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 1a81_1_K DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.520 174.600 -0.133 0.000 1.055 9 S CA 0.000 58.203 58.200 0.005 0.000 1.107 9 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 10 A N 0.886 123.602 122.820 -0.173 0.000 2.176 10 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 10 A C 1.427 178.821 177.584 -0.317 0.000 1.327 10 A CA 0.848 52.700 52.037 -0.310 0.000 1.015 10 A CB -1.050 17.406 19.000 -0.907 0.000 0.818 10 A HN 0.766 nan 8.150 nan 0.000 0.500 11 N N 0.540 119.151 118.700 -0.149 0.000 2.149 11 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 11 N C 1.431 177.011 175.510 0.116 0.000 1.019 11 N CA 1.816 54.931 53.050 0.108 0.000 0.857 11 N CB -0.490 38.000 38.487 0.005 0.000 0.997 11 N HN 0.818 nan 8.380 nan 0.000 0.426 12 H N 0.892 119.940 119.070 -0.037 0.000 2.352 12 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 12 H C 0.304 175.594 175.328 -0.064 0.000 1.097 12 H CA 0.275 56.303 56.048 -0.034 0.000 1.311 12 H CB -1.255 28.482 29.762 -0.041 0.000 1.377 12 H HN 0.153 nan 8.280 nan 0.000 0.504 13 L N 3.044 124.304 121.223 0.062 0.000 2.615 13 L HA 0.021 4.360 4.340 -0.000 0.000 0.271 13 L C -1.358 175.392 176.870 -0.200 0.000 1.183 13 L CA -1.037 53.648 54.840 -0.257 0.000 0.933 13 L CB 0.065 41.681 42.059 -0.738 0.000 1.199 13 L HN 0.195 nan 8.230 nan 0.000 0.487 14 P HA -0.116 nan 4.420 nan 0.000 0.234 14 P C 0.463 177.798 177.300 0.058 0.000 1.167 14 P CA 0.898 64.047 63.100 0.083 0.000 0.763 14 P CB -0.009 31.801 31.700 0.184 0.000 0.835 15 F N -3.205 116.677 119.950 -0.114 0.000 2.772 15 F HA 0.498 5.025 4.527 -0.000 0.000 0.302 15 F C -0.213 175.291 175.800 -0.492 0.000 1.136 15 F CA -2.167 55.688 58.000 -0.241 0.000 1.322 15 F CB -0.856 38.134 39.000 -0.017 0.000 0.967 15 F HN -0.281 nan 8.300 nan 0.000 0.513 16 F N 2.342 121.689 119.950 -1.004 0.000 2.449 16 F HA 0.695 5.222 4.527 -0.000 0.000 0.342 16 F C -1.849 173.454 175.800 -0.828 0.000 1.127 16 F CA -2.609 54.889 58.000 -0.835 0.000 0.975 16 F CB 0.943 39.610 39.000 -0.555 0.000 1.146 16 F HN -0.089 nan 8.300 nan 0.000 0.444 17 F N 5.443 124.945 119.950 -0.746 0.000 2.434 17 F HA 0.548 5.075 4.527 -0.000 0.000 0.355 17 F C 1.030 176.308 175.800 -0.869 0.000 1.115 17 F CA -0.885 56.684 58.000 -0.719 0.000 1.010 17 F CB 0.702 39.379 39.000 -0.539 0.000 1.234 17 F HN 0.735 nan 8.300 nan 0.000 0.439 18 G N 2.129 110.473 108.800 -0.761 0.000 3.944 18 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.639 18 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.639 18 G C 0.378 175.103 174.900 -0.292 0.000 0.858 18 G CA 0.228 45.021 45.100 -0.511 0.000 0.744 18 G HN 0.606 nan 8.290 nan 0.000 1.428 19 N N 0.586 119.174 118.700 -0.187 0.000 2.448 19 N HA 0.298 5.038 4.740 -0.000 0.000 0.250 19 N C -0.938 174.471 175.510 -0.169 0.000 1.136 19 N CA -0.119 52.829 53.050 -0.171 0.000 0.953 19 N CB 0.153 38.538 38.487 -0.171 0.000 1.251 19 N HN 0.177 nan 8.380 nan 0.000 0.502 20 I N 0.660 121.132 120.570 -0.164 0.000 2.797 20 I HA 0.277 4.447 4.170 -0.000 0.000 0.307 20 I C 0.839 176.846 176.117 -0.183 0.000 1.033 20 I CA -0.567 60.643 61.300 -0.150 0.000 1.071 20 I CB 2.027 39.952 38.000 -0.124 0.000 1.255 20 I HN 0.253 nan 8.210 nan 0.000 0.445 21 T N 2.544 116.977 114.554 -0.203 0.000 2.944 21 T HA 0.342 4.692 4.350 -0.000 0.000 0.284 21 T C 1.349 175.939 174.700 -0.184 0.000 1.010 21 T CA -0.345 61.589 62.100 -0.276 0.000 1.025 21 T CB 0.911 69.506 68.868 -0.455 0.000 1.079 21 T HN 0.678 nan 8.240 nan 0.000 0.516 22 R N 1.150 121.508 120.500 -0.236 0.000 2.112 22 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 22 R C 1.784 178.038 176.300 -0.076 0.000 1.137 22 R CA 2.658 58.588 56.100 -0.284 0.000 0.944 22 R CB -0.625 29.440 30.300 -0.392 0.000 0.857 22 R HN 0.810 nan 8.270 nan 0.000 0.435 23 E N 0.535 120.713 120.200 -0.036 0.000 2.023 23 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 23 E C 1.999 178.618 176.600 0.032 0.000 1.003 23 E CA 1.871 58.289 56.400 0.030 0.000 0.809 23 E CB -0.179 29.564 29.700 0.072 0.000 0.755 23 E HN 0.479 nan 8.360 nan 0.000 0.449 24 E N -0.289 119.920 120.200 0.015 0.000 2.233 24 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 24 E C 1.774 178.451 176.600 0.129 0.000 1.004 24 E CA 0.912 57.335 56.400 0.038 0.000 0.819 24 E CB -0.066 29.643 29.700 0.015 0.000 0.738 24 E HN 0.300 nan 8.360 nan 0.000 0.478 25 A N 1.072 123.943 122.820 0.085 0.000 1.835 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.213 25 A C 1.823 179.482 177.584 0.126 0.000 1.210 25 A CA 1.233 53.335 52.037 0.109 0.000 0.605 25 A CB -0.498 18.584 19.000 0.137 0.000 0.860 25 A HN 0.190 nan 8.150 nan 0.000 0.447 26 E N 0.198 120.479 120.200 0.134 0.000 2.253 26 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 26 E C 1.293 177.920 176.600 0.046 0.000 1.014 26 E CA 1.351 57.806 56.400 0.090 0.000 0.823 26 E CB -0.291 29.465 29.700 0.094 0.000 0.736 26 E HN 0.590 nan 8.360 nan 0.000 0.478 27 D N 0.084 120.497 120.400 0.021 0.000 2.084 27 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 27 D C 1.754 178.012 176.300 -0.069 0.000 0.981 27 D CA 0.948 54.916 54.000 -0.052 0.000 0.841 27 D CB -0.778 39.943 40.800 -0.132 0.000 0.997 27 D HN 0.192 nan 8.370 nan 0.000 0.454 28 Y N 1.457 121.635 120.300 -0.203 0.000 2.133 28 Y HA -0.239 4.311 4.550 -0.000 0.000 0.279 28 Y C 2.515 178.301 175.900 -0.189 0.000 1.209 28 Y CA 1.031 58.898 58.100 -0.388 0.000 1.152 28 Y CB -0.456 37.548 38.460 -0.760 0.000 0.961 28 Y HN -0.009 nan 8.280 nan 0.000 0.512 29 L N -0.762 120.519 121.223 0.098 0.000 1.976 29 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 29 L C 2.582 179.574 176.870 0.203 0.000 1.071 29 L CA 1.897 56.859 54.840 0.204 0.000 0.746 29 L CB -1.222 40.914 42.059 0.128 0.000 0.890 29 L HN 0.315 nan 8.230 nan 0.000 0.432 30 V N -0.809 119.171 119.914 0.110 0.000 2.307 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 30 V C 2.221 178.374 176.094 0.099 0.000 1.045 30 V CA 1.784 64.131 62.300 0.078 0.000 1.024 30 V CB -1.198 30.643 31.823 0.031 0.000 0.651 30 V HN 0.707 nan 8.190 nan 0.000 0.449 31 Q N 1.491 121.349 119.800 0.096 0.000 2.541 31 Q HA 0.129 4.469 4.340 -0.000 0.000 0.215 31 Q C 1.732 177.887 176.000 0.258 0.000 0.977 31 Q CA 1.622 57.486 55.803 0.103 0.000 0.934 31 Q CB -0.501 28.239 28.738 0.003 0.000 0.988 31 Q HN 0.658 nan 8.270 nan 0.000 0.521 32 G N -1.251 107.772 108.800 0.372 0.000 2.944 32 G HA2 0.413 4.373 3.960 -0.000 0.000 0.220 32 G HA3 0.413 4.373 3.960 -0.000 0.000 0.220 32 G C 0.850 175.811 174.900 0.101 0.000 1.100 32 G CA 0.144 45.465 45.100 0.367 0.000 0.780 32 G HN 0.621 nan 8.290 nan 0.000 0.539 33 G N -0.890 107.974 108.800 0.107 0.000 2.705 33 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.193 33 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.193 33 G C 0.728 175.662 174.900 0.057 0.000 1.015 33 G CA 0.316 45.446 45.100 0.050 0.000 0.743 33 G HN 0.841 nan 8.290 nan 0.000 0.476 34 M N 1.291 120.946 119.600 0.091 0.000 2.763 34 M HA -0.182 4.297 4.480 -0.000 0.000 0.178 34 M C 0.922 177.255 176.300 0.056 0.000 0.620 34 M CA 1.274 56.619 55.300 0.074 0.000 0.594 34 M CB -1.860 30.767 32.600 0.046 0.000 2.167 34 M HN 1.650 nan 8.290 nan 0.000 0.512 35 S N 0.141 115.873 115.700 0.054 0.000 2.488 35 S HA 0.377 4.847 4.470 -0.000 0.000 0.278 35 S C 0.115 174.754 174.600 0.064 0.000 1.259 35 S CA -0.682 57.541 58.200 0.039 0.000 1.061 35 S CB 0.575 63.788 63.200 0.022 0.000 0.910 35 S HN 0.387 nan 8.310 nan 0.000 0.491 36 D N 2.686 123.121 120.400 0.059 0.000 2.629 36 D HA 0.311 4.951 4.640 -0.000 0.000 0.228 36 D C 1.513 177.898 176.300 0.142 0.000 1.127 36 D CA 2.148 56.218 54.000 0.117 0.000 0.855 36 D CB -0.059 40.797 40.800 0.093 0.000 1.180 36 D HN 1.080 nan 8.370 nan 0.000 0.484 37 G N 1.346 110.264 108.800 0.197 0.000 2.176 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 37 G C 0.240 175.254 174.900 0.190 0.000 0.979 37 G CA -0.199 45.014 45.100 0.189 0.000 0.641 37 G HN 0.493 nan 8.290 nan 0.000 0.530 38 L N 0.887 122.204 121.223 0.157 0.000 2.326 38 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 38 L C 0.500 177.506 176.870 0.227 0.000 1.092 38 L CA -0.729 54.172 54.840 0.102 0.000 0.810 38 L CB 0.847 42.975 42.059 0.115 0.000 1.153 38 L HN 0.435 nan 8.230 nan 0.000 0.439 39 Y N 3.727 124.132 120.300 0.175 0.000 2.670 39 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 39 Y C -1.461 174.599 175.900 0.266 0.000 1.185 39 Y CA -1.802 56.410 58.100 0.187 0.000 1.053 39 Y CB 1.154 39.692 38.460 0.130 0.000 1.298 39 Y HN 0.412 nan 8.280 nan 0.000 0.459 40 L N 0.548 122.131 121.223 0.601 0.000 2.582 40 L HA 0.723 5.062 4.340 -0.000 0.000 0.257 40 L C -2.312 174.819 176.870 0.434 0.000 0.974 40 L CA -1.013 54.152 54.840 0.540 0.000 0.851 40 L CB 2.376 44.695 42.059 0.433 0.000 1.424 40 L HN 0.923 nan 8.230 nan 0.000 0.412 41 L N 2.467 123.879 121.223 0.314 0.000 2.322 41 L HA 0.779 5.118 4.340 -0.000 0.000 0.281 41 L C -0.719 176.305 176.870 0.256 0.000 1.014 41 L CA -0.373 54.616 54.840 0.249 0.000 0.815 41 L CB 1.584 43.716 42.059 0.120 0.000 1.247 41 L HN 1.081 nan 8.230 nan 0.000 0.421 42 R N 2.595 123.279 120.500 0.306 0.000 2.799 42 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 42 R C -1.066 175.429 176.300 0.325 0.000 1.010 42 R CA -0.920 55.299 56.100 0.198 0.000 0.916 42 R CB 1.576 31.921 30.300 0.074 0.000 1.228 42 R HN 0.589 nan 8.270 nan 0.000 0.469 43 Q N 1.746 121.660 119.800 0.191 0.000 2.332 43 Q HA 0.151 4.490 4.340 -0.000 0.000 0.263 43 Q C -0.696 175.270 176.000 -0.057 0.000 0.979 43 Q CA -0.168 55.650 55.803 0.025 0.000 0.885 43 Q CB 1.255 29.961 28.738 -0.054 0.000 1.218 43 Q HN 0.599 nan 8.270 nan 0.000 0.405 44 S N 2.101 117.746 115.700 -0.091 0.000 2.592 44 S HA 0.251 4.720 4.470 -0.000 0.000 0.271 44 S C 0.190 174.717 174.600 -0.122 0.000 1.326 44 S CA -0.453 57.694 58.200 -0.087 0.000 1.024 44 S CB 0.456 63.635 63.200 -0.036 0.000 0.921 44 S HN 0.747 nan 8.310 nan 0.000 0.527 45 R N 1.808 122.211 120.500 -0.160 0.000 2.577 45 R HA 0.285 4.625 4.340 -0.000 0.000 0.344 45 R C 0.159 176.402 176.300 -0.095 0.000 1.037 45 R CA -0.171 55.837 56.100 -0.153 0.000 1.102 45 R CB -0.052 30.134 30.300 -0.190 0.000 1.313 45 R HN 0.639 nan 8.270 nan 0.000 0.561 46 N N -0.716 117.916 118.700 -0.114 0.000 2.036 46 N HA -0.004 4.736 4.740 -0.000 0.000 0.228 46 N C -0.871 174.760 175.510 0.203 0.000 1.368 46 N CA -0.110 52.896 53.050 -0.073 0.000 0.846 46 N CB 0.704 38.883 38.487 -0.514 0.000 1.145 46 N HN -0.013 nan 8.380 nan 0.000 0.502 47 Y N 2.156 122.438 120.300 -0.031 0.000 2.332 47 Y HA 0.399 4.948 4.550 -0.000 0.000 0.326 47 Y C 0.284 176.192 175.900 0.013 0.000 0.978 47 Y CA -1.645 56.455 58.100 -0.001 0.000 1.205 47 Y CB 1.048 39.505 38.460 -0.004 0.000 1.131 47 Y HN -0.128 nan 8.280 nan 0.000 0.462 48 L N 2.491 123.819 121.223 0.176 0.000 2.667 48 L HA -0.097 4.242 4.340 -0.000 0.000 0.296 48 L C 1.538 178.462 176.870 0.090 0.000 1.252 48 L CA 1.732 56.646 54.840 0.125 0.000 0.891 48 L CB -0.385 41.732 42.059 0.097 0.000 1.141 48 L HN 1.030 nan 8.230 nan 0.000 0.501 49 G N 3.343 112.176 108.800 0.054 0.000 2.429 49 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.314 49 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.314 49 G C 0.819 175.704 174.900 -0.025 0.000 0.957 49 G CA 0.715 45.816 45.100 0.002 0.000 0.806 49 G HN 1.041 nan 8.290 nan 0.000 0.511 50 G N -1.534 107.250 108.800 -0.027 0.000 2.543 50 G HA2 0.753 4.713 3.960 -0.000 0.000 0.267 50 G HA3 0.753 4.713 3.960 -0.000 0.000 0.267 50 G C -0.546 174.232 174.900 -0.204 0.000 1.406 50 G CA -0.964 44.200 45.100 0.107 0.000 1.048 50 G HN 0.273 nan 8.290 nan 0.000 0.548 51 F N -1.853 118.118 119.950 0.035 0.000 2.715 51 F HA 0.720 5.247 4.527 -0.000 0.000 0.318 51 F C 0.196 176.019 175.800 0.039 0.000 1.141 51 F CA -0.794 57.213 58.000 0.012 0.000 0.950 51 F CB 1.916 40.867 39.000 -0.080 0.000 1.374 51 F HN 0.665 nan 8.300 nan 0.000 0.477 52 A N 1.495 124.486 122.820 0.285 0.000 2.393 52 A HA 0.766 5.086 4.320 -0.000 0.000 0.306 52 A C -2.080 175.635 177.584 0.218 0.000 1.050 52 A CA -0.620 51.533 52.037 0.194 0.000 0.724 52 A CB 1.671 20.732 19.000 0.102 0.000 1.248 52 A HN 0.758 nan 8.150 nan 0.000 0.424 53 L N 2.386 123.738 121.223 0.216 0.000 2.333 53 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 53 L C -0.641 176.375 176.870 0.244 0.000 1.004 53 L CA -0.289 54.678 54.840 0.210 0.000 0.820 53 L CB 1.930 44.068 42.059 0.131 0.000 1.247 53 L HN 0.833 nan 8.230 nan 0.000 0.416 54 S N 4.386 120.229 115.700 0.239 0.000 2.502 54 S HA 0.725 5.194 4.470 -0.000 0.000 0.304 54 S C -0.529 174.183 174.600 0.185 0.000 1.097 54 S CA -0.744 57.535 58.200 0.131 0.000 1.045 54 S CB 1.920 65.206 63.200 0.143 0.000 1.019 54 S HN 0.471 nan 8.310 nan 0.000 0.481 55 V N -0.781 119.223 119.914 0.149 0.000 2.709 55 V HA 0.960 5.080 4.120 -0.000 0.000 0.308 55 V C -0.068 176.162 176.094 0.227 0.000 1.062 55 V CA -1.313 61.133 62.300 0.244 0.000 0.901 55 V CB 1.058 33.041 31.823 0.266 0.000 1.003 55 V HN 1.124 nan 8.190 nan 0.000 0.425 56 A N 3.322 126.276 122.820 0.224 0.000 2.404 56 A HA 0.722 5.042 4.320 -0.000 0.000 0.273 56 A C -0.282 177.474 177.584 0.285 0.000 1.144 56 A CA 0.195 52.349 52.037 0.195 0.000 0.806 56 A CB -0.510 18.579 19.000 0.148 0.000 1.080 56 A HN 1.773 nan 8.150 nan 0.000 0.509 57 H N 0.546 119.742 119.070 0.210 0.000 3.188 57 H HA 0.449 5.005 4.556 -0.000 0.000 0.325 57 H C 0.254 175.701 175.328 0.198 0.000 1.033 57 H CA 0.590 56.749 56.048 0.185 0.000 1.443 57 H CB 0.755 30.605 29.762 0.146 0.000 1.968 57 H HN 1.646 nan 8.280 nan 0.000 0.449 58 G N 4.240 112.791 108.800 -0.415 0.000 2.171 58 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.238 58 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.238 58 G C 0.699 175.557 174.900 -0.071 0.000 1.039 58 G CA 0.511 45.467 45.100 -0.240 0.000 0.759 58 G HN 1.098 nan 8.290 nan 0.000 0.501 59 R N -2.323 118.142 120.500 -0.058 0.000 4.021 59 R HA -0.262 4.077 4.340 -0.000 0.000 0.448 59 R C 1.054 177.339 176.300 -0.026 0.000 0.916 59 R CA 2.167 58.251 56.100 -0.027 0.000 1.618 59 R CB -1.560 28.724 30.300 -0.027 0.000 2.271 59 R HN 0.612 nan 8.270 nan 0.000 0.507 60 K N 1.336 121.715 120.400 -0.035 0.000 2.098 60 K HA 0.715 5.035 4.320 -0.000 0.000 0.244 60 K C -0.040 176.438 176.600 -0.204 0.000 1.014 60 K CA -0.027 56.194 56.287 -0.109 0.000 0.917 60 K CB 1.162 33.589 32.500 -0.121 0.000 1.072 60 K HN 0.189 nan 8.250 nan 0.000 0.477 61 A N 1.300 123.912 122.820 -0.346 0.000 2.340 61 A HA 0.441 4.761 4.320 -0.000 0.000 0.331 61 A C -1.090 176.018 177.584 -0.792 0.000 1.140 61 A CA -0.722 51.063 52.037 -0.418 0.000 0.801 61 A CB 0.629 19.456 19.000 -0.287 0.000 1.234 61 A HN 0.666 nan 8.150 nan 0.000 0.469 62 H N 2.213 121.110 119.070 -0.289 0.000 2.646 62 H HA 0.310 4.866 4.556 -0.000 0.000 0.328 62 H C -1.000 174.031 175.328 -0.496 0.000 0.998 62 H CA -0.333 55.509 56.048 -0.344 0.000 1.225 62 H CB 0.974 30.636 29.762 -0.168 0.000 1.457 62 H HN 0.669 nan 8.280 nan 0.000 0.505 63 H N 3.475 122.402 119.070 -0.237 0.000 2.519 63 H HA 0.179 4.735 4.556 -0.000 0.000 0.316 63 H C -0.664 174.431 175.328 -0.389 0.000 1.065 63 H CA -0.201 55.722 56.048 -0.208 0.000 1.264 63 H CB 0.953 30.628 29.762 -0.145 0.000 1.413 63 H HN 0.531 nan 8.280 nan 0.000 0.465 64 Y N 0.709 121.091 120.300 0.136 0.000 2.364 64 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 64 Y C 0.747 176.688 175.900 0.068 0.000 0.975 64 Y CA -0.581 57.559 58.100 0.067 0.000 1.089 64 Y CB 2.181 40.640 38.460 -0.002 0.000 1.192 64 Y HN 0.445 nan 8.280 nan 0.000 0.454 65 T N 5.280 119.973 114.554 0.232 0.000 2.743 65 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 65 T C -0.429 174.399 174.700 0.212 0.000 0.972 65 T CA -0.419 61.785 62.100 0.172 0.000 0.967 65 T CB -0.332 68.590 68.868 0.089 0.000 0.926 65 T HN 0.499 nan 8.240 nan 0.000 0.459 66 I N 5.887 126.583 120.570 0.211 0.000 2.281 66 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 66 I C 0.743 177.028 176.117 0.281 0.000 1.085 66 I CA -0.366 61.059 61.300 0.207 0.000 1.257 66 I CB 0.568 38.661 38.000 0.154 0.000 1.430 66 I HN 0.608 nan 8.210 nan 0.000 0.489 67 E N 5.790 126.144 120.200 0.257 0.000 2.313 67 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 67 E C -0.136 176.634 176.600 0.283 0.000 1.038 67 E CA -0.907 55.635 56.400 0.236 0.000 0.863 67 E CB 1.160 30.937 29.700 0.127 0.000 1.060 67 E HN 0.357 nan 8.360 nan 0.000 0.402 68 R N 2.459 123.121 120.500 0.270 0.000 2.196 68 R HA 0.069 4.409 4.340 -0.000 0.000 0.340 68 R C -0.425 175.891 176.300 0.027 0.000 1.043 68 R CA -0.290 55.951 56.100 0.235 0.000 0.883 68 R CB 0.475 30.942 30.300 0.279 0.000 1.078 68 R HN 0.232 nan 8.270 nan 0.000 0.462 69 E N 4.855 125.031 120.200 -0.040 0.000 2.384 69 E HA -0.009 4.340 4.350 -0.000 0.000 0.266 69 E C 0.876 177.422 176.600 -0.091 0.000 1.012 69 E CA -0.095 56.270 56.400 -0.059 0.000 0.901 69 E CB 0.500 30.162 29.700 -0.063 0.000 0.967 69 E HN 0.640 nan 8.360 nan 0.000 0.435 70 L N 2.152 123.338 121.223 -0.062 0.000 2.137 70 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 70 L C 1.421 178.247 176.870 -0.073 0.000 1.085 70 L CA 1.463 56.268 54.840 -0.058 0.000 0.760 70 L CB -0.997 41.038 42.059 -0.042 0.000 0.893 70 L HN 0.356 nan 8.230 nan 0.000 0.434 71 N N 0.717 119.368 118.700 -0.082 0.000 2.585 71 N HA -0.076 4.663 4.740 -0.000 0.000 0.188 71 N C 1.629 177.066 175.510 -0.121 0.000 1.102 71 N CA 1.131 54.129 53.050 -0.086 0.000 0.920 71 N CB -0.389 38.049 38.487 -0.081 0.000 0.963 71 N HN 0.569 nan 8.380 nan 0.000 0.447 72 G N -0.104 108.593 108.800 -0.172 0.000 2.176 72 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 72 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 72 G C 0.277 174.892 174.900 -0.475 0.000 0.979 72 G CA 0.696 45.644 45.100 -0.253 0.000 0.641 72 G HN 0.720 nan 8.290 nan 0.000 0.530 73 T N -1.347 112.982 114.554 -0.375 0.000 2.918 73 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 73 T C -0.131 174.321 174.700 -0.413 0.000 1.001 73 T CA -0.629 61.255 62.100 -0.361 0.000 1.041 73 T CB 1.771 70.554 68.868 -0.141 0.000 1.028 73 T HN 0.432 nan 8.240 nan 0.000 0.511 74 Y N -0.075 120.259 120.300 0.057 0.000 2.487 74 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 74 Y C 0.304 176.273 175.900 0.114 0.000 1.076 74 Y CA -1.143 57.005 58.100 0.080 0.000 1.115 74 Y CB 2.112 40.611 38.460 0.064 0.000 1.235 74 Y HN 1.133 nan 8.280 nan 0.000 0.468 75 A N 2.239 125.219 122.820 0.268 0.000 2.518 75 A HA 0.527 4.847 4.320 -0.000 0.000 0.295 75 A C -1.294 176.384 177.584 0.155 0.000 1.052 75 A CA -0.754 51.416 52.037 0.220 0.000 0.824 75 A CB 0.173 19.268 19.000 0.159 0.000 1.325 75 A HN 0.710 nan 8.150 nan 0.000 0.394 76 I N 2.215 122.857 120.570 0.119 0.000 2.752 76 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 76 I C 1.407 177.586 176.117 0.103 0.000 1.197 76 I CA 0.807 62.167 61.300 0.102 0.000 1.432 76 I CB 0.670 38.682 38.000 0.020 0.000 1.359 76 I HN 0.850 nan 8.210 nan 0.000 0.571 77 A N 5.473 128.361 122.820 0.114 0.000 2.598 77 A HA 0.330 4.649 4.320 -0.000 0.000 0.239 77 A C 1.472 179.101 177.584 0.075 0.000 1.032 77 A CA 0.614 52.706 52.037 0.090 0.000 0.760 77 A CB -0.686 18.375 19.000 0.101 0.000 0.946 77 A HN 1.439 nan 8.150 nan 0.000 0.512 78 G N 1.193 110.026 108.800 0.056 0.000 2.195 78 G HA2 0.122 4.082 3.960 -0.000 0.000 0.246 78 G HA3 0.122 4.082 3.960 -0.000 0.000 0.246 78 G C 0.865 175.790 174.900 0.043 0.000 0.984 78 G CA 0.530 45.658 45.100 0.046 0.000 0.633 78 G HN 2.226 nan 8.290 nan 0.000 0.525 79 G N -1.056 107.775 108.800 0.052 0.000 2.816 79 G HA2 0.688 4.647 3.960 -0.000 0.000 0.288 79 G HA3 0.688 4.647 3.960 -0.000 0.000 0.288 79 G C -0.060 174.848 174.900 0.012 0.000 1.334 79 G CA -0.070 45.061 45.100 0.051 0.000 0.978 79 G HN 0.579 nan 8.290 nan 0.000 0.493 80 R N -0.828 119.635 120.500 -0.061 0.000 2.740 80 R HA 0.162 4.502 4.340 -0.000 0.000 0.263 80 R C 0.216 176.346 176.300 -0.282 0.000 0.997 80 R CA 0.898 56.853 56.100 -0.240 0.000 1.108 80 R CB 0.104 30.125 30.300 -0.466 0.000 0.969 80 R HN 0.600 nan 8.270 nan 0.000 0.431 81 T N 1.332 115.689 114.554 -0.328 0.000 2.794 81 T HA 0.395 4.744 4.350 -0.000 0.000 0.280 81 T C -0.847 173.625 174.700 -0.380 0.000 0.987 81 T CA -0.873 61.123 62.100 -0.174 0.000 0.993 81 T CB 1.154 69.973 68.868 -0.082 0.000 0.939 81 T HN 0.704 nan 8.240 nan 0.000 0.449 82 H N 1.550 120.582 119.070 -0.064 0.000 2.651 82 H HA 0.748 5.304 4.556 -0.000 0.000 0.353 82 H C 1.281 176.613 175.328 0.007 0.000 1.178 82 H CA -0.543 55.468 56.048 -0.061 0.000 1.224 82 H CB 1.156 30.868 29.762 -0.082 0.000 1.702 82 H HN 0.760 nan 8.280 nan 0.000 0.550 83 A N 1.446 124.336 122.820 0.118 0.000 1.858 83 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 83 A C 0.780 178.477 177.584 0.188 0.000 1.190 83 A CA 1.773 53.863 52.037 0.089 0.000 0.617 83 A CB -0.492 18.539 19.000 0.053 0.000 0.827 83 A HN 0.692 nan 8.150 nan 0.000 0.443 84 S N -3.002 112.807 115.700 0.181 0.000 2.595 84 S HA 0.559 5.029 4.470 -0.000 0.000 0.281 84 S C -2.266 172.283 174.600 -0.085 0.000 1.117 84 S CA -0.870 57.428 58.200 0.162 0.000 0.873 84 S CB 1.861 65.088 63.200 0.046 0.000 1.108 84 S HN 0.026 nan 8.310 nan 0.000 0.477 85 P HA -0.172 nan 4.420 nan 0.000 0.217 85 P C 1.570 178.645 177.300 -0.375 0.000 1.151 85 P CA 2.190 64.924 63.100 -0.610 0.000 0.849 85 P CB -0.401 30.565 31.700 -1.223 0.000 0.787 86 A N 0.469 123.093 122.820 -0.326 0.000 1.917 86 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 86 A C 2.028 179.530 177.584 -0.137 0.000 1.182 86 A CA 2.313 54.217 52.037 -0.221 0.000 0.633 86 A CB -1.255 17.588 19.000 -0.261 0.000 0.819 86 A HN 0.127 nan 8.150 nan 0.000 0.448 87 D N -0.275 120.088 120.400 -0.063 0.000 2.077 87 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 87 D C 1.922 178.255 176.300 0.056 0.000 0.986 87 D CA 1.235 55.273 54.000 0.064 0.000 0.829 87 D CB -0.810 40.053 40.800 0.105 0.000 0.983 87 D HN 0.277 nan 8.370 nan 0.000 0.453 88 L N 1.435 122.597 121.223 -0.103 0.000 2.058 88 L HA -0.280 4.060 4.340 -0.000 0.000 0.226 88 L C 2.219 179.037 176.870 -0.087 0.000 1.089 88 L CA 1.664 56.258 54.840 -0.409 0.000 0.799 88 L CB -1.297 40.415 42.059 -0.578 0.000 0.900 88 L HN 0.128 nan 8.230 nan 0.000 0.442 89 C N -1.143 118.102 119.300 -0.091 0.000 2.436 89 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 89 C C 2.579 177.602 174.990 0.055 0.000 1.241 89 C CA 0.715 59.682 59.018 -0.085 0.000 1.721 89 C CB -1.336 26.323 27.740 -0.134 0.000 2.043 89 C HN 0.678 nan 8.230 nan 0.000 0.472 90 H N -0.931 118.158 119.070 0.032 0.000 2.394 90 H HA -0.196 4.360 4.556 -0.000 0.000 0.297 90 H C 1.860 177.238 175.328 0.084 0.000 1.113 90 H CA 2.284 58.361 56.048 0.047 0.000 1.277 90 H CB -0.669 29.124 29.762 0.053 0.000 1.370 90 H HN 0.749 nan 8.280 nan 0.000 0.506 91 Y N 0.041 120.406 120.300 0.107 0.000 2.243 91 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 91 Y C 2.255 178.119 175.900 -0.060 0.000 1.124 91 Y CA 1.561 59.672 58.100 0.019 0.000 1.159 91 Y CB -0.509 37.982 38.460 0.052 0.000 1.008 91 Y HN 0.208 nan 8.280 nan 0.000 0.527 92 H N -0.904 118.307 119.070 0.235 0.000 2.555 92 H HA -0.003 4.553 4.556 -0.000 0.000 0.269 92 H C 2.299 177.580 175.328 -0.079 0.000 0.988 92 H CA 0.932 57.000 56.048 0.033 0.000 1.178 92 H CB 0.145 29.909 29.762 0.004 0.000 1.373 92 H HN 0.393 nan 8.280 nan 0.000 0.588 93 S N -0.045 115.685 115.700 0.050 0.000 2.489 93 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 93 S C 1.535 176.126 174.600 -0.015 0.000 0.995 93 S CA 0.642 58.867 58.200 0.042 0.000 0.934 93 S CB 0.269 63.528 63.200 0.098 0.000 0.771 93 S HN 0.505 nan 8.310 nan 0.000 0.522 94 Q N -0.394 119.346 119.800 -0.099 0.000 2.245 94 Q HA 0.390 4.729 4.340 -0.000 0.000 0.236 94 Q C -0.181 175.692 176.000 -0.211 0.000 0.842 94 Q CA 0.019 55.739 55.803 -0.137 0.000 0.945 94 Q CB 0.655 29.301 28.738 -0.153 0.000 1.122 94 Q HN 0.574 nan 8.270 nan 0.000 0.506 95 E N 1.180 121.193 120.200 -0.313 0.000 2.246 95 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 95 E C 0.232 176.715 176.600 -0.196 0.000 0.880 95 E CA -0.126 56.049 56.400 -0.374 0.000 0.762 95 E CB 1.665 30.876 29.700 -0.816 0.000 1.180 95 E HN 0.050 nan 8.360 nan 0.000 0.416 96 S N 3.863 119.508 115.700 -0.093 0.000 2.349 96 S HA -0.180 4.290 4.470 -0.000 0.000 0.216 96 S C 0.632 175.285 174.600 0.088 0.000 1.033 96 S CA 1.496 59.700 58.200 0.007 0.000 1.021 96 S CB -0.207 62.976 63.200 -0.030 0.000 0.968 96 S HN 0.831 nan 8.310 nan 0.000 0.426 97 D N 0.799 121.206 120.400 0.012 0.000 3.278 97 D HA -0.082 4.557 4.640 -0.000 0.000 0.233 97 D C 0.862 177.231 176.300 0.115 0.000 1.149 97 D CA 1.728 55.765 54.000 0.063 0.000 0.957 97 D CB -1.555 39.294 40.800 0.082 0.000 0.913 97 D HN 1.175 nan 8.370 nan 0.000 0.409 98 G N 1.900 110.725 108.800 0.043 0.000 2.480 98 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 98 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 98 G C 0.750 175.629 174.900 -0.034 0.000 1.073 98 G CA 0.369 45.479 45.100 0.017 0.000 0.643 98 G HN 0.679 nan 8.290 nan 0.000 0.525 99 L N 2.457 123.647 121.223 -0.055 0.000 2.584 99 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 99 L C 2.634 179.434 176.870 -0.116 0.000 1.195 99 L CA 0.946 55.669 54.840 -0.195 0.000 0.920 99 L CB 0.980 42.936 42.059 -0.172 0.000 1.173 99 L HN 0.595 nan 8.230 nan 0.000 0.489 100 V N 2.510 122.362 119.914 -0.103 0.000 2.592 100 V HA -0.229 3.891 4.120 -0.000 0.000 0.262 100 V C 0.866 176.744 176.094 -0.361 0.000 1.108 100 V CA 1.473 63.627 62.300 -0.243 0.000 1.121 100 V CB -1.533 30.034 31.823 -0.426 0.000 0.689 100 V HN 0.967 nan 8.190 nan 0.000 0.479 101 C N -2.991 116.167 119.300 -0.236 0.000 3.233 101 C HA 0.580 5.039 4.460 -0.000 0.000 0.358 101 C C -0.631 174.323 174.990 -0.060 0.000 1.461 101 C CA -1.225 57.675 59.018 -0.196 0.000 1.180 101 C CB 0.826 28.381 27.740 -0.309 0.000 1.604 101 C HN 0.362 nan 8.230 nan 0.000 0.437 102 L N 2.021 123.235 121.223 -0.015 0.000 2.371 102 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 102 L C -0.052 176.864 176.870 0.076 0.000 1.124 102 L CA -0.184 54.670 54.840 0.023 0.000 0.816 102 L CB 1.336 43.407 42.059 0.019 0.000 1.129 102 L HN 0.680 nan 8.230 nan 0.000 0.448 103 L N 5.350 126.626 121.223 0.090 0.000 2.422 103 L HA 0.117 4.457 4.340 -0.000 0.000 0.256 103 L C 1.411 178.447 176.870 0.275 0.000 1.202 103 L CA -0.163 54.801 54.840 0.208 0.000 1.119 103 L CB 0.066 42.111 42.059 -0.024 0.000 1.383 103 L HN 0.702 nan 8.230 nan 0.000 0.411 104 K N 1.395 121.907 120.400 0.188 0.000 1.975 104 K HA -0.019 4.301 4.320 -0.000 0.000 0.217 104 K C 0.720 177.344 176.600 0.040 0.000 1.037 104 K CA 0.830 57.175 56.287 0.097 0.000 0.971 104 K CB 0.134 32.669 32.500 0.058 0.000 0.749 104 K HN 0.263 nan 8.250 nan 0.000 0.444 105 K N 2.386 122.759 120.400 -0.046 0.000 2.185 105 K HA 0.257 4.577 4.320 -0.000 0.000 0.269 105 K C -2.502 173.766 176.600 -0.553 0.000 0.987 105 K CA -2.283 53.878 56.287 -0.211 0.000 0.865 105 K CB 1.732 34.146 32.500 -0.143 0.000 1.090 105 K HN 0.016 nan 8.250 nan 0.000 0.450 106 P HA 0.180 nan 4.420 nan 0.000 0.280 106 P C -1.103 175.959 177.300 -0.395 0.000 1.272 106 P CA -0.517 61.858 63.100 -1.208 0.000 0.819 106 P CB 0.616 31.663 31.700 -1.090 0.000 1.122 107 F N 1.771 121.580 119.950 -0.236 0.000 2.375 107 F HA 0.414 4.941 4.527 -0.000 0.000 0.361 107 F C -0.268 175.648 175.800 0.193 0.000 1.117 107 F CA -1.162 56.864 58.000 0.043 0.000 1.037 107 F CB 0.116 39.217 39.000 0.168 0.000 1.192 107 F HN 0.115 nan 8.300 nan 0.000 0.452 108 N N 3.526 122.466 118.700 0.400 0.000 2.513 108 N HA 0.237 4.977 4.740 -0.000 0.000 0.274 108 N C -0.545 175.378 175.510 0.689 0.000 1.189 108 N CA -0.428 52.879 53.050 0.429 0.000 0.975 108 N CB 0.550 39.149 38.487 0.188 0.000 1.157 108 N HN 0.483 nan 8.380 nan 0.000 0.465 109 R N 1.955 122.766 120.500 0.518 0.000 2.633 109 R HA 0.037 4.377 4.340 -0.000 0.000 0.357 109 R C -2.080 174.494 176.300 0.457 0.000 0.923 109 R CA -0.739 55.757 56.100 0.661 0.000 1.046 109 R CB -0.379 30.119 30.300 0.332 0.000 0.924 109 R HN 0.446 nan 8.270 nan 0.000 0.413 110 P HA -0.191 nan 4.420 nan 0.000 0.267 110 P C -0.658 176.769 177.300 0.212 0.000 1.175 110 P CA 0.361 63.661 63.100 0.334 0.000 0.763 110 P CB 0.452 32.351 31.700 0.331 0.000 0.795 111 Q N 1.718 121.607 119.800 0.149 0.000 2.478 111 Q HA -0.020 4.319 4.340 -0.000 0.000 0.323 111 Q C 1.631 177.689 176.000 0.097 0.000 1.087 111 Q CA 2.102 57.968 55.803 0.106 0.000 1.056 111 Q CB -0.405 28.378 28.738 0.075 0.000 1.018 111 Q HN 0.873 nan 8.270 nan 0.000 0.387 112 G N 2.131 110.986 108.800 0.091 0.000 2.579 112 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.222 112 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.222 112 G C 0.198 175.149 174.900 0.085 0.000 1.201 112 G CA -0.050 45.096 45.100 0.076 0.000 0.710 112 G HN 0.585 nan 8.290 nan 0.000 0.516 113 V N 2.624 122.602 119.914 0.107 0.000 2.975 113 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 113 V C 0.745 176.908 176.094 0.114 0.000 1.186 113 V CA 0.936 63.304 62.300 0.112 0.000 1.311 113 V CB 1.177 33.090 31.823 0.150 0.000 0.917 113 V HN 0.649 nan 8.190 nan 0.000 0.512 114 Q N 3.223 123.075 119.800 0.086 0.000 2.495 114 Q HA 0.549 4.889 4.340 -0.000 0.000 0.283 114 Q C -2.574 173.451 176.000 0.042 0.000 1.097 114 Q CA -1.946 53.897 55.803 0.065 0.000 0.836 114 Q CB 1.543 30.306 28.738 0.042 0.000 1.426 114 Q HN 0.501 nan 8.270 nan 0.000 0.459 115 P HA 0.260 nan 4.420 nan 0.000 0.285 115 P C -0.470 176.775 177.300 -0.092 0.000 1.259 115 P CA -0.327 62.702 63.100 -0.118 0.000 0.794 115 P CB 0.921 32.498 31.700 -0.205 0.000 0.940 116 K N 1.315 121.644 120.400 -0.119 0.000 2.258 116 K HA 0.290 4.609 4.320 -0.000 0.000 0.264 116 K C 0.343 176.892 176.600 -0.085 0.000 1.007 116 K CA 0.133 56.366 56.287 -0.089 0.000 0.941 116 K CB 0.477 32.917 32.500 -0.101 0.000 0.966 116 K HN 0.464 nan 8.250 nan 0.000 0.480 153 Q N -0.507 119.300 119.800 0.010 0.000 2.511 153 Q HA 0.139 4.478 4.340 -0.000 0.000 0.236 153 Q C 1.864 177.868 176.000 0.006 0.000 0.893 153 Q CA 0.273 56.079 55.803 0.006 0.000 0.947 153 Q CB 0.388 29.125 28.738 -0.002 0.000 1.110 153 Q HN 0.074 nan 8.270 nan 0.000 0.591 154 L N 1.801 123.026 121.223 0.003 0.000 2.011 154 L HA -0.301 4.039 4.340 -0.000 0.000 0.225 154 L C 2.139 179.002 176.870 -0.011 0.000 1.084 154 L CA 2.346 57.183 54.840 -0.006 0.000 0.791 154 L CB -1.764 40.292 42.059 -0.005 0.000 0.898 154 L HN 0.332 nan 8.230 nan 0.000 0.440 155 E N 0.258 120.461 120.200 0.004 0.000 2.082 155 E HA -0.340 4.010 4.350 -0.000 0.000 0.215 155 E C 2.074 178.677 176.600 0.006 0.000 1.048 155 E CA 2.128 58.536 56.400 0.013 0.000 0.869 155 E CB -0.393 29.337 29.700 0.051 0.000 0.773 155 E HN 0.308 nan 8.360 nan 0.000 0.466 156 K N 0.153 120.565 120.400 0.021 0.000 2.362 156 K HA -0.173 4.146 4.320 -0.000 0.000 0.202 156 K C 1.608 178.209 176.600 0.001 0.000 1.045 156 K CA 0.792 57.091 56.287 0.020 0.000 0.936 156 K CB 0.001 32.511 32.500 0.018 0.000 0.747 156 K HN 0.020 nan 8.250 nan 0.000 0.467 157 L N 0.013 121.227 121.223 -0.014 0.000 2.117 157 L HA 0.053 4.393 4.340 -0.000 0.000 0.200 157 L C 1.767 178.609 176.870 -0.047 0.000 1.110 157 L CA 1.168 55.997 54.840 -0.019 0.000 0.774 157 L CB -0.941 41.108 42.059 -0.017 0.000 0.934 157 L HN 0.071 nan 8.230 nan 0.000 0.456 158 I N 0.401 120.923 120.570 -0.080 0.000 2.300 158 I HA -0.306 3.864 4.170 -0.000 0.000 0.252 158 I C 2.558 178.535 176.117 -0.234 0.000 1.119 158 I CA 1.534 62.750 61.300 -0.140 0.000 1.384 158 I CB -1.439 36.460 38.000 -0.168 0.000 1.062 158 I HN 0.279 nan 8.210 nan 0.000 0.426 159 A N 0.452 123.131 122.820 -0.236 0.000 1.825 159 A HA -0.221 4.099 4.320 -0.000 0.000 0.214 159 A C 2.491 179.979 177.584 -0.160 0.000 1.206 159 A CA 2.779 54.627 52.037 -0.316 0.000 0.609 159 A CB -1.546 17.419 19.000 -0.059 0.000 0.851 159 A HN 0.495 nan 8.150 nan 0.000 0.445 160 T N -1.554 112.965 114.554 -0.058 0.000 2.760 160 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 160 T C 0.964 175.629 174.700 -0.059 0.000 1.047 160 T CA 1.857 63.923 62.100 -0.057 0.000 1.139 160 T CB -1.241 67.630 68.868 0.004 0.000 0.855 160 T HN 0.898 nan 8.240 nan 0.000 0.471 161 T N -1.897 112.691 114.554 0.057 0.000 3.327 161 T HA 0.843 5.193 4.350 -0.000 0.000 0.373 161 T C 0.367 175.145 174.700 0.131 0.000 1.589 161 T CA -0.343 61.922 62.100 0.274 0.000 1.497 161 T CB 1.072 70.047 68.868 0.179 0.000 1.032 161 T HN 0.320 nan 8.240 nan 0.000 0.640 162 A N 2.031 124.989 122.820 0.229 0.000 2.027 162 A HA 0.199 4.519 4.320 -0.000 0.000 0.196 162 A C 1.948 179.579 177.584 0.079 0.000 1.573 162 A CA 0.367 52.401 52.037 -0.004 0.000 1.097 162 A CB -0.367 18.461 19.000 -0.286 0.000 1.196 162 A HN 0.824 nan 8.150 nan 0.000 0.462 163 H N 1.332 120.316 119.070 -0.143 0.000 2.422 163 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 163 H C 1.136 176.389 175.328 -0.124 0.000 1.098 163 H CA 1.389 57.174 56.048 -0.438 0.000 1.315 163 H CB -0.764 28.534 29.762 -0.774 0.000 1.382 163 H HN 0.523 nan 8.280 nan 0.000 0.523 164 E N 1.037 120.946 120.200 -0.485 0.000 2.169 164 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 164 E C 1.825 178.388 176.600 -0.061 0.000 1.016 164 E CA 1.177 57.495 56.400 -0.136 0.000 0.817 164 E CB -0.085 29.505 29.700 -0.183 0.000 0.736 164 E HN 0.533 nan 8.360 nan 0.000 0.462 165 K N -0.060 120.284 120.400 -0.094 0.000 2.358 165 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 165 K C 0.150 176.674 176.600 -0.125 0.000 1.025 165 K CA -0.133 56.096 56.287 -0.096 0.000 1.104 165 K CB 0.388 32.851 32.500 -0.063 0.000 0.855 165 K HN -0.029 nan 8.250 nan 0.000 0.531 166 M N 1.574 121.033 119.600 -0.234 0.000 2.180 166 M HA 0.189 4.669 4.480 -0.000 0.000 0.358 166 M C -1.853 174.158 176.300 -0.482 0.000 1.233 166 M CA -2.680 52.373 55.300 -0.413 0.000 1.114 166 M CB 0.721 32.789 32.600 -0.887 0.000 1.594 166 M HN -0.256 nan 8.290 nan 0.000 0.467 167 P HA -0.207 nan 4.420 nan 0.000 0.218 167 P C 1.306 178.595 177.300 -0.018 0.000 1.154 167 P CA 1.911 64.974 63.100 -0.062 0.000 0.872 167 P CB -0.300 31.458 31.700 0.097 0.000 0.790 168 W N -2.648 118.693 121.300 0.069 0.000 2.937 168 W HA 0.177 4.837 4.660 -0.000 0.000 0.245 168 W C 0.009 176.706 176.519 0.296 0.000 1.306 168 W CA -0.285 57.047 57.345 -0.023 0.000 1.470 168 W CB -1.320 28.072 29.460 -0.114 0.000 1.132 168 W HN -0.094 nan 8.180 nan 0.000 0.675 169 F N 2.814 122.585 119.950 -0.298 0.000 2.411 169 F HA 0.378 4.904 4.527 -0.000 0.000 0.352 169 F C -0.015 175.785 175.800 -0.000 0.000 1.123 169 F CA -2.018 55.881 58.000 -0.168 0.000 1.044 169 F CB 0.440 39.096 39.000 -0.573 0.000 1.135 169 F HN -0.078 nan 8.300 nan 0.000 0.461 170 H N 5.991 124.782 119.070 -0.465 0.000 2.369 170 H HA 0.273 4.829 4.556 -0.000 0.000 0.228 170 H C 1.165 176.131 175.328 -0.603 0.000 1.548 170 H CA -0.090 55.689 56.048 -0.449 0.000 1.275 170 H CB 0.302 29.959 29.762 -0.175 0.000 1.549 170 H HN 0.960 nan 8.280 nan 0.000 0.542 171 G N 2.562 110.836 108.800 -0.877 0.000 2.561 171 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.451 171 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.451 171 G C 0.326 175.034 174.900 -0.320 0.000 1.381 171 G CA 0.506 45.246 45.100 -0.600 0.000 0.942 171 G HN 0.521 nan 8.290 nan 0.000 0.518 172 K N -0.338 119.961 120.400 -0.169 0.000 2.183 172 K HA 0.726 5.046 4.320 -0.000 0.000 0.274 172 K C -0.651 175.916 176.600 -0.055 0.000 1.009 172 K CA -0.477 55.762 56.287 -0.081 0.000 0.888 172 K CB 0.752 33.214 32.500 -0.065 0.000 1.078 172 K HN 0.544 nan 8.250 nan 0.000 0.459 173 I N 2.452 123.008 120.570 -0.023 0.000 2.828 173 I HA 0.128 4.298 4.170 -0.000 0.000 0.295 173 I C -0.685 175.430 176.117 -0.004 0.000 1.459 173 I CA -0.571 60.722 61.300 -0.011 0.000 1.015 173 I CB 2.294 40.296 38.000 0.003 0.000 1.345 173 I HN 0.892 nan 8.210 nan 0.000 0.449 174 S N 4.512 120.207 115.700 -0.009 0.000 2.563 174 S HA 0.057 4.527 4.470 -0.000 0.000 0.269 174 S C 1.175 175.761 174.600 -0.024 0.000 1.364 174 S CA 0.097 58.287 58.200 -0.017 0.000 1.010 174 S CB 0.688 63.879 63.200 -0.015 0.000 0.877 174 S HN 0.840 nan 8.310 nan 0.000 0.549 175 R N 0.319 120.784 120.500 -0.058 0.000 2.280 175 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 175 R C 0.812 177.074 176.300 -0.064 0.000 1.043 175 R CA 1.379 57.401 56.100 -0.128 0.000 1.006 175 R CB -0.168 29.992 30.300 -0.233 0.000 0.885 175 R HN 0.769 nan 8.270 nan 0.000 0.467 176 E N 0.651 120.838 120.200 -0.022 0.000 2.079 176 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 176 E C 1.496 178.109 176.600 0.022 0.000 0.961 176 E CA 0.849 57.255 56.400 0.011 0.000 0.823 176 E CB -0.236 29.467 29.700 0.004 0.000 0.789 176 E HN 0.331 nan 8.360 nan 0.000 0.459 177 E N 0.899 121.106 120.200 0.012 0.000 2.301 177 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 177 E C 1.773 178.386 176.600 0.023 0.000 1.017 177 E CA 1.538 57.947 56.400 0.015 0.000 0.831 177 E CB -0.153 29.553 29.700 0.010 0.000 0.742 177 E HN 0.258 nan 8.360 nan 0.000 0.491 178 S N 0.756 116.473 115.700 0.028 0.000 2.325 178 S HA -0.112 4.357 4.470 -0.000 0.000 0.214 178 S C 1.698 176.324 174.600 0.043 0.000 1.031 178 S CA 0.204 58.420 58.200 0.027 0.000 0.972 178 S CB -0.319 62.919 63.200 0.064 0.000 0.908 178 S HN 0.124 nan 8.310 nan 0.000 0.453 179 E N 1.896 122.151 120.200 0.092 0.000 2.110 179 E HA -0.319 4.031 4.350 -0.000 0.000 0.225 179 E C 2.091 178.713 176.600 0.037 0.000 1.063 179 E CA 2.131 58.580 56.400 0.081 0.000 0.906 179 E CB -0.743 29.010 29.700 0.088 0.000 0.795 179 E HN 0.637 nan 8.360 nan 0.000 0.479 180 Q N 0.195 120.014 119.800 0.032 0.000 1.549 180 Q HA -0.209 4.131 4.340 -0.000 0.000 0.504 180 Q C 2.160 178.170 176.000 0.017 0.000 1.004 180 Q CA 1.577 57.393 55.803 0.021 0.000 0.880 180 Q CB -0.507 28.242 28.738 0.019 0.000 0.946 180 Q HN 0.256 nan 8.270 nan 0.000 0.377 181 I N 0.307 120.889 120.570 0.020 0.000 2.310 181 I HA -0.312 3.858 4.170 -0.000 0.000 0.256 181 I C 2.050 178.171 176.117 0.008 0.000 1.060 181 I CA 1.505 62.819 61.300 0.025 0.000 1.362 181 I CB -0.753 37.272 38.000 0.041 0.000 1.044 181 I HN 0.228 nan 8.210 nan 0.000 0.443 182 V N -0.067 119.841 119.914 -0.010 0.000 2.535 182 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 182 V C 2.192 178.286 176.094 0.002 0.000 1.045 182 V CA 0.849 63.139 62.300 -0.015 0.000 1.058 182 V CB -0.028 31.784 31.823 -0.019 0.000 0.689 182 V HN 0.268 nan 8.190 nan 0.000 0.461 183 L N 0.361 121.588 121.223 0.005 0.000 2.395 183 L HA 0.108 4.447 4.340 -0.000 0.000 0.218 183 L C 1.073 177.947 176.870 0.007 0.000 1.130 183 L CA 0.915 55.758 54.840 0.005 0.000 0.826 183 L CB -0.907 41.156 42.059 0.006 0.000 0.941 183 L HN 0.212 nan 8.230 nan 0.000 0.451 184 I N -0.590 119.986 120.570 0.010 0.000 2.882 184 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 184 I C 1.377 177.502 176.117 0.013 0.000 1.139 184 I CA 0.387 61.694 61.300 0.012 0.000 1.379 184 I CB -0.779 37.230 38.000 0.015 0.000 1.410 184 I HN 0.294 nan 8.210 nan 0.000 0.594 185 G N 3.469 112.276 108.800 0.012 0.000 2.645 185 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 185 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 185 G C -0.011 174.897 174.900 0.013 0.000 1.322 185 G CA -0.017 45.091 45.100 0.014 0.000 0.898 185 G HN 0.858 nan 8.290 nan 0.000 0.573 186 S N 0.320 116.030 115.700 0.016 0.000 2.546 186 S HA 0.309 4.779 4.470 -0.000 0.000 0.290 186 S C 1.491 176.101 174.600 0.017 0.000 1.262 186 S CA 0.730 58.940 58.200 0.016 0.000 1.083 186 S CB 0.323 63.535 63.200 0.021 0.000 0.859 186 S HN 0.973 nan 8.310 nan 0.000 0.495 187 K N 3.028 123.435 120.400 0.011 0.000 2.546 187 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 187 K C 0.749 177.355 176.600 0.010 0.000 1.028 187 K CA -0.069 56.222 56.287 0.007 0.000 1.150 187 K CB -1.325 31.173 32.500 -0.003 0.000 0.876 187 K HN 0.483 nan 8.250 nan 0.000 0.508 188 T N 0.707 115.273 114.554 0.020 0.000 2.867 188 T HA -0.084 4.266 4.350 -0.000 0.000 0.290 188 T C 0.212 174.932 174.700 0.032 0.000 1.025 188 T CA -0.314 61.801 62.100 0.025 0.000 1.146 188 T CB -0.068 68.823 68.868 0.039 0.000 1.024 188 T HN 0.277 nan 8.240 nan 0.000 0.519 189 N N 2.632 121.344 118.700 0.020 0.000 2.453 189 N HA 0.358 5.098 4.740 -0.000 0.000 0.253 189 N C 1.487 177.034 175.510 0.061 0.000 1.252 189 N CA 1.189 54.254 53.050 0.026 0.000 0.917 189 N CB 0.501 38.987 38.487 -0.001 0.000 1.117 189 N HN 1.103 nan 8.380 nan 0.000 0.442 190 G N 0.404 109.256 108.800 0.085 0.000 2.179 190 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 190 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 190 G C 0.306 175.326 174.900 0.201 0.000 0.977 190 G CA 0.437 45.600 45.100 0.104 0.000 0.641 190 G HN 0.647 nan 8.290 nan 0.000 0.533 191 K N 0.370 120.886 120.400 0.195 0.000 2.401 191 K HA 0.514 4.834 4.320 -0.000 0.000 0.278 191 K C 0.380 177.175 176.600 0.326 0.000 1.018 191 K CA 0.088 56.526 56.287 0.252 0.000 0.981 191 K CB 0.018 32.589 32.500 0.119 0.000 0.933 191 K HN 0.581 nan 8.250 nan 0.000 0.477 192 F N 2.928 122.926 119.950 0.080 0.000 2.754 192 F HA 0.708 5.234 4.527 -0.000 0.000 0.320 192 F C -1.544 174.346 175.800 0.149 0.000 1.156 192 F CA -1.475 56.584 58.000 0.097 0.000 0.950 192 F CB 0.807 39.870 39.000 0.105 0.000 1.388 192 F HN 0.396 nan 8.300 nan 0.000 0.485 193 L N 0.774 122.052 121.223 0.093 0.000 2.921 193 L HA 0.688 5.027 4.340 -0.000 0.000 0.261 193 L C -2.196 174.880 176.870 0.344 0.000 0.984 193 L CA -1.108 53.791 54.840 0.098 0.000 0.951 193 L CB 2.293 44.199 42.059 -0.256 0.000 1.495 193 L HN 0.872 nan 8.230 nan 0.000 0.414 194 I N 0.820 121.705 120.570 0.526 0.000 2.509 194 I HA 0.688 4.858 4.170 -0.000 0.000 0.293 194 I C -0.827 175.679 176.117 0.649 0.000 1.020 194 I CA -0.686 60.976 61.300 0.603 0.000 1.088 194 I CB 1.867 40.288 38.000 0.703 0.000 1.267 194 I HN 0.811 nan 8.210 nan 0.000 0.430 195 R N 3.823 124.615 120.500 0.486 0.000 2.750 195 R HA 0.886 5.226 4.340 -0.000 0.000 0.281 195 R C -0.928 175.619 176.300 0.413 0.000 0.972 195 R CA -0.763 55.536 56.100 0.333 0.000 0.912 195 R CB 1.818 32.215 30.300 0.161 0.000 1.187 195 R HN 0.723 nan 8.270 nan 0.000 0.464 196 A N 2.607 125.607 122.820 0.299 0.000 2.309 196 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 196 A C 0.165 177.764 177.584 0.024 0.000 1.165 196 A CA -0.714 51.376 52.037 0.088 0.000 0.821 196 A CB 0.680 19.587 19.000 -0.156 0.000 1.102 196 A HN 0.850 nan 8.150 nan 0.000 0.500 197 R N 0.512 121.018 120.500 0.012 0.000 0.587 197 R HA 0.145 4.485 4.340 -0.000 0.000 0.048 197 R C 0.188 176.472 176.300 -0.027 0.000 0.448 197 R CA 1.546 57.653 56.100 0.011 0.000 2.164 197 R CB -0.058 30.260 30.300 0.030 0.000 0.482 197 R HN 0.793 nan 8.270 nan 0.000 0.806 198 D N -1.377 119.009 120.400 -0.024 0.000 2.415 198 D HA 0.103 4.743 4.640 -0.000 0.000 0.269 198 D C -0.804 175.478 176.300 -0.030 0.000 1.099 198 D CA 0.074 54.056 54.000 -0.030 0.000 0.865 198 D CB 0.242 41.032 40.800 -0.016 0.000 1.359 198 D HN 0.287 nan 8.370 nan 0.000 0.506 199 N N 2.169 120.859 118.700 -0.016 0.000 2.434 199 N HA -0.004 4.736 4.740 -0.000 0.000 0.273 199 N C 0.090 175.578 175.510 -0.037 0.000 1.210 199 N CA 0.007 53.054 53.050 -0.005 0.000 0.992 199 N CB 0.372 38.872 38.487 0.021 0.000 1.355 199 N HN 0.112 nan 8.380 nan 0.000 0.495 200 N N 1.600 120.269 118.700 -0.052 0.000 2.310 200 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 200 N C 1.682 177.119 175.510 -0.122 0.000 1.001 200 N CA 1.424 54.415 53.050 -0.099 0.000 0.890 200 N CB -0.025 38.436 38.487 -0.042 0.000 0.972 200 N HN 0.636 nan 8.380 nan 0.000 0.445 201 G N -1.353 107.445 108.800 -0.003 0.000 3.284 201 G HA2 0.098 4.058 3.960 -0.000 0.000 0.236 201 G HA3 0.098 4.058 3.960 -0.000 0.000 0.236 201 G C -0.206 174.820 174.900 0.209 0.000 1.158 201 G CA -0.270 44.907 45.100 0.129 0.000 0.774 201 G HN 0.223 nan 8.290 nan 0.000 0.545 202 S N -0.008 115.732 115.700 0.067 0.000 2.640 202 S HA 0.696 5.166 4.470 -0.000 0.000 0.320 202 S C -0.971 173.705 174.600 0.127 0.000 1.097 202 S CA -0.776 57.526 58.200 0.170 0.000 1.092 202 S CB 0.401 63.662 63.200 0.103 0.000 0.988 202 S HN 0.162 nan 8.310 nan 0.000 0.470 203 Y N 1.954 122.340 120.300 0.144 0.000 2.699 203 Y HA 0.873 5.423 4.550 -0.000 0.000 0.326 203 Y C 0.555 176.564 175.900 0.181 0.000 1.141 203 Y CA -1.139 57.075 58.100 0.190 0.000 1.246 203 Y CB 0.922 39.517 38.460 0.225 0.000 1.426 203 Y HN 0.769 nan 8.280 nan 0.000 0.559 204 A N 0.524 123.586 122.820 0.403 0.000 2.539 204 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 204 A C -2.133 175.651 177.584 0.333 0.000 1.073 204 A CA -0.758 51.464 52.037 0.308 0.000 0.700 204 A CB 1.737 20.875 19.000 0.229 0.000 1.296 204 A HN 0.691 nan 8.150 nan 0.000 0.405 205 L N 1.244 122.659 121.223 0.320 0.000 2.313 205 L HA 0.590 4.930 4.340 -0.000 0.000 0.283 205 L C -1.374 175.678 176.870 0.303 0.000 1.013 205 L CA -0.288 54.749 54.840 0.328 0.000 0.816 205 L CB 0.899 43.148 42.059 0.317 0.000 1.236 205 L HN 0.821 nan 8.230 nan 0.000 0.419 206 C N 6.429 125.896 119.300 0.278 0.000 2.396 206 C HA 0.672 5.131 4.460 -0.000 0.000 0.321 206 C C -0.003 175.085 174.990 0.163 0.000 1.233 206 C CA -0.853 58.273 59.018 0.181 0.000 1.440 206 C CB 1.103 28.959 27.740 0.193 0.000 2.110 206 C HN 0.771 nan 8.230 nan 0.000 0.473 207 L N 1.697 122.965 121.223 0.075 0.000 2.409 207 L HA 0.869 5.208 4.340 -0.000 0.000 0.255 207 L C -1.578 175.314 176.870 0.036 0.000 1.027 207 L CA -0.859 54.050 54.840 0.114 0.000 0.834 207 L CB 1.659 43.808 42.059 0.151 0.000 1.426 207 L HN 0.522 nan 8.230 nan 0.000 0.411 208 L N 1.973 123.241 121.223 0.074 0.000 2.275 208 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 208 L C -1.046 175.880 176.870 0.094 0.000 1.046 208 L CA 0.280 55.151 54.840 0.051 0.000 0.805 208 L CB 0.795 42.879 42.059 0.041 0.000 1.193 208 L HN 0.782 nan 8.230 nan 0.000 0.426 209 H N 4.550 123.596 119.070 -0.041 0.000 3.078 209 H HA 0.378 4.934 4.556 -0.000 0.000 0.319 209 H C -0.946 174.359 175.328 -0.038 0.000 0.995 209 H CA -0.379 55.645 56.048 -0.039 0.000 1.417 209 H CB 0.581 30.310 29.762 -0.055 0.000 1.598 209 H HN 0.680 nan 8.280 nan 0.000 0.515 210 E N 3.939 123.881 120.200 -0.430 0.000 2.271 210 E HA -0.202 4.147 4.350 -0.000 0.000 0.223 210 E C 1.159 177.662 176.600 -0.162 0.000 1.223 210 E CA 1.248 57.444 56.400 -0.341 0.000 0.704 210 E CB -1.968 27.442 29.700 -0.484 0.000 1.194 210 E HN 1.223 nan 8.360 nan 0.000 0.375 211 G N -0.469 108.271 108.800 -0.100 0.000 2.220 211 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.269 211 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.269 211 G C 0.355 175.230 174.900 -0.041 0.000 0.977 211 G CA 1.083 46.149 45.100 -0.056 0.000 0.634 211 G HN 0.391 nan 8.290 nan 0.000 0.539 212 K N 0.172 120.547 120.400 -0.042 0.000 2.164 212 K HA 0.633 4.953 4.320 -0.000 0.000 0.258 212 K C -0.278 176.300 176.600 -0.036 0.000 0.951 212 K CA -0.721 55.550 56.287 -0.026 0.000 0.844 212 K CB 2.038 34.534 32.500 -0.006 0.000 1.099 212 K HN 0.018 nan 8.250 nan 0.000 0.435 213 V N 5.812 125.677 119.914 -0.082 0.000 2.465 213 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 213 V C -0.381 175.520 176.094 -0.323 0.000 1.045 213 V CA -0.493 61.705 62.300 -0.169 0.000 0.938 213 V CB 0.930 32.651 31.823 -0.170 0.000 0.986 213 V HN 0.627 nan 8.190 nan 0.000 0.467 214 L N 6.357 127.365 121.223 -0.358 0.000 2.346 214 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 214 L C -0.921 175.647 176.870 -0.503 0.000 1.006 214 L CA -0.786 53.788 54.840 -0.444 0.000 0.817 214 L CB 1.799 43.633 42.059 -0.375 0.000 1.272 214 L HN 0.630 nan 8.230 nan 0.000 0.421 215 H N 3.548 122.531 119.070 -0.145 0.000 2.504 215 H HA 0.333 4.889 4.556 -0.000 0.000 0.322 215 H C -1.315 173.975 175.328 -0.063 0.000 1.055 215 H CA -0.388 55.632 56.048 -0.047 0.000 1.231 215 H CB 1.398 31.159 29.762 -0.002 0.000 1.417 215 H HN 0.312 nan 8.280 nan 0.000 0.472 216 Y N 1.640 122.031 120.300 0.151 0.000 2.328 216 Y HA 0.227 4.777 4.550 -0.000 0.000 0.336 216 Y C 0.824 176.798 175.900 0.125 0.000 0.960 216 Y CA -0.806 57.350 58.100 0.094 0.000 1.134 216 Y CB 1.284 39.763 38.460 0.032 0.000 1.166 216 Y HN 0.477 nan 8.280 nan 0.000 0.464 217 R N 3.970 124.645 120.500 0.291 0.000 2.491 217 R HA 0.513 4.852 4.340 -0.000 0.000 0.283 217 R C -1.115 175.301 176.300 0.193 0.000 1.072 217 R CA 0.095 56.322 56.100 0.211 0.000 1.048 217 R CB 0.297 30.694 30.300 0.163 0.000 0.983 217 R HN 0.738 nan 8.270 nan 0.000 0.450 218 I N 3.451 124.143 120.570 0.202 0.000 2.569 218 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 218 I C -1.137 175.098 176.117 0.196 0.000 1.028 218 I CA -0.908 60.507 61.300 0.192 0.000 1.082 218 I CB 2.321 40.445 38.000 0.206 0.000 1.264 218 I HN 0.727 nan 8.210 nan 0.000 0.429 219 D N 3.734 124.234 120.400 0.165 0.000 2.753 219 D HA 0.289 4.929 4.640 -0.000 0.000 0.224 219 D C -0.948 175.436 176.300 0.141 0.000 1.213 219 D CA -0.937 53.158 54.000 0.159 0.000 0.833 219 D CB 1.490 42.363 40.800 0.123 0.000 1.607 219 D HN 0.247 nan 8.370 nan 0.000 0.463 220 K N 1.512 121.999 120.400 0.145 0.000 2.268 220 K HA 0.233 4.553 4.320 -0.000 0.000 0.276 220 K C -0.509 176.147 176.600 0.093 0.000 1.080 220 K CA -0.657 55.703 56.287 0.121 0.000 0.910 220 K CB 0.379 32.964 32.500 0.141 0.000 1.163 220 K HN 0.521 nan 8.250 nan 0.000 0.465 221 D N 3.894 124.341 120.400 0.079 0.000 2.393 221 D HA 0.012 4.652 4.640 -0.000 0.000 0.246 221 D C 1.295 177.627 176.300 0.052 0.000 1.275 221 D CA 0.096 54.133 54.000 0.062 0.000 0.979 221 D CB 0.393 41.225 40.800 0.055 0.000 1.101 221 D HN 0.416 nan 8.370 nan 0.000 0.505 222 K N -0.454 119.972 120.400 0.042 0.000 2.189 222 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 222 K C 2.018 178.636 176.600 0.029 0.000 1.046 222 K CA 2.430 58.738 56.287 0.034 0.000 0.928 222 K CB -1.795 30.722 32.500 0.028 0.000 0.720 222 K HN 0.669 nan 8.250 nan 0.000 0.458 223 T N -1.206 113.365 114.554 0.028 0.000 3.118 223 T HA 0.345 4.694 4.350 -0.000 0.000 0.260 223 T C 1.478 176.190 174.700 0.020 0.000 1.139 223 T CA 0.642 62.753 62.100 0.017 0.000 1.085 223 T CB -0.066 68.807 68.868 0.009 0.000 0.934 223 T HN 1.275 nan 8.240 nan 0.000 0.518 224 G N 1.645 110.468 108.800 0.038 0.000 2.137 224 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.237 224 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.237 224 G C -0.130 174.801 174.900 0.052 0.000 1.002 224 G CA -0.255 44.872 45.100 0.046 0.000 0.702 224 G HN 0.490 nan 8.290 nan 0.000 0.515 225 K N -0.025 120.411 120.400 0.060 0.000 2.274 225 K HA 0.604 4.924 4.320 -0.000 0.000 0.262 225 K C 0.193 176.851 176.600 0.097 0.000 0.961 225 K CA -0.983 55.352 56.287 0.081 0.000 0.833 225 K CB 1.110 33.661 32.500 0.085 0.000 1.102 225 K HN 0.121 nan 8.250 nan 0.000 0.436 226 L N 1.654 122.944 121.223 0.111 0.000 2.375 226 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 226 L C 0.199 177.181 176.870 0.187 0.000 1.107 226 L CA -0.269 54.640 54.840 0.116 0.000 0.806 226 L CB 1.044 43.121 42.059 0.031 0.000 1.146 226 L HN 0.642 nan 8.230 nan 0.000 0.447 227 S N 1.867 117.666 115.700 0.165 0.000 2.604 227 S HA 0.520 4.990 4.470 -0.000 0.000 0.296 227 S C -0.789 173.898 174.600 0.145 0.000 1.097 227 S CA -0.858 57.453 58.200 0.184 0.000 0.883 227 S CB 0.183 63.439 63.200 0.094 0.000 1.081 227 S HN 0.503 nan 8.310 nan 0.000 0.448 228 I N 3.570 124.237 120.570 0.161 0.000 2.752 228 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 228 I C -1.903 174.253 176.117 0.065 0.000 1.188 228 I CA -1.466 59.889 61.300 0.092 0.000 1.427 228 I CB 0.316 38.309 38.000 -0.011 0.000 1.365 228 I HN 0.496 nan 8.210 nan 0.000 0.585 229 P HA -0.089 nan 4.420 nan 0.000 0.259 229 P C -0.103 177.218 177.300 0.034 0.000 1.163 229 P CA 0.678 63.812 63.100 0.056 0.000 0.760 229 P CB 0.246 31.986 31.700 0.068 0.000 0.762 230 E N -0.470 119.747 120.200 0.028 0.000 3.927 230 E HA -0.154 4.196 4.350 -0.000 0.000 0.330 230 E C 0.687 177.292 176.600 0.008 0.000 0.751 230 E CA 1.599 58.008 56.400 0.015 0.000 1.254 230 E CB -1.884 27.824 29.700 0.014 0.000 1.643 230 E HN 0.671 nan 8.360 nan 0.000 0.430 231 G N -0.329 108.482 108.800 0.019 0.000 2.735 231 G HA2 0.633 4.593 3.960 -0.000 0.000 0.301 231 G HA3 0.633 4.593 3.960 -0.000 0.000 0.301 231 G C -0.095 174.785 174.900 -0.033 0.000 1.279 231 G CA -0.015 45.103 45.100 0.031 0.000 1.019 231 G HN 0.312 nan 8.290 nan 0.000 0.497 232 K N -0.065 120.264 120.400 -0.119 0.000 2.542 232 K HA 0.245 4.564 4.320 -0.000 0.000 0.276 232 K C 0.266 176.579 176.600 -0.478 0.000 0.963 232 K CA 0.614 56.659 56.287 -0.403 0.000 0.975 232 K CB -0.247 31.823 32.500 -0.716 0.000 0.901 232 K HN 0.664 nan 8.250 nan 0.000 0.506 233 K N 0.630 120.679 120.400 -0.584 0.000 2.324 233 K HA 0.733 5.053 4.320 -0.000 0.000 0.253 233 K C -1.210 175.084 176.600 -0.509 0.000 0.932 233 K CA -0.627 55.442 56.287 -0.363 0.000 0.799 233 K CB 1.354 33.797 32.500 -0.095 0.000 1.154 233 K HN 0.480 nan 8.250 nan 0.000 0.425 234 F N -0.040 119.874 119.950 -0.060 0.000 2.620 234 F HA 0.298 4.824 4.527 -0.000 0.000 0.320 234 F C 0.970 176.789 175.800 0.033 0.000 1.069 234 F CA -1.272 56.711 58.000 -0.028 0.000 0.953 234 F CB 0.741 39.674 39.000 -0.112 0.000 1.322 234 F HN 0.413 nan 8.300 nan 0.000 0.479 235 D N -0.516 120.060 120.400 0.294 0.000 2.162 235 D HA -0.013 4.626 4.640 -0.000 0.000 0.203 235 D C 1.147 177.510 176.300 0.105 0.000 0.967 235 D CA 1.580 55.680 54.000 0.167 0.000 0.840 235 D CB 0.270 41.156 40.800 0.144 0.000 0.972 235 D HN 0.634 nan 8.370 nan 0.000 0.482 236 T N -2.528 112.094 114.554 0.114 0.000 2.676 236 T HA 0.458 4.808 4.350 -0.000 0.000 0.269 236 T C 0.901 175.532 174.700 -0.114 0.000 0.952 236 T CA -0.626 61.485 62.100 0.018 0.000 1.040 236 T CB 0.936 69.921 68.868 0.195 0.000 1.352 236 T HN -0.180 nan 8.240 nan 0.000 0.554 237 L N -0.416 120.727 121.223 -0.133 0.000 2.347 237 L HA 0.316 4.656 4.340 -0.000 0.000 0.196 237 L C 2.616 179.452 176.870 -0.057 0.000 1.072 237 L CA 0.044 54.767 54.840 -0.194 0.000 0.817 237 L CB -0.770 41.204 42.059 -0.141 0.000 1.029 237 L HN 0.849 nan 8.230 nan 0.000 0.478 238 W N 2.554 123.863 121.300 0.014 0.000 2.337 238 W HA -0.299 4.361 4.660 -0.000 0.000 0.272 238 W C 1.784 178.199 176.519 -0.174 0.000 1.203 238 W CA 2.024 59.397 57.345 0.046 0.000 1.165 238 W CB -0.929 28.660 29.460 0.216 0.000 1.133 238 W HN 0.614 nan 8.180 nan 0.000 0.571 239 Q N 0.769 120.353 119.800 -0.359 0.000 2.387 239 Q HA -0.052 4.288 4.340 -0.000 0.000 0.212 239 Q C 2.563 178.134 176.000 -0.715 0.000 0.925 239 Q CA 0.781 56.256 55.803 -0.547 0.000 0.901 239 Q CB -0.907 27.657 28.738 -0.290 0.000 1.020 239 Q HN 0.389 nan 8.270 nan 0.000 0.545 240 L N 1.102 121.612 121.223 -1.189 0.000 2.013 240 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 240 L C 2.126 178.434 176.870 -0.937 0.000 1.073 240 L CA 1.429 54.922 54.840 -2.245 0.000 0.753 240 L CB -0.415 40.763 42.059 -1.469 0.000 0.890 240 L HN 0.186 nan 8.230 nan 0.000 0.432 241 V N 0.286 119.814 119.914 -0.643 0.000 2.214 241 V HA -0.343 3.777 4.120 -0.000 0.000 0.244 241 V C 2.504 178.346 176.094 -0.420 0.000 1.045 241 V CA 2.255 64.240 62.300 -0.524 0.000 0.993 241 V CB -0.681 30.608 31.823 -0.890 0.000 0.633 241 V HN 0.593 nan 8.190 nan 0.000 0.449 242 E N -1.099 118.836 120.200 -0.442 0.000 2.354 242 E HA -0.364 3.986 4.350 -0.000 0.000 0.214 242 E C 2.050 178.523 176.600 -0.211 0.000 1.072 242 E CA 2.093 58.297 56.400 -0.328 0.000 0.855 242 E CB -0.208 29.250 29.700 -0.403 0.000 0.742 242 E HN 0.787 nan 8.360 nan 0.000 0.475 243 H N -1.180 117.725 119.070 -0.275 0.000 2.273 243 H HA -0.100 4.455 4.556 -0.000 0.000 0.311 243 H C 1.632 176.941 175.328 -0.032 0.000 1.057 243 H CA 1.337 57.293 56.048 -0.154 0.000 1.360 243 H CB -0.348 29.370 29.762 -0.074 0.000 1.414 243 H HN 0.160 nan 8.280 nan 0.000 0.516 244 Y N 1.741 121.949 120.300 -0.153 0.000 2.556 244 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 244 Y C 2.354 178.074 175.900 -0.299 0.000 1.149 244 Y CA 1.222 59.179 58.100 -0.238 0.000 1.329 244 Y CB -0.413 37.983 38.460 -0.106 0.000 0.975 244 Y HN 0.243 nan 8.280 nan 0.000 0.561 245 S N -1.613 113.991 115.700 -0.161 0.000 2.582 245 S HA 0.098 4.568 4.470 -0.000 0.000 0.249 245 S C 0.552 175.080 174.600 -0.119 0.000 1.072 245 S CA -0.326 57.728 58.200 -0.242 0.000 1.115 245 S CB -0.772 62.200 63.200 -0.379 0.000 0.790 245 S HN 0.531 nan 8.310 nan 0.000 0.459 246 Y N 0.738 120.889 120.300 -0.248 0.000 2.713 246 Y HA 0.430 4.980 4.550 -0.000 0.000 0.265 246 Y C -0.423 175.346 175.900 -0.218 0.000 1.177 246 Y CA -0.214 57.749 58.100 -0.228 0.000 1.144 246 Y CB 0.458 38.765 38.460 -0.254 0.000 1.360 246 Y HN 0.300 nan 8.280 nan 0.000 0.491 247 K N 0.793 120.935 120.400 -0.430 0.000 2.553 247 K HA 0.588 4.908 4.320 -0.000 0.000 0.250 247 K C 0.165 176.682 176.600 -0.138 0.000 0.953 247 K CA 0.197 56.229 56.287 -0.424 0.000 0.800 247 K CB 1.979 34.255 32.500 -0.374 0.000 1.243 247 K HN 0.158 nan 8.250 nan 0.000 0.435 248 A N 3.047 125.794 122.820 -0.122 0.000 1.896 248 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 248 A C 0.871 178.475 177.584 0.034 0.000 1.206 248 A CA 2.410 54.400 52.037 -0.078 0.000 0.647 248 A CB -0.997 17.948 19.000 -0.093 0.000 0.828 248 A HN 1.119 nan 8.150 nan 0.000 0.455 249 D N -3.709 116.745 120.400 0.090 0.000 2.792 249 D HA -0.113 4.527 4.640 -0.000 0.000 0.231 249 D C 0.819 177.196 176.300 0.128 0.000 1.160 249 D CA 2.244 56.377 54.000 0.222 0.000 0.697 249 D CB -1.348 39.799 40.800 0.578 0.000 1.070 249 D HN 1.478 nan 8.370 nan 0.000 0.426 250 G N -2.462 106.324 108.800 -0.023 0.000 2.380 250 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.197 250 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.197 250 G C 0.390 175.191 174.900 -0.165 0.000 1.001 250 G CA -0.084 44.962 45.100 -0.089 0.000 0.668 250 G HN 0.459 nan 8.290 nan 0.000 0.483 251 L N 1.414 122.478 121.223 -0.265 0.000 2.453 251 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 251 L C 1.936 178.790 176.870 -0.027 0.000 1.179 251 L CA -1.074 53.664 54.840 -0.170 0.000 0.813 251 L CB 0.389 42.276 42.059 -0.286 0.000 1.110 251 L HN -0.051 nan 8.230 nan 0.000 0.466 252 L N 0.805 122.049 121.223 0.036 0.000 2.362 252 L HA -0.017 4.322 4.340 -0.000 0.000 0.219 252 L C 0.873 177.651 176.870 -0.152 0.000 1.134 252 L CA 1.394 56.147 54.840 -0.144 0.000 0.807 252 L CB -1.045 40.786 42.059 -0.379 0.000 0.927 252 L HN 0.809 nan 8.230 nan 0.000 0.447 253 R N -2.380 118.066 120.500 -0.089 0.000 2.752 253 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 253 R C -1.459 174.794 176.300 -0.079 0.000 1.024 253 R CA -0.589 55.477 56.100 -0.057 0.000 0.866 253 R CB 1.318 31.630 30.300 0.020 0.000 1.278 253 R HN -0.275 nan 8.270 nan 0.000 0.473 254 V N 2.848 122.709 119.914 -0.088 0.000 2.607 254 V HA 0.454 4.574 4.120 -0.000 0.000 0.289 254 V C -0.096 175.907 176.094 -0.152 0.000 1.053 254 V CA -0.664 61.557 62.300 -0.132 0.000 0.996 254 V CB 0.827 32.559 31.823 -0.150 0.000 0.995 254 V HN 0.681 nan 8.190 nan 0.000 0.476 255 L N 5.986 127.050 121.223 -0.265 0.000 2.483 255 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 255 L C 1.403 178.078 176.870 -0.326 0.000 1.213 255 L CA 0.837 55.384 54.840 -0.488 0.000 0.843 255 L CB 0.687 42.116 42.059 -1.049 0.000 1.107 255 L HN 1.051 nan 8.230 nan 0.000 0.487 256 T N -1.607 112.869 114.554 -0.130 0.000 3.349 256 T HA 0.260 4.610 4.350 -0.000 0.000 0.169 256 T C 0.170 175.079 174.700 0.348 0.000 0.938 256 T CA 0.133 62.282 62.100 0.081 0.000 1.017 256 T CB 0.039 68.968 68.868 0.101 0.000 1.476 256 T HN 0.301 nan 8.240 nan 0.000 0.327 257 V N 1.907 122.079 119.914 0.429 0.000 2.472 257 V HA 0.689 4.809 4.120 -0.000 0.000 0.290 257 V C -2.915 173.313 176.094 0.224 0.000 1.037 257 V CA -2.942 59.572 62.300 0.357 0.000 0.908 257 V CB 1.127 33.056 31.823 0.176 0.000 0.985 257 V HN 0.443 nan 8.190 nan 0.000 0.454 258 P HA 0.138 nan 4.420 nan 0.000 0.276 258 P C 0.195 177.401 177.300 -0.157 0.000 1.264 258 P CA -0.170 62.657 63.100 -0.457 0.000 0.769 258 P CB 0.720 32.382 31.700 -0.062 0.000 0.840 259 C N 4.897 124.083 119.300 -0.189 0.000 2.538 259 C HA -0.019 4.441 4.460 -0.000 0.000 0.408 259 C C 1.063 176.130 174.990 0.128 0.000 1.421 259 C CA 0.311 59.311 59.018 -0.030 0.000 1.642 259 C CB -1.269 26.397 27.740 -0.123 0.000 2.553 259 C HN 0.521 nan 8.230 nan 0.000 0.604 260 Q N 3.096 122.957 119.800 0.101 0.000 2.392 260 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 260 Q C 0.172 176.262 176.000 0.149 0.000 1.003 260 Q CA 0.640 56.497 55.803 0.090 0.000 0.888 260 Q CB 0.680 29.445 28.738 0.044 0.000 1.260 260 Q HN 0.928 nan 8.270 nan 0.000 0.435 261 K N 3.099 123.460 120.400 -0.064 0.000 2.156 261 K HA 0.560 4.879 4.320 -0.000 0.000 0.250 261 K C 0.160 176.681 176.600 -0.131 0.000 0.955 261 K CA -0.609 55.515 56.287 -0.271 0.000 0.855 261 K CB 0.389 32.395 32.500 -0.822 0.000 1.101 261 K HN 0.694 nan 8.250 nan 0.000 0.434 262 I N 0.000 120.514 120.570 -0.093 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 262 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494