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 1zrf_1_A DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE GTR 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.738 174.700 0.063 0.000 1.109 7 T CA 0.000 62.142 62.100 0.070 0.000 1.349 7 T CB 0.000 68.912 68.868 0.074 0.000 0.612 8 D N 1.166 121.609 120.400 0.073 0.000 2.744 8 D HA 0.587 5.229 4.640 0.004 0.000 0.304 8 D C -2.292 174.059 176.300 0.086 0.000 1.179 8 D CA -1.258 52.782 54.000 0.067 0.000 1.024 8 D CB 0.406 41.240 40.800 0.056 0.000 1.453 8 D HN 0.290 nan 8.370 nan 0.000 0.529 9 P HA -0.033 nan 4.420 nan 0.000 0.220 9 P C 0.893 178.290 177.300 0.162 0.000 1.148 9 P CA 1.424 64.584 63.100 0.100 0.000 0.803 9 P CB 0.115 31.849 31.700 0.056 0.000 0.782 10 T N -0.459 114.181 114.554 0.143 0.000 2.851 10 T HA -0.069 4.284 4.350 0.004 0.000 0.262 10 T C 1.619 176.521 174.700 0.336 0.000 1.043 10 T CA 0.651 62.883 62.100 0.220 0.000 1.140 10 T CB -0.791 68.146 68.868 0.114 0.000 0.872 10 T HN 0.002 nan 8.240 nan 0.000 0.446 11 L N 1.532 122.879 121.223 0.206 0.000 2.046 11 L HA -0.004 4.338 4.340 0.004 0.000 0.208 11 L C 2.381 179.384 176.870 0.222 0.000 1.077 11 L CA 1.806 56.754 54.840 0.181 0.000 0.747 11 L CB -0.616 41.508 42.059 0.107 0.000 0.896 11 L HN 0.072 nan 8.230 nan 0.000 0.432 12 E N -1.079 119.235 120.200 0.191 0.000 2.077 12 E HA -0.282 4.070 4.350 0.004 0.000 0.193 12 E C 1.885 178.600 176.600 0.192 0.000 0.989 12 E CA 1.583 58.074 56.400 0.151 0.000 0.800 12 E CB -0.546 29.228 29.700 0.122 0.000 0.746 12 E HN 0.732 nan 8.360 nan 0.000 0.452 13 W N 0.940 122.305 121.300 0.108 0.000 2.335 13 W HA -0.263 4.399 4.660 0.004 0.000 0.311 13 W C 2.102 178.775 176.519 0.256 0.000 1.213 13 W CA 1.708 59.145 57.345 0.154 0.000 1.274 13 W CB -0.801 28.742 29.460 0.139 0.000 1.148 13 W HN 0.051 nan 8.180 nan 0.000 0.498 14 F N 1.000 120.922 119.950 -0.047 0.000 2.075 14 F HA -0.195 4.335 4.527 0.004 0.000 0.297 14 F C 2.129 177.819 175.800 -0.184 0.000 1.113 14 F CA 2.360 60.160 58.000 -0.333 0.000 1.218 14 F CB -0.889 38.047 39.000 -0.106 0.000 0.984 14 F HN -0.140 nan 8.300 nan 0.000 0.472 15 L N 0.176 121.284 121.223 -0.192 0.000 2.191 15 L HA -0.198 4.144 4.340 0.004 0.000 0.212 15 L C 2.605 179.311 176.870 -0.273 0.000 1.103 15 L CA 1.355 56.041 54.840 -0.256 0.000 0.769 15 L CB -1.076 40.958 42.059 -0.040 0.000 0.908 15 L HN 0.354 nan 8.230 nan 0.000 0.438 16 S N -1.625 113.933 115.700 -0.237 0.000 2.507 16 S HA -0.179 4.294 4.470 0.004 0.000 0.235 16 S C 1.385 175.717 174.600 -0.447 0.000 0.988 16 S CA 0.810 58.830 58.200 -0.299 0.000 0.944 16 S CB -0.494 62.538 63.200 -0.280 0.000 0.762 16 S HN 0.532 nan 8.310 nan 0.000 0.526 17 H N -0.615 118.183 119.070 -0.453 0.000 2.551 17 H HA 0.461 5.020 4.556 0.004 0.000 0.271 17 H C 0.258 175.368 175.328 -0.363 0.000 0.984 17 H CA -0.175 55.625 56.048 -0.413 0.000 1.164 17 H CB 0.105 29.560 29.762 -0.512 0.000 1.437 17 H HN 0.390 nan 8.280 nan 0.000 0.550 18 C N -0.223 118.896 119.300 -0.302 0.000 2.531 18 C HA 0.429 4.892 4.460 0.004 0.000 0.369 18 C C -0.105 174.766 174.990 -0.199 0.000 1.258 18 C CA -0.862 58.031 59.018 -0.209 0.000 1.876 18 C CB 1.144 28.710 27.740 -0.290 0.000 2.256 18 C HN 0.478 nan 8.230 nan 0.000 0.510 19 H N 0.240 119.201 119.070 -0.181 0.000 2.476 19 H HA 0.596 5.155 4.556 0.004 0.000 0.328 19 H C -0.432 174.688 175.328 -0.347 0.000 1.073 19 H CA -0.110 55.791 56.048 -0.245 0.000 1.229 19 H CB 0.604 30.258 29.762 -0.181 0.000 1.432 19 H HN 0.403 nan 8.280 nan 0.000 0.477 20 I N 4.531 124.919 120.570 -0.304 0.000 2.359 20 I HA 0.233 4.406 4.170 0.004 0.000 0.294 20 I C -0.232 175.664 176.117 -0.369 0.000 0.987 20 I CA -0.448 60.720 61.300 -0.219 0.000 1.225 20 I CB 0.658 38.609 38.000 -0.082 0.000 1.366 20 I HN 0.554 nan 8.210 nan 0.000 0.466 21 H N 5.115 124.281 119.070 0.160 0.000 2.821 21 H HA 0.511 5.069 4.556 0.004 0.000 0.373 21 H C -1.022 174.395 175.328 0.147 0.000 1.165 21 H CA -0.973 55.137 56.048 0.103 0.000 1.154 21 H CB 2.213 32.023 29.762 0.080 0.000 1.765 21 H HN 0.396 nan 8.280 nan 0.000 0.549 22 K N 1.941 122.433 120.400 0.152 0.000 2.244 22 K HA 0.406 4.729 4.320 0.004 0.000 0.260 22 K C -1.210 175.416 176.600 0.042 0.000 0.951 22 K CA -0.592 55.788 56.287 0.155 0.000 0.826 22 K CB 1.524 34.078 32.500 0.090 0.000 1.108 22 K HN 0.334 nan 8.250 nan 0.000 0.433 23 Y N 2.580 122.920 120.300 0.066 0.000 2.393 23 Y HA 0.327 4.880 4.550 0.006 0.000 0.341 23 Y C -2.099 173.816 175.900 0.026 0.000 0.988 23 Y CA -2.576 55.549 58.100 0.041 0.000 1.078 23 Y CB 1.240 39.718 38.460 0.031 0.000 1.203 23 Y HN 0.473 nan 8.280 nan 0.000 0.453 24 P HA 0.101 nan 4.420 nan 0.000 0.278 24 P C -0.107 177.244 177.300 0.085 0.000 1.258 24 P CA -0.457 62.697 63.100 0.091 0.000 0.811 24 P CB 1.468 33.201 31.700 0.055 0.000 1.063 25 S N 0.637 116.368 115.700 0.051 0.000 2.558 25 S HA -0.037 4.435 4.470 0.004 0.000 0.287 25 S C 0.755 175.373 174.600 0.030 0.000 1.321 25 S CA 0.589 58.808 58.200 0.032 0.000 1.048 25 S CB -0.759 62.451 63.200 0.017 0.000 0.844 25 S HN 0.524 nan 8.310 nan 0.000 0.512 26 K N -0.250 120.161 120.400 0.017 0.000 3.584 26 K HA -0.167 4.155 4.320 0.004 0.000 0.300 26 K C 0.265 176.875 176.600 0.018 0.000 1.285 26 K CA 1.133 57.425 56.287 0.009 0.000 1.008 26 K CB -2.408 30.095 32.500 0.005 0.000 1.271 26 K HN 0.861 nan 8.250 nan 0.000 0.447 27 S N 0.509 116.238 115.700 0.048 0.000 2.603 27 S HA 0.316 4.788 4.470 0.004 0.000 0.268 27 S C 0.252 174.876 174.600 0.039 0.000 1.317 27 S CA -0.451 57.797 58.200 0.080 0.000 1.012 27 S CB 1.591 64.895 63.200 0.173 0.000 0.926 27 S HN 0.117 nan 8.310 nan 0.000 0.539 28 T N 3.087 117.666 114.554 0.041 0.000 2.733 28 T HA 0.372 4.725 4.350 0.004 0.000 0.294 28 T C 0.750 175.411 174.700 -0.065 0.000 0.956 28 T CA -0.483 61.581 62.100 -0.060 0.000 0.987 28 T CB 0.730 69.494 68.868 -0.174 0.000 0.920 28 T HN 0.467 nan 8.240 nan 0.000 0.470 29 L N 3.561 124.657 121.223 -0.212 0.000 2.202 29 L HA 0.406 4.748 4.340 0.004 0.000 0.205 29 L C 0.573 177.267 176.870 -0.294 0.000 1.083 29 L CA 1.127 55.745 54.840 -0.370 0.000 0.790 29 L CB -0.005 41.638 42.059 -0.692 0.000 0.942 29 L HN 0.591 nan 8.230 nan 0.000 0.452 30 I N -1.177 119.232 120.570 -0.268 0.000 2.499 30 I HA 0.236 4.409 4.170 0.004 0.000 0.288 30 I C -0.739 175.242 176.117 -0.227 0.000 1.048 30 I CA -0.611 60.569 61.300 -0.201 0.000 1.062 30 I CB 1.732 39.602 38.000 -0.217 0.000 1.238 30 I HN 0.020 nan 8.210 nan 0.000 0.426 31 H N 5.663 124.617 119.070 -0.194 0.000 2.488 31 H HA 0.218 4.778 4.556 0.006 0.000 0.322 31 H C -0.377 174.468 175.328 -0.804 0.000 1.078 31 H CA -0.379 55.363 56.048 -0.510 0.000 1.260 31 H CB 1.999 31.599 29.762 -0.271 0.000 1.425 31 H HN 0.562 nan 8.280 nan 0.000 0.471 32 Q N 1.215 120.136 119.800 -1.465 0.000 2.361 32 Q HA 0.121 4.464 4.340 0.004 0.000 0.276 32 Q C 0.727 176.410 176.000 -0.527 0.000 1.022 32 Q CA 1.007 56.256 55.803 -0.923 0.000 0.898 32 Q CB 0.474 28.578 28.738 -1.056 0.000 1.246 32 Q HN 1.043 nan 8.270 nan 0.000 0.410 33 G N 2.960 111.594 108.800 -0.276 0.000 2.268 33 G HA2 -0.259 3.704 3.960 0.004 0.000 0.240 33 G HA3 -0.259 3.704 3.960 0.004 0.000 0.240 33 G C -0.119 174.715 174.900 -0.111 0.000 1.010 33 G CA 0.291 45.297 45.100 -0.156 0.000 0.618 33 G HN 0.658 nan 8.290 nan 0.000 0.516 34 E N 1.104 121.231 120.200 -0.123 0.000 2.392 34 E HA 0.388 4.740 4.350 0.004 0.000 0.259 34 E C 0.188 176.762 176.600 -0.043 0.000 1.108 34 E CA -0.547 55.810 56.400 -0.073 0.000 0.916 34 E CB 0.457 30.122 29.700 -0.059 0.000 0.989 34 E HN 0.025 nan 8.360 nan 0.000 0.432 35 K N 0.838 121.222 120.400 -0.027 0.000 2.401 35 K HA 0.165 4.488 4.320 0.004 0.000 0.278 35 K C -0.541 176.057 176.600 -0.003 0.000 1.018 35 K CA -0.074 56.208 56.287 -0.008 0.000 0.981 35 K CB 0.930 33.424 32.500 -0.010 0.000 0.933 35 K HN 0.495 nan 8.250 nan 0.000 0.477 36 A N 3.332 126.173 122.820 0.034 0.000 2.252 36 A HA 0.293 4.616 4.320 0.004 0.000 0.309 36 A C 0.267 177.845 177.584 -0.010 0.000 1.285 36 A CA -0.396 51.669 52.037 0.046 0.000 0.900 36 A CB 0.209 19.319 19.000 0.184 0.000 1.157 36 A HN 0.801 nan 8.150 nan 0.000 0.536 37 E N 0.883 120.893 120.200 -0.315 0.000 2.639 37 E HA 0.088 4.440 4.350 0.004 0.000 0.225 37 E C 0.040 176.044 176.600 -0.993 0.000 0.921 37 E CA 0.524 56.647 56.400 -0.462 0.000 1.184 37 E CB 1.115 30.699 29.700 -0.194 0.000 1.160 37 E HN 0.792 nan 8.360 nan 0.000 0.547 38 T N -1.256 112.647 114.554 -1.085 0.000 2.906 38 T HA 0.673 5.025 4.350 0.004 0.000 0.295 38 T C -0.978 173.284 174.700 -0.729 0.000 1.075 38 T CA -0.908 60.663 62.100 -0.883 0.000 1.005 38 T CB 2.146 70.685 68.868 -0.549 0.000 1.136 38 T HN -0.006 nan 8.240 nan 0.000 0.498 39 L N 1.161 122.129 121.223 -0.425 0.000 2.354 39 L HA 0.810 5.153 4.340 0.004 0.000 0.269 39 L C -1.900 174.873 176.870 -0.162 0.000 1.005 39 L CA -0.819 53.967 54.840 -0.091 0.000 0.819 39 L CB 1.537 43.524 42.059 -0.119 0.000 1.311 39 L HN 0.814 nan 8.230 nan 0.000 0.423 40 Y N 2.853 123.245 120.300 0.153 0.000 2.524 40 Y HA 0.544 5.098 4.550 0.007 0.000 0.344 40 Y C -1.302 174.787 175.900 0.315 0.000 1.012 40 Y CA -0.516 57.702 58.100 0.198 0.000 1.068 40 Y CB 1.794 40.307 38.460 0.089 0.000 1.249 40 Y HN 0.537 nan 8.280 nan 0.000 0.468 41 Y N 2.449 122.931 120.300 0.304 0.000 2.373 41 Y HA 0.589 5.143 4.550 0.007 0.000 0.336 41 Y C -1.175 174.771 175.900 0.077 0.000 0.979 41 Y CA -1.222 56.938 58.100 0.100 0.000 1.080 41 Y CB 0.954 39.483 38.460 0.115 0.000 1.190 41 Y HN 0.560 nan 8.280 nan 0.000 0.446 42 I N 7.739 127.940 120.570 -0.615 0.000 2.421 42 I HA 0.039 4.212 4.170 0.004 0.000 0.291 42 I C 0.540 176.349 176.117 -0.515 0.000 1.089 42 I CA -0.050 61.003 61.300 -0.412 0.000 1.354 42 I CB 0.925 38.736 38.000 -0.314 0.000 1.413 42 I HN 0.665 nan 8.210 nan 0.000 0.513 43 V N 5.679 125.527 119.914 -0.110 0.000 2.446 43 V HA -0.025 4.097 4.120 0.004 0.000 0.244 43 V C 0.682 176.782 176.094 0.009 0.000 1.039 43 V CA 1.492 63.829 62.300 0.062 0.000 1.045 43 V CB -0.435 31.492 31.823 0.173 0.000 0.681 43 V HN 0.643 nan 8.190 nan 0.000 0.459 44 K N -1.668 118.730 120.400 -0.003 0.000 2.527 44 K HA 0.636 4.959 4.320 0.004 0.000 0.260 44 K C -0.253 176.339 176.600 -0.014 0.000 0.937 44 K CA 0.437 56.723 56.287 -0.002 0.000 0.826 44 K CB 1.980 34.496 32.500 0.027 0.000 1.359 44 K HN 0.416 nan 8.250 nan 0.000 0.434 45 G N 0.334 109.120 108.800 -0.023 0.000 2.498 45 G HA2 0.182 4.144 3.960 0.004 0.000 0.651 45 G HA3 0.182 4.144 3.960 0.004 0.000 0.651 45 G C -1.304 173.569 174.900 -0.044 0.000 1.284 45 G CA -0.372 44.713 45.100 -0.025 0.000 0.950 45 G HN 1.205 nan 8.290 nan 0.000 0.511 46 S N -1.681 113.996 115.700 -0.040 0.000 2.564 46 S HA 0.961 5.434 4.470 0.004 0.000 0.274 46 S C -0.304 174.281 174.600 -0.025 0.000 1.124 46 S CA 0.416 58.593 58.200 -0.038 0.000 0.869 46 S CB 1.883 65.054 63.200 -0.047 0.000 1.105 46 S HN 2.436 nan 8.310 nan 0.000 0.472 47 V N -1.331 118.583 119.914 -0.001 0.000 3.141 47 V HA 1.044 5.167 4.120 0.004 0.000 0.312 47 V C -0.350 175.807 176.094 0.105 0.000 1.157 47 V CA -0.842 61.465 62.300 0.011 0.000 1.041 47 V CB 1.173 32.964 31.823 -0.054 0.000 1.071 47 V HN 1.681 nan 8.190 nan 0.000 0.441 48 A N 1.378 124.253 122.820 0.090 0.000 2.331 48 A HA 0.848 5.170 4.320 0.004 0.000 0.320 48 A C -0.701 176.884 177.584 0.001 0.000 1.138 48 A CA -0.689 51.408 52.037 0.100 0.000 0.790 48 A CB 1.586 20.670 19.000 0.141 0.000 1.206 48 A HN 1.323 nan 8.150 nan 0.000 0.470 49 V N 3.467 123.352 119.914 -0.048 0.000 2.407 49 V HA 0.585 4.708 4.120 0.004 0.000 0.278 49 V C -0.228 175.848 176.094 -0.030 0.000 1.037 49 V CA -0.114 62.169 62.300 -0.028 0.000 0.900 49 V CB 0.504 32.305 31.823 -0.036 0.000 0.983 49 V HN 0.918 nan 8.190 nan 0.000 0.459 50 L N 4.919 126.168 121.223 0.044 0.000 2.469 50 L HA 0.881 5.224 4.340 0.004 0.000 0.256 50 L C -0.703 176.272 176.870 0.175 0.000 1.006 50 L CA -0.783 54.088 54.840 0.052 0.000 0.832 50 L CB 2.136 44.193 42.059 -0.002 0.000 1.421 50 L HN 0.605 nan 8.230 nan 0.000 0.410 51 I N -1.148 119.496 120.570 0.123 0.000 3.002 51 I HA 0.864 5.037 4.170 0.004 0.000 0.310 51 I C -1.197 174.985 176.117 0.108 0.000 1.087 51 I CA -0.819 60.591 61.300 0.183 0.000 1.017 51 I CB 2.334 40.392 38.000 0.096 0.000 1.226 51 I HN 0.879 nan 8.210 nan 0.000 0.443 52 K N 0.649 121.131 120.400 0.137 0.000 2.536 52 K HA 0.514 4.836 4.320 0.004 0.000 0.269 52 K C -1.689 174.949 176.600 0.064 0.000 0.965 52 K CA -0.848 55.471 56.287 0.054 0.000 0.860 52 K CB 2.048 34.536 32.500 -0.020 0.000 1.423 52 K HN 0.700 nan 8.250 nan 0.000 0.438 53 D N 0.146 120.562 120.400 0.027 0.000 2.478 53 D HA -0.044 4.599 4.640 0.004 0.000 0.274 53 D C 0.923 177.241 176.300 0.030 0.000 1.234 53 D CA -0.359 53.657 54.000 0.027 0.000 1.069 53 D CB 0.422 41.228 40.800 0.010 0.000 1.113 53 D HN 0.667 nan 8.370 nan 0.000 0.571 54 E N -0.114 120.101 120.200 0.025 0.000 2.204 54 E HA -0.237 4.115 4.350 0.004 0.000 0.195 54 E C 0.738 177.347 176.600 0.014 0.000 0.990 54 E CA 1.203 57.618 56.400 0.025 0.000 0.821 54 E CB -0.487 29.225 29.700 0.020 0.000 0.750 54 E HN 0.723 nan 8.360 nan 0.000 0.477 55 E N -0.030 120.172 120.200 0.004 0.000 2.463 55 E HA 0.229 4.582 4.350 0.004 0.000 0.193 55 E C 0.624 177.214 176.600 -0.017 0.000 1.041 55 E CA 0.245 56.642 56.400 -0.005 0.000 0.879 55 E CB 0.455 30.151 29.700 -0.007 0.000 0.997 55 E HN 0.490 nan 8.360 nan 0.000 0.478 56 G N 2.033 110.820 108.800 -0.021 0.000 2.175 56 G HA2 -0.296 3.667 3.960 0.004 0.000 0.244 56 G HA3 -0.296 3.667 3.960 0.004 0.000 0.244 56 G C 0.202 175.066 174.900 -0.059 0.000 0.982 56 G CA -0.218 44.852 45.100 -0.050 0.000 0.641 56 G HN 0.156 nan 8.290 nan 0.000 0.527 57 K N 1.257 121.634 120.400 -0.038 0.000 2.448 57 K HA 0.337 4.660 4.320 0.004 0.000 0.278 57 K C 0.241 176.813 176.600 -0.046 0.000 1.009 57 K CA 0.506 56.770 56.287 -0.039 0.000 0.995 57 K CB 0.450 32.935 32.500 -0.025 0.000 0.917 57 K HN 0.524 nan 8.250 nan 0.000 0.481 58 E N 2.233 122.400 120.200 -0.055 0.000 2.195 58 E HA 0.319 4.672 4.350 0.004 0.000 0.271 58 E C -0.909 175.665 176.600 -0.044 0.000 0.923 58 E CA -0.966 55.397 56.400 -0.060 0.000 0.790 58 E CB 1.766 31.410 29.700 -0.093 0.000 1.155 58 E HN 0.262 nan 8.360 nan 0.000 0.402 59 M N 3.248 122.826 119.600 -0.036 0.000 2.190 59 M HA 0.381 4.864 4.480 0.004 0.000 0.312 59 M C -1.877 174.389 176.300 -0.057 0.000 0.990 59 M CA -0.302 54.974 55.300 -0.041 0.000 0.927 59 M CB 0.963 33.545 32.600 -0.029 0.000 1.571 59 M HN 0.487 nan 8.290 nan 0.000 0.427 60 I N 6.501 127.017 120.570 -0.090 0.000 2.352 60 I HA 0.115 4.287 4.170 0.004 0.000 0.290 60 I C 0.561 176.577 176.117 -0.168 0.000 1.036 60 I CA -0.141 61.067 61.300 -0.153 0.000 1.336 60 I CB 0.885 38.740 38.000 -0.242 0.000 1.407 60 I HN 0.858 nan 8.210 nan 0.000 0.497 61 L N 4.251 125.387 121.223 -0.144 0.000 2.249 61 L HA 0.126 4.469 4.340 0.004 0.000 0.207 61 L C 0.875 177.649 176.870 -0.160 0.000 1.090 61 L CA 0.643 55.413 54.840 -0.117 0.000 0.802 61 L CB 0.022 42.042 42.059 -0.064 0.000 0.947 61 L HN 0.707 nan 8.230 nan 0.000 0.453 62 S N -2.313 113.243 115.700 -0.240 0.000 2.633 62 S HA 0.407 4.879 4.470 0.004 0.000 0.271 62 S C -1.981 172.441 174.600 -0.296 0.000 1.112 62 S CA -0.671 57.382 58.200 -0.245 0.000 0.828 62 S CB 0.717 63.864 63.200 -0.089 0.000 1.086 62 S HN -0.025 nan 8.310 nan 0.000 0.461 63 Y N 1.638 121.930 120.300 -0.013 0.000 2.352 63 Y HA 0.708 5.242 4.550 -0.026 0.000 0.339 63 Y C 0.080 175.966 175.900 -0.023 0.000 0.992 63 Y CA -0.742 57.346 58.100 -0.021 0.000 1.100 63 Y CB 1.443 39.891 38.460 -0.021 0.000 1.192 63 Y HN 0.585 nan 8.280 nan 0.000 0.458 64 L N 3.738 125.036 121.223 0.124 0.000 2.341 64 L HA 0.605 4.948 4.340 0.004 0.000 0.267 64 L C -0.516 176.359 176.870 0.008 0.000 1.009 64 L CA -0.861 54.006 54.840 0.044 0.000 0.819 64 L CB 1.967 44.031 42.059 0.009 0.000 1.323 64 L HN 0.670 nan 8.230 nan 0.000 0.425 65 N N -0.066 118.617 118.700 -0.028 0.000 3.038 65 N HA 0.231 4.973 4.740 0.004 0.000 0.307 65 N C -1.362 174.076 175.510 -0.120 0.000 1.441 65 N CA -0.793 52.222 53.050 -0.058 0.000 0.772 65 N CB 1.257 39.722 38.487 -0.037 0.000 1.651 65 N HN 0.562 nan 8.380 nan 0.000 0.593 66 Q N -0.460 119.268 119.800 -0.120 0.000 2.304 66 Q HA 0.313 4.655 4.340 0.004 0.000 0.301 66 Q C 0.669 176.542 176.000 -0.212 0.000 1.063 66 Q CA 0.810 56.503 55.803 -0.183 0.000 0.947 66 Q CB 0.155 28.834 28.738 -0.099 0.000 1.201 66 Q HN 0.836 nan 8.270 nan 0.000 0.389 67 G N 2.256 110.796 108.800 -0.433 0.000 2.254 67 G HA2 -0.194 3.769 3.960 0.004 0.000 0.225 67 G HA3 -0.194 3.769 3.960 0.004 0.000 0.225 67 G C -0.431 174.245 174.900 -0.374 0.000 1.003 67 G CA 0.011 44.931 45.100 -0.300 0.000 0.622 67 G HN 0.713 nan 8.290 nan 0.000 0.507 68 D N 0.569 120.747 120.400 -0.370 0.000 2.304 68 D HA 0.549 5.192 4.640 0.004 0.000 0.250 68 D C 0.222 176.369 176.300 -0.255 0.000 1.107 68 D CA -0.002 53.875 54.000 -0.205 0.000 0.885 68 D CB 0.738 41.486 40.800 -0.087 0.000 1.192 68 D HN 0.120 nan 8.370 nan 0.000 0.436 69 F N 1.240 121.214 119.950 0.040 0.000 2.371 69 F HA 0.420 4.949 4.527 0.003 0.000 0.329 69 F C 0.820 176.656 175.800 0.060 0.000 1.107 69 F CA -0.348 57.711 58.000 0.098 0.000 1.137 69 F CB 0.845 39.910 39.000 0.109 0.000 1.214 69 F HN 0.047 nan 8.300 nan 0.000 0.536 70 I N 0.188 120.944 120.570 0.309 0.000 2.894 70 I HA 0.498 4.670 4.170 0.004 0.000 0.302 70 I C 0.364 176.634 176.117 0.255 0.000 1.188 70 I CA -1.043 60.368 61.300 0.185 0.000 1.014 70 I CB 2.033 40.062 38.000 0.049 0.000 1.242 70 I HN 0.695 nan 8.210 nan 0.000 0.430 71 G N 2.906 111.812 108.800 0.178 0.000 2.176 71 G HA2 -0.227 3.735 3.960 0.004 0.000 0.252 71 G HA3 -0.227 3.735 3.960 0.004 0.000 0.252 71 G C 0.778 175.824 174.900 0.243 0.000 1.024 71 G CA 0.565 45.798 45.100 0.223 0.000 0.755 71 G HN 0.893 nan 8.290 nan 0.000 0.507 72 E N 0.157 120.449 120.200 0.155 0.000 2.299 72 E HA 0.026 4.379 4.350 0.004 0.000 0.193 72 E C 2.450 179.076 176.600 0.043 0.000 0.998 72 E CA 0.629 57.060 56.400 0.052 0.000 0.851 72 E CB -0.435 29.281 29.700 0.026 0.000 0.795 72 E HN 0.578 nan 8.360 nan 0.000 0.492 73 L N 0.801 122.090 121.223 0.110 0.000 2.349 73 L HA -0.022 4.321 4.340 0.004 0.000 0.220 73 L C 2.321 179.243 176.870 0.088 0.000 1.130 73 L CA 1.246 56.161 54.840 0.125 0.000 0.791 73 L CB -0.519 41.593 42.059 0.090 0.000 0.918 73 L HN 0.244 nan 8.230 nan 0.000 0.444 74 G N -0.488 108.338 108.800 0.045 0.000 2.939 74 G HA2 -0.052 3.911 3.960 0.004 0.000 0.210 74 G HA3 -0.052 3.911 3.960 0.004 0.000 0.210 74 G C 1.451 176.054 174.900 -0.496 0.000 1.160 74 G CA -0.213 44.887 45.100 -0.001 0.000 0.770 74 G HN 0.188 nan 8.290 nan 0.000 0.543 75 L N -0.151 120.462 121.223 -1.017 0.000 2.083 75 L HA 0.148 4.491 4.340 0.004 0.000 0.209 75 L C 1.910 178.214 176.870 -0.943 0.000 1.083 75 L CA 1.633 55.554 54.840 -1.531 0.000 0.752 75 L CB -0.441 40.727 42.059 -1.485 0.000 0.899 75 L HN 0.218 nan 8.230 nan 0.000 0.433 76 F N -0.495 119.291 119.950 -0.273 0.000 2.797 76 F HA 0.248 4.777 4.527 0.003 0.000 0.302 76 F C 0.839 176.581 175.800 -0.097 0.000 1.130 76 F CA 0.124 58.036 58.000 -0.146 0.000 1.387 76 F CB -0.080 38.859 39.000 -0.102 0.000 1.107 76 F HN 0.163 nan 8.300 nan 0.000 0.577 77 E N 0.222 120.432 120.200 0.018 0.000 2.347 77 E HA 0.126 4.479 4.350 0.004 0.000 0.285 77 E C -0.865 175.741 176.600 0.011 0.000 0.925 77 E CA -0.556 55.860 56.400 0.027 0.000 0.779 77 E CB 1.305 31.035 29.700 0.050 0.000 1.233 77 E HN -0.171 nan 8.360 nan 0.000 0.414 78 E N 1.231 121.444 120.200 0.021 0.000 2.391 78 E HA 0.305 4.657 4.350 0.004 0.000 0.255 78 E C 0.708 177.332 176.600 0.039 0.000 1.187 78 E CA 1.283 57.707 56.400 0.040 0.000 0.941 78 E CB 1.167 30.890 29.700 0.039 0.000 1.010 78 E HN 0.864 nan 8.360 nan 0.000 0.458 79 G N 1.508 110.335 108.800 0.046 0.000 2.148 79 G HA2 -0.228 3.735 3.960 0.004 0.000 0.254 79 G HA3 -0.228 3.735 3.960 0.004 0.000 0.254 79 G C 0.212 175.133 174.900 0.034 0.000 0.981 79 G CA 0.240 45.360 45.100 0.034 0.000 0.670 79 G HN 0.355 nan 8.290 nan 0.000 0.528 80 Q N 0.334 120.165 119.800 0.051 0.000 2.260 80 Q HA 0.507 4.850 4.340 0.004 0.000 0.242 80 Q C 0.297 176.324 176.000 0.045 0.000 0.932 80 Q CA 0.060 55.892 55.803 0.049 0.000 0.891 80 Q CB 1.175 29.951 28.738 0.063 0.000 1.222 80 Q HN 0.670 nan 8.270 nan 0.000 0.453 81 E N 1.117 121.331 120.200 0.023 0.000 2.221 81 E HA 0.329 4.682 4.350 0.004 0.000 0.268 81 E C -0.567 176.028 176.600 -0.009 0.000 0.933 81 E CA -1.004 55.395 56.400 -0.001 0.000 0.809 81 E CB 1.252 30.938 29.700 -0.023 0.000 1.190 81 E HN 0.126 nan 8.360 nan 0.000 0.406 82 R N 1.077 121.554 120.500 -0.037 0.000 2.538 82 R HA -0.010 4.332 4.340 0.004 0.000 0.282 82 R C 0.931 177.176 176.300 -0.092 0.000 1.009 82 R CA 0.179 56.244 56.100 -0.058 0.000 1.063 82 R CB 0.210 30.443 30.300 -0.111 0.000 0.945 82 R HN 0.672 nan 8.270 nan 0.000 0.414 83 S N 0.602 116.267 115.700 -0.058 0.000 2.527 83 S HA 0.230 4.702 4.470 0.004 0.000 0.222 83 S C 0.702 175.259 174.600 -0.072 0.000 0.985 83 S CA 0.275 58.444 58.200 -0.052 0.000 0.921 83 S CB 0.347 63.538 63.200 -0.015 0.000 0.772 83 S HN 0.736 nan 8.310 nan 0.000 0.529 84 A N -0.301 122.448 122.820 -0.118 0.000 2.564 84 A HA 0.618 4.941 4.320 0.004 0.000 0.291 84 A C -1.993 175.481 177.584 -0.182 0.000 1.102 84 A CA -1.174 50.807 52.037 -0.092 0.000 0.660 84 A CB -0.007 19.000 19.000 0.011 0.000 1.283 84 A HN 0.371 nan 8.150 nan 0.000 0.430 85 W N -0.147 121.118 121.300 -0.058 0.000 2.381 85 W HA 0.592 5.256 4.660 0.007 0.000 0.329 85 W C -0.352 176.096 176.519 -0.118 0.000 1.157 85 W CA -0.335 56.950 57.345 -0.100 0.000 1.240 85 W CB 1.566 30.965 29.460 -0.103 0.000 1.199 85 W HN 0.381 nan 8.180 nan 0.000 0.579 86 V N 3.434 123.384 119.914 0.060 0.000 2.483 86 V HA 0.483 4.605 4.120 0.004 0.000 0.297 86 V C -0.325 175.728 176.094 -0.068 0.000 1.027 86 V CA -1.311 60.967 62.300 -0.037 0.000 0.855 86 V CB 1.382 33.126 31.823 -0.132 0.000 0.995 86 V HN 0.552 nan 8.190 nan 0.000 0.424 87 R N 3.690 124.163 120.500 -0.044 0.000 2.599 87 R HA 0.795 5.137 4.340 0.004 0.000 0.295 87 R C -0.157 176.113 176.300 -0.051 0.000 0.963 87 R CA -0.486 55.583 56.100 -0.052 0.000 0.883 87 R CB 1.818 32.100 30.300 -0.031 0.000 1.171 87 R HN 0.809 nan 8.270 nan 0.000 0.450 88 A N 3.769 126.553 122.820 -0.059 0.000 2.492 88 A HA 0.086 4.409 4.320 0.004 0.000 0.254 88 A C 0.689 178.267 177.584 -0.010 0.000 1.091 88 A CA -0.022 51.991 52.037 -0.041 0.000 0.768 88 A CB 0.472 19.464 19.000 -0.014 0.000 1.028 88 A HN 1.000 nan 8.150 nan 0.000 0.498 89 K N 1.080 121.475 120.400 -0.008 0.000 2.211 89 K HA 0.005 4.328 4.320 0.004 0.000 0.201 89 K C 0.906 177.496 176.600 -0.016 0.000 1.052 89 K CA 1.554 57.838 56.287 -0.007 0.000 0.973 89 K CB 0.105 32.597 32.500 -0.013 0.000 0.766 89 K HN 0.918 nan 8.250 nan 0.000 0.466 90 T N -3.139 111.407 114.554 -0.014 0.000 2.693 90 T HA 0.649 5.001 4.350 0.004 0.000 0.278 90 T C -0.520 174.187 174.700 0.013 0.000 0.994 90 T CA -0.856 61.240 62.100 -0.007 0.000 1.033 90 T CB 1.238 70.097 68.868 -0.016 0.000 1.342 90 T HN 0.045 nan 8.240 nan 0.000 0.538 91 A N -0.417 122.416 122.820 0.022 0.000 2.445 91 A HA 0.574 4.896 4.320 0.004 0.000 0.242 91 A C 0.141 177.755 177.584 0.051 0.000 1.075 91 A CA -0.530 51.536 52.037 0.047 0.000 0.777 91 A CB -0.794 18.232 19.000 0.043 0.000 1.013 91 A HN 0.977 nan 8.150 nan 0.000 0.493 92 C N 0.772 120.126 119.300 0.091 0.000 2.797 92 C HA 0.641 5.103 4.460 0.004 0.000 0.306 92 C C -0.092 174.991 174.990 0.155 0.000 1.207 92 C CA -0.569 58.500 59.018 0.084 0.000 1.507 92 C CB 1.484 29.241 27.740 0.029 0.000 2.028 92 C HN 0.937 nan 8.230 nan 0.000 0.475 93 E N 1.690 121.962 120.200 0.120 0.000 2.155 93 E HA 0.658 5.011 4.350 0.004 0.000 0.264 93 E C -1.592 175.103 176.600 0.158 0.000 0.886 93 E CA -0.147 56.345 56.400 0.154 0.000 0.752 93 E CB 1.159 30.922 29.700 0.106 0.000 1.133 93 E HN 0.528 nan 8.360 nan 0.000 0.414 94 V N 2.853 122.916 119.914 0.248 0.000 2.656 94 V HA 0.624 4.746 4.120 0.004 0.000 0.307 94 V C -0.215 176.062 176.094 0.304 0.000 1.051 94 V CA -0.803 61.649 62.300 0.253 0.000 0.893 94 V CB 1.644 33.603 31.823 0.227 0.000 0.999 94 V HN 0.803 nan 8.190 nan 0.000 0.426 95 A N 3.534 126.536 122.820 0.302 0.000 2.301 95 A HA 0.779 5.101 4.320 0.004 0.000 0.312 95 A C -0.301 177.414 177.584 0.218 0.000 1.182 95 A CA -0.395 51.783 52.037 0.235 0.000 0.826 95 A CB 0.826 19.980 19.000 0.257 0.000 1.134 95 A HN 0.896 nan 8.150 nan 0.000 0.501 96 E N 1.569 121.820 120.200 0.086 0.000 2.266 96 E HA 0.722 5.075 4.350 0.004 0.000 0.268 96 E C -1.674 174.871 176.600 -0.091 0.000 0.879 96 E CA -0.536 55.797 56.400 -0.112 0.000 0.762 96 E CB 1.530 31.122 29.700 -0.179 0.000 1.199 96 E HN 0.664 nan 8.360 nan 0.000 0.422 97 I N 2.754 123.236 120.570 -0.146 0.000 2.752 97 I HA 0.267 4.439 4.170 0.004 0.000 0.295 97 I C -0.696 175.354 176.117 -0.112 0.000 1.219 97 I CA -0.565 60.697 61.300 -0.064 0.000 1.030 97 I CB 2.018 40.035 38.000 0.028 0.000 1.259 97 I HN 0.760 nan 8.210 nan 0.000 0.423 98 S N 5.226 120.874 115.700 -0.085 0.000 2.579 98 S HA 0.126 4.599 4.470 0.004 0.000 0.275 98 S C 0.794 175.419 174.600 0.042 0.000 1.345 98 S CA -0.090 58.043 58.200 -0.112 0.000 1.031 98 S CB 0.595 63.755 63.200 -0.066 0.000 0.892 98 S HN 0.588 nan 8.310 nan 0.000 0.529 99 Y N 1.514 121.797 120.300 -0.030 0.000 2.224 99 Y HA -0.059 4.493 4.550 0.003 0.000 0.289 99 Y C 2.462 178.390 175.900 0.046 0.000 1.146 99 Y CA 1.266 59.360 58.100 -0.010 0.000 1.182 99 Y CB -0.861 37.560 38.460 -0.064 0.000 0.983 99 Y HN 0.823 nan 8.280 nan 0.000 0.524 100 K N 0.434 120.944 120.400 0.182 0.000 2.032 100 K HA -0.267 4.055 4.320 0.004 0.000 0.209 100 K C 2.184 178.841 176.600 0.094 0.000 1.048 100 K CA 1.979 58.330 56.287 0.107 0.000 0.927 100 K CB -0.054 32.484 32.500 0.063 0.000 0.712 100 K HN 0.008 nan 8.250 nan 0.000 0.441 101 K N 0.070 120.528 120.400 0.096 0.000 2.167 101 K HA -0.076 4.247 4.320 0.004 0.000 0.203 101 K C 1.759 178.410 176.600 0.085 0.000 1.052 101 K CA 0.926 57.256 56.287 0.071 0.000 0.956 101 K CB -0.417 32.117 32.500 0.056 0.000 0.735 101 K HN 0.160 nan 8.250 nan 0.000 0.451 102 F N 1.376 121.336 119.950 0.017 0.000 2.171 102 F HA -0.111 4.420 4.527 0.006 0.000 0.300 102 F C 1.722 177.527 175.800 0.008 0.000 1.090 102 F CA 1.555 59.576 58.000 0.034 0.000 1.293 102 F CB 0.024 39.068 39.000 0.073 0.000 1.013 102 F HN -0.033 nan 8.300 nan 0.000 0.486 103 R N -0.287 120.254 120.500 0.068 0.000 2.115 103 R HA -0.149 4.194 4.340 0.004 0.000 0.230 103 R C 2.192 178.448 176.300 -0.073 0.000 1.111 103 R CA 1.500 57.580 56.100 -0.033 0.000 0.976 103 R CB -0.436 29.875 30.300 0.019 0.000 0.870 103 R HN 0.449 nan 8.270 nan 0.000 0.445 104 Q N 0.424 120.196 119.800 -0.045 0.000 2.079 104 Q HA -0.063 4.280 4.340 0.004 0.000 0.200 104 Q C 2.168 178.131 176.000 -0.062 0.000 0.974 104 Q CA 1.032 56.815 55.803 -0.035 0.000 0.840 104 Q CB 0.028 28.762 28.738 -0.008 0.000 0.898 104 Q HN 0.350 nan 8.270 nan 0.000 0.430 105 L N 0.318 121.458 121.223 -0.138 0.000 2.131 105 L HA -0.181 4.161 4.340 0.004 0.000 0.210 105 L C 2.236 179.059 176.870 -0.078 0.000 1.092 105 L CA 0.902 55.673 54.840 -0.115 0.000 0.759 105 L CB -0.434 41.453 42.059 -0.287 0.000 0.903 105 L HN 0.298 nan 8.230 nan 0.000 0.435 106 I N -0.303 120.123 120.570 -0.241 0.000 2.315 106 I HA -0.307 3.865 4.170 0.004 0.000 0.248 106 I C 2.721 178.791 176.117 -0.078 0.000 1.117 106 I CA 1.168 62.351 61.300 -0.196 0.000 1.404 106 I CB -0.264 37.602 38.000 -0.224 0.000 1.071 106 I HN 0.414 nan 8.210 nan 0.000 0.419 107 Q N 1.007 120.774 119.800 -0.055 0.000 2.084 107 Q HA -0.204 4.139 4.340 0.004 0.000 0.202 107 Q C 2.273 178.264 176.000 -0.014 0.000 0.978 107 Q CA 2.533 58.321 55.803 -0.025 0.000 0.844 107 Q CB 0.027 28.758 28.738 -0.013 0.000 0.898 107 Q HN 0.537 nan 8.270 nan 0.000 0.426 108 V N -1.612 118.306 119.914 0.008 0.000 2.951 108 V HA 0.108 4.231 4.120 0.004 0.000 0.255 108 V C 0.375 176.431 176.094 -0.062 0.000 1.088 108 V CA 1.174 63.473 62.300 -0.002 0.000 1.109 108 V CB 0.082 31.943 31.823 0.063 0.000 0.724 108 V HN 0.336 nan 8.190 nan 0.000 0.471 109 N N 1.016 119.693 118.700 -0.038 0.000 2.710 109 N HA 0.362 5.105 4.740 0.004 0.000 0.244 109 N C -2.014 173.471 175.510 -0.041 0.000 1.321 109 N CA -1.546 51.453 53.050 -0.086 0.000 0.758 109 N CB 1.532 39.897 38.487 -0.204 0.000 1.284 109 N HN 0.128 nan 8.380 nan 0.000 0.530 110 P HA -0.068 nan 4.420 nan 0.000 0.226 110 P C 0.267 177.559 177.300 -0.013 0.000 1.146 110 P CA 0.762 63.843 63.100 -0.031 0.000 0.773 110 P CB 0.566 32.252 31.700 -0.022 0.000 0.772 111 D N 0.698 121.091 120.400 -0.012 0.000 2.182 111 D HA -0.146 4.497 4.640 0.004 0.000 0.201 111 D C 2.065 178.387 176.300 0.038 0.000 0.986 111 D CA 0.985 54.991 54.000 0.011 0.000 0.847 111 D CB -0.611 40.191 40.800 0.003 0.000 0.942 111 D HN 0.377 nan 8.370 nan 0.000 0.467 112 I N -1.355 119.233 120.570 0.031 0.000 2.361 112 I HA -0.195 3.977 4.170 0.004 0.000 0.251 112 I C 2.199 178.352 176.117 0.060 0.000 1.133 112 I CA 0.965 62.299 61.300 0.056 0.000 1.413 112 I CB -0.341 37.653 38.000 -0.010 0.000 1.073 112 I HN -0.085 nan 8.210 nan 0.000 0.424 113 L N 0.697 121.937 121.223 0.027 0.000 2.156 113 L HA -0.042 4.301 4.340 0.004 0.000 0.208 113 L C 2.377 179.295 176.870 0.079 0.000 1.095 113 L CA 1.634 56.516 54.840 0.069 0.000 0.770 113 L CB -0.520 41.578 42.059 0.065 0.000 0.914 113 L HN 0.287 nan 8.230 nan 0.000 0.439 114 M N -0.531 119.107 119.600 0.063 0.000 2.117 114 M HA -0.173 4.310 4.480 0.004 0.000 0.262 114 M C 2.397 178.749 176.300 0.087 0.000 1.065 114 M CA 1.704 57.041 55.300 0.061 0.000 1.114 114 M CB -0.323 32.304 32.600 0.045 0.000 1.361 114 M HN 0.221 nan 8.290 nan 0.000 0.408 115 R N -0.128 120.444 120.500 0.120 0.000 2.066 115 R HA -0.085 4.258 4.340 0.004 0.000 0.232 115 R C 2.125 178.557 176.300 0.220 0.000 1.131 115 R CA 1.723 57.933 56.100 0.183 0.000 0.955 115 R CB -0.889 29.567 30.300 0.259 0.000 0.851 115 R HN 0.529 nan 8.270 nan 0.000 0.432 116 L N -0.106 121.211 121.223 0.157 0.000 2.046 116 L HA -0.144 4.198 4.340 0.004 0.000 0.208 116 L C 1.858 178.790 176.870 0.104 0.000 1.077 116 L CA 1.789 56.666 54.840 0.061 0.000 0.747 116 L CB -0.241 41.701 42.059 -0.194 0.000 0.896 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 S N 0.021 115.778 115.700 0.094 0.000 2.368 117 S HA -0.137 4.335 4.470 0.004 0.000 0.225 117 S C 2.088 176.721 174.600 0.056 0.000 1.030 117 S CA 1.079 59.316 58.200 0.062 0.000 0.999 117 S CB -0.399 62.825 63.200 0.040 0.000 0.844 117 S HN 0.645 nan 8.310 nan 0.000 0.459 118 A N 1.487 124.351 122.820 0.074 0.000 1.902 118 A HA -0.192 4.130 4.320 0.004 0.000 0.217 118 A C 2.124 179.753 177.584 0.076 0.000 1.181 118 A CA 1.468 53.545 52.037 0.067 0.000 0.623 118 A CB -0.641 18.404 19.000 0.075 0.000 0.818 118 A HN 0.538 nan 8.150 nan 0.000 0.443 119 Q N -1.104 118.763 119.800 0.111 0.000 2.084 119 Q HA -0.107 4.236 4.340 0.004 0.000 0.202 119 Q C 2.209 178.260 176.000 0.085 0.000 0.978 119 Q CA 1.614 57.486 55.803 0.115 0.000 0.844 119 Q CB -0.251 28.598 28.738 0.185 0.000 0.898 119 Q HN 0.705 nan 8.270 nan 0.000 0.426 120 M N -0.244 119.402 119.600 0.077 0.000 2.175 120 M HA -0.142 4.340 4.480 0.004 0.000 0.264 120 M C 2.311 178.625 176.300 0.023 0.000 1.063 120 M CA 1.264 56.592 55.300 0.047 0.000 1.119 120 M CB -0.253 32.366 32.600 0.031 0.000 1.377 120 M HN 0.243 nan 8.290 nan 0.000 0.415 121 A N 0.353 123.185 122.820 0.021 0.000 1.902 121 A HA -0.205 4.118 4.320 0.004 0.000 0.217 121 A C 2.088 179.682 177.584 0.016 0.000 1.181 121 A CA 1.918 53.961 52.037 0.010 0.000 0.623 121 A CB -0.573 18.433 19.000 0.011 0.000 0.818 121 A HN 0.373 nan 8.150 nan 0.000 0.443 122 R N 0.124 120.641 120.500 0.028 0.000 2.081 122 R HA -0.050 4.292 4.340 0.004 0.000 0.235 122 R C 2.163 178.476 176.300 0.023 0.000 1.131 122 R CA 1.849 57.966 56.100 0.028 0.000 0.960 122 R CB -0.515 29.807 30.300 0.037 0.000 0.856 122 R HN 0.551 nan 8.270 nan 0.000 0.436 123 R N -0.338 120.177 120.500 0.026 0.000 2.120 123 R HA -0.091 4.251 4.340 0.004 0.000 0.234 123 R C 2.105 178.409 176.300 0.007 0.000 1.123 123 R CA 1.316 57.427 56.100 0.018 0.000 0.975 123 R CB -0.509 29.806 30.300 0.025 0.000 0.866 123 R HN 0.173 nan 8.270 nan 0.000 0.446 124 L N 1.262 122.487 121.223 0.005 0.000 2.056 124 L HA -0.151 4.192 4.340 0.004 0.000 0.207 124 L C 2.005 178.874 176.870 -0.001 0.000 1.078 124 L CA 1.724 56.562 54.840 -0.003 0.000 0.749 124 L CB -0.284 41.770 42.059 -0.009 0.000 0.901 124 L HN 0.119 nan 8.230 nan 0.000 0.433 125 Q N -1.407 118.396 119.800 0.004 0.000 2.050 125 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 125 Q C 2.194 178.197 176.000 0.006 0.000 0.980 125 Q CA 1.889 57.696 55.803 0.007 0.000 0.840 125 Q CB -0.324 28.421 28.738 0.011 0.000 0.898 125 Q HN 0.418 nan 8.270 nan 0.000 0.424 126 V N 0.555 120.472 119.914 0.006 0.000 2.343 126 V HA -0.247 3.876 4.120 0.004 0.000 0.247 126 V C 2.131 178.221 176.094 -0.007 0.000 1.051 126 V CA 2.182 64.483 62.300 0.003 0.000 1.036 126 V CB -0.701 31.124 31.823 0.003 0.000 0.654 126 V HN 0.451 nan 8.190 nan 0.000 0.451 127 T N -0.766 113.781 114.554 -0.011 0.000 2.867 127 T HA -0.139 4.214 4.350 0.004 0.000 0.268 127 T C 2.105 176.792 174.700 -0.021 0.000 1.057 127 T CA 1.587 63.675 62.100 -0.020 0.000 1.136 127 T CB -0.181 68.675 68.868 -0.019 0.000 0.874 127 T HN 0.446 nan 8.240 nan 0.000 0.466 128 S N 0.988 116.680 115.700 -0.013 0.000 2.383 128 S HA -0.094 4.378 4.470 0.004 0.000 0.227 128 S C 2.078 176.671 174.600 -0.011 0.000 1.026 128 S CA 1.038 59.230 58.200 -0.013 0.000 0.981 128 S CB -0.186 63.012 63.200 -0.003 0.000 0.818 128 S HN 0.662 nan 8.310 nan 0.000 0.472 129 E N 1.287 121.486 120.200 -0.001 0.000 2.150 129 E HA -0.133 4.219 4.350 0.004 0.000 0.193 129 E C 1.825 178.422 176.600 -0.006 0.000 0.985 129 E CA 0.997 57.403 56.400 0.010 0.000 0.814 129 E CB 0.032 29.742 29.700 0.016 0.000 0.752 129 E HN 0.371 nan 8.360 nan 0.000 0.466 130 K N 0.028 120.416 120.400 -0.020 0.000 2.057 130 K HA -0.103 4.220 4.320 0.004 0.000 0.207 130 K C 2.156 178.722 176.600 -0.057 0.000 1.049 130 K CA 1.319 57.586 56.287 -0.033 0.000 0.931 130 K CB -0.040 32.437 32.500 -0.038 0.000 0.714 130 K HN 0.053 nan 8.250 nan 0.000 0.440 131 V N 1.080 120.954 119.914 -0.067 0.000 2.332 131 V HA -0.230 3.892 4.120 0.004 0.000 0.248 131 V C 2.399 178.385 176.094 -0.179 0.000 1.055 131 V CA 2.261 64.497 62.300 -0.106 0.000 1.038 131 V CB -1.024 30.744 31.823 -0.092 0.000 0.651 131 V HN 0.517 nan 8.190 nan 0.000 0.450 132 G N -0.227 108.488 108.800 -0.143 0.000 2.421 132 G HA2 -0.286 3.677 3.960 0.004 0.000 0.216 132 G HA3 -0.286 3.677 3.960 0.004 0.000 0.216 132 G C 1.377 176.187 174.900 -0.150 0.000 1.171 132 G CA 1.145 46.127 45.100 -0.197 0.000 0.775 132 G HN 0.620 nan 8.290 nan 0.000 0.543 133 N N 0.125 118.806 118.700 -0.032 0.000 2.069 133 N HA -0.065 4.678 4.740 0.004 0.000 0.191 133 N C 2.220 177.708 175.510 -0.036 0.000 1.031 133 N CA 0.834 53.888 53.050 0.007 0.000 0.852 133 N CB -0.207 38.284 38.487 0.007 0.000 1.018 133 N HN 0.229 nan 8.380 nan 0.000 0.423 134 L N 0.438 121.611 121.223 -0.083 0.000 2.131 134 L HA -0.114 4.229 4.340 0.004 0.000 0.210 134 L C 2.449 179.242 176.870 -0.128 0.000 1.092 134 L CA 0.756 55.544 54.840 -0.086 0.000 0.759 134 L CB -0.359 41.648 42.059 -0.086 0.000 0.903 134 L HN 0.252 nan 8.230 nan 0.000 0.435 135 A N -0.779 121.881 122.820 -0.267 0.000 1.935 135 A HA -0.060 4.263 4.320 0.004 0.000 0.214 135 A C 1.702 179.133 177.584 -0.255 0.000 1.178 135 A CA 1.067 52.873 52.037 -0.385 0.000 0.640 135 A CB -0.277 18.278 19.000 -0.742 0.000 0.825 135 A HN 0.343 nan 8.150 nan 0.000 0.447 136 F N -0.805 119.143 119.950 -0.004 0.000 2.717 136 F HA 0.429 4.958 4.527 0.003 0.000 0.297 136 F C 0.454 176.252 175.800 -0.003 0.000 1.113 136 F CA -0.504 57.495 58.000 -0.003 0.000 1.319 136 F CB -0.087 38.912 39.000 -0.003 0.000 1.097 136 F HN -0.076 nan 8.300 nan 0.000 0.595 137 L N 1.151 122.465 121.223 0.152 0.000 2.334 137 L HA 0.346 4.688 4.340 0.004 0.000 0.276 137 L C -0.310 176.590 176.870 0.049 0.000 1.014 137 L CA -1.204 53.691 54.840 0.091 0.000 0.815 137 L CB 1.288 43.390 42.059 0.072 0.000 1.268 137 L HN 0.001 nan 8.230 nan 0.000 0.428 138 D N 1.438 121.861 120.400 0.040 0.000 2.398 138 D HA 0.084 4.727 4.640 0.004 0.000 0.247 138 D C 0.961 177.270 176.300 0.016 0.000 1.227 138 D CA -0.610 53.404 54.000 0.024 0.000 0.980 138 D CB 0.900 41.713 40.800 0.021 0.000 1.106 138 D HN 0.154 nan 8.370 nan 0.000 0.493 139 V N 0.291 120.210 119.914 0.008 0.000 2.392 139 V HA -0.255 3.867 4.120 0.004 0.000 0.249 139 V C 2.401 178.497 176.094 0.003 0.000 1.059 139 V CA 2.344 64.645 62.300 0.003 0.000 1.051 139 V CB -1.014 30.808 31.823 -0.001 0.000 0.658 139 V HN 0.707 nan 8.190 nan 0.000 0.455 140 T N 0.441 114.998 114.554 0.004 0.000 2.746 140 T HA -0.127 4.225 4.350 0.004 0.000 0.267 140 T C 1.920 176.623 174.700 0.005 0.000 1.039 140 T CA 1.643 63.744 62.100 0.002 0.000 1.142 140 T CB -0.619 68.251 68.868 0.004 0.000 0.866 140 T HN 0.633 nan 8.240 nan 0.000 0.444 141 G N 1.376 110.183 108.800 0.011 0.000 2.408 141 G HA2 -0.181 3.781 3.960 0.004 0.000 0.217 141 G HA3 -0.181 3.781 3.960 0.004 0.000 0.217 141 G C 1.737 176.646 174.900 0.015 0.000 1.150 141 G CA 0.217 45.327 45.100 0.016 0.000 0.776 141 G HN 0.405 nan 8.290 nan 0.000 0.542 142 R N -0.104 120.404 120.500 0.013 0.000 2.075 142 R HA 0.079 4.421 4.340 0.004 0.000 0.232 142 R C 2.558 178.860 176.300 0.003 0.000 1.126 142 R CA 0.991 57.097 56.100 0.009 0.000 0.963 142 R CB -0.450 29.852 30.300 0.004 0.000 0.858 142 R HN 0.372 nan 8.270 nan 0.000 0.435 143 I N 0.853 121.423 120.570 -0.001 0.000 2.226 143 I HA -0.241 3.932 4.170 0.004 0.000 0.245 143 I C 2.667 178.779 176.117 -0.009 0.000 1.100 143 I CA 1.134 62.431 61.300 -0.006 0.000 1.374 143 I CB -0.451 37.543 38.000 -0.011 0.000 1.057 143 I HN 0.169 nan 8.210 nan 0.000 0.413 144 A N 0.160 122.976 122.820 -0.007 0.000 1.908 144 A HA -0.306 4.016 4.320 0.004 0.000 0.218 144 A C 2.329 179.910 177.584 -0.004 0.000 1.181 144 A CA 2.042 54.074 52.037 -0.009 0.000 0.627 144 A CB -0.748 18.250 19.000 -0.003 0.000 0.818 144 A HN 0.536 nan 8.150 nan 0.000 0.445 145 Q N -1.010 118.792 119.800 0.003 0.000 2.119 145 Q HA -0.136 4.207 4.340 0.004 0.000 0.201 145 Q C 1.963 177.968 176.000 0.008 0.000 0.972 145 Q CA 1.874 57.682 55.803 0.008 0.000 0.847 145 Q CB -0.241 28.506 28.738 0.015 0.000 0.903 145 Q HN 0.585 nan 8.270 nan 0.000 0.433 146 T N 1.594 116.152 114.554 0.007 0.000 2.777 146 T HA -0.087 4.265 4.350 0.004 0.000 0.266 146 T C 1.823 176.526 174.700 0.007 0.000 1.040 146 T CA 1.079 63.186 62.100 0.012 0.000 1.141 146 T CB -0.142 68.733 68.868 0.012 0.000 0.868 146 T HN 0.246 nan 8.240 nan 0.000 0.444 147 L N 0.344 121.562 121.223 -0.008 0.000 2.083 147 L HA -0.038 4.304 4.340 0.004 0.000 0.209 147 L C 2.459 179.317 176.870 -0.021 0.000 1.083 147 L CA 1.098 55.923 54.840 -0.024 0.000 0.752 147 L CB -0.566 41.465 42.059 -0.045 0.000 0.899 147 L HN 0.260 nan 8.230 nan 0.000 0.433 148 L N -0.301 120.915 121.223 -0.012 0.000 2.093 148 L HA -0.220 4.122 4.340 0.004 0.000 0.208 148 L C 2.525 179.397 176.870 0.002 0.000 1.085 148 L CA 1.233 56.070 54.840 -0.006 0.000 0.755 148 L CB -0.638 41.422 42.059 0.001 0.000 0.904 148 L HN 0.442 nan 8.230 nan 0.000 0.435 149 N N 0.724 119.429 118.700 0.009 0.000 2.120 149 N HA -0.179 4.564 4.740 0.004 0.000 0.188 149 N C 2.000 177.522 175.510 0.019 0.000 1.024 149 N CA 1.258 54.319 53.050 0.018 0.000 0.852 149 N CB 0.049 38.553 38.487 0.027 0.000 1.003 149 N HN 0.290 nan 8.380 nan 0.000 0.424 150 L N 0.914 122.146 121.223 0.016 0.000 2.056 150 L HA -0.078 4.265 4.340 0.004 0.000 0.207 150 L C 2.641 179.505 176.870 -0.009 0.000 1.078 150 L CA 1.141 55.985 54.840 0.007 0.000 0.749 150 L CB -0.489 41.571 42.059 0.002 0.000 0.901 150 L HN 0.173 nan 8.230 nan 0.000 0.433 151 A N -0.216 122.597 122.820 -0.013 0.000 2.125 151 A HA -0.173 4.150 4.320 0.004 0.000 0.219 151 A C 2.024 179.606 177.584 -0.003 0.000 1.156 151 A CA 1.406 53.434 52.037 -0.016 0.000 0.671 151 A CB -0.276 18.711 19.000 -0.022 0.000 0.794 151 A HN 0.382 nan 8.150 nan 0.000 0.459 152 K N -0.439 119.963 120.400 0.002 0.000 2.373 152 K HA 0.133 4.456 4.320 0.004 0.000 0.202 152 K C -0.049 176.555 176.600 0.006 0.000 1.025 152 K CA -0.212 56.079 56.287 0.007 0.000 1.115 152 K CB 0.358 32.865 32.500 0.011 0.000 0.858 152 K HN 0.396 nan 8.250 nan 0.000 0.525 153 Q N 0.846 120.647 119.800 0.001 0.000 2.317 153 Q HA 0.099 4.442 4.340 0.004 0.000 0.229 153 Q C -1.613 174.383 176.000 -0.007 0.000 0.984 153 Q CA -1.625 54.177 55.803 -0.002 0.000 0.911 153 Q CB 0.310 29.042 28.738 -0.011 0.000 1.217 153 Q HN -0.030 nan 8.270 nan 0.000 0.501 154 P HA -0.128 nan 4.420 nan 0.000 0.226 154 P C 0.353 177.643 177.300 -0.016 0.000 1.153 154 P CA 1.104 64.199 63.100 -0.009 0.000 0.777 154 P CB 0.303 31.999 31.700 -0.006 0.000 0.794 155 D N -0.337 120.045 120.400 -0.030 0.000 2.340 155 D HA 0.067 4.710 4.640 0.004 0.000 0.220 155 D C 0.660 176.940 176.300 -0.032 0.000 1.039 155 D CA -0.141 53.836 54.000 -0.038 0.000 0.866 155 D CB -0.302 40.459 40.800 -0.064 0.000 0.913 155 D HN 0.022 nan 8.370 nan 0.000 0.523 156 A N 0.638 123.443 122.820 -0.024 0.000 2.371 156 A HA 0.491 4.814 4.320 0.004 0.000 0.257 156 A C 0.298 177.881 177.584 -0.002 0.000 1.089 156 A CA -0.331 51.696 52.037 -0.016 0.000 0.794 156 A CB 0.393 19.385 19.000 -0.012 0.000 1.029 156 A HN 0.193 nan 8.150 nan 0.000 0.488 157 M N 1.146 120.751 119.600 0.007 0.000 2.367 157 M HA 0.280 4.762 4.480 0.004 0.000 0.339 157 M C 0.715 177.044 176.300 0.048 0.000 1.177 157 M CA -0.247 55.068 55.300 0.024 0.000 1.068 157 M CB 1.705 34.323 32.600 0.029 0.000 1.602 157 M HN 0.818 nan 8.290 nan 0.000 0.457 158 T N 1.073 115.657 114.554 0.051 0.000 2.813 158 T HA 0.144 4.497 4.350 0.004 0.000 0.297 158 T C -0.974 173.803 174.700 0.128 0.000 1.036 158 T CA 0.076 62.219 62.100 0.071 0.000 1.044 158 T CB 0.332 69.225 68.868 0.042 0.000 0.993 158 T HN 0.654 nan 8.240 nan 0.000 0.535 159 H N 3.064 122.146 119.070 0.021 0.000 3.085 159 H HA 0.284 4.845 4.556 0.009 0.000 0.356 159 H C -2.252 173.097 175.328 0.036 0.000 1.178 159 H CA -1.470 54.596 56.048 0.030 0.000 1.214 159 H CB 2.302 32.087 29.762 0.039 0.000 1.881 159 H HN 0.413 nan 8.280 nan 0.000 0.538 160 P HA -0.125 nan 4.420 nan 0.000 0.218 160 P C 0.400 177.782 177.300 0.136 0.000 1.146 160 P CA 1.270 64.333 63.100 -0.060 0.000 0.813 160 P CB 0.514 32.107 31.700 -0.178 0.000 0.778 161 D N -1.271 119.411 120.400 0.470 0.000 2.369 161 D HA 0.212 4.855 4.640 0.004 0.000 0.211 161 D C 1.430 177.896 176.300 0.277 0.000 1.077 161 D CA 0.747 54.937 54.000 0.317 0.000 0.842 161 D CB 1.291 42.274 40.800 0.306 0.000 0.947 161 D HN 0.273 nan 8.370 nan 0.000 0.509 162 G N 0.426 109.385 108.800 0.265 0.000 2.341 162 G HA2 0.078 4.040 3.960 0.004 0.000 0.059 162 G HA3 0.078 4.040 3.960 0.004 0.000 0.059 162 G C -1.184 173.788 174.900 0.121 0.000 0.897 162 G CA -0.538 44.652 45.100 0.149 0.000 1.142 162 G HN -0.032 nan 8.290 nan 0.000 0.433 163 M N 0.684 120.313 119.600 0.049 0.000 2.550 163 M HA 0.591 5.074 4.480 0.004 0.000 0.292 163 M C -0.895 175.386 176.300 -0.031 0.000 1.221 163 M CA -0.516 54.805 55.300 0.035 0.000 0.873 163 M CB 1.764 34.375 32.600 0.017 0.000 1.727 163 M HN 0.654 nan 8.290 nan 0.000 0.459 164 Q N 2.648 122.447 119.800 -0.001 0.000 2.337 164 Q HA 0.846 5.188 4.340 0.004 0.000 0.266 164 Q C -1.515 174.466 176.000 -0.033 0.000 1.023 164 Q CA -0.581 55.199 55.803 -0.038 0.000 0.829 164 Q CB 2.459 31.213 28.738 0.027 0.000 1.306 164 Q HN 0.788 nan 8.270 nan 0.000 0.449 165 I N -0.950 119.587 120.570 -0.056 0.000 3.042 165 I HA 0.634 4.807 4.170 0.004 0.000 0.310 165 I C -1.460 174.627 176.117 -0.050 0.000 1.117 165 I CA -1.192 60.079 61.300 -0.049 0.000 1.003 165 I CB 2.488 40.455 38.000 -0.054 0.000 1.228 165 I HN 0.390 nan 8.210 nan 0.000 0.443 166 K N 4.410 124.782 120.400 -0.046 0.000 2.502 166 K HA 0.758 5.080 4.320 0.004 0.000 0.254 166 K C -1.327 175.247 176.600 -0.043 0.000 0.947 166 K CA -0.465 55.798 56.287 -0.040 0.000 0.834 166 K CB 2.479 34.960 32.500 -0.031 0.000 1.112 166 K HN 0.662 nan 8.250 nan 0.000 0.427 167 I N 1.057 121.605 120.570 -0.036 0.000 2.882 167 I HA 0.242 4.414 4.170 0.004 0.000 0.298 167 I C -0.861 175.245 176.117 -0.018 0.000 1.462 167 I CA -0.465 60.819 61.300 -0.026 0.000 1.000 167 I CB 2.422 40.409 38.000 -0.021 0.000 1.340 167 I HN 0.697 nan 8.210 nan 0.000 0.462 168 T N 1.977 116.525 114.554 -0.010 0.000 2.918 168 T HA 0.450 4.802 4.350 0.004 0.000 0.283 168 T C 0.941 175.637 174.700 -0.007 0.000 1.001 168 T CA -0.475 61.620 62.100 -0.008 0.000 1.041 168 T CB 1.612 70.477 68.868 -0.006 0.000 1.028 168 T HN 0.729 nan 8.240 nan 0.000 0.511 169 R N 0.269 120.764 120.500 -0.009 0.000 2.120 169 R HA -0.078 4.264 4.340 0.004 0.000 0.234 169 R C 2.811 179.106 176.300 -0.007 0.000 1.123 169 R CA 1.589 57.683 56.100 -0.010 0.000 0.975 169 R CB -0.300 29.994 30.300 -0.010 0.000 0.866 169 R HN 0.727 nan 8.270 nan 0.000 0.446 170 Q N 0.168 119.964 119.800 -0.007 0.000 2.050 170 Q HA -0.215 4.128 4.340 0.004 0.000 0.202 170 Q C 1.976 177.974 176.000 -0.004 0.000 0.980 170 Q CA 1.473 57.271 55.803 -0.008 0.000 0.840 170 Q CB -0.054 28.677 28.738 -0.011 0.000 0.898 170 Q HN 0.414 nan 8.270 nan 0.000 0.424 171 E N 0.705 120.909 120.200 0.006 0.000 2.106 171 E HA -0.165 4.187 4.350 0.004 0.000 0.192 171 E C 1.917 178.532 176.600 0.025 0.000 0.984 171 E CA 0.591 57.005 56.400 0.024 0.000 0.806 171 E CB 0.018 29.747 29.700 0.047 0.000 0.750 171 E HN 0.315 nan 8.360 nan 0.000 0.458 172 I N 0.355 120.935 120.570 0.016 0.000 2.226 172 I HA -0.205 3.967 4.170 0.004 0.000 0.245 172 I C 2.452 178.570 176.117 0.000 0.000 1.100 172 I CA 1.197 62.504 61.300 0.011 0.000 1.374 172 I CB -0.440 37.559 38.000 -0.000 0.000 1.057 172 I HN 0.233 nan 8.210 nan 0.000 0.413 173 G N -0.082 108.715 108.800 -0.005 0.000 2.432 173 G HA2 -0.234 3.728 3.960 0.004 0.000 0.219 173 G HA3 -0.234 3.728 3.960 0.004 0.000 0.219 173 G C 1.536 176.426 174.900 -0.016 0.000 1.135 173 G CA 0.345 45.438 45.100 -0.011 0.000 0.767 173 G HN 0.438 nan 8.290 nan 0.000 0.550 174 Q N -0.482 119.308 119.800 -0.016 0.000 2.297 174 Q HA 0.153 4.496 4.340 0.004 0.000 0.204 174 Q C 2.354 178.331 176.000 -0.038 0.000 0.962 174 Q CA 0.423 56.209 55.803 -0.028 0.000 0.879 174 Q CB 0.026 28.748 28.738 -0.028 0.000 0.947 174 Q HN 0.540 nan 8.270 nan 0.000 0.462 175 I N -0.089 120.463 120.570 -0.029 0.000 2.429 175 I HA -0.137 4.035 4.170 0.004 0.000 0.247 175 I C 2.147 178.243 176.117 -0.034 0.000 1.099 175 I CA 0.665 61.940 61.300 -0.042 0.000 1.422 175 I CB -0.048 37.943 38.000 -0.015 0.000 1.112 175 I HN 0.075 nan 8.210 nan 0.000 0.430 176 V N -0.993 118.908 119.914 -0.021 0.000 3.306 176 V HA 0.348 4.471 4.120 0.004 0.000 0.264 176 V C 1.225 177.307 176.094 -0.021 0.000 1.149 176 V CA 0.508 62.797 62.300 -0.018 0.000 1.143 176 V CB -0.818 30.998 31.823 -0.011 0.000 0.767 176 V HN 0.585 nan 8.190 nan 0.000 0.476 177 G N 0.479 109.265 108.800 -0.023 0.000 2.370 177 G HA2 -0.169 3.793 3.960 0.004 0.000 0.268 177 G HA3 -0.169 3.793 3.960 0.004 0.000 0.268 177 G C -0.060 174.829 174.900 -0.018 0.000 1.122 177 G CA 0.336 45.422 45.100 -0.023 0.000 0.963 177 G HN 1.884 nan 8.290 nan 0.000 0.500 178 C N -1.417 117.873 119.300 -0.016 0.000 3.332 178 C HA 0.953 5.415 4.460 0.004 0.000 0.329 178 C C 0.812 175.795 174.990 -0.013 0.000 1.434 178 C CA -0.069 58.941 59.018 -0.013 0.000 1.314 178 C CB 1.406 29.140 27.740 -0.010 0.000 1.664 178 C HN 1.889 nan 8.230 nan 0.000 0.457 179 S N 0.626 116.319 115.700 -0.011 0.000 2.593 179 S HA 0.303 4.775 4.470 0.004 0.000 0.269 179 S C 1.163 175.756 174.600 -0.011 0.000 1.334 179 S CA 0.061 58.254 58.200 -0.012 0.000 1.015 179 S CB 0.576 63.770 63.200 -0.010 0.000 0.912 179 S HN 1.173 nan 8.310 nan 0.000 0.541 180 R N 0.757 121.250 120.500 -0.011 0.000 2.152 180 R HA -0.085 4.258 4.340 0.004 0.000 0.232 180 R C 1.147 177.441 176.300 -0.009 0.000 1.117 180 R CA 1.539 57.633 56.100 -0.010 0.000 0.981 180 R CB -0.554 29.739 30.300 -0.011 0.000 0.870 180 R HN 0.667 nan 8.270 nan 0.000 0.451 181 E N 0.877 121.073 120.200 -0.008 0.000 2.072 181 E HA -0.068 4.285 4.350 0.004 0.000 0.191 181 E C 1.930 178.527 176.600 -0.006 0.000 0.985 181 E CA 1.949 58.345 56.400 -0.006 0.000 0.801 181 E CB -0.218 29.478 29.700 -0.006 0.000 0.750 181 E HN 0.291 nan 8.360 nan 0.000 0.452 182 T N 0.310 114.860 114.554 -0.006 0.000 2.746 182 T HA -0.130 4.223 4.350 0.004 0.000 0.267 182 T C 1.982 176.677 174.700 -0.007 0.000 1.039 182 T CA 1.219 63.316 62.100 -0.006 0.000 1.142 182 T CB -0.290 68.574 68.868 -0.006 0.000 0.866 182 T HN -0.039 nan 8.240 nan 0.000 0.444 183 V N 1.473 121.382 119.914 -0.009 0.000 2.287 183 V HA -0.148 3.975 4.120 0.004 0.000 0.248 183 V C 2.890 178.977 176.094 -0.012 0.000 1.053 183 V CA 2.069 64.362 62.300 -0.011 0.000 1.027 183 V CB -1.437 30.379 31.823 -0.011 0.000 0.646 183 V HN 0.594 nan 8.190 nan 0.000 0.447 184 G N -0.478 108.316 108.800 -0.009 0.000 2.440 184 G HA2 -0.327 3.636 3.960 0.004 0.000 0.218 184 G HA3 -0.327 3.636 3.960 0.004 0.000 0.218 184 G C 1.734 176.630 174.900 -0.006 0.000 1.154 184 G CA 1.049 46.144 45.100 -0.008 0.000 0.767 184 G HN 0.462 nan 8.290 nan 0.000 0.552 185 R N -0.081 120.416 120.500 -0.005 0.000 2.115 185 R HA 0.133 4.475 4.340 0.004 0.000 0.226 185 R C 2.426 178.723 176.300 -0.005 0.000 1.100 185 R CA 0.804 56.902 56.100 -0.003 0.000 0.980 185 R CB -0.235 30.064 30.300 -0.002 0.000 0.875 185 R HN 0.433 nan 8.270 nan 0.000 0.445 186 I N 0.552 121.117 120.570 -0.008 0.000 2.406 186 I HA -0.217 3.956 4.170 0.004 0.000 0.249 186 I C 2.024 178.132 176.117 -0.016 0.000 1.122 186 I CA 0.699 61.993 61.300 -0.010 0.000 1.431 186 I CB -0.056 37.938 38.000 -0.010 0.000 1.087 186 I HN 0.204 nan 8.210 nan 0.000 0.424 187 L N 0.594 121.804 121.223 -0.022 0.000 2.083 187 L HA -0.228 4.114 4.340 0.004 0.000 0.209 187 L C 2.552 179.405 176.870 -0.029 0.000 1.083 187 L CA 1.223 56.043 54.840 -0.035 0.000 0.752 187 L CB -0.528 41.508 42.059 -0.039 0.000 0.899 187 L HN 0.178 nan 8.230 nan 0.000 0.433 188 K N 0.397 120.788 120.400 -0.014 0.000 2.097 188 K HA -0.103 4.220 4.320 0.004 0.000 0.205 188 K C 2.041 178.640 176.600 -0.001 0.000 1.050 188 K CA 1.454 57.739 56.287 -0.003 0.000 0.938 188 K CB -0.097 32.406 32.500 0.005 0.000 0.718 188 K HN 0.139 nan 8.250 nan 0.000 0.442 189 M N -0.174 119.424 119.600 -0.003 0.000 2.132 189 M HA -0.099 4.383 4.480 0.004 0.000 0.263 189 M C 1.914 178.213 176.300 -0.001 0.000 1.065 189 M CA 1.353 56.654 55.300 0.001 0.000 1.122 189 M CB -0.245 32.355 32.600 0.001 0.000 1.365 189 M HN 0.079 nan 8.290 nan 0.000 0.411 190 L N -0.298 120.917 121.223 -0.012 0.000 2.083 190 L HA -0.216 4.127 4.340 0.004 0.000 0.209 190 L C 2.423 179.283 176.870 -0.017 0.000 1.083 190 L CA 1.370 56.199 54.840 -0.019 0.000 0.752 190 L CB -0.637 41.397 42.059 -0.042 0.000 0.899 190 L HN 0.388 nan 8.230 nan 0.000 0.433 191 E N 0.133 120.319 120.200 -0.024 0.000 2.106 191 E HA -0.220 4.132 4.350 0.004 0.000 0.192 191 E C 1.575 178.196 176.600 0.034 0.000 0.984 191 E CA 1.131 57.526 56.400 -0.009 0.000 0.806 191 E CB 0.193 29.884 29.700 -0.015 0.000 0.750 191 E HN 0.396 nan 8.360 nan 0.000 0.458 192 D N 0.563 120.979 120.400 0.027 0.000 2.178 192 D HA -0.143 4.500 4.640 0.004 0.000 0.201 192 D C 1.277 177.600 176.300 0.038 0.000 0.980 192 D CA 0.948 54.967 54.000 0.033 0.000 0.842 192 D CB -0.104 40.710 40.800 0.023 0.000 0.948 192 D HN 0.303 nan 8.370 nan 0.000 0.472 193 Q N 0.296 120.116 119.800 0.035 0.000 2.373 193 Q HA 0.065 4.407 4.340 0.004 0.000 0.206 193 Q C -0.242 175.797 176.000 0.065 0.000 0.942 193 Q CA -0.218 55.608 55.803 0.039 0.000 0.953 193 Q CB 0.055 28.810 28.738 0.028 0.000 1.022 193 Q HN 0.160 nan 8.270 nan 0.000 0.502 194 N N 0.475 119.230 118.700 0.091 0.000 2.714 194 N HA -0.212 4.531 4.740 0.004 0.000 0.252 194 N C 0.012 175.681 175.510 0.264 0.000 1.014 194 N CA 0.565 53.721 53.050 0.176 0.000 0.735 194 N CB -0.781 37.778 38.487 0.120 0.000 0.924 194 N HN 0.406 nan 8.380 nan 0.000 0.540 195 L N -0.647 120.672 121.223 0.160 0.000 2.575 195 L HA 0.341 4.684 4.340 0.004 0.000 0.228 195 L C 1.224 178.021 176.870 -0.121 0.000 1.075 195 L CA 0.509 55.423 54.840 0.123 0.000 0.867 195 L CB 0.195 42.273 42.059 0.031 0.000 1.097 195 L HN 0.311 nan 8.230 nan 0.000 0.485 196 I N -4.237 116.127 120.570 -0.343 0.000 3.263 196 I HA 0.572 4.745 4.170 0.004 0.000 0.314 196 I C -1.116 174.625 176.117 -0.626 0.000 1.269 196 I CA -0.662 60.180 61.300 -0.764 0.000 0.942 196 I CB 2.406 40.166 38.000 -0.401 0.000 1.305 196 I HN -0.157 nan 8.210 nan 0.000 0.474 197 S N 1.700 117.022 115.700 -0.630 0.000 2.614 197 S HA 0.926 5.399 4.470 0.004 0.000 0.288 197 S C -0.820 173.504 174.600 -0.461 0.000 1.137 197 S CA -0.353 57.611 58.200 -0.395 0.000 0.992 197 S CB 1.622 64.665 63.200 -0.262 0.000 1.026 197 S HN 1.387 nan 8.310 nan 0.000 0.486 198 A N 2.931 125.487 122.820 -0.440 0.000 2.381 198 A HA 0.761 5.083 4.320 0.004 0.000 0.299 198 A C -1.365 176.076 177.584 -0.238 0.000 1.049 198 A CA -0.710 51.120 52.037 -0.345 0.000 0.715 198 A CB 0.912 19.814 19.000 -0.163 0.000 1.222 198 A HN 0.892 nan 8.150 nan 0.000 0.428 199 H N 1.479 120.531 119.070 -0.029 0.000 3.078 199 H HA 0.592 5.152 4.556 0.007 0.000 0.319 199 H C 0.854 176.173 175.328 -0.014 0.000 0.995 199 H CA -0.071 55.968 56.048 -0.014 0.000 1.417 199 H CB 1.020 30.780 29.762 -0.002 0.000 1.598 199 H HN 1.672 nan 8.280 nan 0.000 0.515 200 G N 2.822 111.680 108.800 0.096 0.000 2.527 200 G HA2 -0.349 3.613 3.960 0.004 0.000 0.268 200 G HA3 -0.349 3.613 3.960 0.004 0.000 0.268 200 G C 0.900 175.810 174.900 0.017 0.000 1.175 200 G CA 0.268 45.396 45.100 0.046 0.000 0.962 200 G HN 0.530 nan 8.290 nan 0.000 0.560 201 K N 0.557 120.961 120.400 0.007 0.000 2.459 201 K HA 0.157 4.480 4.320 0.004 0.000 0.193 201 K C 0.729 177.315 176.600 -0.023 0.000 1.030 201 K CA 0.872 57.153 56.287 -0.010 0.000 1.026 201 K CB 0.059 32.554 32.500 -0.009 0.000 0.809 201 K HN 0.374 nan 8.250 nan 0.000 0.504 202 T N 1.987 116.530 114.554 -0.019 0.000 2.729 202 T HA 0.345 4.698 4.350 0.004 0.000 0.296 202 T C -0.026 174.613 174.700 -0.102 0.000 0.928 202 T CA -0.088 61.987 62.100 -0.042 0.000 1.045 202 T CB 0.607 69.469 68.868 -0.010 0.000 0.902 202 T HN 0.007 nan 8.240 nan 0.000 0.500 203 I N 3.335 123.832 120.570 -0.122 0.000 2.465 203 I HA 0.421 4.593 4.170 0.004 0.000 0.291 203 I C -0.507 175.475 176.117 -0.225 0.000 1.014 203 I CA -1.161 60.029 61.300 -0.183 0.000 1.093 203 I CB 2.110 40.022 38.000 -0.146 0.000 1.267 203 I HN 0.247 nan 8.210 nan 0.000 0.431 204 V N 6.873 126.584 119.914 -0.338 0.000 2.370 204 V HA 0.316 4.438 4.120 0.004 0.000 0.283 204 V C 0.025 175.828 176.094 -0.484 0.000 1.023 204 V CA -0.723 61.324 62.300 -0.423 0.000 0.857 204 V CB 1.772 33.245 31.823 -0.584 0.000 0.985 204 V HN 0.389 nan 8.190 nan 0.000 0.443 205 V N 6.057 125.783 119.914 -0.313 0.000 2.364 205 V HA 0.365 4.487 4.120 0.004 0.000 0.272 205 V C -0.280 175.745 176.094 -0.115 0.000 1.036 205 V CA -0.622 61.531 62.300 -0.245 0.000 0.880 205 V CB 0.531 32.282 31.823 -0.121 0.000 0.991 205 V HN 0.659 nan 8.190 nan 0.000 0.460 206 Y N 1.685 121.943 120.300 -0.070 0.000 2.295 206 Y HA 0.485 5.044 4.550 0.016 0.000 0.331 206 Y C 1.577 177.465 175.900 -0.019 0.000 1.311 206 Y CA -0.322 57.753 58.100 -0.042 0.000 1.430 206 Y CB 0.196 38.637 38.460 -0.032 0.000 1.339 206 Y HN 0.836 nan 8.280 nan 0.000 0.552 207 G N 0.471 109.379 108.800 0.180 0.000 2.421 207 G HA2 -0.325 3.637 3.960 0.004 0.000 0.300 207 G HA3 -0.325 3.637 3.960 0.004 0.000 0.300 207 G C 0.836 175.776 174.900 0.066 0.000 0.974 207 G CA 1.046 46.200 45.100 0.091 0.000 1.062 207 G HN 0.852 nan 8.290 nan 0.000 0.514 208 T N -1.714 112.878 114.554 0.063 0.000 3.086 208 T HA 0.350 4.702 4.350 0.004 0.000 0.250 208 T C 1.112 175.834 174.700 0.036 0.000 1.074 208 T CA 1.042 63.166 62.100 0.040 0.000 0.988 208 T CB -0.032 68.855 68.868 0.032 0.000 0.988 208 T HN 0.765 nan 8.240 nan 0.000 0.530 209 R N 0.000 120.525 120.500 0.041 0.000 2.786 209 R HA 0.000 4.343 4.340 0.004 0.000 0.208 209 R CA 0.000 56.120 56.100 0.033 0.000 0.921 209 R CB 0.000 30.323 30.300 0.038 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535