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 1lqj_1_D DATA FIRST_RESID 3 DATA SEQUENCE NELTWHDVLA EEKQQPYFLN TLQTVASERQ SGVTIYPPQK DVFNAFRFTE DATA SEQUENCE LGDVKVVILG QDPYHGPGQA HGLAFSVRPG IAIPPSLLNM YKELENTIPG DATA SEQUENCE FTRPNHGYLE SWARQGVLLL NTVLTVRAGQ AHSHASLGWE TFTDKVISLI DATA SEQUENCE NQHREGVVFL LWGSHAQKKG AIIDKQRHHV LKAPHPSPLS AHRGFFGCNH DATA SEQUENCE FVLANQWLEQ RGETPIDWMP VLPAES 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.473 175.510 -0.062 0.000 1.280 3 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 3 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 4 E N -1.382 118.778 120.200 -0.067 0.000 1.547 4 E HA 0.427 4.777 4.350 0.000 0.000 0.237 4 E C 0.150 176.701 176.600 -0.082 0.000 1.060 4 E CA 0.958 57.315 56.400 -0.071 0.000 1.460 4 E CB -0.784 28.867 29.700 -0.082 0.000 4.261 4 E HN 1.562 nan 8.360 nan 0.000 0.827 5 L N -1.373 119.784 121.223 -0.110 0.000 2.598 5 L HA 0.905 5.245 4.340 0.000 0.000 0.246 5 L C 0.251 177.063 176.870 -0.097 0.000 1.124 5 L CA -0.482 54.297 54.840 -0.101 0.000 1.019 5 L CB 1.460 43.434 42.059 -0.142 0.000 1.583 5 L HN 0.539 nan 8.230 nan 0.000 0.386 6 T N -4.239 110.286 114.554 -0.049 0.000 2.942 6 T HA 0.360 4.710 4.350 0.000 0.000 0.289 6 T C 0.030 174.774 174.700 0.072 0.000 1.044 6 T CA -0.435 61.681 62.100 0.025 0.000 1.023 6 T CB 1.107 70.064 68.868 0.149 0.000 1.123 6 T HN 0.587 nan 8.240 nan 0.000 0.512 7 W N -0.241 121.143 121.300 0.140 0.000 2.359 7 W HA -0.114 4.546 4.660 0.000 0.000 0.275 7 W C 2.396 179.039 176.519 0.207 0.000 1.217 7 W CA 1.372 58.836 57.345 0.199 0.000 1.196 7 W CB -0.176 29.474 29.460 0.316 0.000 1.129 7 W HN 0.967 nan 8.180 nan 0.000 0.566 8 H N 0.031 119.292 119.070 0.319 0.000 2.317 8 H HA -0.109 4.447 4.556 0.000 0.000 0.304 8 H C 1.779 177.179 175.328 0.120 0.000 1.067 8 H CA 2.048 58.214 56.048 0.198 0.000 1.352 8 H CB -0.609 29.231 29.762 0.130 0.000 1.398 8 H HN -0.183 nan 8.280 nan 0.000 0.510 9 D N -0.174 120.185 120.400 -0.069 0.000 2.239 9 D HA -0.146 4.494 4.640 0.000 0.000 0.202 9 D C 2.186 178.387 176.300 -0.165 0.000 0.993 9 D CA 1.643 55.531 54.000 -0.186 0.000 0.874 9 D CB -0.081 40.651 40.800 -0.114 0.000 0.922 9 D HN 0.478 nan 8.370 nan 0.000 0.464 10 V N -2.285 117.589 119.914 -0.067 0.000 2.795 10 V HA 0.105 4.225 4.120 0.000 0.000 0.243 10 V C 1.568 177.711 176.094 0.081 0.000 1.069 10 V CA 0.419 62.697 62.300 -0.035 0.000 1.089 10 V CB -0.326 31.488 31.823 -0.015 0.000 0.756 10 V HN -0.033 nan 8.190 nan 0.000 0.471 11 L N 1.284 122.607 121.223 0.166 0.000 3.084 11 L HA 0.625 4.965 4.340 0.000 0.000 0.238 11 L C 1.849 178.771 176.870 0.087 0.000 1.327 11 L CA 0.497 55.438 54.840 0.169 0.000 1.094 11 L CB 0.426 42.662 42.059 0.295 0.000 1.477 11 L HN 0.251 nan 8.230 nan 0.000 0.514 12 A N -0.352 122.427 122.820 -0.067 0.000 2.123 12 A HA -0.016 4.305 4.320 0.000 0.000 0.214 12 A C 1.916 179.493 177.584 -0.012 0.000 1.152 12 A CA 0.933 52.889 52.037 -0.135 0.000 0.728 12 A CB 0.066 18.812 19.000 -0.424 0.000 0.814 12 A HN 0.567 nan 8.150 nan 0.000 0.464 13 E N -1.289 118.905 120.200 -0.009 0.000 2.330 13 E HA 0.007 4.357 4.350 0.000 0.000 0.200 13 E C 1.664 178.254 176.600 -0.017 0.000 0.922 13 E CA 0.322 56.724 56.400 0.002 0.000 0.935 13 E CB -0.031 29.678 29.700 0.016 0.000 0.917 13 E HN 0.385 nan 8.360 nan 0.000 0.491 14 E N 1.947 122.138 120.200 -0.017 0.000 2.153 14 E HA -0.120 4.230 4.350 0.000 0.000 0.194 14 E C 1.471 177.850 176.600 -0.367 0.000 0.988 14 E CA 1.081 57.449 56.400 -0.054 0.000 0.811 14 E CB 0.103 29.843 29.700 0.067 0.000 0.746 14 E HN 0.055 nan 8.360 nan 0.000 0.466 15 K N -0.345 119.792 120.400 -0.439 0.000 2.283 15 K HA -0.101 4.219 4.320 0.000 0.000 0.202 15 K C 0.983 177.480 176.600 -0.172 0.000 1.048 15 K CA 0.850 56.671 56.287 -0.777 0.000 0.948 15 K CB 0.082 32.387 32.500 -0.324 0.000 0.742 15 K HN 0.134 nan 8.250 nan 0.000 0.458 16 Q N 0.144 119.895 119.800 -0.082 0.000 2.189 16 Q HA 0.129 4.469 4.340 0.000 0.000 0.221 16 Q C -0.333 175.666 176.000 -0.001 0.000 0.848 16 Q CA -0.096 55.712 55.803 0.007 0.000 1.007 16 Q CB 0.983 29.733 28.738 0.020 0.000 1.116 16 Q HN 0.105 nan 8.270 nan 0.000 0.481 17 Q N 0.687 120.461 119.800 -0.044 0.000 2.227 17 Q HA 0.174 4.514 4.340 0.000 0.000 0.245 17 Q C -1.600 174.390 176.000 -0.016 0.000 0.926 17 Q CA -2.103 53.695 55.803 -0.008 0.000 0.895 17 Q CB 1.150 29.913 28.738 0.042 0.000 1.230 17 Q HN 0.055 nan 8.270 nan 0.000 0.450 18 P HA -0.223 nan 4.420 nan 0.000 0.217 18 P C 1.027 178.365 177.300 0.063 0.000 1.148 18 P CA 1.737 64.869 63.100 0.053 0.000 0.834 18 P CB -0.195 31.552 31.700 0.078 0.000 0.783 19 Y N -1.635 118.697 120.300 0.053 0.000 2.206 19 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 19 Y C 2.362 178.274 175.900 0.020 0.000 1.123 19 Y CA 0.491 58.608 58.100 0.028 0.000 1.142 19 Y CB -1.730 36.759 38.460 0.048 0.000 1.006 19 Y HN -0.195 nan 8.280 nan 0.000 0.518 20 F N 1.045 120.391 119.950 -1.007 0.000 2.202 20 F HA -0.149 4.378 4.527 0.000 0.000 0.301 20 F C 1.714 177.241 175.800 -0.455 0.000 1.082 20 F CA 1.463 58.990 58.000 -0.787 0.000 1.313 20 F CB -0.365 38.138 39.000 -0.829 0.000 1.024 20 F HN 0.150 nan 8.300 nan 0.000 0.495 21 L N 0.060 121.164 121.223 -0.199 0.000 2.072 21 L HA -0.190 4.150 4.340 0.000 0.000 0.205 21 L C 1.967 178.679 176.870 -0.263 0.000 1.079 21 L CA 1.770 56.480 54.840 -0.218 0.000 0.752 21 L CB -0.796 41.213 42.059 -0.083 0.000 0.906 21 L HN 0.059 nan 8.230 nan 0.000 0.436 22 N N -1.435 117.144 118.700 -0.202 0.000 2.381 22 N HA -0.143 4.597 4.740 0.000 0.000 0.182 22 N C 1.442 176.781 175.510 -0.285 0.000 1.025 22 N CA 1.400 54.337 53.050 -0.188 0.000 0.888 22 N CB 0.028 38.450 38.487 -0.108 0.000 0.965 22 N HN 0.265 nan 8.380 nan 0.000 0.438 23 T N 0.222 114.519 114.554 -0.428 0.000 2.962 23 T HA -0.010 4.340 4.350 0.000 0.000 0.270 23 T C 1.403 175.730 174.700 -0.623 0.000 1.088 23 T CA 0.569 62.285 62.100 -0.640 0.000 1.127 23 T CB 0.098 68.314 68.868 -1.087 0.000 0.883 23 T HN 0.078 nan 8.240 nan 0.000 0.493 24 L N 0.698 121.606 121.223 -0.526 0.000 2.221 24 L HA 0.246 4.586 4.340 0.000 0.000 0.202 24 L C 2.520 179.243 176.870 -0.245 0.000 1.074 24 L CA 1.346 55.956 54.840 -0.384 0.000 0.795 24 L CB -1.220 40.599 42.059 -0.398 0.000 0.960 24 L HN 0.204 nan 8.230 nan 0.000 0.458 25 Q N -1.141 118.531 119.800 -0.214 0.000 2.297 25 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 25 Q C 1.915 177.834 176.000 -0.136 0.000 0.962 25 Q CA 1.318 57.034 55.803 -0.146 0.000 0.879 25 Q CB 0.198 28.866 28.738 -0.116 0.000 0.947 25 Q HN 0.434 nan 8.270 nan 0.000 0.462 26 T N 0.223 114.673 114.554 -0.173 0.000 2.612 26 T HA -0.112 4.238 4.350 0.000 0.000 0.259 26 T C 1.954 176.566 174.700 -0.146 0.000 1.065 26 T CA 1.417 63.427 62.100 -0.151 0.000 1.167 26 T CB -0.206 68.552 68.868 -0.182 0.000 0.863 26 T HN 0.037 nan 8.240 nan 0.000 0.407 27 V N 2.134 121.919 119.914 -0.216 0.000 2.324 27 V HA -0.240 3.880 4.120 0.000 0.000 0.250 27 V C 2.857 178.889 176.094 -0.104 0.000 1.060 27 V CA 1.887 64.071 62.300 -0.192 0.000 1.042 27 V CB -1.432 30.238 31.823 -0.255 0.000 0.650 27 V HN 0.573 nan 8.190 nan 0.000 0.450 28 A N 0.071 122.825 122.820 -0.111 0.000 1.884 28 A HA -0.314 4.006 4.320 0.000 0.000 0.219 28 A C 2.486 180.036 177.584 -0.057 0.000 1.197 28 A CA 2.862 54.853 52.037 -0.077 0.000 0.637 28 A CB -1.023 17.925 19.000 -0.088 0.000 0.827 28 A HN 0.545 nan 8.150 nan 0.000 0.450 29 S N -0.477 115.186 115.700 -0.062 0.000 2.368 29 S HA -0.159 4.311 4.470 0.000 0.000 0.225 29 S C 1.851 176.431 174.600 -0.032 0.000 1.030 29 S CA 1.276 59.450 58.200 -0.045 0.000 0.999 29 S CB -0.410 62.762 63.200 -0.047 0.000 0.844 29 S HN 0.637 nan 8.310 nan 0.000 0.459 30 E N 1.155 121.335 120.200 -0.032 0.000 2.086 30 E HA -0.217 4.133 4.350 0.000 0.000 0.200 30 E C 2.328 178.924 176.600 -0.007 0.000 1.012 30 E CA 1.117 57.513 56.400 -0.006 0.000 0.812 30 E CB -0.227 29.486 29.700 0.021 0.000 0.743 30 E HN 0.462 nan 8.360 nan 0.000 0.453 31 R N 0.136 120.627 120.500 -0.015 0.000 2.073 31 R HA -0.196 4.144 4.340 0.000 0.000 0.234 31 R C 2.850 179.139 176.300 -0.018 0.000 1.134 31 R CA 1.973 58.062 56.100 -0.017 0.000 0.952 31 R CB -0.795 29.494 30.300 -0.018 0.000 0.850 31 R HN 0.249 nan 8.270 nan 0.000 0.433 32 Q N 0.936 120.724 119.800 -0.020 0.000 2.029 32 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 32 Q C 1.884 177.875 176.000 -0.015 0.000 0.999 32 Q CA 2.187 57.979 55.803 -0.018 0.000 0.857 32 Q CB -1.310 27.416 28.738 -0.020 0.000 0.926 32 Q HN 0.547 nan 8.270 nan 0.000 0.415 33 S N -0.044 115.647 115.700 -0.015 0.000 2.988 33 S HA 0.306 4.776 4.470 0.000 0.000 0.237 33 S C 1.522 176.115 174.600 -0.012 0.000 0.989 33 S CA 0.954 59.147 58.200 -0.012 0.000 1.054 33 S CB -1.468 61.726 63.200 -0.011 0.000 0.818 33 S HN 2.039 nan 8.310 nan 0.000 0.526 34 G N -0.109 108.683 108.800 -0.014 0.000 2.258 34 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 34 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 34 G C -0.018 174.869 174.900 -0.021 0.000 1.021 34 G CA 0.246 45.335 45.100 -0.017 0.000 0.798 34 G HN 0.924 nan 8.290 nan 0.000 0.507 35 V N 1.411 121.314 119.914 -0.019 0.000 2.339 35 V HA 0.331 4.451 4.120 0.000 0.000 0.261 35 V C 1.057 177.125 176.094 -0.044 0.000 1.058 35 V CA -0.010 62.278 62.300 -0.020 0.000 0.897 35 V CB 1.029 32.855 31.823 0.006 0.000 1.052 35 V HN 0.315 nan 8.190 nan 0.000 0.480 36 T N 7.251 121.755 114.554 -0.083 0.000 2.784 36 T HA 0.352 4.702 4.350 0.000 0.000 0.291 36 T C -0.039 174.517 174.700 -0.240 0.000 0.942 36 T CA 0.635 62.631 62.100 -0.173 0.000 1.161 36 T CB -0.252 68.486 68.868 -0.216 0.000 0.885 36 T HN 0.378 nan 8.240 nan 0.000 0.534 37 I N 3.887 124.334 120.570 -0.205 0.000 2.378 37 I HA 0.375 4.545 4.170 0.000 0.000 0.291 37 I C -0.789 175.264 176.117 -0.107 0.000 0.992 37 I CA -0.869 60.376 61.300 -0.092 0.000 1.154 37 I CB 1.260 39.324 38.000 0.106 0.000 1.315 37 I HN 0.493 nan 8.210 nan 0.000 0.448 38 Y N 7.363 127.749 120.300 0.143 0.000 2.361 38 Y HA 0.542 5.092 4.550 0.000 0.000 0.332 38 Y C -2.294 173.674 175.900 0.114 0.000 1.101 38 Y CA -2.726 55.446 58.100 0.121 0.000 1.137 38 Y CB 0.988 39.521 38.460 0.121 0.000 1.207 38 Y HN 0.323 nan 8.280 nan 0.000 0.463 39 P HA 0.363 nan 4.420 nan 0.000 0.285 39 P C -2.762 174.672 177.300 0.224 0.000 1.280 39 P CA -2.348 60.937 63.100 0.307 0.000 0.862 39 P CB 0.812 32.633 31.700 0.203 0.000 1.153 40 P HA -0.054 nan 4.420 nan 0.000 0.266 40 P C 1.123 178.492 177.300 0.116 0.000 1.186 40 P CA 0.338 63.528 63.100 0.150 0.000 0.767 40 P CB 0.258 32.048 31.700 0.150 0.000 0.820 41 Q N 3.772 123.623 119.800 0.085 0.000 2.047 41 Q HA -0.272 4.069 4.340 0.000 0.000 0.211 41 Q C 1.917 177.959 176.000 0.069 0.000 1.005 41 Q CA 2.583 58.428 55.803 0.070 0.000 0.866 41 Q CB -0.804 27.955 28.738 0.034 0.000 0.938 41 Q HN 0.603 nan 8.270 nan 0.000 0.414 42 K N -0.782 119.650 120.400 0.054 0.000 2.218 42 K HA -0.174 4.146 4.320 0.000 0.000 0.205 42 K C 1.379 178.017 176.600 0.063 0.000 1.046 42 K CA 1.805 58.115 56.287 0.039 0.000 0.933 42 K CB -0.185 32.342 32.500 0.045 0.000 0.728 42 K HN 0.078 nan 8.250 nan 0.000 0.454 43 D N 0.760 121.219 120.400 0.098 0.000 2.213 43 D HA -0.033 4.607 4.640 0.000 0.000 0.205 43 D C 1.947 178.304 176.300 0.096 0.000 0.961 43 D CA 0.721 54.784 54.000 0.105 0.000 0.853 43 D CB 0.132 41.017 40.800 0.142 0.000 0.967 43 D HN 0.085 nan 8.370 nan 0.000 0.496 44 V N 0.332 120.324 119.914 0.129 0.000 2.418 44 V HA -0.262 3.859 4.120 0.000 0.000 0.258 44 V C 1.450 177.543 176.094 -0.002 0.000 1.088 44 V CA 1.447 63.794 62.300 0.079 0.000 1.091 44 V CB -0.736 31.183 31.823 0.161 0.000 0.669 44 V HN 0.201 nan 8.190 nan 0.000 0.461 45 F N -0.597 119.260 119.950 -0.155 0.000 2.791 45 F HA 0.340 4.867 4.527 0.000 0.000 0.308 45 F C 1.502 177.229 175.800 -0.123 0.000 1.138 45 F CA -0.529 57.368 58.000 -0.172 0.000 1.294 45 F CB -0.217 38.638 39.000 -0.241 0.000 0.975 45 F HN 0.007 nan 8.300 nan 0.000 0.512 46 N N 1.466 120.163 118.700 -0.004 0.000 2.205 46 N HA -0.199 4.541 4.740 0.000 0.000 0.186 46 N C 2.128 177.432 175.510 -0.344 0.000 1.015 46 N CA 1.365 54.241 53.050 -0.289 0.000 0.862 46 N CB -0.183 38.219 38.487 -0.142 0.000 0.986 46 N HN 0.370 nan 8.380 nan 0.000 0.429 47 A N -0.254 122.573 122.820 0.012 0.000 1.930 47 A HA -0.041 4.279 4.320 0.000 0.000 0.217 47 A C 1.886 179.460 177.584 -0.016 0.000 1.175 47 A CA 0.897 52.975 52.037 0.069 0.000 0.627 47 A CB -0.841 18.176 19.000 0.029 0.000 0.815 47 A HN 0.278 nan 8.150 nan 0.000 0.443 48 F N -0.118 119.722 119.950 -0.182 0.000 2.293 48 F HA -0.097 4.430 4.527 0.000 0.000 0.300 48 F C 2.585 178.329 175.800 -0.094 0.000 1.086 48 F CA 1.181 59.028 58.000 -0.255 0.000 1.375 48 F CB -0.109 38.685 39.000 -0.342 0.000 1.045 48 F HN 0.123 nan 8.300 nan 0.000 0.516 49 R N -0.367 120.107 120.500 -0.044 0.000 2.062 49 R HA -0.117 4.223 4.340 0.000 0.000 0.231 49 R C 1.855 178.080 176.300 -0.125 0.000 1.136 49 R CA 1.583 57.560 56.100 -0.205 0.000 0.948 49 R CB -0.693 29.254 30.300 -0.587 0.000 0.845 49 R HN 0.214 nan 8.270 nan 0.000 0.430 50 F N 0.342 120.369 119.950 0.127 0.000 2.512 50 F HA 0.085 4.612 4.527 0.000 0.000 0.296 50 F C 0.704 176.574 175.800 0.117 0.000 1.110 50 F CA 0.412 58.476 58.000 0.106 0.000 1.446 50 F CB -0.061 38.985 39.000 0.077 0.000 1.092 50 F HN -0.199 nan 8.300 nan 0.000 0.554 51 T N 0.403 115.115 114.554 0.264 0.000 2.864 51 T HA 0.332 4.682 4.350 0.000 0.000 0.299 51 T C -0.516 174.421 174.700 0.395 0.000 1.011 51 T CA -0.627 61.624 62.100 0.253 0.000 0.975 51 T CB 1.960 70.940 68.868 0.187 0.000 0.962 51 T HN -0.159 nan 8.240 nan 0.000 0.448 52 E N 2.162 122.553 120.200 0.317 0.000 2.349 52 E HA 0.274 4.625 4.350 0.000 0.000 0.262 52 E C 1.019 177.616 176.600 -0.005 0.000 1.088 52 E CA -0.822 55.760 56.400 0.305 0.000 0.899 52 E CB 0.625 30.393 29.700 0.114 0.000 1.044 52 E HN 0.485 nan 8.360 nan 0.000 0.420 53 L N 2.720 123.322 121.223 -1.035 0.000 2.127 53 L HA -0.036 4.304 4.340 0.000 0.000 0.211 53 L C 1.264 177.831 176.870 -0.505 0.000 1.089 53 L CA 2.063 56.118 54.840 -1.309 0.000 0.757 53 L CB -0.565 40.179 42.059 -2.192 0.000 0.899 53 L HN 0.740 nan 8.230 nan 0.000 0.434 54 G N -1.354 107.235 108.800 -0.352 0.000 3.279 54 G HA2 -0.074 3.886 3.960 0.000 0.000 0.230 54 G HA3 -0.074 3.886 3.960 0.000 0.000 0.230 54 G C 0.608 175.452 174.900 -0.094 0.000 1.230 54 G CA 0.070 45.062 45.100 -0.180 0.000 0.891 54 G HN 0.426 nan 8.290 nan 0.000 0.518 55 D N -0.685 119.672 120.400 -0.071 0.000 2.401 55 D HA 0.050 4.690 4.640 0.000 0.000 0.269 55 D C 1.121 177.416 176.300 -0.009 0.000 1.117 55 D CA -0.049 53.942 54.000 -0.015 0.000 0.829 55 D CB 1.238 42.058 40.800 0.033 0.000 1.350 55 D HN 0.035 nan 8.370 nan 0.000 0.529 56 V N 1.505 121.411 119.914 -0.013 0.000 3.239 56 V HA -0.102 4.018 4.120 0.000 0.000 0.297 56 V C 1.445 177.513 176.094 -0.044 0.000 1.206 56 V CA 0.992 63.283 62.300 -0.016 0.000 1.325 56 V CB 0.997 32.801 31.823 -0.031 0.000 0.981 56 V HN 0.064 nan 8.190 nan 0.000 0.513 57 K N 0.514 120.875 120.400 -0.064 0.000 2.864 57 K HA 0.384 4.704 4.320 0.000 0.000 0.192 57 K C -0.556 175.989 176.600 -0.092 0.000 1.576 57 K CA 0.371 56.622 56.287 -0.061 0.000 1.283 57 K CB 1.610 34.069 32.500 -0.067 0.000 1.778 57 K HN 0.504 nan 8.250 nan 0.000 0.611 58 V N 1.174 121.022 119.914 -0.110 0.000 3.012 58 V HA 0.529 4.649 4.120 0.000 0.000 0.307 58 V C -1.974 174.046 176.094 -0.125 0.000 1.166 58 V CA -0.642 61.578 62.300 -0.134 0.000 0.974 58 V CB 2.247 34.069 31.823 -0.001 0.000 1.040 58 V HN -0.152 nan 8.190 nan 0.000 0.428 59 V N 7.200 126.993 119.914 -0.202 0.000 2.407 59 V HA 0.544 4.664 4.120 0.000 0.000 0.291 59 V C -0.167 175.889 176.094 -0.063 0.000 1.018 59 V CA -0.360 61.883 62.300 -0.096 0.000 0.842 59 V CB 1.475 33.244 31.823 -0.089 0.000 0.996 59 V HN 0.733 nan 8.190 nan 0.000 0.426 60 I N 5.928 126.485 120.570 -0.022 0.000 2.328 60 I HA 0.339 4.509 4.170 0.000 0.000 0.287 60 I C -0.646 175.476 176.117 0.007 0.000 1.012 60 I CA -0.548 60.684 61.300 -0.114 0.000 1.195 60 I CB 1.512 39.491 38.000 -0.035 0.000 1.350 60 I HN 0.379 nan 8.210 nan 0.000 0.464 61 L N 6.052 127.245 121.223 -0.050 0.000 2.290 61 L HA 0.493 4.833 4.340 0.000 0.000 0.284 61 L C 0.778 177.721 176.870 0.122 0.000 1.078 61 L CA 0.400 55.256 54.840 0.028 0.000 0.815 61 L CB 1.195 43.245 42.059 -0.016 0.000 1.162 61 L HN 0.609 nan 8.230 nan 0.000 0.435 62 G N 1.742 110.554 108.800 0.019 0.000 2.509 62 G HA2 0.442 4.403 3.960 0.000 0.000 0.328 62 G HA3 0.442 4.403 3.960 0.000 0.000 0.328 62 G C -0.179 174.686 174.900 -0.057 0.000 1.194 62 G CA -0.271 44.741 45.100 -0.147 0.000 0.967 62 G HN 0.577 nan 8.290 nan 0.000 0.488 63 Q N -0.883 118.878 119.800 -0.066 0.000 2.205 63 Q HA 0.194 4.534 4.340 0.000 0.000 0.193 63 Q C -0.390 175.541 176.000 -0.115 0.000 0.995 63 Q CA 0.425 56.249 55.803 0.034 0.000 0.842 63 Q CB 0.380 29.174 28.738 0.092 0.000 0.941 63 Q HN 0.558 nan 8.270 nan 0.000 0.515 64 D N 0.377 120.664 120.400 -0.189 0.000 2.481 64 D HA 0.355 4.995 4.640 0.000 0.000 0.244 64 D C -2.574 173.616 176.300 -0.184 0.000 1.057 64 D CA -1.961 51.919 54.000 -0.200 0.000 0.848 64 D CB 1.965 42.610 40.800 -0.258 0.000 1.388 64 D HN 0.040 nan 8.370 nan 0.000 0.475 65 P HA 0.024 nan 4.420 nan 0.000 0.272 65 P C -0.909 176.370 177.300 -0.035 0.000 1.254 65 P CA -0.055 62.950 63.100 -0.158 0.000 0.795 65 P CB 0.291 31.967 31.700 -0.039 0.000 1.022 66 Y N 0.223 120.515 120.300 -0.013 0.000 2.613 66 Y HA 0.096 4.646 4.550 0.000 0.000 0.354 66 Y C 1.708 177.540 175.900 -0.112 0.000 1.063 66 Y CA 0.024 58.059 58.100 -0.108 0.000 1.384 66 Y CB -1.240 37.128 38.460 -0.152 0.000 1.199 66 Y HN 0.476 nan 8.280 nan 0.000 0.517 67 H N -0.225 118.978 119.070 0.222 0.000 2.570 67 H HA 0.158 4.714 4.556 0.000 0.000 0.280 67 H C 0.943 176.421 175.328 0.250 0.000 1.038 67 H CA 0.113 56.334 56.048 0.287 0.000 1.186 67 H CB -0.045 29.832 29.762 0.192 0.000 1.339 67 H HN 0.570 nan 8.280 nan 0.000 0.615 68 G N 0.963 109.647 108.800 -0.193 0.000 2.389 68 G HA2 0.387 4.347 3.960 0.000 0.000 0.317 68 G HA3 0.387 4.347 3.960 0.000 0.000 0.317 68 G C -2.481 172.182 174.900 -0.395 0.000 1.137 68 G CA -1.850 43.138 45.100 -0.187 0.000 0.870 68 G HN 0.092 nan 8.290 nan 0.000 0.496 69 P HA 0.079 nan 4.420 nan 0.000 0.272 69 P C 1.245 178.362 177.300 -0.306 0.000 1.248 69 P CA 0.987 63.909 63.100 -0.297 0.000 0.799 69 P CB 0.452 32.170 31.700 0.030 0.000 0.997 70 G N -0.278 108.387 108.800 -0.224 0.000 2.279 70 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 70 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 70 G C 0.947 175.751 174.900 -0.161 0.000 0.992 70 G CA 1.321 46.334 45.100 -0.145 0.000 0.656 70 G HN 0.628 nan 8.290 nan 0.000 0.551 71 Q N 0.288 119.951 119.800 -0.228 0.000 1.868 71 Q HA 0.502 4.842 4.340 0.000 0.000 0.233 71 Q C 2.004 178.017 176.000 0.021 0.000 0.967 71 Q CA 0.229 55.954 55.803 -0.131 0.000 0.863 71 Q CB -0.240 28.379 28.738 -0.199 0.000 0.907 71 Q HN 0.825 nan 8.270 nan 0.000 0.442 72 A N 1.582 124.452 122.820 0.084 0.000 2.615 72 A HA -0.072 4.248 4.320 0.000 0.000 0.230 72 A C 0.184 177.921 177.584 0.255 0.000 1.062 72 A CA 1.386 53.535 52.037 0.187 0.000 0.758 72 A CB -0.367 18.704 19.000 0.119 0.000 0.995 72 A HN 0.837 nan 8.150 nan 0.000 0.511 73 H N -1.123 118.015 119.070 0.115 0.000 3.514 73 H HA 0.449 5.006 4.556 0.000 0.000 0.268 73 H C 0.632 176.066 175.328 0.176 0.000 1.134 73 H CA 0.253 56.392 56.048 0.151 0.000 1.071 73 H CB -0.284 29.588 29.762 0.183 0.000 2.519 73 H HN 1.737 nan 8.280 nan 0.000 0.792 74 G N 0.800 109.611 108.800 0.020 0.000 2.612 74 G HA2 -0.189 3.771 3.960 0.000 0.000 0.200 74 G HA3 -0.189 3.771 3.960 0.000 0.000 0.200 74 G C -0.560 174.321 174.900 -0.031 0.000 1.053 74 G CA -0.111 44.965 45.100 -0.040 0.000 0.707 74 G HN 0.211 nan 8.290 nan 0.000 0.497 75 L N 1.670 122.877 121.223 -0.027 0.000 2.329 75 L HA 0.893 5.233 4.340 0.000 0.000 0.279 75 L C 0.926 177.847 176.870 0.083 0.000 1.014 75 L CA -0.415 54.460 54.840 0.058 0.000 0.814 75 L CB 1.311 43.442 42.059 0.120 0.000 1.257 75 L HN 0.706 nan 8.230 nan 0.000 0.424 76 A N 2.007 124.869 122.820 0.070 0.000 2.603 76 A HA 0.233 4.553 4.320 0.000 0.000 0.235 76 A C 0.776 178.515 177.584 0.258 0.000 1.035 76 A CA 0.501 52.564 52.037 0.044 0.000 0.755 76 A CB -0.869 18.211 19.000 0.132 0.000 0.954 76 A HN 0.795 nan 8.150 nan 0.000 0.511 77 F N 0.595 120.536 119.950 -0.015 0.000 2.666 77 F HA -0.275 4.252 4.527 0.000 0.000 0.562 77 F C 1.546 177.465 175.800 0.199 0.000 0.509 77 F CA 1.756 59.814 58.000 0.097 0.000 0.743 77 F CB -1.610 37.466 39.000 0.127 0.000 1.600 77 F HN 0.527 nan 8.300 nan 0.000 0.255 78 S N 1.832 117.739 115.700 0.344 0.000 2.711 78 S HA 0.335 4.805 4.470 0.000 0.000 0.335 78 S C 0.395 175.199 174.600 0.341 0.000 1.175 78 S CA -0.005 58.376 58.200 0.302 0.000 1.372 78 S CB -0.481 62.913 63.200 0.323 0.000 1.337 78 S HN 0.312 nan 8.310 nan 0.000 0.572 79 V N 3.703 123.762 119.914 0.242 0.000 3.385 79 V HA 0.483 4.603 4.120 0.000 0.000 0.301 79 V C 0.824 176.906 176.094 -0.020 0.000 1.082 79 V CA -0.953 61.425 62.300 0.129 0.000 1.085 79 V CB 0.346 32.181 31.823 0.021 0.000 1.152 79 V HN 0.625 nan 8.190 nan 0.000 0.465 80 R N 1.076 121.490 120.500 -0.142 0.000 2.543 80 R HA 0.437 4.777 4.340 0.000 0.000 0.268 80 R C -2.454 173.779 176.300 -0.111 0.000 1.067 80 R CA -1.663 54.295 56.100 -0.236 0.000 1.142 80 R CB 0.601 30.743 30.300 -0.263 0.000 1.110 80 R HN 0.560 nan 8.270 nan 0.000 0.549 81 P HA -0.010 nan 4.420 nan 0.000 0.268 81 P C 0.368 177.619 177.300 -0.082 0.000 1.208 81 P CA 0.800 63.822 63.100 -0.130 0.000 0.777 81 P CB 0.689 32.219 31.700 -0.283 0.000 0.875 82 G N 2.047 110.832 108.800 -0.025 0.000 3.078 82 G HA2 -0.274 3.686 3.960 0.000 0.000 0.227 82 G HA3 -0.274 3.686 3.960 0.000 0.000 0.227 82 G C 0.164 175.051 174.900 -0.021 0.000 1.306 82 G CA 0.048 45.134 45.100 -0.023 0.000 0.841 82 G HN 0.554 nan 8.290 nan 0.000 0.530 83 I N 3.357 123.900 120.570 -0.044 0.000 2.769 83 I HA 0.413 4.583 4.170 0.000 0.000 0.285 83 I C 1.588 177.676 176.117 -0.049 0.000 1.173 83 I CA -0.197 61.067 61.300 -0.059 0.000 1.389 83 I CB -1.035 36.912 38.000 -0.089 0.000 1.404 83 I HN 0.969 nan 8.210 nan 0.000 0.544 84 A N 7.903 130.691 122.820 -0.053 0.000 2.610 84 A HA -0.072 4.248 4.320 0.000 0.000 0.250 84 A C 0.618 178.162 177.584 -0.067 0.000 0.978 84 A CA 0.067 52.075 52.037 -0.049 0.000 0.827 84 A CB -0.554 18.409 19.000 -0.062 0.000 0.867 84 A HN 0.641 nan 8.150 nan 0.000 0.495 85 I N 5.379 125.930 120.570 -0.032 0.000 2.664 85 I HA 0.086 4.256 4.170 0.000 0.000 0.284 85 I C -1.695 174.365 176.117 -0.095 0.000 1.154 85 I CA -1.024 60.241 61.300 -0.058 0.000 1.402 85 I CB 0.266 38.252 38.000 -0.023 0.000 1.395 85 I HN 0.453 nan 8.210 nan 0.000 0.545 86 P HA 0.164 nan 4.420 nan 0.000 0.275 86 P C -2.075 175.179 177.300 -0.076 0.000 1.227 86 P CA -1.574 61.443 63.100 -0.138 0.000 0.781 86 P CB 0.138 31.692 31.700 -0.243 0.000 0.906 87 P HA -0.247 nan 4.420 nan 0.000 0.219 87 P C 1.541 178.811 177.300 -0.050 0.000 1.153 87 P CA 1.820 64.906 63.100 -0.024 0.000 0.865 87 P CB -0.116 31.585 31.700 0.002 0.000 0.788 88 S N -1.148 114.549 115.700 -0.005 0.000 2.345 88 S HA -0.131 4.339 4.470 0.000 0.000 0.220 88 S C 1.747 176.248 174.600 -0.166 0.000 1.031 88 S CA 1.053 59.237 58.200 -0.026 0.000 0.996 88 S CB -1.094 62.269 63.200 0.271 0.000 0.882 88 S HN 0.066 nan 8.310 nan 0.000 0.445 89 L N 1.810 122.970 121.223 -0.106 0.000 2.017 89 L HA -0.041 4.299 4.340 0.000 0.000 0.208 89 L C 2.058 178.676 176.870 -0.419 0.000 1.073 89 L CA 1.446 56.090 54.840 -0.327 0.000 0.745 89 L CB -0.829 40.992 42.059 -0.396 0.000 0.894 89 L HN 0.226 nan 8.230 nan 0.000 0.432 90 L N 0.502 121.561 121.223 -0.274 0.000 2.030 90 L HA -0.345 3.995 4.340 0.000 0.000 0.222 90 L C 2.292 179.153 176.870 -0.015 0.000 1.082 90 L CA 2.217 56.984 54.840 -0.120 0.000 0.785 90 L CB -1.434 40.612 42.059 -0.021 0.000 0.895 90 L HN 0.466 nan 8.230 nan 0.000 0.439 91 N N -1.122 117.530 118.700 -0.080 0.000 2.104 91 N HA -0.197 4.543 4.740 0.000 0.000 0.190 91 N C 1.787 177.284 175.510 -0.022 0.000 1.024 91 N CA 1.883 54.904 53.050 -0.048 0.000 0.853 91 N CB -0.376 37.812 38.487 -0.498 0.000 1.008 91 N HN 0.409 nan 8.380 nan 0.000 0.424 92 M N -0.650 118.848 119.600 -0.170 0.000 2.080 92 M HA -0.180 4.300 4.480 0.000 0.000 0.260 92 M C 1.494 177.866 176.300 0.121 0.000 1.068 92 M CA 1.284 56.633 55.300 0.082 0.000 1.109 92 M CB -0.384 32.180 32.600 -0.060 0.000 1.342 92 M HN 0.111 nan 8.290 nan 0.000 0.405 93 Y N 1.160 121.416 120.300 -0.073 0.000 2.128 93 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 93 Y C 2.337 178.168 175.900 -0.115 0.000 1.154 93 Y CA 1.235 59.258 58.100 -0.129 0.000 1.149 93 Y CB -0.960 37.533 38.460 0.055 0.000 0.976 93 Y HN 0.238 nan 8.280 nan 0.000 0.505 94 K N -0.097 120.462 120.400 0.264 0.000 1.991 94 K HA -0.256 4.064 4.320 0.000 0.000 0.212 94 K C 2.003 178.711 176.600 0.181 0.000 1.049 94 K CA 1.768 58.202 56.287 0.246 0.000 0.932 94 K CB -0.338 32.386 32.500 0.373 0.000 0.717 94 K HN 0.109 nan 8.250 nan 0.000 0.441 95 E N 1.343 121.739 120.200 0.327 0.000 2.233 95 E HA -0.203 4.148 4.350 0.000 0.000 0.199 95 E C 1.705 178.314 176.600 0.015 0.000 1.004 95 E CA 1.208 57.732 56.400 0.207 0.000 0.819 95 E CB -0.182 29.561 29.700 0.072 0.000 0.738 95 E HN 0.227 nan 8.360 nan 0.000 0.478 96 L N 0.203 121.279 121.223 -0.243 0.000 2.049 96 L HA -0.051 4.289 4.340 0.000 0.000 0.203 96 L C 2.451 179.093 176.870 -0.380 0.000 1.074 96 L CA 1.541 56.007 54.840 -0.624 0.000 0.749 96 L CB -0.387 40.710 42.059 -1.602 0.000 0.907 96 L HN 0.111 nan 8.230 nan 0.000 0.439 97 E N 0.178 120.214 120.200 -0.275 0.000 2.233 97 E HA -0.254 4.096 4.350 0.000 0.000 0.199 97 E C 1.670 178.312 176.600 0.069 0.000 1.004 97 E CA 1.748 58.198 56.400 0.083 0.000 0.819 97 E CB -0.281 29.525 29.700 0.177 0.000 0.738 97 E HN 0.639 nan 8.360 nan 0.000 0.478 98 N N -0.326 118.390 118.700 0.027 0.000 2.182 98 N HA -0.103 4.638 4.740 0.000 0.000 0.186 98 N C 2.040 177.568 175.510 0.029 0.000 1.036 98 N CA 1.621 54.689 53.050 0.029 0.000 0.850 98 N CB -0.317 38.180 38.487 0.015 0.000 1.010 98 N HN 0.100 nan 8.380 nan 0.000 0.432 99 T N -0.498 114.067 114.554 0.018 0.000 2.821 99 T HA 0.037 4.387 4.350 0.000 0.000 0.267 99 T C 0.825 175.561 174.700 0.060 0.000 1.046 99 T CA 0.747 62.864 62.100 0.028 0.000 1.139 99 T CB -0.421 68.458 68.868 0.018 0.000 0.871 99 T HN 0.061 nan 8.240 nan 0.000 0.454 100 I N 3.036 123.647 120.570 0.069 0.000 2.321 100 I HA 0.357 4.527 4.170 0.000 0.000 0.291 100 I C -2.607 173.600 176.117 0.150 0.000 0.998 100 I CA -3.039 58.339 61.300 0.129 0.000 1.227 100 I CB 1.626 39.728 38.000 0.171 0.000 1.368 100 I HN -0.055 nan 8.210 nan 0.000 0.466 101 P HA 0.042 nan 4.420 nan 0.000 0.265 101 P C 0.949 178.325 177.300 0.125 0.000 1.193 101 P CA 0.551 63.716 63.100 0.108 0.000 0.765 101 P CB 0.629 32.377 31.700 0.081 0.000 0.823 102 G N 2.313 111.175 108.800 0.103 0.000 2.228 102 G HA2 -0.332 3.628 3.960 0.000 0.000 0.270 102 G HA3 -0.332 3.628 3.960 0.000 0.000 0.270 102 G C 0.179 175.133 174.900 0.089 0.000 0.976 102 G CA -0.098 45.048 45.100 0.077 0.000 0.636 102 G HN 0.571 nan 8.290 nan 0.000 0.542 103 F N 2.429 122.389 119.950 0.016 0.000 2.590 103 F HA 0.523 5.050 4.527 0.000 0.000 0.389 103 F C 0.562 176.344 175.800 -0.030 0.000 1.049 103 F CA 0.927 58.926 58.000 -0.001 0.000 1.199 103 F CB 0.899 39.903 39.000 0.007 0.000 1.058 103 F HN 0.040 nan 8.300 nan 0.000 0.556 104 T N 6.845 121.173 114.554 -0.376 0.000 2.886 104 T HA 0.372 4.723 4.350 0.000 0.000 0.292 104 T C -0.513 174.007 174.700 -0.300 0.000 1.012 104 T CA -0.878 61.135 62.100 -0.144 0.000 0.982 104 T CB 0.722 69.528 68.868 -0.104 0.000 1.018 104 T HN 0.648 nan 8.240 nan 0.000 0.451 105 R N 4.614 125.072 120.500 -0.071 0.000 4.082 105 R HA -0.092 4.248 4.340 0.000 0.000 0.210 105 R C -1.643 174.489 176.300 -0.280 0.000 0.488 105 R CA -0.307 55.722 56.100 -0.118 0.000 0.946 105 R CB 0.067 30.369 30.300 0.003 0.000 0.976 105 R HN 0.470 nan 8.270 nan 0.000 0.301 106 P HA -0.157 nan 4.420 nan 0.000 0.220 106 P C 0.506 177.585 177.300 -0.367 0.000 1.148 106 P CA 1.853 64.624 63.100 -0.548 0.000 0.803 106 P CB 0.067 31.235 31.700 -0.886 0.000 0.782 107 N N -2.276 116.297 118.700 -0.211 0.000 2.979 107 N HA -0.189 4.551 4.740 0.000 0.000 0.234 107 N C 0.088 175.642 175.510 0.073 0.000 0.938 107 N CA 1.123 54.161 53.050 -0.022 0.000 0.961 107 N CB -2.874 35.620 38.487 0.013 0.000 1.089 107 N HN 0.748 nan 8.380 nan 0.000 0.576 108 H N -5.367 113.791 119.070 0.146 0.000 3.026 108 H HA 0.647 5.203 4.556 0.000 0.000 0.352 108 H C 0.699 176.164 175.328 0.228 0.000 1.090 108 H CA -0.240 55.894 56.048 0.144 0.000 1.268 108 H CB 1.302 31.123 29.762 0.100 0.000 1.816 108 H HN 0.465 nan 8.280 nan 0.000 0.518 109 G N 1.640 110.613 108.800 0.288 0.000 3.279 109 G HA2 -0.052 3.908 3.960 0.000 0.000 0.230 109 G HA3 -0.052 3.908 3.960 0.000 0.000 0.230 109 G C -0.678 174.368 174.900 0.244 0.000 1.230 109 G CA -0.146 45.070 45.100 0.194 0.000 0.891 109 G HN 0.604 nan 8.290 nan 0.000 0.518 110 Y N 1.313 121.760 120.300 0.246 0.000 2.486 110 Y HA 0.431 4.981 4.550 0.000 0.000 0.348 110 Y C 0.518 176.493 175.900 0.125 0.000 1.000 110 Y CA -1.264 56.896 58.100 0.100 0.000 1.253 110 Y CB 0.576 38.998 38.460 -0.062 0.000 1.140 110 Y HN 0.000 nan 8.280 nan 0.000 0.526 111 L N 5.988 127.059 121.223 -0.253 0.000 3.062 111 L HA 0.247 4.587 4.340 0.000 0.000 0.255 111 L C 1.667 178.320 176.870 -0.362 0.000 1.274 111 L CA -0.044 54.564 54.840 -0.385 0.000 1.047 111 L CB 0.024 41.812 42.059 -0.452 0.000 1.402 111 L HN 0.633 nan 8.230 nan 0.000 0.550 112 E N 1.308 121.056 120.200 -0.753 0.000 2.070 112 E HA -0.217 4.133 4.350 0.000 0.000 0.197 112 E C 1.980 178.434 176.600 -0.243 0.000 1.004 112 E CA 1.994 58.026 56.400 -0.612 0.000 0.805 112 E CB 0.269 29.442 29.700 -0.879 0.000 0.744 112 E HN 0.649 nan 8.360 nan 0.000 0.451 113 S N 0.235 115.856 115.700 -0.132 0.000 2.392 113 S HA -0.207 4.263 4.470 0.000 0.000 0.232 113 S C 1.603 176.336 174.600 0.223 0.000 1.041 113 S CA 1.368 59.609 58.200 0.067 0.000 1.026 113 S CB -0.773 62.516 63.200 0.147 0.000 0.845 113 S HN 0.331 nan 8.310 nan 0.000 0.465 114 W N 2.145 123.435 121.300 -0.017 0.000 2.329 114 W HA 0.098 4.758 4.660 0.000 0.000 0.324 114 W C 3.120 179.636 176.519 -0.005 0.000 1.222 114 W CA 0.143 57.500 57.345 0.021 0.000 1.270 114 W CB -1.543 28.013 29.460 0.160 0.000 1.167 114 W HN 0.390 nan 8.180 nan 0.000 0.467 115 A N 0.084 123.063 122.820 0.265 0.000 2.084 115 A HA -0.179 4.141 4.320 0.000 0.000 0.221 115 A C 1.941 179.608 177.584 0.137 0.000 1.161 115 A CA 1.428 53.579 52.037 0.189 0.000 0.653 115 A CB -0.507 18.624 19.000 0.219 0.000 0.802 115 A HN 0.104 nan 8.150 nan 0.000 0.457 116 R N -0.403 120.144 120.500 0.079 0.000 2.313 116 R HA 0.073 4.413 4.340 0.000 0.000 0.199 116 R C 1.117 177.444 176.300 0.044 0.000 0.958 116 R CA 0.626 56.763 56.100 0.062 0.000 1.047 116 R CB -0.277 30.032 30.300 0.014 0.000 0.955 116 R HN 0.740 nan 8.270 nan 0.000 0.481 117 Q N -1.363 118.450 119.800 0.022 0.000 2.246 117 Q HA 0.195 4.535 4.340 0.000 0.000 0.222 117 Q C 0.411 176.384 176.000 -0.045 0.000 0.851 117 Q CA 0.474 56.256 55.803 -0.036 0.000 0.945 117 Q CB 1.285 29.958 28.738 -0.110 0.000 1.122 117 Q HN 0.422 nan 8.270 nan 0.000 0.508 118 G N 0.300 109.100 108.800 -0.001 0.000 2.227 118 G HA2 -0.171 3.789 3.960 0.000 0.000 0.168 118 G HA3 -0.171 3.789 3.960 0.000 0.000 0.168 118 G C -0.035 174.871 174.900 0.009 0.000 1.006 118 G CA -0.389 44.712 45.100 0.002 0.000 0.684 118 G HN 0.113 nan 8.290 nan 0.000 0.489 119 V N 1.974 121.906 119.914 0.029 0.000 2.405 119 V HA 0.469 4.589 4.120 0.000 0.000 0.264 119 V C 0.741 176.913 176.094 0.131 0.000 1.048 119 V CA -0.252 62.095 62.300 0.078 0.000 0.966 119 V CB 1.269 33.181 31.823 0.149 0.000 1.015 119 V HN 0.403 nan 8.190 nan 0.000 0.477 120 L N 7.543 128.815 121.223 0.082 0.000 2.356 120 L HA 0.365 4.705 4.340 0.000 0.000 0.282 120 L C -0.004 176.908 176.870 0.070 0.000 1.132 120 L CA 0.396 55.268 54.840 0.053 0.000 0.923 120 L CB 0.011 42.075 42.059 0.008 0.000 1.278 120 L HN 0.539 nan 8.230 nan 0.000 0.436 121 L N 6.038 127.335 121.223 0.123 0.000 2.356 121 L HA 0.259 4.599 4.340 0.000 0.000 0.282 121 L C -0.451 176.457 176.870 0.063 0.000 1.132 121 L CA -0.146 54.786 54.840 0.155 0.000 0.923 121 L CB 0.323 42.522 42.059 0.233 0.000 1.278 121 L HN 0.504 nan 8.230 nan 0.000 0.436 122 L N 3.837 125.073 121.223 0.022 0.000 2.298 122 L HA 0.466 4.806 4.340 0.000 0.000 0.284 122 L C -0.263 176.582 176.870 -0.041 0.000 1.013 122 L CA -0.220 54.604 54.840 -0.026 0.000 0.824 122 L CB 1.010 43.032 42.059 -0.062 0.000 1.221 122 L HN 0.364 nan 8.230 nan 0.000 0.418 123 N N 2.300 120.945 118.700 -0.092 0.000 2.514 123 N HA 0.129 4.869 4.740 0.000 0.000 0.277 123 N C 1.151 176.601 175.510 -0.100 0.000 1.126 123 N CA 0.487 53.457 53.050 -0.133 0.000 0.978 123 N CB 1.541 39.904 38.487 -0.208 0.000 1.106 123 N HN 0.767 nan 8.380 nan 0.000 0.461 124 T N -1.751 112.774 114.554 -0.048 0.000 2.897 124 T HA -0.051 4.299 4.350 0.000 0.000 0.271 124 T C 0.755 175.466 174.700 0.018 0.000 1.084 124 T CA 0.783 62.884 62.100 0.000 0.000 1.123 124 T CB -0.013 68.877 68.868 0.036 0.000 0.865 124 T HN 0.208 nan 8.240 nan 0.000 0.496 125 V N 1.970 121.838 119.914 -0.077 0.000 2.531 125 V HA 0.382 4.502 4.120 0.000 0.000 0.301 125 V C 0.729 176.551 176.094 -0.455 0.000 1.034 125 V CA -0.882 61.338 62.300 -0.134 0.000 0.865 125 V CB 1.898 33.720 31.823 -0.001 0.000 0.995 125 V HN 0.331 nan 8.190 nan 0.000 0.424 126 L N 3.420 123.943 121.223 -1.168 0.000 2.591 126 L HA 0.260 4.600 4.340 0.000 0.000 0.228 126 L C 0.705 177.217 176.870 -0.597 0.000 1.133 126 L CA 0.388 54.579 54.840 -1.081 0.000 0.880 126 L CB -0.498 40.569 42.059 -1.654 0.000 1.033 126 L HN 0.860 nan 8.230 nan 0.000 0.450 127 T N -3.228 111.203 114.554 -0.205 0.000 2.885 127 T HA 0.636 4.986 4.350 0.000 0.000 0.322 127 T C -0.927 174.048 174.700 0.457 0.000 1.387 127 T CA -0.659 61.565 62.100 0.207 0.000 1.041 127 T CB 2.771 71.843 68.868 0.341 0.000 1.287 127 T HN -0.175 nan 8.240 nan 0.000 0.491 128 V N 0.435 120.611 119.914 0.437 0.000 3.232 128 V HA 0.747 4.867 4.120 0.000 0.000 0.303 128 V C -1.599 174.524 176.094 0.049 0.000 1.311 128 V CA -1.228 61.167 62.300 0.159 0.000 1.061 128 V CB 2.449 34.359 31.823 0.144 0.000 1.085 128 V HN 1.083 nan 8.190 nan 0.000 0.447 129 R N 2.571 122.953 120.500 -0.197 0.000 2.295 129 R HA 0.722 5.062 4.340 0.000 0.000 0.324 129 R C -0.014 176.294 176.300 0.013 0.000 0.968 129 R CA -0.034 56.005 56.100 -0.102 0.000 0.837 129 R CB 1.613 31.793 30.300 -0.199 0.000 1.133 129 R HN 1.063 nan 8.270 nan 0.000 0.450 130 A N 2.106 124.943 122.820 0.029 0.000 2.602 130 A HA 0.077 4.397 4.320 0.000 0.000 0.257 130 A C 1.557 179.262 177.584 0.200 0.000 0.973 130 A CA 1.385 53.536 52.037 0.190 0.000 0.862 130 A CB -0.717 18.283 19.000 0.000 0.000 0.855 130 A HN 1.071 nan 8.150 nan 0.000 0.492 131 G N 1.545 110.576 108.800 0.385 0.000 2.451 131 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 131 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 131 G C 0.492 175.363 174.900 -0.048 0.000 1.033 131 G CA 0.998 46.288 45.100 0.318 0.000 0.633 131 G HN 1.078 nan 8.290 nan 0.000 0.537 132 Q N 1.586 121.328 119.800 -0.097 0.000 2.348 132 Q HA 0.558 4.899 4.340 0.000 0.000 0.251 132 Q C 0.660 176.452 176.000 -0.346 0.000 1.113 132 Q CA 0.036 55.726 55.803 -0.188 0.000 0.902 132 Q CB 0.811 29.473 28.738 -0.128 0.000 1.333 132 Q HN 0.711 nan 8.270 nan 0.000 0.457 133 A N 2.603 125.155 122.820 -0.447 0.000 2.477 133 A HA -0.006 4.314 4.320 0.000 0.000 0.246 133 A C 0.435 177.981 177.584 -0.063 0.000 1.078 133 A CA 0.108 51.913 52.037 -0.387 0.000 0.770 133 A CB 0.066 18.903 19.000 -0.272 0.000 1.011 133 A HN 1.000 nan 8.150 nan 0.000 0.494 134 H N 0.978 119.974 119.070 -0.122 0.000 2.932 134 H HA -0.253 4.303 4.556 0.000 0.000 0.290 134 H C 1.895 177.188 175.328 -0.058 0.000 1.108 134 H CA 0.980 56.992 56.048 -0.059 0.000 1.172 134 H CB -1.025 28.697 29.762 -0.068 0.000 1.325 134 H HN 1.037 nan 8.280 nan 0.000 0.354 135 S N -0.609 115.056 115.700 -0.058 0.000 2.368 135 S HA -0.224 4.246 4.470 0.000 0.000 0.226 135 S C 1.390 175.926 174.600 -0.106 0.000 1.044 135 S CA 1.876 59.991 58.200 -0.142 0.000 1.062 135 S CB -0.577 62.437 63.200 -0.309 0.000 0.931 135 S HN 0.766 nan 8.310 nan 0.000 0.440 136 H N 2.058 121.160 119.070 0.053 0.000 2.566 136 H HA 0.602 5.158 4.556 0.000 0.000 0.280 136 H C 1.030 176.410 175.328 0.085 0.000 1.042 136 H CA -0.272 55.822 56.048 0.076 0.000 1.168 136 H CB -0.291 29.564 29.762 0.155 0.000 1.340 136 H HN 0.623 nan 8.280 nan 0.000 0.597 137 A N 0.142 123.046 122.820 0.139 0.000 2.448 137 A HA 0.127 4.447 4.320 0.000 0.000 0.239 137 A C 1.343 178.994 177.584 0.113 0.000 1.080 137 A CA 0.388 52.498 52.037 0.121 0.000 0.779 137 A CB 0.009 19.077 19.000 0.114 0.000 1.026 137 A HN 0.456 nan 8.150 nan 0.000 0.499 138 S N -1.035 114.729 115.700 0.107 0.000 3.358 138 S HA -0.177 4.293 4.470 0.000 0.000 0.309 138 S C 0.762 175.378 174.600 0.026 0.000 1.247 138 S CA 1.050 59.290 58.200 0.068 0.000 0.961 138 S CB -1.257 61.977 63.200 0.057 0.000 1.074 138 S HN 1.043 nan 8.310 nan 0.000 0.625 139 L N 0.425 121.651 121.223 0.004 0.000 2.509 139 L HA 0.397 4.737 4.340 0.000 0.000 0.222 139 L C 1.534 178.274 176.870 -0.216 0.000 1.123 139 L CA 1.859 56.629 54.840 -0.116 0.000 0.856 139 L CB -0.173 41.780 42.059 -0.176 0.000 0.985 139 L HN 0.706 nan 8.230 nan 0.000 0.456 140 G N -3.002 105.733 108.800 -0.108 0.000 2.151 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.140 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.140 140 G C 0.553 175.509 174.900 0.092 0.000 1.020 140 G CA 0.125 45.221 45.100 -0.007 0.000 0.688 140 G HN 0.393 nan 8.290 nan 0.000 0.500 141 W N 0.128 121.520 121.300 0.154 0.000 2.587 141 W HA 0.203 4.863 4.660 0.000 0.000 0.307 141 W C 2.406 179.063 176.519 0.230 0.000 1.138 141 W CA 1.095 58.550 57.345 0.183 0.000 1.450 141 W CB -0.026 29.479 29.460 0.075 0.000 1.149 141 W HN 0.225 nan 8.180 nan 0.000 0.512 142 E N 0.018 120.477 120.200 0.432 0.000 2.208 142 E HA -0.264 4.086 4.350 0.000 0.000 0.202 142 E C 1.775 178.503 176.600 0.214 0.000 1.014 142 E CA 2.232 58.781 56.400 0.248 0.000 0.819 142 E CB -0.294 29.511 29.700 0.175 0.000 0.735 142 E HN 0.291 nan 8.360 nan 0.000 0.469 143 T N 0.663 115.360 114.554 0.238 0.000 2.701 143 T HA -0.161 4.189 4.350 0.000 0.000 0.263 143 T C 1.468 176.363 174.700 0.325 0.000 1.040 143 T CA 1.251 63.434 62.100 0.138 0.000 1.147 143 T CB -0.506 68.329 68.868 -0.055 0.000 0.865 143 T HN 0.196 nan 8.240 nan 0.000 0.426 144 F N 2.620 122.859 119.950 0.482 0.000 2.046 144 F HA -0.213 4.314 4.527 0.000 0.000 0.297 144 F C 2.759 178.745 175.800 0.309 0.000 1.123 144 F CA 2.129 60.439 58.000 0.517 0.000 1.199 144 F CB -1.157 38.258 39.000 0.692 0.000 0.972 144 F HN 0.250 nan 8.300 nan 0.000 0.474 145 T N -2.140 112.557 114.554 0.238 0.000 2.915 145 T HA -0.169 4.181 4.350 0.000 0.000 0.269 145 T C 1.844 176.538 174.700 -0.010 0.000 1.071 145 T CA 1.408 63.511 62.100 0.006 0.000 1.132 145 T CB -0.708 68.221 68.868 0.101 0.000 0.878 145 T HN 0.298 nan 8.240 nan 0.000 0.479 146 D N 1.308 121.737 120.400 0.049 0.000 2.103 146 D HA -0.111 4.529 4.640 0.000 0.000 0.190 146 D C 2.122 178.408 176.300 -0.024 0.000 0.997 146 D CA 1.410 55.411 54.000 0.002 0.000 0.833 146 D CB -0.231 40.574 40.800 0.009 0.000 0.961 146 D HN 0.335 nan 8.370 nan 0.000 0.447 147 K N 0.800 121.192 120.400 -0.013 0.000 2.025 147 K HA -0.058 4.262 4.320 0.000 0.000 0.207 147 K C 2.107 178.693 176.600 -0.023 0.000 1.049 147 K CA 0.575 56.854 56.287 -0.013 0.000 0.933 147 K CB -0.856 31.662 32.500 0.029 0.000 0.714 147 K HN -0.035 nan 8.250 nan 0.000 0.438 148 V N 1.246 121.095 119.914 -0.108 0.000 2.311 148 V HA -0.340 3.780 4.120 0.000 0.000 0.256 148 V C 2.287 178.437 176.094 0.093 0.000 1.077 148 V CA 2.182 64.460 62.300 -0.037 0.000 1.067 148 V CB -0.370 31.346 31.823 -0.177 0.000 0.659 148 V HN 0.324 nan 8.190 nan 0.000 0.451 149 I N 0.123 120.707 120.570 0.023 0.000 2.072 149 I HA -0.239 3.931 4.170 0.000 0.000 0.235 149 I C 2.566 178.682 176.117 -0.002 0.000 1.058 149 I CA 1.999 63.310 61.300 0.017 0.000 1.320 149 I CB -0.535 37.421 38.000 -0.075 0.000 1.047 149 I HN 0.463 nan 8.210 nan 0.000 0.397 150 S N 0.767 116.441 115.700 -0.044 0.000 2.559 150 S HA -0.120 4.350 4.470 0.000 0.000 0.250 150 S C 1.623 176.193 174.600 -0.049 0.000 0.977 150 S CA 0.982 59.142 58.200 -0.066 0.000 0.958 150 S CB -0.542 62.621 63.200 -0.062 0.000 0.751 150 S HN 0.391 nan 8.310 nan 0.000 0.534 151 L N -0.416 120.830 121.223 0.038 0.000 2.357 151 L HA 0.238 4.578 4.340 0.000 0.000 0.211 151 L C 2.245 179.195 176.870 0.133 0.000 1.075 151 L CA 0.455 55.362 54.840 0.112 0.000 0.830 151 L CB -0.291 41.925 42.059 0.262 0.000 0.996 151 L HN 0.343 nan 8.230 nan 0.000 0.467 152 I N 0.554 121.207 120.570 0.137 0.000 2.162 152 I HA -0.274 3.896 4.170 0.000 0.000 0.238 152 I C 2.178 178.368 176.117 0.122 0.000 1.076 152 I CA 1.729 63.111 61.300 0.136 0.000 1.353 152 I CB -0.469 37.657 38.000 0.210 0.000 1.063 152 I HN 0.320 nan 8.210 nan 0.000 0.408 153 N N 0.625 119.314 118.700 -0.018 0.000 2.430 153 N HA -0.280 4.460 4.740 0.000 0.000 0.186 153 N C 1.796 177.324 175.510 0.030 0.000 1.032 153 N CA 1.296 54.184 53.050 -0.270 0.000 0.893 153 N CB 0.007 38.293 38.487 -0.335 0.000 0.957 153 N HN 0.462 nan 8.380 nan 0.000 0.442 154 Q N -1.136 118.631 119.800 -0.055 0.000 2.287 154 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 154 Q C 0.543 176.435 176.000 -0.180 0.000 0.946 154 Q CA 0.543 56.235 55.803 -0.185 0.000 0.868 154 Q CB 0.094 28.555 28.738 -0.463 0.000 0.967 154 Q HN 0.682 nan 8.270 nan 0.000 0.516 155 H N -0.121 118.984 119.070 0.058 0.000 2.537 155 H HA 0.328 4.884 4.556 0.000 0.000 0.295 155 H C -0.585 174.758 175.328 0.025 0.000 1.054 155 H CA -0.377 55.682 56.048 0.019 0.000 1.156 155 H CB 0.461 30.203 29.762 -0.033 0.000 1.468 155 H HN -0.143 nan 8.280 nan 0.000 0.551 156 R N 0.610 121.215 120.500 0.176 0.000 2.698 156 R HA 0.313 4.653 4.340 0.000 0.000 0.275 156 R C -0.800 175.519 176.300 0.032 0.000 1.001 156 R CA -0.693 55.491 56.100 0.139 0.000 0.896 156 R CB 1.821 32.236 30.300 0.192 0.000 1.218 156 R HN 0.225 nan 8.270 nan 0.000 0.462 157 E N 0.370 120.521 120.200 -0.081 0.000 2.145 157 E HA 0.377 4.727 4.350 0.000 0.000 0.270 157 E C -0.228 176.266 176.600 -0.177 0.000 0.906 157 E CA -0.141 56.136 56.400 -0.206 0.000 0.761 157 E CB 1.492 31.136 29.700 -0.093 0.000 1.116 157 E HN 0.768 nan 8.360 nan 0.000 0.408 158 G N 2.854 111.487 108.800 -0.279 0.000 2.324 158 G HA2 -0.217 3.743 3.960 0.000 0.000 0.292 158 G HA3 -0.217 3.743 3.960 0.000 0.000 0.292 158 G C -0.009 175.013 174.900 0.204 0.000 1.079 158 G CA 0.260 45.437 45.100 0.127 0.000 1.026 158 G HN 0.341 nan 8.290 nan 0.000 0.506 159 V N -0.254 119.743 119.914 0.139 0.000 2.716 159 V HA 0.586 4.707 4.120 0.000 0.000 0.304 159 V C 0.806 176.774 176.094 -0.210 0.000 1.053 159 V CA -0.737 61.553 62.300 -0.017 0.000 0.984 159 V CB 2.034 33.778 31.823 -0.131 0.000 1.021 159 V HN 0.313 nan 8.190 nan 0.000 0.467 160 V N 4.602 124.338 119.914 -0.298 0.000 2.328 160 V HA 0.411 4.531 4.120 0.000 0.000 0.278 160 V C -0.544 175.302 176.094 -0.414 0.000 1.021 160 V CA -0.339 61.777 62.300 -0.307 0.000 0.838 160 V CB 0.836 32.572 31.823 -0.144 0.000 0.999 160 V HN 0.611 nan 8.190 nan 0.000 0.447 161 F N 5.309 125.149 119.950 -0.183 0.000 2.404 161 F HA 0.515 5.042 4.527 0.000 0.000 0.345 161 F C 0.287 175.872 175.800 -0.358 0.000 1.110 161 F CA -0.555 57.307 58.000 -0.230 0.000 1.130 161 F CB 1.085 39.959 39.000 -0.210 0.000 1.129 161 F HN 0.205 nan 8.300 nan 0.000 0.500 162 L N 5.655 126.698 121.223 -0.300 0.000 2.297 162 L HA 0.391 4.731 4.340 0.000 0.000 0.277 162 L C -0.825 175.550 176.870 -0.825 0.000 1.040 162 L CA -0.329 54.120 54.840 -0.652 0.000 0.867 162 L CB 0.518 42.097 42.059 -0.801 0.000 1.244 162 L HN 0.507 nan 8.230 nan 0.000 0.433 163 L N 3.131 124.081 121.223 -0.454 0.000 2.264 163 L HA 0.445 4.786 4.340 0.000 0.000 0.289 163 L C -0.873 176.045 176.870 0.080 0.000 1.044 163 L CA -0.418 54.270 54.840 -0.252 0.000 0.807 163 L CB 0.838 42.841 42.059 -0.093 0.000 1.192 163 L HN 0.459 nan 8.230 nan 0.000 0.425 164 W N 2.153 123.515 121.300 0.104 0.000 2.761 164 W HA 0.728 5.388 4.660 0.000 0.000 0.340 164 W C 0.453 177.122 176.519 0.250 0.000 1.072 164 W CA -1.174 56.255 57.345 0.141 0.000 1.215 164 W CB 1.483 30.967 29.460 0.041 0.000 1.420 164 W HN 0.684 nan 8.180 nan 0.000 0.519 165 G N 0.610 109.701 108.800 0.484 0.000 2.692 165 G HA2 -0.162 3.799 3.960 0.000 0.000 0.686 165 G HA3 -0.162 3.799 3.960 0.000 0.000 0.686 165 G C 0.287 175.334 174.900 0.245 0.000 1.243 165 G CA -0.296 45.035 45.100 0.385 0.000 0.782 165 G HN 0.447 nan 8.290 nan 0.000 0.625 166 S N -0.547 115.264 115.700 0.186 0.000 2.607 166 S HA 0.036 4.506 4.470 0.000 0.000 0.224 166 S C 1.461 176.167 174.600 0.177 0.000 0.969 166 S CA 1.188 59.473 58.200 0.141 0.000 0.927 166 S CB -0.198 63.061 63.200 0.098 0.000 0.772 166 S HN 0.644 nan 8.310 nan 0.000 0.533 167 H N 0.069 119.185 119.070 0.077 0.000 2.388 167 H HA 0.215 4.771 4.556 0.000 0.000 0.304 167 H C 2.189 177.551 175.328 0.058 0.000 1.049 167 H CA 0.857 56.944 56.048 0.065 0.000 1.371 167 H CB 0.042 29.851 29.762 0.078 0.000 1.436 167 H HN 0.427 nan 8.280 nan 0.000 0.544 168 A N 0.630 123.518 122.820 0.114 0.000 2.067 168 A HA -0.122 4.198 4.320 0.000 0.000 0.219 168 A C 2.157 179.717 177.584 -0.040 0.000 1.158 168 A CA 1.068 53.104 52.037 -0.001 0.000 0.661 168 A CB -0.245 18.806 19.000 0.085 0.000 0.801 168 A HN 0.529 nan 8.150 nan 0.000 0.452 169 Q N -0.402 119.404 119.800 0.011 0.000 2.163 169 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 169 Q C 2.140 178.108 176.000 -0.053 0.000 0.954 169 Q CA 1.298 57.091 55.803 -0.018 0.000 0.851 169 Q CB -0.127 28.631 28.738 0.033 0.000 0.928 169 Q HN 0.795 nan 8.270 nan 0.000 0.459 170 K N 1.357 121.735 120.400 -0.036 0.000 2.009 170 K HA -0.194 4.126 4.320 0.000 0.000 0.210 170 K C 1.797 178.338 176.600 -0.098 0.000 1.049 170 K CA 1.276 57.535 56.287 -0.047 0.000 0.929 170 K CB -0.077 32.413 32.500 -0.016 0.000 0.714 170 K HN -0.071 nan 8.250 nan 0.000 0.440 171 K N 0.127 120.440 120.400 -0.145 0.000 2.152 171 K HA -0.116 4.204 4.320 0.000 0.000 0.206 171 K C 2.175 178.661 176.600 -0.189 0.000 1.048 171 K CA 1.512 57.694 56.287 -0.174 0.000 0.933 171 K CB -0.379 31.992 32.500 -0.215 0.000 0.721 171 K HN 0.535 nan 8.250 nan 0.000 0.447 172 G N 0.854 109.536 108.800 -0.197 0.000 2.509 172 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 172 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 172 G C 1.561 176.319 174.900 -0.237 0.000 1.124 172 G CA 0.803 45.738 45.100 -0.275 0.000 0.776 172 G HN 0.324 nan 8.290 nan 0.000 0.547 173 A N 1.196 123.921 122.820 -0.159 0.000 1.985 173 A HA -0.227 4.093 4.320 0.000 0.000 0.223 173 A C 2.318 179.821 177.584 -0.135 0.000 1.189 173 A CA 1.863 53.827 52.037 -0.122 0.000 0.658 173 A CB -0.408 18.540 19.000 -0.087 0.000 0.820 173 A HN 0.469 nan 8.150 nan 0.000 0.464 174 I N -0.159 120.313 120.570 -0.164 0.000 2.163 174 I HA -0.120 4.050 4.170 0.000 0.000 0.240 174 I C 0.710 176.717 176.117 -0.183 0.000 1.081 174 I CA 0.342 61.548 61.300 -0.156 0.000 1.353 174 I CB -0.633 37.271 38.000 -0.160 0.000 1.054 174 I HN 0.206 nan 8.210 nan 0.000 0.407 175 I N 2.904 123.295 120.570 -0.299 0.000 3.214 175 I HA -0.226 3.944 4.170 0.000 0.000 0.332 175 I C 0.268 176.301 176.117 -0.140 0.000 1.225 175 I CA 0.428 61.527 61.300 -0.335 0.000 1.453 175 I CB -0.582 37.055 38.000 -0.605 0.000 1.321 175 I HN 0.251 nan 8.210 nan 0.000 0.518 176 D N 6.367 126.752 120.400 -0.024 0.000 2.349 176 D HA 0.027 4.667 4.640 0.000 0.000 0.266 176 D C 0.935 177.300 176.300 0.108 0.000 1.293 176 D CA -0.152 53.885 54.000 0.061 0.000 0.926 176 D CB 0.720 41.593 40.800 0.122 0.000 1.090 176 D HN 0.296 nan 8.370 nan 0.000 0.502 177 K N 2.012 122.440 120.400 0.047 0.000 2.520 177 K HA -0.188 4.132 4.320 0.000 0.000 0.197 177 K C 1.424 178.087 176.600 0.104 0.000 1.044 177 K CA 1.144 57.464 56.287 0.055 0.000 0.938 177 K CB 0.012 32.523 32.500 0.019 0.000 0.767 177 K HN 0.557 nan 8.250 nan 0.000 0.481 178 Q N -0.302 119.569 119.800 0.118 0.000 2.141 178 Q HA 0.091 4.432 4.340 0.000 0.000 0.194 178 Q C 1.959 178.050 176.000 0.153 0.000 0.975 178 Q CA 0.715 56.593 55.803 0.126 0.000 0.834 178 Q CB 0.057 28.848 28.738 0.089 0.000 0.916 178 Q HN 0.170 nan 8.270 nan 0.000 0.484 179 R N -0.052 120.530 120.500 0.136 0.000 2.092 179 R HA -0.001 4.339 4.340 0.000 0.000 0.231 179 R C 0.484 176.759 176.300 -0.041 0.000 1.119 179 R CA 0.834 56.946 56.100 0.020 0.000 0.970 179 R CB -0.060 30.192 30.300 -0.080 0.000 0.864 179 R HN 0.335 nan 8.270 nan 0.000 0.440 180 H N -0.548 118.632 119.070 0.184 0.000 2.499 180 H HA 0.175 4.731 4.556 0.000 0.000 0.340 180 H C -0.698 174.663 175.328 0.055 0.000 1.148 180 H CA -0.929 55.236 56.048 0.196 0.000 1.215 180 H CB 1.454 31.441 29.762 0.375 0.000 1.529 180 H HN -0.022 nan 8.280 nan 0.000 0.510 181 H N 1.359 120.264 119.070 -0.274 0.000 2.646 181 H HA 0.377 4.933 4.556 0.000 0.000 0.325 181 H C -0.513 174.682 175.328 -0.222 0.000 1.075 181 H CA -0.340 55.277 56.048 -0.718 0.000 1.421 181 H CB 0.311 29.055 29.762 -1.697 0.000 1.461 181 H HN 0.648 nan 8.280 nan 0.000 0.525 182 V N 6.472 126.176 119.914 -0.349 0.000 2.538 182 V HA 0.266 4.386 4.120 0.000 0.000 0.265 182 V C -0.650 175.275 176.094 -0.281 0.000 0.977 182 V CA -0.880 61.293 62.300 -0.212 0.000 0.852 182 V CB 0.356 32.121 31.823 -0.097 0.000 1.058 182 V HN 0.674 nan 8.190 nan 0.000 0.462 183 L N 1.609 122.624 121.223 -0.348 0.000 2.295 183 L HA 0.903 5.243 4.340 0.000 0.000 0.285 183 L C 0.008 176.851 176.870 -0.044 0.000 1.035 183 L CA -0.786 53.955 54.840 -0.164 0.000 0.806 183 L CB 1.187 43.176 42.059 -0.117 0.000 1.214 183 L HN 0.604 nan 8.230 nan 0.000 0.426 184 K N 2.887 123.376 120.400 0.148 0.000 2.393 184 K HA 1.030 5.350 4.320 0.000 0.000 0.241 184 K C -0.643 176.234 176.600 0.462 0.000 1.055 184 K CA -0.965 55.488 56.287 0.276 0.000 0.951 184 K CB 1.907 34.489 32.500 0.135 0.000 1.285 184 K HN 0.838 nan 8.250 nan 0.000 0.500 185 A N -0.403 122.682 122.820 0.442 0.000 2.481 185 A HA 0.406 4.726 4.320 0.000 0.000 0.295 185 A C -3.093 174.613 177.584 0.203 0.000 0.986 185 A CA -1.156 51.002 52.037 0.201 0.000 0.617 185 A CB 0.281 19.227 19.000 -0.089 0.000 1.364 185 A HN 0.452 nan 8.150 nan 0.000 0.452 186 P HA 0.144 nan 4.420 nan 0.000 0.271 186 P C -0.634 176.692 177.300 0.045 0.000 1.238 186 P CA 0.065 63.223 63.100 0.098 0.000 0.794 186 P CB 0.203 31.940 31.700 0.061 0.000 0.959 187 H N 2.751 121.809 119.070 -0.020 0.000 2.690 187 H HA 0.081 4.637 4.556 0.000 0.000 0.314 187 H C -1.245 173.827 175.328 -0.427 0.000 1.069 187 H CA -1.645 54.340 56.048 -0.105 0.000 1.436 187 H CB 0.875 30.655 29.762 0.031 0.000 1.462 187 H HN 0.267 nan 8.280 nan 0.000 0.511 188 P HA -0.167 nan 4.420 nan 0.000 0.223 188 P C 0.600 177.560 177.300 -0.567 0.000 1.140 188 P CA 0.616 62.911 63.100 -1.341 0.000 0.783 188 P CB 0.027 30.956 31.700 -1.285 0.000 0.759 189 S N 1.207 116.853 115.700 -0.090 0.000 2.546 189 S HA 0.072 4.542 4.470 0.000 0.000 0.290 189 S C -1.061 173.505 174.600 -0.057 0.000 1.290 189 S CA -0.961 57.255 58.200 0.026 0.000 1.069 189 S CB 0.092 63.373 63.200 0.136 0.000 0.846 189 S HN -0.045 nan 8.310 nan 0.000 0.495 190 P HA -0.177 nan 4.420 nan 0.000 0.220 190 P C 1.227 178.607 177.300 0.134 0.000 1.144 190 P CA 0.937 64.074 63.100 0.061 0.000 0.808 190 P CB 0.026 31.790 31.700 0.106 0.000 0.763 191 L N -0.874 120.399 121.223 0.083 0.000 2.168 191 L HA -0.021 4.319 4.340 0.000 0.000 0.203 191 L C 2.242 179.168 176.870 0.092 0.000 1.078 191 L CA 1.555 56.456 54.840 0.102 0.000 0.780 191 L CB -0.372 41.724 42.059 0.062 0.000 0.939 191 L HN -0.090 nan 8.230 nan 0.000 0.451 192 S N -0.363 115.362 115.700 0.042 0.000 2.427 192 S HA 0.160 4.630 4.470 0.000 0.000 0.224 192 S C 2.112 176.704 174.600 -0.012 0.000 1.047 192 S CA 0.348 58.572 58.200 0.039 0.000 0.953 192 S CB -0.681 62.561 63.200 0.070 0.000 0.824 192 S HN 0.444 nan 8.310 nan 0.000 0.502 193 A N 3.445 126.161 122.820 -0.174 0.000 1.900 193 A HA -0.295 4.026 4.320 0.000 0.000 0.225 193 A C 1.576 179.165 177.584 0.010 0.000 1.414 193 A CA 2.201 54.060 52.037 -0.297 0.000 0.702 193 A CB -1.720 16.940 19.000 -0.567 0.000 0.845 193 A HN 0.733 nan 8.150 nan 0.000 0.478 194 H N -0.469 118.753 119.070 0.253 0.000 2.898 194 H HA 0.303 4.859 4.556 0.000 0.000 0.291 194 H C 1.276 176.683 175.328 0.133 0.000 1.101 194 H CA 1.075 57.263 56.048 0.233 0.000 1.210 194 H CB -0.898 28.960 29.762 0.160 0.000 1.278 194 H HN 0.650 nan 8.280 nan 0.000 0.640 195 R N -0.355 120.247 120.500 0.170 0.000 2.548 195 R HA 0.394 4.734 4.340 0.000 0.000 0.449 195 R C 1.313 177.653 176.300 0.067 0.000 0.928 195 R CA 0.383 56.549 56.100 0.110 0.000 1.107 195 R CB -0.525 29.832 30.300 0.095 0.000 1.557 195 R HN 0.454 nan 8.270 nan 0.000 0.584 196 G N -1.023 107.809 108.800 0.054 0.000 2.901 196 G HA2 -0.144 3.816 3.960 0.000 0.000 0.194 196 G HA3 -0.144 3.816 3.960 0.000 0.000 0.194 196 G C 0.829 175.672 174.900 -0.095 0.000 1.020 196 G CA 0.613 45.705 45.100 -0.014 0.000 0.787 196 G HN 0.593 nan 8.290 nan 0.000 0.477 197 F N 1.932 121.739 119.950 -0.237 0.000 2.039 197 F HA 0.432 4.959 4.527 0.000 0.000 0.294 197 F C 1.033 176.591 175.800 -0.404 0.000 1.130 197 F CA 0.562 58.292 58.000 -0.449 0.000 1.189 197 F CB -0.265 38.359 39.000 -0.626 0.000 0.983 197 F HN -0.029 nan 8.300 nan 0.000 0.471 198 F N 1.690 121.450 119.950 -0.316 0.000 2.518 198 F HA 0.337 4.864 4.527 0.000 0.000 0.375 198 F C 1.262 176.859 175.800 -0.338 0.000 1.097 198 F CA 0.857 58.639 58.000 -0.362 0.000 1.108 198 F CB 0.174 39.144 39.000 -0.050 0.000 1.078 198 F HN 0.413 nan 8.300 nan 0.000 0.564 199 G N 1.146 109.790 108.800 -0.259 0.000 2.699 199 G HA2 -0.325 3.635 3.960 0.000 0.000 0.198 199 G HA3 -0.325 3.635 3.960 0.000 0.000 0.198 199 G C 1.471 176.168 174.900 -0.338 0.000 1.033 199 G CA 0.000 44.974 45.100 -0.210 0.000 0.728 199 G HN 0.880 nan 8.290 nan 0.000 0.484 200 C N 1.063 120.049 119.300 -0.524 0.000 2.400 200 C HA -0.141 4.319 4.460 0.000 0.000 0.278 200 C C 1.866 176.517 174.990 -0.564 0.000 1.183 200 C CA 2.251 60.879 59.018 -0.650 0.000 1.837 200 C CB -1.714 25.408 27.740 -1.029 0.000 2.129 200 C HN 1.361 nan 8.230 nan 0.000 0.485 201 N N -1.635 116.781 118.700 -0.474 0.000 2.782 201 N HA -0.241 4.499 4.740 0.000 0.000 0.251 201 N C 0.523 175.908 175.510 -0.209 0.000 1.101 201 N CA 0.917 53.808 53.050 -0.264 0.000 0.764 201 N CB -1.713 36.687 38.487 -0.145 0.000 1.122 201 N HN 0.881 nan 8.380 nan 0.000 0.561 202 H N -1.433 117.367 119.070 -0.450 0.000 2.456 202 H HA -0.110 4.446 4.556 0.000 0.000 0.296 202 H C 1.064 176.129 175.328 -0.439 0.000 1.079 202 H CA 1.423 57.210 56.048 -0.435 0.000 1.322 202 H CB 0.009 29.493 29.762 -0.463 0.000 1.388 202 H HN 0.315 nan 8.280 nan 0.000 0.538 203 F N -0.700 119.162 119.950 -0.146 0.000 2.802 203 F HA -0.029 4.498 4.527 0.000 0.000 0.300 203 F C 1.703 177.541 175.800 0.063 0.000 1.168 203 F CA 0.149 57.935 58.000 -0.357 0.000 1.433 203 F CB 0.139 38.644 39.000 -0.826 0.000 1.115 203 F HN -0.007 nan 8.300 nan 0.000 0.582 204 V N -1.444 118.591 119.914 0.201 0.000 2.806 204 V HA -0.038 4.082 4.120 0.000 0.000 0.239 204 V C 1.994 178.214 176.094 0.211 0.000 1.113 204 V CA 0.413 62.844 62.300 0.219 0.000 1.137 204 V CB -0.307 31.597 31.823 0.135 0.000 0.865 204 V HN 0.035 nan 8.190 nan 0.000 0.482 205 L N 1.243 122.571 121.223 0.174 0.000 2.353 205 L HA 0.015 4.355 4.340 0.000 0.000 0.220 205 L C 2.575 179.602 176.870 0.261 0.000 1.133 205 L CA 1.797 56.758 54.840 0.202 0.000 0.798 205 L CB -1.832 40.330 42.059 0.171 0.000 0.922 205 L HN 0.321 nan 8.230 nan 0.000 0.445 206 A N 0.214 123.190 122.820 0.260 0.000 1.858 206 A HA -0.205 4.115 4.320 0.000 0.000 0.216 206 A C 2.116 179.882 177.584 0.303 0.000 1.190 206 A CA 1.911 54.127 52.037 0.298 0.000 0.617 206 A CB -0.507 18.777 19.000 0.474 0.000 0.827 206 A HN 0.467 nan 8.150 nan 0.000 0.443 207 N N -0.253 118.618 118.700 0.285 0.000 2.457 207 N HA -0.059 4.681 4.740 0.000 0.000 0.180 207 N C 1.720 177.335 175.510 0.175 0.000 1.050 207 N CA 0.801 53.967 53.050 0.193 0.000 0.906 207 N CB -0.321 38.264 38.487 0.163 0.000 0.968 207 N HN 0.609 nan 8.380 nan 0.000 0.445 208 Q N -0.796 119.128 119.800 0.207 0.000 2.167 208 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 208 Q C 1.554 177.664 176.000 0.184 0.000 0.970 208 Q CA 0.758 56.663 55.803 0.170 0.000 0.855 208 Q CB -0.013 28.831 28.738 0.177 0.000 0.911 208 Q HN 0.573 nan 8.270 nan 0.000 0.438 209 W N 0.792 122.110 121.300 0.030 0.000 2.630 209 W HA 0.041 4.701 4.660 0.000 0.000 0.271 209 W C 1.270 177.756 176.519 -0.055 0.000 1.244 209 W CA 0.248 57.555 57.345 -0.063 0.000 1.353 209 W CB -0.180 29.193 29.460 -0.145 0.000 1.080 209 W HN 0.046 nan 8.180 nan 0.000 0.594 210 L N 0.837 122.214 121.223 0.257 0.000 2.017 210 L HA -0.202 4.138 4.340 0.000 0.000 0.208 210 L C 2.607 179.454 176.870 -0.038 0.000 1.073 210 L CA 1.691 56.600 54.840 0.116 0.000 0.745 210 L CB -0.844 41.281 42.059 0.110 0.000 0.894 210 L HN -0.051 nan 8.230 nan 0.000 0.432 211 E N 0.038 120.229 120.200 -0.015 0.000 2.026 211 E HA -0.320 4.031 4.350 0.000 0.000 0.206 211 E C 2.155 178.691 176.600 -0.107 0.000 1.028 211 E CA 2.104 58.477 56.400 -0.046 0.000 0.845 211 E CB -0.189 29.503 29.700 -0.013 0.000 0.772 211 E HN 0.575 nan 8.360 nan 0.000 0.462 212 Q N 0.351 120.064 119.800 -0.146 0.000 2.082 212 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 212 Q C 1.795 177.648 176.000 -0.244 0.000 1.002 212 Q CA 1.690 57.371 55.803 -0.202 0.000 0.868 212 Q CB -0.761 27.814 28.738 -0.271 0.000 0.931 212 Q HN 0.206 nan 8.270 nan 0.000 0.414 213 R N 0.922 121.219 120.500 -0.338 0.000 2.366 213 R HA 0.050 4.390 4.340 0.000 0.000 0.201 213 R C 0.866 177.060 176.300 -0.177 0.000 1.057 213 R CA 0.438 56.357 56.100 -0.301 0.000 1.086 213 R CB -0.455 29.620 30.300 -0.375 0.000 0.914 213 R HN 0.627 nan 8.270 nan 0.000 0.476 214 G N 1.269 109.984 108.800 -0.141 0.000 2.221 214 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 214 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 214 G C -0.288 174.564 174.900 -0.080 0.000 1.041 214 G CA 0.004 45.046 45.100 -0.096 0.000 0.807 214 G HN 0.253 nan 8.290 nan 0.000 0.502 215 E N 0.224 120.376 120.200 -0.080 0.000 2.232 215 E HA 0.574 4.924 4.350 0.000 0.000 0.265 215 E C 0.736 177.305 176.600 -0.051 0.000 1.001 215 E CA -0.145 56.220 56.400 -0.059 0.000 0.870 215 E CB 0.946 30.618 29.700 -0.046 0.000 1.175 215 E HN 0.278 nan 8.360 nan 0.000 0.407 216 T N 1.371 115.894 114.554 -0.052 0.000 2.910 216 T HA 0.398 4.748 4.350 0.000 0.000 0.293 216 T C -2.191 172.465 174.700 -0.075 0.000 1.015 216 T CA -1.402 60.664 62.100 -0.057 0.000 1.094 216 T CB 0.691 69.523 68.868 -0.060 0.000 0.968 216 T HN 0.166 nan 8.240 nan 0.000 0.521 217 P HA 0.370 nan 4.420 nan 0.000 0.277 217 P C -0.615 176.542 177.300 -0.238 0.000 1.271 217 P CA -0.814 62.219 63.100 -0.110 0.000 0.795 217 P CB 0.432 32.098 31.700 -0.057 0.000 1.101 218 I N 1.286 121.601 120.570 -0.425 0.000 2.306 218 I HA 0.103 4.273 4.170 0.000 0.000 0.288 218 I C 0.439 176.031 176.117 -0.875 0.000 1.036 218 I CA -0.384 60.407 61.300 -0.849 0.000 1.221 218 I CB -0.187 36.818 38.000 -1.659 0.000 1.385 218 I HN 0.315 nan 8.210 nan 0.000 0.472 219 D N 6.056 126.179 120.400 -0.461 0.000 2.745 219 D HA -0.028 4.612 4.640 0.000 0.000 0.229 219 D C 1.016 177.288 176.300 -0.047 0.000 1.088 219 D CA -0.142 53.750 54.000 -0.180 0.000 1.054 219 D CB -0.183 40.582 40.800 -0.058 0.000 1.132 219 D HN 0.406 nan 8.370 nan 0.000 0.464 220 W N 1.324 122.582 121.300 -0.069 0.000 2.595 220 W HA -0.214 4.446 4.660 0.000 0.000 0.282 220 W C 1.027 177.987 176.519 0.735 0.000 1.179 220 W CA -0.402 56.927 57.345 -0.027 0.000 1.141 220 W CB -0.678 28.691 29.460 -0.152 0.000 1.146 220 W HN 0.309 nan 8.180 nan 0.000 0.582 221 M N 2.857 122.852 119.600 0.657 0.000 2.365 221 M HA 0.285 4.765 4.480 0.000 0.000 0.350 221 M C -2.142 174.334 176.300 0.293 0.000 1.274 221 M CA -2.333 53.154 55.300 0.312 0.000 1.252 221 M CB 0.250 32.812 32.600 -0.064 0.000 1.297 221 M HN -0.345 nan 8.290 nan 0.000 0.438 222 P HA -0.058 nan 4.420 nan 0.000 0.257 222 P C -0.662 176.779 177.300 0.236 0.000 1.162 222 P CA 0.218 63.449 63.100 0.218 0.000 0.762 222 P CB 0.132 31.877 31.700 0.076 0.000 0.753 223 V N 4.627 124.666 119.914 0.208 0.000 2.997 223 V HA 0.180 4.300 4.120 0.000 0.000 0.311 223 V C 0.831 177.011 176.094 0.142 0.000 1.066 223 V CA -0.489 61.909 62.300 0.163 0.000 1.039 223 V CB 1.498 33.381 31.823 0.100 0.000 1.081 223 V HN 0.307 nan 8.190 nan 0.000 0.467 224 L N 5.451 126.705 121.223 0.052 0.000 2.603 224 L HA 0.453 4.793 4.340 0.000 0.000 0.242 224 L C -1.610 175.271 176.870 0.018 0.000 1.169 224 L CA -1.863 52.934 54.840 -0.072 0.000 1.029 224 L CB -0.140 41.781 42.059 -0.229 0.000 1.361 224 L HN 0.541 nan 8.230 nan 0.000 0.439 225 P HA 0.111 nan 4.420 nan 0.000 0.274 225 P C 0.181 177.509 177.300 0.048 0.000 1.248 225 P CA 0.609 63.760 63.100 0.085 0.000 0.827 225 P CB 0.978 32.750 31.700 0.119 0.000 0.972 226 A N -3.744 119.102 122.820 0.044 0.000 2.399 226 A HA 0.283 4.603 4.320 0.000 0.000 0.213 226 A C 1.181 178.786 177.584 0.035 0.000 2.833 226 A CA 0.976 53.032 52.037 0.032 0.000 1.515 226 A CB -1.406 17.603 19.000 0.015 0.000 0.489 226 A HN 0.683 nan 8.150 nan 0.000 0.514 227 E N 0.449 120.670 120.200 0.035 0.000 4.486 227 E HA 0.358 4.709 4.350 0.000 0.000 0.580 227 E C 0.892 177.512 176.600 0.034 0.000 1.472 227 E CA 1.833 58.252 56.400 0.032 0.000 3.937 227 E CB -0.913 28.806 29.700 0.032 0.000 1.059 227 E HN 2.380 nan 8.360 nan 0.000 0.307 228 S N 0.000 115.719 115.700 0.032 0.000 2.498 228 S HA 0.000 4.470 4.470 0.000 0.000 0.327 228 S CA 0.000 58.221 58.200 0.035 0.000 1.107 228 S CB 0.000 63.218 63.200 0.030 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517