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 3bo7_1_B DATA FIRST_RESID 5 DATA SEQUENCE KKGYLRIVTT QGSLNIELHA DMAPRACDSF LRLCAVKYFD DTIFHRCIRN DATA SEQUENCE FMIQGGRAEL RQPXXXXXXQ QSPRSISGFP GGAPFEDEFD NRLVHQGIGV DATA SEQUENCE LSMANDGKHS NLSEFFITFK SCEHLNNKHT IFGRVVGGLD VLRQWEKLET DATA SEQUENCE DKKDKPLKPP KVEEIIVFKN PFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.547 176.600 -0.088 0.000 0.988 5 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 5 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 6 K N 1.025 121.364 120.400 -0.101 0.000 2.267 6 K HA 0.702 5.022 4.320 -0.000 0.000 0.246 6 K C 0.006 176.404 176.600 -0.337 0.000 0.954 6 K CA -0.779 55.349 56.287 -0.266 0.000 0.824 6 K CB 2.287 34.557 32.500 -0.382 0.000 1.167 6 K HN 0.835 nan 8.250 nan 0.000 0.431 7 G N 0.699 109.249 108.800 -0.418 0.000 2.451 7 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 7 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 7 G C -1.296 173.229 174.900 -0.625 0.000 1.166 7 G CA -0.202 44.715 45.100 -0.306 0.000 0.884 7 G HN 0.351 nan 8.290 nan 0.000 0.514 8 Y N -0.186 120.147 120.300 0.055 0.000 2.421 8 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 8 Y C -0.079 175.868 175.900 0.079 0.000 0.996 8 Y CA -0.843 57.264 58.100 0.010 0.000 1.046 8 Y CB 2.343 40.752 38.460 -0.085 0.000 1.226 8 Y HN 0.674 nan 8.280 nan 0.000 0.445 9 L N 0.138 121.453 121.223 0.154 0.000 2.568 9 L HA 0.775 5.115 4.340 -0.000 0.000 0.257 9 L C -1.307 175.618 176.870 0.091 0.000 1.024 9 L CA -1.381 53.545 54.840 0.142 0.000 0.854 9 L CB 2.371 44.517 42.059 0.145 0.000 1.460 9 L HN 0.577 nan 8.230 nan 0.000 0.409 10 R N 1.212 121.775 120.500 0.104 0.000 2.451 10 R HA 0.724 5.064 4.340 -0.000 0.000 0.307 10 R C -1.523 174.842 176.300 0.109 0.000 0.965 10 R CA -0.589 55.559 56.100 0.081 0.000 0.865 10 R CB 1.255 31.599 30.300 0.074 0.000 1.174 10 R HN 0.846 nan 8.270 nan 0.000 0.455 11 I N 5.063 125.700 120.570 0.113 0.000 2.337 11 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 11 I C -0.236 175.992 176.117 0.185 0.000 1.046 11 I CA -0.678 60.728 61.300 0.176 0.000 1.324 11 I CB 1.586 39.728 38.000 0.236 0.000 1.409 11 I HN 0.220 nan 8.210 nan 0.000 0.494 12 V N 5.663 125.687 119.914 0.184 0.000 2.350 12 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 12 V C 0.481 176.701 176.094 0.210 0.000 1.028 12 V CA -0.424 61.978 62.300 0.170 0.000 0.860 12 V CB 1.203 33.103 31.823 0.128 0.000 0.990 12 V HN 0.869 nan 8.190 nan 0.000 0.453 13 T N 0.352 115.054 114.554 0.245 0.000 2.927 13 T HA 0.285 4.635 4.350 -0.000 0.000 0.286 13 T C 1.310 176.123 174.700 0.189 0.000 1.040 13 T CA 0.211 62.464 62.100 0.254 0.000 1.010 13 T CB 1.696 70.773 68.868 0.349 0.000 1.177 13 T HN 0.712 nan 8.240 nan 0.000 0.546 14 T N -1.154 113.489 114.554 0.148 0.000 3.025 14 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 14 T C 0.906 175.681 174.700 0.125 0.000 1.126 14 T CA 0.941 63.107 62.100 0.109 0.000 1.105 14 T CB -0.415 68.497 68.868 0.074 0.000 0.884 14 T HN 0.732 nan 8.240 nan 0.000 0.522 15 Q N 0.733 120.649 119.800 0.193 0.000 2.333 15 Q HA 0.522 4.862 4.340 -0.000 0.000 0.365 15 Q C 0.221 176.458 176.000 0.395 0.000 0.882 15 Q CA -0.361 55.604 55.803 0.269 0.000 1.124 15 Q CB 1.102 29.994 28.738 0.256 0.000 1.345 15 Q HN 0.650 nan 8.270 nan 0.000 0.409 16 G N 0.197 109.145 108.800 0.247 0.000 2.612 16 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 16 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 16 G C -0.717 174.276 174.900 0.154 0.000 1.274 16 G CA -0.888 44.303 45.100 0.151 0.000 0.849 16 G HN 0.132 nan 8.290 nan 0.000 0.595 17 S N -0.786 114.945 115.700 0.051 0.000 2.621 17 S HA 0.870 5.340 4.470 -0.000 0.000 0.302 17 S C -0.071 174.503 174.600 -0.044 0.000 1.093 17 S CA -0.715 57.514 58.200 0.049 0.000 1.017 17 S CB 1.497 64.727 63.200 0.050 0.000 1.077 17 S HN 0.761 nan 8.310 nan 0.000 0.517 18 L N 2.226 123.436 121.223 -0.022 0.000 2.410 18 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 18 L C -0.851 175.994 176.870 -0.043 0.000 0.983 18 L CA -1.012 53.779 54.840 -0.080 0.000 0.822 18 L CB 1.542 43.532 42.059 -0.115 0.000 1.285 18 L HN 0.430 nan 8.230 nan 0.000 0.409 19 N N 3.452 122.114 118.700 -0.062 0.000 2.444 19 N HA 0.463 5.203 4.740 -0.000 0.000 0.271 19 N C -0.775 174.695 175.510 -0.067 0.000 1.069 19 N CA -0.287 52.736 53.050 -0.044 0.000 0.965 19 N CB 1.605 40.061 38.487 -0.051 0.000 1.092 19 N HN 0.332 nan 8.380 nan 0.000 0.476 20 I N 0.933 121.462 120.570 -0.067 0.000 2.404 20 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 20 I C 0.587 176.608 176.117 -0.160 0.000 0.992 20 I CA -0.680 60.521 61.300 -0.165 0.000 1.149 20 I CB 1.519 39.364 38.000 -0.258 0.000 1.315 20 I HN 0.447 nan 8.210 nan 0.000 0.446 21 E N 6.760 126.804 120.200 -0.261 0.000 2.134 21 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 21 E C -1.416 174.804 176.600 -0.634 0.000 0.959 21 E CA -0.582 55.538 56.400 -0.468 0.000 0.783 21 E CB 1.141 30.672 29.700 -0.281 0.000 1.095 21 E HN 0.479 nan 8.360 nan 0.000 0.399 22 L N 5.171 126.024 121.223 -0.617 0.000 2.264 22 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 22 L C 0.107 176.742 176.870 -0.392 0.000 1.044 22 L CA -0.889 53.670 54.840 -0.468 0.000 0.807 22 L CB 0.919 42.840 42.059 -0.230 0.000 1.192 22 L HN 0.554 nan 8.230 nan 0.000 0.425 23 H N 4.169 123.171 119.070 -0.114 0.000 3.460 23 H HA 0.074 4.629 4.556 -0.000 0.000 0.238 23 H C 1.051 176.385 175.328 0.009 0.000 1.752 23 H CA 0.116 56.128 56.048 -0.059 0.000 1.503 23 H CB 0.141 29.885 29.762 -0.031 0.000 1.830 23 H HN 0.791 nan 8.280 nan 0.000 0.614 24 A N 2.283 125.124 122.820 0.035 0.000 2.067 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.034 179.659 177.584 0.068 0.000 1.158 24 A CA 1.236 53.301 52.037 0.048 0.000 0.661 24 A CB 0.038 18.895 19.000 -0.238 0.000 0.801 24 A HN 0.557 nan 8.150 nan 0.000 0.452 25 D N -0.671 119.754 120.400 0.041 0.000 2.183 25 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 25 D C 1.660 178.002 176.300 0.070 0.000 0.969 25 D CA 1.324 55.350 54.000 0.044 0.000 0.842 25 D CB -0.377 40.438 40.800 0.024 0.000 0.957 25 D HN 0.500 nan 8.370 nan 0.000 0.484 26 M N -0.638 119.019 119.600 0.094 0.000 2.571 26 M HA 0.318 4.798 4.480 -0.000 0.000 0.259 26 M C 0.546 176.911 176.300 0.109 0.000 1.205 26 M CA 0.365 55.712 55.300 0.077 0.000 1.138 26 M CB 1.148 33.760 32.600 0.020 0.000 1.329 26 M HN 0.067 nan 8.290 nan 0.000 0.503 27 A N 0.848 123.766 122.820 0.162 0.000 3.253 27 A HA 0.394 4.714 4.320 -0.000 0.000 0.290 27 A C -2.063 175.630 177.584 0.181 0.000 0.950 27 A CA -1.062 51.080 52.037 0.174 0.000 0.986 27 A CB -0.242 18.907 19.000 0.248 0.000 1.104 27 A HN 0.053 nan 8.150 nan 0.000 0.481 28 P HA -0.206 nan 4.420 nan 0.000 0.215 28 P C 1.265 178.610 177.300 0.075 0.000 1.153 28 P CA 1.151 64.415 63.100 0.274 0.000 0.853 28 P CB 0.194 32.050 31.700 0.259 0.000 0.788 29 R N -0.000 120.489 120.500 -0.019 0.000 2.075 29 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 29 R C 2.488 178.573 176.300 -0.359 0.000 1.126 29 R CA 1.472 57.499 56.100 -0.122 0.000 0.963 29 R CB -1.718 28.509 30.300 -0.121 0.000 0.858 29 R HN 0.172 nan 8.270 nan 0.000 0.435 30 A N 0.902 123.586 122.820 -0.226 0.000 1.902 30 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 30 A C 2.638 180.001 177.584 -0.369 0.000 1.181 30 A CA 1.675 53.522 52.037 -0.316 0.000 0.623 30 A CB -0.888 17.986 19.000 -0.210 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 C N -0.897 118.361 119.300 -0.070 0.000 2.453 31 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 31 C C 2.517 177.566 174.990 0.098 0.000 1.262 31 C CA 1.109 60.220 59.018 0.155 0.000 1.718 31 C CB -1.147 26.802 27.740 0.347 0.000 2.031 31 C HN 0.723 nan 8.230 nan 0.000 0.480 32 D N 0.682 120.976 120.400 -0.177 0.000 2.092 32 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 32 D C 2.338 178.332 176.300 -0.510 0.000 0.994 32 D CA 1.947 55.636 54.000 -0.518 0.000 0.828 32 D CB -0.405 39.887 40.800 -0.847 0.000 0.963 32 D HN 0.389 nan 8.370 nan 0.000 0.450 33 S N -1.311 113.895 115.700 -0.823 0.000 2.368 33 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 33 S C 2.074 176.428 174.600 -0.410 0.000 1.044 33 S CA 1.508 59.106 58.200 -1.003 0.000 1.062 33 S CB -0.925 61.564 63.200 -1.185 0.000 0.931 33 S HN 0.383 nan 8.310 nan 0.000 0.440 34 F N 1.651 121.423 119.950 -0.297 0.000 2.095 34 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 34 F C 2.005 177.826 175.800 0.035 0.000 1.104 34 F CA 1.725 59.709 58.000 -0.027 0.000 1.232 34 F CB -0.339 38.677 39.000 0.028 0.000 0.987 34 F HN 0.211 nan 8.300 nan 0.000 0.475 35 L N -0.252 121.084 121.223 0.188 0.000 2.046 35 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 35 L C 2.591 179.452 176.870 -0.015 0.000 1.077 35 L CA 1.423 56.341 54.840 0.129 0.000 0.747 35 L CB -0.631 41.538 42.059 0.183 0.000 0.896 35 L HN 0.051 nan 8.230 nan 0.000 0.432 36 R N -0.175 120.241 120.500 -0.140 0.000 2.096 36 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 36 R C 2.258 178.439 176.300 -0.198 0.000 1.127 36 R CA 1.097 57.087 56.100 -0.184 0.000 0.968 36 R CB -0.299 29.822 30.300 -0.299 0.000 0.861 36 R HN 0.358 nan 8.270 nan 0.000 0.440 37 L N -0.427 120.629 121.223 -0.278 0.000 2.156 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 37 L C 2.473 179.242 176.870 -0.169 0.000 1.095 37 L CA 0.713 55.329 54.840 -0.372 0.000 0.770 37 L CB -0.324 41.295 42.059 -0.735 0.000 0.914 37 L HN 0.303 nan 8.230 nan 0.000 0.439 38 C N -0.125 119.144 119.300 -0.051 0.000 2.425 38 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 38 C C 3.100 178.118 174.990 0.046 0.000 1.280 38 C CA 0.703 59.764 59.018 0.071 0.000 1.744 38 C CB -0.985 26.819 27.740 0.106 0.000 1.989 38 C HN 0.607 nan 8.230 nan 0.000 0.491 39 A N 0.608 123.433 122.820 0.009 0.000 2.024 39 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 39 A C 1.901 179.486 177.584 0.003 0.000 1.164 39 A CA 2.155 54.197 52.037 0.008 0.000 0.643 39 A CB -0.494 18.500 19.000 -0.009 0.000 0.806 39 A HN 0.795 nan 8.150 nan 0.000 0.451 40 V N -5.332 114.576 119.914 -0.010 0.000 3.319 40 V HA 0.345 4.465 4.120 -0.000 0.000 0.317 40 V C 0.503 176.607 176.094 0.017 0.000 1.411 40 V CA 0.308 62.606 62.300 -0.003 0.000 1.112 40 V CB -0.810 31.001 31.823 -0.020 0.000 1.031 40 V HN 0.482 nan 8.190 nan 0.000 0.448 41 K N -1.098 119.323 120.400 0.036 0.000 3.281 41 K HA -0.337 3.983 4.320 -0.000 0.000 0.295 41 K C 0.770 177.392 176.600 0.036 0.000 1.233 41 K CA 1.261 57.580 56.287 0.053 0.000 0.866 41 K CB -2.452 30.069 32.500 0.036 0.000 1.265 41 K HN 0.735 nan 8.250 nan 0.000 0.482 42 Y N 0.157 120.352 120.300 -0.174 0.000 2.241 42 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 42 Y C 1.614 177.307 175.900 -0.345 0.000 1.166 42 Y CA 2.008 59.913 58.100 -0.325 0.000 1.203 42 Y CB -0.092 38.046 38.460 -0.537 0.000 0.977 42 Y HN 0.178 nan 8.280 nan 0.000 0.529 43 F N 0.178 120.179 119.950 0.084 0.000 2.743 43 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 43 F C 0.593 176.394 175.800 0.002 0.000 1.131 43 F CA -0.034 57.988 58.000 0.038 0.000 1.426 43 F CB -0.522 38.540 39.000 0.102 0.000 1.116 43 F HN -0.134 nan 8.300 nan 0.000 0.583 44 D N 1.389 121.871 120.400 0.138 0.000 2.531 44 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 44 D C 0.569 176.890 176.300 0.035 0.000 1.144 44 D CA 0.944 54.998 54.000 0.091 0.000 0.869 44 D CB 0.114 40.948 40.800 0.057 0.000 1.160 44 D HN 0.149 nan 8.370 nan 0.000 0.484 45 D N -0.589 119.844 120.400 0.054 0.000 3.028 45 D HA -0.167 4.473 4.640 -0.000 0.000 0.207 45 D C 0.179 176.482 176.300 0.005 0.000 1.100 45 D CA 1.307 55.321 54.000 0.024 0.000 0.995 45 D CB -1.809 38.988 40.800 -0.005 0.000 1.108 45 D HN 0.575 nan 8.370 nan 0.000 0.421 46 T N -0.788 113.780 114.554 0.022 0.000 2.899 46 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 46 T C 0.968 175.665 174.700 -0.005 0.000 1.033 46 T CA -0.725 61.375 62.100 0.000 0.000 1.084 46 T CB 1.808 70.709 68.868 0.055 0.000 0.979 46 T HN 0.373 nan 8.240 nan 0.000 0.532 47 I N -2.216 118.326 120.570 -0.046 0.000 3.023 47 I HA 0.710 4.880 4.170 -0.000 0.000 0.312 47 I C -1.030 174.974 176.117 -0.187 0.000 1.056 47 I CA -1.817 59.465 61.300 -0.031 0.000 1.033 47 I CB 1.468 39.482 38.000 0.023 0.000 1.233 47 I HN 0.473 nan 8.210 nan 0.000 0.462 48 F N 2.719 122.603 119.950 -0.110 0.000 2.335 48 F HA 0.312 4.839 4.527 -0.000 0.000 0.365 48 F C 1.441 177.145 175.800 -0.160 0.000 1.122 48 F CA -0.302 57.578 58.000 -0.200 0.000 1.151 48 F CB 0.285 39.086 39.000 -0.332 0.000 1.282 48 F HN 0.540 nan 8.300 nan 0.000 0.513 49 H N 1.768 120.825 119.070 -0.022 0.000 2.592 49 H HA 0.269 4.825 4.556 -0.000 0.000 0.265 49 H C 0.285 175.615 175.328 0.003 0.000 0.955 49 H CA -0.129 55.908 56.048 -0.019 0.000 1.175 49 H CB 0.535 30.268 29.762 -0.047 0.000 1.433 49 H HN 0.473 nan 8.280 nan 0.000 0.537 50 R N 0.608 120.883 120.500 -0.375 0.000 2.514 50 R HA 0.451 4.791 4.340 -0.000 0.000 0.296 50 R C -2.127 174.114 176.300 -0.098 0.000 1.012 50 R CA -0.439 55.554 56.100 -0.178 0.000 0.897 50 R CB 1.902 32.075 30.300 -0.212 0.000 1.184 50 R HN 0.272 nan 8.270 nan 0.000 0.440 51 C N 7.344 126.657 119.300 0.021 0.000 2.505 51 C HA 0.584 5.044 4.460 -0.000 0.000 0.342 51 C C -1.194 173.907 174.990 0.184 0.000 1.121 51 C CA -0.514 58.578 59.018 0.124 0.000 1.306 51 C CB 0.255 28.082 27.740 0.144 0.000 1.897 51 C HN 0.878 nan 8.230 nan 0.000 0.446 52 I N 6.172 126.902 120.570 0.266 0.000 2.439 52 I HA 0.426 4.596 4.170 -0.000 0.000 0.283 52 I C 0.360 176.714 176.117 0.395 0.000 1.023 52 I CA -0.475 61.001 61.300 0.292 0.000 1.100 52 I CB 1.218 39.434 38.000 0.359 0.000 1.238 52 I HN 0.635 nan 8.210 nan 0.000 0.445 53 R N 5.947 126.590 120.500 0.239 0.000 2.638 53 R HA -0.017 4.323 4.340 -0.000 0.000 0.268 53 R C 0.393 176.834 176.300 0.236 0.000 1.006 53 R CA 0.641 56.828 56.100 0.145 0.000 1.088 53 R CB 0.286 30.606 30.300 0.034 0.000 0.950 53 R HN 0.761 nan 8.270 nan 0.000 0.419 54 N N 1.164 120.004 118.700 0.233 0.000 2.800 54 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 54 N C -0.527 175.226 175.510 0.405 0.000 1.078 54 N CA 1.667 54.873 53.050 0.260 0.000 0.804 54 N CB -0.874 37.702 38.487 0.149 0.000 1.135 54 N HN 0.532 nan 8.380 nan 0.000 0.565 55 F N 0.086 120.221 119.950 0.309 0.000 1.921 55 F HA 0.556 5.083 4.527 -0.000 0.000 0.221 55 F C -0.135 175.732 175.800 0.111 0.000 1.250 55 F CA 0.878 58.990 58.000 0.186 0.000 1.296 55 F CB -0.076 38.989 39.000 0.109 0.000 1.897 55 F HN -0.041 nan 8.300 nan 0.000 0.209 56 M N 0.850 120.216 119.600 -0.389 0.000 2.773 56 M HA 0.467 4.947 4.480 -0.000 0.000 0.270 56 M C -2.022 173.895 176.300 -0.638 0.000 1.238 56 M CA -0.589 54.260 55.300 -0.752 0.000 0.832 56 M CB 2.025 34.160 32.600 -0.775 0.000 1.672 56 M HN 0.232 nan 8.290 nan 0.000 0.480 57 I N 0.897 121.091 120.570 -0.628 0.000 2.530 57 I HA 0.606 4.776 4.170 -0.000 0.000 0.297 57 I C -1.310 174.801 176.117 -0.011 0.000 1.011 57 I CA -0.416 60.779 61.300 -0.176 0.000 1.107 57 I CB 1.787 39.805 38.000 0.030 0.000 1.285 57 I HN 0.927 nan 8.210 nan 0.000 0.436 58 Q N 5.318 125.082 119.800 -0.060 0.000 2.353 58 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 58 Q C -1.106 174.615 176.000 -0.465 0.000 1.045 58 Q CA -0.665 55.005 55.803 -0.222 0.000 0.811 58 Q CB 2.196 30.732 28.738 -0.338 0.000 1.305 58 Q HN 0.889 nan 8.270 nan 0.000 0.447 59 G N -0.032 108.281 108.800 -0.812 0.000 2.975 59 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 59 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 59 G C 0.137 174.568 174.900 -0.782 0.000 1.334 59 G CA -0.252 44.216 45.100 -1.053 0.000 0.843 59 G HN 1.137 nan 8.290 nan 0.000 0.548 60 G N -1.220 107.369 108.800 -0.351 0.000 2.143 60 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 60 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 60 G C 0.502 175.576 174.900 0.290 0.000 0.981 60 G CA 0.778 46.085 45.100 0.345 0.000 0.665 60 G HN 0.705 nan 8.290 nan 0.000 0.528 61 R N 0.446 121.009 120.500 0.106 0.000 2.242 61 R HA 0.627 4.967 4.340 -0.000 0.000 0.334 61 R C 1.792 178.059 176.300 -0.054 0.000 1.071 61 R CA 0.608 56.726 56.100 0.031 0.000 0.922 61 R CB 0.262 30.497 30.300 -0.108 0.000 1.023 61 R HN 0.423 nan 8.270 nan 0.000 0.458 62 A N 4.205 126.982 122.820 -0.073 0.000 1.940 62 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 62 A C 1.552 179.043 177.584 -0.154 0.000 1.176 62 A CA 1.553 53.456 52.037 -0.223 0.000 0.631 62 A CB -0.238 18.638 19.000 -0.207 0.000 0.814 62 A HN 0.872 nan 8.150 nan 0.000 0.446 63 E N -0.360 119.778 120.200 -0.103 0.000 2.265 63 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 63 E C 1.260 177.796 176.600 -0.108 0.000 0.996 63 E CA 0.750 57.093 56.400 -0.095 0.000 0.832 63 E CB -0.174 29.477 29.700 -0.082 0.000 0.756 63 E HN 0.648 nan 8.360 nan 0.000 0.491 64 L N -0.011 121.135 121.223 -0.127 0.000 2.728 64 L HA 0.207 4.547 4.340 -0.000 0.000 0.238 64 L C 0.752 177.571 176.870 -0.086 0.000 1.143 64 L CA -0.429 54.342 54.840 -0.116 0.000 0.937 64 L CB 0.240 42.200 42.059 -0.165 0.000 1.225 64 L HN -0.076 nan 8.230 nan 0.000 0.507 65 R N 1.900 122.339 120.500 -0.101 0.000 2.502 65 R HA 0.018 4.358 4.340 -0.000 0.000 0.292 65 R C -0.279 175.982 176.300 -0.064 0.000 0.998 65 R CA 0.373 56.417 56.100 -0.093 0.000 1.056 65 R CB 0.357 30.570 30.300 -0.145 0.000 0.939 65 R HN 0.259 nan 8.270 nan 0.000 0.411 66 Q N 6.295 126.071 119.800 -0.041 0.000 2.465 66 Q HA 0.266 4.606 4.340 -0.000 0.000 0.237 66 Q C -1.854 174.134 176.000 -0.020 0.000 1.051 66 Q CA -1.902 53.885 55.803 -0.026 0.000 0.874 66 Q CB 1.578 30.309 28.738 -0.011 0.000 1.207 66 Q HN 0.545 nan 8.270 nan 0.000 0.508 75 Q N 0.596 120.371 119.800 -0.043 0.000 2.342 75 Q HA 0.484 4.824 4.340 -0.000 0.000 0.267 75 Q C -0.659 175.307 176.000 -0.057 0.000 1.038 75 Q CA -0.483 55.280 55.803 -0.066 0.000 0.832 75 Q CB 2.601 31.258 28.738 -0.136 0.000 1.323 75 Q HN 0.514 nan 8.270 nan 0.000 0.448 76 S N 2.244 117.932 115.700 -0.019 0.000 2.533 76 S HA 0.119 4.589 4.470 -0.000 0.000 0.282 76 S C -1.547 173.019 174.600 -0.058 0.000 1.304 76 S CA -1.067 57.135 58.200 0.003 0.000 1.063 76 S CB 0.467 63.722 63.200 0.093 0.000 0.881 76 S HN 0.477 nan 8.310 nan 0.000 0.493 77 P HA 0.089 nan 4.420 nan 0.000 0.235 77 P C -0.104 177.168 177.300 -0.046 0.000 1.177 77 P CA 0.360 63.422 63.100 -0.064 0.000 0.785 77 P CB 0.267 31.940 31.700 -0.045 0.000 0.885 78 R N -0.035 120.461 120.500 -0.008 0.000 2.536 78 R HA 0.478 4.818 4.340 -0.000 0.000 0.279 78 R C 0.208 176.549 176.300 0.068 0.000 1.001 78 R CA -0.541 55.568 56.100 0.015 0.000 1.027 78 R CB 0.792 31.104 30.300 0.020 0.000 1.096 78 R HN -0.099 nan 8.270 nan 0.000 0.502 79 S N 2.356 118.103 115.700 0.079 0.000 2.531 79 S HA 0.280 4.750 4.470 -0.000 0.000 0.279 79 S C 0.153 174.820 174.600 0.112 0.000 1.305 79 S CA -0.331 57.962 58.200 0.155 0.000 1.058 79 S CB 0.016 63.293 63.200 0.128 0.000 0.899 79 S HN 0.422 nan 8.310 nan 0.000 0.493 80 I N -0.417 120.206 120.570 0.088 0.000 2.994 80 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 80 I C 0.126 176.173 176.117 -0.117 0.000 1.195 80 I CA -1.119 60.173 61.300 -0.013 0.000 1.001 80 I CB 1.973 39.955 38.000 -0.030 0.000 1.244 80 I HN 0.529 nan 8.210 nan 0.000 0.437 81 S N 1.743 117.433 115.700 -0.017 0.000 2.634 81 S HA 0.437 4.907 4.470 -0.000 0.000 0.261 81 S C 1.067 175.507 174.600 -0.266 0.000 1.271 81 S CA -0.028 58.168 58.200 -0.007 0.000 0.985 81 S CB 1.027 64.431 63.200 0.339 0.000 0.968 81 S HN 1.059 nan 8.310 nan 0.000 0.568 82 G N -0.825 107.673 108.800 -0.504 0.000 2.880 82 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 82 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 82 G C -0.054 174.560 174.900 -0.476 0.000 1.157 82 G CA -0.295 44.469 45.100 -0.560 0.000 0.779 82 G HN 0.487 nan 8.290 nan 0.000 0.539 83 F N 0.879 120.744 119.950 -0.142 0.000 2.406 83 F HA 0.394 4.921 4.527 -0.000 0.000 0.327 83 F C -1.844 173.906 175.800 -0.082 0.000 1.153 83 F CA -2.891 55.035 58.000 -0.122 0.000 1.218 83 F CB 0.300 39.231 39.000 -0.116 0.000 1.215 83 F HN -0.193 nan 8.300 nan 0.000 0.570 84 P HA 0.215 nan 4.420 nan 0.000 0.267 84 P C 0.627 177.959 177.300 0.054 0.000 1.209 84 P CA 0.984 64.117 63.100 0.054 0.000 0.763 84 P CB 0.482 32.203 31.700 0.034 0.000 0.816 85 G N 2.911 111.730 108.800 0.033 0.000 2.258 85 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.233 85 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.233 85 G C 0.908 175.831 174.900 0.040 0.000 1.006 85 G CA 0.249 45.368 45.100 0.031 0.000 0.620 85 G HN 1.027 nan 8.290 nan 0.000 0.511 86 G N -0.087 108.746 108.800 0.055 0.000 2.155 86 G HA2 0.171 4.131 3.960 -0.000 0.000 0.257 86 G HA3 0.171 4.131 3.960 -0.000 0.000 0.257 86 G C 0.895 175.848 174.900 0.088 0.000 0.983 86 G CA 1.259 46.387 45.100 0.047 0.000 0.676 86 G HN 2.359 nan 8.290 nan 0.000 0.528 87 A N 0.718 123.607 122.820 0.116 0.000 2.386 87 A HA 0.684 5.004 4.320 -0.000 0.000 0.248 87 A C -0.971 176.715 177.584 0.170 0.000 1.082 87 A CA -0.582 51.520 52.037 0.108 0.000 0.789 87 A CB 0.352 19.397 19.000 0.075 0.000 1.025 87 A HN 0.278 nan 8.150 nan 0.000 0.490 88 P HA 0.245 nan 4.420 nan 0.000 0.267 88 P C -0.806 176.571 177.300 0.129 0.000 1.200 88 P CA 0.461 63.592 63.100 0.052 0.000 0.772 88 P CB 0.163 31.854 31.700 -0.014 0.000 0.855 89 F N -1.393 118.615 119.950 0.097 0.000 2.575 89 F HA 0.622 5.149 4.527 0.000 0.000 0.330 89 F C 0.283 176.122 175.800 0.064 0.000 1.056 89 F CA -1.647 56.390 58.000 0.062 0.000 0.964 89 F CB 0.696 39.782 39.000 0.143 0.000 1.258 89 F HN 0.174 nan 8.300 nan 0.000 0.484 90 E N 0.894 121.215 120.200 0.202 0.000 2.390 90 E HA 0.078 4.428 4.350 -0.000 0.000 0.261 90 E C -0.854 175.858 176.600 0.186 0.000 1.076 90 E CA -0.538 55.960 56.400 0.165 0.000 0.905 90 E CB 0.435 30.067 29.700 -0.113 0.000 0.984 90 E HN 0.474 nan 8.360 nan 0.000 0.427 91 D N 2.199 122.717 120.400 0.197 0.000 2.399 91 D HA 0.045 4.685 4.640 -0.000 0.000 0.241 91 D C -0.449 175.606 176.300 -0.408 0.000 1.133 91 D CA 0.660 54.523 54.000 -0.227 0.000 0.890 91 D CB 0.672 41.165 40.800 -0.512 0.000 1.201 91 D HN 0.321 nan 8.370 nan 0.000 0.432 92 E N 0.960 120.863 120.200 -0.496 0.000 2.255 92 E HA 0.298 4.648 4.350 -0.000 0.000 0.256 92 E C -0.921 175.503 176.600 -0.294 0.000 0.887 92 E CA -0.576 55.631 56.400 -0.322 0.000 0.782 92 E CB 1.028 30.707 29.700 -0.035 0.000 1.214 92 E HN 0.166 nan 8.360 nan 0.000 0.417 93 F N 1.242 121.257 119.950 0.108 0.000 2.507 93 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 93 F C 0.280 176.114 175.800 0.058 0.000 1.068 93 F CA -1.064 56.988 58.000 0.086 0.000 0.965 93 F CB 1.381 40.432 39.000 0.084 0.000 1.192 93 F HN 0.234 nan 8.300 nan 0.000 0.476 94 D N 0.596 121.140 120.400 0.238 0.000 2.977 94 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 94 D C -0.079 176.268 176.300 0.077 0.000 1.267 94 D CA -0.342 53.727 54.000 0.116 0.000 0.884 94 D CB 1.422 42.255 40.800 0.054 0.000 1.667 94 D HN 0.608 nan 8.370 nan 0.000 0.536 95 N N 2.316 121.050 118.700 0.056 0.000 2.550 95 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 95 N C 1.097 176.610 175.510 0.006 0.000 1.110 95 N CA 0.658 53.728 53.050 0.033 0.000 0.912 95 N CB -0.019 38.488 38.487 0.033 0.000 0.968 95 N HN 0.234 nan 8.380 nan 0.000 0.448 96 R N -0.431 120.062 120.500 -0.012 0.000 2.240 96 R HA 0.259 4.599 4.340 -0.000 0.000 0.203 96 R C -0.121 176.130 176.300 -0.081 0.000 1.011 96 R CA 0.288 56.362 56.100 -0.043 0.000 1.007 96 R CB 0.122 30.389 30.300 -0.055 0.000 0.911 96 R HN 0.238 nan 8.270 nan 0.000 0.468 97 L N 1.948 123.124 121.223 -0.078 0.000 2.276 97 L HA 0.373 4.713 4.340 -0.000 0.000 0.286 97 L C -0.534 176.286 176.870 -0.083 0.000 1.024 97 L CA -0.878 53.889 54.840 -0.122 0.000 0.826 97 L CB 1.594 43.567 42.059 -0.143 0.000 1.211 97 L HN -0.148 nan 8.230 nan 0.000 0.422 98 V N -0.747 119.107 119.914 -0.100 0.000 3.040 98 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 98 V C -0.295 175.731 176.094 -0.114 0.000 1.115 98 V CA -0.946 61.317 62.300 -0.061 0.000 0.998 98 V CB 1.752 33.582 31.823 0.012 0.000 1.042 98 V HN 0.622 nan 8.190 nan 0.000 0.433 99 H N 1.343 120.433 119.070 0.033 0.000 2.983 99 H HA 0.393 4.949 4.556 0.000 0.000 0.222 99 H C 0.130 175.488 175.328 0.050 0.000 1.828 99 H CA 0.412 56.487 56.048 0.046 0.000 1.309 99 H CB -0.264 29.545 29.762 0.078 0.000 1.644 99 H HN 0.707 nan 8.280 nan 0.000 0.561 100 Q N 0.901 120.753 119.800 0.087 0.000 2.293 100 Q HA 0.436 4.776 4.340 -0.000 0.000 0.261 100 Q C 0.465 176.502 176.000 0.061 0.000 0.960 100 Q CA -0.159 55.690 55.803 0.076 0.000 0.882 100 Q CB 1.483 30.248 28.738 0.046 0.000 1.275 100 Q HN 0.789 nan 8.270 nan 0.000 0.445 101 G N 2.705 111.551 108.800 0.078 0.000 2.698 101 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 101 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 101 G C -0.637 174.309 174.900 0.076 0.000 1.352 101 G CA -0.308 44.832 45.100 0.068 0.000 0.879 101 G HN 0.747 nan 8.290 nan 0.000 0.567 102 I N 0.895 121.504 120.570 0.065 0.000 2.532 102 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 102 I C 1.496 177.622 176.117 0.014 0.000 1.014 102 I CA 1.217 62.559 61.300 0.070 0.000 1.340 102 I CB 0.937 38.989 38.000 0.086 0.000 1.422 102 I HN 2.487 nan 8.210 nan 0.000 0.528 103 G N 4.866 113.659 108.800 -0.013 0.000 2.157 103 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 103 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 103 G C -0.042 174.790 174.900 -0.113 0.000 0.982 103 G CA 0.017 45.075 45.100 -0.070 0.000 0.650 103 G HN 0.570 nan 8.290 nan 0.000 0.527 104 V N 1.473 121.326 119.914 -0.102 0.000 2.479 104 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 104 V C 0.721 176.649 176.094 -0.277 0.000 1.031 104 V CA -0.113 62.087 62.300 -0.165 0.000 1.038 104 V CB 1.381 33.121 31.823 -0.139 0.000 0.981 104 V HN 0.478 nan 8.190 nan 0.000 0.478 105 L N 5.945 126.936 121.223 -0.387 0.000 2.264 105 L HA 0.690 5.030 4.340 -0.000 0.000 0.289 105 L C 0.032 176.515 176.870 -0.644 0.000 1.044 105 L CA 0.985 55.488 54.840 -0.563 0.000 0.807 105 L CB 1.362 42.954 42.059 -0.778 0.000 1.192 105 L HN 0.723 nan 8.230 nan 0.000 0.425 106 S N 5.179 120.507 115.700 -0.620 0.000 2.588 106 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 106 S C -0.742 173.865 174.600 0.012 0.000 1.130 106 S CA -0.902 57.077 58.200 -0.368 0.000 0.855 106 S CB 1.146 63.991 63.200 -0.591 0.000 1.116 106 S HN 0.565 nan 8.310 nan 0.000 0.472 107 M N 3.009 122.881 119.600 0.453 0.000 2.211 107 M HA 0.441 4.921 4.480 -0.000 0.000 0.356 107 M C 0.435 177.173 176.300 0.730 0.000 1.216 107 M CA -0.350 55.287 55.300 0.562 0.000 1.134 107 M CB 0.534 33.366 32.600 0.387 0.000 1.564 107 M HN 0.807 nan 8.290 nan 0.000 0.463 108 A N 4.411 127.612 122.820 0.636 0.000 2.302 108 A HA 0.668 4.988 4.320 -0.000 0.000 0.285 108 A C 0.047 177.851 177.584 0.367 0.000 1.105 108 A CA -0.406 51.953 52.037 0.537 0.000 0.816 108 A CB 0.301 19.507 19.000 0.344 0.000 1.067 108 A HN 0.960 nan 8.150 nan 0.000 0.489 109 N N -0.517 118.368 118.700 0.310 0.000 3.243 109 N HA 0.437 5.177 4.740 -0.000 0.000 0.280 109 N C -1.698 173.870 175.510 0.097 0.000 1.545 109 N CA -0.718 52.412 53.050 0.133 0.000 0.854 109 N CB 0.888 39.392 38.487 0.028 0.000 1.612 109 N HN 0.180 nan 8.380 nan 0.000 0.577 110 D N -1.288 119.135 120.400 0.038 0.000 2.891 110 D HA 0.497 5.137 4.640 -0.000 0.000 0.332 110 D C 0.006 176.308 176.300 0.004 0.000 1.369 110 D CA 0.525 54.543 54.000 0.031 0.000 0.827 110 D CB 0.226 41.043 40.800 0.029 0.000 1.141 110 D HN 0.941 nan 8.370 nan 0.000 0.464 111 G N 1.205 109.992 108.800 -0.022 0.000 2.408 111 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.682 111 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.682 111 G C -0.540 174.305 174.900 -0.092 0.000 1.303 111 G CA -0.956 44.116 45.100 -0.047 0.000 0.966 111 G HN 0.229 nan 8.290 nan 0.000 0.560 112 K N -0.030 120.293 120.400 -0.128 0.000 2.469 112 K HA 0.323 4.643 4.320 -0.000 0.000 0.274 112 K C 0.458 176.915 176.600 -0.238 0.000 0.983 112 K CA 0.601 56.717 56.287 -0.285 0.000 0.974 112 K CB 0.072 32.339 32.500 -0.388 0.000 0.913 112 K HN 1.028 nan 8.250 nan 0.000 0.493 113 H N 0.067 119.113 119.070 -0.040 0.000 2.557 113 H HA -0.134 4.422 4.556 0.000 0.000 0.319 113 H C -0.432 174.837 175.328 -0.099 0.000 1.102 113 H CA 1.164 57.166 56.048 -0.077 0.000 1.126 113 H CB -1.998 27.738 29.762 -0.044 0.000 1.498 113 H HN 0.799 nan 8.280 nan 0.000 0.411 114 S N -1.236 114.425 115.700 -0.065 0.000 2.809 114 S HA 0.133 4.603 4.470 -0.000 0.000 0.248 114 S C 0.246 174.750 174.600 -0.161 0.000 1.071 114 S CA -0.875 57.278 58.200 -0.078 0.000 1.059 114 S CB 0.637 63.817 63.200 -0.034 0.000 0.923 114 S HN 0.237 nan 8.310 nan 0.000 0.516 115 N N 1.922 120.398 118.700 -0.373 0.000 2.452 115 N HA 0.323 5.063 4.740 -0.000 0.000 0.266 115 N C 0.266 175.455 175.510 -0.534 0.000 1.209 115 N CA 0.158 52.843 53.050 -0.608 0.000 0.929 115 N CB 1.290 38.972 38.487 -1.342 0.000 1.063 115 N HN 0.389 nan 8.380 nan 0.000 0.472 116 L N 1.050 122.182 121.223 -0.152 0.000 3.468 116 L HA 0.151 4.491 4.340 -0.000 0.000 0.181 116 L C 1.666 178.628 176.870 0.154 0.000 1.344 116 L CA 0.108 54.966 54.840 0.031 0.000 1.236 116 L CB -0.442 41.647 42.059 0.050 0.000 1.635 116 L HN 0.568 nan 8.230 nan 0.000 0.759 117 S N -2.649 113.176 115.700 0.209 0.000 2.648 117 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 117 S C 0.295 175.255 174.600 0.600 0.000 1.080 117 S CA -0.498 57.919 58.200 0.361 0.000 1.159 117 S CB 0.136 63.466 63.200 0.217 0.000 1.091 117 S HN 0.188 nan 8.310 nan 0.000 0.605 118 E N 1.747 122.195 120.200 0.412 0.000 2.316 118 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 118 E C -0.788 176.075 176.600 0.438 0.000 1.029 118 E CA -0.306 56.299 56.400 0.342 0.000 0.871 118 E CB 0.552 30.382 29.700 0.217 0.000 1.022 118 E HN 0.611 nan 8.360 nan 0.000 0.418 119 F N 1.220 121.387 119.950 0.362 0.000 2.640 119 F HA 0.739 5.266 4.527 0.000 0.000 0.324 119 F C -1.019 174.981 175.800 0.334 0.000 1.077 119 F CA -1.562 56.660 58.000 0.369 0.000 0.965 119 F CB 0.952 40.186 39.000 0.390 0.000 1.351 119 F HN 0.313 nan 8.300 nan 0.000 0.487 120 F N -0.278 119.831 119.950 0.266 0.000 2.599 120 F HA 0.861 5.388 4.527 0.000 0.000 0.311 120 F C -1.832 174.037 175.800 0.115 0.000 1.076 120 F CA -1.631 56.407 58.000 0.064 0.000 0.937 120 F CB 1.713 40.623 39.000 -0.150 0.000 1.282 120 F HN 0.455 nan 8.300 nan 0.000 0.460 121 I N 2.225 122.871 120.570 0.127 0.000 2.418 121 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 121 I C -0.121 175.881 176.117 -0.192 0.000 1.008 121 I CA -0.859 60.408 61.300 -0.055 0.000 1.104 121 I CB 2.440 40.450 38.000 0.016 0.000 1.264 121 I HN 0.872 nan 8.210 nan 0.000 0.438 122 T N 1.651 116.131 114.554 -0.125 0.000 2.913 122 T HA 0.276 4.626 4.350 -0.000 0.000 0.297 122 T C 0.451 175.072 174.700 -0.130 0.000 1.029 122 T CA -0.031 62.011 62.100 -0.097 0.000 1.104 122 T CB 0.910 69.832 68.868 0.089 0.000 0.964 122 T HN 0.329 nan 8.240 nan 0.000 0.532 123 F N 0.799 120.801 119.950 0.086 0.000 2.678 123 F HA 0.525 5.052 4.527 -0.000 0.000 0.291 123 F C 1.210 177.059 175.800 0.082 0.000 1.123 123 F CA -0.266 57.776 58.000 0.069 0.000 1.395 123 F CB 0.017 39.066 39.000 0.080 0.000 1.121 123 F HN 0.526 nan 8.300 nan 0.000 0.592 124 K N -1.293 119.279 120.400 0.286 0.000 2.579 124 K HA 0.407 4.727 4.320 -0.000 0.000 0.284 124 K C -0.554 176.175 176.600 0.215 0.000 0.990 124 K CA -0.613 55.809 56.287 0.224 0.000 0.880 124 K CB 1.839 34.479 32.500 0.233 0.000 1.488 124 K HN -0.287 nan 8.250 nan 0.000 0.425 125 S N 0.654 116.457 115.700 0.172 0.000 2.552 125 S HA 0.051 4.521 4.470 -0.000 0.000 0.289 125 S C -0.095 174.628 174.600 0.206 0.000 1.304 125 S CA -0.176 58.126 58.200 0.170 0.000 1.063 125 S CB -0.386 62.889 63.200 0.126 0.000 0.848 125 S HN 0.631 nan 8.310 nan 0.000 0.499 126 C N 1.386 120.804 119.300 0.198 0.000 3.327 126 C HA 0.434 4.894 4.460 -0.000 0.000 0.192 126 C C 0.769 175.688 174.990 -0.118 0.000 1.603 126 C CA -0.920 58.168 59.018 0.117 0.000 1.222 126 C CB -1.164 26.711 27.740 0.225 0.000 1.981 126 C HN 0.925 nan 8.230 nan 0.000 0.563 127 E N 1.001 121.230 120.200 0.050 0.000 2.516 127 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 127 E C 1.736 178.336 176.600 -0.000 0.000 1.069 127 E CA 0.670 57.102 56.400 0.054 0.000 0.876 127 E CB -0.056 29.704 29.700 0.100 0.000 0.843 127 E HN 0.935 nan 8.360 nan 0.000 0.530 128 H N -0.130 118.949 119.070 0.016 0.000 2.545 128 H HA -0.028 4.528 4.556 0.000 0.000 0.282 128 H C 1.622 176.944 175.328 -0.010 0.000 1.020 128 H CA 0.543 56.586 56.048 -0.008 0.000 1.243 128 H CB -0.187 29.555 29.762 -0.033 0.000 1.377 128 H HN 0.218 nan 8.280 nan 0.000 0.581 129 L N 0.629 121.574 121.223 -0.464 0.000 2.567 129 L HA 0.055 4.395 4.340 -0.000 0.000 0.225 129 L C 0.137 176.964 176.870 -0.071 0.000 1.119 129 L CA -0.267 54.385 54.840 -0.313 0.000 0.871 129 L CB -0.292 41.350 42.059 -0.696 0.000 1.036 129 L HN 0.015 nan 8.230 nan 0.000 0.459 130 N N 2.178 120.898 118.700 0.033 0.000 2.357 130 N HA -0.077 4.663 4.740 -0.000 0.000 0.257 130 N C 0.460 175.895 175.510 -0.125 0.000 1.250 130 N CA 0.520 53.634 53.050 0.107 0.000 0.862 130 N CB -0.019 38.515 38.487 0.078 0.000 1.066 130 N HN 0.155 nan 8.380 nan 0.000 0.468 131 N N 0.441 118.913 118.700 -0.379 0.000 2.782 131 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 131 N C 0.050 174.941 175.510 -1.031 0.000 1.101 131 N CA 0.686 53.030 53.050 -1.177 0.000 0.764 131 N CB -0.339 37.757 38.487 -0.651 0.000 1.122 131 N HN 0.608 nan 8.380 nan 0.000 0.561 132 K N -0.213 119.945 120.400 -0.403 0.000 2.474 132 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 132 K C 0.077 176.625 176.600 -0.087 0.000 1.220 132 K CA 0.486 56.683 56.287 -0.150 0.000 0.966 132 K CB 0.824 33.300 32.500 -0.040 0.000 1.049 132 K HN 0.357 nan 8.250 nan 0.000 0.554 133 H N 0.581 119.869 119.070 0.363 0.000 2.679 133 H HA 0.221 4.777 4.556 -0.000 0.000 0.360 133 H C -0.662 175.043 175.328 0.628 0.000 1.105 133 H CA -0.444 55.913 56.048 0.514 0.000 1.196 133 H CB 1.924 32.014 29.762 0.548 0.000 1.636 133 H HN -0.210 nan 8.280 nan 0.000 0.531 134 T N 4.465 119.366 114.554 0.578 0.000 2.769 134 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 134 T C 1.105 176.067 174.700 0.437 0.000 0.931 134 T CA -0.170 62.199 62.100 0.448 0.000 1.139 134 T CB -0.293 68.745 68.868 0.284 0.000 0.881 134 T HN 0.286 nan 8.240 nan 0.000 0.532 135 I N 5.247 125.998 120.570 0.301 0.000 2.352 135 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 135 I C 0.674 176.955 176.117 0.273 0.000 1.036 135 I CA -0.177 61.196 61.300 0.122 0.000 1.336 135 I CB 0.402 38.339 38.000 -0.104 0.000 1.407 135 I HN 0.767 nan 8.210 nan 0.000 0.497 136 F N 3.687 123.661 119.950 0.039 0.000 2.781 136 F HA 0.714 5.241 4.527 -0.000 0.000 0.322 136 F C 0.444 176.172 175.800 -0.120 0.000 1.108 136 F CA -0.440 57.586 58.000 0.045 0.000 1.179 136 F CB 0.150 39.156 39.000 0.009 0.000 1.072 136 F HN 0.334 nan 8.300 nan 0.000 0.545 137 G N 1.191 109.657 108.800 -0.557 0.000 2.548 137 G HA2 0.648 4.608 3.960 -0.000 0.000 0.301 137 G HA3 0.648 4.608 3.960 -0.000 0.000 0.301 137 G C -1.944 172.649 174.900 -0.512 0.000 1.349 137 G CA -1.119 43.512 45.100 -0.781 0.000 0.792 137 G HN 0.466 nan 8.290 nan 0.000 0.481 138 R N -1.536 118.684 120.500 -0.466 0.000 2.710 138 R HA 0.671 5.011 4.340 -0.000 0.000 0.270 138 R C -1.611 174.548 176.300 -0.235 0.000 1.021 138 R CA -0.873 55.071 56.100 -0.260 0.000 0.889 138 R CB 1.546 31.780 30.300 -0.109 0.000 1.243 138 R HN 0.417 nan 8.270 nan 0.000 0.464 139 V N 2.795 122.604 119.914 -0.174 0.000 2.427 139 V HA 0.070 4.190 4.120 -0.000 0.000 0.268 139 V C 1.193 177.225 176.094 -0.103 0.000 1.046 139 V CA -0.102 62.111 62.300 -0.144 0.000 0.970 139 V CB 1.180 32.920 31.823 -0.138 0.000 1.001 139 V HN 0.698 nan 8.190 nan 0.000 0.476 140 V N 1.938 121.800 119.914 -0.086 0.000 3.621 140 V HA 0.690 4.810 4.120 -0.000 0.000 0.285 140 V C 0.697 176.749 176.094 -0.070 0.000 1.346 140 V CA 0.567 62.832 62.300 -0.059 0.000 1.104 140 V CB 0.011 31.824 31.823 -0.016 0.000 0.913 140 V HN 0.879 nan 8.190 nan 0.000 0.432 141 G N -1.592 107.158 108.800 -0.083 0.000 2.752 141 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 141 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 141 G C 0.214 175.049 174.900 -0.109 0.000 1.434 141 G CA 0.069 45.117 45.100 -0.088 0.000 1.004 141 G HN 1.287 nan 8.290 nan 0.000 0.560 142 G N -0.036 108.694 108.800 -0.118 0.000 2.140 142 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.211 142 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.211 142 G C 1.021 175.801 174.900 -0.201 0.000 1.013 142 G CA 0.486 45.488 45.100 -0.163 0.000 0.705 142 G HN 1.101 nan 8.290 nan 0.000 0.508 143 L N 1.639 122.775 121.223 -0.145 0.000 2.131 143 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 143 L C 2.683 179.470 176.870 -0.139 0.000 1.092 143 L CA 2.688 57.452 54.840 -0.127 0.000 0.759 143 L CB -0.398 41.614 42.059 -0.080 0.000 0.903 143 L HN 0.619 nan 8.230 nan 0.000 0.435 144 D N -1.773 118.545 120.400 -0.137 0.000 2.224 144 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 144 D C 2.060 178.248 176.300 -0.187 0.000 0.965 144 D CA 0.835 54.757 54.000 -0.130 0.000 0.852 144 D CB -0.456 40.287 40.800 -0.095 0.000 0.947 144 D HN 0.235 nan 8.370 nan 0.000 0.494 145 V N 0.860 120.609 119.914 -0.274 0.000 2.307 145 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 145 V C 2.632 178.291 176.094 -0.725 0.000 1.045 145 V CA 0.943 62.971 62.300 -0.453 0.000 1.024 145 V CB -0.528 30.983 31.823 -0.521 0.000 0.651 145 V HN 0.113 nan 8.190 nan 0.000 0.449 146 L N -0.004 120.850 121.223 -0.614 0.000 2.042 146 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 146 L C 2.586 179.388 176.870 -0.113 0.000 1.076 146 L CA 1.931 56.543 54.840 -0.381 0.000 0.749 146 L CB -0.702 41.266 42.059 -0.152 0.000 0.893 146 L HN 0.223 nan 8.230 nan 0.000 0.432 147 R N -1.555 118.852 120.500 -0.154 0.000 2.115 147 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 147 R C 2.156 178.366 176.300 -0.151 0.000 1.111 147 R CA 0.850 56.854 56.100 -0.161 0.000 0.976 147 R CB -0.208 30.024 30.300 -0.113 0.000 0.870 147 R HN 0.405 nan 8.270 nan 0.000 0.445 148 Q N -0.306 119.425 119.800 -0.115 0.000 2.050 148 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 148 Q C 1.833 177.900 176.000 0.111 0.000 0.980 148 Q CA 1.275 57.069 55.803 -0.016 0.000 0.840 148 Q CB -0.324 28.420 28.738 0.010 0.000 0.898 148 Q HN 0.407 nan 8.270 nan 0.000 0.424 149 W N 1.477 122.733 121.300 -0.073 0.000 2.342 149 W HA -0.111 4.549 4.660 0.000 0.000 0.297 149 W C 2.011 178.458 176.519 -0.118 0.000 1.213 149 W CA 0.761 58.084 57.345 -0.037 0.000 1.251 149 W CB -0.927 28.558 29.460 0.042 0.000 1.136 149 W HN 0.391 nan 8.180 nan 0.000 0.526 150 E N 0.497 120.558 120.200 -0.232 0.000 2.267 150 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 150 E C 1.387 177.828 176.600 -0.265 0.000 0.998 150 E CA 1.267 57.225 56.400 -0.738 0.000 0.830 150 E CB -0.046 28.891 29.700 -1.273 0.000 0.751 150 E HN 0.191 nan 8.360 nan 0.000 0.491 151 K N -0.129 120.198 120.400 -0.122 0.000 2.374 151 K HA 0.080 4.400 4.320 -0.000 0.000 0.196 151 K C -0.307 176.290 176.600 -0.006 0.000 1.023 151 K CA -0.456 55.797 56.287 -0.057 0.000 1.103 151 K CB 0.457 32.930 32.500 -0.045 0.000 0.848 151 K HN 0.021 nan 8.250 nan 0.000 0.528 152 L N 2.509 123.745 121.223 0.021 0.000 2.540 152 L HA -0.009 4.331 4.340 -0.000 0.000 0.276 152 L C 0.525 177.409 176.870 0.023 0.000 1.212 152 L CA 0.610 55.468 54.840 0.031 0.000 0.893 152 L CB 0.017 42.098 42.059 0.036 0.000 1.138 152 L HN 0.178 nan 8.230 nan 0.000 0.491 153 E N 1.851 122.062 120.200 0.019 0.000 2.376 153 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 153 E C -0.400 176.213 176.600 0.023 0.000 1.009 153 E CA -0.107 56.304 56.400 0.019 0.000 0.902 153 E CB 0.565 30.274 29.700 0.015 0.000 0.972 153 E HN 0.730 nan 8.360 nan 0.000 0.439 154 T N 0.983 115.554 114.554 0.028 0.000 2.942 154 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 154 T C -0.185 174.533 174.700 0.029 0.000 1.044 154 T CA -1.037 61.083 62.100 0.033 0.000 1.023 154 T CB 1.467 70.363 68.868 0.047 0.000 1.123 154 T HN 0.478 nan 8.240 nan 0.000 0.512 155 D N 0.394 120.812 120.400 0.030 0.000 2.469 155 D HA 0.342 4.982 4.640 -0.000 0.000 0.278 155 D C 0.794 177.112 176.300 0.030 0.000 1.231 155 D CA -0.769 53.248 54.000 0.027 0.000 1.075 155 D CB 0.399 41.214 40.800 0.025 0.000 1.121 155 D HN 0.338 nan 8.370 nan 0.000 0.571 156 K N -1.359 119.057 120.400 0.026 0.000 2.432 156 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 156 K C 0.869 177.488 176.600 0.032 0.000 1.038 156 K CA 0.592 56.895 56.287 0.026 0.000 0.986 156 K CB 0.116 32.628 32.500 0.020 0.000 0.782 156 K HN 0.197 nan 8.250 nan 0.000 0.485 157 K N 0.882 121.304 120.400 0.036 0.000 2.446 157 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 157 K C -0.660 175.975 176.600 0.058 0.000 1.027 157 K CA 0.160 56.474 56.287 0.045 0.000 1.166 157 K CB 0.403 32.929 32.500 0.044 0.000 0.869 157 K HN 0.116 nan 8.250 nan 0.000 0.504 158 D N 0.839 121.272 120.400 0.055 0.000 3.039 158 D HA -0.206 4.434 4.640 -0.000 0.000 0.222 158 D C 0.102 176.438 176.300 0.060 0.000 1.179 158 D CA 1.009 55.047 54.000 0.063 0.000 0.880 158 D CB -0.690 40.156 40.800 0.076 0.000 1.115 158 D HN 0.283 nan 8.370 nan 0.000 0.416 159 K N 1.114 121.549 120.400 0.058 0.000 2.258 159 K HA 0.310 4.630 4.320 -0.000 0.000 0.284 159 K C -2.610 174.015 176.600 0.042 0.000 1.051 159 K CA -1.507 54.815 56.287 0.059 0.000 0.923 159 K CB 1.151 33.692 32.500 0.068 0.000 1.046 159 K HN -0.238 nan 8.250 nan 0.000 0.474 160 P HA -0.068 nan 4.420 nan 0.000 0.266 160 P C 0.500 177.809 177.300 0.015 0.000 1.195 160 P CA 0.177 63.287 63.100 0.017 0.000 0.768 160 P CB 0.524 32.218 31.700 -0.010 0.000 0.838 161 L N 1.423 122.654 121.223 0.013 0.000 2.093 161 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 161 L C 1.209 178.083 176.870 0.006 0.000 1.085 161 L CA 1.627 56.474 54.840 0.011 0.000 0.755 161 L CB -0.428 41.638 42.059 0.012 0.000 0.904 161 L HN 0.377 nan 8.230 nan 0.000 0.435 162 K N 0.506 120.906 120.400 -0.001 0.000 2.484 162 K HA 0.292 4.612 4.320 -0.000 0.000 0.226 162 K C -2.410 174.170 176.600 -0.032 0.000 1.031 162 K CA -1.905 54.378 56.287 -0.008 0.000 1.026 162 K CB 1.327 33.825 32.500 -0.002 0.000 1.412 162 K HN -0.138 nan 8.250 nan 0.000 0.492 163 P HA 0.119 nan 4.420 nan 0.000 0.271 163 P C -2.583 174.672 177.300 -0.076 0.000 1.220 163 P CA -1.395 61.676 63.100 -0.047 0.000 0.768 163 P CB 0.184 31.889 31.700 0.007 0.000 0.848 164 P HA 0.092 nan 4.420 nan 0.000 0.264 164 P C -0.349 176.977 177.300 0.043 0.000 1.193 164 P CA 0.280 63.255 63.100 -0.209 0.000 0.763 164 P CB 0.391 31.605 31.700 -0.810 0.000 0.810 165 K N 2.774 123.221 120.400 0.079 0.000 2.244 165 K HA 0.362 4.682 4.320 -0.000 0.000 0.260 165 K C -0.923 175.779 176.600 0.171 0.000 0.951 165 K CA -0.885 55.471 56.287 0.116 0.000 0.826 165 K CB 1.079 33.620 32.500 0.068 0.000 1.108 165 K HN 0.084 nan 8.250 nan 0.000 0.433 166 V N 5.018 125.051 119.914 0.198 0.000 2.446 166 V HA -0.018 4.102 4.120 -0.000 0.000 0.276 166 V C 0.937 177.128 176.094 0.161 0.000 1.030 166 V CA 0.454 62.890 62.300 0.227 0.000 1.033 166 V CB 0.733 32.710 31.823 0.256 0.000 0.993 166 V HN 0.945 nan 8.190 nan 0.000 0.477 167 E N 3.542 123.834 120.200 0.154 0.000 2.042 167 E HA 0.022 4.372 4.350 -0.000 0.000 0.189 167 E C 0.455 177.125 176.600 0.116 0.000 0.974 167 E CA 0.822 57.292 56.400 0.116 0.000 0.806 167 E CB 0.384 30.148 29.700 0.106 0.000 0.769 167 E HN 0.945 nan 8.360 nan 0.000 0.451 168 E N -0.120 120.161 120.200 0.136 0.000 2.430 168 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 168 E C -1.185 175.509 176.600 0.155 0.000 1.003 168 E CA -0.626 55.853 56.400 0.132 0.000 0.801 168 E CB 1.444 31.207 29.700 0.104 0.000 1.313 168 E HN -0.085 nan 8.360 nan 0.000 0.459 169 I N 1.878 122.542 120.570 0.156 0.000 2.418 169 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 169 I C -0.732 175.469 176.117 0.140 0.000 1.008 169 I CA -0.912 60.484 61.300 0.160 0.000 1.104 169 I CB 1.443 39.553 38.000 0.185 0.000 1.264 169 I HN 0.432 nan 8.210 nan 0.000 0.438 170 I N 6.831 127.480 120.570 0.132 0.000 2.312 170 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 170 I C -0.170 176.037 176.117 0.149 0.000 1.008 170 I CA -0.778 60.597 61.300 0.125 0.000 1.226 170 I CB 1.366 39.434 38.000 0.114 0.000 1.371 170 I HN 0.185 nan 8.210 nan 0.000 0.468 171 V N 6.565 126.566 119.914 0.146 0.000 2.432 171 V HA 0.071 4.191 4.120 -0.000 0.000 0.275 171 V C 0.719 176.927 176.094 0.189 0.000 1.043 171 V CA -0.160 62.242 62.300 0.170 0.000 0.925 171 V CB 1.227 33.134 31.823 0.140 0.000 0.985 171 V HN 0.664 nan 8.190 nan 0.000 0.466 172 F N 5.077 125.079 119.950 0.087 0.000 2.022 172 F HA 0.099 4.626 4.527 -0.000 0.000 0.293 172 F C 1.003 176.842 175.800 0.067 0.000 1.142 172 F CA 1.293 59.339 58.000 0.077 0.000 1.177 172 F CB 0.280 39.344 39.000 0.106 0.000 0.982 172 F HN 0.360 nan 8.300 nan 0.000 0.473 173 K N 0.131 120.555 120.400 0.041 0.000 2.502 173 K HA 0.187 4.507 4.320 -0.000 0.000 0.257 173 K C -1.492 175.136 176.600 0.047 0.000 0.938 173 K CA -1.013 55.228 56.287 -0.077 0.000 0.819 173 K CB 1.535 33.936 32.500 -0.165 0.000 1.333 173 K HN -0.075 nan 8.250 nan 0.000 0.434 174 N N 3.484 122.200 118.700 0.028 0.000 2.406 174 N HA 0.125 4.865 4.740 -0.000 0.000 0.251 174 N C -1.736 173.773 175.510 -0.002 0.000 1.069 174 N CA -1.782 51.307 53.050 0.065 0.000 0.947 174 N CB 0.964 39.515 38.487 0.108 0.000 1.111 174 N HN 0.348 nan 8.380 nan 0.000 0.497 175 P HA -0.015 nan 4.420 nan 0.000 0.237 175 P C 0.485 177.561 177.300 -0.374 0.000 1.178 175 P CA 0.783 63.707 63.100 -0.294 0.000 0.766 175 P CB -0.023 31.394 31.700 -0.472 0.000 0.876 176 F N 0.048 120.006 119.950 0.014 0.000 2.765 176 F HA 0.207 4.734 4.527 0.000 0.000 0.302 176 F C 1.356 177.161 175.800 0.007 0.000 1.111 176 F CA 0.033 58.039 58.000 0.011 0.000 1.359 176 F CB 0.160 39.167 39.000 0.012 0.000 1.097 176 F HN -0.109 nan 8.300 nan 0.000 0.577 177 E N 0.000 120.272 120.200 0.120 0.000 2.725 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 177 E CA 0.000 56.447 56.400 0.078 0.000 0.976 177 E CB 0.000 29.743 29.700 0.072 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440