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 3dqf_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 53.980 54.000 -0.033 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 -1 P HA -0.107 nan 4.420 nan 0.000 0.225 -1 P C 1.504 178.784 177.300 -0.032 0.000 1.148 -1 P CA 0.460 63.544 63.100 -0.027 0.000 0.779 -1 P CB 0.243 31.928 31.700 -0.024 0.000 0.780 0 M N 0.124 119.700 119.600 -0.039 0.000 2.132 0 M HA -0.076 4.391 4.480 -0.022 0.000 0.263 0 M C 1.861 178.131 176.300 -0.051 0.000 1.065 0 M CA 1.703 56.975 55.300 -0.046 0.000 1.122 0 M CB -1.323 31.244 32.600 -0.056 0.000 1.365 0 M HN -0.298 nan 8.290 nan 0.000 0.411 1 V N -0.624 119.256 119.914 -0.056 0.000 2.295 1 V HA -0.237 3.870 4.120 -0.022 0.000 0.246 1 V C 2.518 178.594 176.094 -0.031 0.000 1.049 1 V CA 2.013 64.279 62.300 -0.057 0.000 1.024 1 V CB -1.202 30.582 31.823 -0.065 0.000 0.648 1 V HN 0.654 nan 8.190 nan 0.000 0.447 2 S N -0.689 114.995 115.700 -0.026 0.000 2.374 2 S HA -0.318 4.139 4.470 -0.022 0.000 0.227 2 S C 2.147 176.739 174.600 -0.012 0.000 1.037 2 S CA 2.321 60.511 58.200 -0.017 0.000 1.024 2 S CB -0.329 62.859 63.200 -0.020 0.000 0.861 2 S HN 0.619 nan 8.310 nan 0.000 0.456 3 K N 0.049 120.438 120.400 -0.019 0.000 2.032 3 K HA -0.102 4.205 4.320 -0.022 0.000 0.209 3 K C 2.136 178.741 176.600 0.007 0.000 1.048 3 K CA 1.543 57.818 56.287 -0.021 0.000 0.927 3 K CB -0.800 31.685 32.500 -0.025 0.000 0.712 3 K HN 0.432 nan 8.250 nan 0.000 0.441 4 G N 0.696 109.520 108.800 0.040 0.000 2.418 4 G HA2 -0.241 3.706 3.960 -0.022 0.000 0.217 4 G HA3 -0.241 3.706 3.960 -0.022 0.000 0.217 4 G C 1.172 176.182 174.900 0.184 0.000 1.158 4 G CA 0.797 45.984 45.100 0.145 0.000 0.771 4 G HN 0.434 nan 8.290 nan 0.000 0.545 5 E N 0.314 120.564 120.200 0.083 0.000 2.051 5 E HA -0.098 4.239 4.350 -0.022 0.000 0.192 5 E C 2.449 179.088 176.600 0.065 0.000 0.991 5 E CA 1.048 57.496 56.400 0.080 0.000 0.799 5 E CB -0.072 29.647 29.700 0.032 0.000 0.748 5 E HN 0.537 nan 8.360 nan 0.000 0.449 6 E N 0.343 120.550 120.200 0.013 0.000 2.204 6 E HA -0.135 4.202 4.350 -0.022 0.000 0.194 6 E C 2.094 178.643 176.600 -0.085 0.000 0.989 6 E CA 0.499 56.881 56.400 -0.031 0.000 0.824 6 E CB 0.057 29.726 29.700 -0.051 0.000 0.756 6 E HN 0.252 nan 8.360 nan 0.000 0.477 7 L N -0.606 120.552 121.223 -0.109 0.000 2.179 7 L HA -0.063 4.264 4.340 -0.022 0.000 0.208 7 L C 1.378 177.984 176.870 -0.440 0.000 1.096 7 L CA 0.794 55.415 54.840 -0.366 0.000 0.779 7 L CB 0.097 41.880 42.059 -0.459 0.000 0.922 7 L HN 0.091 nan 8.230 nan 0.000 0.443 8 F N -1.247 118.724 119.950 0.035 0.000 2.653 8 F HA 0.022 4.535 4.527 -0.023 0.000 0.304 8 F C 2.251 178.115 175.800 0.107 0.000 1.092 8 F CA 0.255 58.317 58.000 0.102 0.000 1.279 8 F CB -0.323 38.707 39.000 0.049 0.000 1.044 8 F HN 0.031 nan 8.300 nan 0.000 0.564 9 T N -2.259 112.379 114.554 0.140 0.000 2.699 9 T HA -0.051 4.286 4.350 -0.022 0.000 0.268 9 T C 1.561 176.342 174.700 0.135 0.000 1.036 9 T CA 1.345 63.516 62.100 0.119 0.000 1.147 9 T CB -0.598 68.306 68.868 0.060 0.000 0.862 9 T HN 0.290 nan 8.240 nan 0.000 0.446 10 G N 0.500 109.387 108.800 0.146 0.000 3.286 10 G HA2 0.548 4.495 3.960 -0.022 0.000 0.166 10 G HA3 0.548 4.495 3.960 -0.022 0.000 0.166 10 G C -1.008 174.008 174.900 0.193 0.000 1.155 10 G CA -0.470 44.723 45.100 0.155 0.000 0.871 10 G HN 0.292 nan 8.290 nan 0.000 0.637 11 V N 0.769 120.771 119.914 0.148 0.000 2.432 11 V HA 0.484 4.591 4.120 -0.022 0.000 0.275 11 V C -0.275 175.901 176.094 0.137 0.000 1.043 11 V CA -0.456 61.925 62.300 0.136 0.000 0.925 11 V CB 1.142 33.010 31.823 0.075 0.000 0.985 11 V HN 0.327 nan 8.190 nan 0.000 0.466 12 V N 7.794 127.823 119.914 0.192 0.000 2.417 12 V HA 0.414 4.521 4.120 -0.022 0.000 0.291 12 V C -2.173 173.993 176.094 0.120 0.000 1.024 12 V CA -1.918 60.517 62.300 0.226 0.000 0.861 12 V CB 2.020 34.118 31.823 0.459 0.000 0.985 12 V HN 0.732 nan 8.190 nan 0.000 0.436 13 P HA 0.395 nan 4.420 nan 0.000 0.271 13 P C -0.798 176.514 177.300 0.019 0.000 1.218 13 P CA 0.014 63.126 63.100 0.019 0.000 0.780 13 P CB 1.094 32.807 31.700 0.022 0.000 0.901 14 I N 1.696 122.239 120.570 -0.045 0.000 2.689 14 I HA 0.417 4.574 4.170 -0.022 0.000 0.299 14 I C -0.552 175.536 176.117 -0.049 0.000 1.059 14 I CA -1.084 60.196 61.300 -0.033 0.000 1.055 14 I CB 2.179 40.122 38.000 -0.095 0.000 1.243 14 I HN 0.136 nan 8.210 nan 0.000 0.425 15 L N 6.594 127.806 121.223 -0.018 0.000 2.385 15 L HA 0.703 5.030 4.340 -0.022 0.000 0.273 15 L C -1.199 175.686 176.870 0.024 0.000 0.990 15 L CA -0.469 54.360 54.840 -0.018 0.000 0.821 15 L CB 1.914 43.970 42.059 -0.005 0.000 1.279 15 L HN 0.299 nan 8.230 nan 0.000 0.412 16 V N 3.932 123.870 119.914 0.040 0.000 2.680 16 V HA 0.705 4.812 4.120 -0.022 0.000 0.309 16 V C -0.827 175.352 176.094 0.142 0.000 1.052 16 V CA -0.657 61.728 62.300 0.142 0.000 0.908 16 V CB 2.026 34.023 31.823 0.289 0.000 1.001 16 V HN 0.718 nan 8.190 nan 0.000 0.431 17 E N 3.753 124.050 120.200 0.162 0.000 2.263 17 E HA 0.542 4.879 4.350 -0.022 0.000 0.268 17 E C -1.431 175.274 176.600 0.175 0.000 0.884 17 E CA -0.503 55.984 56.400 0.144 0.000 0.766 17 E CB 3.159 32.912 29.700 0.088 0.000 1.196 17 E HN 0.593 nan 8.360 nan 0.000 0.416 18 L N 2.384 123.729 121.223 0.203 0.000 2.381 18 L HA 0.480 4.807 4.340 -0.022 0.000 0.274 18 L C -1.244 175.648 176.870 0.036 0.000 0.988 18 L CA -0.553 54.391 54.840 0.174 0.000 0.824 18 L CB 1.447 43.731 42.059 0.374 0.000 1.263 18 L HN 0.226 nan 8.230 nan 0.000 0.410 19 D N 3.675 124.035 120.400 -0.067 0.000 2.256 19 D HA 0.649 5.276 4.640 -0.022 0.000 0.240 19 D C -0.309 175.765 176.300 -0.377 0.000 1.062 19 D CA 0.057 53.946 54.000 -0.184 0.000 0.832 19 D CB 2.175 42.904 40.800 -0.119 0.000 1.135 19 D HN 0.724 nan 8.370 nan 0.000 0.484 20 G N 0.800 109.153 108.800 -0.746 0.000 2.571 20 G HA2 0.476 4.423 3.960 -0.022 0.000 0.304 20 G HA3 0.476 4.423 3.960 -0.022 0.000 0.304 20 G C -1.442 172.920 174.900 -0.897 0.000 1.314 20 G CA -0.506 43.917 45.100 -1.128 0.000 0.975 20 G HN 0.288 nan 8.290 nan 0.000 0.485 21 D N 0.862 120.980 120.400 -0.471 0.000 2.602 21 D HA 0.361 4.988 4.640 -0.022 0.000 0.245 21 D C -1.207 175.087 176.300 -0.010 0.000 1.325 21 D CA -0.282 53.622 54.000 -0.160 0.000 0.952 21 D CB 1.914 42.646 40.800 -0.114 0.000 1.317 21 D HN 0.171 nan 8.370 nan 0.000 0.577 22 V N 4.718 124.714 119.914 0.136 0.000 2.326 22 V HA 0.289 4.396 4.120 -0.022 0.000 0.281 22 V C 0.259 176.468 176.094 0.192 0.000 1.015 22 V CA -0.772 61.611 62.300 0.137 0.000 0.823 22 V CB 0.906 32.738 31.823 0.015 0.000 1.009 22 V HN 0.670 nan 8.190 nan 0.000 0.436 23 N N 4.117 122.936 118.700 0.198 0.000 2.708 23 N HA -0.222 4.505 4.740 -0.022 0.000 0.249 23 N C 1.239 176.745 175.510 -0.007 0.000 1.097 23 N CA 1.736 54.876 53.050 0.149 0.000 0.710 23 N CB -1.078 37.551 38.487 0.236 0.000 1.032 23 N HN 1.407 nan 8.380 nan 0.000 0.551 24 G N -1.646 107.142 108.800 -0.019 0.000 2.184 24 G HA2 -0.361 3.586 3.960 -0.022 0.000 0.264 24 G HA3 -0.361 3.586 3.960 -0.022 0.000 0.264 24 G C -0.217 174.584 174.900 -0.164 0.000 0.975 24 G CA 0.452 45.491 45.100 -0.102 0.000 0.642 24 G HN 0.700 nan 8.290 nan 0.000 0.536 25 H N 1.716 120.813 119.070 0.046 0.000 3.160 25 H HA 0.258 4.801 4.556 -0.022 0.000 0.257 25 H C 0.803 176.225 175.328 0.158 0.000 1.140 25 H CA 0.427 56.521 56.048 0.075 0.000 1.492 25 H CB 0.288 30.076 29.762 0.044 0.000 1.529 25 H HN 0.399 nan 8.280 nan 0.000 0.490 26 K N 3.498 124.007 120.400 0.183 0.000 2.144 26 K HA 0.405 4.712 4.320 -0.022 0.000 0.270 26 K C -0.293 176.446 176.600 0.232 0.000 1.005 26 K CA -0.373 55.971 56.287 0.094 0.000 0.932 26 K CB 1.101 33.602 32.500 0.002 0.000 1.021 26 K HN 0.405 nan 8.250 nan 0.000 0.462 27 F N -2.649 117.289 119.950 -0.018 0.000 2.725 27 F HA 0.444 4.945 4.527 -0.043 0.000 0.309 27 F C -1.256 174.546 175.800 0.003 0.000 1.132 27 F CA -0.998 56.993 58.000 -0.014 0.000 0.957 27 F CB 1.148 40.116 39.000 -0.053 0.000 1.286 27 F HN 0.244 nan 8.300 nan 0.000 0.440 28 S N 1.170 116.977 115.700 0.179 0.000 2.542 28 S HA 0.891 5.347 4.470 -0.022 0.000 0.293 28 S C -1.275 173.487 174.600 0.271 0.000 1.089 28 S CA -0.809 57.469 58.200 0.130 0.000 0.961 28 S CB 2.159 65.406 63.200 0.079 0.000 1.062 28 S HN 0.657 nan 8.310 nan 0.000 0.483 29 V N 1.703 121.791 119.914 0.290 0.000 2.709 29 V HA 0.610 4.717 4.120 -0.022 0.000 0.308 29 V C -0.451 175.794 176.094 0.252 0.000 1.062 29 V CA -0.648 61.862 62.300 0.350 0.000 0.901 29 V CB 2.226 34.368 31.823 0.532 0.000 1.003 29 V HN 0.845 nan 8.190 nan 0.000 0.425 30 S N 1.770 117.589 115.700 0.197 0.000 2.472 30 S HA 0.856 5.313 4.470 -0.022 0.000 0.303 30 S C 0.140 174.767 174.600 0.046 0.000 1.099 30 S CA -0.423 57.842 58.200 0.108 0.000 1.077 30 S CB 1.815 65.052 63.200 0.061 0.000 1.031 30 S HN 1.162 nan 8.310 nan 0.000 0.487 31 G N 1.531 110.305 108.800 -0.045 0.000 2.571 31 G HA2 0.694 4.640 3.960 -0.022 0.000 0.304 31 G HA3 0.694 4.640 3.960 -0.022 0.000 0.304 31 G C -1.536 173.176 174.900 -0.315 0.000 1.314 31 G CA -0.657 44.214 45.100 -0.382 0.000 0.975 31 G HN 0.589 nan 8.290 nan 0.000 0.485 32 E N -0.313 119.654 120.200 -0.388 0.000 2.340 32 E HA 0.716 5.053 4.350 -0.022 0.000 0.273 32 E C 0.021 176.442 176.600 -0.298 0.000 0.891 32 E CA -0.746 55.500 56.400 -0.256 0.000 0.757 32 E CB 2.719 32.313 29.700 -0.177 0.000 1.231 32 E HN 0.893 nan 8.360 nan 0.000 0.439 33 G N 1.387 110.054 108.800 -0.222 0.000 2.498 33 G HA2 0.308 4.255 3.960 -0.022 0.000 0.181 33 G HA3 0.308 4.255 3.960 -0.022 0.000 0.181 33 G C -1.602 173.192 174.900 -0.178 0.000 1.169 33 G CA -0.507 44.467 45.100 -0.210 0.000 0.992 33 G HN 0.591 nan 8.290 nan 0.000 0.490 34 E N -1.317 118.756 120.200 -0.212 0.000 2.407 34 E HA 0.613 4.950 4.350 -0.022 0.000 0.279 34 E C -0.621 175.765 176.600 -0.356 0.000 1.012 34 E CA -0.830 55.441 56.400 -0.215 0.000 0.800 34 E CB 1.733 31.360 29.700 -0.121 0.000 1.276 34 E HN 1.290 nan 8.360 nan 0.000 0.452 35 G N 0.282 108.801 108.800 -0.469 0.000 2.563 35 G HA2 0.497 4.444 3.960 -0.022 0.000 0.302 35 G HA3 0.497 4.444 3.960 -0.022 0.000 0.302 35 G C -1.656 173.186 174.900 -0.097 0.000 1.301 35 G CA -0.480 44.201 45.100 -0.699 0.000 0.965 35 G HN 0.434 nan 8.290 nan 0.000 0.480 36 D N 0.802 121.257 120.400 0.090 0.000 2.346 36 D HA 0.450 5.077 4.640 -0.022 0.000 0.255 36 D C 1.043 177.547 176.300 0.341 0.000 1.276 36 D CA -0.090 54.082 54.000 0.286 0.000 0.941 36 D CB 1.315 42.277 40.800 0.271 0.000 1.199 36 D HN 0.386 nan 8.370 nan 0.000 0.537 37 A N 2.201 125.285 122.820 0.440 0.000 2.067 37 A HA -0.087 4.220 4.320 -0.022 0.000 0.219 37 A C 1.990 179.639 177.584 0.108 0.000 1.158 37 A CA 1.391 53.606 52.037 0.297 0.000 0.661 37 A CB -0.304 18.815 19.000 0.199 0.000 0.801 37 A HN 0.532 nan 8.150 nan 0.000 0.452 38 T N -0.907 113.670 114.554 0.038 0.000 2.721 38 T HA -0.209 4.128 4.350 -0.022 0.000 0.268 38 T C 1.205 175.616 174.700 -0.481 0.000 1.038 38 T CA 2.152 64.081 62.100 -0.287 0.000 1.145 38 T CB -0.426 68.161 68.868 -0.468 0.000 0.858 38 T HN 0.708 nan 8.240 nan 0.000 0.459 39 Y N -0.391 119.978 120.300 0.115 0.000 2.467 39 Y HA 0.446 4.981 4.550 -0.025 0.000 0.250 39 Y C 1.808 177.799 175.900 0.152 0.000 1.155 39 Y CA -0.331 57.844 58.100 0.126 0.000 1.249 39 Y CB 0.076 38.624 38.460 0.147 0.000 1.146 39 Y HN 0.249 nan 8.280 nan 0.000 0.524 40 G N 1.222 110.133 108.800 0.186 0.000 2.160 40 G HA2 -0.342 3.605 3.960 -0.022 0.000 0.251 40 G HA3 -0.342 3.605 3.960 -0.022 0.000 0.251 40 G C 0.114 175.060 174.900 0.076 0.000 1.008 40 G CA 0.309 45.478 45.100 0.114 0.000 0.724 40 G HN 0.357 nan 8.290 nan 0.000 0.514 41 K N -0.246 120.198 120.400 0.073 0.000 2.185 41 K HA 0.742 5.049 4.320 -0.022 0.000 0.269 41 K C -0.429 176.016 176.600 -0.257 0.000 0.987 41 K CA -0.874 55.293 56.287 -0.200 0.000 0.865 41 K CB 0.574 33.053 32.500 -0.035 0.000 1.090 41 K HN 0.076 nan 8.250 nan 0.000 0.450 42 L N 2.679 123.671 121.223 -0.385 0.000 2.408 42 L HA 0.430 4.757 4.340 -0.022 0.000 0.268 42 L C -0.761 175.931 176.870 -0.297 0.000 0.986 42 L CA -0.424 54.219 54.840 -0.329 0.000 0.820 42 L CB 2.420 44.332 42.059 -0.246 0.000 1.303 42 L HN 0.609 nan 8.230 nan 0.000 0.411 43 T N 3.971 118.375 114.554 -0.250 0.000 2.840 43 T HA 0.810 5.147 4.350 -0.022 0.000 0.287 43 T C -0.711 173.861 174.700 -0.214 0.000 0.991 43 T CA -0.340 61.641 62.100 -0.199 0.000 0.964 43 T CB 0.790 69.558 68.868 -0.167 0.000 0.954 43 T HN 0.269 nan 8.240 nan 0.000 0.438 44 L N 2.610 123.701 121.223 -0.220 0.000 2.434 44 L HA 0.651 4.978 4.340 -0.022 0.000 0.260 44 L C -0.497 176.100 176.870 -0.454 0.000 0.983 44 L CA -0.937 53.667 54.840 -0.393 0.000 0.820 44 L CB 2.633 44.414 42.059 -0.463 0.000 1.361 44 L HN 0.373 nan 8.230 nan 0.000 0.410 45 K N 1.822 121.867 120.400 -0.591 0.000 2.397 45 K HA 0.653 4.960 4.320 -0.022 0.000 0.253 45 K C -1.783 174.399 176.600 -0.698 0.000 0.932 45 K CA -0.436 55.570 56.287 -0.467 0.000 0.795 45 K CB 1.350 33.701 32.500 -0.248 0.000 1.159 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.056 123.865 119.950 -0.236 0.000 2.480 46 F HA 0.541 5.137 4.527 0.116 0.000 0.329 46 F C 0.016 175.727 175.800 -0.148 0.000 1.091 46 F CA -0.789 57.053 58.000 -0.264 0.000 0.972 46 F CB 1.456 40.197 39.000 -0.431 0.000 1.150 46 F HN 0.242 nan 8.300 nan 0.000 0.467 47 I N 2.157 122.844 120.570 0.196 0.000 2.499 47 I HA 0.228 4.384 4.170 -0.022 0.000 0.288 47 I C -1.015 175.347 176.117 0.409 0.000 1.048 47 I CA -0.676 60.775 61.300 0.253 0.000 1.062 47 I CB 1.891 39.953 38.000 0.104 0.000 1.238 47 I HN 0.568 nan 8.210 nan 0.000 0.426 48 C N 5.221 124.841 119.300 0.533 0.000 2.540 48 C HA 0.196 4.643 4.460 -0.022 0.000 0.377 48 C C 1.841 176.982 174.990 0.252 0.000 1.274 48 C CA -0.018 59.241 59.018 0.401 0.000 1.718 48 C CB -0.680 27.256 27.740 0.326 0.000 2.391 48 C HN 0.964 nan 8.230 nan 0.000 0.565 49 T N 0.744 115.419 114.554 0.203 0.000 3.113 49 T HA -0.056 4.281 4.350 -0.022 0.000 0.256 49 T C 1.198 175.967 174.700 0.115 0.000 1.131 49 T CA 1.195 63.376 62.100 0.135 0.000 1.074 49 T CB -0.358 68.576 68.868 0.110 0.000 0.944 49 T HN 0.835 nan 8.240 nan 0.000 0.516 50 T N -2.218 112.418 114.554 0.135 0.000 3.069 50 T HA 0.607 4.944 4.350 -0.022 0.000 0.252 50 T C 1.351 176.109 174.700 0.098 0.000 1.053 50 T CA 0.153 62.321 62.100 0.112 0.000 0.964 50 T CB 0.108 69.056 68.868 0.133 0.000 1.005 50 T HN 0.837 nan 8.240 nan 0.000 0.532 51 G N 1.675 110.537 108.800 0.103 0.000 2.659 51 G HA2 -0.114 3.833 3.960 -0.022 0.000 0.214 51 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.214 51 G C -0.866 174.082 174.900 0.080 0.000 1.191 51 G CA -0.532 44.617 45.100 0.082 0.000 1.141 51 G HN 0.567 nan 8.290 nan 0.000 0.581 52 K N 0.415 120.838 120.400 0.039 0.000 2.298 52 K HA 0.529 4.836 4.320 -0.022 0.000 0.280 52 K C -0.001 176.553 176.600 -0.078 0.000 1.032 52 K CA -0.534 55.750 56.287 -0.005 0.000 0.958 52 K CB 0.775 33.251 32.500 -0.041 0.000 0.978 52 K HN 0.561 nan 8.250 nan 0.000 0.472 53 L N 7.842 128.968 121.223 -0.162 0.000 2.360 53 L HA 0.234 4.561 4.340 -0.022 0.000 0.276 53 L C -1.799 174.834 176.870 -0.395 0.000 1.121 53 L CA -1.268 53.296 54.840 -0.460 0.000 0.845 53 L CB 1.051 42.596 42.059 -0.856 0.000 1.143 53 L HN 0.646 nan 8.230 nan 0.000 0.452 54 P HA 0.005 nan 4.420 nan 0.000 0.249 54 P C -0.273 176.664 177.300 -0.605 0.000 1.229 54 P CA 0.434 63.292 63.100 -0.404 0.000 0.788 54 P CB 0.104 31.565 31.700 -0.399 0.000 1.072 55 V N -4.791 114.675 119.914 -0.746 0.000 3.046 55 V HA 0.720 4.827 4.120 -0.022 0.000 0.316 55 V C -3.150 172.572 176.094 -0.619 0.000 1.104 55 V CA -3.384 58.454 62.300 -0.769 0.000 1.006 55 V CB 1.360 32.795 31.823 -0.647 0.000 1.058 55 V HN -0.336 nan 8.190 nan 0.000 0.440 56 P HA 0.200 nan 4.420 nan 0.000 0.271 56 P C -0.182 177.045 177.300 -0.122 0.000 1.216 56 P CA 0.225 63.220 63.100 -0.176 0.000 0.771 56 P CB 0.406 32.028 31.700 -0.131 0.000 0.864 57 W N 4.525 125.887 121.300 0.102 0.000 2.321 57 W HA -0.147 4.463 4.660 -0.083 0.000 0.306 57 W C -0.650 175.946 176.519 0.127 0.000 1.217 57 W CA 1.547 58.991 57.345 0.164 0.000 1.257 57 W CB -2.321 27.346 29.460 0.344 0.000 1.145 57 W HN 0.555 nan 8.180 nan 0.000 0.509 58 P HA -0.198 nan 4.420 nan 0.000 0.219 58 P C 1.563 179.033 177.300 0.283 0.000 1.146 58 P CA 2.760 66.063 63.100 0.338 0.000 0.808 58 P CB -0.546 31.328 31.700 0.289 0.000 0.779 59 T N -3.867 110.709 114.554 0.037 0.000 3.072 59 T HA -0.006 4.331 4.350 -0.022 0.000 0.266 59 T C 1.422 176.299 174.700 0.295 0.000 1.127 59 T CA 0.777 62.948 62.100 0.118 0.000 1.107 59 T CB -0.942 67.914 68.868 -0.021 0.000 0.910 59 T HN 0.081 nan 8.240 nan 0.000 0.513 60 L N 0.240 121.521 121.223 0.096 0.000 2.616 60 L HA 0.267 4.594 4.340 -0.022 0.000 0.229 60 L C 2.428 179.141 176.870 -0.262 0.000 1.110 60 L CA -0.160 54.548 54.840 -0.221 0.000 0.884 60 L CB -0.051 41.634 42.059 -0.623 0.000 1.115 60 L HN 0.093 nan 8.230 nan 0.000 0.481 61 V N 0.592 120.540 119.914 0.056 0.000 2.282 61 V HA -0.328 3.779 4.120 -0.022 0.000 0.249 61 V C 2.762 178.860 176.094 0.007 0.000 1.057 61 V CA 2.764 65.075 62.300 0.017 0.000 1.032 61 V CB -0.970 30.731 31.823 -0.204 0.000 0.645 61 V HN 0.679 nan 8.190 nan 0.000 0.447 62 T N -3.428 111.191 114.554 0.107 0.000 2.915 62 T HA -0.169 4.168 4.350 -0.022 0.000 0.269 62 T C 1.752 176.523 174.700 0.119 0.000 1.071 62 T CA 1.768 63.937 62.100 0.114 0.000 1.132 62 T CB -0.550 68.501 68.868 0.305 0.000 0.878 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.470 116.051 114.554 0.044 0.000 2.770 63 T HA 0.184 4.521 4.350 -0.022 0.000 0.263 63 T C 0.526 175.243 174.700 0.028 0.000 1.039 63 T CA 0.557 62.644 62.100 -0.022 0.000 1.142 63 T CB -0.414 68.334 68.868 -0.201 0.000 0.868 63 T HN 0.284 nan 8.240 nan 0.000 0.435 69 M N -0.667 118.943 119.600 0.016 0.000 2.460 69 M HA -0.128 4.339 4.480 -0.022 0.000 0.263 69 M C 2.233 178.274 176.300 -0.432 0.000 1.071 69 M CA 1.508 56.557 55.300 -0.417 0.000 1.096 69 M CB -0.379 31.481 32.600 -1.232 0.000 1.408 69 M HN 0.823 nan 8.290 nan 0.000 0.463 70 C N -1.077 118.133 119.300 -0.150 0.000 2.422 70 C HA -0.070 4.377 4.460 -0.022 0.000 0.286 70 C C 1.891 176.453 174.990 -0.712 0.000 1.412 70 C CA -0.092 58.725 59.018 -0.334 0.000 1.786 70 C CB -1.993 25.541 27.740 -0.343 0.000 1.835 70 C HN 0.378 nan 8.230 nan 0.000 0.533 71 F N 1.933 121.777 119.950 -0.178 0.000 2.765 71 F HA 0.451 4.961 4.527 -0.029 0.000 0.302 71 F C 1.799 177.534 175.800 -0.108 0.000 1.111 71 F CA 0.065 57.993 58.000 -0.121 0.000 1.359 71 F CB -0.679 38.315 39.000 -0.010 0.000 1.097 71 F HN 0.208 nan 8.300 nan 0.000 0.577 72 A N 1.111 123.924 122.820 -0.011 0.000 2.483 72 A HA 0.161 4.468 4.320 -0.022 0.000 0.238 72 A C 0.748 178.333 177.584 0.001 0.000 1.070 72 A CA -0.366 51.631 52.037 -0.067 0.000 0.770 72 A CB 0.085 19.010 19.000 -0.125 0.000 1.008 72 A HN 0.377 nan 8.150 nan 0.000 0.497 73 R N 1.862 122.321 120.500 -0.069 0.000 2.196 73 R HA 0.297 4.624 4.340 -0.022 0.000 0.340 73 R C -1.604 174.615 176.300 -0.135 0.000 1.043 73 R CA -0.177 55.900 56.100 -0.040 0.000 0.883 73 R CB 0.063 30.339 30.300 -0.041 0.000 1.078 73 R HN 0.670 nan 8.270 nan 0.000 0.462 74 Y N 6.261 126.507 120.300 -0.090 0.000 2.436 74 Y HA 0.220 4.755 4.550 -0.025 0.000 0.343 74 Y C -1.647 174.179 175.900 -0.123 0.000 1.008 74 Y CA -1.976 56.056 58.100 -0.113 0.000 1.241 74 Y CB 0.788 39.184 38.460 -0.107 0.000 1.153 74 Y HN 0.576 nan 8.280 nan 0.000 0.521 75 P HA -0.157 nan 4.420 nan 0.000 0.266 75 P C 0.952 178.225 177.300 -0.046 0.000 1.193 75 P CA 0.274 63.333 63.100 -0.069 0.000 0.770 75 P CB 0.778 32.387 31.700 -0.152 0.000 0.836 76 D N 2.092 122.510 120.400 0.030 0.000 2.126 76 D HA -0.270 4.357 4.640 -0.022 0.000 0.190 76 D C 1.392 177.723 176.300 0.051 0.000 1.001 76 D CA 1.554 55.578 54.000 0.040 0.000 0.841 76 D CB -0.175 40.659 40.800 0.057 0.000 0.949 76 D HN 0.624 nan 8.370 nan 0.000 0.446 77 H N -0.238 118.846 119.070 0.023 0.000 2.541 77 H HA -0.074 4.469 4.556 -0.021 0.000 0.289 77 H C 1.490 176.860 175.328 0.069 0.000 1.054 77 H CA 0.718 56.786 56.048 0.033 0.000 1.250 77 H CB -0.447 29.332 29.762 0.028 0.000 1.369 77 H HN 0.301 nan 8.280 nan 0.000 0.578 78 M N 0.302 119.745 119.600 -0.262 0.000 2.313 78 M HA 0.127 4.594 4.480 -0.022 0.000 0.273 78 M C 1.516 177.818 176.300 0.004 0.000 1.049 78 M CA -0.161 55.093 55.300 -0.076 0.000 1.004 78 M CB 0.612 33.114 32.600 -0.164 0.000 1.461 78 M HN -0.009 nan 8.290 nan 0.000 0.514 79 K N 0.914 121.279 120.400 -0.058 0.000 2.218 79 K HA -0.180 4.127 4.320 -0.022 0.000 0.205 79 K C 1.451 177.902 176.600 -0.249 0.000 1.046 79 K CA 1.229 57.438 56.287 -0.130 0.000 0.933 79 K CB -0.145 32.303 32.500 -0.085 0.000 0.728 79 K HN 0.553 nan 8.250 nan 0.000 0.454 80 Q N -0.243 119.368 119.800 -0.315 0.000 2.500 80 Q HA -0.108 4.219 4.340 -0.022 0.000 0.213 80 Q C 0.828 176.463 176.000 -0.608 0.000 0.974 80 Q CA 0.742 56.273 55.803 -0.452 0.000 0.918 80 Q CB 0.123 28.581 28.738 -0.467 0.000 0.980 80 Q HN 0.464 nan 8.270 nan 0.000 0.505 81 H N -1.092 117.847 119.070 -0.218 0.000 2.594 81 H HA 0.098 4.640 4.556 -0.023 0.000 0.279 81 H C -0.266 174.819 175.328 -0.405 0.000 1.042 81 H CA 0.007 55.907 56.048 -0.248 0.000 1.177 81 H CB 0.508 30.097 29.762 -0.288 0.000 1.524 81 H HN 0.076 nan 8.280 nan 0.000 0.537 82 D N 1.021 121.074 120.400 -0.578 0.000 2.494 82 D HA -0.056 4.571 4.640 -0.022 0.000 0.217 82 D C 1.041 177.112 176.300 -0.381 0.000 1.153 82 D CA -0.518 52.956 54.000 -0.877 0.000 0.954 82 D CB -0.392 39.759 40.800 -1.080 0.000 1.034 82 D HN 0.079 nan 8.370 nan 0.000 0.518 83 F N 3.248 122.927 119.950 -0.451 0.000 2.134 83 F HA -0.159 4.352 4.527 -0.027 0.000 0.299 83 F C 1.155 176.724 175.800 -0.386 0.000 1.097 83 F CA 1.411 59.136 58.000 -0.458 0.000 1.264 83 F CB -0.208 38.398 39.000 -0.656 0.000 1.001 83 F HN 0.207 nan 8.300 nan 0.000 0.479 84 F N 1.063 120.901 119.950 -0.186 0.000 2.102 84 F HA -0.126 4.396 4.527 -0.008 0.000 0.298 84 F C 2.373 178.071 175.800 -0.170 0.000 1.105 84 F CA 1.747 59.614 58.000 -0.223 0.000 1.239 84 F CB -1.023 37.957 39.000 -0.034 0.000 0.991 84 F HN -0.151 nan 8.300 nan 0.000 0.474 85 K N 0.237 120.606 120.400 -0.051 0.000 2.211 85 K HA -0.107 4.200 4.320 -0.022 0.000 0.203 85 K C 2.280 178.872 176.600 -0.013 0.000 1.050 85 K CA 1.357 57.612 56.287 -0.053 0.000 0.945 85 K CB -0.393 32.007 32.500 -0.167 0.000 0.732 85 K HN 0.318 nan 8.250 nan 0.000 0.451 86 S N 1.037 116.633 115.700 -0.173 0.000 2.399 86 S HA -0.119 4.338 4.470 -0.022 0.000 0.231 86 S C 2.169 176.665 174.600 -0.173 0.000 1.022 86 S CA 1.026 59.117 58.200 -0.181 0.000 0.983 86 S CB -0.175 62.882 63.200 -0.239 0.000 0.803 86 S HN 0.276 nan 8.310 nan 0.000 0.480 87 A N 1.287 123.951 122.820 -0.260 0.000 2.119 87 A HA 0.361 4.668 4.320 -0.022 0.000 0.216 87 A C 1.149 178.749 177.584 0.026 0.000 1.152 87 A CA 0.304 52.242 52.037 -0.164 0.000 0.708 87 A CB -0.402 18.455 19.000 -0.239 0.000 0.805 87 A HN 0.507 nan 8.150 nan 0.000 0.460 88 M N 0.050 119.714 119.600 0.107 0.000 2.241 88 M HA 0.183 4.650 4.480 -0.022 0.000 0.335 88 M C -1.607 174.758 176.300 0.108 0.000 1.122 88 M CA -2.227 53.199 55.300 0.211 0.000 1.164 88 M CB -0.072 32.799 32.600 0.453 0.000 1.459 88 M HN -0.012 nan 8.290 nan 0.000 0.461 89 P HA 0.008 nan 4.420 nan 0.000 0.235 89 P C 0.509 177.917 177.300 0.180 0.000 1.177 89 P CA 0.921 64.144 63.100 0.205 0.000 0.785 89 P CB 0.284 31.997 31.700 0.021 0.000 0.885 90 E N 0.519 120.777 120.200 0.097 0.000 2.085 90 E HA 0.132 4.469 4.350 -0.022 0.000 0.194 90 E C 1.404 178.044 176.600 0.066 0.000 0.994 90 E CA 1.519 57.963 56.400 0.072 0.000 0.801 90 E CB -0.719 29.012 29.700 0.052 0.000 0.743 90 E HN 0.354 nan 8.360 nan 0.000 0.453 91 G N -1.028 107.816 108.800 0.073 0.000 2.422 91 G HA2 0.011 3.958 3.960 -0.022 0.000 0.607 91 G HA3 0.011 3.958 3.960 -0.022 0.000 0.607 91 G C -1.335 173.630 174.900 0.109 0.000 1.270 91 G CA -0.597 44.515 45.100 0.021 0.000 0.992 91 G HN 0.267 nan 8.290 nan 0.000 0.499 92 Y N -2.573 117.792 120.300 0.109 0.000 2.609 92 Y HA 0.801 5.331 4.550 -0.032 0.000 0.342 92 Y C -0.087 175.918 175.900 0.175 0.000 1.058 92 Y CA -1.648 56.550 58.100 0.164 0.000 1.055 92 Y CB 1.147 39.762 38.460 0.257 0.000 1.292 92 Y HN 0.708 nan 8.280 nan 0.000 0.476 93 V N 2.457 122.621 119.914 0.415 0.000 2.509 93 V HA 0.370 4.477 4.120 -0.022 0.000 0.284 93 V C -0.498 175.849 176.094 0.422 0.000 1.047 93 V CA -0.502 61.988 62.300 0.318 0.000 0.952 93 V CB 1.216 33.162 31.823 0.205 0.000 0.988 93 V HN 0.841 nan 8.190 nan 0.000 0.469 94 Q N 3.312 123.328 119.800 0.361 0.000 2.309 94 Q HA 0.504 4.831 4.340 -0.022 0.000 0.270 94 Q C -1.056 175.078 176.000 0.223 0.000 1.023 94 Q CA -0.457 55.550 55.803 0.340 0.000 0.758 94 Q CB 1.692 30.688 28.738 0.429 0.000 1.247 94 Q HN 0.823 nan 8.270 nan 0.000 0.455 95 E N 2.961 123.270 120.200 0.181 0.000 2.222 95 E HA 0.541 4.878 4.350 -0.022 0.000 0.267 95 E C -1.052 175.624 176.600 0.127 0.000 0.884 95 E CA -0.801 55.677 56.400 0.130 0.000 0.764 95 E CB 1.941 31.704 29.700 0.105 0.000 1.169 95 E HN 0.410 nan 8.360 nan 0.000 0.413 96 R N 1.110 121.666 120.500 0.093 0.000 2.795 96 R HA 0.547 4.874 4.340 -0.022 0.000 0.275 96 R C -0.970 175.322 176.300 -0.014 0.000 0.981 96 R CA -0.850 55.291 56.100 0.067 0.000 0.917 96 R CB 2.362 32.699 30.300 0.062 0.000 1.202 96 R HN 0.411 nan 8.270 nan 0.000 0.469 97 T N 2.489 117.007 114.554 -0.061 0.000 2.807 97 T HA 0.536 4.873 4.350 -0.022 0.000 0.279 97 T C -0.055 174.391 174.700 -0.423 0.000 0.993 97 T CA -0.490 61.422 62.100 -0.313 0.000 0.970 97 T CB 1.053 69.621 68.868 -0.500 0.000 0.950 97 T HN 0.322 nan 8.240 nan 0.000 0.441 98 I N 3.376 123.606 120.570 -0.565 0.000 2.410 98 I HA 0.399 4.556 4.170 -0.022 0.000 0.286 98 I C -1.083 174.593 176.117 -0.734 0.000 1.009 98 I CA -0.751 60.139 61.300 -0.684 0.000 1.111 98 I CB 1.218 38.745 38.000 -0.789 0.000 1.262 98 I HN 0.545 nan 8.210 nan 0.000 0.443 99 F N 6.098 125.774 119.950 -0.456 0.000 2.334 99 F HA 0.412 4.929 4.527 -0.017 0.000 0.367 99 F C -0.115 175.445 175.800 -0.400 0.000 1.115 99 F CA -0.482 57.325 58.000 -0.322 0.000 1.116 99 F CB 0.539 39.412 39.000 -0.211 0.000 1.230 99 F HN 0.221 nan 8.300 nan 0.000 0.484 100 F N 2.818 122.719 119.950 -0.081 0.000 2.444 100 F HA 0.241 4.736 4.527 -0.054 0.000 0.360 100 F C 0.700 176.478 175.800 -0.037 0.000 1.106 100 F CA -0.847 57.120 58.000 -0.056 0.000 1.170 100 F CB 0.662 39.620 39.000 -0.069 0.000 1.113 100 F HN 0.285 nan 8.300 nan 0.000 0.521 101 K N 3.945 124.414 120.400 0.116 0.000 2.491 101 K HA -0.056 4.251 4.320 -0.022 0.000 0.279 101 K C 0.310 176.944 176.600 0.058 0.000 1.026 101 K CA 0.566 56.889 56.287 0.060 0.000 1.070 101 K CB -0.027 32.499 32.500 0.042 0.000 0.887 101 K HN 0.690 nan 8.250 nan 0.000 0.481 102 D N 1.651 122.063 120.400 0.019 0.000 3.041 102 D HA -0.210 4.417 4.640 -0.022 0.000 0.220 102 D C -0.357 175.941 176.300 -0.003 0.000 1.157 102 D CA 1.448 55.453 54.000 0.007 0.000 0.876 102 D CB -0.615 40.195 40.800 0.016 0.000 1.107 102 D HN 0.744 nan 8.370 nan 0.000 0.422 103 D N -1.924 118.460 120.400 -0.026 0.000 3.309 103 D HA 0.494 5.121 4.640 -0.022 0.000 0.335 103 D C 0.484 176.594 176.300 -0.317 0.000 1.393 103 D CA 0.332 54.268 54.000 -0.107 0.000 0.963 103 D CB 0.473 41.267 40.800 -0.010 0.000 1.431 103 D HN -0.001 nan 8.370 nan 0.000 0.583 104 G N -0.758 107.506 108.800 -0.893 0.000 2.535 104 G HA2 0.495 4.442 3.960 -0.022 0.000 0.282 104 G HA3 0.495 4.442 3.960 -0.022 0.000 0.282 104 G C -0.465 173.861 174.900 -0.956 0.000 1.350 104 G CA -0.257 43.959 45.100 -1.473 0.000 1.039 104 G HN 0.656 nan 8.290 nan 0.000 0.509 105 N N -2.669 115.639 118.700 -0.654 0.000 2.229 105 N HA 0.471 5.198 4.740 -0.022 0.000 0.298 105 N C -1.739 173.916 175.510 0.242 0.000 1.114 105 N CA -0.842 52.089 53.050 -0.198 0.000 0.776 105 N CB 1.603 39.856 38.487 -0.391 0.000 1.501 105 N HN 0.319 nan 8.380 nan 0.000 0.474 106 Y N 0.213 120.615 120.300 0.169 0.000 2.334 106 Y HA 0.472 4.986 4.550 -0.061 0.000 0.328 106 Y C 0.020 175.861 175.900 -0.098 0.000 1.130 106 Y CA -1.014 57.150 58.100 0.107 0.000 1.163 106 Y CB 1.391 39.936 38.460 0.141 0.000 1.207 106 Y HN 0.426 nan 8.280 nan 0.000 0.471 107 K N 1.762 122.223 120.400 0.101 0.000 2.413 107 K HA 0.543 4.850 4.320 -0.022 0.000 0.257 107 K C -0.671 175.931 176.600 0.004 0.000 0.946 107 K CA -0.747 55.537 56.287 -0.004 0.000 0.823 107 K CB 1.755 34.239 32.500 -0.026 0.000 1.109 107 K HN 0.715 nan 8.250 nan 0.000 0.427 108 T N -0.001 114.558 114.554 0.007 0.000 2.841 108 T HA 0.483 4.820 4.350 -0.022 0.000 0.283 108 T C -0.560 174.161 174.700 0.035 0.000 1.000 108 T CA -1.001 61.105 62.100 0.010 0.000 0.977 108 T CB 1.720 70.598 68.868 0.018 0.000 0.979 108 T HN 0.513 nan 8.240 nan 0.000 0.446 109 R N 1.528 122.048 120.500 0.033 0.000 2.513 109 R HA 0.729 5.056 4.340 -0.022 0.000 0.301 109 R C -1.266 175.075 176.300 0.069 0.000 0.968 109 R CA -0.632 55.503 56.100 0.058 0.000 0.872 109 R CB 1.583 31.912 30.300 0.048 0.000 1.177 109 R HN 0.979 nan 8.270 nan 0.000 0.444 110 A N 3.502 126.385 122.820 0.104 0.000 2.413 110 A HA 0.525 4.831 4.320 -0.022 0.000 0.307 110 A C -1.201 176.446 177.584 0.105 0.000 1.087 110 A CA -0.727 51.373 52.037 0.106 0.000 0.750 110 A CB 1.711 20.792 19.000 0.136 0.000 1.296 110 A HN 0.753 nan 8.150 nan 0.000 0.423 111 E N 0.640 120.878 120.200 0.064 0.000 2.176 111 E HA 0.511 4.848 4.350 -0.022 0.000 0.267 111 E C -1.420 175.152 176.600 -0.046 0.000 0.893 111 E CA -0.645 55.770 56.400 0.024 0.000 0.761 111 E CB 2.224 31.939 29.700 0.024 0.000 1.133 111 E HN 0.364 nan 8.360 nan 0.000 0.409 112 V N 4.361 124.161 119.914 -0.191 0.000 2.384 112 V HA 0.483 4.590 4.120 -0.022 0.000 0.287 112 V C -0.149 175.747 176.094 -0.330 0.000 1.020 112 V CA -0.536 61.572 62.300 -0.320 0.000 0.850 112 V CB 1.012 32.483 31.823 -0.586 0.000 0.987 112 V HN 0.694 nan 8.190 nan 0.000 0.436 113 K N 3.323 123.593 120.400 -0.217 0.000 2.642 113 K HA 0.534 4.841 4.320 -0.022 0.000 0.290 113 K C -1.669 174.824 176.600 -0.178 0.000 1.006 113 K CA -0.916 55.286 56.287 -0.141 0.000 0.869 113 K CB 1.269 33.747 32.500 -0.037 0.000 1.499 113 K HN 0.212 nan 8.250 nan 0.000 0.403 114 F N 1.392 121.325 119.950 -0.029 0.000 2.429 114 F HA 0.239 4.758 4.527 -0.013 0.000 0.348 114 F C 0.455 176.243 175.800 -0.020 0.000 1.109 114 F CA 0.171 58.151 58.000 -0.033 0.000 1.232 114 F CB 0.993 39.951 39.000 -0.070 0.000 1.157 114 F HN 0.318 nan 8.300 nan 0.000 0.564 115 E N 2.636 122.936 120.200 0.166 0.000 2.346 115 E HA 0.368 4.705 4.350 -0.022 0.000 0.239 115 E C 0.644 177.315 176.600 0.118 0.000 0.943 115 E CA 0.008 56.470 56.400 0.104 0.000 0.751 115 E CB 1.099 30.832 29.700 0.055 0.000 1.241 115 E HN 0.817 nan 8.360 nan 0.000 0.423 116 G N 4.412 113.273 108.800 0.101 0.000 2.556 116 G HA2 -0.348 3.598 3.960 -0.022 0.000 0.283 116 G HA3 -0.348 3.598 3.960 -0.022 0.000 0.283 116 G C 0.524 175.482 174.900 0.098 0.000 1.177 116 G CA 0.339 45.476 45.100 0.062 0.000 0.978 116 G HN 0.493 nan 8.290 nan 0.000 0.554 117 D N 1.236 121.685 120.400 0.083 0.000 2.347 117 D HA 0.172 4.799 4.640 -0.022 0.000 0.213 117 D C 1.241 177.702 176.300 0.268 0.000 0.985 117 D CA 1.314 55.378 54.000 0.108 0.000 0.879 117 D CB -0.072 40.757 40.800 0.049 0.000 0.919 117 D HN 0.366 nan 8.370 nan 0.000 0.526 118 T N 1.866 116.554 114.554 0.224 0.000 2.806 118 T HA 0.210 4.546 4.350 -0.022 0.000 0.290 118 T C 0.083 174.812 174.700 0.050 0.000 0.966 118 T CA -0.618 61.567 62.100 0.141 0.000 1.060 118 T CB 1.812 70.720 68.868 0.066 0.000 0.927 118 T HN -0.084 nan 8.240 nan 0.000 0.485 119 L N 5.624 126.790 121.223 -0.095 0.000 2.260 119 L HA 0.506 4.833 4.340 -0.022 0.000 0.289 119 L C -0.823 175.972 176.870 -0.125 0.000 1.057 119 L CA -0.210 54.395 54.840 -0.391 0.000 0.811 119 L CB 0.451 42.333 42.059 -0.294 0.000 1.184 119 L HN 0.389 nan 8.230 nan 0.000 0.429 120 V N 5.334 125.164 119.914 -0.140 0.000 2.581 120 V HA 0.445 4.552 4.120 -0.022 0.000 0.303 120 V C -0.153 175.928 176.094 -0.022 0.000 1.041 120 V CA -0.829 61.446 62.300 -0.040 0.000 0.907 120 V CB 2.010 33.820 31.823 -0.021 0.000 0.994 120 V HN 0.818 nan 8.190 nan 0.000 0.442 121 N N 3.490 122.215 118.700 0.041 0.000 2.576 121 N HA 0.355 5.082 4.740 -0.022 0.000 0.269 121 N C -0.789 174.781 175.510 0.101 0.000 1.058 121 N CA -0.508 52.587 53.050 0.075 0.000 0.860 121 N CB 1.093 39.668 38.487 0.146 0.000 1.249 121 N HN 0.586 nan 8.380 nan 0.000 0.525 122 R N 3.333 123.876 120.500 0.071 0.000 2.255 122 R HA 0.533 4.860 4.340 -0.022 0.000 0.326 122 R C -0.428 175.920 176.300 0.079 0.000 0.986 122 R CA -0.547 55.597 56.100 0.073 0.000 0.847 122 R CB 1.087 31.414 30.300 0.046 0.000 1.111 122 R HN 0.501 nan 8.270 nan 0.000 0.452 123 I N 1.740 122.363 120.570 0.089 0.000 2.509 123 I HA 0.272 4.428 4.170 -0.022 0.000 0.293 123 I C -0.266 175.863 176.117 0.020 0.000 1.020 123 I CA -0.697 60.645 61.300 0.070 0.000 1.088 123 I CB 2.346 40.406 38.000 0.100 0.000 1.267 123 I HN 0.389 nan 8.210 nan 0.000 0.430 124 E N 5.908 126.105 120.200 -0.006 0.000 2.171 124 E HA 0.633 4.970 4.350 -0.022 0.000 0.271 124 E C -1.222 175.330 176.600 -0.080 0.000 0.916 124 E CA -0.730 55.638 56.400 -0.053 0.000 0.774 124 E CB 2.874 32.552 29.700 -0.037 0.000 1.128 124 E HN 0.396 nan 8.360 nan 0.000 0.403 125 L N 2.561 123.692 121.223 -0.154 0.000 2.362 125 L HA 0.528 4.855 4.340 -0.022 0.000 0.275 125 L C -1.428 175.329 176.870 -0.188 0.000 0.998 125 L CA -0.847 53.880 54.840 -0.188 0.000 0.820 125 L CB 1.023 42.905 42.059 -0.295 0.000 1.270 125 L HN 0.239 nan 8.230 nan 0.000 0.415 126 K N 3.700 124.040 120.400 -0.099 0.000 2.413 126 K HA 0.638 4.945 4.320 -0.022 0.000 0.257 126 K C -0.470 176.177 176.600 0.078 0.000 0.946 126 K CA -0.505 55.761 56.287 -0.035 0.000 0.823 126 K CB 1.955 34.448 32.500 -0.010 0.000 1.109 126 K HN 0.761 nan 8.250 nan 0.000 0.427 127 G N 2.963 111.859 108.800 0.161 0.000 2.415 127 G HA2 0.738 4.685 3.960 -0.022 0.000 0.327 127 G HA3 0.738 4.685 3.960 -0.022 0.000 0.327 127 G C -0.312 174.852 174.900 0.441 0.000 1.182 127 G CA -0.663 44.737 45.100 0.500 0.000 0.924 127 G HN 0.583 nan 8.290 nan 0.000 0.470 128 I N -1.424 119.393 120.570 0.411 0.000 2.934 128 I HA 0.615 4.772 4.170 -0.022 0.000 0.306 128 I C -0.275 175.859 176.117 0.028 0.000 1.110 128 I CA -0.973 60.443 61.300 0.193 0.000 1.019 128 I CB 2.556 40.601 38.000 0.075 0.000 1.227 128 I HN 0.495 nan 8.210 nan 0.000 0.434 129 D N 1.623 122.038 120.400 0.025 0.000 2.945 129 D HA -0.191 4.435 4.640 -0.022 0.000 0.225 129 D C -0.524 175.652 176.300 -0.207 0.000 1.158 129 D CA 1.087 55.034 54.000 -0.089 0.000 0.805 129 D CB -0.897 39.819 40.800 -0.139 0.000 1.098 129 D HN 0.412 nan 8.370 nan 0.000 0.426 130 F N 0.931 120.888 119.950 0.012 0.000 2.418 130 F HA 0.196 4.709 4.527 -0.025 0.000 0.341 130 F C 1.617 177.408 175.800 -0.014 0.000 1.120 130 F CA -0.022 57.966 58.000 -0.019 0.000 1.232 130 F CB 0.614 39.586 39.000 -0.046 0.000 1.175 130 F HN -0.397 nan 8.300 nan 0.000 0.569 131 K N 2.599 123.087 120.400 0.147 0.000 2.312 131 K HA 0.048 4.355 4.320 -0.022 0.000 0.287 131 K C 0.832 177.481 176.600 0.081 0.000 1.062 131 K CA -0.366 55.972 56.287 0.084 0.000 0.934 131 K CB 0.850 33.377 32.500 0.044 0.000 1.027 131 K HN 0.558 nan 8.250 nan 0.000 0.478 132 E N 1.995 122.237 120.200 0.070 0.000 2.171 132 E HA -0.213 4.124 4.350 -0.022 0.000 0.197 132 E C 0.421 177.029 176.600 0.012 0.000 0.997 132 E CA 1.642 58.072 56.400 0.050 0.000 0.810 132 E CB 0.033 29.774 29.700 0.069 0.000 0.738 132 E HN 0.709 nan 8.360 nan 0.000 0.467 133 D N -1.222 119.187 120.400 0.015 0.000 2.501 133 D HA 0.194 4.821 4.640 -0.022 0.000 0.226 133 D C 0.816 177.116 176.300 0.000 0.000 1.198 133 D CA -0.102 53.901 54.000 0.005 0.000 0.830 133 D CB 0.287 41.094 40.800 0.011 0.000 1.014 133 D HN 0.006 nan 8.370 nan 0.000 0.496 134 G N -0.032 108.767 108.800 -0.001 0.000 2.510 134 G HA2 0.024 3.971 3.960 -0.022 0.000 0.280 134 G HA3 0.024 3.971 3.960 -0.022 0.000 0.280 134 G C 0.875 175.756 174.900 -0.031 0.000 1.386 134 G CA -0.630 44.469 45.100 -0.000 0.000 1.047 134 G HN 0.021 nan 8.290 nan 0.000 0.527 135 N N -0.930 117.751 118.700 -0.032 0.000 2.309 135 N HA -0.065 4.662 4.740 -0.022 0.000 0.182 135 N C 1.957 177.375 175.510 -0.154 0.000 1.018 135 N CA 0.773 53.788 53.050 -0.058 0.000 0.876 135 N CB 0.033 38.508 38.487 -0.019 0.000 0.972 135 N HN 0.354 nan 8.380 nan 0.000 0.434 136 I N 0.208 120.642 120.570 -0.227 0.000 2.726 136 I HA -0.006 4.151 4.170 -0.022 0.000 0.243 136 I C 2.058 177.868 176.117 -0.512 0.000 1.082 136 I CA 0.356 61.395 61.300 -0.435 0.000 1.447 136 I CB -0.262 37.375 38.000 -0.606 0.000 1.250 136 I HN -0.093 nan 8.210 nan 0.000 0.453 137 L N 0.425 121.421 121.223 -0.379 0.000 2.275 137 L HA -0.039 4.288 4.340 -0.022 0.000 0.215 137 L C 2.126 178.842 176.870 -0.256 0.000 1.119 137 L CA 1.158 55.773 54.840 -0.375 0.000 0.790 137 L CB -0.777 41.145 42.059 -0.228 0.000 0.919 137 L HN 0.405 nan 8.230 nan 0.000 0.443 138 G N -2.828 105.878 108.800 -0.156 0.000 2.985 138 G HA2 -0.051 3.896 3.960 -0.022 0.000 0.209 138 G HA3 -0.051 3.896 3.960 -0.022 0.000 0.209 138 G C 0.294 175.219 174.900 0.042 0.000 1.165 138 G CA -0.296 44.785 45.100 -0.032 0.000 0.776 138 G HN 0.544 nan 8.290 nan 0.000 0.541 139 H N -0.149 118.850 119.070 -0.118 0.000 2.592 139 H HA -0.118 4.424 4.556 -0.022 0.000 0.323 139 H C 0.539 175.837 175.328 -0.049 0.000 1.117 139 H CA 1.206 57.195 56.048 -0.098 0.000 1.120 139 H CB -0.981 28.723 29.762 -0.096 0.000 1.561 139 H HN 0.479 nan 8.280 nan 0.000 0.409 140 K N 0.746 121.161 120.400 0.026 0.000 2.414 140 K HA 0.279 4.585 4.320 -0.022 0.000 0.204 140 K C 0.726 177.351 176.600 0.040 0.000 1.026 140 K CA -0.075 56.233 56.287 0.034 0.000 1.108 140 K CB 1.106 33.617 32.500 0.018 0.000 0.855 140 K HN 0.184 nan 8.250 nan 0.000 0.517 141 L N 1.936 123.180 121.223 0.036 0.000 2.350 141 L HA 0.220 4.547 4.340 -0.022 0.000 0.275 141 L C 0.449 177.389 176.870 0.117 0.000 1.099 141 L CA -0.505 54.370 54.840 0.059 0.000 0.808 141 L CB 0.855 42.912 42.059 -0.002 0.000 1.149 141 L HN 0.091 nan 8.230 nan 0.000 0.442 142 E N 1.036 121.313 120.200 0.127 0.000 2.398 142 E HA -0.061 4.276 4.350 -0.022 0.000 0.263 142 E C -0.922 175.813 176.600 0.225 0.000 1.046 142 E CA -0.082 56.413 56.400 0.159 0.000 0.908 142 E CB 0.678 30.454 29.700 0.126 0.000 0.963 142 E HN 0.333 nan 8.360 nan 0.000 0.431 143 Y N 4.949 125.319 120.300 0.117 0.000 2.623 143 Y HA 0.037 4.581 4.550 -0.011 0.000 0.341 143 Y C -0.613 175.379 175.900 0.153 0.000 1.292 143 Y CA -0.108 58.078 58.100 0.143 0.000 1.840 143 Y CB -0.858 37.668 38.460 0.110 0.000 1.865 143 Y HN 0.493 nan 8.280 nan 0.000 0.440 144 N N 0.595 119.318 118.700 0.038 0.000 3.364 144 N HA 0.396 5.123 4.740 -0.022 0.000 0.294 144 N C -2.309 173.314 175.510 0.188 0.000 1.562 144 N CA -1.055 52.032 53.050 0.062 0.000 0.862 144 N CB 1.304 39.848 38.487 0.094 0.000 1.691 144 N HN 0.090 nan 8.380 nan 0.000 0.572 145 Y N -0.795 119.536 120.300 0.052 0.000 2.424 145 Y HA 0.405 4.965 4.550 0.017 0.000 0.323 145 Y C -1.526 174.428 175.900 0.089 0.000 1.174 145 Y CA -0.747 57.416 58.100 0.105 0.000 1.060 145 Y CB 1.532 40.050 38.460 0.095 0.000 1.314 145 Y HN 0.576 nan 8.280 nan 0.000 0.439 146 N N 1.982 120.670 118.700 -0.020 0.000 2.476 146 N HA 0.343 5.070 4.740 -0.022 0.000 0.275 146 N C -0.781 174.692 175.510 -0.062 0.000 1.190 146 N CA -0.417 52.588 53.050 -0.076 0.000 0.977 146 N CB 1.589 39.918 38.487 -0.263 0.000 1.200 146 N HN 0.468 nan 8.380 nan 0.000 0.515 147 S N 0.281 115.889 115.700 -0.153 0.000 2.565 147 S HA 0.265 4.722 4.470 -0.022 0.000 0.276 147 S C -0.598 173.780 174.600 -0.370 0.000 1.326 147 S CA -0.212 57.943 58.200 -0.075 0.000 1.045 147 S CB 0.077 63.268 63.200 -0.014 0.000 0.918 147 S HN 0.459 nan 8.310 nan 0.000 0.505 148 H N 0.488 119.614 119.070 0.093 0.000 2.961 148 H HA 0.397 4.945 4.556 -0.013 0.000 0.371 148 H C -0.740 174.584 175.328 -0.008 0.000 1.190 148 H CA -0.786 55.277 56.048 0.025 0.000 1.138 148 H CB 1.083 30.848 29.762 0.004 0.000 1.816 148 H HN 0.556 nan 8.280 nan 0.000 0.551 149 N N 0.179 118.885 118.700 0.009 0.000 2.492 149 N HA 0.534 5.261 4.740 -0.022 0.000 0.289 149 N C -1.237 174.021 175.510 -0.420 0.000 1.133 149 N CA -0.731 52.185 53.050 -0.223 0.000 0.961 149 N CB 1.922 40.060 38.487 -0.582 0.000 1.186 149 N HN 0.079 nan 8.380 nan 0.000 0.493 150 V N 2.483 122.072 119.914 -0.541 0.000 2.407 150 V HA 0.255 4.362 4.120 -0.022 0.000 0.291 150 V C -1.242 174.547 176.094 -0.510 0.000 1.018 150 V CA -0.665 61.293 62.300 -0.571 0.000 0.842 150 V CB 0.318 31.801 31.823 -0.567 0.000 0.996 150 V HN 0.580 nan 8.190 nan 0.000 0.426 151 Y N 5.112 125.420 120.300 0.014 0.000 2.350 151 Y HA 0.578 5.117 4.550 -0.019 0.000 0.340 151 Y C 0.365 176.252 175.900 -0.023 0.000 1.006 151 Y CA -0.488 57.623 58.100 0.018 0.000 1.166 151 Y CB 0.973 39.441 38.460 0.013 0.000 1.168 151 Y HN 0.435 nan 8.280 nan 0.000 0.502 152 I N 5.438 125.991 120.570 -0.029 0.000 2.377 152 I HA 0.452 4.609 4.170 -0.022 0.000 0.293 152 I C -0.388 175.697 176.117 -0.055 0.000 0.987 152 I CA -0.565 60.677 61.300 -0.097 0.000 1.185 152 I CB 1.116 38.939 38.000 -0.294 0.000 1.341 152 I HN 0.523 nan 8.210 nan 0.000 0.455 153 M N 4.738 124.328 119.600 -0.016 0.000 2.591 153 M HA 0.657 5.124 4.480 -0.022 0.000 0.306 153 M C -0.328 175.947 176.300 -0.042 0.000 1.190 153 M CA -0.795 54.505 55.300 -0.001 0.000 0.889 153 M CB 2.022 34.628 32.600 0.010 0.000 1.728 153 M HN 0.544 nan 8.290 nan 0.000 0.458 154 A N 0.716 123.521 122.820 -0.025 0.000 2.445 154 A HA 0.269 4.576 4.320 -0.022 0.000 0.242 154 A C -0.467 177.079 177.584 -0.063 0.000 1.075 154 A CA 0.090 52.089 52.037 -0.063 0.000 0.777 154 A CB 0.030 19.019 19.000 -0.019 0.000 1.013 154 A HN 0.813 nan 8.150 nan 0.000 0.493 155 D N 0.990 121.333 120.400 -0.095 0.000 2.456 155 D HA 0.249 4.876 4.640 -0.022 0.000 0.287 155 D C 0.831 177.104 176.300 -0.045 0.000 1.186 155 D CA -0.258 53.705 54.000 -0.063 0.000 0.916 155 D CB 0.306 41.060 40.800 -0.078 0.000 1.029 155 D HN 0.557 nan 8.370 nan 0.000 0.498 156 K N 0.662 121.049 120.400 -0.022 0.000 2.148 156 K HA -0.117 4.190 4.320 -0.022 0.000 0.204 156 K C 1.613 178.214 176.600 0.001 0.000 1.050 156 K CA 0.750 57.031 56.287 -0.009 0.000 0.942 156 K CB 0.265 32.766 32.500 0.002 0.000 0.724 156 K HN 0.306 nan 8.250 nan 0.000 0.446 157 Q N 1.068 120.870 119.800 0.002 0.000 2.234 157 Q HA -0.120 4.207 4.340 -0.022 0.000 0.206 157 Q C 1.023 177.030 176.000 0.013 0.000 0.980 157 Q CA 1.371 57.179 55.803 0.009 0.000 0.869 157 Q CB 0.059 28.803 28.738 0.010 0.000 0.912 157 Q HN 0.267 nan 8.270 nan 0.000 0.436 158 K N -0.269 120.136 120.400 0.007 0.000 2.387 158 K HA 0.097 4.404 4.320 -0.022 0.000 0.203 158 K C -0.089 176.524 176.600 0.022 0.000 1.030 158 K CA -0.111 56.185 56.287 0.015 0.000 1.099 158 K CB 0.553 33.059 32.500 0.010 0.000 0.863 158 K HN 0.032 nan 8.250 nan 0.000 0.529 159 N N 0.928 119.640 118.700 0.020 0.000 2.735 159 N HA -0.170 4.557 4.740 -0.022 0.000 0.248 159 N C -0.583 174.961 175.510 0.055 0.000 1.083 159 N CA 1.086 54.166 53.050 0.049 0.000 0.703 159 N CB -0.930 37.601 38.487 0.074 0.000 1.005 159 N HN 0.500 nan 8.380 nan 0.000 0.550 160 G N -1.120 107.629 108.800 -0.085 0.000 2.911 160 G HA2 0.743 4.690 3.960 -0.022 0.000 0.299 160 G HA3 0.743 4.690 3.960 -0.022 0.000 0.299 160 G C -0.605 173.980 174.900 -0.525 0.000 1.283 160 G CA -0.329 44.574 45.100 -0.328 0.000 0.805 160 G HN 0.583 nan 8.290 nan 0.000 0.548 161 I N -2.992 117.182 120.570 -0.660 0.000 3.042 161 I HA 0.835 4.992 4.170 -0.022 0.000 0.310 161 I C -1.115 174.866 176.117 -0.227 0.000 1.117 161 I CA -1.218 59.801 61.300 -0.468 0.000 1.003 161 I CB 2.617 40.225 38.000 -0.653 0.000 1.228 161 I HN 0.277 nan 8.210 nan 0.000 0.443 162 K N 2.297 122.628 120.400 -0.115 0.000 2.375 162 K HA 0.832 5.139 4.320 -0.022 0.000 0.249 162 K C -1.665 174.944 176.600 0.015 0.000 0.942 162 K CA -0.885 55.388 56.287 -0.023 0.000 0.806 162 K CB 3.019 35.516 32.500 -0.003 0.000 1.227 162 K HN 0.492 nan 8.250 nan 0.000 0.430 163 V N 1.993 121.950 119.914 0.072 0.000 2.851 163 V HA 0.403 4.510 4.120 -0.022 0.000 0.307 163 V C -1.097 175.088 176.094 0.152 0.000 1.129 163 V CA -1.028 61.361 62.300 0.148 0.000 0.932 163 V CB 2.012 33.969 31.823 0.224 0.000 1.024 163 V HN 0.881 nan 8.190 nan 0.000 0.426 164 N N 3.849 122.659 118.700 0.183 0.000 2.260 164 N HA 0.760 5.487 4.740 -0.022 0.000 0.293 164 N C -1.520 174.171 175.510 0.302 0.000 1.058 164 N CA -0.233 52.813 53.050 -0.007 0.000 0.824 164 N CB 3.112 41.484 38.487 -0.192 0.000 1.551 164 N HN 0.662 nan 8.380 nan 0.000 0.475 165 F N -0.826 119.084 119.950 -0.067 0.000 2.769 165 F HA 0.492 4.978 4.527 -0.068 0.000 0.313 165 F C -1.781 173.987 175.800 -0.054 0.000 1.146 165 F CA -1.033 56.951 58.000 -0.026 0.000 0.934 165 F CB 0.748 39.708 39.000 -0.066 0.000 1.283 165 F HN 0.220 nan 8.300 nan 0.000 0.443 166 K N 2.785 123.235 120.400 0.084 0.000 2.274 166 K HA 0.660 4.967 4.320 -0.022 0.000 0.262 166 K C -1.238 175.296 176.600 -0.110 0.000 0.961 166 K CA -0.815 55.450 56.287 -0.036 0.000 0.833 166 K CB 2.120 34.626 32.500 0.010 0.000 1.102 166 K HN 0.454 nan 8.250 nan 0.000 0.436 167 I N 2.989 123.389 120.570 -0.284 0.000 2.392 167 I HA 0.313 4.470 4.170 -0.022 0.000 0.295 167 I C -0.005 175.890 176.117 -0.370 0.000 0.985 167 I CA -0.743 60.189 61.300 -0.613 0.000 1.221 167 I CB 1.510 39.132 38.000 -0.631 0.000 1.366 167 I HN 0.494 nan 8.210 nan 0.000 0.467 168 R N 5.064 125.449 120.500 -0.191 0.000 2.275 168 R HA 0.353 4.680 4.340 -0.022 0.000 0.326 168 R C -0.676 175.512 176.300 -0.186 0.000 0.973 168 R CA -0.619 55.423 56.100 -0.096 0.000 0.854 168 R CB 0.965 31.284 30.300 0.031 0.000 1.156 168 R HN 0.469 nan 8.270 nan 0.000 0.487 169 H N 2.150 121.216 119.070 -0.008 0.000 2.668 169 H HA 0.148 4.668 4.556 -0.059 0.000 0.303 169 H C -0.090 175.244 175.328 0.010 0.000 1.074 169 H CA -0.513 55.519 56.048 -0.027 0.000 1.406 169 H CB 0.863 30.652 29.762 0.045 0.000 1.442 169 H HN 0.345 nan 8.280 nan 0.000 0.482 170 N N 3.294 122.061 118.700 0.112 0.000 2.483 170 N HA 0.084 4.811 4.740 -0.022 0.000 0.264 170 N C 0.370 175.939 175.510 0.099 0.000 1.197 170 N CA 0.110 53.212 53.050 0.086 0.000 0.927 170 N CB 0.922 39.447 38.487 0.065 0.000 1.065 170 N HN 0.462 nan 8.380 nan 0.000 0.461 171 I N 0.970 121.588 120.570 0.080 0.000 2.577 171 I HA 0.081 4.237 4.170 -0.022 0.000 0.305 171 I C 1.761 177.914 176.117 0.060 0.000 0.986 171 I CA -0.636 60.706 61.300 0.069 0.000 1.189 171 I CB 1.337 39.372 38.000 0.059 0.000 1.355 171 I HN 0.589 nan 8.210 nan 0.000 0.476 172 E N 2.005 122.239 120.200 0.056 0.000 2.160 172 E HA -0.266 4.071 4.350 -0.022 0.000 0.195 172 E C 0.741 177.366 176.600 0.042 0.000 0.991 172 E CA 1.489 57.920 56.400 0.052 0.000 0.810 172 E CB -0.335 29.395 29.700 0.049 0.000 0.742 172 E HN 0.769 nan 8.360 nan 0.000 0.466 173 D N 0.019 120.441 120.400 0.037 0.000 2.363 173 D HA 0.025 4.652 4.640 -0.022 0.000 0.226 173 D C 1.389 177.706 176.300 0.030 0.000 1.020 173 D CA 0.760 54.778 54.000 0.030 0.000 0.892 173 D CB 0.238 41.053 40.800 0.026 0.000 0.900 173 D HN 0.411 nan 8.370 nan 0.000 0.531 174 G N -0.961 107.859 108.800 0.034 0.000 2.217 174 G HA2 -0.296 3.651 3.960 -0.022 0.000 0.246 174 G HA3 -0.296 3.651 3.960 -0.022 0.000 0.246 174 G C 0.526 175.445 174.900 0.031 0.000 0.990 174 G CA 0.395 45.514 45.100 0.032 0.000 0.627 174 G HN 0.627 nan 8.290 nan 0.000 0.522 175 S N -0.926 114.795 115.700 0.034 0.000 2.598 175 S HA 0.775 5.232 4.470 -0.022 0.000 0.267 175 S C 0.532 175.158 174.600 0.044 0.000 1.189 175 S CA 0.490 58.710 58.200 0.034 0.000 1.010 175 S CB 1.096 64.316 63.200 0.032 0.000 1.084 175 S HN 1.677 nan 8.310 nan 0.000 0.541 176 V N 0.610 120.552 119.914 0.047 0.000 2.876 176 V HA 0.747 4.854 4.120 -0.022 0.000 0.312 176 V C -1.193 174.948 176.094 0.078 0.000 1.085 176 V CA -0.960 61.377 62.300 0.061 0.000 0.945 176 V CB 1.488 33.337 31.823 0.044 0.000 1.017 176 V HN 0.760 nan 8.190 nan 0.000 0.428 177 Q N 2.971 122.844 119.800 0.122 0.000 2.368 177 Q HA 0.631 4.957 4.340 -0.022 0.000 0.263 177 Q C -1.240 174.866 176.000 0.177 0.000 1.009 177 Q CA -0.296 55.608 55.803 0.169 0.000 0.818 177 Q CB 1.257 30.134 28.738 0.231 0.000 1.239 177 Q HN 0.877 nan 8.270 nan 0.000 0.464 178 L N 2.708 123.997 121.223 0.111 0.000 2.380 178 L HA 0.655 4.982 4.340 -0.022 0.000 0.273 178 L C -0.060 176.826 176.870 0.027 0.000 1.138 178 L CA -0.622 54.244 54.840 0.044 0.000 0.832 178 L CB 1.104 43.174 42.059 0.019 0.000 1.124 178 L HN 0.757 nan 8.230 nan 0.000 0.454 179 A N 2.665 125.432 122.820 -0.089 0.000 2.360 179 A HA 0.402 4.709 4.320 -0.022 0.000 0.309 179 A C -0.849 176.622 177.584 -0.188 0.000 1.311 179 A CA -0.573 51.259 52.037 -0.343 0.000 0.805 179 A CB 0.268 19.043 19.000 -0.375 0.000 1.144 179 A HN 0.720 nan 8.150 nan 0.000 0.486 180 D N 1.492 121.802 120.400 -0.150 0.000 2.316 180 D HA 0.409 5.036 4.640 -0.022 0.000 0.245 180 D C -0.504 175.789 176.300 -0.011 0.000 1.171 180 D CA 0.550 54.544 54.000 -0.010 0.000 0.856 180 D CB 0.354 41.221 40.800 0.113 0.000 1.090 180 D HN 0.598 nan 8.370 nan 0.000 0.476 181 H N 2.125 120.970 119.070 -0.376 0.000 2.517 181 H HA 0.313 4.829 4.556 -0.067 0.000 0.317 181 H C -0.799 174.365 175.328 -0.272 0.000 1.080 181 H CA -0.157 55.593 56.048 -0.497 0.000 1.301 181 H CB 0.311 29.229 29.762 -1.407 0.000 1.425 181 H HN 0.378 nan 8.280 nan 0.000 0.471 182 Y N 1.563 121.827 120.300 -0.059 0.000 2.377 182 Y HA 0.360 4.894 4.550 -0.027 0.000 0.339 182 Y C 0.096 176.024 175.900 0.045 0.000 1.011 182 Y CA -0.635 57.488 58.100 0.037 0.000 1.093 182 Y CB 1.735 40.269 38.460 0.124 0.000 1.201 182 Y HN 0.570 nan 8.280 nan 0.000 0.455 183 Q N 2.521 122.428 119.800 0.178 0.000 2.379 183 Q HA 0.531 4.858 4.340 -0.022 0.000 0.278 183 Q C -1.946 174.140 176.000 0.142 0.000 1.068 183 Q CA -0.869 55.044 55.803 0.182 0.000 0.816 183 Q CB 2.516 31.405 28.738 0.252 0.000 1.387 183 Q HN 0.810 nan 8.270 nan 0.000 0.413 184 Q N 1.731 121.608 119.800 0.128 0.000 2.315 184 Q HA 0.500 4.827 4.340 -0.022 0.000 0.273 184 Q C -1.800 174.252 176.000 0.088 0.000 1.053 184 Q CA -0.648 55.200 55.803 0.076 0.000 0.817 184 Q CB 2.094 30.878 28.738 0.076 0.000 1.326 184 Q HN 0.634 nan 8.270 nan 0.000 0.423 185 N N 0.443 119.145 118.700 0.003 0.000 2.225 185 N HA 0.642 5.369 4.740 -0.022 0.000 0.298 185 N C -1.656 173.852 175.510 -0.004 0.000 1.076 185 N CA -0.517 52.563 53.050 0.051 0.000 0.792 185 N CB 2.283 40.762 38.487 -0.013 0.000 1.498 185 N HN 0.546 nan 8.380 nan 0.000 0.474 186 T N -2.260 112.416 114.554 0.204 0.000 2.916 186 T HA 0.654 4.991 4.350 -0.022 0.000 0.305 186 T C -3.110 171.825 174.700 0.392 0.000 1.119 186 T CA -2.060 60.191 62.100 0.252 0.000 1.008 186 T CB 2.123 71.082 68.868 0.151 0.000 1.129 186 T HN 0.095 nan 8.240 nan 0.000 0.480 187 P HA 0.403 nan 4.420 nan 0.000 0.275 187 P C 0.555 177.964 177.300 0.183 0.000 1.228 187 P CA -0.593 62.664 63.100 0.261 0.000 0.786 187 P CB 0.786 32.582 31.700 0.161 0.000 0.927 188 I N 0.502 121.163 120.570 0.152 0.000 2.339 188 I HA 0.021 4.178 4.170 -0.022 0.000 0.245 188 I C 1.646 177.810 176.117 0.079 0.000 1.096 188 I CA 0.753 62.118 61.300 0.108 0.000 1.408 188 I CB -0.748 37.305 38.000 0.089 0.000 1.092 188 I HN 0.436 nan 8.210 nan 0.000 0.423 189 G N 0.146 108.987 108.800 0.069 0.000 2.732 189 G HA2 -0.142 3.804 3.960 -0.022 0.000 0.244 189 G HA3 -0.142 3.804 3.960 -0.022 0.000 0.244 189 G C 0.012 174.941 174.900 0.049 0.000 1.226 189 G CA 0.096 45.226 45.100 0.050 0.000 0.860 189 G HN 0.202 nan 8.290 nan 0.000 0.583 190 D N -0.954 119.467 120.400 0.036 0.000 2.349 190 D HA 0.171 4.798 4.640 -0.022 0.000 0.214 190 D C 1.631 177.947 176.300 0.026 0.000 1.063 190 D CA 0.476 54.496 54.000 0.033 0.000 0.847 190 D CB -0.129 40.688 40.800 0.027 0.000 0.933 190 D HN 0.493 nan 8.370 nan 0.000 0.513 191 G N 0.932 109.744 108.800 0.021 0.000 2.606 191 G HA2 0.340 4.287 3.960 -0.022 0.000 0.252 191 G HA3 0.340 4.287 3.960 -0.022 0.000 0.252 191 G C -2.014 172.892 174.900 0.009 0.000 1.206 191 G CA -0.830 44.276 45.100 0.011 0.000 0.861 191 G HN 0.077 nan 8.290 nan 0.000 0.561 192 P HA 0.401 nan 4.420 nan 0.000 0.274 192 P C -0.244 177.045 177.300 -0.017 0.000 1.246 192 P CA -0.295 62.806 63.100 0.001 0.000 0.795 192 P CB 1.396 33.093 31.700 -0.004 0.000 1.006 193 V N -1.914 117.997 119.914 -0.005 0.000 3.141 193 V HA 0.529 4.636 4.120 -0.022 0.000 0.312 193 V C -0.483 175.606 176.094 -0.008 0.000 1.157 193 V CA -1.296 60.978 62.300 -0.044 0.000 1.041 193 V CB 1.603 33.399 31.823 -0.044 0.000 1.071 193 V HN 0.284 nan 8.190 nan 0.000 0.441 194 L N 2.451 123.649 121.223 -0.041 0.000 2.278 194 L HA 0.470 4.797 4.340 -0.022 0.000 0.287 194 L C -0.466 176.456 176.870 0.088 0.000 1.072 194 L CA -0.234 54.590 54.840 -0.025 0.000 0.819 194 L CB 0.972 42.962 42.059 -0.116 0.000 1.176 194 L HN 0.491 nan 8.230 nan 0.000 0.435 195 L N 6.428 127.695 121.223 0.073 0.000 2.264 195 L HA 0.451 4.778 4.340 -0.022 0.000 0.289 195 L C -1.935 174.998 176.870 0.104 0.000 1.044 195 L CA -1.745 53.145 54.840 0.083 0.000 0.807 195 L CB 1.194 43.284 42.059 0.052 0.000 1.192 195 L HN 0.397 nan 8.230 nan 0.000 0.425 196 P HA 0.233 nan 4.420 nan 0.000 0.286 196 P C -1.048 176.382 177.300 0.217 0.000 1.261 196 P CA -0.691 62.571 63.100 0.270 0.000 0.821 196 P CB 1.211 33.102 31.700 0.318 0.000 1.013 197 D N 1.060 121.551 120.400 0.151 0.000 2.378 197 D HA 0.028 4.655 4.640 -0.022 0.000 0.238 197 D C 0.397 176.764 176.300 0.113 0.000 1.180 197 D CA 0.446 54.441 54.000 -0.009 0.000 0.895 197 D CB 0.019 40.684 40.800 -0.226 0.000 1.192 197 D HN 0.255 nan 8.370 nan 0.000 0.438 198 N N 2.191 120.950 118.700 0.098 0.000 2.292 198 N HA -0.015 4.712 4.740 -0.022 0.000 0.258 198 N C 0.222 175.859 175.510 0.211 0.000 1.261 198 N CA 0.666 53.795 53.050 0.132 0.000 0.845 198 N CB 0.100 38.642 38.487 0.092 0.000 1.064 198 N HN 0.494 nan 8.380 nan 0.000 0.471 199 H N -0.637 118.492 119.070 0.098 0.000 2.905 199 H HA 0.412 4.956 4.556 -0.021 0.000 0.280 199 H C -1.226 174.214 175.328 0.186 0.000 1.445 199 H CA -0.882 55.219 56.048 0.089 0.000 1.165 199 H CB 0.668 30.405 29.762 -0.042 0.000 1.857 199 H HN 0.515 nan 8.280 nan 0.000 0.567 200 Y N -0.359 119.911 120.300 -0.050 0.000 2.605 200 Y HA 0.707 5.241 4.550 -0.027 0.000 0.343 200 Y C -1.539 174.258 175.900 -0.171 0.000 1.036 200 Y CA -1.469 56.473 58.100 -0.263 0.000 1.065 200 Y CB 1.653 39.821 38.460 -0.487 0.000 1.288 200 Y HN 0.483 nan 8.280 nan 0.000 0.481 201 L N 2.759 123.929 121.223 -0.088 0.000 2.296 201 L HA 0.511 4.838 4.340 -0.022 0.000 0.286 201 L C -0.606 176.285 176.870 0.036 0.000 1.023 201 L CA -0.857 53.910 54.840 -0.122 0.000 0.812 201 L CB 1.935 43.955 42.059 -0.064 0.000 1.223 201 L HN 0.737 nan 8.230 nan 0.000 0.421 202 S N 2.327 118.015 115.700 -0.020 0.000 2.438 202 S HA 0.511 4.968 4.470 -0.022 0.000 0.293 202 S C -0.880 173.697 174.600 -0.039 0.000 1.141 202 S CA -0.412 57.836 58.200 0.079 0.000 1.080 202 S CB 0.470 63.730 63.200 0.100 0.000 0.978 202 S HN 0.227 nan 8.310 nan 0.000 0.479 203 Y N 1.901 122.205 120.300 0.007 0.000 2.341 203 Y HA 0.454 5.015 4.550 0.017 0.000 0.337 203 Y C 0.316 176.269 175.900 0.088 0.000 1.014 203 Y CA -0.698 57.422 58.100 0.034 0.000 1.111 203 Y CB 1.364 39.832 38.460 0.014 0.000 1.194 203 Y HN 0.514 nan 8.280 nan 0.000 0.462 204 Q N 1.528 121.469 119.800 0.234 0.000 2.333 204 Q HA 0.684 5.011 4.340 -0.022 0.000 0.267 204 Q C -1.205 174.945 176.000 0.250 0.000 1.012 204 Q CA -0.673 55.272 55.803 0.237 0.000 0.824 204 Q CB 2.150 31.023 28.738 0.225 0.000 1.290 204 Q HN 0.548 nan 8.270 nan 0.000 0.449 205 S N 0.858 116.692 115.700 0.224 0.000 2.538 205 S HA 0.888 5.345 4.470 -0.022 0.000 0.288 205 S C -1.381 173.294 174.600 0.126 0.000 1.108 205 S CA -0.864 57.409 58.200 0.121 0.000 0.971 205 S CB 1.773 64.934 63.200 -0.066 0.000 1.041 205 S HN 0.629 nan 8.310 nan 0.000 0.483 206 A N 3.156 126.023 122.820 0.078 0.000 2.343 206 A HA 0.797 5.104 4.320 -0.022 0.000 0.308 206 A C -1.032 176.561 177.584 0.015 0.000 1.092 206 A CA -0.645 51.436 52.037 0.073 0.000 0.751 206 A CB 0.637 19.698 19.000 0.103 0.000 1.203 206 A HN 0.776 nan 8.150 nan 0.000 0.452 207 L N 2.446 123.650 121.223 -0.033 0.000 2.329 207 L HA 0.738 5.065 4.340 -0.022 0.000 0.279 207 L C 0.445 177.328 176.870 0.021 0.000 1.014 207 L CA -0.423 54.334 54.840 -0.137 0.000 0.814 207 L CB 1.910 43.631 42.059 -0.564 0.000 1.257 207 L HN 0.929 nan 8.230 nan 0.000 0.424 208 S N 1.709 117.496 115.700 0.144 0.000 2.840 208 S HA 0.720 5.177 4.470 -0.022 0.000 0.307 208 S C -1.198 173.518 174.600 0.194 0.000 1.180 208 S CA -1.100 57.234 58.200 0.223 0.000 0.846 208 S CB 2.624 65.892 63.200 0.113 0.000 1.233 208 S HN 0.380 nan 8.310 nan 0.000 0.548 209 K N 0.749 121.212 120.400 0.104 0.000 2.435 209 K HA 0.491 4.798 4.320 -0.022 0.000 0.251 209 K C -1.872 174.836 176.600 0.179 0.000 0.954 209 K CA -0.483 55.843 56.287 0.065 0.000 0.820 209 K CB 1.936 34.395 32.500 -0.069 0.000 1.292 209 K HN 0.788 nan 8.250 nan 0.000 0.436 210 D N 3.123 123.745 120.400 0.370 0.000 2.347 210 D HA 0.177 4.804 4.640 -0.022 0.000 0.235 210 D C -1.497 174.835 176.300 0.053 0.000 1.149 210 D CA -2.124 51.933 54.000 0.094 0.000 0.850 210 D CB 1.281 42.032 40.800 -0.081 0.000 1.061 210 D HN 0.064 nan 8.370 nan 0.000 0.487 211 P HA -0.073 nan 4.420 nan 0.000 0.225 211 P C 0.265 177.556 177.300 -0.015 0.000 1.148 211 P CA 0.633 63.741 63.100 0.014 0.000 0.779 211 P CB 0.413 32.118 31.700 0.008 0.000 0.780 212 N N -0.215 118.458 118.700 -0.046 0.000 2.230 212 N HA 0.027 4.754 4.740 -0.022 0.000 0.202 212 N C 0.192 175.640 175.510 -0.103 0.000 1.119 212 N CA 0.209 53.222 53.050 -0.062 0.000 0.851 212 N CB 0.271 38.724 38.487 -0.056 0.000 0.990 212 N HN 0.222 nan 8.380 nan 0.000 0.497 213 E N 1.285 121.387 120.200 -0.164 0.000 2.134 213 E HA 0.197 4.534 4.350 -0.022 0.000 0.278 213 E C 0.607 177.117 176.600 -0.151 0.000 0.959 213 E CA -0.344 55.888 56.400 -0.281 0.000 0.783 213 E CB 0.786 30.022 29.700 -0.773 0.000 1.095 213 E HN -0.199 nan 8.360 nan 0.000 0.399 214 K N 3.388 123.737 120.400 -0.086 0.000 2.314 214 K HA 0.138 4.445 4.320 -0.022 0.000 0.198 214 K C 0.339 176.955 176.600 0.026 0.000 1.045 214 K CA 0.325 56.604 56.287 -0.014 0.000 0.988 214 K CB 0.166 32.659 32.500 -0.011 0.000 0.783 214 K HN 0.407 nan 8.250 nan 0.000 0.484 215 R N 1.356 121.863 120.500 0.013 0.000 2.583 215 R HA 0.080 4.407 4.340 -0.022 0.000 0.268 215 R C -0.012 176.422 176.300 0.223 0.000 1.101 215 R CA -0.586 55.566 56.100 0.088 0.000 1.180 215 R CB 0.272 30.612 30.300 0.066 0.000 1.128 215 R HN -0.087 nan 8.270 nan 0.000 0.568 216 D N 1.464 122.019 120.400 0.258 0.000 2.371 216 D HA 0.042 4.669 4.640 -0.022 0.000 0.256 216 D C -0.576 176.021 176.300 0.494 0.000 1.193 216 D CA 0.499 54.723 54.000 0.374 0.000 0.881 216 D CB 0.324 41.336 40.800 0.353 0.000 1.143 216 D HN 0.520 nan 8.370 nan 0.000 0.473 217 H N 1.506 120.580 119.070 0.005 0.000 2.948 217 H HA 0.533 5.077 4.556 -0.020 0.000 0.315 217 H C -1.609 173.047 175.328 -1.119 0.000 1.360 217 H CA -1.135 54.623 56.048 -0.483 0.000 1.125 217 H CB 0.955 30.578 29.762 -0.231 0.000 1.844 217 H HN 0.415 nan 8.280 nan 0.000 0.529 218 M N 2.016 121.012 119.600 -1.006 0.000 2.322 218 M HA 0.421 4.888 4.480 -0.022 0.000 0.286 218 M C -2.072 174.155 176.300 -0.121 0.000 1.111 218 M CA -0.757 54.170 55.300 -0.623 0.000 0.941 218 M CB 2.118 34.384 32.600 -0.557 0.000 1.671 218 M HN 0.384 nan 8.290 nan 0.000 0.470 219 V N 5.216 125.125 119.914 -0.009 0.000 2.407 219 V HA 0.545 4.652 4.120 -0.022 0.000 0.278 219 V C -0.848 175.273 176.094 0.044 0.000 1.037 219 V CA -0.680 61.631 62.300 0.019 0.000 0.900 219 V CB 1.468 33.310 31.823 0.032 0.000 0.983 219 V HN 0.744 nan 8.190 nan 0.000 0.459 220 L N 6.586 127.840 121.223 0.052 0.000 2.356 220 L HA 0.747 5.074 4.340 -0.022 0.000 0.277 220 L C -1.129 175.736 176.870 -0.008 0.000 0.996 220 L CA -0.408 54.472 54.840 0.067 0.000 0.822 220 L CB 1.659 43.852 42.059 0.224 0.000 1.256 220 L HN 0.605 nan 8.230 nan 0.000 0.413 221 L N 4.385 125.590 121.223 -0.029 0.000 2.325 221 L HA 0.636 4.963 4.340 -0.022 0.000 0.281 221 L C -0.915 175.883 176.870 -0.121 0.000 1.004 221 L CA 0.191 54.968 54.840 -0.105 0.000 0.823 221 L CB 1.507 43.541 42.059 -0.040 0.000 1.236 221 L HN 0.778 nan 8.230 nan 0.000 0.415 222 E N 3.856 123.895 120.200 -0.269 0.000 2.272 222 E HA 0.472 4.809 4.350 -0.022 0.000 0.269 222 E C -1.771 174.555 176.600 -0.456 0.000 0.877 222 E CA -0.580 55.719 56.400 -0.168 0.000 0.755 222 E CB 1.677 31.363 29.700 -0.024 0.000 1.192 222 E HN 0.465 nan 8.360 nan 0.000 0.422 223 F N 2.016 121.955 119.950 -0.018 0.000 2.482 223 F HA 0.475 4.993 4.527 -0.015 0.000 0.331 223 F C -0.417 175.263 175.800 -0.200 0.000 1.115 223 F CA -0.776 57.182 58.000 -0.069 0.000 0.955 223 F CB 1.704 40.686 39.000 -0.030 0.000 1.136 223 F HN 0.084 nan 8.300 nan 0.000 0.452 224 V N 2.287 122.129 119.914 -0.120 0.000 2.569 224 V HA 0.559 4.666 4.120 -0.022 0.000 0.301 224 V C -0.715 175.219 176.094 -0.266 0.000 1.044 224 V CA -0.643 61.392 62.300 -0.441 0.000 0.874 224 V CB 1.978 33.356 31.823 -0.741 0.000 1.002 224 V HN 0.805 nan 8.190 nan 0.000 0.424 225 T N 3.489 117.881 114.554 -0.270 0.000 2.848 225 T HA 0.735 5.072 4.350 -0.022 0.000 0.285 225 T C 0.116 174.599 174.700 -0.362 0.000 0.995 225 T CA -0.329 61.619 62.100 -0.253 0.000 0.970 225 T CB 1.868 70.646 68.868 -0.151 0.000 0.976 225 T HN 0.943 nan 8.240 nan 0.000 0.441 226 A N 2.274 124.777 122.820 -0.528 0.000 2.351 226 A HA 0.873 5.180 4.320 -0.022 0.000 0.257 226 A C 0.321 177.603 177.584 -0.503 0.000 1.087 226 A CA -0.273 51.388 52.037 -0.627 0.000 0.798 226 A CB 0.076 18.392 19.000 -1.140 0.000 1.033 226 A HN 1.293 nan 8.150 nan 0.000 0.488 227 A N -0.480 121.967 122.820 -0.620 0.000 2.581 227 A HA 0.783 5.090 4.320 -0.022 0.000 0.290 227 A C 0.465 177.682 177.584 -0.612 0.000 1.119 227 A CA 0.024 51.695 52.037 -0.611 0.000 0.670 227 A CB 0.306 18.879 19.000 -0.711 0.000 1.280 227 A HN 2.659 nan 8.150 nan 0.000 0.425 228 G N -1.147 107.509 108.800 -0.239 0.000 2.148 228 G HA2 -0.058 3.889 3.960 -0.022 0.000 0.203 228 G HA3 -0.058 3.889 3.960 -0.022 0.000 0.203 228 G C -0.259 174.691 174.900 0.083 0.000 0.993 228 G CA 0.170 45.298 45.100 0.046 0.000 0.661 228 G HN 1.152 nan 8.290 nan 0.000 0.518 229 I N 2.435 123.037 120.570 0.054 0.000 2.439 229 I HA 0.353 4.510 4.170 -0.022 0.000 0.283 229 I C 0.962 177.225 176.117 0.243 0.000 1.023 229 I CA -0.401 60.956 61.300 0.096 0.000 1.100 229 I CB 1.693 39.690 38.000 -0.005 0.000 1.238 229 I HN 0.252 nan 8.210 nan 0.000 0.445 230 T N 0.000 114.633 114.554 0.132 0.000 3.816 230 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 230 T CA 0.000 62.115 62.100 0.025 0.000 1.349 230 T CB 0.000 68.869 68.868 0.002 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658