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 3dql_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 -1 P HA -0.114 nan 4.420 nan 0.000 0.223 -1 P C 1.469 178.749 177.300 -0.034 0.000 1.144 -1 P CA 0.505 63.588 63.100 -0.029 0.000 0.783 -1 P CB 0.247 31.932 31.700 -0.025 0.000 0.771 0 M N 0.023 119.600 119.600 -0.039 0.000 2.098 0 M HA -0.073 4.405 4.480 -0.003 0.000 0.262 0 M C 1.938 178.206 176.300 -0.054 0.000 1.072 0 M CA 1.726 56.998 55.300 -0.047 0.000 1.133 0 M CB -1.321 31.247 32.600 -0.052 0.000 1.344 0 M HN -0.303 nan 8.290 nan 0.000 0.414 1 V N -0.270 119.608 119.914 -0.060 0.000 2.392 1 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 1 V C 2.591 178.661 176.094 -0.039 0.000 1.059 1 V CA 2.065 64.328 62.300 -0.062 0.000 1.051 1 V CB -1.207 30.575 31.823 -0.068 0.000 0.658 1 V HN 0.700 nan 8.190 nan 0.000 0.455 2 S N -0.419 115.261 115.700 -0.033 0.000 2.356 2 S HA -0.279 4.189 4.470 -0.003 0.000 0.223 2 S C 2.176 176.762 174.600 -0.024 0.000 1.032 2 S CA 2.152 60.337 58.200 -0.025 0.000 1.005 2 S CB -0.328 62.856 63.200 -0.026 0.000 0.867 2 S HN 0.683 nan 8.310 nan 0.000 0.449 3 K N 0.226 120.608 120.400 -0.030 0.000 2.147 3 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 3 K C 2.037 178.627 176.600 -0.016 0.000 1.049 3 K CA 1.567 57.834 56.287 -0.035 0.000 0.936 3 K CB -0.792 31.685 32.500 -0.039 0.000 0.722 3 K HN 0.429 nan 8.250 nan 0.000 0.446 4 G N 0.932 109.741 108.800 0.015 0.000 2.394 4 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.215 4 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.215 4 G C 1.187 176.170 174.900 0.139 0.000 1.165 4 G CA 0.483 45.644 45.100 0.102 0.000 0.784 4 G HN 0.416 nan 8.290 nan 0.000 0.535 5 E N 0.420 120.654 120.200 0.057 0.000 2.085 5 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 5 E C 2.342 178.969 176.600 0.045 0.000 0.994 5 E CA 1.103 57.537 56.400 0.057 0.000 0.801 5 E CB -0.075 29.635 29.700 0.016 0.000 0.743 5 E HN 0.538 nan 8.360 nan 0.000 0.453 6 E N 0.040 120.240 120.200 -0.000 0.000 2.347 6 E HA -0.096 4.252 4.350 -0.003 0.000 0.196 6 E C 1.898 178.436 176.600 -0.103 0.000 1.008 6 E CA 0.340 56.715 56.400 -0.043 0.000 0.852 6 E CB 0.165 29.831 29.700 -0.057 0.000 0.783 6 E HN 0.280 nan 8.360 nan 0.000 0.505 7 L N -0.934 120.211 121.223 -0.131 0.000 2.307 7 L HA 0.040 4.378 4.340 -0.003 0.000 0.211 7 L C 1.107 177.693 176.870 -0.473 0.000 1.099 7 L CA 0.540 55.135 54.840 -0.408 0.000 0.816 7 L CB 0.223 41.922 42.059 -0.601 0.000 0.952 7 L HN 0.100 nan 8.230 nan 0.000 0.455 8 F N -1.209 118.751 119.950 0.017 0.000 2.654 8 F HA 0.055 4.581 4.527 -0.002 0.000 0.303 8 F C 2.167 178.015 175.800 0.081 0.000 1.099 8 F CA 0.123 58.166 58.000 0.071 0.000 1.270 8 F CB -0.069 38.934 39.000 0.005 0.000 1.024 8 F HN -0.021 nan 8.300 nan 0.000 0.548 9 T N -2.625 112.019 114.554 0.150 0.000 2.904 9 T HA 0.135 4.483 4.350 -0.003 0.000 0.267 9 T C 1.486 176.258 174.700 0.120 0.000 1.059 9 T CA 0.989 63.156 62.100 0.112 0.000 1.137 9 T CB -0.380 68.522 68.868 0.057 0.000 0.879 9 T HN 0.213 nan 8.240 nan 0.000 0.467 10 G N 0.707 109.583 108.800 0.126 0.000 2.940 10 G HA2 0.548 4.507 3.960 -0.003 0.000 0.164 10 G HA3 0.548 4.507 3.960 -0.003 0.000 0.164 10 G C -0.975 174.033 174.900 0.180 0.000 1.326 10 G CA -0.638 44.544 45.100 0.137 0.000 1.020 10 G HN 0.256 nan 8.290 nan 0.000 0.586 11 V N 0.536 120.536 119.914 0.143 0.000 2.432 11 V HA 0.388 4.506 4.120 -0.003 0.000 0.275 11 V C -0.201 175.974 176.094 0.135 0.000 1.043 11 V CA -0.388 61.993 62.300 0.135 0.000 0.925 11 V CB 1.113 32.983 31.823 0.078 0.000 0.985 11 V HN 0.328 nan 8.190 nan 0.000 0.466 12 V N 8.322 128.354 119.914 0.197 0.000 2.370 12 V HA 0.369 4.487 4.120 -0.003 0.000 0.283 12 V C -2.052 174.111 176.094 0.114 0.000 1.023 12 V CA -1.924 60.513 62.300 0.228 0.000 0.857 12 V CB 1.778 33.879 31.823 0.463 0.000 0.985 12 V HN 0.734 nan 8.190 nan 0.000 0.443 13 P HA 0.297 nan 4.420 nan 0.000 0.269 13 P C -0.767 176.535 177.300 0.003 0.000 1.209 13 P CA 0.185 63.290 63.100 0.008 0.000 0.776 13 P CB 1.054 32.762 31.700 0.015 0.000 0.876 14 I N 1.833 122.366 120.570 -0.062 0.000 2.730 14 I HA 0.428 4.596 4.170 -0.003 0.000 0.298 14 I C -0.425 175.652 176.117 -0.066 0.000 1.089 14 I CA -1.107 60.160 61.300 -0.054 0.000 1.041 14 I CB 2.197 40.131 38.000 -0.111 0.000 1.235 14 I HN 0.158 nan 8.210 nan 0.000 0.423 15 L N 6.491 127.695 121.223 -0.032 0.000 2.386 15 L HA 0.745 5.083 4.340 -0.003 0.000 0.271 15 L C -1.308 175.575 176.870 0.022 0.000 0.993 15 L CA -0.455 54.370 54.840 -0.025 0.000 0.819 15 L CB 1.980 44.032 42.059 -0.012 0.000 1.294 15 L HN 0.331 nan 8.230 nan 0.000 0.414 16 V N 3.918 123.858 119.914 0.043 0.000 2.656 16 V HA 0.684 4.802 4.120 -0.003 0.000 0.307 16 V C -0.941 175.238 176.094 0.143 0.000 1.051 16 V CA -0.625 61.764 62.300 0.147 0.000 0.893 16 V CB 1.956 33.953 31.823 0.289 0.000 0.999 16 V HN 0.723 nan 8.190 nan 0.000 0.426 17 E N 4.191 124.487 120.200 0.161 0.000 2.263 17 E HA 0.555 4.903 4.350 -0.003 0.000 0.268 17 E C -1.359 175.345 176.600 0.173 0.000 0.884 17 E CA -0.492 55.994 56.400 0.143 0.000 0.766 17 E CB 3.210 32.962 29.700 0.087 0.000 1.196 17 E HN 0.604 nan 8.360 nan 0.000 0.416 18 L N 2.363 123.703 121.223 0.195 0.000 2.381 18 L HA 0.475 4.813 4.340 -0.003 0.000 0.274 18 L C -1.275 175.610 176.870 0.025 0.000 0.988 18 L CA -0.589 54.348 54.840 0.163 0.000 0.824 18 L CB 1.483 43.749 42.059 0.345 0.000 1.263 18 L HN 0.223 nan 8.230 nan 0.000 0.410 19 D N 3.875 124.229 120.400 -0.076 0.000 2.303 19 D HA 0.590 5.228 4.640 -0.003 0.000 0.236 19 D C -0.266 175.805 176.300 -0.382 0.000 1.068 19 D CA 0.065 53.949 54.000 -0.193 0.000 0.830 19 D CB 2.136 42.867 40.800 -0.116 0.000 1.109 19 D HN 0.706 nan 8.370 nan 0.000 0.496 20 G N 1.006 109.349 108.800 -0.762 0.000 2.495 20 G HA2 0.479 4.437 3.960 -0.003 0.000 0.318 20 G HA3 0.479 4.437 3.960 -0.003 0.000 0.318 20 G C -1.251 173.141 174.900 -0.848 0.000 1.257 20 G CA -0.492 43.870 45.100 -1.232 0.000 0.962 20 G HN 0.279 nan 8.290 nan 0.000 0.483 21 D N 1.218 121.364 120.400 -0.424 0.000 2.478 21 D HA 0.322 4.960 4.640 -0.003 0.000 0.240 21 D C -1.161 175.156 176.300 0.029 0.000 1.364 21 D CA -0.268 53.658 54.000 -0.123 0.000 0.987 21 D CB 1.796 42.541 40.800 -0.092 0.000 1.328 21 D HN 0.175 nan 8.370 nan 0.000 0.584 22 V N 4.421 124.439 119.914 0.174 0.000 2.334 22 V HA 0.319 4.437 4.120 -0.003 0.000 0.281 22 V C 0.321 176.549 176.094 0.223 0.000 1.016 22 V CA -0.828 61.574 62.300 0.169 0.000 0.832 22 V CB 1.015 32.852 31.823 0.024 0.000 0.999 22 V HN 0.639 nan 8.190 nan 0.000 0.439 23 N N 4.002 122.840 118.700 0.229 0.000 2.721 23 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 23 N C 1.263 176.785 175.510 0.021 0.000 1.072 23 N CA 1.632 54.789 53.050 0.179 0.000 0.710 23 N CB -1.085 37.561 38.487 0.265 0.000 0.993 23 N HN 1.458 nan 8.380 nan 0.000 0.547 24 G N -1.344 107.457 108.800 0.002 0.000 2.175 24 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.265 24 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.265 24 G C -0.218 174.583 174.900 -0.165 0.000 0.979 24 G CA 0.605 45.654 45.100 -0.086 0.000 0.663 24 G HN 0.746 nan 8.290 nan 0.000 0.533 25 H N 1.240 120.341 119.070 0.052 0.000 2.934 25 H HA 0.270 4.824 4.556 -0.003 0.000 0.273 25 H C 0.723 176.147 175.328 0.160 0.000 1.121 25 H CA 0.162 56.255 56.048 0.074 0.000 1.451 25 H CB 0.473 30.256 29.762 0.035 0.000 1.469 25 H HN 0.370 nan 8.280 nan 0.000 0.476 26 K N 3.597 124.110 120.400 0.188 0.000 2.185 26 K HA 0.376 4.694 4.320 -0.003 0.000 0.271 26 K C -0.334 176.416 176.600 0.250 0.000 1.013 26 K CA -0.241 56.115 56.287 0.115 0.000 0.943 26 K CB 0.940 33.450 32.500 0.017 0.000 0.998 26 K HN 0.411 nan 8.250 nan 0.000 0.468 27 F N -2.641 117.296 119.950 -0.022 0.000 2.744 27 F HA 0.481 5.006 4.527 -0.003 0.000 0.311 27 F C -1.308 174.489 175.800 -0.005 0.000 1.144 27 F CA -1.034 56.954 58.000 -0.020 0.000 0.938 27 F CB 1.203 40.167 39.000 -0.060 0.000 1.292 27 F HN 0.251 nan 8.300 nan 0.000 0.444 28 S N 0.989 116.766 115.700 0.128 0.000 2.536 28 S HA 0.853 5.321 4.470 -0.003 0.000 0.287 28 S C -1.426 173.314 174.600 0.233 0.000 1.101 28 S CA -0.775 57.480 58.200 0.092 0.000 0.950 28 S CB 2.086 65.321 63.200 0.059 0.000 1.056 28 S HN 0.666 nan 8.310 nan 0.000 0.481 29 V N 2.052 122.119 119.914 0.255 0.000 2.638 29 V HA 0.589 4.708 4.120 -0.003 0.000 0.306 29 V C -0.452 175.786 176.094 0.241 0.000 1.052 29 V CA -0.661 61.837 62.300 0.329 0.000 0.885 29 V CB 2.162 34.283 31.823 0.496 0.000 0.999 29 V HN 0.861 nan 8.190 nan 0.000 0.424 30 S N 2.172 117.991 115.700 0.198 0.000 2.475 30 S HA 0.856 5.324 4.470 -0.003 0.000 0.298 30 S C 0.212 174.857 174.600 0.074 0.000 1.119 30 S CA -0.455 57.817 58.200 0.121 0.000 1.085 30 S CB 1.822 65.064 63.200 0.069 0.000 1.028 30 S HN 1.145 nan 8.310 nan 0.000 0.489 31 G N 1.378 110.170 108.800 -0.013 0.000 2.571 31 G HA2 0.694 4.652 3.960 -0.003 0.000 0.304 31 G HA3 0.694 4.652 3.960 -0.003 0.000 0.304 31 G C -1.513 173.216 174.900 -0.285 0.000 1.314 31 G CA -0.673 44.230 45.100 -0.329 0.000 0.975 31 G HN 0.592 nan 8.290 nan 0.000 0.485 32 E N -0.575 119.401 120.200 -0.373 0.000 2.340 32 E HA 0.715 5.063 4.350 -0.003 0.000 0.273 32 E C -0.022 176.395 176.600 -0.306 0.000 0.891 32 E CA -0.703 55.544 56.400 -0.255 0.000 0.757 32 E CB 2.761 32.358 29.700 -0.173 0.000 1.231 32 E HN 0.952 nan 8.360 nan 0.000 0.439 33 G N 1.241 109.901 108.800 -0.233 0.000 2.399 33 G HA2 0.324 4.282 3.960 -0.003 0.000 0.256 33 G HA3 0.324 4.282 3.960 -0.003 0.000 0.256 33 G C -1.706 173.074 174.900 -0.200 0.000 1.236 33 G CA -0.573 44.388 45.100 -0.231 0.000 0.914 33 G HN 0.594 nan 8.290 nan 0.000 0.482 34 E N -1.230 118.829 120.200 -0.236 0.000 2.392 34 E HA 0.620 4.968 4.350 -0.003 0.000 0.279 34 E C -0.506 175.861 176.600 -0.388 0.000 0.964 34 E CA -0.794 55.464 56.400 -0.238 0.000 0.777 34 E CB 1.778 31.399 29.700 -0.133 0.000 1.249 34 E HN 1.253 nan 8.360 nan 0.000 0.449 35 G N 0.477 108.935 108.800 -0.571 0.000 2.481 35 G HA2 0.498 4.456 3.960 -0.003 0.000 0.315 35 G HA3 0.498 4.456 3.960 -0.003 0.000 0.315 35 G C -1.480 173.381 174.900 -0.064 0.000 1.231 35 G CA -0.487 44.167 45.100 -0.743 0.000 0.968 35 G HN 0.459 nan 8.290 nan 0.000 0.482 36 D N 0.610 121.089 120.400 0.131 0.000 2.363 36 D HA 0.431 5.069 4.640 -0.003 0.000 0.258 36 D C 1.082 177.580 176.300 0.330 0.000 1.259 36 D CA -0.108 54.069 54.000 0.294 0.000 0.921 36 D CB 1.148 42.117 40.800 0.281 0.000 1.201 36 D HN 0.374 nan 8.370 nan 0.000 0.524 37 A N 1.962 125.041 122.820 0.431 0.000 2.067 37 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 37 A C 1.976 179.609 177.584 0.080 0.000 1.158 37 A CA 1.430 53.636 52.037 0.281 0.000 0.661 37 A CB -0.313 18.802 19.000 0.192 0.000 0.801 37 A HN 0.514 nan 8.150 nan 0.000 0.452 38 T N -0.773 113.771 114.554 -0.016 0.000 2.699 38 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 38 T C 1.148 175.497 174.700 -0.585 0.000 1.036 38 T CA 1.994 63.882 62.100 -0.354 0.000 1.147 38 T CB -0.454 68.085 68.868 -0.548 0.000 0.862 38 T HN 0.695 nan 8.240 nan 0.000 0.446 39 Y N 0.168 120.542 120.300 0.124 0.000 2.468 39 Y HA 0.445 4.991 4.550 -0.005 0.000 0.268 39 Y C 1.805 177.806 175.900 0.168 0.000 1.177 39 Y CA -0.563 57.619 58.100 0.137 0.000 1.265 39 Y CB -0.379 38.175 38.460 0.156 0.000 1.103 39 Y HN 0.253 nan 8.280 nan 0.000 0.522 40 G N 1.258 110.159 108.800 0.168 0.000 2.225 40 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.267 40 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.267 40 G C 0.178 175.140 174.900 0.103 0.000 1.024 40 G CA 0.532 45.705 45.100 0.122 0.000 0.784 40 G HN 0.404 nan 8.290 nan 0.000 0.507 41 K N -0.357 120.105 120.400 0.104 0.000 2.213 41 K HA 0.728 5.046 4.320 -0.003 0.000 0.270 41 K C -0.313 176.148 176.600 -0.232 0.000 1.002 41 K CA -0.864 55.332 56.287 -0.151 0.000 0.868 41 K CB 0.584 33.092 32.500 0.014 0.000 1.093 41 K HN 0.090 nan 8.250 nan 0.000 0.454 42 L N 2.812 123.817 121.223 -0.363 0.000 2.386 42 L HA 0.455 4.793 4.340 -0.003 0.000 0.271 42 L C -0.757 175.933 176.870 -0.299 0.000 0.993 42 L CA -0.416 54.231 54.840 -0.321 0.000 0.819 42 L CB 2.539 44.461 42.059 -0.230 0.000 1.294 42 L HN 0.614 nan 8.230 nan 0.000 0.414 43 T N 4.066 118.462 114.554 -0.263 0.000 2.847 43 T HA 0.776 5.124 4.350 -0.003 0.000 0.291 43 T C -0.721 173.835 174.700 -0.240 0.000 0.998 43 T CA -0.355 61.616 62.100 -0.216 0.000 0.967 43 T CB 0.717 69.476 68.868 -0.180 0.000 0.954 43 T HN 0.248 nan 8.240 nan 0.000 0.441 44 L N 2.561 123.630 121.223 -0.258 0.000 2.409 44 L HA 0.669 5.007 4.340 -0.003 0.000 0.262 44 L C -0.446 176.105 176.870 -0.531 0.000 0.992 44 L CA -0.991 53.571 54.840 -0.463 0.000 0.817 44 L CB 2.600 44.291 42.059 -0.614 0.000 1.350 44 L HN 0.366 nan 8.230 nan 0.000 0.411 45 K N 1.882 121.893 120.400 -0.648 0.000 2.426 45 K HA 0.650 4.968 4.320 -0.003 0.000 0.254 45 K C -1.822 174.377 176.600 -0.668 0.000 0.936 45 K CA -0.418 55.572 56.287 -0.495 0.000 0.801 45 K CB 1.289 33.636 32.500 -0.256 0.000 1.139 45 K HN 0.335 nan 8.250 nan 0.000 0.424 46 F N 4.278 124.099 119.950 -0.216 0.000 2.480 46 F HA 0.535 5.060 4.527 -0.004 0.000 0.329 46 F C -0.011 175.729 175.800 -0.100 0.000 1.091 46 F CA -0.857 57.006 58.000 -0.229 0.000 0.972 46 F CB 1.444 40.212 39.000 -0.387 0.000 1.150 46 F HN 0.238 nan 8.300 nan 0.000 0.467 47 I N 2.166 122.887 120.570 0.252 0.000 2.466 47 I HA 0.232 4.400 4.170 -0.003 0.000 0.289 47 I C -0.916 175.458 176.117 0.428 0.000 1.026 47 I CA -0.651 60.824 61.300 0.291 0.000 1.078 47 I CB 1.852 39.931 38.000 0.131 0.000 1.249 47 I HN 0.592 nan 8.210 nan 0.000 0.429 48 C N 5.189 124.818 119.300 0.549 0.000 2.540 48 C HA 0.168 4.627 4.460 -0.003 0.000 0.377 48 C C 1.858 176.993 174.990 0.242 0.000 1.274 48 C CA 0.079 59.325 59.018 0.381 0.000 1.718 48 C CB -0.872 27.047 27.740 0.299 0.000 2.391 48 C HN 0.957 nan 8.230 nan 0.000 0.565 49 T N 0.561 115.232 114.554 0.196 0.000 3.129 49 T HA -0.039 4.310 4.350 -0.003 0.000 0.251 49 T C 1.172 175.938 174.700 0.109 0.000 1.117 49 T CA 1.055 63.234 62.100 0.132 0.000 1.034 49 T CB -0.305 68.628 68.868 0.109 0.000 0.968 49 T HN 0.818 nan 8.240 nan 0.000 0.526 50 T N -2.233 112.398 114.554 0.128 0.000 3.105 50 T HA 0.617 4.965 4.350 -0.003 0.000 0.253 50 T C 1.350 176.107 174.700 0.095 0.000 1.047 50 T CA 0.173 62.337 62.100 0.106 0.000 0.944 50 T CB 0.072 69.014 68.868 0.124 0.000 1.016 50 T HN 0.847 nan 8.240 nan 0.000 0.544 51 G N 1.752 110.611 108.800 0.099 0.000 2.659 51 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.214 51 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.214 51 G C -0.798 174.149 174.900 0.077 0.000 1.191 51 G CA -0.470 44.678 45.100 0.079 0.000 1.141 51 G HN 0.609 nan 8.290 nan 0.000 0.581 52 K N 0.473 120.895 120.400 0.036 0.000 2.298 52 K HA 0.568 4.887 4.320 -0.003 0.000 0.280 52 K C -0.049 176.504 176.600 -0.078 0.000 1.032 52 K CA -0.591 55.691 56.287 -0.007 0.000 0.958 52 K CB 0.859 33.335 32.500 -0.040 0.000 0.978 52 K HN 0.575 nan 8.250 nan 0.000 0.472 53 L N 7.779 128.900 121.223 -0.169 0.000 2.360 53 L HA 0.247 4.585 4.340 -0.003 0.000 0.276 53 L C -1.846 174.789 176.870 -0.392 0.000 1.121 53 L CA -1.379 53.186 54.840 -0.458 0.000 0.845 53 L CB 1.036 42.588 42.059 -0.844 0.000 1.143 53 L HN 0.660 nan 8.230 nan 0.000 0.452 54 P HA 0.015 nan 4.420 nan 0.000 0.249 54 P C -0.332 176.613 177.300 -0.591 0.000 1.229 54 P CA 0.422 63.287 63.100 -0.392 0.000 0.788 54 P CB 0.062 31.532 31.700 -0.384 0.000 1.072 55 V N -4.797 114.679 119.914 -0.730 0.000 3.126 55 V HA 0.742 4.860 4.120 -0.003 0.000 0.314 55 V C -3.176 172.564 176.094 -0.590 0.000 1.138 55 V CA -3.314 58.522 62.300 -0.774 0.000 1.034 55 V CB 1.545 32.965 31.823 -0.673 0.000 1.075 55 V HN -0.343 nan 8.190 nan 0.000 0.442 56 P HA 0.236 nan 4.420 nan 0.000 0.276 56 P C -0.063 177.186 177.300 -0.085 0.000 1.235 56 P CA 0.153 63.165 63.100 -0.146 0.000 0.772 56 P CB 0.423 32.062 31.700 -0.101 0.000 0.871 57 W N 4.289 125.643 121.300 0.091 0.000 2.305 57 W HA -0.175 4.482 4.660 -0.004 0.000 0.308 57 W C -0.696 175.901 176.519 0.129 0.000 1.226 57 W CA 1.496 58.934 57.345 0.154 0.000 1.253 57 W CB -2.439 27.212 29.460 0.318 0.000 1.146 57 W HN 0.541 nan 8.180 nan 0.000 0.507 58 P HA -0.183 nan 4.420 nan 0.000 0.219 58 P C 1.614 179.080 177.300 0.277 0.000 1.146 58 P CA 2.760 66.064 63.100 0.341 0.000 0.808 58 P CB -0.486 31.367 31.700 0.254 0.000 0.779 59 T N -3.579 111.001 114.554 0.044 0.000 3.007 59 T HA -0.037 4.311 4.350 -0.003 0.000 0.270 59 T C 1.512 176.396 174.700 0.307 0.000 1.107 59 T CA 0.879 63.050 62.100 0.119 0.000 1.118 59 T CB -0.994 67.877 68.868 0.005 0.000 0.889 59 T HN 0.079 nan 8.240 nan 0.000 0.506 60 L N 0.304 121.589 121.223 0.104 0.000 2.585 60 L HA 0.231 4.569 4.340 -0.003 0.000 0.226 60 L C 2.511 179.216 176.870 -0.275 0.000 1.113 60 L CA -0.117 54.574 54.840 -0.248 0.000 0.876 60 L CB -0.131 41.587 42.059 -0.569 0.000 1.072 60 L HN 0.119 nan 8.230 nan 0.000 0.468 61 V N 0.479 120.435 119.914 0.070 0.000 2.287 61 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 61 V C 2.790 178.911 176.094 0.046 0.000 1.053 61 V CA 2.689 65.020 62.300 0.051 0.000 1.027 61 V CB -0.929 30.822 31.823 -0.119 0.000 0.646 61 V HN 0.672 nan 8.190 nan 0.000 0.447 62 T N -2.854 111.787 114.554 0.145 0.000 2.759 62 T HA -0.233 4.115 4.350 -0.003 0.000 0.269 62 T C 1.782 176.567 174.700 0.141 0.000 1.042 62 T CA 2.117 64.317 62.100 0.167 0.000 1.140 62 T CB -0.776 68.314 68.868 0.370 0.000 0.864 62 T HN 0.457 nan 8.240 nan 0.000 0.455 63 T N 1.428 116.010 114.554 0.047 0.000 2.737 63 T HA 0.175 4.523 4.350 -0.003 0.000 0.265 63 T C 0.568 175.284 174.700 0.028 0.000 1.038 63 T CA 0.552 62.638 62.100 -0.024 0.000 1.144 63 T CB -0.447 68.295 68.868 -0.210 0.000 0.866 63 T HN 0.284 nan 8.240 nan 0.000 0.434 69 M N -0.828 118.805 119.600 0.055 0.000 2.557 69 M HA -0.105 4.374 4.480 -0.003 0.000 0.259 69 M C 2.288 178.359 176.300 -0.381 0.000 1.086 69 M CA 1.278 56.364 55.300 -0.356 0.000 1.096 69 M CB -0.375 31.551 32.600 -1.123 0.000 1.424 69 M HN 0.803 nan 8.290 nan 0.000 0.488 70 C N -0.766 118.469 119.300 -0.108 0.000 2.409 70 C HA -0.109 4.349 4.460 -0.003 0.000 0.284 70 C C 1.962 176.545 174.990 -0.678 0.000 1.354 70 C CA 0.094 58.911 59.018 -0.335 0.000 1.787 70 C CB -1.938 25.562 27.740 -0.400 0.000 1.900 70 C HN 0.404 nan 8.230 nan 0.000 0.520 71 F N 1.952 121.815 119.950 -0.144 0.000 2.797 71 F HA 0.449 4.974 4.527 -0.005 0.000 0.302 71 F C 1.840 177.592 175.800 -0.080 0.000 1.130 71 F CA 0.060 58.012 58.000 -0.081 0.000 1.387 71 F CB -0.704 38.303 39.000 0.013 0.000 1.107 71 F HN 0.202 nan 8.300 nan 0.000 0.577 72 A N 1.356 124.183 122.820 0.012 0.000 2.565 72 A HA 0.032 4.350 4.320 -0.003 0.000 0.237 72 A C 0.833 178.439 177.584 0.036 0.000 1.053 72 A CA -0.264 51.753 52.037 -0.034 0.000 0.755 72 A CB -0.073 18.909 19.000 -0.030 0.000 0.980 72 A HN 0.407 nan 8.150 nan 0.000 0.506 73 R N 2.552 123.029 120.500 -0.039 0.000 2.248 73 R HA 0.255 4.594 4.340 -0.003 0.000 0.337 73 R C -1.549 174.695 176.300 -0.094 0.000 1.085 73 R CA -0.078 56.010 56.100 -0.019 0.000 0.934 73 R CB -0.000 30.282 30.300 -0.030 0.000 1.034 73 R HN 0.666 nan 8.270 nan 0.000 0.465 74 Y N 6.364 126.607 120.300 -0.095 0.000 2.365 74 Y HA 0.258 4.809 4.550 0.002 0.000 0.340 74 Y C -1.662 174.154 175.900 -0.140 0.000 1.016 74 Y CA -2.095 55.931 58.100 -0.124 0.000 1.196 74 Y CB 1.043 39.433 38.460 -0.116 0.000 1.167 74 Y HN 0.601 nan 8.280 nan 0.000 0.509 75 P HA -0.061 nan 4.420 nan 0.000 0.269 75 P C 0.484 177.733 177.300 -0.084 0.000 1.217 75 P CA 0.148 63.189 63.100 -0.098 0.000 0.783 75 P CB 0.837 32.443 31.700 -0.157 0.000 0.898 76 D N 0.718 121.117 120.400 -0.001 0.000 2.133 76 D HA -0.280 4.359 4.640 -0.003 0.000 0.192 76 D C 1.572 177.881 176.300 0.015 0.000 1.001 76 D CA 1.459 55.470 54.000 0.017 0.000 0.844 76 D CB -0.246 40.582 40.800 0.048 0.000 0.944 76 D HN 0.572 nan 8.370 nan 0.000 0.447 77 H N -0.575 118.506 119.070 0.018 0.000 2.543 77 H HA -0.046 4.507 4.556 -0.005 0.000 0.286 77 H C 1.315 176.677 175.328 0.057 0.000 1.037 77 H CA 0.791 56.855 56.048 0.027 0.000 1.250 77 H CB -0.394 29.381 29.762 0.021 0.000 1.373 77 H HN 0.352 nan 8.280 nan 0.000 0.580 78 M N 0.269 119.685 119.600 -0.307 0.000 2.313 78 M HA 0.115 4.593 4.480 -0.003 0.000 0.273 78 M C 1.256 177.553 176.300 -0.006 0.000 1.049 78 M CA -0.246 54.987 55.300 -0.112 0.000 1.004 78 M CB 0.630 33.095 32.600 -0.226 0.000 1.461 78 M HN -0.080 nan 8.290 nan 0.000 0.514 79 K N 0.926 121.289 120.400 -0.062 0.000 2.160 79 K HA -0.185 4.133 4.320 -0.003 0.000 0.206 79 K C 1.418 177.885 176.600 -0.221 0.000 1.047 79 K CA 1.466 57.681 56.287 -0.121 0.000 0.930 79 K CB -0.309 32.138 32.500 -0.089 0.000 0.720 79 K HN 0.513 nan 8.250 nan 0.000 0.450 80 Q N -0.324 119.312 119.800 -0.273 0.000 2.500 80 Q HA -0.086 4.252 4.340 -0.003 0.000 0.213 80 Q C 0.768 176.428 176.000 -0.565 0.000 0.974 80 Q CA 0.712 56.273 55.803 -0.402 0.000 0.918 80 Q CB 0.111 28.601 28.738 -0.413 0.000 0.980 80 Q HN 0.419 nan 8.270 nan 0.000 0.505 81 H N -1.060 117.910 119.070 -0.166 0.000 2.592 81 H HA 0.117 4.672 4.556 -0.002 0.000 0.279 81 H C -0.370 174.769 175.328 -0.314 0.000 1.089 81 H CA -0.029 55.916 56.048 -0.170 0.000 1.150 81 H CB 0.531 30.174 29.762 -0.199 0.000 1.575 81 H HN 0.078 nan 8.280 nan 0.000 0.547 82 D N 0.960 121.060 120.400 -0.501 0.000 2.494 82 D HA -0.052 4.586 4.640 -0.003 0.000 0.217 82 D C 1.013 177.095 176.300 -0.364 0.000 1.153 82 D CA -0.526 52.976 54.000 -0.830 0.000 0.954 82 D CB -0.327 39.862 40.800 -1.019 0.000 1.034 82 D HN 0.097 nan 8.370 nan 0.000 0.518 83 F N 3.280 122.972 119.950 -0.430 0.000 2.171 83 F HA -0.150 4.374 4.527 -0.004 0.000 0.300 83 F C 1.125 176.688 175.800 -0.395 0.000 1.090 83 F CA 1.379 59.102 58.000 -0.460 0.000 1.293 83 F CB -0.159 38.446 39.000 -0.658 0.000 1.013 83 F HN 0.208 nan 8.300 nan 0.000 0.486 84 F N 1.071 120.912 119.950 -0.181 0.000 2.113 84 F HA -0.099 4.426 4.527 -0.003 0.000 0.297 84 F C 2.337 178.064 175.800 -0.122 0.000 1.103 84 F CA 1.622 59.532 58.000 -0.151 0.000 1.248 84 F CB -0.976 38.032 39.000 0.014 0.000 0.999 84 F HN -0.156 nan 8.300 nan 0.000 0.475 85 K N 0.211 120.564 120.400 -0.078 0.000 2.148 85 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 85 K C 2.289 178.861 176.600 -0.048 0.000 1.050 85 K CA 1.473 57.700 56.287 -0.100 0.000 0.942 85 K CB -0.441 31.936 32.500 -0.204 0.000 0.724 85 K HN 0.318 nan 8.250 nan 0.000 0.446 86 S N 1.103 116.687 115.700 -0.195 0.000 2.402 86 S HA -0.084 4.384 4.470 -0.003 0.000 0.229 86 S C 2.210 176.697 174.600 -0.188 0.000 1.021 86 S CA 0.910 58.995 58.200 -0.191 0.000 0.974 86 S CB -0.165 62.896 63.200 -0.232 0.000 0.800 86 S HN 0.271 nan 8.310 nan 0.000 0.484 87 A N 1.429 124.076 122.820 -0.287 0.000 2.119 87 A HA 0.290 4.608 4.320 -0.003 0.000 0.217 87 A C 1.210 178.806 177.584 0.019 0.000 1.153 87 A CA 0.524 52.462 52.037 -0.166 0.000 0.692 87 A CB -0.470 18.402 19.000 -0.213 0.000 0.799 87 A HN 0.525 nan 8.150 nan 0.000 0.458 88 M N -0.406 119.253 119.600 0.099 0.000 2.227 88 M HA 0.201 4.679 4.480 -0.003 0.000 0.316 88 M C -1.659 174.694 176.300 0.089 0.000 1.144 88 M CA -2.312 53.106 55.300 0.196 0.000 1.121 88 M CB -0.190 32.674 32.600 0.439 0.000 1.440 88 M HN -0.056 nan 8.290 nan 0.000 0.473 89 P HA -0.008 nan 4.420 nan 0.000 0.241 89 P C 0.404 177.808 177.300 0.173 0.000 1.191 89 P CA 0.945 64.155 63.100 0.183 0.000 0.771 89 P CB 0.164 31.857 31.700 -0.011 0.000 0.929 90 E N 0.412 120.666 120.200 0.090 0.000 2.153 90 E HA 0.136 4.484 4.350 -0.003 0.000 0.194 90 E C 1.418 178.055 176.600 0.062 0.000 0.988 90 E CA 1.265 57.706 56.400 0.068 0.000 0.811 90 E CB -0.751 28.977 29.700 0.047 0.000 0.746 90 E HN 0.339 nan 8.360 nan 0.000 0.466 91 G N -0.698 108.139 108.800 0.062 0.000 2.549 91 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.404 91 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.404 91 G C -1.110 173.834 174.900 0.073 0.000 1.292 91 G CA -0.559 44.527 45.100 -0.023 0.000 0.935 91 G HN 0.266 nan 8.290 nan 0.000 0.512 92 Y N -2.895 117.473 120.300 0.114 0.000 2.609 92 Y HA 0.780 5.328 4.550 -0.003 0.000 0.342 92 Y C -0.046 175.959 175.900 0.174 0.000 1.058 92 Y CA -1.615 56.581 58.100 0.159 0.000 1.055 92 Y CB 1.073 39.680 38.460 0.244 0.000 1.292 92 Y HN 0.742 nan 8.280 nan 0.000 0.476 93 V N 2.324 122.501 119.914 0.438 0.000 2.465 93 V HA 0.339 4.457 4.120 -0.003 0.000 0.279 93 V C -0.448 175.895 176.094 0.414 0.000 1.045 93 V CA -0.508 61.992 62.300 0.333 0.000 0.938 93 V CB 1.104 33.051 31.823 0.208 0.000 0.986 93 V HN 0.829 nan 8.190 nan 0.000 0.467 94 Q N 3.650 123.675 119.800 0.376 0.000 2.357 94 Q HA 0.447 4.785 4.340 -0.003 0.000 0.266 94 Q C -0.802 175.329 176.000 0.218 0.000 1.021 94 Q CA -0.380 55.624 55.803 0.335 0.000 0.784 94 Q CB 1.270 30.264 28.738 0.427 0.000 1.243 94 Q HN 0.816 nan 8.270 nan 0.000 0.465 95 E N 3.116 123.418 120.200 0.171 0.000 2.183 95 E HA 0.534 4.882 4.350 -0.003 0.000 0.271 95 E C -0.922 175.748 176.600 0.116 0.000 0.919 95 E CA -0.763 55.710 56.400 0.122 0.000 0.781 95 E CB 1.826 31.585 29.700 0.098 0.000 1.140 95 E HN 0.402 nan 8.360 nan 0.000 0.402 96 R N 1.094 121.644 120.500 0.083 0.000 2.771 96 R HA 0.505 4.843 4.340 -0.003 0.000 0.274 96 R C -1.092 175.199 176.300 -0.015 0.000 0.987 96 R CA -0.796 55.338 56.100 0.056 0.000 0.908 96 R CB 2.467 32.799 30.300 0.053 0.000 1.213 96 R HN 0.418 nan 8.270 nan 0.000 0.468 97 T N 2.759 117.276 114.554 -0.061 0.000 2.812 97 T HA 0.519 4.867 4.350 -0.003 0.000 0.282 97 T C -0.148 174.317 174.700 -0.392 0.000 0.990 97 T CA -0.477 61.452 62.100 -0.285 0.000 0.960 97 T CB 0.972 69.587 68.868 -0.422 0.000 0.948 97 T HN 0.316 nan 8.240 nan 0.000 0.438 98 I N 3.514 123.775 120.570 -0.515 0.000 2.389 98 I HA 0.428 4.596 4.170 -0.003 0.000 0.288 98 I C -0.948 174.777 176.117 -0.653 0.000 0.999 98 I CA -0.783 60.133 61.300 -0.639 0.000 1.129 98 I CB 1.168 38.697 38.000 -0.785 0.000 1.288 98 I HN 0.547 nan 8.210 nan 0.000 0.444 99 F N 5.970 125.707 119.950 -0.356 0.000 2.361 99 F HA 0.418 4.942 4.527 -0.004 0.000 0.364 99 F C -0.145 175.442 175.800 -0.355 0.000 1.120 99 F CA -0.518 57.333 58.000 -0.247 0.000 1.102 99 F CB 0.529 39.460 39.000 -0.115 0.000 1.183 99 F HN 0.222 nan 8.300 nan 0.000 0.476 100 F N 2.873 122.801 119.950 -0.036 0.000 2.421 100 F HA 0.235 4.760 4.527 -0.003 0.000 0.358 100 F C 0.697 176.492 175.800 -0.008 0.000 1.115 100 F CA -0.867 57.117 58.000 -0.027 0.000 1.160 100 F CB 0.698 39.682 39.000 -0.026 0.000 1.123 100 F HN 0.335 nan 8.300 nan 0.000 0.508 101 K N 3.857 124.322 120.400 0.109 0.000 2.504 101 K HA -0.093 4.225 4.320 -0.003 0.000 0.278 101 K C 0.287 176.926 176.600 0.066 0.000 1.025 101 K CA 0.620 56.944 56.287 0.061 0.000 1.093 101 K CB 0.012 32.532 32.500 0.034 0.000 0.873 101 K HN 0.681 nan 8.250 nan 0.000 0.483 102 D N 1.622 122.039 120.400 0.029 0.000 3.012 102 D HA -0.213 4.425 4.640 -0.003 0.000 0.222 102 D C -0.425 175.884 176.300 0.016 0.000 1.167 102 D CA 1.559 55.569 54.000 0.017 0.000 0.854 102 D CB -0.666 40.146 40.800 0.020 0.000 1.107 102 D HN 0.746 nan 8.370 nan 0.000 0.421 103 D N -2.053 118.351 120.400 0.008 0.000 3.057 103 D HA 0.535 5.173 4.640 -0.003 0.000 0.328 103 D C 0.644 176.781 176.300 -0.272 0.000 1.317 103 D CA 0.270 54.238 54.000 -0.054 0.000 0.973 103 D CB 0.494 41.328 40.800 0.056 0.000 1.424 103 D HN -0.005 nan 8.370 nan 0.000 0.569 104 G N -0.714 107.584 108.800 -0.836 0.000 2.570 104 G HA2 0.458 4.416 3.960 -0.003 0.000 0.276 104 G HA3 0.458 4.416 3.960 -0.003 0.000 0.276 104 G C -0.370 173.899 174.900 -1.052 0.000 1.346 104 G CA -0.174 43.937 45.100 -1.650 0.000 1.034 104 G HN 0.666 nan 8.290 nan 0.000 0.512 105 N N -2.829 115.394 118.700 -0.794 0.000 2.262 105 N HA 0.473 5.211 4.740 -0.003 0.000 0.295 105 N C -1.784 173.884 175.510 0.264 0.000 1.161 105 N CA -0.859 52.093 53.050 -0.163 0.000 0.767 105 N CB 1.585 39.895 38.487 -0.296 0.000 1.499 105 N HN 0.319 nan 8.380 nan 0.000 0.476 106 Y N 0.152 120.565 120.300 0.188 0.000 2.342 106 Y HA 0.484 5.032 4.550 -0.003 0.000 0.334 106 Y C -0.032 175.829 175.900 -0.066 0.000 1.067 106 Y CA -1.047 57.134 58.100 0.135 0.000 1.128 106 Y CB 1.529 40.095 38.460 0.177 0.000 1.200 106 Y HN 0.420 nan 8.280 nan 0.000 0.464 107 K N 1.963 122.425 120.400 0.104 0.000 2.376 107 K HA 0.526 4.845 4.320 -0.003 0.000 0.257 107 K C -0.579 176.029 176.600 0.014 0.000 0.939 107 K CA -0.728 55.564 56.287 0.008 0.000 0.809 107 K CB 1.766 34.255 32.500 -0.018 0.000 1.121 107 K HN 0.722 nan 8.250 nan 0.000 0.425 108 T N 0.005 114.567 114.554 0.014 0.000 2.863 108 T HA 0.477 4.825 4.350 -0.003 0.000 0.285 108 T C -0.503 174.221 174.700 0.039 0.000 1.009 108 T CA -1.009 61.099 62.100 0.014 0.000 0.989 108 T CB 1.820 70.700 68.868 0.020 0.000 1.004 108 T HN 0.546 nan 8.240 nan 0.000 0.455 109 R N 1.573 122.096 120.500 0.039 0.000 2.502 109 R HA 0.707 5.045 4.340 -0.003 0.000 0.300 109 R C -1.520 174.826 176.300 0.077 0.000 0.984 109 R CA -0.636 55.503 56.100 0.065 0.000 0.882 109 R CB 1.521 31.852 30.300 0.052 0.000 1.180 109 R HN 0.980 nan 8.270 nan 0.000 0.444 110 A N 3.685 126.573 122.820 0.114 0.000 2.454 110 A HA 0.537 4.855 4.320 -0.003 0.000 0.302 110 A C -1.294 176.368 177.584 0.130 0.000 1.079 110 A CA -0.743 51.367 52.037 0.122 0.000 0.731 110 A CB 1.826 20.917 19.000 0.152 0.000 1.299 110 A HN 0.780 nan 8.150 nan 0.000 0.413 111 E N 0.575 120.827 120.200 0.087 0.000 2.191 111 E HA 0.522 4.870 4.350 -0.003 0.000 0.263 111 E C -1.482 175.107 176.600 -0.019 0.000 0.881 111 E CA -0.626 55.804 56.400 0.049 0.000 0.757 111 E CB 2.276 32.001 29.700 0.041 0.000 1.147 111 E HN 0.348 nan 8.360 nan 0.000 0.414 112 V N 4.717 124.538 119.914 -0.155 0.000 2.378 112 V HA 0.476 4.594 4.120 -0.003 0.000 0.288 112 V C -0.225 175.656 176.094 -0.355 0.000 1.016 112 V CA -0.546 61.569 62.300 -0.308 0.000 0.840 112 V CB 1.024 32.486 31.823 -0.601 0.000 0.994 112 V HN 0.673 nan 8.190 nan 0.000 0.431 113 K N 3.552 123.814 120.400 -0.229 0.000 2.642 113 K HA 0.509 4.827 4.320 -0.003 0.000 0.290 113 K C -1.709 174.771 176.600 -0.199 0.000 1.006 113 K CA -0.880 55.315 56.287 -0.152 0.000 0.869 113 K CB 1.394 33.868 32.500 -0.043 0.000 1.499 113 K HN 0.219 nan 8.250 nan 0.000 0.403 114 F N 1.562 121.494 119.950 -0.030 0.000 2.443 114 F HA 0.210 4.735 4.527 -0.003 0.000 0.353 114 F C 0.515 176.303 175.800 -0.020 0.000 1.101 114 F CA 0.165 58.145 58.000 -0.032 0.000 1.226 114 F CB 0.924 39.884 39.000 -0.066 0.000 1.140 114 F HN 0.289 nan 8.300 nan 0.000 0.557 115 E N 3.019 123.303 120.200 0.140 0.000 2.183 115 E HA 0.385 4.733 4.350 -0.003 0.000 0.250 115 E C 0.690 177.360 176.600 0.117 0.000 0.901 115 E CA 0.008 56.467 56.400 0.099 0.000 0.741 115 E CB 1.092 30.821 29.700 0.049 0.000 1.182 115 E HN 0.833 nan 8.360 nan 0.000 0.425 116 G N 4.427 113.293 108.800 0.110 0.000 2.531 116 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.274 116 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.274 116 G C 0.396 175.369 174.900 0.121 0.000 1.159 116 G CA 0.201 45.346 45.100 0.076 0.000 0.969 116 G HN 0.505 nan 8.290 nan 0.000 0.554 117 D N 1.347 121.807 120.400 0.100 0.000 2.340 117 D HA 0.202 4.840 4.640 -0.003 0.000 0.220 117 D C 0.946 177.397 176.300 0.252 0.000 1.039 117 D CA 1.204 55.277 54.000 0.121 0.000 0.866 117 D CB 0.096 40.925 40.800 0.049 0.000 0.913 117 D HN 0.338 nan 8.370 nan 0.000 0.523 118 T N 1.774 116.458 114.554 0.217 0.000 2.795 118 T HA 0.235 4.583 4.350 -0.003 0.000 0.282 118 T C -0.024 174.673 174.700 -0.006 0.000 0.980 118 T CA -0.629 61.537 62.100 0.110 0.000 1.012 118 T CB 2.053 70.951 68.868 0.049 0.000 0.936 118 T HN -0.076 nan 8.240 nan 0.000 0.457 119 L N 5.489 126.625 121.223 -0.145 0.000 2.281 119 L HA 0.530 4.868 4.340 -0.003 0.000 0.285 119 L C -0.924 175.863 176.870 -0.140 0.000 1.074 119 L CA -0.244 54.348 54.840 -0.414 0.000 0.817 119 L CB 0.536 42.404 42.059 -0.318 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.313 125.139 119.914 -0.147 0.000 2.513 120 V HA 0.398 4.516 4.120 -0.003 0.000 0.299 120 V C -0.125 175.958 176.094 -0.017 0.000 1.035 120 V CA -0.824 61.449 62.300 -0.045 0.000 0.889 120 V CB 1.900 33.707 31.823 -0.027 0.000 0.988 120 V HN 0.799 nan 8.190 nan 0.000 0.440 121 N N 4.065 122.795 118.700 0.050 0.000 2.623 121 N HA 0.344 5.082 4.740 -0.003 0.000 0.256 121 N C -0.582 174.995 175.510 0.113 0.000 1.045 121 N CA -0.529 52.576 53.050 0.092 0.000 0.863 121 N CB 0.865 39.454 38.487 0.169 0.000 1.182 121 N HN 0.589 nan 8.380 nan 0.000 0.523 122 R N 3.238 123.786 120.500 0.080 0.000 2.221 122 R HA 0.524 4.862 4.340 -0.003 0.000 0.327 122 R C -0.332 176.020 176.300 0.086 0.000 1.033 122 R CA -0.381 55.768 56.100 0.080 0.000 0.887 122 R CB 0.977 31.308 30.300 0.052 0.000 1.057 122 R HN 0.485 nan 8.270 nan 0.000 0.455 123 I N 1.597 122.223 120.570 0.094 0.000 2.608 123 I HA 0.284 4.453 4.170 -0.003 0.000 0.295 123 I C -0.347 175.784 176.117 0.023 0.000 1.049 123 I CA -0.758 60.588 61.300 0.076 0.000 1.063 123 I CB 2.504 40.568 38.000 0.107 0.000 1.248 123 I HN 0.429 nan 8.210 nan 0.000 0.424 124 E N 5.601 125.798 120.200 -0.004 0.000 2.187 124 E HA 0.656 5.004 4.350 -0.003 0.000 0.268 124 E C -1.328 175.226 176.600 -0.077 0.000 0.896 124 E CA -0.772 55.597 56.400 -0.051 0.000 0.766 124 E CB 3.130 32.810 29.700 -0.034 0.000 1.142 124 E HN 0.378 nan 8.360 nan 0.000 0.408 125 L N 2.581 123.715 121.223 -0.148 0.000 2.381 125 L HA 0.545 4.883 4.340 -0.003 0.000 0.274 125 L C -1.575 175.197 176.870 -0.163 0.000 0.988 125 L CA -0.782 53.954 54.840 -0.174 0.000 0.824 125 L CB 1.032 42.920 42.059 -0.285 0.000 1.263 125 L HN 0.252 nan 8.230 nan 0.000 0.410 126 K N 3.225 123.581 120.400 -0.073 0.000 2.376 126 K HA 0.741 5.059 4.320 -0.003 0.000 0.257 126 K C -0.454 176.212 176.600 0.110 0.000 0.939 126 K CA -0.397 55.884 56.287 -0.010 0.000 0.809 126 K CB 2.187 34.688 32.500 0.003 0.000 1.121 126 K HN 0.672 nan 8.250 nan 0.000 0.425 127 G N 3.071 111.993 108.800 0.204 0.000 2.415 127 G HA2 0.744 4.702 3.960 -0.003 0.000 0.327 127 G HA3 0.744 4.702 3.960 -0.003 0.000 0.327 127 G C -0.607 174.559 174.900 0.442 0.000 1.182 127 G CA -0.663 44.760 45.100 0.537 0.000 0.924 127 G HN 0.625 nan 8.290 nan 0.000 0.470 128 I N -1.473 119.319 120.570 0.371 0.000 2.969 128 I HA 0.595 4.763 4.170 -0.003 0.000 0.307 128 I C -0.306 175.782 176.117 -0.048 0.000 1.149 128 I CA -0.970 60.433 61.300 0.172 0.000 1.008 128 I CB 2.587 40.630 38.000 0.071 0.000 1.232 128 I HN 0.527 nan 8.210 nan 0.000 0.435 129 D N 1.398 121.790 120.400 -0.014 0.000 3.012 129 D HA -0.188 4.450 4.640 -0.003 0.000 0.222 129 D C -0.513 175.653 176.300 -0.223 0.000 1.167 129 D CA 1.108 55.040 54.000 -0.115 0.000 0.854 129 D CB -0.755 39.963 40.800 -0.137 0.000 1.107 129 D HN 0.375 nan 8.370 nan 0.000 0.421 130 F N 0.971 120.928 119.950 0.011 0.000 2.410 130 F HA 0.207 4.731 4.527 -0.004 0.000 0.334 130 F C 1.560 177.350 175.800 -0.016 0.000 1.134 130 F CA 0.080 58.066 58.000 -0.023 0.000 1.227 130 F CB 0.595 39.567 39.000 -0.047 0.000 1.194 130 F HN -0.370 nan 8.300 nan 0.000 0.571 131 K N 2.621 123.123 120.400 0.170 0.000 2.276 131 K HA 0.086 4.404 4.320 -0.003 0.000 0.285 131 K C 0.772 177.421 176.600 0.081 0.000 1.062 131 K CA -0.420 55.921 56.287 0.090 0.000 0.918 131 K CB 0.946 33.477 32.500 0.052 0.000 1.055 131 K HN 0.530 nan 8.250 nan 0.000 0.477 132 E N 1.889 122.132 120.200 0.071 0.000 2.219 132 E HA -0.203 4.145 4.350 -0.003 0.000 0.198 132 E C 0.474 177.078 176.600 0.008 0.000 0.998 132 E CA 1.434 57.863 56.400 0.048 0.000 0.818 132 E CB 0.066 29.808 29.700 0.071 0.000 0.741 132 E HN 0.650 nan 8.360 nan 0.000 0.477 133 D N -0.796 119.613 120.400 0.014 0.000 2.402 133 D HA 0.135 4.773 4.640 -0.003 0.000 0.216 133 D C 0.949 177.249 176.300 -0.000 0.000 1.128 133 D CA -0.025 53.978 54.000 0.005 0.000 0.833 133 D CB -0.254 40.554 40.800 0.013 0.000 0.971 133 D HN -0.005 nan 8.370 nan 0.000 0.503 134 G N 0.260 109.059 108.800 -0.001 0.000 2.508 134 G HA2 0.025 3.983 3.960 -0.003 0.000 0.278 134 G HA3 0.025 3.983 3.960 -0.003 0.000 0.278 134 G C 0.930 175.810 174.900 -0.033 0.000 1.389 134 G CA -0.541 44.559 45.100 0.000 0.000 1.050 134 G HN -0.043 nan 8.290 nan 0.000 0.522 135 N N -0.854 117.830 118.700 -0.028 0.000 2.223 135 N HA -0.099 4.639 4.740 -0.003 0.000 0.185 135 N C 2.035 177.455 175.510 -0.151 0.000 1.016 135 N CA 0.880 53.899 53.050 -0.051 0.000 0.863 135 N CB -0.104 38.378 38.487 -0.008 0.000 0.983 135 N HN 0.365 nan 8.380 nan 0.000 0.429 136 I N 0.482 120.914 120.570 -0.229 0.000 2.405 136 I HA -0.050 4.118 4.170 -0.003 0.000 0.236 136 I C 2.143 177.939 176.117 -0.534 0.000 1.071 136 I CA 0.516 61.546 61.300 -0.449 0.000 1.398 136 I CB -0.385 37.222 38.000 -0.656 0.000 1.162 136 I HN -0.057 nan 8.210 nan 0.000 0.432 137 L N 0.309 121.287 121.223 -0.409 0.000 2.275 137 L HA -0.041 4.297 4.340 -0.003 0.000 0.215 137 L C 2.074 178.780 176.870 -0.274 0.000 1.119 137 L CA 1.068 55.668 54.840 -0.400 0.000 0.790 137 L CB -0.708 41.206 42.059 -0.242 0.000 0.919 137 L HN 0.413 nan 8.230 nan 0.000 0.443 138 G N -2.973 105.720 108.800 -0.179 0.000 3.042 138 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.212 138 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.212 138 G C 0.286 175.202 174.900 0.027 0.000 1.166 138 G CA -0.297 44.777 45.100 -0.043 0.000 0.767 138 G HN 0.525 nan 8.290 nan 0.000 0.546 139 H N -0.042 118.955 119.070 -0.122 0.000 2.592 139 H HA -0.121 4.433 4.556 -0.004 0.000 0.323 139 H C 0.449 175.747 175.328 -0.051 0.000 1.117 139 H CA 1.272 57.260 56.048 -0.101 0.000 1.120 139 H CB -1.037 28.667 29.762 -0.097 0.000 1.561 139 H HN 0.505 nan 8.280 nan 0.000 0.409 140 K N 0.807 121.221 120.400 0.023 0.000 2.414 140 K HA 0.296 4.614 4.320 -0.003 0.000 0.204 140 K C 0.583 177.209 176.600 0.043 0.000 1.026 140 K CA -0.062 56.247 56.287 0.037 0.000 1.108 140 K CB 1.115 33.628 32.500 0.022 0.000 0.855 140 K HN 0.159 nan 8.250 nan 0.000 0.517 141 L N 1.982 123.229 121.223 0.040 0.000 2.292 141 L HA 0.246 4.584 4.340 -0.003 0.000 0.284 141 L C 0.433 177.372 176.870 0.115 0.000 1.065 141 L CA -0.659 54.218 54.840 0.061 0.000 0.806 141 L CB 0.939 43.001 42.059 0.005 0.000 1.175 141 L HN 0.106 nan 8.230 nan 0.000 0.431 142 E N 1.119 121.393 120.200 0.124 0.000 2.418 142 E HA -0.097 4.252 4.350 -0.003 0.000 0.261 142 E C -0.976 175.758 176.600 0.223 0.000 1.070 142 E CA 0.083 56.576 56.400 0.155 0.000 0.931 142 E CB 0.629 30.404 29.700 0.125 0.000 0.954 142 E HN 0.351 nan 8.360 nan 0.000 0.439 143 Y N 4.351 124.719 120.300 0.114 0.000 2.724 143 Y HA 0.105 4.654 4.550 -0.001 0.000 0.332 143 Y C -0.767 175.222 175.900 0.149 0.000 1.276 143 Y CA -0.296 57.887 58.100 0.138 0.000 1.597 143 Y CB -0.783 37.737 38.460 0.101 0.000 1.584 143 Y HN 0.483 nan 8.280 nan 0.000 0.478 144 N N 0.839 119.560 118.700 0.035 0.000 3.308 144 N HA 0.389 5.127 4.740 -0.003 0.000 0.276 144 N C -2.330 173.287 175.510 0.178 0.000 1.533 144 N CA -1.045 52.042 53.050 0.062 0.000 0.878 144 N CB 1.345 39.886 38.487 0.090 0.000 1.566 144 N HN 0.120 nan 8.380 nan 0.000 0.546 145 Y N -0.758 119.571 120.300 0.048 0.000 2.424 145 Y HA 0.412 4.959 4.550 -0.006 0.000 0.323 145 Y C -1.527 174.421 175.900 0.079 0.000 1.174 145 Y CA -0.760 57.401 58.100 0.102 0.000 1.060 145 Y CB 1.620 40.139 38.460 0.098 0.000 1.314 145 Y HN 0.580 nan 8.280 nan 0.000 0.439 146 N N 2.268 120.957 118.700 -0.019 0.000 2.515 146 N HA 0.311 5.049 4.740 -0.003 0.000 0.279 146 N C -0.664 174.785 175.510 -0.102 0.000 1.164 146 N CA -0.368 52.627 53.050 -0.093 0.000 0.982 146 N CB 1.671 39.992 38.487 -0.276 0.000 1.170 146 N HN 0.477 nan 8.380 nan 0.000 0.474 147 S N 0.215 115.812 115.700 -0.171 0.000 2.585 147 S HA 0.219 4.687 4.470 -0.003 0.000 0.273 147 S C -0.605 173.772 174.600 -0.371 0.000 1.339 147 S CA -0.058 58.079 58.200 -0.105 0.000 1.028 147 S CB 0.092 63.275 63.200 -0.028 0.000 0.906 147 S HN 0.489 nan 8.310 nan 0.000 0.528 148 H N 0.433 119.552 119.070 0.082 0.000 3.099 148 H HA 0.259 4.819 4.556 0.006 0.000 0.342 148 H C -0.841 174.475 175.328 -0.020 0.000 1.054 148 H CA -0.587 55.471 56.048 0.018 0.000 1.328 148 H CB 0.933 30.697 29.762 0.003 0.000 1.876 148 H HN 0.583 nan 8.280 nan 0.000 0.495 149 N N 1.587 120.283 118.700 -0.007 0.000 2.530 149 N HA 0.360 5.098 4.740 -0.003 0.000 0.273 149 N C -0.963 174.333 175.510 -0.356 0.000 1.173 149 N CA -0.377 52.532 53.050 -0.234 0.000 0.967 149 N CB 1.547 39.654 38.487 -0.634 0.000 1.109 149 N HN 0.046 nan 8.380 nan 0.000 0.453 150 V N 3.080 122.713 119.914 -0.467 0.000 2.444 150 V HA 0.248 4.366 4.120 -0.003 0.000 0.294 150 V C -1.094 174.738 176.094 -0.437 0.000 1.022 150 V CA -0.659 61.351 62.300 -0.483 0.000 0.850 150 V CB 0.519 32.007 31.823 -0.557 0.000 0.992 150 V HN 0.558 nan 8.190 nan 0.000 0.426 151 Y N 5.134 125.433 120.300 -0.001 0.000 2.341 151 Y HA 0.595 5.140 4.550 -0.009 0.000 0.340 151 Y C 0.259 176.151 175.900 -0.015 0.000 0.997 151 Y CA -0.479 57.636 58.100 0.025 0.000 1.149 151 Y CB 1.133 39.609 38.460 0.026 0.000 1.171 151 Y HN 0.446 nan 8.280 nan 0.000 0.494 152 I N 5.826 126.378 120.570 -0.030 0.000 2.359 152 I HA 0.421 4.589 4.170 -0.003 0.000 0.294 152 I C -0.174 175.904 176.117 -0.065 0.000 0.987 152 I CA -0.587 60.658 61.300 -0.092 0.000 1.225 152 I CB 0.916 38.754 38.000 -0.269 0.000 1.366 152 I HN 0.577 nan 8.210 nan 0.000 0.466 153 M N 4.608 124.197 119.600 -0.018 0.000 2.644 153 M HA 0.818 5.296 4.480 -0.003 0.000 0.304 153 M C -0.634 175.638 176.300 -0.046 0.000 1.215 153 M CA -0.885 54.411 55.300 -0.006 0.000 0.871 153 M CB 1.931 34.545 32.600 0.023 0.000 1.740 153 M HN 0.468 nan 8.290 nan 0.000 0.464 154 A N 0.706 123.510 122.820 -0.026 0.000 2.425 154 A HA 0.276 4.594 4.320 -0.003 0.000 0.242 154 A C -0.434 177.116 177.584 -0.057 0.000 1.077 154 A CA 0.069 52.071 52.037 -0.059 0.000 0.781 154 A CB 0.029 19.022 19.000 -0.012 0.000 1.020 154 A HN 0.846 nan 8.150 nan 0.000 0.494 155 D N 0.747 121.096 120.400 -0.086 0.000 2.513 155 D HA 0.233 4.871 4.640 -0.003 0.000 0.295 155 D C 0.814 177.088 176.300 -0.042 0.000 1.202 155 D CA -0.236 53.729 54.000 -0.059 0.000 0.849 155 D CB 0.298 41.051 40.800 -0.078 0.000 1.116 155 D HN 0.574 nan 8.370 nan 0.000 0.502 156 K N 0.350 120.738 120.400 -0.019 0.000 2.057 156 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 156 K C 1.642 178.244 176.600 0.004 0.000 1.049 156 K CA 1.133 57.419 56.287 -0.003 0.000 0.931 156 K CB 0.232 32.736 32.500 0.008 0.000 0.714 156 K HN 0.287 nan 8.250 nan 0.000 0.440 157 Q N 0.926 120.728 119.800 0.004 0.000 2.248 157 Q HA -0.133 4.205 4.340 -0.003 0.000 0.208 157 Q C 1.034 177.040 176.000 0.011 0.000 0.984 157 Q CA 1.421 57.229 55.803 0.009 0.000 0.875 157 Q CB 0.042 28.785 28.738 0.008 0.000 0.910 157 Q HN 0.241 nan 8.270 nan 0.000 0.433 158 K N -0.173 120.231 120.400 0.005 0.000 2.414 158 K HA 0.113 4.431 4.320 -0.003 0.000 0.204 158 K C -0.070 176.543 176.600 0.021 0.000 1.026 158 K CA -0.063 56.232 56.287 0.013 0.000 1.108 158 K CB 0.513 33.017 32.500 0.007 0.000 0.855 158 K HN 0.051 nan 8.250 nan 0.000 0.517 159 N N 0.840 119.552 118.700 0.020 0.000 2.725 159 N HA -0.175 4.563 4.740 -0.003 0.000 0.249 159 N C -0.452 175.091 175.510 0.055 0.000 1.103 159 N CA 1.121 54.200 53.050 0.048 0.000 0.707 159 N CB -0.915 37.616 38.487 0.072 0.000 1.043 159 N HN 0.507 nan 8.380 nan 0.000 0.553 160 G N -1.094 107.660 108.800 -0.077 0.000 2.976 160 G HA2 0.713 4.671 3.960 -0.003 0.000 0.276 160 G HA3 0.713 4.671 3.960 -0.003 0.000 0.276 160 G C -0.652 173.927 174.900 -0.535 0.000 1.207 160 G CA -0.294 44.609 45.100 -0.329 0.000 0.803 160 G HN 0.633 nan 8.290 nan 0.000 0.572 161 I N -2.336 117.818 120.570 -0.693 0.000 2.934 161 I HA 0.826 4.994 4.170 -0.003 0.000 0.306 161 I C -1.206 174.774 176.117 -0.228 0.000 1.110 161 I CA -1.270 59.740 61.300 -0.484 0.000 1.019 161 I CB 2.635 40.230 38.000 -0.675 0.000 1.227 161 I HN 0.399 nan 8.210 nan 0.000 0.434 162 K N 3.692 124.030 120.400 -0.105 0.000 2.316 162 K HA 0.817 5.135 4.320 -0.003 0.000 0.251 162 K C -1.462 175.164 176.600 0.044 0.000 0.934 162 K CA -0.945 55.342 56.287 -0.001 0.000 0.802 162 K CB 2.834 35.357 32.500 0.038 0.000 1.171 162 K HN 0.444 nan 8.250 nan 0.000 0.426 163 V N 1.771 121.751 119.914 0.110 0.000 2.638 163 V HA 0.399 4.517 4.120 -0.003 0.000 0.306 163 V C -0.910 175.304 176.094 0.200 0.000 1.052 163 V CA -0.903 61.505 62.300 0.179 0.000 0.885 163 V CB 1.780 33.744 31.823 0.234 0.000 0.999 163 V HN 0.874 nan 8.190 nan 0.000 0.424 164 N N 4.183 123.005 118.700 0.203 0.000 2.258 164 N HA 0.744 5.482 4.740 -0.003 0.000 0.299 164 N C -1.346 174.301 175.510 0.229 0.000 1.047 164 N CA -0.250 52.814 53.050 0.023 0.000 0.814 164 N CB 2.771 41.230 38.487 -0.046 0.000 1.413 164 N HN 0.637 nan 8.380 nan 0.000 0.478 165 F N -0.573 119.257 119.950 -0.201 0.000 2.799 165 F HA 0.502 5.027 4.527 -0.003 0.000 0.316 165 F C -1.743 173.933 175.800 -0.206 0.000 1.155 165 F CA -1.056 56.855 58.000 -0.148 0.000 0.916 165 F CB 0.809 39.730 39.000 -0.132 0.000 1.294 165 F HN 0.185 nan 8.300 nan 0.000 0.447 166 K N 2.639 123.036 120.400 -0.004 0.000 2.292 166 K HA 0.675 4.993 4.320 -0.003 0.000 0.257 166 K C -1.407 175.054 176.600 -0.232 0.000 0.940 166 K CA -0.888 55.315 56.287 -0.141 0.000 0.811 166 K CB 2.387 34.841 32.500 -0.076 0.000 1.120 166 K HN 0.455 nan 8.250 nan 0.000 0.428 167 I N 3.063 123.405 120.570 -0.380 0.000 2.377 167 I HA 0.310 4.478 4.170 -0.003 0.000 0.293 167 I C -0.087 175.759 176.117 -0.452 0.000 0.987 167 I CA -0.772 60.113 61.300 -0.691 0.000 1.185 167 I CB 1.511 39.131 38.000 -0.634 0.000 1.341 167 I HN 0.488 nan 8.210 nan 0.000 0.455 168 R N 5.415 125.757 120.500 -0.264 0.000 2.265 168 R HA 0.392 4.730 4.340 -0.003 0.000 0.328 168 R C -0.651 175.514 176.300 -0.225 0.000 0.969 168 R CA -0.665 55.340 56.100 -0.159 0.000 0.832 168 R CB 1.124 31.418 30.300 -0.010 0.000 1.139 168 R HN 0.455 nan 8.270 nan 0.000 0.457 169 H N 2.157 121.213 119.070 -0.024 0.000 2.562 169 H HA 0.155 4.711 4.556 -0.001 0.000 0.314 169 H C -0.111 175.220 175.328 0.004 0.000 1.079 169 H CA -0.653 55.373 56.048 -0.037 0.000 1.349 169 H CB 0.953 30.737 29.762 0.038 0.000 1.432 169 H HN 0.361 nan 8.280 nan 0.000 0.479 170 N N 3.273 122.037 118.700 0.107 0.000 2.447 170 N HA 0.037 4.775 4.740 -0.003 0.000 0.263 170 N C 0.406 175.975 175.510 0.098 0.000 1.226 170 N CA 0.217 53.317 53.050 0.084 0.000 0.906 170 N CB 0.756 39.282 38.487 0.064 0.000 1.060 170 N HN 0.456 nan 8.380 nan 0.000 0.468 171 I N 1.198 121.816 120.570 0.079 0.000 2.577 171 I HA 0.046 4.214 4.170 -0.003 0.000 0.300 171 I C 1.872 178.024 176.117 0.059 0.000 0.990 171 I CA -0.565 60.776 61.300 0.069 0.000 1.283 171 I CB 1.118 39.153 38.000 0.058 0.000 1.411 171 I HN 0.596 nan 8.210 nan 0.000 0.515 172 E N 2.235 122.469 120.200 0.055 0.000 2.268 172 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 172 E C 0.565 177.189 176.600 0.040 0.000 0.995 172 E CA 1.155 57.586 56.400 0.051 0.000 0.836 172 E CB -0.261 29.469 29.700 0.049 0.000 0.763 172 E HN 0.764 nan 8.360 nan 0.000 0.491 173 D N 0.036 120.458 120.400 0.036 0.000 2.336 173 D HA 0.066 4.704 4.640 -0.003 0.000 0.229 173 D C 1.337 177.654 176.300 0.029 0.000 1.061 173 D CA 0.647 54.665 54.000 0.030 0.000 0.875 173 D CB 0.363 41.178 40.800 0.026 0.000 0.904 173 D HN 0.361 nan 8.370 nan 0.000 0.525 174 G N -0.855 107.965 108.800 0.033 0.000 2.217 174 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.246 174 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.246 174 G C 0.529 175.447 174.900 0.030 0.000 0.990 174 G CA 0.394 45.512 45.100 0.030 0.000 0.627 174 G HN 0.635 nan 8.290 nan 0.000 0.522 175 S N -0.921 114.799 115.700 0.032 0.000 2.546 175 S HA 0.789 5.257 4.470 -0.003 0.000 0.265 175 S C 0.477 175.101 174.600 0.041 0.000 1.190 175 S CA 0.565 58.784 58.200 0.032 0.000 1.014 175 S CB 1.084 64.302 63.200 0.030 0.000 1.087 175 S HN 1.653 nan 8.310 nan 0.000 0.525 176 V N 0.714 120.654 119.914 0.043 0.000 2.841 176 V HA 0.691 4.810 4.120 -0.003 0.000 0.310 176 V C -1.163 174.973 176.094 0.070 0.000 1.090 176 V CA -1.006 61.327 62.300 0.054 0.000 0.930 176 V CB 1.349 33.192 31.823 0.034 0.000 1.014 176 V HN 0.782 nan 8.190 nan 0.000 0.425 177 Q N 3.195 123.062 119.800 0.112 0.000 2.368 177 Q HA 0.595 4.934 4.340 -0.003 0.000 0.256 177 Q C -1.088 175.000 176.000 0.145 0.000 0.980 177 Q CA -0.305 55.591 55.803 0.156 0.000 0.887 177 Q CB 1.228 30.101 28.738 0.226 0.000 1.221 177 Q HN 0.858 nan 8.270 nan 0.000 0.458 178 L N 2.763 124.034 121.223 0.079 0.000 2.380 178 L HA 0.611 4.949 4.340 -0.003 0.000 0.273 178 L C -0.139 176.706 176.870 -0.041 0.000 1.138 178 L CA -0.643 54.197 54.840 -0.001 0.000 0.832 178 L CB 0.909 42.960 42.059 -0.014 0.000 1.124 178 L HN 0.794 nan 8.230 nan 0.000 0.454 179 A N 3.063 125.785 122.820 -0.163 0.000 2.466 179 A HA 0.286 4.605 4.320 -0.003 0.000 0.291 179 A C -0.722 176.723 177.584 -0.232 0.000 1.234 179 A CA -0.643 51.161 52.037 -0.389 0.000 0.752 179 A CB 0.441 19.142 19.000 -0.498 0.000 1.153 179 A HN 0.689 nan 8.150 nan 0.000 0.458 180 D N 1.862 122.150 120.400 -0.188 0.000 2.316 180 D HA 0.252 4.890 4.640 -0.003 0.000 0.245 180 D C -0.725 175.489 176.300 -0.143 0.000 1.171 180 D CA 0.389 54.328 54.000 -0.102 0.000 0.856 180 D CB 0.570 41.422 40.800 0.086 0.000 1.090 180 D HN 0.582 nan 8.370 nan 0.000 0.476 181 H N 2.082 120.769 119.070 -0.639 0.000 2.467 181 H HA 0.278 4.834 4.556 -0.001 0.000 0.326 181 H C -0.769 174.105 175.328 -0.756 0.000 1.094 181 H CA -0.143 55.472 56.048 -0.722 0.000 1.253 181 H CB 0.569 29.465 29.762 -1.443 0.000 1.439 181 H HN 0.310 nan 8.280 nan 0.000 0.479 182 Y N 1.370 121.637 120.300 -0.055 0.000 2.364 182 Y HA 0.343 4.893 4.550 -0.001 0.000 0.340 182 Y C 0.105 176.027 175.900 0.038 0.000 0.975 182 Y CA -0.644 57.476 58.100 0.033 0.000 1.089 182 Y CB 1.706 40.236 38.460 0.116 0.000 1.192 182 Y HN 0.548 nan 8.280 nan 0.000 0.454 183 Q N 2.790 122.699 119.800 0.182 0.000 2.389 183 Q HA 0.539 4.877 4.340 -0.003 0.000 0.277 183 Q C -1.896 174.189 176.000 0.142 0.000 1.082 183 Q CA -0.947 54.959 55.803 0.172 0.000 0.810 183 Q CB 2.587 31.461 28.738 0.227 0.000 1.374 183 Q HN 0.806 nan 8.270 nan 0.000 0.422 184 Q N 1.900 121.772 119.800 0.119 0.000 2.331 184 Q HA 0.484 4.822 4.340 -0.003 0.000 0.272 184 Q C -1.797 174.246 176.000 0.072 0.000 1.062 184 Q CA -0.596 55.247 55.803 0.067 0.000 0.806 184 Q CB 1.909 30.687 28.738 0.067 0.000 1.312 184 Q HN 0.642 nan 8.270 nan 0.000 0.431 185 N N 0.773 119.464 118.700 -0.014 0.000 2.269 185 N HA 0.623 5.361 4.740 -0.003 0.000 0.304 185 N C -1.615 173.899 175.510 0.007 0.000 1.072 185 N CA -0.506 52.560 53.050 0.026 0.000 0.802 185 N CB 2.212 40.664 38.487 -0.058 0.000 1.348 185 N HN 0.543 nan 8.380 nan 0.000 0.484 186 T N -1.941 112.741 114.554 0.214 0.000 2.916 186 T HA 0.574 4.923 4.350 -0.003 0.000 0.298 186 T C -3.097 171.830 174.700 0.378 0.000 1.031 186 T CA -2.014 60.235 62.100 0.248 0.000 0.993 186 T CB 2.266 71.220 68.868 0.143 0.000 1.045 186 T HN 0.175 nan 8.240 nan 0.000 0.454 187 P HA 0.289 nan 4.420 nan 0.000 0.269 187 P C 0.607 178.019 177.300 0.186 0.000 1.209 187 P CA -0.470 62.787 63.100 0.262 0.000 0.776 187 P CB 1.126 32.914 31.700 0.146 0.000 0.876 188 I N 0.889 121.553 120.570 0.156 0.000 2.406 188 I HA -0.027 4.141 4.170 -0.003 0.000 0.249 188 I C 1.724 177.888 176.117 0.078 0.000 1.122 188 I CA 1.009 62.375 61.300 0.109 0.000 1.431 188 I CB -0.590 37.463 38.000 0.089 0.000 1.087 188 I HN 0.449 nan 8.210 nan 0.000 0.424 189 G N -0.456 108.385 108.800 0.068 0.000 2.599 189 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.264 189 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.264 189 G C -0.026 174.901 174.900 0.046 0.000 1.200 189 G CA -0.107 45.021 45.100 0.047 0.000 0.896 189 G HN 0.088 nan 8.290 nan 0.000 0.536 190 D N -1.024 119.396 120.400 0.034 0.000 2.360 190 D HA 0.151 4.790 4.640 -0.003 0.000 0.210 190 D C 1.645 177.960 176.300 0.024 0.000 1.047 190 D CA 0.410 54.428 54.000 0.031 0.000 0.854 190 D CB -0.098 40.717 40.800 0.025 0.000 0.936 190 D HN 0.464 nan 8.370 nan 0.000 0.514 191 G N 0.826 109.636 108.800 0.018 0.000 2.634 191 G HA2 0.335 4.293 3.960 -0.003 0.000 0.255 191 G HA3 0.335 4.293 3.960 -0.003 0.000 0.255 191 G C -2.024 172.881 174.900 0.008 0.000 1.205 191 G CA -0.821 44.283 45.100 0.008 0.000 0.884 191 G HN 0.072 nan 8.290 nan 0.000 0.549 192 P HA 0.289 nan 4.420 nan 0.000 0.269 192 P C -0.290 176.999 177.300 -0.019 0.000 1.215 192 P CA -0.091 63.009 63.100 -0.001 0.000 0.780 192 P CB 1.162 32.858 31.700 -0.007 0.000 0.898 193 V N -0.667 119.243 119.914 -0.007 0.000 3.007 193 V HA 0.468 4.586 4.120 -0.003 0.000 0.311 193 V C -0.257 175.835 176.094 -0.004 0.000 1.120 193 V CA -1.298 60.977 62.300 -0.041 0.000 0.980 193 V CB 1.724 33.533 31.823 -0.024 0.000 1.033 193 V HN 0.285 nan 8.190 nan 0.000 0.429 194 L N 3.509 124.704 121.223 -0.047 0.000 2.361 194 L HA 0.419 4.757 4.340 -0.003 0.000 0.278 194 L C -0.413 176.524 176.870 0.111 0.000 1.113 194 L CA -0.025 54.805 54.840 -0.018 0.000 0.849 194 L CB 0.551 42.545 42.059 -0.108 0.000 1.155 194 L HN 0.495 nan 8.230 nan 0.000 0.452 195 L N 6.454 127.734 121.223 0.095 0.000 2.272 195 L HA 0.489 4.827 4.340 -0.003 0.000 0.289 195 L C -1.964 174.987 176.870 0.135 0.000 1.032 195 L CA -1.827 53.078 54.840 0.108 0.000 0.810 195 L CB 1.541 43.641 42.059 0.068 0.000 1.205 195 L HN 0.411 nan 8.230 nan 0.000 0.422 196 P HA 0.213 nan 4.420 nan 0.000 0.284 196 P C -1.007 176.444 177.300 0.252 0.000 1.258 196 P CA -0.650 62.657 63.100 0.345 0.000 0.824 196 P CB 1.107 33.060 31.700 0.421 0.000 1.038 197 D N 1.027 121.532 120.400 0.174 0.000 2.390 197 D HA 0.016 4.654 4.640 -0.003 0.000 0.236 197 D C 0.327 176.680 176.300 0.089 0.000 1.189 197 D CA 0.497 54.482 54.000 -0.025 0.000 0.887 197 D CB -0.019 40.616 40.800 -0.275 0.000 1.198 197 D HN 0.259 nan 8.370 nan 0.000 0.444 198 N N 2.128 120.874 118.700 0.077 0.000 2.359 198 N HA 0.006 4.744 4.740 -0.003 0.000 0.261 198 N C 0.228 175.845 175.510 0.178 0.000 1.267 198 N CA 0.551 53.666 53.050 0.110 0.000 0.864 198 N CB 0.126 38.669 38.487 0.093 0.000 1.063 198 N HN 0.462 nan 8.380 nan 0.000 0.474 199 H N -0.444 118.674 119.070 0.080 0.000 2.984 199 H HA 0.481 5.034 4.556 -0.005 0.000 0.277 199 H C -1.146 174.257 175.328 0.125 0.000 1.502 199 H CA -0.846 55.229 56.048 0.045 0.000 1.195 199 H CB 0.815 30.530 29.762 -0.078 0.000 1.866 199 H HN 0.489 nan 8.280 nan 0.000 0.594 200 Y N -0.626 119.648 120.300 -0.042 0.000 2.615 200 Y HA 0.683 5.231 4.550 -0.004 0.000 0.341 200 Y C -1.752 174.046 175.900 -0.171 0.000 1.089 200 Y CA -1.479 56.445 58.100 -0.293 0.000 1.049 200 Y CB 1.482 39.574 38.460 -0.613 0.000 1.296 200 Y HN 0.500 nan 8.280 nan 0.000 0.470 201 L N 2.580 123.790 121.223 -0.023 0.000 2.307 201 L HA 0.546 4.884 4.340 -0.003 0.000 0.284 201 L C -0.518 176.411 176.870 0.099 0.000 1.023 201 L CA -0.908 53.902 54.840 -0.050 0.000 0.810 201 L CB 2.016 44.070 42.059 -0.009 0.000 1.231 201 L HN 0.732 nan 8.230 nan 0.000 0.423 202 S N 2.138 117.864 115.700 0.045 0.000 2.452 202 S HA 0.488 4.956 4.470 -0.003 0.000 0.284 202 S C -0.872 173.727 174.600 -0.002 0.000 1.171 202 S CA -0.362 57.900 58.200 0.103 0.000 1.064 202 S CB 0.364 63.634 63.200 0.116 0.000 0.967 202 S HN 0.224 nan 8.310 nan 0.000 0.484 203 Y N 1.941 122.242 120.300 0.003 0.000 2.377 203 Y HA 0.463 5.009 4.550 -0.007 0.000 0.339 203 Y C 0.351 176.298 175.900 0.077 0.000 1.011 203 Y CA -0.631 57.486 58.100 0.028 0.000 1.093 203 Y CB 1.448 39.909 38.460 0.002 0.000 1.201 203 Y HN 0.531 nan 8.280 nan 0.000 0.455 204 Q N 1.376 121.306 119.800 0.217 0.000 2.356 204 Q HA 0.714 5.052 4.340 -0.003 0.000 0.270 204 Q C -1.341 174.792 176.000 0.222 0.000 1.058 204 Q CA -0.786 55.150 55.803 0.220 0.000 0.802 204 Q CB 2.380 31.242 28.738 0.206 0.000 1.303 204 Q HN 0.547 nan 8.270 nan 0.000 0.444 205 S N 0.806 116.624 115.700 0.196 0.000 2.571 205 S HA 0.872 5.340 4.470 -0.003 0.000 0.284 205 S C -1.480 173.182 174.600 0.104 0.000 1.128 205 S CA -0.812 57.443 58.200 0.091 0.000 0.970 205 S CB 1.737 64.868 63.200 -0.115 0.000 1.039 205 S HN 0.636 nan 8.310 nan 0.000 0.485 206 A N 3.315 126.172 122.820 0.060 0.000 2.356 206 A HA 0.821 5.139 4.320 -0.003 0.000 0.310 206 A C -1.108 176.477 177.584 0.003 0.000 1.075 206 A CA -0.627 51.445 52.037 0.059 0.000 0.746 206 A CB 0.761 19.814 19.000 0.088 0.000 1.221 206 A HN 0.768 nan 8.150 nan 0.000 0.443 207 L N 2.351 123.543 121.223 -0.052 0.000 2.329 207 L HA 0.749 5.087 4.340 -0.003 0.000 0.279 207 L C 0.395 177.251 176.870 -0.024 0.000 1.014 207 L CA -0.437 54.300 54.840 -0.171 0.000 0.814 207 L CB 1.980 43.676 42.059 -0.604 0.000 1.257 207 L HN 0.959 nan 8.230 nan 0.000 0.424 208 S N 1.785 117.561 115.700 0.126 0.000 2.776 208 S HA 0.717 5.185 4.470 -0.003 0.000 0.292 208 S C -1.267 173.462 174.600 0.214 0.000 1.187 208 S CA -1.082 57.255 58.200 0.228 0.000 0.834 208 S CB 2.742 66.010 63.200 0.114 0.000 1.199 208 S HN 0.359 nan 8.310 nan 0.000 0.514 209 K N 0.977 121.448 120.400 0.119 0.000 2.375 209 K HA 0.503 4.821 4.320 -0.003 0.000 0.249 209 K C -1.779 174.942 176.600 0.202 0.000 0.942 209 K CA -0.485 55.841 56.287 0.065 0.000 0.806 209 K CB 1.845 34.296 32.500 -0.082 0.000 1.227 209 K HN 0.803 nan 8.250 nan 0.000 0.430 210 D N 3.199 123.852 120.400 0.422 0.000 2.347 210 D HA 0.197 4.835 4.640 -0.003 0.000 0.235 210 D C -1.602 174.724 176.300 0.044 0.000 1.149 210 D CA -2.120 51.937 54.000 0.095 0.000 0.850 210 D CB 1.334 42.068 40.800 -0.110 0.000 1.061 210 D HN 0.044 nan 8.370 nan 0.000 0.487 211 P HA -0.064 nan 4.420 nan 0.000 0.225 211 P C 0.296 177.588 177.300 -0.013 0.000 1.148 211 P CA 0.694 63.802 63.100 0.013 0.000 0.779 211 P CB 0.333 32.037 31.700 0.007 0.000 0.780 212 N N -0.445 118.229 118.700 -0.044 0.000 2.270 212 N HA 0.021 4.759 4.740 -0.003 0.000 0.198 212 N C 0.213 175.667 175.510 -0.094 0.000 1.117 212 N CA 0.229 53.244 53.050 -0.058 0.000 0.845 212 N CB 0.172 38.626 38.487 -0.055 0.000 0.980 212 N HN 0.216 nan 8.380 nan 0.000 0.486 213 E N 1.387 121.498 120.200 -0.148 0.000 2.134 213 E HA 0.188 4.536 4.350 -0.003 0.000 0.278 213 E C 0.613 177.147 176.600 -0.111 0.000 0.959 213 E CA -0.342 55.910 56.400 -0.248 0.000 0.783 213 E CB 0.762 30.046 29.700 -0.693 0.000 1.095 213 E HN -0.155 nan 8.360 nan 0.000 0.399 214 K N 3.556 123.919 120.400 -0.061 0.000 2.314 214 K HA 0.154 4.472 4.320 -0.003 0.000 0.198 214 K C 0.342 176.969 176.600 0.044 0.000 1.045 214 K CA 0.260 56.549 56.287 0.003 0.000 0.988 214 K CB 0.165 32.664 32.500 -0.001 0.000 0.783 214 K HN 0.374 nan 8.250 nan 0.000 0.484 215 R N 1.544 122.064 120.500 0.033 0.000 2.649 215 R HA 0.068 4.407 4.340 -0.003 0.000 0.270 215 R C -0.029 176.407 176.300 0.227 0.000 1.105 215 R CA -0.490 55.669 56.100 0.099 0.000 1.193 215 R CB 0.237 30.583 30.300 0.077 0.000 1.120 215 R HN -0.071 nan 8.270 nan 0.000 0.561 216 D N 1.395 121.952 120.400 0.261 0.000 2.343 216 D HA 0.059 4.697 4.640 -0.003 0.000 0.255 216 D C -0.601 176.018 176.300 0.531 0.000 1.187 216 D CA 0.403 54.627 54.000 0.373 0.000 0.875 216 D CB 0.368 41.370 40.800 0.338 0.000 1.136 216 D HN 0.536 nan 8.370 nan 0.000 0.469 217 H N 1.633 120.755 119.070 0.086 0.000 2.948 217 H HA 0.516 5.071 4.556 -0.003 0.000 0.315 217 H C -1.703 172.969 175.328 -1.093 0.000 1.360 217 H CA -1.112 54.684 56.048 -0.419 0.000 1.125 217 H CB 0.888 30.537 29.762 -0.188 0.000 1.844 217 H HN 0.424 nan 8.280 nan 0.000 0.529 218 M N 2.130 121.117 119.600 -1.022 0.000 2.322 218 M HA 0.425 4.903 4.480 -0.003 0.000 0.286 218 M C -2.095 174.153 176.300 -0.086 0.000 1.111 218 M CA -0.772 54.148 55.300 -0.633 0.000 0.941 218 M CB 2.152 34.379 32.600 -0.622 0.000 1.671 218 M HN 0.393 nan 8.290 nan 0.000 0.470 219 V N 5.229 125.151 119.914 0.013 0.000 2.398 219 V HA 0.564 4.682 4.120 -0.003 0.000 0.286 219 V C -1.009 175.115 176.094 0.050 0.000 1.026 219 V CA -0.686 61.631 62.300 0.028 0.000 0.868 219 V CB 1.592 33.441 31.823 0.044 0.000 0.982 219 V HN 0.730 nan 8.190 nan 0.000 0.443 220 L N 6.867 128.122 121.223 0.054 0.000 2.356 220 L HA 0.733 5.071 4.340 -0.003 0.000 0.277 220 L C -1.184 175.679 176.870 -0.012 0.000 0.996 220 L CA -0.425 54.463 54.840 0.080 0.000 0.822 220 L CB 1.623 43.859 42.059 0.295 0.000 1.256 220 L HN 0.588 nan 8.230 nan 0.000 0.413 221 L N 4.612 125.813 121.223 -0.038 0.000 2.325 221 L HA 0.633 4.971 4.340 -0.003 0.000 0.281 221 L C -0.909 175.876 176.870 -0.142 0.000 1.004 221 L CA 0.171 54.937 54.840 -0.122 0.000 0.823 221 L CB 1.502 43.519 42.059 -0.070 0.000 1.236 221 L HN 0.737 nan 8.230 nan 0.000 0.415 222 E N 4.260 124.292 120.200 -0.280 0.000 2.266 222 E HA 0.488 4.836 4.350 -0.003 0.000 0.268 222 E C -1.709 174.594 176.600 -0.495 0.000 0.879 222 E CA -0.548 55.731 56.400 -0.201 0.000 0.762 222 E CB 2.175 31.854 29.700 -0.034 0.000 1.199 222 E HN 0.417 nan 8.360 nan 0.000 0.422 223 F N 1.139 121.067 119.950 -0.038 0.000 2.507 223 F HA 0.460 4.987 4.527 0.000 0.000 0.325 223 F C -0.444 175.234 175.800 -0.204 0.000 1.116 223 F CA -0.802 57.152 58.000 -0.076 0.000 0.930 223 F CB 1.789 40.769 39.000 -0.033 0.000 1.146 223 F HN 0.079 nan 8.300 nan 0.000 0.447 224 V N 2.187 122.036 119.914 -0.108 0.000 2.612 224 V HA 0.565 4.683 4.120 -0.003 0.000 0.301 224 V C -0.805 175.144 176.094 -0.242 0.000 1.059 224 V CA -0.634 61.423 62.300 -0.404 0.000 0.886 224 V CB 2.145 33.537 31.823 -0.717 0.000 1.007 224 V HN 0.795 nan 8.190 nan 0.000 0.426 225 T N 3.752 118.158 114.554 -0.248 0.000 2.879 225 T HA 0.710 5.058 4.350 -0.003 0.000 0.290 225 T C 0.118 174.613 174.700 -0.342 0.000 0.993 225 T CA -0.258 61.705 62.100 -0.229 0.000 0.975 225 T CB 1.770 70.561 68.868 -0.129 0.000 0.981 225 T HN 0.961 nan 8.240 nan 0.000 0.439 226 A N 2.523 125.025 122.820 -0.531 0.000 2.386 226 A HA 0.889 5.207 4.320 -0.003 0.000 0.248 226 A C 0.383 177.655 177.584 -0.521 0.000 1.082 226 A CA -0.159 51.477 52.037 -0.667 0.000 0.789 226 A CB 0.096 18.262 19.000 -1.390 0.000 1.025 226 A HN 1.313 nan 8.150 nan 0.000 0.490 227 A N -0.810 121.636 122.820 -0.625 0.000 2.536 227 A HA 0.757 5.075 4.320 -0.003 0.000 0.293 227 A C 0.532 177.706 177.584 -0.683 0.000 1.119 227 A CA 0.046 51.710 52.037 -0.621 0.000 0.654 227 A CB 0.018 18.608 19.000 -0.683 0.000 1.291 227 A HN 2.644 nan 8.150 nan 0.000 0.439 228 G N -1.355 107.241 108.800 -0.341 0.000 2.179 228 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.220 228 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.220 228 G C -0.077 174.851 174.900 0.047 0.000 0.990 228 G CA 0.196 45.263 45.100 -0.055 0.000 0.646 228 G HN 1.176 nan 8.290 nan 0.000 0.517 229 I N 3.175 123.757 120.570 0.020 0.000 2.428 229 I HA 0.327 4.495 4.170 -0.003 0.000 0.279 229 I C 1.242 177.471 176.117 0.187 0.000 1.040 229 I CA -0.209 61.132 61.300 0.068 0.000 1.171 229 I CB 1.136 39.126 38.000 -0.016 0.000 1.312 229 I HN 0.284 nan 8.210 nan 0.000 0.470 230 T N 0.000 114.612 114.554 0.097 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 230 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658