 D N 2.162 122.647 120.400 0.142 0.000 2.525 19 D HA -0.072 4.568 4.640 0.001 0.000 0.235 19 D C 0.234 176.642 176.300 0.179 0.000 1.137 19 D CA 0.703 54.777 54.000 0.124 0.000 0.868 19 D CB 0.125 40.971 40.800 0.077 0.000 1.180 19 D HN 0.486 nan 8.370 nan 0.000 0.465 20 N N 0.213 118.988 118.700 0.125 0.000 2.741 20 N HA -0.137 4.603 4.740 0.001 0.000 0.250 20 N C 0.502 176.063 175.510 0.085 0.000 1.115 20 N CA 1.072 54.185 53.050 0.105 0.000 0.724 20 N CB -1.355 37.225 38.487 0.156 0.000 1.090 20 N HN 0.573 nan 8.380 nan 0.000 0.558 21 G N -0.025 108.798 108.800 0.039 0.000 2.606 21 G HA2 0.557 4.518 3.960 0.001 0.000 0.252 21 G HA3 0.557 4.518 3.960 0.001 0.000 0.252 21 G C 0.210 174.860 174.900 -0.416 0.000 1.206 21 G CA -0.366 44.527 45.100 -0.345 0.000 0.861 21 G HN 0.270 nan 8.290 nan 0.000 0.561 22 I N 0.331 120.557 120.570 -0.573 0.000 2.466 22 I HA 0.361 4.531 4.170 0.001 0.000 0.289 22 I C -0.542 175.352 176.117 -0.372 0.000 1.026 22 I CA -0.479 60.509 61.300 -0.520 0.000 1.078 22 I CB 2.217 39.833 38.000 -0.641 0.000 1.249 22 I HN 0.179 nan 8.210 nan 0.000 0.429 23 I N 6.350 126.756 120.570 -0.274 0.000 2.406 23 I HA 0.439 4.609 4.170 0.001 0.000 0.290 23 I C -0.697 175.265 176.117 -0.257 0.000 0.999 23 I CA -0.944 60.181 61.300 -0.291 0.000 1.124 23 I CB 2.123 39.941 38.000 -0.305 0.000 1.289 23 I HN 0.169 nan 8.210 nan 0.000 0.441 24 V N 6.586 126.328 119.914 -0.287 0.000 2.384 24 V HA 0.384 4.504 4.120 0.001 0.000 0.287 24 V C -0.594 175.321 176.094 -0.297 0.000 1.020 24 V CA -0.505 61.699 62.300 -0.160 0.000 0.850 24 V CB 1.424 33.233 31.823 -0.022 0.000 0.987 24 V HN 0.377 nan 8.190 nan 0.000 0.436 25 F N 3.259 123.138 119.950 -0.118 0.000 2.361 25 F HA 0.499 5.027 4.527 0.001 0.000 0.364 25 F C 0.618 176.284 175.800 -0.223 0.000 1.120 25 F CA -0.231 57.657 58.000 -0.188 0.000 1.102 25 F CB 1.245 40.101 39.000 -0.240 0.000 1.183 25 F HN 0.418 nan 8.300 nan 0.000 0.476 26 Q N 2.314 122.086 119.800 -0.047 0.000 2.333 26 Q HA 0.424 4.765 4.340 0.001 0.000 0.265 26 Q C -0.534 175.393 176.000 -0.120 0.000 0.989 26 Q CA -0.644 55.115 55.803 -0.075 0.000 0.842 26 Q CB 2.368 31.117 28.738 0.018 0.000 1.262 26 Q HN 0.625 nan 8.270 nan 0.000 0.451 27 S N 0.981 116.559 115.700 -0.202 0.000 2.638 27 S HA 0.272 4.742 4.470 0.001 0.000 0.298 27 S C -0.212 174.364 174.600 -0.039 0.000 1.111 27 S CA -0.593 57.514 58.200 -0.156 0.000 1.027 27 S CB 0.888 63.903 63.200 -0.309 0.000 1.064 27 S HN 0.746 nan 8.310 nan 0.000 0.525 28 D N 1.579 121.989 120.400 0.016 0.000 2.501 28 D HA 0.301 4.941 4.640 0.001 0.000 0.224 28 D C -0.351 175.975 176.300 0.044 0.000 1.202 28 D CA -0.141 53.878 54.000 0.032 0.000 0.829 28 D CB 0.049 40.872 40.800 0.039 0.000 1.023 28 D HN 0.380 nan 8.370 nan 0.000 0.499 29 K N -0.201 120.235 120.400 0.060 0.000 2.551 29 K HA 0.493 4.813 4.320 0.001 0.000 0.269 29 K C -1.919 174.737 176.600 0.093 0.000 0.949 29 K CA -0.991 55.336 56.287 0.066 0.000 0.849 29 K CB 2.547 35.086 32.500 0.063 0.000 1.411 29 K HN -0.030 nan 8.250 nan 0.000 0.432 30 L N 1.437 122.687 121.223 0.044 0.000 2.410 30 L HA 0.524 4.864 4.340 0.001 0.000 0.270 30 L C -1.769 175.068 176.870 -0.055 0.000 0.983 30 L CA -0.047 54.792 54.840 -0.002 0.000 0.822 30 L CB 1.809 43.864 42.059 -0.007 0.000 1.285 30 L HN 0.600 nan 8.230 nan 0.000 0.409 31 D N 4.692 125.010 120.400 -0.135 0.000 2.336 31 D HA 0.256 4.897 4.640 0.001 0.000 0.248 31 D C -0.129 176.058 176.300 -0.188 0.000 1.326 31 D CA -0.161 53.761 54.000 -0.131 0.000 0.973 31 D CB 1.033 41.763 40.800 -0.117 0.000 1.255 31 D HN 0.657 nan 8.370 nan 0.000 0.558 32 L N 2.073 123.212 121.223 -0.139 0.000 2.629 32 L HA 0.197 4.537 4.340 0.001 0.000 0.230 32 L C 0.823 177.626 176.870 -0.112 0.000 1.151 32 L CA 0.113 54.870 54.840 -0.139 0.000 0.924 32 L CB 0.122 42.135 42.059 -0.076 0.000 1.137 32 L HN 0.184 nan 8.230 nan 0.000 0.457 33 E N 1.656 121.794 120.200 -0.103 0.000 2.283 33 E HA 0.294 4.644 4.350 0.001 0.000 0.271 33 E C -2.202 174.341 176.600 -0.095 0.000 1.031 33 E CA -2.068 54.282 56.400 -0.083 0.000 0.868 33 E CB 0.681 30.342 29.700 -0.064 0.000 1.094 33 E HN -0.089 nan 8.360 nan 0.000 0.401 34 P HA -0.057 nan 4.420 nan 0.000 0.268 34 P C 0.070 177.323 177.300 -0.078 0.000 1.205 34 P CA 0.007 63.058 63.100 -0.082 0.000 0.771 34 P CB 0.638 32.298 31.700 -0.065 0.000 0.858 35 S N 3.241 118.891 115.700 -0.084 0.000 2.558 35 S HA 0.061 4.532 4.470 0.001 0.000 0.288 35 S C -1.210 173.354 174.600 -0.059 0.000 1.318 35 S CA -0.814 57.340 58.200 -0.076 0.000 1.056 35 S CB -0.459 62.693 63.200 -0.080 0.000 0.853 35 S HN 0.282 nan 8.310 nan 0.000 0.505 36 P HA -0.051 nan 4.420 nan 0.000 0.214 36 P C -0.328 176.948 177.300 -0.039 0.000 1.163 36 P CA 1.197 64.272 63.100 -0.042 0.000 0.889 36 P CB 0.082 31.759 31.700 -0.038 0.000 0.790 37 N N -0.653 118.022 118.700 -0.041 0.000 2.400 37 N HA 0.150 4.890 4.740 0.001 0.000 0.288 37 N C 0.694 176.178 175.510 -0.042 0.000 1.024 37 N CA -0.398 52.630 53.050 -0.038 0.000 0.894 37 N CB 1.504 39.971 38.487 -0.034 0.000 1.173 37 N HN -0.052 nan 8.380 nan 0.000 0.487 38 L N 1.322 122.522 121.223 -0.039 0.000 2.156 38 L HA 0.031 4.372 4.340 0.001 0.000 0.208 38 L C 1.070 177.916 176.870 -0.039 0.000 1.095 38 L CA 0.865 55.681 54.840 -0.041 0.000 0.770 38 L CB -0.343 41.693 42.059 -0.037 0.000 0.914 38 L HN 0.870 nan 8.230 nan 0.000 0.439 39 G N -0.946 107.833 108.800 -0.035 0.000 2.829 39 G HA2 -0.248 3.712 3.960 0.001 0.000 0.628 39 G HA3 -0.248 3.712 3.960 0.001 0.000 0.628 39 G C -1.925 172.958 174.900 -0.029 0.000 1.412 39 G CA -0.346 44.734 45.100 -0.033 0.000 0.864 39 G HN 0.104 nan 8.290 nan 0.000 0.544 40 P HA -0.144 nan 4.420 nan 0.000 0.215 40 P C 2.199 179.484 177.300 -0.025 0.000 1.163 40 P CA 2.756 65.841 63.100 -0.024 0.000 0.894 40 P CB -0.142 31.544 31.700 -0.023 0.000 0.791 41 T N -2.138 112.400 114.554 -0.027 0.000 2.592 41 T HA -0.208 4.143 4.350 0.001 0.000 0.267 41 T C 1.524 176.207 174.700 -0.027 0.000 1.060 41 T CA 2.920 65.004 62.100 -0.027 0.000 1.167 41 T CB -1.272 67.578 68.868 -0.030 0.000 0.863 41 T HN 0.355 nan 8.240 nan 0.000 0.431 42 G N -0.018 108.764 108.800 -0.030 0.000 2.159 42 G HA2 -0.151 3.809 3.960 0.001 0.000 0.227 42 G HA3 -0.151 3.809 3.960 0.001 0.000 0.227 42 G C 0.126 175.007 174.900 -0.033 0.000 0.986 42 G CA 0.159 45.241 45.100 -0.030 0.000 0.651 42 G HN 0.692 nan 8.290 nan 0.000 0.523 43 I N 0.747 121.295 120.570 -0.036 0.000 2.499 43 I HA 0.293 4.464 4.170 0.001 0.000 0.288 43 I C -1.021 175.067 176.117 -0.048 0.000 1.048 43 I CA -0.899 60.378 61.300 -0.040 0.000 1.062 43 I CB 1.988 39.967 38.000 -0.034 0.000 1.238 43 I HN -0.043 nan 8.210 nan 0.000 0.426 44 D N 5.848 126.213 120.400 -0.058 0.000 2.402 44 D HA 0.126 4.767 4.640 0.001 0.000 0.235 44 D C -0.881 175.370 176.300 -0.082 0.000 1.226 44 D CA 0.319 54.275 54.000 -0.074 0.000 0.918 44 D CB 0.324 41.074 40.800 -0.084 0.000 1.043 44 D HN 0.527 nan 8.370 nan 0.000 0.506 45 N N 1.653 120.309 118.700 -0.075 0.000 2.397 45 N HA 0.297 5.038 4.740 0.001 0.000 0.291 45 N C -1.775 173.693 175.510 -0.069 0.000 1.065 45 N CA -0.475 52.534 53.050 -0.069 0.000 0.884 45 N CB 1.677 40.146 38.487 -0.029 0.000 1.551 45 N HN -0.087 nan 8.380 nan 0.000 0.487 46 T N 2.970 117.471 114.554 -0.088 0.000 2.863 46 T HA 0.610 4.961 4.350 0.001 0.000 0.285 46 T C -1.188 173.487 174.700 -0.043 0.000 1.009 46 T CA -0.861 61.200 62.100 -0.065 0.000 0.989 46 T CB 0.714 69.524 68.868 -0.097 0.000 1.004 46 T HN 0.685 nan 8.240 nan 0.000 0.455 47 N N 0.275 118.978 118.700 0.005 0.000 2.591 47 N HA 0.609 5.349 4.740 0.001 0.000 0.263 47 N C -1.422 174.064 175.510 -0.039 0.000 1.308 47 N CA -0.805 52.185 53.050 -0.100 0.000 0.837 47 N CB 2.098 40.407 38.487 -0.297 0.000 1.548 47 N HN 0.488 nan 8.380 nan 0.000 0.493 48 V N -1.557 118.225 119.914 -0.220 0.000 2.769 48 V HA 0.716 4.836 4.120 0.001 0.000 0.312 48 V C -0.875 175.039 176.094 -0.300 0.000 1.061 48 V CA -0.727 61.379 62.300 -0.322 0.000 0.931 48 V CB 1.740 33.064 31.823 -0.833 0.000 1.010 48 V HN 0.784 nan 8.190 nan 0.000 0.433 49 N N 3.005 121.610 118.700 -0.158 0.000 2.264 49 N HA 0.576 5.316 4.740 0.001 0.000 0.288 49 N C -1.548 173.982 175.510 0.032 0.000 1.094 49 N CA -0.505 52.519 53.050 -0.043 0.000 0.817 49 N CB 2.780 41.300 38.487 0.055 0.000 1.604 49 N HN 0.666 nan 8.380 nan 0.000 0.473 50 L N 2.546 123.776 121.223 0.011 0.000 2.296 50 L HA 0.606 4.947 4.340 0.001 0.000 0.286 50 L C -0.325 176.576 176.870 0.052 0.000 1.023 50 L CA -0.578 54.276 54.840 0.023 0.000 0.812 50 L CB 0.899 42.913 42.059 -0.075 0.000 1.223 50 L HN 0.370 nan 8.230 nan 0.000 0.421 51 I N 2.607 123.212 120.570 0.059 0.000 2.608 51 I HA 0.340 4.511 4.170 0.001 0.000 0.295 51 I C -0.290 175.860 176.117 0.055 0.000 1.049 51 I CA -0.788 60.552 61.300 0.066 0.000 1.063 51 I CB 2.170 40.205 38.000 0.059 0.000 1.248 51 I HN 0.607 nan 8.210 nan 0.000 0.424 52 N N 3.910 122.646 118.700 0.059 0.000 2.448 52 N HA 0.401 5.142 4.740 0.001 0.000 0.274 52 N C 0.763 176.279 175.510 0.009 0.000 1.239 52 N CA -0.349 52.727 53.050 0.044 0.000 0.982 52 N CB 0.548 39.071 38.487 0.059 0.000 1.199 52 N HN 0.643 nan 8.380 nan 0.000 0.576 53 A N -0.209 122.612 122.820 0.001 0.000 1.978 53 A HA -0.163 4.157 4.320 0.001 0.000 0.220 53 A C 1.655 179.201 177.584 -0.063 0.000 1.170 53 A CA 1.307 53.329 52.037 -0.025 0.000 0.636 53 A CB -0.701 18.291 19.000 -0.014 0.000 0.810 53 A HN 0.735 nan 8.150 nan 0.000 0.448 54 K N -1.649 118.715 120.400 -0.061 0.000 2.486 54 K HA 0.174 4.494 4.320 0.001 0.000 0.194 54 K C 1.101 177.553 176.600 -0.248 0.000 1.033 54 K CA 0.528 56.743 56.287 -0.120 0.000 1.004 54 K CB -0.066 32.405 32.500 -0.049 0.000 0.798 54 K HN 0.698 nan 8.250 nan 0.000 0.495 55 G N 1.933 110.640 108.800 -0.155 0.000 2.159 55 G HA2 -0.168 3.793 3.960 0.001 0.000 0.227 55 G HA3 -0.168 3.793 3.960 0.001 0.000 0.227 55 G C -0.525 174.432 174.900 0.096 0.000 0.986 55 G CA -0.275 44.736 45.100 -0.148 0.000 0.651 55 G HN 0.242 nan 8.290 nan 0.000 0.523 56 D N 0.263 120.723 120.400 0.099 0.000 2.302 56 D HA 0.409 5.050 4.640 0.001 0.000 0.248 56 D C 0.484 176.864 176.300 0.133 0.000 1.094 56 D CA -0.106 53.986 54.000 0.152 0.000 0.897 56 D CB 2.101 42.979 40.800 0.131 0.000 1.200 56 D HN 0.048 nan 8.370 nan 0.000 0.429 57 V N 3.899 123.898 119.914 0.142 0.000 2.322 57 V HA 0.027 4.148 4.120 0.001 0.000 0.258 57 V C 1.657 177.843 176.094 0.154 0.000 1.074 57 V CA -0.164 62.217 62.300 0.135 0.000 0.909 57 V CB 0.339 32.244 31.823 0.137 0.000 1.090 57 V HN 0.442 nan 8.190 nan 0.000 0.486 58 L N 4.321 125.640 121.223 0.159 0.000 2.083 58 L HA 0.006 4.346 4.340 0.001 0.000 0.209 58 L C 0.602 177.622 176.870 0.250 0.000 1.083 58 L CA 1.392 56.372 54.840 0.232 0.000 0.752 58 L CB -0.150 42.071 42.059 0.270 0.000 0.899 58 L HN 0.466 nan 8.230 nan 0.000 0.433 59 L N -1.128 120.146 121.223 0.084 0.000 2.505 59 L HA 0.416 4.757 4.340 0.001 0.000 0.266 59 L C -1.046 175.818 176.870 -0.010 0.000 0.954 59 L CA -0.454 54.353 54.840 -0.054 0.000 0.852 59 L CB 1.600 43.444 42.059 -0.358 0.000 1.282 59 L HN -0.020 nan 8.230 nan 0.000 0.403 60 H N 4.894 123.911 119.070 -0.088 0.000 2.505 60 H HA 0.725 5.281 4.556 0.001 0.000 0.338 60 H C -1.310 174.003 175.328 -0.025 0.000 1.057 60 H CA -0.496 55.527 56.048 -0.042 0.000 1.202 60 H CB 1.286 31.046 29.762 -0.003 0.000 1.466 60 H HN 0.613 nan 8.280 nan 0.000 0.499 61 I N 5.482 125.795 120.570 -0.429 0.000 2.437 61 I HA 0.351 4.521 4.170 0.001 0.000 0.279 61 I C 0.265 176.153 176.117 -0.381 0.000 1.028 61 I CA -0.563 60.586 61.300 -0.252 0.000 1.142 61 I CB 1.525 39.480 38.000 -0.075 0.000 1.266 61 I HN 0.750 nan 8.210 nan 0.000 0.461 62 G N 6.862 115.469 108.800 -0.322 0.000 2.388 62 G HA2 0.752 4.712 3.960 0.001 0.000 0.330 62 G HA3 0.752 4.712 3.960 0.001 0.000 0.330 62 G C -0.695 174.126 174.900 -0.131 0.000 1.142 62 G CA -0.474 44.507 45.100 -0.199 0.000 0.908 62 G HN 0.479 nan 8.290 nan 0.000 0.473 63 I N 2.371 122.850 120.570 -0.152 0.000 2.355 63 I HA 0.349 4.519 4.170 0.001 0.000 0.288 63 I C -0.277 175.691 176.117 -0.248 0.000 0.999 63 I CA -0.851 60.285 61.300 -0.274 0.000 1.163 63 I CB 1.515 39.340 38.000 -0.293 0.000 1.316 63 I HN 0.114 nan 8.210 nan 0.000 0.454 64 R N 6.805 127.149 120.500 -0.260 0.000 2.332 64 R HA 0.357 4.697 4.340 0.001 0.000 0.306 64 R C 0.734 176.918 176.300 -0.194 0.000 1.117 64 R CA -0.439 55.549 56.100 -0.186 0.000 1.108 64 R CB 0.802 31.017 30.300 -0.142 0.000 1.126 64 R HN 0.631 nan 8.270 nan 0.000 0.548 65 R N 0.806 121.193 120.500 -0.187 0.000 2.081 65 R HA -0.034 4.306 4.340 0.001 0.000 0.235 65 R C 1.444 177.672 176.300 -0.119 0.000 1.131 65 R CA 1.332 57.333 56.100 -0.166 0.000 0.960 65 R CB 0.152 30.351 30.300 -0.167 0.000 0.856 65 R HN 0.303 nan 8.270 nan 0.000 0.436 66 R N 0.456 120.895 120.500 -0.102 0.000 2.316 66 R HA -0.055 4.285 4.340 0.001 0.000 0.202 66 R C 0.934 177.192 176.300 -0.069 0.000 1.029 66 R CA 0.805 56.858 56.100 -0.077 0.000 1.018 66 R CB 0.126 30.386 30.300 -0.067 0.000 0.888 66 R HN 0.386 nan 8.270 nan 0.000 0.471 67 E N 0.169 120.320 120.200 -0.082 0.000 2.526 67 E HA 0.010 4.361 4.350 0.001 0.000 0.208 67 E C -0.417 176.138 176.600 -0.076 0.000 0.997 67 E CA -0.289 56.069 56.400 -0.070 0.000 0.961 67 E CB 0.313 29.971 29.700 -0.071 0.000 1.030 67 E HN 0.111 nan 8.360 nan 0.000 0.483 68 N N 0.818 119.460 118.700 -0.097 0.000 2.727 68 N HA -0.229 4.512 4.740 0.001 0.000 0.251 68 N C -1.483 173.960 175.510 -0.111 0.000 1.040 68 N CA 0.820 53.811 53.050 -0.098 0.000 0.712 68 N CB -0.897 37.556 38.487 -0.056 0.000 0.912 68 N HN 0.276 nan 8.380 nan 0.000 0.545 69 A N 0.047 122.761 122.820 -0.175 0.000 2.610 69 A HA 0.714 5.035 4.320 0.001 0.000 0.291 69 A C -1.375 176.030 177.584 -0.299 0.000 1.086 69 A CA -0.660 51.275 52.037 -0.170 0.000 0.677 69 A CB 0.778 19.721 19.000 -0.095 0.000 1.278 69 A HN 0.155 nan 8.150 nan 0.000 0.414 70 F N 0.534 120.343 119.950 -0.235 0.000 2.436 70 F HA 0.580 5.107 4.527 0.000 0.000 0.340 70 F C 0.071 175.490 175.800 -0.635 0.000 1.113 70 F CA -0.408 57.324 58.000 -0.446 0.000 1.022 70 F CB 2.260 40.936 39.000 -0.540 0.000 1.128 70 F HN 0.275 nan 8.300 nan 0.000 0.466 71 V N 5.304 124.968 119.914 -0.418 0.000 2.378 71 V HA 0.379 4.500 4.120 0.001 0.000 0.288 71 V C -0.716 175.146 176.094 -0.388 0.000 1.016 71 V CA -0.799 61.303 62.300 -0.329 0.000 0.840 71 V CB 0.948 32.720 31.823 -0.085 0.000 0.994 71 V HN 0.412 nan 8.190 nan 0.000 0.431 72 F N 3.896 123.876 119.950 0.048 0.000 2.450 72 F HA 0.706 5.233 4.527 0.000 0.000 0.332 72 F C 0.490 176.348 175.800 0.096 0.000 1.093 72 F CA -0.434 57.544 58.000 -0.036 0.000 1.003 72 F CB 1.538 40.456 39.000 -0.137 0.000 1.151 72 F HN 0.464 nan 8.300 nan 0.000 0.474 73 N N -0.367 118.464 118.700 0.218 0.000 3.179 73 N HA 0.479 5.219 4.740 0.001 0.000 0.250 73 N C -1.836 173.830 175.510 0.260 0.000 1.507 73 N CA -0.518 52.706 53.050 0.288 0.000 0.883 73 N CB 2.164 40.736 38.487 0.141 0.000 1.435 73 N HN 0.441 nan 8.380 nan 0.000 0.532 74 S N 0.155 116.010 115.700 0.258 0.000 2.549 74 S HA 0.742 5.213 4.470 0.001 0.000 0.280 74 S C -0.967 173.708 174.600 0.125 0.000 1.109 74 S CA -0.476 57.858 58.200 0.223 0.000 0.905 74 S CB 1.326 64.702 63.200 0.295 0.000 1.081 74 S HN 0.384 nan 8.310 nan 0.000 0.477 75 I N 2.622 123.254 120.570 0.105 0.000 2.531 75 I HA 0.315 4.485 4.170 0.001 0.000 0.283 75 I C -2.817 173.354 176.117 0.090 0.000 1.083 75 I CA -2.115 59.223 61.300 0.063 0.000 1.071 75 I CB 2.129 40.138 38.000 0.014 0.000 1.210 75 I HN 0.295 nan 8.210 nan 0.000 0.450 76 P HA -0.069 nan 4.420 nan 0.000 0.268 76 P C -0.741 176.630 177.300 0.118 0.000 1.205 76 P CA -0.014 63.150 63.100 0.106 0.000 0.771 76 P CB 0.284 32.032 31.700 0.079 0.000 0.858 77 Y N 2.871 123.192 120.300 0.034 0.000 2.802 77 Y HA 0.183 4.734 4.550 0.001 0.000 0.333 77 Y C 1.634 177.547 175.900 0.021 0.000 1.244 77 Y CA 1.634 59.751 58.100 0.028 0.000 1.558 77 Y CB -0.736 37.741 38.460 0.028 0.000 1.233 77 Y HN 0.801 nan 8.280 nan 0.000 0.547 78 G N 3.881 112.327 108.800 -0.590 0.000 2.168 78 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 78 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 78 G C 0.038 174.821 174.900 -0.194 0.000 0.997 78 G CA 0.497 45.313 45.100 -0.474 0.000 0.708 78 G HN 0.643 nan 8.290 nan 0.000 0.520 79 E N -0.753 119.380 120.200 -0.111 0.000 2.370 79 E HA 0.625 4.975 4.350 0.001 0.000 0.259 79 E C 0.105 176.681 176.600 -0.041 0.000 0.947 79 E CA -0.399 55.970 56.400 -0.052 0.000 0.809 79 E CB 1.429 31.123 29.700 -0.011 0.000 1.300 79 E HN 0.164 nan 8.360 nan 0.000 0.419 80 S N 0.107 115.793 115.700 -0.025 0.000 2.593 80 S HA 0.138 4.609 4.470 0.001 0.000 0.269 80 S C -0.113 174.480 174.600 -0.012 0.000 1.334 80 S CA -0.583 57.603 58.200 -0.022 0.000 1.015 80 S CB 0.360 63.551 63.200 -0.014 0.000 0.912 80 S HN 0.466 nan 8.310 nan 0.000 0.541 81 R N 2.181 122.668 120.500 -0.021 0.000 2.490 81 R HA 0.588 4.929 4.340 0.001 0.000 0.278 81 R C 0.892 177.201 176.300 0.015 0.000 1.069 81 R CA -0.477 55.614 56.100 -0.015 0.000 1.080 81 R CB -0.110 30.154 30.300 -0.061 0.000 1.030 81 R HN 0.555 nan 8.270 nan 0.000 0.491 82 G N 1.541 110.369 108.800 0.047 0.000 2.489 82 G HA2 0.264 4.224 3.960 0.001 0.000 0.271 82 G HA3 0.264 4.224 3.960 0.001 0.000 0.271 82 G C -2.027 172.915 174.900 0.071 0.000 1.427 82 G CA -1.323 43.816 45.100 0.065 0.000 1.057 82 G HN 0.628 nan 8.290 nan 0.000 0.532 83 P HA 0.172 nan 4.420 nan 0.000 0.271 83 P C -0.537 176.839 177.300 0.128 0.000 1.216 83 P CA 0.099 63.250 63.100 0.086 0.000 0.771 83 P CB 1.146 32.892 31.700 0.077 0.000 0.864 84 E N 2.018 122.284 120.200 0.110 0.000 2.343 84 E HA 0.199 4.550 4.350 0.001 0.000 0.269 84 E C -0.204 176.496 176.600 0.168 0.000 1.047 84 E CA -0.309 56.172 56.400 0.136 0.000 0.874 84 E CB 0.845 30.590 29.700 0.076 0.000 1.033 84 E HN 0.443 nan 8.360 nan 0.000 0.409 85 E N 2.264 122.606 120.200 0.238 0.000 2.191 85 E HA 0.332 4.683 4.350 0.001 0.000 0.263 85 E C -0.791 175.891 176.600 0.137 0.000 0.881 85 E CA -0.468 56.084 56.400 0.254 0.000 0.757 85 E CB 1.589 31.566 29.700 0.461 0.000 1.147 85 E HN 0.233 nan 8.360 nan 0.000 0.414 86 R N 2.365 122.897 120.500 0.053 0.000 2.803 86 R HA 0.701 5.041 4.340 0.001 0.000 0.276 86 R C -0.321 175.970 176.300 -0.015 0.000 0.978 86 R CA -0.738 55.346 56.100 -0.027 0.000 0.939 86 R CB 1.801 32.091 30.300 -0.016 0.000 1.179 86 R HN 0.528 nan 8.270 nan 0.000 0.472 87 I N -2.462 118.105 120.570 -0.004 0.000 3.006 87 I HA 0.602 4.772 4.170 0.001 0.000 0.306 87 I C -2.834 173.342 176.117 0.099 0.000 1.250 87 I CA -3.165 58.174 61.300 0.064 0.000 0.996 87 I CB 2.600 40.657 38.000 0.094 0.000 1.261 87 I HN 0.291 nan 8.210 nan 0.000 0.442 88 P HA 0.086 nan 4.420 nan 0.000 0.267 88 P C 0.110 177.484 177.300 0.123 0.000 1.200 88 P CA -0.233 62.913 63.100 0.075 0.000 0.772 88 P CB 0.786 32.526 31.700 0.066 0.000 0.855 89 L N 2.510 123.739 121.223 0.011 0.000 2.253 89 L HA 0.178 4.519 4.340 0.001 0.000 0.205 89 L C 0.885 177.775 176.870 0.033 0.000 1.078 89 L CA 1.096 55.891 54.840 -0.075 0.000 0.805 89 L CB -0.696 41.190 42.059 -0.287 0.000 0.963 89 L HN 0.330 nan 8.230 nan 0.000 0.459 90 E N -0.468 119.748 120.200 0.026 0.000 2.414 90 E HA 0.290 4.640 4.350 0.001 0.000 0.263 90 E C 0.887 177.526 176.600 0.066 0.000 1.000 90 E CA 0.781 57.208 56.400 0.045 0.000 0.914 90 E CB 0.087 29.803 29.700 0.026 0.000 0.948 90 E HN 0.510 nan 8.360 nan 0.000 0.444 91 G N 2.759 111.603 108.800 0.073 0.000 2.176 91 G HA2 -0.340 3.620 3.960 0.001 0.000 0.253 91 G HA3 -0.340 3.620 3.960 0.001 0.000 0.253 91 G C 0.826 175.760 174.900 0.057 0.000 0.979 91 G CA 0.874 46.013 45.100 0.064 0.000 0.641 91 G HN 0.691 nan 8.290 nan 0.000 0.530 92 T N -2.571 112.017 114.554 0.057 0.000 3.004 92 T HA 0.554 4.904 4.350 0.001 0.000 0.243 92 T C 1.145 175.784 174.700 -0.102 0.000 1.020 92 T CA 0.740 62.813 62.100 -0.046 0.000 1.145 92 T CB 0.168 69.005 68.868 -0.051 0.000 0.876 92 T HN 0.211 nan 8.240 nan 0.000 0.449 93 F N 1.339 121.370 119.950 0.135 0.000 2.403 93 F HA 0.653 5.181 4.527 0.001 0.000 0.326 93 F C 1.848 177.690 175.800 0.070 0.000 1.099 93 F CA -0.138 57.928 58.000 0.109 0.000 1.036 93 F CB 0.731 39.804 39.000 0.123 0.000 1.336 93 F HN 0.409 nan 8.300 nan 0.000 0.497 94 G N 0.096 109.077 108.800 0.301 0.000 2.179 94 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 94 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 94 G C 0.497 175.469 174.900 0.120 0.000 0.990 94 G CA 0.285 45.483 45.100 0.163 0.000 0.646 94 G HN 0.712 nan 8.290 nan 0.000 0.517 95 D N -0.055 120.423 120.400 0.129 0.000 2.367 95 D HA 0.108 4.749 4.640 0.001 0.000 0.207 95 D C 1.034 177.389 176.300 0.092 0.000 1.034 95 D CA 0.690 54.748 54.000 0.096 0.000 0.861 95 D CB 0.374 41.226 40.800 0.087 0.000 0.943 95 D HN 0.803 nan 8.370 nan 0.000 0.515 96 R N -0.053 120.511 120.500 0.107 0.000 2.710 96 R HA 0.409 4.750 4.340 0.001 0.000 0.270 96 R C 0.697 177.048 176.300 0.086 0.000 1.021 96 R CA -0.945 55.209 56.100 0.091 0.000 0.889 96 R CB 0.986 31.343 30.300 0.094 0.000 1.243 96 R HN -0.200 nan 8.270 nan 0.000 0.464 97 R N 0.068 120.608 120.500 0.066 0.000 2.193 97 R HA 0.002 4.342 4.340 0.001 0.000 0.213 97 R C -0.616 175.715 176.300 0.052 0.000 1.055 97 R CA 0.990 57.123 56.100 0.055 0.000 0.995 97 R CB -0.185 30.141 30.300 0.043 0.000 0.893 97 R HN 0.692 nan 8.270 nan 0.000 0.459 98 D N 2.449 122.881 120.400 0.053 0.000 2.485 98 D HA 0.262 4.902 4.640 0.001 0.000 0.256 98 D C -2.404 173.912 176.300 0.026 0.000 1.141 98 D CA -2.519 51.502 54.000 0.036 0.000 0.942 98 D CB 1.070 41.893 40.800 0.039 0.000 1.003 98 D HN 0.106 nan 8.370 nan 0.000 0.507 99 P HA 0.105 nan 4.420 nan 0.000 0.272 99 P C -0.336 176.916 177.300 -0.080 0.000 1.223 99 P CA -0.134 63.008 63.100 0.070 0.000 0.784 99 P CB 1.114 32.887 31.700 0.121 0.000 0.923 100 S N 1.208 116.876 115.700 -0.053 0.000 2.564 100 S HA 0.683 5.153 4.470 0.001 0.000 0.274 100 S C -0.635 173.912 174.600 -0.088 0.000 1.124 100 S CA -0.910 57.195 58.200 -0.160 0.000 0.869 100 S CB 1.092 64.141 63.200 -0.252 0.000 1.105 100 S HN 0.315 nan 8.310 nan 0.000 0.472 101 I N 1.908 122.457 120.570 -0.034 0.000 2.382 101 I HA 0.399 4.570 4.170 0.001 0.000 0.286 101 I C -0.508 175.667 176.117 0.096 0.000 1.002 101 I CA -0.343 60.976 61.300 0.032 0.000 1.135 101 I CB 2.057 40.093 38.000 0.059 0.000 1.288 101 I HN 0.631 nan 8.210 nan 0.000 0.448 102 T N 7.063 121.645 114.554 0.046 0.000 2.823 102 T HA 0.639 4.990 4.350 0.001 0.000 0.279 102 T C -0.194 174.565 174.700 0.099 0.000 0.998 102 T CA -0.353 61.804 62.100 0.094 0.000 0.994 102 T CB 1.429 70.395 68.868 0.163 0.000 0.960 102 T HN 0.270 nan 8.240 nan 0.000 0.448 103 I N 2.712 123.327 120.570 0.075 0.000 2.436 103 I HA 0.456 4.627 4.170 0.001 0.000 0.289 103 I C -1.094 175.060 176.117 0.063 0.000 1.010 103 I CA -0.791 60.554 61.300 0.075 0.000 1.098 103 I CB 1.630 39.641 38.000 0.017 0.000 1.266 103 I HN 0.507 nan 8.210 nan 0.000 0.434 104 F N 4.248 124.211 119.950 0.022 0.000 2.402 104 F HA 0.272 4.800 4.527 0.001 0.000 0.355 104 F C 0.238 175.972 175.800 -0.109 0.000 1.123 104 F CA -0.594 57.374 58.000 -0.053 0.000 1.021 104 F CB 1.209 40.186 39.000 -0.039 0.000 1.160 104 F HN 0.434 nan 8.300 nan 0.000 0.451 105 D N 3.868 124.285 120.400 0.027 0.000 2.304 105 D HA 0.204 4.844 4.640 0.001 0.000 0.250 105 D C -0.650 175.501 176.300 -0.248 0.000 1.107 105 D CA 0.122 54.138 54.000 0.027 0.000 0.885 105 D CB 0.500 41.358 40.800 0.097 0.000 1.192 105 D HN 0.430 nan 8.370 nan 0.000 0.436 106 H N 2.313 121.436 119.070 0.088 0.000 2.907 106 H HA 0.229 4.785 4.556 0.001 0.000 0.361 106 H C -1.757 173.550 175.328 -0.035 0.000 1.194 106 H CA -1.775 54.303 56.048 0.049 0.000 1.152 106 H CB 1.248 31.042 29.762 0.053 0.000 1.867 106 H HN 0.279 nan 8.280 nan 0.000 0.561 107 P HA -0.179 nan 4.420 nan 0.000 0.215 107 P C 0.801 178.085 177.300 -0.027 0.000 1.163 107 P CA 1.998 65.112 63.100 0.024 0.000 0.894 107 P CB 0.299 32.013 31.700 0.024 0.000 0.791 108 D N -2.132 118.252 120.400 -0.027 0.000 2.398 108 D HA 0.039 4.679 4.640 0.001 0.000 0.210 108 D C 0.664 176.911 176.300 -0.089 0.000 1.094 108 D CA 0.080 54.042 54.000 -0.063 0.000 0.839 108 D CB 0.170 40.935 40.800 -0.058 0.000 0.963 108 D HN 0.291 nan 8.370 nan 0.000 0.506 109 R N -1.790 118.666 120.500 -0.072 0.000 2.733 109 R HA 0.499 4.839 4.340 0.001 0.000 0.272 109 R C -1.761 174.540 176.300 0.001 0.000 1.029 109 R CA -0.931 55.145 56.100 -0.041 0.000 0.888 109 R CB 0.443 30.773 30.300 0.049 0.000 1.251 109 R HN -0.205 nan 8.270 nan 0.000 0.464 110 Y N 0.578 121.029 120.300 0.253 0.000 2.335 110 Y HA 0.310 4.860 4.550 0.001 0.000 0.338 110 Y C 0.013 176.009 175.900 0.161 0.000 0.977 110 Y CA -0.634 57.592 58.100 0.210 0.000 1.114 110 Y CB 2.155 40.709 38.460 0.156 0.000 1.182 110 Y HN 0.501 nan 8.280 nan 0.000 0.463 111 Q N 3.993 123.998 119.800 0.341 0.000 2.296 111 Q HA 0.551 4.892 4.340 0.001 0.000 0.257 111 Q C -1.356 174.634 176.000 -0.018 0.000 0.942 111 Q CA -0.383 55.417 55.803 -0.003 0.000 0.939 111 Q CB 0.677 29.485 28.738 0.117 0.000 1.198 111 Q HN 0.712 nan 8.270 nan 0.000 0.429 112 I N 4.656 125.110 120.570 -0.193 0.000 2.378 112 I HA 0.360 4.530 4.170 0.001 0.000 0.291 112 I C -0.353 175.676 176.117 -0.146 0.000 0.992 112 I CA -0.404 60.812 61.300 -0.140 0.000 1.154 112 I CB 1.553 39.412 38.000 -0.236 0.000 1.315 112 I HN 0.554 nan 8.210 nan 0.000 0.448 113 M N 6.415 125.973 119.600 -0.070 0.000 2.456 113 M HA 0.551 5.032 4.480 0.001 0.000 0.324 113 M C -1.049 175.168 176.300 -0.138 0.000 1.124 113 M CA -0.772 54.485 55.300 -0.071 0.000 0.959 113 M CB 2.598 35.228 32.600 0.051 0.000 1.692 113 M HN 0.284 nan 8.290 nan 0.000 0.444 114 I N 2.802 123.252 120.570 -0.200 0.000 2.355 114 I HA 0.215 4.385 4.170 0.001 0.000 0.288 114 I C -0.318 175.650 176.117 -0.249 0.000 0.999 114 I CA -0.201 60.921 61.300 -0.296 0.000 1.163 114 I CB 1.229 38.932 38.000 -0.495 0.000 1.316 114 I HN 0.745 nan 8.210 nan 0.000 0.454 115 D N 6.570 126.793 120.400 -0.294 0.000 2.708 115 D HA -0.274 4.367 4.640 0.001 0.000 0.236 115 D C -0.058 176.084 176.300 -0.263 0.000 1.146 115 D CA 0.893 54.688 54.000 -0.341 0.000 0.662 115 D CB -1.257 39.493 40.800 -0.083 0.000 1.059 115 D HN 0.606 nan 8.370 nan 0.000 0.428 116 Y N -3.127 117.189 120.300 0.028 0.000 4.490 116 Y HA -0.323 4.227 4.550 0.000 0.000 0.233 116 Y C 0.644 176.557 175.900 0.022 0.000 1.101 116 Y CA 0.944 59.067 58.100 0.038 0.000 2.010 116 Y CB -2.152 36.337 38.460 0.049 0.000 1.622 116 Y HN 0.269 nan 8.280 nan 0.000 0.675 117 K N 0.061 120.499 120.400 0.063 0.000 2.463 117 K HA 0.486 4.807 4.320 0.001 0.000 0.255 117 K C 0.050 176.636 176.600 -0.024 0.000 0.942 117 K CA -0.707 55.599 56.287 0.032 0.000 0.814 117 K CB 1.663 34.171 32.500 0.013 0.000 1.122 117 K HN -0.085 nan 8.250 nan 0.000 0.425 118 T N 1.749 116.285 114.554 -0.028 0.000 2.867 118 T HA 0.014 4.364 4.350 0.001 0.000 0.297 118 T C 1.288 175.938 174.700 -0.084 0.000 0.989 118 T CA -0.108 61.932 62.100 -0.100 0.000 1.159 118 T CB 0.455 69.237 68.868 -0.142 0.000 0.928 118 T HN 0.533 nan 8.240 nan 0.000 0.538 119 V N 0.976 120.824 119.914 -0.110 0.000 3.548 119 V HA 0.534 4.655 4.120 0.001 0.000 0.279 119 V C -0.300 175.849 176.094 0.092 0.000 1.446 119 V CA -0.067 62.216 62.300 -0.029 0.000 1.023 119 V CB -0.478 31.293 31.823 -0.087 0.000 0.820 119 V HN 0.748 nan 8.190 nan 0.000 0.438 120 Y N -0.613 119.542 120.300 -0.241 0.000 2.687 120 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 120 Y C -2.215 173.469 175.900 -0.360 0.000 1.189 120 Y CA -1.727 56.247 58.100 -0.209 0.000 1.097 120 Y CB 1.551 39.858 38.460 -0.256 0.000 1.342 120 Y HN 0.080 nan 8.280 nan 0.000 0.461 121 Y N 4.057 123.979 120.300 -0.630 0.000 2.326 121 Y HA 0.403 4.953 4.550 0.001 0.000 0.329 121 Y C -1.362 174.243 175.900 -0.492 0.000 0.973 121 Y CA -0.844 57.024 58.100 -0.386 0.000 1.162 121 Y CB 1.405 39.674 38.460 -0.317 0.000 1.147 121 Y HN 0.528 nan 8.280 nan 0.000 0.456 122 Y N 4.254 124.492 120.300 -0.104 0.000 2.331 122 Y HA 0.437 4.987 4.550 0.001 0.000 0.338 122 Y C -0.282 175.670 175.900 0.087 0.000 0.976 122 Y CA -1.238 56.888 58.100 0.044 0.000 1.137 122 Y CB 0.708 39.249 38.460 0.135 0.000 1.172 122 Y HN 0.453 nan 8.280 nan 0.000 0.478 123 K N 5.978 126.193 120.400 -0.309 0.000 2.412 123 K HA 0.108 4.429 4.320 0.001 0.000 0.281 123 K C -0.259 176.188 176.600 -0.254 0.000 1.027 123 K CA -0.204 55.937 56.287 -0.242 0.000 0.989 123 K CB 0.626 32.990 32.500 -0.227 0.000 0.935 123 K HN 0.614 nan 8.250 nan 0.000 0.475 124 K N 2.387 122.738 120.400 -0.082 0.000 2.414 124 K HA -0.003 4.317 4.320 0.001 0.000 0.272 124 K C 0.853 177.462 176.600 0.014 0.000 0.993 124 K CA 0.427 56.726 56.287 0.021 0.000 0.964 124 K CB 0.699 33.157 32.500 -0.070 0.000 0.925 124 K HN 0.523 nan 8.250 nan 0.000 0.487 125 R N 1.157 121.724 120.500 0.112 0.000 2.350 125 R HA 0.224 4.564 4.340 0.001 0.000 0.199 125 R C 0.191 176.549 176.300 0.098 0.000 0.876 125 R CA 0.005 56.156 56.100 0.085 0.000 1.062 125 R CB 0.362 30.734 30.300 0.120 0.000 1.263 125 R HN 0.371 nan 8.270 nan 0.000 0.641 126 L N 1.287 122.592 121.223 0.137 0.000 2.334 126 L HA 0.398 4.738 4.340 0.001 0.000 0.270 126 L C -0.202 176.729 176.870 0.102 0.000 1.018 126 L CA -0.884 54.027 54.840 0.117 0.000 0.811 126 L CB 1.743 43.885 42.059 0.138 0.000 1.271 126 L HN -0.024 nan 8.230 nan 0.000 0.443 127 E N 0.326 120.574 120.200 0.081 0.000 2.283 127 E HA 0.625 4.975 4.350 0.001 0.000 0.267 127 E C -0.144 176.499 176.600 0.072 0.000 1.045 127 E CA -0.390 56.049 56.400 0.065 0.000 0.884 127 E CB 1.433 31.162 29.700 0.049 0.000 1.106 127 E HN 0.788 nan 8.360 nan 0.000 0.408 128 G N 1.080 109.917 108.800 0.063 0.000 2.650 128 G HA2 -0.176 3.784 3.960 0.001 0.000 0.686 128 G HA3 -0.176 3.784 3.960 0.001 0.000 0.686 128 G C -0.822 174.126 174.900 0.081 0.000 1.205 128 G CA -0.973 44.165 45.100 0.063 0.000 0.781 128 G HN 0.398 nan 8.290 nan 0.000 0.648 129 R N -0.547 119.996 120.500 0.072 0.000 2.531 129 R HA 0.506 4.846 4.340 0.001 0.000 0.273 129 R C 0.861 177.215 176.300 0.090 0.000 1.070 129 R CA -0.008 56.144 56.100 0.087 0.000 1.112 129 R CB 1.222 31.564 30.300 0.071 0.000 1.049 129 R HN 0.781 nan 8.270 nan 0.000 0.508 130 C N 1.899 121.263 119.300 0.107 0.000 2.632 130 C HA 0.102 4.563 4.460 0.001 0.000 0.415 130 C C 0.826 175.843 174.990 0.044 0.000 1.332 130 C CA 0.158 59.225 59.018 0.082 0.000 1.874 130 C CB -0.589 27.202 27.740 0.085 0.000 2.596 130 C HN 0.843 nan 8.230 nan 0.000 0.590 131 E N 2.136 122.350 120.200 0.023 0.000 2.676 131 E HA 0.189 4.539 4.350 0.001 0.000 0.225 131 E C -0.417 176.166 176.600 -0.030 0.000 0.944 131 E CA 0.115 56.515 56.400 -0.000 0.000 1.156 131 E CB 0.567 30.269 29.700 0.004 0.000 1.117 131 E HN 0.689 nan 8.360 nan 0.000 0.523 132 K N 0.467 120.853 120.400 -0.023 0.000 2.556 132 K HA 0.515 4.836 4.320 0.001 0.000 0.274 132 K C -1.242 175.353 176.600 -0.008 0.000 0.966 132 K CA -0.906 55.360 56.287 -0.036 0.000 0.865 132 K CB 3.001 35.492 32.500 -0.014 0.000 1.444 132 K HN -0.074 nan 8.250 nan 0.000 0.433 133 V N -1.758 118.154 119.914 -0.003 0.000 2.841 133 V HA 0.842 4.963 4.120 0.001 0.000 0.310 133 V C -0.744 175.410 176.094 0.099 0.000 1.090 133 V CA -0.608 61.742 62.300 0.084 0.000 0.930 133 V CB 1.612 33.516 31.823 0.135 0.000 1.014 133 V HN 0.906 nan 8.190 nan 0.000 0.425 134 S N 3.141 118.916 115.700 0.125 0.000 2.599 134 S HA 0.834 5.304 4.470 0.001 0.000 0.287 134 S C -1.480 173.225 174.600 0.174 0.000 1.105 134 S CA -0.653 57.625 58.200 0.129 0.000 0.899 134 S CB 2.350 65.607 63.200 0.095 0.000 1.100 134 S HN 1.673 nan 8.310 nan 0.000 0.482 135 Y N 1.545 121.856 120.300 0.017 0.000 2.327 135 Y HA 0.642 5.192 4.550 0.001 0.000 0.325 135 Y C -1.259 174.641 175.900 0.001 0.000 0.999 135 Y CA -1.348 56.751 58.100 -0.002 0.000 1.195 135 Y CB 0.911 39.392 38.460 0.035 0.000 1.132 135 Y HN 0.781 nan 8.280 nan 0.000 0.455 136 K N 6.617 127.050 120.400 0.054 0.000 2.443 136 K HA 0.639 4.959 4.320 0.001 0.000 0.251 136 K C -1.514 175.024 176.600 -0.103 0.000 0.972 136 K CA -0.902 55.344 56.287 -0.068 0.000 0.833 136 K CB 3.381 35.890 32.500 0.013 0.000 1.317 136 K HN 0.817 nan 8.250 nan 0.000 0.441 137 I N 0.641 121.139 120.570 -0.119 0.000 2.918 137 I HA 0.274 4.444 4.170 0.001 0.000 0.301 137 I C -1.261 174.812 176.117 -0.074 0.000 1.312 137 I CA -0.808 60.429 61.300 -0.106 0.000 1.007 137 I CB 2.257 40.161 38.000 -0.160 0.000 1.281 137 I HN 0.408 nan 8.210 nan 0.000 0.440 138 N N 4.684 123.348 118.700 -0.060 0.000 2.520 138 N HA 0.088 4.828 4.740 0.001 0.000 0.273 138 N C -0.560 174.918 175.510 -0.054 0.000 1.155 138 N CA -0.027 52.995 53.050 -0.048 0.000 0.967 138 N CB 0.797 39.259 38.487 -0.041 0.000 1.092 138 N HN 0.568 nan 8.380 nan 0.000 0.457 139 E N 0.576 120.748 120.200 -0.046 0.000 2.829 139 E HA -0.100 4.251 4.350 0.001 0.000 0.264 139 E C 0.890 177.463 176.600 -0.045 0.000 0.922 139 E CA 1.020 57.394 56.400 -0.044 0.000 0.960 139 E CB 0.037 29.716 29.700 -0.035 0.000 0.918 139 E HN 0.794 nan 8.360 nan 0.000 0.497 140 G N 3.119 111.891 108.800 -0.046 0.000 2.212 140 G HA2 -0.331 3.629 3.960 0.001 0.000 0.266 140 G HA3 -0.331 3.629 3.960 0.001 0.000 0.266 140 G C 0.170 175.040 174.900 -0.050 0.000 0.978 140 G CA 0.684 45.758 45.100 -0.043 0.000 0.632 140 G HN 0.593 nan 8.290 nan 0.000 0.537 141 Q N -0.100 119.664 119.800 -0.060 0.000 2.185 141 Q HA 0.635 4.976 4.340 0.001 0.000 0.225 141 Q C -0.488 175.467 176.000 -0.075 0.000 0.983 141 Q CA -0.081 55.682 55.803 -0.067 0.000 0.950 141 Q CB 1.049 29.742 28.738 -0.075 0.000 1.176 141 Q HN 0.189 nan 8.270 nan 0.000 0.510 142 T N 2.634 117.141 114.554 -0.078 0.000 2.812 142 T HA 0.390 4.740 4.350 0.001 0.000 0.282 142 T C -2.392 172.247 174.700 -0.100 0.000 0.990 142 T CA -1.294 60.759 62.100 -0.079 0.000 0.960 142 T CB 1.375 70.205 68.868 -0.063 0.000 0.948 142 T HN 0.421 nan 8.240 nan 0.000 0.438 143 P HA 0.209 nan 4.420 nan 0.000 0.272 143 P C -2.185 175.003 177.300 -0.187 0.000 1.240 143 P CA -1.242 61.786 63.100 -0.120 0.000 0.791 143 P CB 0.540 32.226 31.700 -0.023 0.000 0.978 144 P HA 0.133 nan 4.420 nan 0.000 0.255 144 P C -0.256 176.697 177.300 -0.578 0.000 1.248 144 P CA 0.696 63.453 63.100 -0.573 0.000 0.807 144 P CB 0.190 31.382 31.700 -0.846 0.000 1.150 145 F N -0.157 119.763 119.950 -0.050 0.000 2.764 145 F HA 0.357 4.884 4.527 0.001 0.000 0.347 145 F C 1.108 176.930 175.800 0.038 0.000 1.151 145 F CA -1.464 56.515 58.000 -0.036 0.000 1.021 145 F CB -0.256 38.717 39.000 -0.046 0.000 1.438 145 F HN -0.349 nan 8.300 nan 0.000 0.516 146 S N -0.129 115.737 115.700 0.276 0.000 2.576 146 S HA 0.093 4.563 4.470 0.001 0.000 0.272 146 S C 0.375 175.129 174.600 0.257 0.000 1.352 146 S CA -0.163 58.148 58.200 0.185 0.000 1.021 146 S CB 0.403 63.679 63.200 0.127 0.000 0.887 146 S HN 0.634 nan 8.310 nan 0.000 0.542 147 D N -0.603 119.903 120.400 0.177 0.000 2.352 147 D HA 0.077 4.717 4.640 0.001 0.000 0.232 147 D C -0.013 176.421 176.300 0.222 0.000 1.055 147 D CA -0.051 54.050 54.000 0.168 0.000 0.891 147 D CB -0.403 40.432 40.800 0.058 0.000 0.897 147 D HN 0.263 nan 8.370 nan 0.000 0.529 148 V N 0.333 120.386 119.914 0.232 0.000 2.808 148 V HA 0.396 4.517 4.120 0.001 0.000 0.308 148 V C -0.464 175.718 176.094 0.148 0.000 1.099 148 V CA -0.907 61.510 62.300 0.194 0.000 0.920 148 V CB 2.272 34.167 31.823 0.119 0.000 1.014 148 V HN 0.044 nan 8.190 nan 0.000 0.425 149 L N 2.599 123.878 121.223 0.093 0.000 2.323 149 L HA 0.886 5.227 4.340 0.001 0.000 0.265 149 L C 0.541 177.395 176.870 -0.028 0.000 1.012 149 L CA -0.693 54.139 54.840 -0.013 0.000 0.820 149 L CB 2.221 44.193 42.059 -0.146 0.000 1.334 149 L HN 0.774 nan 8.230 nan 0.000 0.427 150 G N 0.739 109.528 108.800 -0.017 0.000 2.343 150 G HA2 0.577 4.538 3.960 0.001 0.000 0.319 150 G HA3 0.577 4.538 3.960 0.001 0.000 0.319 150 G C -1.069 173.731 174.900 -0.166 0.000 1.126 150 G CA -0.279 44.790 45.100 -0.051 0.000 0.889 150 G HN 0.250 nan 8.290 nan 0.000 0.457 151 V N 2.129 121.799 119.914 -0.406 0.000 2.444 151 V HA 0.546 4.666 4.120 0.001 0.000 0.294 151 V C -0.046 175.881 176.094 -0.280 0.000 1.022 151 V CA -0.574 61.495 62.300 -0.384 0.000 0.850 151 V CB 1.787 33.350 31.823 -0.434 0.000 0.992 151 V HN 0.783 nan 8.190 nan 0.000 0.426 152 T N 4.244 118.689 114.554 -0.181 0.000 2.829 152 T HA 0.636 4.987 4.350 0.001 0.000 0.280 152 T C -0.486 174.129 174.700 -0.142 0.000 0.999 152 T CA -0.457 61.603 62.100 -0.066 0.000 0.983 152 T CB 1.876 70.764 68.868 0.033 0.000 0.968 152 T HN 0.321 nan 8.240 nan 0.000 0.446 153 V N 5.201 125.054 119.914 -0.103 0.000 2.417 153 V HA 0.771 4.891 4.120 0.001 0.000 0.291 153 V C -0.437 175.543 176.094 -0.190 0.000 1.024 153 V CA -0.718 61.480 62.300 -0.170 0.000 0.861 153 V CB 0.835 32.602 31.823 -0.094 0.000 0.985 153 V HN 0.814 nan 8.190 nan 0.000 0.436 154 L N 3.037 124.057 121.223 -0.339 0.000 2.630 154 L HA 0.808 5.149 4.340 0.001 0.000 0.258 154 L C -1.683 174.856 176.870 -0.551 0.000 1.072 154 L CA -0.917 53.751 54.840 -0.288 0.000 0.885 154 L CB 1.820 43.798 42.059 -0.135 0.000 1.502 154 L HN 0.402 nan 8.230 nan 0.000 0.406 155 Y N -0.721 119.554 120.300 -0.042 0.000 2.524 155 Y HA 0.483 5.034 4.550 0.001 0.000 0.344 155 Y C 0.678 176.603 175.900 0.043 0.000 1.012 155 Y CA -0.471 57.629 58.100 0.000 0.000 1.068 155 Y CB 1.548 40.022 38.460 0.024 0.000 1.249 155 Y HN 0.621 nan 8.280 nan 0.000 0.468 156 F N 1.633 121.650 119.950 0.111 0.000 2.115 156 F HA -0.335 4.193 4.527 0.001 0.000 0.300 156 F C 2.184 178.034 175.800 0.082 0.000 1.092 156 F CA 2.202 60.258 58.000 0.093 0.000 1.245 156 F CB -0.417 38.666 39.000 0.139 0.000 0.995 156 F HN 0.652 nan 8.300 nan 0.000 0.481 157 A N 0.015 122.953 122.820 0.195 0.000 1.978 157 A HA -0.244 4.077 4.320 0.001 0.000 0.220 157 A C 2.102 179.682 177.584 -0.007 0.000 1.170 157 A CA 1.938 54.025 52.037 0.083 0.000 0.636 157 A CB -0.811 18.247 19.000 0.097 0.000 0.810 157 A HN 0.495 nan 8.150 nan 0.000 0.448 158 N N 0.303 119.010 118.700 0.012 0.000 2.058 158 N HA -0.115 4.625 4.740 0.001 0.000 0.191 158 N C 1.217 176.670 175.510 -0.094 0.000 1.037 158 N CA 1.851 54.888 53.050 -0.021 0.000 0.848 158 N CB -0.781 37.713 38.487 0.012 0.000 1.021 158 N HN 0.499 nan 8.380 nan 0.000 0.422 159 V N -1.099 118.712 119.914 -0.171 0.000 2.248 159 V HA 0.453 4.573 4.120 0.001 0.000 0.309 159 V C 0.054 175.967 176.094 -0.301 0.000 1.722 159 V CA -0.208 61.955 62.300 -0.229 0.000 1.693 159 V CB -1.140 30.525 31.823 -0.263 0.000 1.470 159 V HN 0.064 nan 8.190 nan 0.000 0.518 160 M N 2.414 121.894 119.600 -0.200 0.000 2.660 160 M HA 0.522 5.002 4.480 0.001 0.000 0.281 160 M C -3.049 173.200 176.300 -0.084 0.000 1.131 160 M CA -1.242 53.961 55.300 -0.162 0.000 0.858 160 M CB 2.421 34.903 32.600 -0.197 0.000 1.732 160 M HN 0.073 nan 8.290 nan 0.000 0.516 161 P HA 0.447 nan 4.420 nan 0.000 0.262 161 P C -0.760 176.526 177.300 -0.023 0.000 1.199 161 P CA 0.204 63.283 63.100 -0.035 0.000 0.763 161 P CB 0.666 32.351 31.700 -0.025 0.000 0.790 162 R N 1.274 121.761 120.500 -0.022 0.000 4.153 162 R HA 0.430 4.771 4.340 0.001 0.000 0.215 162 R C -1.920 174.373 176.300 -0.012 0.000 0.827 162 R CA 0.370 56.462 56.100 -0.013 0.000 0.721 162 R CB -0.966 29.331 30.300 -0.005 0.000 1.414 162 R HN 0.590 nan 8.270 nan 0.000 0.454 163 A N 0.000 122.815 122.820 -0.008 0.000 2.254 163 A HA 0.000 4.320 4.320 0.001 0.000 0.244 163 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 163 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486