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 8ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAHL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.436 176.519 -0.139 0.000 1.175 5 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 5 W CB 0.000 29.309 29.460 -0.252 0.000 1.126 6 G N 1.411 110.296 108.800 0.143 0.000 2.772 6 G HA2 0.549 4.506 3.960 -0.005 0.000 0.284 6 G HA3 0.549 4.506 3.960 -0.005 0.000 0.284 6 G C -1.965 172.842 174.900 -0.155 0.000 1.217 6 G CA -0.522 44.465 45.100 -0.188 0.000 0.831 6 G HN 0.471 nan 8.290 nan 0.000 0.523 7 Y N 0.648 120.903 120.300 -0.076 0.000 2.641 7 Y HA 0.440 4.979 4.550 -0.017 0.000 0.248 7 Y C 1.565 177.397 175.900 -0.114 0.000 1.170 7 Y CA -0.235 57.836 58.100 -0.048 0.000 1.201 7 Y CB 0.972 39.409 38.460 -0.038 0.000 1.232 7 Y HN 0.649 nan 8.280 nan 0.000 0.537 8 G N 0.157 108.943 108.800 -0.024 0.000 2.621 8 G HA2 0.094 4.051 3.960 -0.005 0.000 0.271 8 G HA3 0.094 4.051 3.960 -0.005 0.000 0.271 8 G C 0.834 175.692 174.900 -0.070 0.000 1.236 8 G CA -0.290 44.790 45.100 -0.034 0.000 0.958 8 G HN 0.101 nan 8.290 nan 0.000 0.512 9 K N -1.132 119.201 120.400 -0.112 0.000 2.211 9 K HA -0.047 4.271 4.320 -0.005 0.000 0.203 9 K C 1.872 178.229 176.600 -0.405 0.000 1.050 9 K CA 1.527 57.666 56.287 -0.245 0.000 0.945 9 K CB -0.226 32.068 32.500 -0.345 0.000 0.732 9 K HN 0.660 nan 8.250 nan 0.000 0.451 10 H N -1.484 117.509 119.070 -0.128 0.000 2.648 10 H HA 0.176 4.727 4.556 -0.007 0.000 0.265 10 H C 0.208 175.157 175.328 -0.633 0.000 0.961 10 H CA 0.698 56.549 56.048 -0.328 0.000 1.185 10 H CB 0.398 30.052 29.762 -0.180 0.000 1.449 10 H HN 0.302 nan 8.280 nan 0.000 0.523 11 N N -0.445 118.096 118.700 -0.266 0.000 2.167 11 N HA 0.098 4.835 4.740 -0.005 0.000 0.234 11 N C 0.656 176.216 175.510 0.083 0.000 1.312 11 N CA 0.193 53.169 53.050 -0.124 0.000 0.861 11 N CB -0.049 38.421 38.487 -0.027 0.000 1.217 11 N HN 0.138 nan 8.380 nan 0.000 0.504 12 G N 1.454 110.246 108.800 -0.013 0.000 0.000 12 G HA2 0.278 4.235 3.960 -0.005 0.000 0.000 12 G HA3 0.278 4.235 3.960 -0.005 0.000 0.000 12 G C -1.453 173.122 174.900 -0.542 0.000 0.000 12 G CA -1.017 44.008 45.100 -0.125 0.000 0.000 12 G HN -0.083 nan 8.290 nan 0.000 0.000 13 P HA -0.173 nan 4.420 nan 0.000 0.218 13 P C 1.690 178.484 177.300 -0.843 0.000 1.150 13 P CA 1.605 63.647 63.100 -1.763 0.000 0.841 13 P CB 0.176 31.198 31.700 -1.132 0.000 0.784 14 E N -1.765 118.179 120.200 -0.425 0.000 2.418 14 E HA -0.175 4.172 4.350 -0.005 0.000 0.197 14 E C 1.231 177.746 176.600 -0.140 0.000 1.026 14 E CA 1.250 57.508 56.400 -0.236 0.000 0.862 14 E CB -1.094 28.464 29.700 -0.236 0.000 0.799 14 E HN 0.510 nan 8.360 nan 0.000 0.518 15 H N -1.612 117.410 119.070 -0.080 0.000 2.827 15 H HA 0.087 4.642 4.556 -0.002 0.000 0.269 15 H C 0.881 176.283 175.328 0.123 0.000 1.031 15 H CA -0.193 55.867 56.048 0.021 0.000 1.202 15 H CB 0.153 29.941 29.762 0.042 0.000 1.511 15 H HN 0.156 nan 8.280 nan 0.000 0.517 16 W N 1.815 123.206 121.300 0.150 0.000 2.392 16 W HA -0.140 4.519 4.660 -0.003 0.000 0.279 16 W C 2.309 178.921 176.519 0.155 0.000 1.225 16 W CA 1.313 58.747 57.345 0.148 0.000 1.233 16 W CB -1.220 28.253 29.460 0.021 0.000 1.122 16 W HN 0.566 nan 8.180 nan 0.000 0.561 17 H N -0.562 118.668 119.070 0.266 0.000 2.489 17 H HA -0.041 4.512 4.556 -0.004 0.000 0.295 17 H C 1.820 177.208 175.328 0.099 0.000 1.082 17 H CA 1.863 58.006 56.048 0.158 0.000 1.295 17 H CB -0.549 29.256 29.762 0.072 0.000 1.380 17 H HN 0.027 nan 8.280 nan 0.000 0.548 18 K N 0.115 120.262 120.400 -0.421 0.000 2.025 18 K HA -0.099 4.219 4.320 -0.005 0.000 0.207 18 K C 1.376 177.855 176.600 -0.203 0.000 1.049 18 K CA 1.518 57.618 56.287 -0.312 0.000 0.933 18 K CB 0.149 32.476 32.500 -0.288 0.000 0.714 18 K HN 0.387 nan 8.250 nan 0.000 0.438 19 D N -0.729 119.524 120.400 -0.246 0.000 2.301 19 D HA 0.023 4.660 4.640 -0.005 0.000 0.206 19 D C -0.246 175.492 176.300 -0.936 0.000 0.979 19 D CA 0.769 54.401 54.000 -0.613 0.000 0.874 19 D CB 0.464 40.841 40.800 -0.704 0.000 0.968 19 D HN 0.050 nan 8.370 nan 0.000 0.510 20 F N 0.362 120.297 119.950 -0.024 0.000 2.686 20 F HA 0.299 4.821 4.527 -0.007 0.000 0.365 20 F C -1.848 173.972 175.800 0.033 0.000 1.196 20 F CA -1.964 56.021 58.000 -0.025 0.000 1.198 20 F CB 1.701 40.645 39.000 -0.093 0.000 1.454 20 F HN -0.249 nan 8.300 nan 0.000 0.539 21 P HA -0.156 nan 4.420 nan 0.000 0.226 21 P C 1.770 179.148 177.300 0.130 0.000 1.146 21 P CA 1.156 64.338 63.100 0.136 0.000 0.773 21 P CB 0.416 32.160 31.700 0.074 0.000 0.772 22 I N -1.101 119.550 120.570 0.134 0.000 3.001 22 I HA -0.103 4.064 4.170 -0.005 0.000 0.268 22 I C 1.907 178.085 176.117 0.102 0.000 1.267 22 I CA 0.419 61.776 61.300 0.095 0.000 1.472 22 I CB -0.154 37.890 38.000 0.074 0.000 1.089 22 I HN -0.124 nan 8.210 nan 0.000 0.468 23 A N 0.721 123.632 122.820 0.152 0.000 2.042 23 A HA -0.241 4.076 4.320 -0.005 0.000 0.222 23 A C 2.045 179.688 177.584 0.098 0.000 1.167 23 A CA 1.638 53.772 52.037 0.162 0.000 0.649 23 A CB -0.380 18.780 19.000 0.266 0.000 0.809 23 A HN 0.497 nan 8.150 nan 0.000 0.457 24 K N -0.267 120.180 120.400 0.078 0.000 2.440 24 K HA 0.227 4.544 4.320 -0.005 0.000 0.206 24 K C 0.996 177.612 176.600 0.028 0.000 1.025 24 K CA 0.093 56.396 56.287 0.027 0.000 1.135 24 K CB 0.444 32.942 32.500 -0.003 0.000 0.856 24 K HN 0.415 nan 8.250 nan 0.000 0.502 25 G N 1.107 109.933 108.800 0.044 0.000 2.590 25 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.276 25 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.276 25 G C 0.573 175.495 174.900 0.036 0.000 1.337 25 G CA -0.278 44.846 45.100 0.040 0.000 1.030 25 G HN 0.116 nan 8.290 nan 0.000 0.534 26 E N -0.644 119.579 120.200 0.040 0.000 2.442 26 E HA -0.001 4.346 4.350 -0.005 0.000 0.195 26 E C 1.447 178.085 176.600 0.062 0.000 1.030 26 E CA 0.330 56.755 56.400 0.042 0.000 0.869 26 E CB 0.313 30.036 29.700 0.038 0.000 0.857 26 E HN 0.677 nan 8.360 nan 0.000 0.505 27 R N 0.311 120.857 120.500 0.077 0.000 2.648 27 R HA 0.256 4.593 4.340 -0.005 0.000 0.341 27 R C -0.058 176.328 176.300 0.145 0.000 1.154 27 R CA -0.415 55.758 56.100 0.120 0.000 1.228 27 R CB 0.267 30.637 30.300 0.116 0.000 1.311 27 R HN -0.227 nan 8.270 nan 0.000 0.659 28 Q N 1.037 120.905 119.800 0.114 0.000 2.354 28 Q HA 0.343 4.680 4.340 -0.005 0.000 0.244 28 Q C -0.380 175.697 176.000 0.127 0.000 0.969 28 Q CA 0.164 56.032 55.803 0.109 0.000 0.885 28 Q CB 1.893 30.673 28.738 0.070 0.000 1.241 28 Q HN 0.339 nan 8.270 nan 0.000 0.461 29 S N 2.058 117.822 115.700 0.106 0.000 2.634 29 S HA 0.654 5.121 4.470 -0.005 0.000 0.296 29 S C -2.343 172.210 174.600 -0.079 0.000 1.104 29 S CA -1.151 57.053 58.200 0.007 0.000 0.920 29 S CB 2.103 65.274 63.200 -0.048 0.000 1.111 29 S HN 0.466 nan 8.310 nan 0.000 0.493 30 P HA 0.465 nan 4.420 nan 0.000 0.289 30 P C -0.733 176.378 177.300 -0.314 0.000 1.299 30 P CA -0.372 62.373 63.100 -0.591 0.000 0.766 30 P CB 0.644 31.750 31.700 -0.990 0.000 1.226 31 V N -3.815 115.909 119.914 -0.317 0.000 3.156 31 V HA 0.629 4.746 4.120 -0.005 0.000 0.311 31 V C -1.061 174.948 176.094 -0.142 0.000 1.208 31 V CA -0.950 61.212 62.300 -0.231 0.000 1.063 31 V CB 1.445 33.037 31.823 -0.385 0.000 1.098 31 V HN 0.460 nan 8.190 nan 0.000 0.452 32 D N 0.249 120.559 120.400 -0.151 0.000 2.193 32 D HA 0.500 5.137 4.640 -0.005 0.000 0.244 32 D C -0.558 175.629 176.300 -0.188 0.000 1.064 32 D CA -0.325 53.601 54.000 -0.125 0.000 0.845 32 D CB 1.156 41.895 40.800 -0.102 0.000 1.148 32 D HN 0.681 nan 8.370 nan 0.000 0.464 33 I N 3.420 123.857 120.570 -0.222 0.000 2.291 33 I HA 0.135 4.302 4.170 -0.005 0.000 0.290 33 I C -0.102 175.818 176.117 -0.328 0.000 1.050 33 I CA -0.648 60.423 61.300 -0.381 0.000 1.245 33 I CB 0.941 38.533 38.000 -0.681 0.000 1.405 33 I HN 0.379 nan 8.210 nan 0.000 0.478 34 D N 5.193 125.454 120.400 -0.232 0.000 2.336 34 D HA 0.015 4.652 4.640 -0.005 0.000 0.249 34 D C 1.436 177.642 176.300 -0.156 0.000 1.213 34 D CA -0.228 53.694 54.000 -0.131 0.000 0.870 34 D CB 1.329 42.093 40.800 -0.060 0.000 1.076 34 D HN 0.658 nan 8.370 nan 0.000 0.483 35 T N 1.519 115.966 114.554 -0.178 0.000 2.881 35 T HA -0.193 4.154 4.350 -0.005 0.000 0.270 35 T C 1.440 175.994 174.700 -0.244 0.000 1.068 35 T CA 1.067 63.065 62.100 -0.170 0.000 1.131 35 T CB -0.274 68.521 68.868 -0.121 0.000 0.871 35 T HN 0.496 nan 8.240 nan 0.000 0.479 36 H N 0.127 119.215 119.070 0.031 0.000 2.512 36 H HA 0.190 4.744 4.556 -0.005 0.000 0.279 36 H C 2.167 177.503 175.328 0.014 0.000 0.999 36 H CA 1.273 57.338 56.048 0.027 0.000 1.283 36 H CB -0.097 29.675 29.762 0.016 0.000 1.421 36 H HN 0.401 nan 8.280 nan 0.000 0.554 37 T N 0.596 115.197 114.554 0.079 0.000 3.035 37 T HA 0.207 4.555 4.350 -0.005 0.000 0.259 37 T C 1.092 175.805 174.700 0.022 0.000 1.078 37 T CA 0.305 62.429 62.100 0.041 0.000 1.132 37 T CB -0.105 68.772 68.868 0.016 0.000 0.900 37 T HN 0.337 nan 8.240 nan 0.000 0.480 38 A N 1.932 124.756 122.820 0.007 0.000 2.520 38 A HA 0.322 4.639 4.320 -0.005 0.000 0.235 38 A C 0.468 178.076 177.584 0.041 0.000 1.065 38 A CA 0.101 52.156 52.037 0.031 0.000 0.764 38 A CB 0.197 19.241 19.000 0.073 0.000 1.002 38 A HN 0.032 nan 8.150 nan 0.000 0.502 39 K N 1.934 122.359 120.400 0.041 0.000 2.281 39 K HA 0.174 4.491 4.320 -0.005 0.000 0.272 39 K C -1.172 175.425 176.600 -0.005 0.000 1.048 39 K CA -0.428 55.873 56.287 0.025 0.000 0.898 39 K CB 0.525 33.032 32.500 0.011 0.000 1.128 39 K HN 0.633 nan 8.250 nan 0.000 0.460 40 Y N 3.724 123.967 120.300 -0.095 0.000 2.713 40 Y HA 0.010 4.557 4.550 -0.005 0.000 0.341 40 Y C -0.303 175.547 175.900 -0.083 0.000 1.167 40 Y CA -0.224 57.791 58.100 -0.141 0.000 1.503 40 Y CB 0.182 38.560 38.460 -0.137 0.000 1.199 40 Y HN 0.439 nan 8.280 nan 0.000 0.525 41 D N 9.261 129.220 120.400 -0.735 0.000 2.349 41 D HA 0.272 4.909 4.640 -0.005 0.000 0.232 41 D C -2.114 173.668 176.300 -0.863 0.000 1.071 41 D CA -2.684 50.955 54.000 -0.601 0.000 0.832 41 D CB 1.892 42.531 40.800 -0.268 0.000 1.086 41 D HN 0.368 nan 8.370 nan 0.000 0.504 42 P HA -0.046 nan 4.420 nan 0.000 0.231 42 P C 0.805 177.990 177.300 -0.192 0.000 1.168 42 P CA 0.393 63.214 63.100 -0.465 0.000 0.779 42 P CB 0.187 31.771 31.700 -0.193 0.000 0.844 43 S N -1.318 114.277 115.700 -0.175 0.000 2.631 43 S HA 0.109 4.576 4.470 -0.005 0.000 0.217 43 S C 0.606 175.172 174.600 -0.057 0.000 0.958 43 S CA -0.362 57.789 58.200 -0.082 0.000 0.920 43 S CB -0.876 62.287 63.200 -0.062 0.000 0.776 43 S HN -0.107 nan 8.310 nan 0.000 0.517 44 L N 2.817 123.991 121.223 -0.082 0.000 2.281 44 L HA 0.463 4.800 4.340 -0.005 0.000 0.285 44 L C 0.103 176.993 176.870 0.033 0.000 1.074 44 L CA 0.134 54.969 54.840 -0.009 0.000 0.817 44 L CB 0.921 42.951 42.059 -0.049 0.000 1.168 44 L HN 0.149 nan 8.230 nan 0.000 0.434 45 K N 4.884 125.324 120.400 0.067 0.000 2.126 45 K HA 0.422 4.739 4.320 -0.005 0.000 0.257 45 K C -2.250 174.425 176.600 0.126 0.000 1.007 45 K CA -1.455 54.871 56.287 0.064 0.000 0.928 45 K CB 0.095 32.614 32.500 0.031 0.000 1.013 45 K HN 0.337 nan 8.250 nan 0.000 0.473 46 P HA 0.022 nan 4.420 nan 0.000 0.271 46 P C -0.535 176.792 177.300 0.045 0.000 1.218 46 P CA -0.238 62.927 63.100 0.108 0.000 0.780 46 P CB 0.476 32.205 31.700 0.048 0.000 0.901 47 L N 1.462 122.704 121.223 0.032 0.000 2.461 47 L HA 0.179 4.516 4.340 -0.005 0.000 0.272 47 L C 0.751 177.543 176.870 -0.131 0.000 1.197 47 L CA 0.486 55.238 54.840 -0.147 0.000 0.836 47 L CB 0.520 42.439 42.059 -0.232 0.000 1.105 47 L HN 0.388 nan 8.230 nan 0.000 0.477 48 S N 2.764 118.361 115.700 -0.172 0.000 2.718 48 S HA 0.483 4.950 4.470 -0.005 0.000 0.294 48 S C -0.846 173.618 174.600 -0.227 0.000 1.157 48 S CA -0.614 57.489 58.200 -0.162 0.000 1.121 48 S CB 0.740 63.871 63.200 -0.115 0.000 1.015 48 S HN 0.269 nan 8.310 nan 0.000 0.479 49 V N 4.586 124.331 119.914 -0.283 0.000 2.357 49 V HA 0.500 4.618 4.120 -0.005 0.000 0.284 49 V C -0.087 175.766 176.094 -0.402 0.000 1.018 49 V CA -0.637 61.383 62.300 -0.466 0.000 0.841 49 V CB 1.576 33.030 31.823 -0.616 0.000 0.991 49 V HN 0.812 nan 8.190 nan 0.000 0.437 50 S N 4.903 120.405 115.700 -0.330 0.000 2.426 50 S HA 0.457 4.924 4.470 -0.005 0.000 0.236 50 S C -0.381 174.226 174.600 0.011 0.000 1.368 50 S CA -0.352 57.765 58.200 -0.139 0.000 1.154 50 S CB 0.061 63.224 63.200 -0.063 0.000 1.037 50 S HN 0.666 nan 8.310 nan 0.000 0.481 51 Y N 1.456 121.738 120.300 -0.030 0.000 2.584 51 Y HA 0.126 4.675 4.550 -0.002 0.000 0.254 51 Y C 1.750 177.645 175.900 -0.008 0.000 1.177 51 Y CA -1.625 56.459 58.100 -0.027 0.000 1.216 51 Y CB -0.335 38.102 38.460 -0.037 0.000 1.172 51 Y HN 0.534 nan 8.280 nan 0.000 0.529 52 D N 0.038 120.512 120.400 0.123 0.000 2.133 52 D HA -0.248 4.389 4.640 -0.005 0.000 0.195 52 D C 1.026 177.367 176.300 0.068 0.000 0.997 52 D CA 1.189 55.230 54.000 0.069 0.000 0.840 52 D CB 0.001 40.820 40.800 0.032 0.000 0.947 52 D HN 0.257 nan 8.370 nan 0.000 0.452 53 Q N 0.506 120.351 119.800 0.074 0.000 2.286 53 Q HA 0.446 4.783 4.340 -0.005 0.000 0.281 53 Q C -0.866 175.188 176.000 0.091 0.000 0.897 53 Q CA -0.360 55.483 55.803 0.067 0.000 1.023 53 Q CB 0.480 29.247 28.738 0.049 0.000 1.151 53 Q HN 0.358 nan 8.270 nan 0.000 0.445 54 A N -0.019 122.873 122.820 0.120 0.000 2.354 54 A HA 0.578 4.895 4.320 -0.005 0.000 0.269 54 A C -0.274 177.442 177.584 0.221 0.000 1.109 54 A CA -0.216 51.925 52.037 0.173 0.000 0.800 54 A CB 0.609 19.702 19.000 0.156 0.000 1.045 54 A HN 0.294 nan 8.150 nan 0.000 0.489 55 T N 2.288 117.009 114.554 0.278 0.000 2.842 55 T HA 0.454 4.802 4.350 -0.005 0.000 0.308 55 T C 0.202 174.976 174.700 0.122 0.000 1.041 55 T CA -0.267 61.937 62.100 0.173 0.000 0.964 55 T CB 0.621 69.556 68.868 0.111 0.000 0.972 55 T HN 0.885 nan 8.240 nan 0.000 0.460 56 S N 3.463 119.122 115.700 -0.069 0.000 2.565 56 S HA 0.549 5.016 4.470 -0.005 0.000 0.274 56 S C 0.705 175.178 174.600 -0.212 0.000 1.309 56 S CA -0.852 57.088 58.200 -0.434 0.000 1.043 56 S CB 0.864 63.807 63.200 -0.428 0.000 0.939 56 S HN 0.612 nan 8.310 nan 0.000 0.504 57 L N 1.044 122.142 121.223 -0.208 0.000 2.586 57 L HA 0.407 4.744 4.340 -0.005 0.000 0.204 57 L C 0.723 177.569 176.870 -0.039 0.000 1.053 57 L CA -0.088 54.697 54.840 -0.092 0.000 0.856 57 L CB 0.134 42.152 42.059 -0.068 0.000 1.192 57 L HN 0.899 nan 8.230 nan 0.000 0.484 58 R N -0.694 119.779 120.500 -0.045 0.000 2.752 58 R HA 0.553 4.890 4.340 -0.005 0.000 0.277 58 R C -1.551 174.681 176.300 -0.114 0.000 1.024 58 R CA -0.650 55.443 56.100 -0.011 0.000 0.866 58 R CB 1.470 31.746 30.300 -0.040 0.000 1.278 58 R HN -0.041 nan 8.270 nan 0.000 0.473 59 I N 1.265 121.724 120.570 -0.185 0.000 2.533 59 I HA 0.681 4.848 4.170 -0.005 0.000 0.290 59 I C -1.843 174.153 176.117 -0.202 0.000 1.056 59 I CA -1.362 59.739 61.300 -0.331 0.000 1.057 59 I CB 1.959 39.541 38.000 -0.697 0.000 1.240 59 I HN 0.734 nan 8.210 nan 0.000 0.423 60 L N 7.569 128.703 121.223 -0.148 0.000 2.445 60 L HA 0.578 4.915 4.340 -0.005 0.000 0.262 60 L C -1.693 175.143 176.870 -0.058 0.000 0.974 60 L CA -0.316 54.465 54.840 -0.098 0.000 0.822 60 L CB 1.938 43.944 42.059 -0.089 0.000 1.339 60 L HN 0.617 nan 8.230 nan 0.000 0.409 61 N N 2.516 121.185 118.700 -0.053 0.000 2.462 61 N HA 0.205 4.942 4.740 -0.005 0.000 0.242 61 N C -0.201 175.272 175.510 -0.061 0.000 1.010 61 N CA -0.191 52.843 53.050 -0.026 0.000 0.939 61 N CB 0.725 39.201 38.487 -0.019 0.000 1.127 61 N HN 0.827 nan 8.380 nan 0.000 0.509 62 N N 3.002 121.629 118.700 -0.121 0.000 2.270 62 N HA 0.147 4.884 4.740 -0.005 0.000 0.198 62 N C 1.012 176.439 175.510 -0.138 0.000 1.117 62 N CA 0.391 53.345 53.050 -0.161 0.000 0.845 62 N CB 0.089 38.426 38.487 -0.250 0.000 0.980 62 N HN 0.623 nan 8.380 nan 0.000 0.486 63 G N 0.376 109.141 108.800 -0.058 0.000 2.175 63 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.244 63 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.244 63 G C 0.530 175.588 174.900 0.263 0.000 0.982 63 G CA 0.527 45.675 45.100 0.081 0.000 0.641 63 G HN 0.755 nan 8.290 nan 0.000 0.527 64 H N -1.661 117.525 119.070 0.193 0.000 3.680 64 H HA 0.685 5.248 4.556 0.011 0.000 0.260 64 H C 0.554 176.004 175.328 0.203 0.000 1.183 64 H CA 0.790 57.033 56.048 0.326 0.000 1.159 64 H CB 0.214 30.097 29.762 0.201 0.000 1.567 64 H HN 1.600 nan 8.280 nan 0.000 0.648 65 A N 1.091 123.861 122.820 -0.084 0.000 2.402 65 A HA 0.419 4.736 4.320 -0.005 0.000 0.295 65 A C -2.077 175.507 177.584 -0.001 0.000 1.001 65 A CA -0.550 51.473 52.037 -0.024 0.000 0.592 65 A CB 0.039 18.981 19.000 -0.097 0.000 1.404 65 A HN 0.277 nan 8.150 nan 0.000 0.493 66 F N 0.643 120.619 119.950 0.044 0.000 2.482 66 F HA 0.779 5.290 4.527 -0.026 0.000 0.331 66 F C -0.420 175.342 175.800 -0.063 0.000 1.115 66 F CA -0.819 57.134 58.000 -0.078 0.000 0.955 66 F CB 1.212 40.114 39.000 -0.164 0.000 1.136 66 F HN 0.517 nan 8.300 nan 0.000 0.452 67 N N 2.640 121.311 118.700 -0.048 0.000 2.314 67 N HA 0.607 5.344 4.740 -0.005 0.000 0.304 67 N C -1.695 173.677 175.510 -0.231 0.000 1.073 67 N CA -1.077 51.890 53.050 -0.139 0.000 0.822 67 N CB 2.847 41.269 38.487 -0.108 0.000 1.280 67 N HN 0.425 nan 8.380 nan 0.000 0.489 68 V N 2.002 121.648 119.914 -0.445 0.000 2.384 68 V HA 0.232 4.349 4.120 -0.005 0.000 0.287 68 V C -0.220 175.654 176.094 -0.366 0.000 1.020 68 V CA -0.551 61.406 62.300 -0.571 0.000 0.850 68 V CB 1.163 32.393 31.823 -0.987 0.000 0.987 68 V HN 0.667 nan 8.190 nan 0.000 0.436 69 E N 3.985 124.017 120.200 -0.280 0.000 2.214 69 E HA 0.652 4.999 4.350 -0.005 0.000 0.274 69 E C -1.403 175.062 176.600 -0.226 0.000 0.977 69 E CA -0.374 55.953 56.400 -0.121 0.000 0.827 69 E CB 1.845 31.497 29.700 -0.081 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.577 120.506 119.950 -0.036 0.000 2.561 70 F HA 0.184 4.708 4.527 -0.004 0.000 0.321 70 F C 0.115 175.927 175.800 0.020 0.000 1.065 70 F CA -1.175 56.825 58.000 -0.001 0.000 0.934 70 F CB 1.358 40.349 39.000 -0.015 0.000 1.215 70 F HN 0.320 nan 8.300 nan 0.000 0.471 71 D N 1.542 122.070 120.400 0.214 0.000 2.338 71 D HA 0.092 4.729 4.640 -0.005 0.000 0.255 71 D C -0.204 176.199 176.300 0.173 0.000 1.237 71 D CA -0.158 53.933 54.000 0.150 0.000 0.883 71 D CB 0.391 41.254 40.800 0.105 0.000 1.087 71 D HN 0.516 nan 8.370 nan 0.000 0.485 72 D N 1.359 121.873 120.400 0.190 0.000 2.772 72 D HA -0.017 4.620 4.640 -0.005 0.000 0.272 72 D C 0.585 177.033 176.300 0.246 0.000 1.314 72 D CA -0.299 53.832 54.000 0.218 0.000 0.835 72 D CB -0.323 40.689 40.800 0.354 0.000 1.080 72 D HN 0.213 nan 8.370 nan 0.000 0.482 73 S N -1.060 114.742 115.700 0.170 0.000 2.527 73 S HA 0.056 4.523 4.470 -0.005 0.000 0.222 73 S C 0.744 175.415 174.600 0.118 0.000 0.985 73 S CA 0.089 58.382 58.200 0.155 0.000 0.921 73 S CB 0.067 63.333 63.200 0.110 0.000 0.772 73 S HN 0.302 nan 8.310 nan 0.000 0.529 74 Q N 0.072 119.925 119.800 0.087 0.000 2.511 74 Q HA 0.321 4.658 4.340 -0.005 0.000 0.289 74 Q C -1.917 174.089 176.000 0.012 0.000 1.021 74 Q CA -0.927 54.903 55.803 0.044 0.000 0.785 74 Q CB 1.204 29.967 28.738 0.042 0.000 1.472 74 Q HN 0.020 nan 8.270 nan 0.000 0.411 75 D N 1.835 122.226 120.400 -0.015 0.000 2.598 75 D HA 0.004 4.642 4.640 -0.005 0.000 0.231 75 D C 0.350 176.650 176.300 0.000 0.000 1.127 75 D CA 0.636 54.616 54.000 -0.034 0.000 1.126 75 D CB 0.268 41.041 40.800 -0.045 0.000 1.124 75 D HN 0.248 nan 8.370 nan 0.000 0.485 76 K N 0.360 120.771 120.400 0.018 0.000 2.063 76 K HA 0.179 4.497 4.320 -0.005 0.000 0.204 76 K C 0.636 177.275 176.600 0.064 0.000 1.039 76 K CA 0.464 56.779 56.287 0.046 0.000 0.957 76 K CB 0.463 33.004 32.500 0.069 0.000 0.764 76 K HN 0.176 nan 8.250 nan 0.000 0.447 77 A N 2.036 124.892 122.820 0.060 0.000 2.363 77 A HA 0.457 4.774 4.320 -0.005 0.000 0.296 77 A C -0.476 177.205 177.584 0.161 0.000 1.237 77 A CA -0.690 51.432 52.037 0.143 0.000 0.773 77 A CB 0.707 19.692 19.000 -0.024 0.000 1.153 77 A HN 0.057 nan 8.150 nan 0.000 0.473 78 V N 0.879 120.897 119.914 0.172 0.000 2.864 78 V HA 0.801 4.918 4.120 -0.005 0.000 0.314 78 V C -0.505 175.623 176.094 0.055 0.000 1.073 78 V CA -1.006 61.362 62.300 0.113 0.000 0.956 78 V CB 1.850 33.678 31.823 0.009 0.000 1.023 78 V HN 0.790 nan 8.190 nan 0.000 0.435 79 L N 3.603 124.835 121.223 0.014 0.000 2.362 79 L HA 0.772 5.110 4.340 -0.005 0.000 0.275 79 L C -0.486 176.304 176.870 -0.134 0.000 0.998 79 L CA -0.403 54.303 54.840 -0.222 0.000 0.820 79 L CB 1.728 43.397 42.059 -0.650 0.000 1.270 79 L HN 1.149 nan 8.230 nan 0.000 0.415 80 K N 2.901 123.203 120.400 -0.163 0.000 2.507 80 K HA 0.828 5.145 4.320 -0.005 0.000 0.284 80 K C -0.190 176.328 176.600 -0.137 0.000 1.038 80 K CA -0.270 55.961 56.287 -0.094 0.000 0.903 80 K CB 1.533 34.010 32.500 -0.037 0.000 1.531 80 K HN 0.709 nan 8.250 nan 0.000 0.430 81 G N -0.608 108.137 108.800 -0.092 0.000 2.698 81 G HA2 0.180 4.137 3.960 -0.005 0.000 0.233 81 G HA3 0.180 4.137 3.960 -0.005 0.000 0.233 81 G C 0.559 175.383 174.900 -0.126 0.000 1.352 81 G CA 0.404 45.454 45.100 -0.083 0.000 0.879 81 G HN 1.877 nan 8.290 nan 0.000 0.567 82 G N -1.179 107.575 108.800 -0.076 0.000 2.531 82 G HA2 0.007 3.964 3.960 -0.005 0.000 0.274 82 G HA3 0.007 3.964 3.960 -0.005 0.000 0.274 82 G C -0.432 174.467 174.900 -0.001 0.000 1.159 82 G CA 1.407 46.472 45.100 -0.059 0.000 0.969 82 G HN 1.588 nan 8.290 nan 0.000 0.554 83 P HA 0.234 nan 4.420 nan 0.000 0.245 83 P C 0.947 178.223 177.300 -0.039 0.000 1.206 83 P CA 0.406 63.509 63.100 0.004 0.000 0.781 83 P CB 0.092 31.813 31.700 0.035 0.000 0.994 84 L N 0.632 121.794 121.223 -0.101 0.000 2.418 84 L HA 0.302 4.639 4.340 -0.005 0.000 0.265 84 L C 0.316 177.202 176.870 0.027 0.000 1.143 84 L CA -0.036 54.763 54.840 -0.070 0.000 0.809 84 L CB 0.345 42.283 42.059 -0.203 0.000 1.124 84 L HN -0.195 nan 8.230 nan 0.000 0.456 85 D N 2.086 122.552 120.400 0.109 0.000 2.471 85 D HA 0.534 5.171 4.640 -0.005 0.000 0.245 85 D C 0.250 176.618 176.300 0.113 0.000 1.116 85 D CA 0.263 54.311 54.000 0.079 0.000 0.853 85 D CB 1.949 42.779 40.800 0.050 0.000 1.123 85 D HN 0.773 nan 8.370 nan 0.000 0.540 86 G N 1.944 110.779 108.800 0.057 0.000 2.610 86 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.304 86 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.304 86 G C -0.560 174.369 174.900 0.047 0.000 1.309 86 G CA -0.914 44.177 45.100 -0.015 0.000 0.906 86 G HN 0.391 nan 8.290 nan 0.000 0.521 87 T N 0.539 115.043 114.554 -0.084 0.000 2.824 87 T HA 0.642 4.989 4.350 -0.005 0.000 0.280 87 T C -1.063 173.504 174.700 -0.222 0.000 0.995 87 T CA -0.017 62.051 62.100 -0.053 0.000 1.009 87 T CB 1.359 70.165 68.868 -0.103 0.000 0.955 87 T HN 0.515 nan 8.240 nan 0.000 0.452 88 Y N 1.455 121.668 120.300 -0.145 0.000 2.350 88 Y HA 0.481 5.028 4.550 -0.006 0.000 0.338 88 Y C 0.718 176.544 175.900 -0.124 0.000 0.961 88 Y CA -1.105 56.915 58.100 -0.133 0.000 1.100 88 Y CB 1.331 39.756 38.460 -0.058 0.000 1.179 88 Y HN 0.355 nan 8.280 nan 0.000 0.454 89 R N 2.674 122.990 120.500 -0.306 0.000 2.312 89 R HA 0.423 4.760 4.340 -0.005 0.000 0.311 89 R C -0.978 175.200 176.300 -0.203 0.000 1.004 89 R CA -1.138 54.773 56.100 -0.316 0.000 0.902 89 R CB 1.380 31.292 30.300 -0.646 0.000 1.073 89 R HN 0.546 nan 8.270 nan 0.000 0.457 90 L N 3.790 124.903 121.223 -0.182 0.000 2.410 90 L HA 0.117 4.454 4.340 -0.005 0.000 0.273 90 L C 0.493 177.256 176.870 -0.178 0.000 1.152 90 L CA 0.804 55.360 54.840 -0.473 0.000 0.855 90 L CB 0.599 42.243 42.059 -0.693 0.000 1.129 90 L HN 0.819 nan 8.230 nan 0.000 0.463 91 I N 2.120 122.647 120.570 -0.072 0.000 4.124 91 I HA 0.206 4.373 4.170 -0.005 0.000 0.311 91 I C -0.443 175.738 176.117 0.107 0.000 1.259 91 I CA 0.068 61.431 61.300 0.105 0.000 1.315 91 I CB 0.230 38.335 38.000 0.174 0.000 1.223 91 I HN 0.916 nan 8.210 nan 0.000 0.441 92 Q N 0.279 120.107 119.800 0.046 0.000 2.900 92 Q HA 0.341 4.678 4.340 -0.005 0.000 0.297 92 Q C -1.334 174.727 176.000 0.103 0.000 0.889 92 Q CA -0.814 55.061 55.803 0.120 0.000 0.777 92 Q CB 1.015 29.776 28.738 0.038 0.000 1.518 92 Q HN 0.123 nan 8.270 nan 0.000 0.430 93 F N -0.969 119.021 119.950 0.067 0.000 2.599 93 F HA 0.953 5.481 4.527 0.002 0.000 0.311 93 F C -0.973 174.741 175.800 -0.144 0.000 1.076 93 F CA -0.528 57.389 58.000 -0.139 0.000 0.937 93 F CB 1.963 40.850 39.000 -0.188 0.000 1.282 93 F HN 0.890 nan 8.300 nan 0.000 0.460 94 H N -0.381 118.690 119.070 0.003 0.000 2.918 94 H HA 0.652 5.209 4.556 0.001 0.000 0.303 94 H C -2.259 172.833 175.328 -0.393 0.000 1.380 94 H CA -1.205 54.701 56.048 -0.236 0.000 1.134 94 H CB 1.738 31.405 29.762 -0.158 0.000 1.842 94 H HN 0.669 nan 8.280 nan 0.000 0.533 95 F N -0.424 119.487 119.950 -0.066 0.000 2.620 95 F HA 0.500 5.019 4.527 -0.012 0.000 0.320 95 F C -0.060 175.760 175.800 0.035 0.000 1.069 95 F CA -0.719 57.332 58.000 0.085 0.000 0.953 95 F CB 1.962 41.121 39.000 0.264 0.000 1.322 95 F HN 0.417 nan 8.300 nan 0.000 0.479 96 H N 0.371 119.806 119.070 0.608 0.000 2.689 96 H HA 0.306 4.862 4.556 0.001 0.000 0.346 96 H C -1.591 174.081 175.328 0.572 0.000 1.037 96 H CA -0.924 55.364 56.048 0.400 0.000 1.234 96 H CB 1.873 31.845 29.762 0.350 0.000 1.572 96 H HN 0.838 nan 8.280 nan 0.000 0.524 97 W N 2.115 123.679 121.300 0.440 0.000 2.975 97 W HA 0.730 5.375 4.660 -0.024 0.000 0.342 97 W C -0.420 176.330 176.519 0.385 0.000 1.168 97 W CA -1.331 56.231 57.345 0.362 0.000 1.141 97 W CB 0.635 30.331 29.460 0.393 0.000 1.445 97 W HN 0.628 nan 8.180 nan 0.000 0.560 98 G N -0.097 108.977 108.800 0.456 0.000 2.642 98 G HA2 0.409 4.367 3.960 -0.005 0.000 0.291 98 G HA3 0.409 4.367 3.960 -0.005 0.000 0.291 98 G C 0.286 175.410 174.900 0.373 0.000 1.345 98 G CA -0.398 44.938 45.100 0.394 0.000 1.043 98 G HN 0.799 nan 8.290 nan 0.000 0.528 99 S N -1.536 114.344 115.700 0.300 0.000 2.470 99 S HA 0.271 4.738 4.470 -0.005 0.000 0.222 99 S C 0.648 175.356 174.600 0.181 0.000 1.024 99 S CA 0.168 58.509 58.200 0.235 0.000 0.931 99 S CB -0.043 63.275 63.200 0.197 0.000 0.791 99 S HN 0.187 nan 8.310 nan 0.000 0.513 100 L N 1.600 122.922 121.223 0.166 0.000 2.257 100 L HA 0.525 4.863 4.340 -0.005 0.000 0.257 100 L C 0.134 177.057 176.870 0.089 0.000 1.033 100 L CA -0.404 54.500 54.840 0.107 0.000 0.835 100 L CB 1.109 43.220 42.059 0.085 0.000 1.398 100 L HN -0.011 nan 8.230 nan 0.000 0.429 101 D N 0.407 120.837 120.400 0.051 0.000 2.363 101 D HA 0.009 4.646 4.640 -0.005 0.000 0.220 101 D C 1.481 177.780 176.300 -0.002 0.000 0.994 101 D CA 0.665 54.683 54.000 0.031 0.000 0.890 101 D CB 0.384 41.192 40.800 0.013 0.000 0.906 101 D HN 0.786 nan 8.370 nan 0.000 0.530 102 G N 0.347 109.142 108.800 -0.008 0.000 3.141 102 G HA2 0.062 4.019 3.960 -0.005 0.000 0.218 102 G HA3 0.062 4.019 3.960 -0.005 0.000 0.218 102 G C 0.459 175.307 174.900 -0.087 0.000 1.170 102 G CA -0.123 44.946 45.100 -0.051 0.000 0.769 102 G HN 0.318 nan 8.290 nan 0.000 0.546 103 Q N -3.460 116.290 119.800 -0.083 0.000 2.630 103 Q HA 0.625 4.962 4.340 -0.005 0.000 0.295 103 Q C 0.180 176.035 176.000 -0.241 0.000 0.944 103 Q CA -0.545 55.117 55.803 -0.235 0.000 0.766 103 Q CB 1.390 30.043 28.738 -0.142 0.000 1.471 103 Q HN 0.426 nan 8.270 nan 0.000 0.416 104 G N 0.551 108.973 108.800 -0.630 0.000 3.288 104 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.195 104 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.195 104 G C 0.137 174.922 174.900 -0.192 0.000 1.093 104 G CA 0.023 44.921 45.100 -0.336 0.000 0.852 104 G HN 1.237 nan 8.290 nan 0.000 0.453 105 S N 0.647 116.293 115.700 -0.091 0.000 2.584 105 S HA 0.539 5.006 4.470 -0.005 0.000 0.270 105 S C 0.875 175.498 174.600 0.039 0.000 1.346 105 S CA 0.856 59.157 58.200 0.169 0.000 1.018 105 S CB 1.964 65.381 63.200 0.360 0.000 0.899 105 S HN 0.432 nan 8.310 nan 0.000 0.542 106 E N 0.630 120.955 120.200 0.208 0.000 2.099 106 E HA 0.038 4.385 4.350 -0.005 0.000 0.191 106 E C -0.103 176.500 176.600 0.004 0.000 0.962 106 E CA 0.493 56.951 56.400 0.097 0.000 0.826 106 E CB -0.071 29.649 29.700 0.033 0.000 0.788 106 E HN 0.783 nan 8.360 nan 0.000 0.461 107 H N 0.360 119.557 119.070 0.211 0.000 2.562 107 H HA 0.171 4.724 4.556 -0.005 0.000 0.352 107 H C 0.039 175.498 175.328 0.219 0.000 1.125 107 H CA 0.198 56.370 56.048 0.208 0.000 1.379 107 H CB 1.190 31.139 29.762 0.312 0.000 1.464 107 H HN 0.002 nan 8.280 nan 0.000 0.563 108 T N -0.869 113.784 114.554 0.165 0.000 2.916 108 T HA 0.619 4.966 4.350 -0.005 0.000 0.292 108 T C -0.865 173.795 174.700 -0.067 0.000 1.055 108 T CA -0.996 61.095 62.100 -0.015 0.000 1.009 108 T CB 1.224 70.051 68.868 -0.068 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.419 122.248 119.914 -0.141 0.000 2.376 109 V HA 0.375 4.493 4.120 -0.005 0.000 0.287 109 V C -0.441 175.577 176.094 -0.126 0.000 1.015 109 V CA -0.645 61.556 62.300 -0.166 0.000 0.834 109 V CB 0.630 32.394 31.823 -0.097 0.000 1.001 109 V HN 1.108 nan 8.190 nan 0.000 0.428 110 D N 4.351 124.678 120.400 -0.122 0.000 2.837 110 D HA -0.179 4.458 4.640 -0.005 0.000 0.230 110 D C 1.069 177.325 176.300 -0.074 0.000 1.152 110 D CA 1.099 55.059 54.000 -0.068 0.000 0.736 110 D CB -0.475 40.309 40.800 -0.028 0.000 1.084 110 D HN 0.874 nan 8.370 nan 0.000 0.429 111 K N -2.842 117.503 120.400 -0.092 0.000 3.553 111 K HA -0.255 4.062 4.320 -0.005 0.000 0.303 111 K C 0.582 177.106 176.600 -0.127 0.000 1.327 111 K CA 1.296 57.528 56.287 -0.092 0.000 0.983 111 K CB -1.417 31.042 32.500 -0.068 0.000 1.275 111 K HN 0.548 nan 8.250 nan 0.000 0.453 112 K N 2.547 122.850 120.400 -0.161 0.000 2.368 112 K HA 0.136 4.453 4.320 -0.005 0.000 0.282 112 K C -0.494 175.912 176.600 -0.323 0.000 1.035 112 K CA 0.221 56.354 56.287 -0.257 0.000 0.973 112 K CB 0.494 32.814 32.500 -0.301 0.000 0.957 112 K HN 0.016 nan 8.250 nan 0.000 0.474 113 K N 3.393 123.584 120.400 -0.348 0.000 2.221 113 K HA 0.236 4.553 4.320 -0.005 0.000 0.258 113 K C -0.986 175.374 176.600 -0.401 0.000 0.944 113 K CA -0.706 55.395 56.287 -0.310 0.000 0.823 113 K CB 1.135 33.460 32.500 -0.292 0.000 1.113 113 K HN 0.372 nan 8.250 nan 0.000 0.431 114 Y N -0.079 120.109 120.300 -0.187 0.000 2.458 114 Y HA 0.230 4.776 4.550 -0.006 0.000 0.322 114 Y C 1.378 177.258 175.900 -0.034 0.000 1.259 114 Y CA -0.237 57.811 58.100 -0.087 0.000 1.302 114 Y CB 1.141 39.588 38.460 -0.023 0.000 1.314 114 Y HN 0.756 nan 8.280 nan 0.000 0.509 115 A N 0.660 123.598 122.820 0.198 0.000 2.066 115 A HA 0.453 4.770 4.320 -0.005 0.000 0.218 115 A C 0.672 178.387 177.584 0.218 0.000 1.157 115 A CA 1.355 53.475 52.037 0.139 0.000 0.670 115 A CB -0.490 18.569 19.000 0.099 0.000 0.804 115 A HN 0.744 nan 8.150 nan 0.000 0.453 116 A N -1.508 121.489 122.820 0.294 0.000 2.566 116 A HA 0.647 4.964 4.320 -0.005 0.000 0.290 116 A C -1.137 176.703 177.584 0.425 0.000 1.071 116 A CA -0.237 52.043 52.037 0.406 0.000 0.658 116 A CB 0.610 19.877 19.000 0.445 0.000 1.285 116 A HN 0.210 nan 8.150 nan 0.000 0.427 117 E N 0.024 120.497 120.200 0.455 0.000 2.278 117 E HA 0.516 4.863 4.350 -0.005 0.000 0.272 117 E C -1.956 174.750 176.600 0.176 0.000 0.890 117 E CA -0.607 55.980 56.400 0.312 0.000 0.770 117 E CB 1.663 31.517 29.700 0.256 0.000 1.212 117 E HN 0.827 nan 8.360 nan 0.000 0.415 118 L N 4.946 126.199 121.223 0.051 0.000 2.275 118 L HA 0.453 4.790 4.340 -0.005 0.000 0.288 118 L C -1.538 175.203 176.870 -0.216 0.000 1.046 118 L CA -0.012 54.683 54.840 -0.241 0.000 0.805 118 L CB 0.743 42.674 42.059 -0.212 0.000 1.193 118 L HN 0.645 nan 8.230 nan 0.000 0.426 119 H N 5.075 124.001 119.070 -0.240 0.000 2.547 119 H HA 0.582 5.134 4.556 -0.007 0.000 0.342 119 H C -1.139 173.984 175.328 -0.342 0.000 1.048 119 H CA -0.863 55.081 56.048 -0.173 0.000 1.204 119 H CB 1.590 31.340 29.762 -0.020 0.000 1.493 119 H HN 0.480 nan 8.280 nan 0.000 0.511 120 L N 3.956 125.132 121.223 -0.079 0.000 2.298 120 L HA 0.312 4.649 4.340 -0.005 0.000 0.284 120 L C -0.555 176.167 176.870 -0.247 0.000 1.013 120 L CA -0.676 54.093 54.840 -0.120 0.000 0.824 120 L CB 1.468 43.525 42.059 -0.004 0.000 1.221 120 L HN 0.383 nan 8.230 nan 0.000 0.418 121 V N 2.748 122.450 119.914 -0.354 0.000 2.432 121 V HA 0.395 4.512 4.120 -0.005 0.000 0.275 121 V C -0.453 175.503 176.094 -0.230 0.000 1.043 121 V CA -0.598 61.467 62.300 -0.392 0.000 0.925 121 V CB 0.683 32.406 31.823 -0.165 0.000 0.985 121 V HN 0.648 nan 8.190 nan 0.000 0.466 122 H N 3.353 122.467 119.070 0.073 0.000 2.690 122 H HA 0.649 5.203 4.556 -0.003 0.000 0.368 122 H C -0.726 174.890 175.328 0.481 0.000 1.150 122 H CA -0.782 55.394 56.048 0.213 0.000 1.174 122 H CB 1.625 31.469 29.762 0.138 0.000 1.684 122 H HN 0.807 nan 8.280 nan 0.000 0.538 123 W N 1.482 123.054 121.300 0.454 0.000 2.739 123 W HA 0.412 5.068 4.660 -0.006 0.000 0.331 123 W C -0.851 175.706 176.519 0.063 0.000 1.049 123 W CA -0.899 56.642 57.345 0.326 0.000 1.234 123 W CB 1.006 30.668 29.460 0.337 0.000 1.404 123 W HN 0.451 nan 8.180 nan 0.000 0.477 124 N N 3.688 122.376 118.700 -0.019 0.000 2.429 124 N HA -0.027 4.710 4.740 -0.005 0.000 0.271 124 N C 0.643 176.123 175.510 -0.051 0.000 1.272 124 N CA 0.759 53.480 53.050 -0.548 0.000 0.921 124 N CB 0.835 39.086 38.487 -0.392 0.000 1.128 124 N HN 0.542 nan 8.380 nan 0.000 0.481 128 Y N 2.124 122.470 120.300 0.077 0.000 2.529 128 Y HA 0.284 4.831 4.550 -0.005 0.000 0.290 128 Y C 1.947 177.905 175.900 0.097 0.000 1.177 128 Y CA 0.875 59.017 58.100 0.071 0.000 1.305 128 Y CB 0.301 38.785 38.460 0.040 0.000 1.047 128 Y HN 0.473 nan 8.280 nan 0.000 0.522 129 G N 0.614 109.602 108.800 0.315 0.000 2.451 129 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.253 129 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.253 129 G C 0.010 174.979 174.900 0.114 0.000 1.033 129 G CA 1.095 46.355 45.100 0.267 0.000 0.633 129 G HN 0.558 nan 8.290 nan 0.000 0.537 130 D N -2.688 117.563 120.400 -0.249 0.000 2.599 130 D HA 0.553 5.190 4.640 -0.005 0.000 0.252 130 D C 0.520 176.225 176.300 -0.991 0.000 1.232 130 D CA -0.440 53.144 54.000 -0.693 0.000 0.819 130 D CB -0.035 40.599 40.800 -0.277 0.000 1.401 130 D HN 0.146 nan 8.370 nan 0.000 0.429 131 F N 1.040 120.242 119.950 -1.247 0.000 2.134 131 F HA 0.113 4.640 4.527 -0.001 0.000 0.299 131 F C 2.182 177.748 175.800 -0.391 0.000 1.097 131 F CA 2.250 59.715 58.000 -0.892 0.000 1.264 131 F CB -0.436 38.161 39.000 -0.671 0.000 1.001 131 F HN 0.541 nan 8.300 nan 0.000 0.479 132 G N 0.526 109.172 108.800 -0.256 0.000 2.469 132 G HA2 -0.275 3.683 3.960 -0.005 0.000 0.219 132 G HA3 -0.275 3.683 3.960 -0.005 0.000 0.219 132 G C 1.780 176.532 174.900 -0.248 0.000 1.150 132 G CA 0.899 45.885 45.100 -0.190 0.000 0.763 132 G HN 0.220 nan 8.290 nan 0.000 0.561 133 K N 0.619 120.876 120.400 -0.238 0.000 2.243 133 K HA 0.222 4.540 4.320 -0.005 0.000 0.201 133 K C 2.834 179.254 176.600 -0.301 0.000 1.051 133 K CA 0.862 57.031 56.287 -0.197 0.000 0.970 133 K CB -0.367 32.082 32.500 -0.086 0.000 0.755 133 K HN 0.270 nan 8.250 nan 0.000 0.465 134 A N 1.548 124.179 122.820 -0.314 0.000 1.933 134 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 134 A C 1.942 179.290 177.584 -0.393 0.000 1.175 134 A CA 1.563 53.417 52.037 -0.305 0.000 0.628 134 A CB -0.590 18.345 19.000 -0.108 0.000 0.814 134 A HN 0.147 nan 8.150 nan 0.000 0.444 135 V N -2.776 116.862 119.914 -0.461 0.000 3.478 135 V HA 0.145 4.262 4.120 -0.005 0.000 0.323 135 V C 0.651 176.588 176.094 -0.262 0.000 1.241 135 V CA 0.985 63.063 62.300 -0.370 0.000 1.274 135 V CB -1.014 30.552 31.823 -0.428 0.000 1.115 135 V HN 0.589 nan 8.190 nan 0.000 0.424 136 Q N -0.385 119.240 119.800 -0.293 0.000 2.127 136 Q HA 0.341 4.678 4.340 -0.005 0.000 0.222 136 Q C -0.215 175.627 176.000 -0.264 0.000 0.794 136 Q CA -0.117 55.546 55.803 -0.234 0.000 1.010 136 Q CB 0.950 29.567 28.738 -0.203 0.000 1.170 136 Q HN 0.668 nan 8.270 nan 0.000 0.479 137 Q N 0.682 120.276 119.800 -0.343 0.000 2.377 137 Q HA 0.261 4.599 4.340 -0.005 0.000 0.271 137 Q C -2.061 173.847 176.000 -0.153 0.000 1.077 137 Q CA -2.017 53.589 55.803 -0.327 0.000 0.820 137 Q CB 1.718 30.010 28.738 -0.743 0.000 1.347 137 Q HN -0.103 nan 8.270 nan 0.000 0.444 138 P HA -0.124 nan 4.420 nan 0.000 0.223 138 P C 0.172 177.488 177.300 0.028 0.000 1.151 138 P CA 1.310 64.403 63.100 -0.011 0.000 0.787 138 P CB 0.400 32.107 31.700 0.011 0.000 0.788 139 D N -1.665 118.781 120.400 0.077 0.000 2.650 139 D HA 0.122 4.759 4.640 -0.005 0.000 0.265 139 D C 1.564 178.044 176.300 0.300 0.000 1.339 139 D CA -0.428 53.680 54.000 0.181 0.000 0.816 139 D CB -0.870 40.057 40.800 0.213 0.000 1.091 139 D HN -0.018 nan 8.370 nan 0.000 0.483 140 G N 0.580 109.470 108.800 0.150 0.000 2.421 140 G HA2 0.032 3.989 3.960 -0.005 0.000 0.216 140 G HA3 0.032 3.989 3.960 -0.005 0.000 0.216 140 G C 0.730 175.811 174.900 0.302 0.000 1.171 140 G CA 0.496 45.682 45.100 0.143 0.000 0.775 140 G HN 0.301 nan 8.290 nan 0.000 0.543 141 L N -0.516 120.862 121.223 0.259 0.000 2.303 141 L HA 0.749 5.086 4.340 -0.005 0.000 0.266 141 L C -0.501 176.501 176.870 0.220 0.000 1.011 141 L CA -1.124 53.925 54.840 0.349 0.000 0.818 141 L CB 2.369 44.560 42.059 0.221 0.000 1.326 141 L HN 0.100 nan 8.230 nan 0.000 0.435 142 A N 0.245 123.189 122.820 0.207 0.000 2.385 142 A HA 0.651 4.968 4.320 -0.005 0.000 0.290 142 A C -1.559 176.044 177.584 0.032 0.000 1.094 142 A CA -0.459 51.471 52.037 -0.180 0.000 0.729 142 A CB 0.582 19.140 19.000 -0.737 0.000 1.194 142 A HN 0.706 nan 8.150 nan 0.000 0.442 143 H N 1.359 120.109 119.070 -0.534 0.000 2.476 143 H HA 0.466 5.018 4.556 -0.006 0.000 0.328 143 H C -0.666 174.448 175.328 -0.357 0.000 1.073 143 H CA -0.538 55.147 56.048 -0.604 0.000 1.229 143 H CB 1.592 30.362 29.762 -1.652 0.000 1.432 143 H HN 0.566 nan 8.280 nan 0.000 0.477 144 L N 3.406 124.593 121.223 -0.061 0.000 2.262 144 L HA 0.490 4.827 4.340 -0.005 0.000 0.288 144 L C 0.235 177.195 176.870 0.150 0.000 1.035 144 L CA -0.467 54.383 54.840 0.017 0.000 0.820 144 L CB 0.389 42.468 42.059 0.035 0.000 1.204 144 L HN 0.735 nan 8.230 nan 0.000 0.424 145 G N 6.217 115.151 108.800 0.223 0.000 2.372 145 G HA2 0.647 4.604 3.960 -0.005 0.000 0.323 145 G HA3 0.647 4.604 3.960 -0.005 0.000 0.323 145 G C -0.773 174.086 174.900 -0.069 0.000 1.152 145 G CA -0.430 44.835 45.100 0.275 0.000 0.906 145 G HN 0.549 nan 8.290 nan 0.000 0.460 146 I N 1.434 121.935 120.570 -0.115 0.000 2.499 146 I HA 0.339 4.506 4.170 -0.005 0.000 0.288 146 I C -0.999 175.011 176.117 -0.179 0.000 1.048 146 I CA -0.721 60.470 61.300 -0.181 0.000 1.062 146 I CB 2.158 40.131 38.000 -0.045 0.000 1.238 146 I HN 0.210 nan 8.210 nan 0.000 0.426 147 F N 5.690 125.613 119.950 -0.045 0.000 2.384 147 F HA 0.471 4.994 4.527 -0.006 0.000 0.338 147 F C -0.067 175.663 175.800 -0.117 0.000 1.103 147 F CA -0.659 57.219 58.000 -0.203 0.000 1.157 147 F CB 0.871 39.400 39.000 -0.785 0.000 1.167 147 F HN 0.193 nan 8.300 nan 0.000 0.529 148 L N 3.913 125.263 121.223 0.213 0.000 2.325 148 L HA 0.444 4.781 4.340 -0.005 0.000 0.281 148 L C -0.285 176.731 176.870 0.245 0.000 1.004 148 L CA -0.552 54.408 54.840 0.199 0.000 0.823 148 L CB 1.491 43.682 42.059 0.220 0.000 1.236 148 L HN 0.626 nan 8.230 nan 0.000 0.415 149 K N 2.254 122.780 120.400 0.209 0.000 2.295 149 K HA 0.830 5.147 4.320 -0.005 0.000 0.239 149 K C -1.205 175.457 176.600 0.103 0.000 0.991 149 K CA -0.950 55.469 56.287 0.221 0.000 0.845 149 K CB 1.985 34.646 32.500 0.268 0.000 1.197 149 K HN 0.154 nan 8.250 nan 0.000 0.441 150 V N 1.249 121.205 119.914 0.069 0.000 2.407 150 V HA 0.574 4.691 4.120 -0.005 0.000 0.278 150 V C 0.400 176.507 176.094 0.022 0.000 1.037 150 V CA 0.491 62.803 62.300 0.021 0.000 0.900 150 V CB 0.570 32.394 31.823 0.001 0.000 0.983 150 V HN 1.108 nan 8.190 nan 0.000 0.459 151 G N 3.355 112.162 108.800 0.012 0.000 2.947 151 G HA2 0.221 4.178 3.960 -0.005 0.000 0.115 151 G HA3 0.221 4.178 3.960 -0.005 0.000 0.115 151 G C -0.290 174.612 174.900 0.003 0.000 1.214 151 G CA -0.146 44.961 45.100 0.012 0.000 1.324 151 G HN 0.540 nan 8.290 nan 0.000 0.645 152 S N 0.755 116.461 115.700 0.010 0.000 2.579 152 S HA 0.569 5.036 4.470 -0.005 0.000 0.275 152 S C 0.726 175.328 174.600 0.003 0.000 1.345 152 S CA 0.234 58.438 58.200 0.006 0.000 1.031 152 S CB 1.172 64.379 63.200 0.011 0.000 0.892 152 S HN 1.187 nan 8.310 nan 0.000 0.529 153 A N 1.823 124.644 122.820 0.000 0.000 2.407 153 A HA 0.430 4.748 4.320 -0.005 0.000 0.248 153 A C 0.147 177.740 177.584 0.015 0.000 1.082 153 A CA -0.168 51.869 52.037 -0.001 0.000 0.785 153 A CB 0.074 19.073 19.000 -0.002 0.000 1.020 153 A HN 0.594 nan 8.150 nan 0.000 0.489 154 K N 3.031 123.445 120.400 0.023 0.000 2.334 154 K HA 0.402 4.719 4.320 -0.005 0.000 0.265 154 K C -1.937 174.700 176.600 0.063 0.000 1.039 154 K CA -2.196 54.120 56.287 0.048 0.000 0.920 154 K CB 1.249 33.789 32.500 0.067 0.000 1.160 154 K HN 0.341 nan 8.250 nan 0.000 0.451 155 P HA -0.161 nan 4.420 nan 0.000 0.215 155 P C 1.056 178.409 177.300 0.088 0.000 1.157 155 P CA 1.441 64.575 63.100 0.057 0.000 0.874 155 P CB 0.105 31.827 31.700 0.037 0.000 0.790 156 G N -0.506 108.350 108.800 0.094 0.000 2.535 156 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 156 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 156 G C 1.377 176.447 174.900 0.283 0.000 1.122 156 G CA 0.253 45.429 45.100 0.126 0.000 0.769 156 G HN 0.272 nan 8.290 nan 0.000 0.549 157 L N -0.645 120.744 121.223 0.276 0.000 2.513 157 L HA 0.344 4.681 4.340 -0.005 0.000 0.222 157 L C 2.461 179.498 176.870 0.280 0.000 1.096 157 L CA 0.792 55.840 54.840 0.346 0.000 0.857 157 L CB 0.155 42.357 42.059 0.238 0.000 1.026 157 L HN 0.149 nan 8.230 nan 0.000 0.469 158 Q N 0.343 120.265 119.800 0.202 0.000 2.096 158 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 158 Q C 2.088 178.192 176.000 0.173 0.000 0.982 158 Q CA 1.884 57.772 55.803 0.141 0.000 0.850 158 Q CB -0.082 28.713 28.738 0.095 0.000 0.901 158 Q HN 0.417 nan 8.270 nan 0.000 0.422 159 K N -0.979 119.582 120.400 0.268 0.000 2.113 159 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 159 K C 1.912 178.707 176.600 0.324 0.000 1.047 159 K CA 1.601 58.071 56.287 0.306 0.000 0.928 159 K CB -0.153 32.614 32.500 0.444 0.000 0.716 159 K HN 0.114 nan 8.250 nan 0.000 0.446 160 V N 0.556 120.637 119.914 0.279 0.000 2.323 160 V HA -0.198 3.919 4.120 -0.005 0.000 0.244 160 V C 2.261 178.264 176.094 -0.152 0.000 1.041 160 V CA 1.336 63.637 62.300 0.001 0.000 1.025 160 V CB -0.297 31.556 31.823 0.050 0.000 0.656 160 V HN 0.066 nan 8.190 nan 0.000 0.451 161 V N 0.516 120.418 119.914 -0.020 0.000 2.282 161 V HA -0.303 3.814 4.120 -0.005 0.000 0.249 161 V C 2.274 178.316 176.094 -0.088 0.000 1.057 161 V CA 2.372 64.640 62.300 -0.054 0.000 1.032 161 V CB -0.712 31.118 31.823 0.012 0.000 0.645 161 V HN 0.572 nan 8.190 nan 0.000 0.447 162 D N -0.759 119.623 120.400 -0.031 0.000 2.219 162 D HA -0.096 4.542 4.640 -0.005 0.000 0.205 162 D C 1.951 178.215 176.300 -0.061 0.000 0.970 162 D CA 1.021 55.005 54.000 -0.027 0.000 0.851 162 D CB -0.013 40.798 40.800 0.019 0.000 0.943 162 D HN 0.364 nan 8.370 nan 0.000 0.488 163 V N 0.718 120.576 119.914 -0.093 0.000 3.235 163 V HA -0.032 4.085 4.120 -0.005 0.000 0.259 163 V C 2.135 178.081 176.094 -0.246 0.000 1.133 163 V CA 0.404 62.620 62.300 -0.139 0.000 1.128 163 V CB -0.162 31.580 31.823 -0.136 0.000 0.757 163 V HN 0.145 nan 8.190 nan 0.000 0.469 164 L N -0.415 120.611 121.223 -0.328 0.000 2.187 164 L HA -0.176 4.161 4.340 -0.005 0.000 0.213 164 L C 2.240 178.970 176.870 -0.233 0.000 1.100 164 L CA 1.565 56.177 54.840 -0.381 0.000 0.765 164 L CB -0.807 40.965 42.059 -0.479 0.000 0.904 164 L HN 0.316 nan 8.230 nan 0.000 0.437 165 D N -0.208 120.096 120.400 -0.159 0.000 2.182 165 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 165 D C 2.340 178.580 176.300 -0.100 0.000 0.986 165 D CA 1.184 55.120 54.000 -0.107 0.000 0.847 165 D CB 0.127 40.882 40.800 -0.075 0.000 0.942 165 D HN 0.167 nan 8.370 nan 0.000 0.467 166 S N -0.183 115.447 115.700 -0.116 0.000 2.461 166 S HA 0.010 4.477 4.470 -0.005 0.000 0.228 166 S C 1.553 176.088 174.600 -0.108 0.000 1.005 166 S CA 0.152 58.293 58.200 -0.099 0.000 0.942 166 S CB 0.221 63.365 63.200 -0.093 0.000 0.776 166 S HN 0.432 nan 8.310 nan 0.000 0.514 167 I N -1.119 119.365 120.570 -0.143 0.000 3.283 167 I HA 0.458 4.625 4.170 -0.005 0.000 0.342 167 I C 0.935 176.988 176.117 -0.108 0.000 1.510 167 I CA -0.466 60.757 61.300 -0.128 0.000 1.006 167 I CB 0.355 38.255 38.000 -0.167 0.000 1.596 167 I HN -0.108 nan 8.210 nan 0.000 0.509 168 K N 1.911 122.258 120.400 -0.088 0.000 2.001 168 K HA -0.131 4.186 4.320 -0.005 0.000 0.214 168 K C 1.185 177.762 176.600 -0.037 0.000 1.050 168 K CA 2.280 58.529 56.287 -0.064 0.000 0.934 168 K CB -0.141 32.330 32.500 -0.048 0.000 0.718 168 K HN 0.716 nan 8.250 nan 0.000 0.443 169 T N -1.182 113.356 114.554 -0.027 0.000 2.881 169 T HA 0.164 4.512 4.350 -0.005 0.000 0.278 169 T C -0.329 174.367 174.700 -0.008 0.000 0.982 169 T CA -0.973 61.123 62.100 -0.007 0.000 0.989 169 T CB 1.321 70.187 68.868 -0.002 0.000 1.058 169 T HN 0.195 nan 8.240 nan 0.000 0.529 170 K N 0.396 120.801 120.400 0.010 0.000 2.453 170 K HA 0.312 4.630 4.320 -0.005 0.000 0.280 170 K C 1.286 177.880 176.600 -0.010 0.000 1.045 170 K CA 1.037 57.328 56.287 0.007 0.000 1.059 170 K CB -0.713 31.802 32.500 0.026 0.000 0.901 170 K HN 1.068 nan 8.250 nan 0.000 0.475 171 G N 3.636 112.422 108.800 -0.023 0.000 2.284 171 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.216 171 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.216 171 G C -0.352 174.528 174.900 -0.034 0.000 1.009 171 G CA -0.407 44.677 45.100 -0.026 0.000 0.625 171 G HN 0.563 nan 8.290 nan 0.000 0.501 172 K N 1.601 121.978 120.400 -0.037 0.000 2.355 172 K HA 0.532 4.849 4.320 -0.005 0.000 0.270 172 K C 0.286 176.849 176.600 -0.061 0.000 1.003 172 K CA 0.821 57.080 56.287 -0.047 0.000 0.957 172 K CB 1.369 33.838 32.500 -0.052 0.000 0.939 172 K HN 0.838 nan 8.250 nan 0.000 0.482 173 S N -0.763 114.899 115.700 -0.063 0.000 2.556 173 S HA 0.800 5.267 4.470 -0.005 0.000 0.271 173 S C -1.260 173.298 174.600 -0.069 0.000 1.135 173 S CA -1.103 57.053 58.200 -0.074 0.000 0.858 173 S CB 2.145 65.308 63.200 -0.063 0.000 1.114 173 S HN 0.691 nan 8.310 nan 0.000 0.468 174 A N 1.156 123.929 122.820 -0.079 0.000 2.515 174 A HA 0.720 5.037 4.320 -0.005 0.000 0.298 174 A C -1.254 176.325 177.584 -0.008 0.000 1.059 174 A CA -0.868 51.139 52.037 -0.048 0.000 0.698 174 A CB 0.851 19.811 19.000 -0.067 0.000 1.289 174 A HN 0.791 nan 8.150 nan 0.000 0.404 175 D N 0.340 120.752 120.400 0.020 0.000 2.443 175 D HA 0.301 4.939 4.640 -0.005 0.000 0.239 175 D C -0.981 175.409 176.300 0.149 0.000 1.136 175 D CA 1.284 55.311 54.000 0.045 0.000 0.879 175 D CB 0.643 41.455 40.800 0.020 0.000 1.195 175 D HN 0.378 nan 8.370 nan 0.000 0.443 176 F N 1.229 121.119 119.950 -0.099 0.000 2.883 176 F HA 0.059 4.591 4.527 0.008 0.000 0.383 176 F C -0.279 175.463 175.800 -0.097 0.000 1.342 176 F CA -0.466 57.468 58.000 -0.110 0.000 1.150 176 F CB 0.274 39.166 39.000 -0.179 0.000 2.189 176 F HN 0.149 nan 8.300 nan 0.000 0.593 177 T N -1.454 112.989 114.554 -0.185 0.000 2.881 177 T HA 0.350 4.697 4.350 -0.005 0.000 0.278 177 T C 0.427 175.010 174.700 -0.196 0.000 0.982 177 T CA -0.160 61.842 62.100 -0.164 0.000 0.989 177 T CB 1.139 69.958 68.868 -0.081 0.000 1.058 177 T HN 0.455 nan 8.240 nan 0.000 0.529 178 N N -1.177 117.457 118.700 -0.110 0.000 2.721 178 N HA -0.188 4.549 4.740 -0.005 0.000 0.249 178 N C -1.081 174.376 175.510 -0.089 0.000 1.072 178 N CA 0.463 53.467 53.050 -0.077 0.000 0.710 178 N CB -1.772 36.673 38.487 -0.070 0.000 0.993 178 N HN 0.634 nan 8.380 nan 0.000 0.547 179 F N 1.293 121.100 119.950 -0.238 0.000 2.410 179 F HA 0.368 4.898 4.527 0.004 0.000 0.349 179 F C 0.039 175.873 175.800 0.057 0.000 1.117 179 F CA -1.043 56.845 58.000 -0.187 0.000 1.104 179 F CB 0.861 39.640 39.000 -0.368 0.000 1.122 179 F HN -0.039 nan 8.300 nan 0.000 0.483 180 D N 8.669 128.630 120.400 -0.731 0.000 2.373 180 D HA 0.272 4.909 4.640 -0.005 0.000 0.227 180 D C -1.734 174.266 176.300 -0.500 0.000 1.091 180 D CA -2.316 51.461 54.000 -0.372 0.000 0.840 180 D CB 2.021 42.686 40.800 -0.226 0.000 1.060 180 D HN 0.293 nan 8.370 nan 0.000 0.502 181 P HA -0.088 nan 4.420 nan 0.000 0.222 181 P C 1.102 178.443 177.300 0.067 0.000 1.147 181 P CA 0.508 63.668 63.100 0.099 0.000 0.790 181 P CB 0.423 32.135 31.700 0.020 0.000 0.780 182 R N -0.269 120.284 120.500 0.087 0.000 2.249 182 R HA -0.047 4.290 4.340 -0.005 0.000 0.230 182 R C 2.437 178.755 176.300 0.029 0.000 1.121 182 R CA 1.247 57.406 56.100 0.098 0.000 0.997 182 R CB -1.007 29.332 30.300 0.065 0.000 0.867 182 R HN 0.269 nan 8.270 nan 0.000 0.465 183 G N 0.122 108.909 108.800 -0.021 0.000 2.598 183 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.215 183 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.215 183 G C 1.185 176.116 174.900 0.052 0.000 1.131 183 G CA 0.106 45.199 45.100 -0.011 0.000 0.785 183 G HN 0.186 nan 8.290 nan 0.000 0.539 184 L N 0.139 121.401 121.223 0.065 0.000 2.607 184 L HA 0.374 4.712 4.340 -0.005 0.000 0.228 184 L C 0.550 177.450 176.870 0.050 0.000 1.123 184 L CA -0.199 54.687 54.840 0.078 0.000 0.890 184 L CB 0.016 42.091 42.059 0.027 0.000 1.103 184 L HN 0.067 nan 8.230 nan 0.000 0.468 185 L N 1.409 122.659 121.223 0.043 0.000 2.375 185 L HA 0.360 4.697 4.340 -0.005 0.000 0.271 185 L C -1.858 175.021 176.870 0.015 0.000 1.107 185 L CA -1.761 53.095 54.840 0.026 0.000 0.806 185 L CB 0.713 42.782 42.059 0.017 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.091 nan 4.420 nan 0.000 0.277 186 P C 0.136 177.426 177.300 -0.016 0.000 1.271 186 P CA -0.471 62.628 63.100 -0.002 0.000 0.795 186 P CB 1.079 32.774 31.700 -0.008 0.000 1.101 187 E N 0.038 120.226 120.200 -0.020 0.000 2.028 187 E HA -0.075 4.273 4.350 -0.005 0.000 0.191 187 E C 0.514 177.089 176.600 -0.042 0.000 0.988 187 E CA 0.736 57.120 56.400 -0.028 0.000 0.799 187 E CB -0.146 29.538 29.700 -0.025 0.000 0.755 187 E HN 0.347 nan 8.360 nan 0.000 0.447 188 S N -0.495 115.170 115.700 -0.057 0.000 2.562 188 S HA 0.277 4.744 4.470 -0.005 0.000 0.275 188 S C 0.377 174.935 174.600 -0.071 0.000 1.281 188 S CA -0.608 57.545 58.200 -0.078 0.000 1.045 188 S CB 0.887 64.011 63.200 -0.125 0.000 0.962 188 S HN 0.319 nan 8.310 nan 0.000 0.503 189 L N 2.824 124.014 121.223 -0.056 0.000 2.872 189 L HA 0.300 4.637 4.340 -0.005 0.000 0.245 189 L C -0.256 176.650 176.870 0.059 0.000 1.211 189 L CA -0.205 54.630 54.840 -0.008 0.000 1.013 189 L CB 0.023 42.078 42.059 -0.007 0.000 1.326 189 L HN 0.502 nan 8.230 nan 0.000 0.525 190 D N 1.232 121.579 120.400 -0.087 0.000 2.425 190 D HA 0.246 4.883 4.640 -0.005 0.000 0.247 190 D C -0.432 175.790 176.300 -0.130 0.000 1.147 190 D CA 0.605 54.479 54.000 -0.210 0.000 0.879 190 D CB 0.755 41.200 40.800 -0.591 0.000 1.179 190 D HN 0.126 nan 8.370 nan 0.000 0.456 191 Y N -0.737 119.512 120.300 -0.084 0.000 2.644 191 Y HA 0.664 5.212 4.550 -0.004 0.000 0.338 191 Y C -1.395 174.506 175.900 0.002 0.000 1.119 191 Y CA -1.439 56.623 58.100 -0.065 0.000 1.060 191 Y CB 1.158 39.617 38.460 -0.001 0.000 1.294 191 Y HN 0.205 nan 8.280 nan 0.000 0.472 192 W N 0.846 122.393 121.300 0.411 0.000 2.689 192 W HA 0.620 5.277 4.660 -0.006 0.000 0.340 192 W C -0.843 175.911 176.519 0.391 0.000 1.060 192 W CA -0.757 56.763 57.345 0.292 0.000 1.218 192 W CB 2.299 31.906 29.460 0.246 0.000 1.410 192 W HN 0.721 nan 8.180 nan 0.000 0.528 193 T N 2.795 117.688 114.554 0.565 0.000 2.933 193 T HA 0.650 4.997 4.350 -0.005 0.000 0.305 193 T C -1.778 173.174 174.700 0.420 0.000 1.092 193 T CA -0.228 62.128 62.100 0.426 0.000 1.008 193 T CB 1.352 70.432 68.868 0.353 0.000 1.102 193 T HN 0.333 nan 8.240 nan 0.000 0.469 194 Y N 1.658 122.092 120.300 0.224 0.000 2.604 194 Y HA 0.725 5.272 4.550 -0.006 0.000 0.331 194 Y C -3.422 172.602 175.900 0.207 0.000 1.158 194 Y CA -2.561 55.648 58.100 0.182 0.000 1.056 194 Y CB 0.599 39.150 38.460 0.152 0.000 1.330 194 Y HN 0.428 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.282 195 P C -0.278 177.061 177.300 0.064 0.000 1.274 195 P CA 0.369 63.476 63.100 0.013 0.000 0.770 195 P CB 1.479 33.234 31.700 0.092 0.000 0.867 196 G N 1.424 110.237 108.800 0.022 0.000 3.085 196 G HA2 0.681 4.638 3.960 -0.005 0.000 0.264 196 G HA3 0.681 4.638 3.960 -0.005 0.000 0.264 196 G C -0.917 174.102 174.900 0.199 0.000 1.206 196 G CA -0.410 44.821 45.100 0.218 0.000 0.809 196 G HN 0.533 nan 8.290 nan 0.000 0.592 197 S N -1.678 114.206 115.700 0.307 0.000 2.851 197 S HA 0.744 5.211 4.470 -0.005 0.000 0.313 197 S C -0.548 174.205 174.600 0.256 0.000 1.163 197 S CA -0.769 57.544 58.200 0.188 0.000 0.850 197 S CB 0.878 64.154 63.200 0.126 0.000 1.245 197 S HN 0.566 nan 8.310 nan 0.000 0.558 198 L N 1.145 122.427 121.223 0.099 0.000 2.453 198 L HA 0.389 4.726 4.340 -0.005 0.000 0.261 198 L C 1.409 178.373 176.870 0.157 0.000 1.179 198 L CA -0.111 54.802 54.840 0.123 0.000 0.813 198 L CB 1.005 43.088 42.059 0.041 0.000 1.110 198 L HN 1.079 nan 8.230 nan 0.000 0.466 199 T N -3.694 110.999 114.554 0.231 0.000 3.134 199 T HA 0.156 4.503 4.350 -0.005 0.000 0.260 199 T C 0.260 175.038 174.700 0.129 0.000 1.027 199 T CA -0.081 62.141 62.100 0.205 0.000 0.913 199 T CB -0.334 68.672 68.868 0.230 0.000 1.046 199 T HN 0.727 nan 8.240 nan 0.000 0.553 200 T N -1.201 113.260 114.554 -0.154 0.000 2.900 200 T HA 0.626 4.974 4.350 -0.005 0.000 0.303 200 T C -3.503 170.595 174.700 -1.003 0.000 1.142 200 T CA -2.269 59.374 62.100 -0.761 0.000 1.007 200 T CB 1.710 70.316 68.868 -0.438 0.000 1.156 200 T HN -0.244 nan 8.240 nan 0.000 0.490 201 P HA 0.183 nan 4.420 nan 0.000 0.264 201 P C -1.986 174.707 177.300 -1.011 0.000 1.183 201 P CA -0.971 60.991 63.100 -1.896 0.000 0.763 201 P CB -0.040 29.811 31.700 -3.082 0.000 0.807 202 P HA 0.157 nan 4.420 nan 0.000 0.249 202 P C 0.086 177.172 177.300 -0.356 0.000 1.544 202 P CA -0.160 62.597 63.100 -0.571 0.000 0.932 202 P CB -0.256 31.352 31.700 -0.152 0.000 1.524 203 L N -1.722 119.263 121.223 -0.397 0.000 4.063 203 L HA -0.228 4.109 4.340 -0.005 0.000 0.468 203 L C 0.368 177.198 176.870 -0.067 0.000 1.118 203 L CA 0.289 55.019 54.840 -0.184 0.000 0.814 203 L CB -1.900 40.066 42.059 -0.154 0.000 1.754 203 L HN 0.165 nan 8.230 nan 0.000 0.897 204 L N 0.414 121.595 121.223 -0.071 0.000 2.490 204 L HA 0.020 4.357 4.340 -0.005 0.000 0.274 204 L C 1.225 178.082 176.870 -0.023 0.000 1.201 204 L CA 0.308 55.122 54.840 -0.043 0.000 0.869 204 L CB 0.145 42.165 42.059 -0.064 0.000 1.123 204 L HN 0.215 nan 8.230 nan 0.000 0.484 205 E N 2.152 122.345 120.200 -0.012 0.000 2.280 205 E HA 0.127 4.474 4.350 -0.005 0.000 0.279 205 E C -0.041 176.548 176.600 -0.017 0.000 1.325 205 E CA -0.269 56.136 56.400 0.008 0.000 1.486 205 E CB 0.180 29.895 29.700 0.026 0.000 1.466 205 E HN 0.653 nan 8.360 nan 0.000 0.473 206 C N 0.295 119.567 119.300 -0.047 0.000 3.336 206 C HA 0.180 4.637 4.460 -0.005 0.000 0.291 206 C C 0.741 175.685 174.990 -0.077 0.000 1.363 206 C CA -0.414 58.565 59.018 -0.066 0.000 1.737 206 C CB -0.043 27.634 27.740 -0.104 0.000 2.274 206 C HN 0.233 nan 8.230 nan 0.000 0.663 207 V N 1.538 121.372 119.914 -0.133 0.000 2.427 207 V HA 0.352 4.469 4.120 -0.005 0.000 0.286 207 V C 0.163 176.102 176.094 -0.258 0.000 1.034 207 V CA 0.238 62.368 62.300 -0.284 0.000 0.893 207 V CB 1.413 32.873 31.823 -0.604 0.000 0.982 207 V HN 0.264 nan 8.190 nan 0.000 0.452 208 T N 4.716 119.097 114.554 -0.288 0.000 2.762 208 T HA 0.302 4.649 4.350 -0.005 0.000 0.303 208 T C -0.556 173.929 174.700 -0.358 0.000 0.977 208 T CA -0.001 61.954 62.100 -0.243 0.000 0.961 208 T CB -0.023 68.725 68.868 -0.200 0.000 0.944 208 T HN 0.587 nan 8.240 nan 0.000 0.481 209 W N 3.779 124.868 121.300 -0.352 0.000 2.365 209 W HA 0.592 5.246 4.660 -0.009 0.000 0.316 209 W C -0.015 176.414 176.519 -0.150 0.000 1.164 209 W CA -0.795 56.374 57.345 -0.293 0.000 1.204 209 W CB 0.689 29.842 29.460 -0.513 0.000 1.213 209 W HN 0.441 nan 8.180 nan 0.000 0.539 210 I N 4.861 125.527 120.570 0.160 0.000 2.493 210 I HA 0.189 4.357 4.170 -0.005 0.000 0.279 210 I C -0.890 175.337 176.117 0.184 0.000 1.045 210 I CA -0.915 60.443 61.300 0.097 0.000 1.106 210 I CB 0.784 38.669 38.000 -0.192 0.000 1.216 210 I HN -0.087 nan 8.210 nan 0.000 0.459 211 V N 6.100 126.189 119.914 0.292 0.000 2.370 211 V HA 0.348 4.465 4.120 -0.005 0.000 0.279 211 V C 0.182 176.443 176.094 0.278 0.000 1.029 211 V CA -0.761 61.667 62.300 0.214 0.000 0.870 211 V CB 1.504 33.438 31.823 0.185 0.000 0.984 211 V HN 0.369 nan 8.190 nan 0.000 0.451 212 L N 4.476 125.751 121.223 0.086 0.000 2.380 212 L HA 0.281 4.618 4.340 -0.005 0.000 0.273 212 L C 1.530 178.450 176.870 0.084 0.000 1.138 212 L CA 0.396 55.265 54.840 0.049 0.000 0.832 212 L CB 0.199 42.249 42.059 -0.014 0.000 1.124 212 L HN 0.750 nan 8.230 nan 0.000 0.454 213 K N 2.492 122.804 120.400 -0.147 0.000 2.002 213 K HA -0.133 4.184 4.320 -0.005 0.000 0.209 213 K C 0.543 177.164 176.600 0.036 0.000 1.048 213 K CA 1.148 57.270 56.287 -0.276 0.000 0.930 213 K CB 0.193 32.191 32.500 -0.837 0.000 0.714 213 K HN 0.689 nan 8.250 nan 0.000 0.438 214 E N 1.840 122.006 120.200 -0.056 0.000 2.229 214 E HA 0.168 4.516 4.350 -0.005 0.000 0.283 214 E C -2.435 174.193 176.600 0.046 0.000 1.030 214 E CA -2.664 53.735 56.400 -0.002 0.000 0.836 214 E CB 1.102 30.769 29.700 -0.054 0.000 1.068 214 E HN 0.107 nan 8.360 nan 0.000 0.401 215 P HA 0.225 nan 4.420 nan 0.000 0.279 215 P C -0.439 176.897 177.300 0.059 0.000 1.252 215 P CA -0.387 62.750 63.100 0.061 0.000 0.811 215 P CB 0.715 32.431 31.700 0.026 0.000 1.035 216 I N -1.734 118.877 120.570 0.069 0.000 2.607 216 I HA 0.702 4.869 4.170 -0.005 0.000 0.305 216 I C -0.173 175.993 176.117 0.082 0.000 0.995 216 I CA -0.877 60.465 61.300 0.070 0.000 1.148 216 I CB 2.066 40.110 38.000 0.074 0.000 1.323 216 I HN 0.292 nan 8.210 nan 0.000 0.461 217 S N 4.786 120.526 115.700 0.066 0.000 2.501 217 S HA 0.839 5.306 4.470 -0.005 0.000 0.301 217 S C -0.393 174.229 174.600 0.037 0.000 1.096 217 S CA -0.447 57.788 58.200 0.058 0.000 1.063 217 S CB 1.733 64.963 63.200 0.050 0.000 1.042 217 S HN 1.111 nan 8.310 nan 0.000 0.494 218 V N -0.027 119.895 119.914 0.013 0.000 3.102 218 V HA 0.919 5.036 4.120 -0.005 0.000 0.312 218 V C 0.011 176.077 176.094 -0.046 0.000 1.135 218 V CA -0.595 61.688 62.300 -0.028 0.000 1.022 218 V CB 1.308 33.083 31.823 -0.081 0.000 1.056 218 V HN 1.244 nan 8.190 nan 0.000 0.436 219 S N 0.850 116.512 115.700 -0.062 0.000 2.632 219 S HA 0.346 4.813 4.470 -0.005 0.000 0.271 219 S C 1.309 175.852 174.600 -0.094 0.000 1.260 219 S CA 0.394 58.559 58.200 -0.058 0.000 1.010 219 S CB 1.290 64.463 63.200 -0.044 0.000 0.965 219 S HN 1.458 nan 8.310 nan 0.000 0.534 220 S N 1.046 116.704 115.700 -0.070 0.000 2.383 220 S HA -0.154 4.313 4.470 -0.005 0.000 0.229 220 S C 1.844 176.386 174.600 -0.096 0.000 1.030 220 S CA 1.631 59.786 58.200 -0.076 0.000 1.002 220 S CB -0.784 62.391 63.200 -0.043 0.000 0.829 220 S HN 0.838 nan 8.310 nan 0.000 0.467 221 E N 0.884 121.036 120.200 -0.080 0.000 2.204 221 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 221 E C 2.017 178.547 176.600 -0.117 0.000 0.989 221 E CA 0.780 57.133 56.400 -0.077 0.000 0.824 221 E CB -0.565 29.104 29.700 -0.051 0.000 0.756 221 E HN 0.680 nan 8.360 nan 0.000 0.477 222 Q N 0.696 120.404 119.800 -0.153 0.000 2.020 222 Q HA -0.042 4.295 4.340 -0.005 0.000 0.198 222 Q C 2.433 178.164 176.000 -0.448 0.000 0.974 222 Q CA 1.376 57.042 55.803 -0.227 0.000 0.829 222 Q CB -0.155 28.464 28.738 -0.199 0.000 0.894 222 Q HN 0.167 nan 8.270 nan 0.000 0.433 223 V N 1.082 120.685 119.914 -0.518 0.000 2.626 223 V HA -0.174 3.944 4.120 -0.005 0.000 0.252 223 V C 2.002 177.846 176.094 -0.417 0.000 1.067 223 V CA 1.037 62.892 62.300 -0.742 0.000 1.081 223 V CB -0.263 31.284 31.823 -0.460 0.000 0.686 223 V HN 0.347 nan 8.190 nan 0.000 0.468 224 L N -0.474 120.616 121.223 -0.222 0.000 2.083 224 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 224 L C 2.543 179.368 176.870 -0.074 0.000 1.083 224 L CA 1.865 56.645 54.840 -0.101 0.000 0.752 224 L CB -0.352 41.667 42.059 -0.066 0.000 0.899 224 L HN 0.301 nan 8.230 nan 0.000 0.433 225 K N -1.096 119.249 120.400 -0.093 0.000 2.211 225 K HA -0.137 4.180 4.320 -0.005 0.000 0.203 225 K C 1.827 178.412 176.600 -0.026 0.000 1.050 225 K CA 1.047 57.303 56.287 -0.051 0.000 0.945 225 K CB -0.037 32.428 32.500 -0.059 0.000 0.732 225 K HN 0.080 nan 8.250 nan 0.000 0.451 226 F N 1.082 120.782 119.950 -0.417 0.000 2.163 226 F HA -0.033 4.499 4.527 0.008 0.000 0.297 226 F C 1.879 177.461 175.800 -0.363 0.000 1.094 226 F CA 1.039 58.600 58.000 -0.731 0.000 1.290 226 F CB -0.333 37.838 39.000 -1.382 0.000 1.017 226 F HN -0.103 nan 8.300 nan 0.000 0.483 227 R N 0.136 120.673 120.500 0.061 0.000 2.280 227 R HA -0.065 4.272 4.340 -0.005 0.000 0.207 227 R C 1.678 178.064 176.300 0.144 0.000 1.043 227 R CA 0.577 56.830 56.100 0.254 0.000 1.006 227 R CB -0.196 30.219 30.300 0.192 0.000 0.885 227 R HN 0.260 nan 8.270 nan 0.000 0.467 228 K N 0.028 120.466 120.400 0.064 0.000 2.426 228 K HA 0.039 4.357 4.320 -0.005 0.000 0.193 228 K C 0.178 176.786 176.600 0.014 0.000 1.028 228 K CA 0.049 56.352 56.287 0.025 0.000 1.047 228 K CB 0.206 32.700 32.500 -0.011 0.000 0.821 228 K HN -0.052 nan 8.250 nan 0.000 0.513 229 L N 1.421 122.665 121.223 0.034 0.000 2.472 229 L HA 0.048 4.385 4.340 -0.005 0.000 0.260 229 L C 0.072 176.931 176.870 -0.019 0.000 1.209 229 L CA 0.535 55.384 54.840 0.015 0.000 0.817 229 L CB 0.278 42.394 42.059 0.094 0.000 1.106 229 L HN 0.077 nan 8.230 nan 0.000 0.479 230 N N 0.687 119.367 118.700 -0.033 0.000 2.284 230 N HA 0.243 4.980 4.740 -0.005 0.000 0.300 230 N C 0.026 175.534 175.510 -0.004 0.000 1.047 230 N CA -0.566 52.468 53.050 -0.026 0.000 0.821 230 N CB 1.493 39.991 38.487 0.017 0.000 1.337 230 N HN 0.340 nan 8.380 nan 0.000 0.482 231 F N 0.840 120.826 119.950 0.060 0.000 2.187 231 F HA -0.040 4.461 4.527 -0.043 0.000 0.295 231 F C 1.776 177.582 175.800 0.010 0.000 1.091 231 F CA 0.281 58.304 58.000 0.038 0.000 1.308 231 F CB -0.267 38.759 39.000 0.043 0.000 1.030 231 F HN 0.494 nan 8.300 nan 0.000 0.487 232 N N 1.007 119.843 118.700 0.228 0.000 2.267 232 N HA 0.075 4.812 4.740 -0.005 0.000 0.226 232 N C 0.393 175.945 175.510 0.069 0.000 1.314 232 N CA 0.603 53.723 53.050 0.116 0.000 0.887 232 N CB 0.455 38.997 38.487 0.092 0.000 1.120 232 N HN 0.149 nan 8.380 nan 0.000 0.440 233 G N -0.942 107.882 108.800 0.040 0.000 2.488 233 G HA2 0.157 4.114 3.960 -0.005 0.000 0.318 233 G HA3 0.157 4.114 3.960 -0.005 0.000 0.318 233 G C -0.611 174.298 174.900 0.016 0.000 1.188 233 G CA -0.642 44.470 45.100 0.020 0.000 0.944 233 G HN 0.739 nan 8.290 nan 0.000 0.495 234 E N -0.394 119.810 120.200 0.006 0.000 2.417 234 E HA 0.343 4.690 4.350 -0.005 0.000 0.261 234 E C 1.137 177.739 176.600 0.004 0.000 1.000 234 E CA 0.913 57.315 56.400 0.003 0.000 0.919 234 E CB 0.005 29.702 29.700 -0.004 0.000 0.955 234 E HN 1.086 nan 8.360 nan 0.000 0.455 235 G N 3.736 112.540 108.800 0.006 0.000 2.132 235 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.228 235 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.228 235 G C -0.225 174.680 174.900 0.009 0.000 1.000 235 G CA 0.309 45.413 45.100 0.006 0.000 0.693 235 G HN 0.585 nan 8.290 nan 0.000 0.515 236 E N -0.190 120.019 120.200 0.015 0.000 2.339 236 E HA 0.526 4.873 4.350 -0.005 0.000 0.262 236 E C -2.629 173.986 176.600 0.025 0.000 0.934 236 E CA -2.391 54.019 56.400 0.018 0.000 0.802 236 E CB 1.362 31.074 29.700 0.020 0.000 1.275 236 E HN 0.059 nan 8.360 nan 0.000 0.427 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C -0.893 176.435 177.300 0.047 0.000 1.183 237 P CA 0.405 63.524 63.100 0.033 0.000 0.763 237 P CB 0.350 32.068 31.700 0.031 0.000 0.807 238 E N 2.376 122.605 120.200 0.048 0.000 2.217 238 E HA 0.043 4.390 4.350 -0.005 0.000 0.279 238 E C -0.422 176.228 176.600 0.083 0.000 1.068 238 E CA -0.225 56.210 56.400 0.059 0.000 0.882 238 E CB 0.278 30.005 29.700 0.046 0.000 1.039 238 E HN 0.334 nan 8.360 nan 0.000 0.418 239 E N 5.938 126.209 120.200 0.119 0.000 2.186 239 E HA 0.179 4.526 4.350 -0.005 0.000 0.255 239 E C -0.709 175.996 176.600 0.175 0.000 0.881 239 E CA -0.614 55.896 56.400 0.183 0.000 0.752 239 E CB 0.734 30.586 29.700 0.253 0.000 1.176 239 E HN 0.581 nan 8.360 nan 0.000 0.421 240 L N 4.697 125.993 121.223 0.121 0.000 2.499 240 L HA 0.101 4.438 4.340 -0.005 0.000 0.273 240 L C 0.842 177.627 176.870 -0.142 0.000 1.195 240 L CA 0.404 55.264 54.840 0.034 0.000 0.882 240 L CB 0.399 42.504 42.059 0.077 0.000 1.133 240 L HN 0.618 nan 8.230 nan 0.000 0.483 241 M N 6.427 125.786 119.600 -0.403 0.000 2.557 241 M HA 0.305 4.782 4.480 -0.005 0.000 0.328 241 M C -0.705 175.426 176.300 -0.281 0.000 1.423 241 M CA -0.297 54.412 55.300 -0.984 0.000 1.418 241 M CB -0.076 32.102 32.600 -0.703 0.000 1.381 241 M HN 0.457 nan 8.290 nan 0.000 0.467 242 V N 1.018 120.784 119.914 -0.246 0.000 3.049 242 V HA 0.555 4.672 4.120 -0.005 0.000 0.309 242 V C -0.467 175.612 176.094 -0.025 0.000 1.148 242 V CA -0.918 61.370 62.300 -0.021 0.000 0.990 242 V CB 1.964 33.892 31.823 0.176 0.000 1.039 242 V HN 0.732 nan 8.190 nan 0.000 0.430 243 D N 2.677 123.097 120.400 0.034 0.000 2.697 243 D HA -0.155 4.482 4.640 -0.005 0.000 0.238 243 D C 0.256 176.343 176.300 -0.356 0.000 1.152 243 D CA 1.397 55.437 54.000 0.067 0.000 0.666 243 D CB -0.810 40.029 40.800 0.065 0.000 1.037 243 D HN 1.075 nan 8.370 nan 0.000 0.423 244 N N 0.134 118.587 118.700 -0.411 0.000 2.575 244 N HA 0.054 4.791 4.740 -0.005 0.000 0.275 244 N C 0.055 175.243 175.510 -0.537 0.000 1.202 244 N CA -0.624 51.831 53.050 -0.992 0.000 0.945 244 N CB -0.298 37.837 38.487 -0.587 0.000 1.247 244 N HN 0.465 nan 8.380 nan 0.000 0.510 245 W N -0.439 120.696 121.300 -0.274 0.000 2.719 245 W HA 0.596 5.253 4.660 -0.006 0.000 0.352 245 W C -0.625 176.057 176.519 0.270 0.000 1.085 245 W CA -1.087 56.317 57.345 0.097 0.000 1.187 245 W CB 0.795 30.307 29.460 0.086 0.000 1.417 245 W HN -0.177 nan 8.180 nan 0.000 0.557 246 R N 2.564 123.353 120.500 0.482 0.000 2.514 246 R HA 0.449 4.787 4.340 -0.005 0.000 0.301 246 R C -2.413 174.081 176.300 0.323 0.000 0.962 246 R CA -1.745 54.519 56.100 0.274 0.000 0.882 246 R CB 1.848 32.310 30.300 0.270 0.000 1.143 246 R HN 0.091 nan 8.270 nan 0.000 0.452 247 P HA 0.043 nan 4.420 nan 0.000 0.269 247 P C -0.948 176.399 177.300 0.078 0.000 1.215 247 P CA -0.180 63.050 63.100 0.217 0.000 0.780 247 P CB 0.675 32.437 31.700 0.102 0.000 0.898 248 A N 2.750 125.599 122.820 0.047 0.000 2.498 248 A HA 0.186 4.504 4.320 -0.005 0.000 0.239 248 A C 0.318 177.879 177.584 -0.039 0.000 1.068 248 A CA 0.130 52.147 52.037 -0.034 0.000 0.766 248 A CB -0.277 18.696 19.000 -0.045 0.000 1.003 248 A HN 0.458 nan 8.150 nan 0.000 0.497 249 Q N 0.522 120.286 119.800 -0.059 0.000 2.306 249 Q HA 0.498 4.835 4.340 -0.005 0.000 0.269 249 Q C -2.574 173.394 176.000 -0.054 0.000 1.053 249 Q CA -2.054 53.721 55.803 -0.046 0.000 0.879 249 Q CB 0.119 28.841 28.738 -0.026 0.000 1.344 249 Q HN 0.493 nan 8.270 nan 0.000 0.464 250 P HA 0.015 nan 4.420 nan 0.000 0.267 250 P C 0.447 177.727 177.300 -0.035 0.000 1.205 250 P CA -0.211 62.867 63.100 -0.037 0.000 0.765 250 P CB 0.502 32.186 31.700 -0.026 0.000 0.828 251 L N 3.771 124.965 121.223 -0.050 0.000 2.072 251 L HA -0.014 4.323 4.340 -0.005 0.000 0.205 251 L C 0.510 177.376 176.870 -0.007 0.000 1.079 251 L CA 1.353 56.162 54.840 -0.051 0.000 0.752 251 L CB -1.135 40.878 42.059 -0.078 0.000 0.906 251 L HN 0.412 nan 8.230 nan 0.000 0.436 252 K N 1.434 121.829 120.400 -0.008 0.000 3.653 252 K HA -0.313 4.004 4.320 -0.005 0.000 0.275 252 K C 0.705 177.314 176.600 0.015 0.000 0.962 252 K CA 0.672 56.962 56.287 0.004 0.000 0.773 252 K CB -1.796 30.711 32.500 0.011 0.000 1.463 252 K HN 0.884 nan 8.250 nan 0.000 0.450 253 N N -2.323 116.384 118.700 0.011 0.000 2.179 253 N HA -0.257 4.480 4.740 -0.005 0.000 0.201 253 N C -0.328 175.199 175.510 0.028 0.000 1.479 253 N CA 0.797 53.858 53.050 0.019 0.000 3.393 253 N CB -0.844 37.656 38.487 0.022 0.000 0.810 253 N HN 0.354 nan 8.380 nan 0.000 0.431 254 R N 2.216 122.741 120.500 0.042 0.000 2.705 254 R HA -0.036 4.301 4.340 -0.005 0.000 0.264 254 R C 0.188 176.520 176.300 0.052 0.000 0.988 254 R CA 1.090 57.231 56.100 0.068 0.000 1.103 254 R CB 0.101 30.466 30.300 0.108 0.000 0.950 254 R HN 0.496 nan 8.270 nan 0.000 0.427 255 Q N 2.420 122.266 119.800 0.077 0.000 2.353 255 Q HA 0.383 4.720 4.340 -0.005 0.000 0.268 255 Q C -1.140 174.924 176.000 0.107 0.000 1.045 255 Q CA -0.657 55.184 55.803 0.064 0.000 0.811 255 Q CB 1.392 30.162 28.738 0.054 0.000 1.305 255 Q HN 0.515 nan 8.270 nan 0.000 0.447 256 I N 3.629 124.248 120.570 0.081 0.000 2.312 256 I HA 0.360 4.527 4.170 -0.005 0.000 0.290 256 I C -0.410 175.791 176.117 0.139 0.000 1.008 256 I CA -0.634 60.744 61.300 0.130 0.000 1.226 256 I CB 1.330 39.347 38.000 0.028 0.000 1.371 256 I HN 0.407 nan 8.210 nan 0.000 0.468 257 K N 4.745 125.254 120.400 0.183 0.000 2.123 257 K HA 0.773 5.090 4.320 -0.005 0.000 0.259 257 K C -0.477 176.207 176.600 0.140 0.000 0.960 257 K CA -0.598 55.757 56.287 0.114 0.000 0.872 257 K CB 2.124 34.665 32.500 0.069 0.000 1.079 257 K HN 0.693 nan 8.250 nan 0.000 0.440 258 A N 0.811 123.616 122.820 -0.025 0.000 2.330 258 A HA 0.267 4.585 4.320 -0.005 0.000 0.327 258 A C 0.665 178.044 177.584 -0.342 0.000 1.155 258 A CA -0.612 51.261 52.037 -0.273 0.000 0.803 258 A CB 0.988 19.679 19.000 -0.515 0.000 1.208 258 A HN 0.783 nan 8.150 nan 0.000 0.477 259 S N 1.339 116.768 115.700 -0.452 0.000 2.558 259 S HA 0.280 4.747 4.470 -0.005 0.000 0.217 259 S C 0.286 174.925 174.600 0.065 0.000 0.975 259 S CA 0.403 58.377 58.200 -0.377 0.000 0.912 259 S CB -0.719 61.912 63.200 -0.948 0.000 0.776 259 S HN 1.049 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.930 119.950 -0.034 0.000 2.286 260 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 260 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 260 F CB 0.000 38.899 39.000 -0.169 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574