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 3ebj_1_D DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSXXXXXXXX XXXXXXXXXX XXXXXXXRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.880 176.870 0.016 0.000 1.165 -2 L CA 0.000 54.845 54.840 0.009 0.000 0.813 -2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 -1 G N 1.641 110.455 108.800 0.022 0.000 2.528 -1 G HA2 0.544 4.503 3.960 -0.002 0.000 0.289 -1 G HA3 0.544 4.503 3.960 -0.002 0.000 0.289 -1 G C -0.179 174.743 174.900 0.038 0.000 1.192 -1 G CA 0.060 45.183 45.100 0.039 0.000 0.921 -1 G HN 0.664 nan 8.290 nan 0.000 0.512 0 S N 0.204 115.940 115.700 0.059 0.000 2.565 0 S HA 0.318 4.787 4.470 -0.002 0.000 0.290 0 S C 1.344 175.999 174.600 0.092 0.000 1.150 0 S CA -0.518 57.719 58.200 0.061 0.000 1.058 0 S CB 1.709 64.949 63.200 0.066 0.000 1.032 0 S HN 0.486 nan 8.310 nan 0.000 0.510 1 M N 1.717 121.358 119.600 0.069 0.000 2.108 1 M HA -0.147 4.331 4.480 -0.002 0.000 0.257 1 M C 1.953 178.359 176.300 0.176 0.000 1.071 1 M CA 2.151 57.502 55.300 0.084 0.000 1.093 1 M CB -1.176 31.451 32.600 0.045 0.000 1.345 1 M HN 1.009 nan 8.290 nan 0.000 0.403 2 E N -0.076 120.236 120.200 0.187 0.000 2.049 2 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 2 E C 0.903 177.642 176.600 0.231 0.000 1.007 2 E CA 1.949 58.510 56.400 0.269 0.000 0.809 2 E CB -0.381 29.453 29.700 0.223 0.000 0.749 2 E HN 0.801 nan 8.360 nan 0.000 0.450 3 D N -0.810 119.693 120.400 0.171 0.000 2.324 3 D HA -0.062 4.577 4.640 -0.002 0.000 0.235 3 D C 1.353 177.722 176.300 0.116 0.000 1.095 3 D CA -0.027 54.050 54.000 0.129 0.000 0.871 3 D CB -0.181 40.677 40.800 0.097 0.000 0.906 3 D HN 0.266 nan 8.370 nan 0.000 0.522 4 F N 0.818 120.774 119.950 0.009 0.000 2.164 4 F HA 0.039 4.565 4.527 -0.000 0.000 0.287 4 F C 1.928 177.723 175.800 -0.008 0.000 1.086 4 F CA 0.610 58.598 58.000 -0.020 0.000 1.249 4 F CB -0.401 38.570 39.000 -0.047 0.000 1.059 4 F HN -0.097 nan 8.300 nan 0.000 0.490 5 V N 1.817 121.687 119.914 -0.074 0.000 2.380 5 V HA -0.329 3.790 4.120 -0.002 0.000 0.251 5 V C 2.550 178.580 176.094 -0.106 0.000 1.063 5 V CA 2.350 64.565 62.300 -0.141 0.000 1.055 5 V CB -0.813 30.697 31.823 -0.522 0.000 0.657 5 V HN 0.330 nan 8.190 nan 0.000 0.455 6 R N 0.264 120.728 120.500 -0.060 0.000 2.092 6 R HA -0.127 4.212 4.340 -0.002 0.000 0.231 6 R C 2.167 178.451 176.300 -0.028 0.000 1.119 6 R CA 1.470 57.585 56.100 0.024 0.000 0.970 6 R CB -0.218 30.142 30.300 0.100 0.000 0.864 6 R HN 0.666 nan 8.270 nan 0.000 0.440 7 Q N -0.454 119.280 119.800 -0.110 0.000 2.319 7 Q HA 0.025 4.364 4.340 -0.002 0.000 0.209 7 Q C 1.856 177.697 176.000 -0.265 0.000 0.884 7 Q CA 0.393 56.113 55.803 -0.138 0.000 0.938 7 Q CB 0.029 28.705 28.738 -0.104 0.000 1.098 7 Q HN 0.276 nan 8.270 nan 0.000 0.517 8 C N 0.311 119.338 119.300 -0.455 0.000 2.504 8 C HA 0.293 4.752 4.460 -0.002 0.000 0.279 8 C C 0.383 174.948 174.990 -0.708 0.000 1.358 8 C CA -0.102 58.461 59.018 -0.759 0.000 1.747 8 C CB -0.467 26.378 27.740 -1.491 0.000 2.037 8 C HN 0.273 nan 8.230 nan 0.000 0.503 9 F N 1.416 121.211 119.950 -0.257 0.000 2.538 9 F HA 0.370 4.895 4.527 -0.003 0.000 0.325 9 F C 0.133 175.870 175.800 -0.104 0.000 1.066 9 F CA -0.879 57.030 58.000 -0.153 0.000 0.946 9 F CB 0.381 39.301 39.000 -0.133 0.000 1.199 9 F HN 0.013 nan 8.300 nan 0.000 0.473 10 N N 2.490 121.258 118.700 0.114 0.000 2.407 10 N HA 0.064 4.803 4.740 -0.002 0.000 0.250 10 N C -2.001 173.538 175.510 0.048 0.000 1.236 10 N CA -0.776 52.299 53.050 0.042 0.000 0.879 10 N CB 0.774 39.270 38.487 0.015 0.000 1.088 10 N HN 0.202 nan 8.380 nan 0.000 0.450 11 P HA -0.259 nan 4.420 nan 0.000 0.218 11 P C 1.185 178.497 177.300 0.020 0.000 1.152 11 P CA 1.890 65.006 63.100 0.026 0.000 0.857 11 P CB 0.048 31.755 31.700 0.011 0.000 0.787 12 M N -2.332 117.262 119.600 -0.010 0.000 2.229 12 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 12 M C 1.921 178.205 176.300 -0.028 0.000 1.063 12 M CA 1.435 56.712 55.300 -0.039 0.000 1.114 12 M CB -0.828 31.710 32.600 -0.104 0.000 1.387 12 M HN -0.049 nan 8.290 nan 0.000 0.420 13 I N 0.134 120.701 120.570 -0.004 0.000 2.163 13 I HA -0.170 3.999 4.170 -0.002 0.000 0.240 13 I C 2.499 178.646 176.117 0.050 0.000 1.081 13 I CA 1.240 62.565 61.300 0.042 0.000 1.353 13 I CB -0.974 37.072 38.000 0.077 0.000 1.054 13 I HN 0.089 nan 8.210 nan 0.000 0.407 14 V N 0.780 120.726 119.914 0.054 0.000 2.469 14 V HA -0.227 3.891 4.120 -0.002 0.000 0.251 14 V C 2.533 178.718 176.094 0.152 0.000 1.064 14 V CA 1.420 63.791 62.300 0.120 0.000 1.066 14 V CB -0.650 31.258 31.823 0.141 0.000 0.667 14 V HN 0.386 nan 8.190 nan 0.000 0.461 15 E N 0.347 120.602 120.200 0.092 0.000 2.021 15 E HA -0.223 4.125 4.350 -0.002 0.000 0.200 15 E C 2.239 178.891 176.600 0.086 0.000 1.015 15 E CA 1.655 58.098 56.400 0.072 0.000 0.824 15 E CB -0.367 29.357 29.700 0.040 0.000 0.762 15 E HN 0.525 nan 8.360 nan 0.000 0.454 16 L N 0.342 121.621 121.223 0.093 0.000 2.083 16 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 16 L C 2.577 179.528 176.870 0.135 0.000 1.083 16 L CA 1.076 55.988 54.840 0.119 0.000 0.752 16 L CB -0.482 41.676 42.059 0.166 0.000 0.899 16 L HN 0.087 nan 8.230 nan 0.000 0.433 17 A N -0.152 122.760 122.820 0.154 0.000 1.930 17 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 17 A C 2.172 179.863 177.584 0.178 0.000 1.175 17 A CA 1.479 53.635 52.037 0.197 0.000 0.627 17 A CB -0.332 18.825 19.000 0.262 0.000 0.815 17 A HN 0.452 nan 8.150 nan 0.000 0.443 18 E N -0.137 120.145 120.200 0.136 0.000 2.047 18 E HA -0.185 4.163 4.350 -0.002 0.000 0.191 18 E C 2.054 178.670 176.600 0.026 0.000 0.987 18 E CA 1.426 57.833 56.400 0.012 0.000 0.799 18 E CB -0.147 29.555 29.700 0.004 0.000 0.752 18 E HN 0.584 nan 8.360 nan 0.000 0.449 19 K N 0.640 121.075 120.400 0.057 0.000 2.057 19 K HA -0.096 4.222 4.320 -0.002 0.000 0.207 19 K C 2.148 178.800 176.600 0.086 0.000 1.049 19 K CA 1.071 57.393 56.287 0.059 0.000 0.931 19 K CB -0.127 32.410 32.500 0.062 0.000 0.714 19 K HN 0.050 nan 8.250 nan 0.000 0.440 20 A N 1.297 124.187 122.820 0.116 0.000 1.883 20 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 20 A C 2.159 179.861 177.584 0.197 0.000 1.186 20 A CA 1.681 53.816 52.037 0.163 0.000 0.624 20 A CB -0.482 18.607 19.000 0.149 0.000 0.822 20 A HN 0.176 nan 8.150 nan 0.000 0.444 21 M N -0.783 118.895 119.600 0.129 0.000 2.077 21 M HA -0.133 4.346 4.480 -0.002 0.000 0.261 21 M C 2.060 178.418 176.300 0.097 0.000 1.070 21 M CA 1.653 57.016 55.300 0.105 0.000 1.125 21 M CB -0.436 32.175 32.600 0.020 0.000 1.339 21 M HN 0.286 nan 8.290 nan 0.000 0.409 22 K N 0.175 120.602 120.400 0.045 0.000 2.280 22 K HA -0.172 4.146 4.320 -0.002 0.000 0.202 22 K C 1.617 178.230 176.600 0.022 0.000 1.047 22 K CA 0.922 57.221 56.287 0.021 0.000 0.942 22 K CB -0.193 32.306 32.500 -0.001 0.000 0.739 22 K HN 0.421 nan 8.250 nan 0.000 0.457 23 E N -0.478 119.747 120.200 0.043 0.000 2.482 23 E HA -0.107 4.241 4.350 -0.002 0.000 0.196 23 E C 0.032 176.492 176.600 -0.233 0.000 1.047 23 E CA 0.552 56.915 56.400 -0.061 0.000 0.869 23 E CB 0.319 30.008 29.700 -0.019 0.000 0.836 23 E HN 0.307 nan 8.360 nan 0.000 0.520 24 Y N -1.456 118.856 120.300 0.020 0.000 2.738 24 Y HA 0.267 4.816 4.550 -0.003 0.000 0.249 24 Y C 0.997 176.904 175.900 0.013 0.000 1.157 24 Y CA 0.194 58.307 58.100 0.022 0.000 1.189 24 Y CB 1.561 40.038 38.460 0.028 0.000 1.262 24 Y HN 0.100 nan 8.280 nan 0.000 0.554 25 G N 0.617 109.471 108.800 0.089 0.000 2.166 25 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.260 25 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.260 25 G C 0.090 175.024 174.900 0.057 0.000 0.986 25 G CA 0.350 45.484 45.100 0.056 0.000 0.683 25 G HN 0.411 nan 8.290 nan 0.000 0.527 26 E N 0.159 120.404 120.200 0.076 0.000 2.313 26 E HA 0.478 4.826 4.350 -0.002 0.000 0.272 26 E C -0.606 175.994 176.600 -0.001 0.000 1.038 26 E CA -0.514 55.913 56.400 0.045 0.000 0.863 26 E CB 0.881 30.618 29.700 0.062 0.000 1.060 26 E HN 0.154 nan 8.360 nan 0.000 0.402 27 D N 2.827 123.215 120.400 -0.020 0.000 2.381 27 D HA 0.219 4.858 4.640 -0.002 0.000 0.235 27 D C -2.065 174.166 176.300 -0.114 0.000 1.068 27 D CA -2.522 51.441 54.000 -0.062 0.000 0.832 27 D CB 1.673 42.451 40.800 -0.036 0.000 1.101 27 D HN 0.054 nan 8.370 nan 0.000 0.515 28 P HA -0.186 nan 4.420 nan 0.000 0.216 28 P C 1.008 178.191 177.300 -0.197 0.000 1.153 28 P CA 1.435 64.233 63.100 -0.503 0.000 0.858 28 P CB 0.331 31.505 31.700 -0.877 0.000 0.789 29 K N -1.012 119.321 120.400 -0.111 0.000 2.211 29 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 29 K C 2.074 178.685 176.600 0.018 0.000 1.050 29 K CA 1.181 57.459 56.287 -0.014 0.000 0.945 29 K CB -0.752 31.738 32.500 -0.016 0.000 0.732 29 K HN 0.314 nan 8.250 nan 0.000 0.451 30 I N 0.606 121.179 120.570 0.004 0.000 2.685 30 I HA -0.071 4.098 4.170 -0.002 0.000 0.251 30 I C 0.299 176.441 176.117 0.041 0.000 1.102 30 I CA 0.376 61.689 61.300 0.021 0.000 1.442 30 I CB 0.140 38.146 38.000 0.010 0.000 1.194 30 I HN -0.004 nan 8.210 nan 0.000 0.448 31 E N 1.411 121.637 120.200 0.043 0.000 2.201 31 E HA 0.044 4.393 4.350 -0.002 0.000 0.272 31 E C 1.056 177.739 176.600 0.139 0.000 1.228 31 E CA -0.069 56.375 56.400 0.073 0.000 1.305 31 E CB 0.261 29.996 29.700 0.058 0.000 1.381 31 E HN 0.373 nan 8.360 nan 0.000 0.475 32 T N -1.218 113.433 114.554 0.162 0.000 2.951 32 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 32 T C 1.481 176.337 174.700 0.259 0.000 1.073 32 T CA 0.641 62.895 62.100 0.256 0.000 1.134 32 T CB 0.081 69.067 68.868 0.197 0.000 0.884 32 T HN 0.125 nan 8.240 nan 0.000 0.479 33 N N 2.498 121.331 118.700 0.222 0.000 2.106 33 N HA -0.059 4.680 4.740 -0.002 0.000 0.188 33 N C 1.908 177.633 175.510 0.359 0.000 1.029 33 N CA 1.782 55.022 53.050 0.315 0.000 0.848 33 N CB -0.232 38.392 38.487 0.228 0.000 1.007 33 N HN 0.776 nan 8.380 nan 0.000 0.423 34 K N 0.022 120.567 120.400 0.242 0.000 2.288 34 K HA -0.037 4.281 4.320 -0.002 0.000 0.201 34 K C 1.993 178.757 176.600 0.272 0.000 1.048 34 K CA 0.616 57.032 56.287 0.215 0.000 0.956 34 K CB -0.582 31.995 32.500 0.128 0.000 0.746 34 K HN 0.160 nan 8.250 nan 0.000 0.461 35 F N 1.657 121.661 119.950 0.090 0.000 2.216 35 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 35 F C 2.189 178.006 175.800 0.028 0.000 1.085 35 F CA 0.761 58.791 58.000 0.050 0.000 1.326 35 F CB 0.097 39.126 39.000 0.047 0.000 1.027 35 F HN 0.180 nan 8.300 nan 0.000 0.497 36 A N 0.271 123.129 122.820 0.063 0.000 1.898 36 A HA 0.042 4.360 4.320 -0.002 0.000 0.214 36 A C 2.235 179.887 177.584 0.112 0.000 1.183 36 A CA 1.087 53.075 52.037 -0.082 0.000 0.622 36 A CB -1.180 17.690 19.000 -0.217 0.000 0.824 36 A HN 0.428 nan 8.150 nan 0.000 0.444 37 A N -0.219 122.803 122.820 0.336 0.000 2.015 37 A HA 0.037 4.355 4.320 -0.002 0.000 0.219 37 A C 2.005 179.712 177.584 0.204 0.000 1.163 37 A CA 1.295 53.552 52.037 0.367 0.000 0.646 37 A CB -0.522 18.655 19.000 0.295 0.000 0.806 37 A HN 0.501 nan 8.150 nan 0.000 0.448 38 I N -1.198 119.452 120.570 0.134 0.000 2.333 38 I HA -0.218 3.951 4.170 -0.002 0.000 0.246 38 I C 2.366 178.484 176.117 0.002 0.000 1.106 38 I CA 0.624 61.994 61.300 0.118 0.000 1.411 38 I CB -0.457 37.629 38.000 0.144 0.000 1.082 38 I HN 0.333 nan 8.210 nan 0.000 0.420 39 C N 0.582 119.750 119.300 -0.219 0.000 2.436 39 C HA -0.166 4.292 4.460 -0.002 0.000 0.277 39 C C 3.053 177.801 174.990 -0.404 0.000 1.241 39 C CA 1.580 60.262 59.018 -0.559 0.000 1.721 39 C CB -1.093 25.773 27.740 -1.455 0.000 2.043 39 C HN 0.495 nan 8.230 nan 0.000 0.472 40 T N -0.939 113.475 114.554 -0.234 0.000 2.684 40 T HA -0.253 4.096 4.350 -0.002 0.000 0.267 40 T C 1.755 176.517 174.700 0.104 0.000 1.036 40 T CA 1.857 64.047 62.100 0.150 0.000 1.148 40 T CB -0.630 68.438 68.868 0.333 0.000 0.863 40 T HN 0.702 nan 8.240 nan 0.000 0.436 41 H N 0.548 119.620 119.070 0.003 0.000 2.387 41 H HA 0.030 4.585 4.556 -0.002 0.000 0.299 41 H C 2.294 177.566 175.328 -0.094 0.000 1.090 41 H CA 1.042 57.072 56.048 -0.030 0.000 1.332 41 H CB -0.194 29.565 29.762 -0.005 0.000 1.386 41 H HN 0.279 nan 8.280 nan 0.000 0.516 42 L N 0.624 121.729 121.223 -0.196 0.000 2.005 42 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 42 L C 2.799 179.532 176.870 -0.230 0.000 1.072 42 L CA 1.317 55.966 54.840 -0.318 0.000 0.744 42 L CB -0.470 41.622 42.059 0.056 0.000 0.895 42 L HN 0.349 nan 8.230 nan 0.000 0.433 43 E N -0.150 120.112 120.200 0.103 0.000 2.097 43 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 43 E C 2.204 178.844 176.600 0.065 0.000 1.000 43 E CA 1.769 58.315 56.400 0.242 0.000 0.804 43 E CB 0.030 29.883 29.700 0.254 0.000 0.740 43 E HN 0.273 nan 8.360 nan 0.000 0.454 44 V N 0.266 120.132 119.914 -0.079 0.000 2.407 44 V HA -0.305 3.813 4.120 -0.002 0.000 0.248 44 V C 2.443 178.426 176.094 -0.185 0.000 1.055 44 V CA 1.486 63.689 62.300 -0.162 0.000 1.049 44 V CB -0.400 31.308 31.823 -0.192 0.000 0.662 44 V HN 0.478 nan 8.190 nan 0.000 0.455 45 C N -0.380 118.701 119.300 -0.365 0.000 2.446 45 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 45 C C 2.482 177.282 174.990 -0.316 0.000 1.275 45 C CA 0.624 59.375 59.018 -0.445 0.000 1.727 45 C CB -1.246 26.052 27.740 -0.737 0.000 2.010 45 C HN 0.550 nan 8.230 nan 0.000 0.486 46 F N 0.601 120.507 119.950 -0.073 0.000 2.234 46 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 46 F C 2.385 178.169 175.800 -0.027 0.000 1.087 46 F CA 1.142 59.122 58.000 -0.033 0.000 1.340 46 F CB -0.851 38.136 39.000 -0.022 0.000 1.031 46 F HN 0.180 nan 8.300 nan 0.000 0.500 47 M N -2.200 117.462 119.600 0.102 0.000 2.334 47 M HA -0.148 4.331 4.480 -0.002 0.000 0.266 47 M C 1.974 178.256 176.300 -0.029 0.000 1.082 47 M CA 1.088 56.403 55.300 0.024 0.000 1.141 47 M CB -0.512 32.065 32.600 -0.038 0.000 1.380 47 M HN 0.092 nan 8.290 nan 0.000 0.440 48 Y N 1.315 121.500 120.300 -0.192 0.000 2.352 48 Y HA -0.093 4.456 4.550 -0.003 0.000 0.292 48 Y C 1.644 177.274 175.900 -0.451 0.000 1.136 48 Y CA 0.694 58.625 58.100 -0.281 0.000 1.227 48 Y CB 0.092 38.374 38.460 -0.296 0.000 0.991 48 Y HN 0.176 nan 8.280 nan 0.000 0.545 76 F N 0.995 121.080 119.950 0.225 0.000 2.575 76 F HA 0.581 5.106 4.527 -0.003 0.000 0.330 76 F C -0.293 175.654 175.800 0.245 0.000 1.056 76 F CA -0.926 57.182 58.000 0.180 0.000 0.964 76 F CB 1.839 40.926 39.000 0.145 0.000 1.258 76 F HN -0.149 nan 8.300 nan 0.000 0.484 77 E N 1.399 121.841 120.200 0.404 0.000 2.224 77 E HA 0.507 4.855 4.350 -0.002 0.000 0.265 77 E C -1.365 175.388 176.600 0.255 0.000 0.878 77 E CA -0.312 56.287 56.400 0.331 0.000 0.759 77 E CB 1.209 31.099 29.700 0.317 0.000 1.164 77 E HN 0.474 nan 8.360 nan 0.000 0.414 78 I N 6.477 127.171 120.570 0.208 0.000 2.342 78 I HA 0.232 4.401 4.170 -0.002 0.000 0.291 78 I C 0.746 176.923 176.117 0.099 0.000 1.010 78 I CA -0.094 61.282 61.300 0.126 0.000 1.308 78 I CB 0.909 39.001 38.000 0.153 0.000 1.400 78 I HN 0.697 nan 8.210 nan 0.000 0.488 79 I N 3.114 123.708 120.570 0.040 0.000 3.445 79 I HA 0.036 4.205 4.170 -0.002 0.000 0.288 79 I C 0.983 177.079 176.117 -0.034 0.000 1.198 79 I CA 0.156 61.461 61.300 0.009 0.000 1.417 79 I CB 0.211 38.201 38.000 -0.016 0.000 1.205 79 I HN 0.535 nan 8.210 nan 0.000 0.448 80 E N 1.216 121.367 120.200 -0.083 0.000 2.384 80 E HA 0.288 4.637 4.350 -0.002 0.000 0.266 80 E C 0.831 177.393 176.600 -0.063 0.000 1.012 80 E CA 1.012 57.349 56.400 -0.105 0.000 0.901 80 E CB 0.635 30.202 29.700 -0.222 0.000 0.967 80 E HN 0.393 nan 8.360 nan 0.000 0.435 81 G N 4.322 113.136 108.800 0.023 0.000 2.259 81 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 81 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 81 G C 0.316 175.290 174.900 0.123 0.000 1.001 81 G CA 0.119 45.295 45.100 0.128 0.000 0.627 81 G HN 0.547 nan 8.290 nan 0.000 0.501 82 R N 0.805 121.357 120.500 0.086 0.000 2.546 82 R HA 0.492 4.830 4.340 -0.002 0.000 0.266 82 R C -0.407 175.934 176.300 0.068 0.000 1.086 82 R CA -0.675 55.471 56.100 0.077 0.000 1.160 82 R CB 0.492 30.829 30.300 0.063 0.000 1.138 82 R HN 0.181 nan 8.270 nan 0.000 0.567 83 D N 1.008 121.449 120.400 0.068 0.000 2.357 83 D HA 0.021 4.660 4.640 -0.002 0.000 0.242 83 D C 1.250 177.598 176.300 0.080 0.000 1.153 83 D CA -0.043 53.999 54.000 0.070 0.000 0.918 83 D CB 0.823 41.660 40.800 0.062 0.000 1.181 83 D HN 0.356 nan 8.370 nan 0.000 0.435 84 R N 0.948 121.508 120.500 0.101 0.000 2.113 84 R HA -0.135 4.203 4.340 -0.002 0.000 0.244 84 R C 1.915 178.358 176.300 0.238 0.000 1.142 84 R CA 1.396 57.598 56.100 0.171 0.000 0.953 84 R CB -1.310 29.100 30.300 0.184 0.000 0.860 84 R HN 0.452 nan 8.270 nan 0.000 0.438 85 T N 1.503 116.156 114.554 0.166 0.000 2.737 85 T HA -0.111 4.238 4.350 -0.002 0.000 0.265 85 T C 1.869 176.661 174.700 0.152 0.000 1.038 85 T CA 1.473 63.670 62.100 0.161 0.000 1.144 85 T CB -0.162 68.761 68.868 0.093 0.000 0.866 85 T HN 0.056 nan 8.240 nan 0.000 0.434 86 M N 1.634 121.299 119.600 0.109 0.000 2.099 86 M HA 0.159 4.638 4.480 -0.002 0.000 0.262 86 M C 2.400 178.755 176.300 0.091 0.000 1.067 86 M CA 1.324 56.680 55.300 0.093 0.000 1.124 86 M CB -0.813 31.832 32.600 0.075 0.000 1.353 86 M HN 0.228 nan 8.290 nan 0.000 0.410 87 A N -1.150 121.705 122.820 0.058 0.000 1.908 87 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 87 A C 2.067 179.618 177.584 -0.055 0.000 1.181 87 A CA 1.941 53.959 52.037 -0.032 0.000 0.627 87 A CB -1.555 17.371 19.000 -0.123 0.000 0.818 87 A HN 0.773 nan 8.150 nan 0.000 0.445 88 W N 0.050 121.364 121.300 0.024 0.000 2.418 88 W HA -0.070 4.589 4.660 -0.002 0.000 0.292 88 W C 2.629 179.158 176.519 0.016 0.000 1.213 88 W CA 1.436 58.784 57.345 0.004 0.000 1.283 88 W CB -0.411 29.046 29.460 -0.007 0.000 1.119 88 W HN 0.277 nan 8.180 nan 0.000 0.542 89 T N 0.378 115.086 114.554 0.256 0.000 2.665 89 T HA -0.252 4.096 4.350 -0.002 0.000 0.268 89 T C 1.753 176.542 174.700 0.148 0.000 1.035 89 T CA 1.817 64.017 62.100 0.167 0.000 1.151 89 T CB -0.890 68.049 68.868 0.118 0.000 0.862 89 T HN -0.088 nan 8.240 nan 0.000 0.438 90 V N 1.082 121.075 119.914 0.132 0.000 2.295 90 V HA -0.161 3.957 4.120 -0.002 0.000 0.246 90 V C 2.698 178.877 176.094 0.142 0.000 1.049 90 V CA 1.392 63.765 62.300 0.122 0.000 1.024 90 V CB -0.775 31.113 31.823 0.107 0.000 0.648 90 V HN 0.321 nan 8.190 nan 0.000 0.447 91 V N 0.547 120.545 119.914 0.140 0.000 2.287 91 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 91 V C 2.103 178.332 176.094 0.226 0.000 1.053 91 V CA 2.605 65.007 62.300 0.171 0.000 1.027 91 V CB -1.054 30.763 31.823 -0.010 0.000 0.646 91 V HN 0.634 nan 8.190 nan 0.000 0.447 92 N N 0.495 119.333 118.700 0.230 0.000 2.084 92 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 92 N C 2.053 177.632 175.510 0.116 0.000 1.030 92 N CA 1.576 54.727 53.050 0.169 0.000 0.849 92 N CB -0.221 38.352 38.487 0.143 0.000 1.012 92 N HN 0.608 nan 8.380 nan 0.000 0.423 93 S N 1.018 116.781 115.700 0.106 0.000 2.383 93 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 93 S C 1.902 176.537 174.600 0.059 0.000 1.030 93 S CA 0.786 59.032 58.200 0.076 0.000 1.002 93 S CB -0.626 62.621 63.200 0.078 0.000 0.829 93 S HN 0.264 nan 8.310 nan 0.000 0.467 94 I N 1.136 121.736 120.570 0.050 0.000 2.252 94 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 94 I C 2.495 178.578 176.117 -0.057 0.000 1.102 94 I CA 0.925 62.182 61.300 -0.071 0.000 1.385 94 I CB -0.652 37.176 38.000 -0.287 0.000 1.064 94 I HN 0.412 nan 8.210 nan 0.000 0.414 95 C N 0.769 120.106 119.300 0.063 0.000 2.435 95 C HA -0.115 4.344 4.460 -0.002 0.000 0.279 95 C C 2.452 177.476 174.990 0.057 0.000 1.321 95 C CA 1.067 60.138 59.018 0.088 0.000 1.752 95 C CB -1.714 26.115 27.740 0.149 0.000 1.959 95 C HN 0.549 nan 8.230 nan 0.000 0.500 96 N N -0.053 118.677 118.700 0.050 0.000 2.300 96 N HA -0.080 4.659 4.740 -0.002 0.000 0.179 96 N C 1.570 177.099 175.510 0.032 0.000 1.016 96 N CA 1.457 54.531 53.050 0.040 0.000 0.876 96 N CB -0.062 38.447 38.487 0.038 0.000 0.979 96 N HN 0.493 nan 8.380 nan 0.000 0.432 97 T N -0.237 114.335 114.554 0.030 0.000 2.755 97 T HA -0.042 4.306 4.350 -0.002 0.000 0.251 97 T C 2.025 176.746 174.700 0.036 0.000 1.044 97 T CA 1.009 63.127 62.100 0.030 0.000 1.154 97 T CB -0.564 68.324 68.868 0.034 0.000 0.866 97 T HN 0.093 nan 8.240 nan 0.000 0.416 98 T N 0.176 114.748 114.554 0.031 0.000 2.788 98 T HA 0.126 4.474 4.350 -0.002 0.000 0.268 98 T C 1.764 176.492 174.700 0.047 0.000 1.044 98 T CA 1.596 63.725 62.100 0.048 0.000 1.139 98 T CB -0.675 68.184 68.868 -0.015 0.000 0.867 98 T HN 0.674 nan 8.240 nan 0.000 0.454 99 G N 0.606 109.429 108.800 0.038 0.000 2.195 99 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 99 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 99 G C 0.401 175.343 174.900 0.070 0.000 0.984 99 G CA 0.173 45.303 45.100 0.051 0.000 0.633 99 G HN 0.976 nan 8.290 nan 0.000 0.525 100 V N -0.981 118.982 119.914 0.082 0.000 2.924 100 V HA 0.606 4.725 4.120 -0.002 0.000 0.305 100 V C 0.774 176.973 176.094 0.175 0.000 1.073 100 V CA -0.650 61.728 62.300 0.130 0.000 1.098 100 V CB 0.955 32.873 31.823 0.159 0.000 1.000 100 V HN 0.404 nan 8.190 nan 0.000 0.484 101 E N 2.198 122.501 120.200 0.172 0.000 2.492 101 E HA 0.046 4.394 4.350 -0.002 0.000 0.266 101 E C 0.032 176.760 176.600 0.213 0.000 1.047 101 E CA 0.177 56.671 56.400 0.156 0.000 0.968 101 E CB 0.366 30.145 29.700 0.132 0.000 0.960 101 E HN 0.854 nan 8.360 nan 0.000 0.452 102 K N 2.167 122.654 120.400 0.144 0.000 2.172 102 K HA 0.400 4.719 4.320 -0.002 0.000 0.276 102 K C -2.627 174.024 176.600 0.084 0.000 1.013 102 K CA -1.782 54.586 56.287 0.134 0.000 0.913 102 K CB 0.769 33.341 32.500 0.120 0.000 1.055 102 K HN 0.045 nan 8.250 nan 0.000 0.461 103 P HA 0.102 nan 4.420 nan 0.000 0.274 103 P C -0.011 177.334 177.300 0.075 0.000 1.231 103 P CA -0.672 62.424 63.100 -0.006 0.000 0.790 103 P CB 0.829 32.405 31.700 -0.206 0.000 0.951 104 K N 0.743 121.139 120.400 -0.007 0.000 2.057 104 K HA 0.008 4.326 4.320 -0.002 0.000 0.206 104 K C 0.390 176.769 176.600 -0.369 0.000 1.050 104 K CA 1.372 57.511 56.287 -0.247 0.000 0.935 104 K CB -0.241 31.997 32.500 -0.437 0.000 0.715 104 K HN 0.415 nan 8.250 nan 0.000 0.439 105 F N 0.650 120.649 119.950 0.082 0.000 2.458 105 F HA 0.319 4.844 4.527 -0.003 0.000 0.330 105 F C 0.551 176.256 175.800 -0.159 0.000 1.082 105 F CA -1.081 56.939 58.000 0.034 0.000 0.995 105 F CB 0.794 39.779 39.000 -0.024 0.000 1.170 105 F HN -0.225 nan 8.300 nan 0.000 0.478 106 L N 5.110 126.249 121.223 -0.140 0.000 2.513 106 L HA 0.131 4.469 4.340 -0.002 0.000 0.272 106 L C -1.717 174.996 176.870 -0.262 0.000 1.187 106 L CA -1.367 53.160 54.840 -0.521 0.000 0.895 106 L CB 0.348 42.064 42.059 -0.571 0.000 1.147 106 L HN 0.400 nan 8.230 nan 0.000 0.483 107 P HA 0.147 nan 4.420 nan 0.000 0.302 107 P C -0.445 176.810 177.300 -0.074 0.000 1.307 107 P CA -0.414 62.609 63.100 -0.128 0.000 0.754 107 P CB 1.316 32.954 31.700 -0.103 0.000 1.298 108 D N -1.454 118.940 120.400 -0.010 0.000 2.323 108 D HA 0.221 4.859 4.640 -0.002 0.000 0.218 108 D C 0.702 176.983 176.300 -0.031 0.000 0.973 108 D CA 0.985 54.960 54.000 -0.042 0.000 0.890 108 D CB 0.437 41.201 40.800 -0.061 0.000 1.011 108 D HN 0.255 nan 8.370 nan 0.000 0.499 109 L N -1.513 119.742 121.223 0.053 0.000 2.630 109 L HA 0.409 4.748 4.340 -0.002 0.000 0.258 109 L C -1.535 175.502 176.870 0.279 0.000 1.072 109 L CA -1.171 53.744 54.840 0.125 0.000 0.885 109 L CB 2.107 44.170 42.059 0.007 0.000 1.502 109 L HN -0.210 nan 8.230 nan 0.000 0.406 110 Y N 0.313 120.671 120.300 0.098 0.000 2.386 110 Y HA 0.437 4.986 4.550 -0.003 0.000 0.334 110 Y C -1.312 174.481 175.900 -0.179 0.000 1.002 110 Y CA -0.865 57.140 58.100 -0.158 0.000 1.068 110 Y CB 1.720 39.907 38.460 -0.454 0.000 1.203 110 Y HN 0.467 nan 8.280 nan 0.000 0.443 111 D N 4.400 124.274 120.400 -0.875 0.000 2.317 111 D HA 0.111 4.750 4.640 -0.002 0.000 0.234 111 D C -0.039 175.693 176.300 -0.947 0.000 1.112 111 D CA 0.090 53.702 54.000 -0.647 0.000 0.840 111 D CB 0.657 41.282 40.800 -0.292 0.000 1.078 111 D HN 0.646 nan 8.370 nan 0.000 0.486 112 Y N 2.641 122.660 120.300 -0.468 0.000 2.516 112 Y HA -0.013 4.535 4.550 -0.003 0.000 0.291 112 Y C 2.313 178.090 175.900 -0.204 0.000 1.131 112 Y CA 0.697 58.659 58.100 -0.230 0.000 1.281 112 Y CB 0.171 38.577 38.460 -0.090 0.000 1.013 112 Y HN 0.420 nan 8.280 nan 0.000 0.554 113 K N 0.168 120.484 120.400 -0.140 0.000 2.099 113 K HA -0.053 4.265 4.320 -0.002 0.000 0.203 113 K C 1.168 177.701 176.600 -0.112 0.000 1.047 113 K CA 1.074 57.298 56.287 -0.105 0.000 0.963 113 K CB 0.179 32.602 32.500 -0.130 0.000 0.759 113 K HN 0.083 nan 8.250 nan 0.000 0.451 114 E N 1.338 121.433 120.200 -0.175 0.000 2.479 114 E HA 0.017 4.366 4.350 -0.002 0.000 0.193 114 E C -0.506 175.979 176.600 -0.192 0.000 1.049 114 E CA -0.087 56.218 56.400 -0.159 0.000 0.870 114 E CB -0.028 29.567 29.700 -0.176 0.000 0.944 114 E HN 0.285 nan 8.360 nan 0.000 0.492 115 N N 2.272 120.808 118.700 -0.274 0.000 2.620 115 N HA -0.224 4.515 4.740 -0.002 0.000 0.293 115 N C -0.584 174.749 175.510 -0.294 0.000 1.178 115 N CA 1.094 53.969 53.050 -0.293 0.000 0.750 115 N CB -0.631 37.844 38.487 -0.020 0.000 0.949 115 N HN 0.413 nan 8.380 nan 0.000 0.555 116 R N -0.723 119.393 120.500 -0.639 0.000 2.858 116 R HA 0.316 4.655 4.340 -0.002 0.000 0.252 116 R C -1.106 174.979 176.300 -0.358 0.000 1.063 116 R CA -0.872 55.071 56.100 -0.261 0.000 0.955 116 R CB 0.208 30.466 30.300 -0.071 0.000 1.259 116 R HN -0.106 nan 8.270 nan 0.000 0.477 117 F N 1.869 121.897 119.950 0.129 0.000 2.440 117 F HA 0.438 4.963 4.527 -0.003 0.000 0.323 117 F C 0.832 176.665 175.800 0.056 0.000 1.192 117 F CA -0.281 57.810 58.000 0.152 0.000 1.252 117 F CB 0.620 39.732 39.000 0.187 0.000 1.214 117 F HN 0.233 nan 8.300 nan 0.000 0.578 118 I N 0.920 121.631 120.570 0.235 0.000 2.608 118 I HA 0.329 4.497 4.170 -0.002 0.000 0.295 118 I C -0.597 175.558 176.117 0.064 0.000 1.049 118 I CA -0.878 60.492 61.300 0.116 0.000 1.063 118 I CB 1.682 39.675 38.000 -0.011 0.000 1.248 118 I HN 0.447 nan 8.210 nan 0.000 0.424 119 E N 4.890 125.118 120.200 0.047 0.000 2.155 119 E HA 0.474 4.822 4.350 -0.002 0.000 0.264 119 E C -0.898 175.727 176.600 0.041 0.000 0.886 119 E CA -0.662 55.752 56.400 0.023 0.000 0.752 119 E CB 2.034 31.727 29.700 -0.012 0.000 1.133 119 E HN 0.314 nan 8.360 nan 0.000 0.414 120 I N 1.839 122.460 120.570 0.084 0.000 2.428 120 I HA 0.475 4.644 4.170 -0.002 0.000 0.296 120 I C 0.747 177.040 176.117 0.292 0.000 0.985 120 I CA -0.499 60.903 61.300 0.171 0.000 1.260 120 I CB 1.518 39.582 38.000 0.106 0.000 1.389 120 I HN 0.446 nan 8.210 nan 0.000 0.484 121 G N 4.968 113.965 108.800 0.327 0.000 2.707 121 G HA2 0.558 4.517 3.960 -0.002 0.000 0.299 121 G HA3 0.558 4.517 3.960 -0.002 0.000 0.299 121 G C -1.412 173.636 174.900 0.246 0.000 1.442 121 G CA -0.258 45.079 45.100 0.395 0.000 1.009 121 G HN 0.296 nan 8.290 nan 0.000 0.515 122 V N 2.049 121.980 119.914 0.029 0.000 2.304 122 V HA 0.506 4.625 4.120 -0.002 0.000 0.278 122 V C 0.425 176.376 176.094 -0.239 0.000 1.018 122 V CA -0.556 61.719 62.300 -0.043 0.000 0.814 122 V CB 0.997 32.813 31.823 -0.012 0.000 1.021 122 V HN 0.765 nan 8.190 nan 0.000 0.440 123 T N 3.895 118.285 114.554 -0.273 0.000 2.929 123 T HA 0.474 4.822 4.350 -0.002 0.000 0.284 123 T C 0.867 175.674 174.700 0.177 0.000 1.014 123 T CA -0.492 61.427 62.100 -0.301 0.000 1.051 123 T CB 1.243 69.840 68.868 -0.451 0.000 1.028 123 T HN 0.623 nan 8.240 nan 0.000 0.485 124 R N 0.927 121.469 120.500 0.069 0.000 2.334 124 R HA 0.286 4.625 4.340 -0.002 0.000 0.216 124 R C 1.484 177.826 176.300 0.069 0.000 0.905 124 R CA 0.224 56.372 56.100 0.080 0.000 1.064 124 R CB 0.267 30.331 30.300 -0.394 0.000 1.046 124 R HN 0.585 nan 8.270 nan 0.000 0.508 125 R N -0.818 119.718 120.500 0.061 0.000 2.471 125 R HA 0.354 4.692 4.340 -0.002 0.000 0.113 125 R C -0.159 176.219 176.300 0.131 0.000 1.392 125 R CA -0.809 55.339 56.100 0.079 0.000 1.211 125 R CB -0.279 30.046 30.300 0.042 0.000 1.102 125 R HN -0.193 nan 8.270 nan 0.000 0.430 126 E N 2.045 122.321 120.200 0.127 0.000 2.227 126 E HA 0.077 4.426 4.350 -0.002 0.000 0.282 126 E C 1.237 177.952 176.600 0.193 0.000 1.015 126 E CA -0.182 56.309 56.400 0.151 0.000 0.823 126 E CB 2.062 31.843 29.700 0.135 0.000 1.081 126 E HN 0.490 nan 8.360 nan 0.000 0.396 127 V N 3.512 123.548 119.914 0.203 0.000 2.287 127 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 127 V C 2.130 178.417 176.094 0.322 0.000 1.053 127 V CA 2.046 64.496 62.300 0.249 0.000 1.027 127 V CB -0.966 30.978 31.823 0.202 0.000 0.646 127 V HN 0.744 nan 8.190 nan 0.000 0.447 128 H N 1.375 120.532 119.070 0.146 0.000 2.352 128 H HA -0.105 4.449 4.556 -0.002 0.000 0.299 128 H C 2.381 177.817 175.328 0.180 0.000 1.097 128 H CA 2.442 58.576 56.048 0.143 0.000 1.311 128 H CB -0.829 28.974 29.762 0.068 0.000 1.377 128 H HN 0.526 nan 8.280 nan 0.000 0.504 129 T N -0.314 114.339 114.554 0.164 0.000 2.622 129 T HA -0.236 4.112 4.350 -0.002 0.000 0.266 129 T C 1.695 176.448 174.700 0.088 0.000 1.047 129 T CA 1.727 63.872 62.100 0.075 0.000 1.159 129 T CB -0.807 68.122 68.868 0.101 0.000 0.863 129 T HN 0.386 nan 8.240 nan 0.000 0.422 130 Y N 0.486 120.810 120.300 0.041 0.000 2.165 130 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 130 Y C 2.270 178.172 175.900 0.004 0.000 1.155 130 Y CA 1.050 59.162 58.100 0.019 0.000 1.164 130 Y CB -0.627 37.867 38.460 0.057 0.000 0.978 130 Y HN 0.320 nan 8.280 nan 0.000 0.513 131 Y N 0.012 120.329 120.300 0.030 0.000 2.070 131 Y HA -0.300 4.248 4.550 -0.003 0.000 0.280 131 Y C 2.173 177.968 175.900 -0.176 0.000 1.148 131 Y CA 2.210 60.275 58.100 -0.059 0.000 1.125 131 Y CB -0.701 37.784 38.460 0.042 0.000 0.975 131 Y HN 0.095 nan 8.280 nan 0.000 0.492 132 L N 0.163 121.302 121.223 -0.140 0.000 2.131 132 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 132 L C 2.538 179.235 176.870 -0.287 0.000 1.092 132 L CA 1.836 56.533 54.840 -0.237 0.000 0.759 132 L CB -0.621 41.312 42.059 -0.210 0.000 0.903 132 L HN 0.356 nan 8.230 nan 0.000 0.435 133 E N 0.329 120.362 120.200 -0.278 0.000 2.110 133 E HA -0.260 4.088 4.350 -0.002 0.000 0.193 133 E C 2.070 178.431 176.600 -0.399 0.000 0.988 133 E CA 1.143 57.364 56.400 -0.299 0.000 0.804 133 E CB 0.257 29.782 29.700 -0.291 0.000 0.745 133 E HN 0.182 nan 8.360 nan 0.000 0.458 134 K N 0.446 120.535 120.400 -0.518 0.000 1.980 134 K HA 0.008 4.326 4.320 -0.002 0.000 0.208 134 K C 1.849 178.185 176.600 -0.439 0.000 1.043 134 K CA 1.410 57.383 56.287 -0.523 0.000 0.938 134 K CB -0.566 31.597 32.500 -0.561 0.000 0.724 134 K HN 0.154 nan 8.250 nan 0.000 0.438 135 A N 0.815 123.322 122.820 -0.521 0.000 2.076 135 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 135 A C 1.899 179.332 177.584 -0.252 0.000 1.160 135 A CA 2.161 53.957 52.037 -0.402 0.000 0.653 135 A CB -0.799 17.911 19.000 -0.484 0.000 0.801 135 A HN 0.488 nan 8.150 nan 0.000 0.455 136 N N -0.772 117.778 118.700 -0.249 0.000 2.333 136 N HA -0.074 4.665 4.740 -0.002 0.000 0.178 136 N C 1.529 176.939 175.510 -0.165 0.000 1.018 136 N CA 1.697 54.642 53.050 -0.175 0.000 0.882 136 N CB -0.155 38.233 38.487 -0.165 0.000 0.984 136 N HN 0.571 nan 8.380 nan 0.000 0.434 137 K N 0.314 120.575 120.400 -0.232 0.000 2.057 137 K HA 0.098 4.417 4.320 -0.002 0.000 0.209 137 K C 0.879 177.320 176.600 -0.265 0.000 1.028 137 K CA 0.551 56.675 56.287 -0.271 0.000 0.950 137 K CB -0.128 32.137 32.500 -0.391 0.000 0.784 137 K HN 0.210 nan 8.250 nan 0.000 0.448 138 I N 2.700 123.066 120.570 -0.340 0.000 2.546 138 I HA 0.037 4.205 4.170 -0.002 0.000 0.275 138 I C -0.636 175.447 176.117 -0.056 0.000 1.032 138 I CA 0.170 61.371 61.300 -0.165 0.000 2.040 138 I CB -1.428 36.467 38.000 -0.175 0.000 1.464 138 I HN 0.204 nan 8.210 nan 0.000 0.865 139 K N 1.721 122.101 120.400 -0.033 0.000 2.079 139 K HA 0.242 4.561 4.320 -0.002 0.000 0.255 139 K C -0.274 176.337 176.600 0.018 0.000 1.114 139 K CA 0.080 56.350 56.287 -0.029 0.000 1.056 139 K CB 0.095 32.580 32.500 -0.025 0.000 1.176 139 K HN 0.362 nan 8.250 nan 0.000 0.353 140 S N 2.562 118.269 115.700 0.011 0.000 2.614 140 S HA 0.164 4.633 4.470 -0.002 0.000 0.275 140 S C -0.164 174.455 174.600 0.032 0.000 1.161 140 S CA -0.756 57.468 58.200 0.041 0.000 0.969 140 S CB 1.424 64.669 63.200 0.076 0.000 1.059 140 S HN 0.581 nan 8.310 nan 0.000 0.482 141 E N 2.945 123.168 120.200 0.038 0.000 2.418 141 E HA 0.042 4.391 4.350 -0.002 0.000 0.197 141 E C 1.534 178.176 176.600 0.070 0.000 1.026 141 E CA 0.629 57.053 56.400 0.040 0.000 0.862 141 E CB 0.132 29.855 29.700 0.039 0.000 0.799 141 E HN 0.433 nan 8.360 nan 0.000 0.518 142 K N 0.553 121.007 120.400 0.090 0.000 1.984 142 K HA -0.020 4.299 4.320 -0.002 0.000 0.209 142 K C 1.000 177.698 176.600 0.163 0.000 1.046 142 K CA 1.372 57.738 56.287 0.130 0.000 0.934 142 K CB -0.931 31.661 32.500 0.154 0.000 0.717 142 K HN 0.349 nan 8.250 nan 0.000 0.438 143 T N -0.018 114.630 114.554 0.157 0.000 2.794 143 T HA 0.114 4.462 4.350 -0.002 0.000 0.296 143 T C -0.094 174.691 174.700 0.142 0.000 0.949 143 T CA -0.503 61.704 62.100 0.178 0.000 1.101 143 T CB 0.636 69.594 68.868 0.149 0.000 0.905 143 T HN 0.095 nan 8.240 nan 0.000 0.516 144 H N 2.401 121.513 119.070 0.069 0.000 2.683 144 H HA 0.454 5.009 4.556 -0.002 0.000 0.339 144 H C -0.078 175.286 175.328 0.060 0.000 1.081 144 H CA -0.346 55.736 56.048 0.057 0.000 1.432 144 H CB 0.333 30.127 29.762 0.054 0.000 1.462 144 H HN 0.612 nan 8.280 nan 0.000 0.557 145 I N 4.590 125.131 120.570 -0.048 0.000 2.354 145 I HA 0.196 4.365 4.170 -0.002 0.000 0.292 145 I C -0.450 175.779 176.117 0.186 0.000 0.989 145 I CA -0.316 61.011 61.300 0.045 0.000 1.188 145 I CB 1.170 39.089 38.000 -0.135 0.000 1.342 145 I HN 0.649 nan 8.210 nan 0.000 0.457 146 H N 7.278 126.403 119.070 0.092 0.000 3.078 146 H HA 0.465 5.020 4.556 -0.002 0.000 0.319 146 H C -1.176 174.160 175.328 0.013 0.000 0.995 146 H CA -0.840 55.239 56.048 0.051 0.000 1.417 146 H CB 1.245 31.066 29.762 0.098 0.000 1.598 146 H HN 0.537 nan 8.280 nan 0.000 0.515 147 I N 2.188 122.925 120.570 0.278 0.000 2.693 147 I HA 0.554 4.723 4.170 -0.002 0.000 0.303 147 I C -1.608 174.527 176.117 0.030 0.000 1.025 147 I CA -0.705 60.736 61.300 0.236 0.000 1.086 147 I CB 1.251 39.502 38.000 0.418 0.000 1.268 147 I HN 0.371 nan 8.210 nan 0.000 0.440 148 F N 2.314 122.376 119.950 0.187 0.000 2.593 148 F HA 0.684 5.211 4.527 -0.001 0.000 0.320 148 F C 0.640 176.463 175.800 0.039 0.000 1.060 148 F CA -0.490 57.580 58.000 0.116 0.000 0.940 148 F CB 2.062 41.084 39.000 0.035 0.000 1.268 148 F HN 0.703 nan 8.300 nan 0.000 0.475 149 S N -0.279 115.579 115.700 0.264 0.000 2.726 149 S HA 0.557 5.026 4.470 -0.002 0.000 0.308 149 S C -0.159 174.549 174.600 0.180 0.000 1.115 149 S CA -0.607 57.726 58.200 0.220 0.000 0.965 149 S CB 0.959 64.312 63.200 0.256 0.000 1.145 149 S HN 0.406 nan 8.310 nan 0.000 0.532 150 F N 0.609 120.701 119.950 0.236 0.000 2.811 150 F HA 0.167 4.692 4.527 -0.003 0.000 0.301 150 F C 2.016 177.906 175.800 0.149 0.000 1.151 150 F CA 0.256 58.368 58.000 0.186 0.000 1.412 150 F CB -0.396 38.722 39.000 0.197 0.000 1.113 150 F HN 0.624 nan 8.300 nan 0.000 0.579 151 T N -2.299 112.454 114.554 0.333 0.000 3.040 151 T HA 0.377 4.725 4.350 -0.002 0.000 0.250 151 T C 1.811 176.639 174.700 0.214 0.000 1.058 151 T CA 0.629 62.900 62.100 0.285 0.000 0.988 151 T CB 0.398 69.395 68.868 0.214 0.000 0.993 151 T HN 0.352 nan 8.240 nan 0.000 0.519 152 G N 1.618 110.532 108.800 0.191 0.000 2.201 152 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.212 152 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.212 152 G C -0.208 174.761 174.900 0.115 0.000 0.994 152 G CA -0.520 44.651 45.100 0.118 0.000 0.644 152 G HN 0.518 nan 8.290 nan 0.000 0.508 153 E N 0.904 121.185 120.200 0.134 0.000 2.318 153 E HA 0.601 4.950 4.350 -0.002 0.000 0.265 153 E C 0.445 177.129 176.600 0.140 0.000 1.069 153 E CA -0.008 56.455 56.400 0.105 0.000 0.893 153 E CB 0.816 30.576 29.700 0.100 0.000 1.076 153 E HN 0.703 nan 8.360 nan 0.000 0.414 154 E N 0.820 121.069 120.200 0.081 0.000 2.449 154 E HA 0.652 5.001 4.350 -0.002 0.000 0.278 154 E C -1.313 175.341 176.600 0.089 0.000 0.992 154 E CA -1.148 55.294 56.400 0.070 0.000 0.807 154 E CB 1.495 31.212 29.700 0.028 0.000 1.350 154 E HN 0.280 nan 8.360 nan 0.000 0.462 155 M N 1.454 121.119 119.600 0.110 0.000 2.265 155 M HA 0.626 5.105 4.480 -0.002 0.000 0.262 155 M C -2.294 173.910 176.300 -0.160 0.000 1.026 155 M CA -0.036 55.271 55.300 0.012 0.000 0.987 155 M CB 2.043 34.647 32.600 0.007 0.000 1.937 155 M HN 0.818 nan 8.290 nan 0.000 0.481 156 A N 2.619 125.158 122.820 -0.469 0.000 2.380 156 A HA 0.871 5.189 4.320 -0.002 0.000 0.315 156 A C -0.481 176.717 177.584 -0.644 0.000 1.101 156 A CA -0.719 50.913 52.037 -0.674 0.000 0.771 156 A CB 1.002 19.266 19.000 -1.226 0.000 1.287 156 A HN 0.731 nan 8.150 nan 0.000 0.436 157 T N 3.090 117.347 114.554 -0.496 0.000 2.866 157 T HA 0.140 4.488 4.350 -0.002 0.000 0.293 157 T C 0.271 174.738 174.700 -0.388 0.000 1.005 157 T CA 0.644 62.471 62.100 -0.454 0.000 1.162 157 T CB -0.037 68.355 68.868 -0.794 0.000 0.968 157 T HN 0.670 nan 8.240 nan 0.000 0.530 158 K N 1.382 121.647 120.400 -0.225 0.000 3.048 158 K HA -0.293 4.026 4.320 -0.002 0.000 0.274 158 K C 0.848 177.346 176.600 -0.170 0.000 1.098 158 K CA 0.957 57.163 56.287 -0.135 0.000 0.807 158 K CB -2.408 30.066 32.500 -0.044 0.000 1.217 158 K HN 1.363 nan 8.250 nan 0.000 0.477 159 A N 0.046 122.678 122.820 -0.315 0.000 2.822 159 A HA -0.231 4.088 4.320 -0.002 0.000 0.287 159 A C 0.015 177.368 177.584 -0.385 0.000 1.479 159 A CA 1.266 53.081 52.037 -0.370 0.000 0.779 159 A CB -1.127 17.812 19.000 -0.103 0.000 1.022 159 A HN 0.440 nan 8.150 nan 0.000 0.532 160 D N -0.965 119.207 120.400 -0.380 0.000 2.473 160 D HA 0.507 5.146 4.640 -0.002 0.000 0.226 160 D C 0.385 176.537 176.300 -0.248 0.000 1.089 160 D CA -0.390 53.527 54.000 -0.140 0.000 0.883 160 D CB 0.028 40.889 40.800 0.101 0.000 1.029 160 D HN 0.375 nan 8.370 nan 0.000 0.517 161 Y N 2.272 122.584 120.300 0.021 0.000 2.502 161 Y HA -0.053 4.496 4.550 -0.002 0.000 0.295 161 Y C 2.358 178.356 175.900 0.164 0.000 1.193 161 Y CA 0.669 58.769 58.100 0.001 0.000 1.295 161 Y CB -0.001 38.456 38.460 -0.004 0.000 1.059 161 Y HN 0.592 nan 8.280 nan 0.000 0.514 162 T N -1.154 113.500 114.554 0.167 0.000 11.296 162 T HA -0.383 3.966 4.350 -0.002 0.000 0.419 162 T C 0.456 175.265 174.700 0.181 0.000 1.442 162 T CA 1.724 63.922 62.100 0.163 0.000 2.414 162 T CB -1.620 67.385 68.868 0.229 0.000 2.902 162 T HN 0.275 nan 8.240 nan 0.000 1.000 163 L N 3.366 124.694 121.223 0.174 0.000 2.439 163 L HA 0.414 4.753 4.340 -0.002 0.000 0.261 163 L C 1.128 178.052 176.870 0.089 0.000 1.153 163 L CA -0.477 54.400 54.840 0.061 0.000 0.808 163 L CB 0.454 42.415 42.059 -0.164 0.000 1.126 163 L HN 0.616 nan 8.230 nan 0.000 0.460 164 D N 0.834 121.266 120.400 0.053 0.000 2.371 164 D HA -0.026 4.613 4.640 -0.002 0.000 0.242 164 D C 0.412 176.734 176.300 0.035 0.000 1.218 164 D CA -0.468 53.560 54.000 0.046 0.000 0.945 164 D CB 1.119 41.937 40.800 0.031 0.000 1.137 164 D HN 0.438 nan 8.370 nan 0.000 0.464 165 E N -0.024 120.190 120.200 0.023 0.000 2.204 165 E HA -0.188 4.160 4.350 -0.002 0.000 0.195 165 E C 1.532 178.131 176.600 -0.001 0.000 0.990 165 E CA 1.041 57.444 56.400 0.005 0.000 0.821 165 E CB 0.019 29.714 29.700 -0.009 0.000 0.750 165 E HN 0.516 nan 8.360 nan 0.000 0.477 166 E N 0.376 120.575 120.200 -0.002 0.000 2.107 166 E HA -0.027 4.321 4.350 -0.002 0.000 0.191 166 E C 2.013 178.603 176.600 -0.017 0.000 0.982 166 E CA 0.836 57.230 56.400 -0.010 0.000 0.809 166 E CB -0.019 29.677 29.700 -0.007 0.000 0.756 166 E HN -0.011 nan 8.360 nan 0.000 0.459 167 S N 0.001 115.689 115.700 -0.020 0.000 2.406 167 S HA -0.017 4.452 4.470 -0.002 0.000 0.228 167 S C 1.764 176.327 174.600 -0.061 0.000 1.020 167 S CA 0.639 58.811 58.200 -0.047 0.000 0.965 167 S CB -0.081 63.080 63.200 -0.064 0.000 0.798 167 S HN 0.217 nan 8.310 nan 0.000 0.488 168 R N 0.982 121.474 120.500 -0.014 0.000 2.193 168 R HA 0.180 4.519 4.340 -0.002 0.000 0.213 168 R C 2.352 178.669 176.300 0.029 0.000 1.055 168 R CA 0.819 56.952 56.100 0.054 0.000 0.995 168 R CB -0.269 30.142 30.300 0.184 0.000 0.893 168 R HN 0.378 nan 8.270 nan 0.000 0.459 169 A N 1.043 123.861 122.820 -0.003 0.000 1.968 169 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 169 A C 2.021 179.584 177.584 -0.035 0.000 1.169 169 A CA 0.790 52.817 52.037 -0.018 0.000 0.638 169 A CB -0.182 18.802 19.000 -0.026 0.000 0.812 169 A HN 0.149 nan 8.150 nan 0.000 0.446 170 R N -0.537 119.935 120.500 -0.047 0.000 2.075 170 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 170 R C 1.971 178.218 176.300 -0.087 0.000 1.126 170 R CA 1.495 57.561 56.100 -0.056 0.000 0.963 170 R CB -0.409 29.859 30.300 -0.053 0.000 0.858 170 R HN 0.566 nan 8.270 nan 0.000 0.435 171 I N 0.984 121.464 120.570 -0.150 0.000 2.142 171 I HA -0.311 3.858 4.170 -0.002 0.000 0.240 171 I C 2.158 178.147 176.117 -0.214 0.000 1.078 171 I CA 1.532 62.668 61.300 -0.274 0.000 1.343 171 I CB -0.248 37.392 38.000 -0.601 0.000 1.046 171 I HN 0.117 nan 8.210 nan 0.000 0.405 172 K N 0.075 120.399 120.400 -0.126 0.000 2.152 172 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 172 K C 2.056 178.678 176.600 0.036 0.000 1.048 172 K CA 1.727 58.008 56.287 -0.010 0.000 0.933 172 K CB -0.279 32.259 32.500 0.063 0.000 0.721 172 K HN 0.342 nan 8.250 nan 0.000 0.447 173 T N 0.698 115.258 114.554 0.009 0.000 2.777 173 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 173 T C 1.802 176.563 174.700 0.102 0.000 1.040 173 T CA 1.283 63.414 62.100 0.052 0.000 1.141 173 T CB -0.087 68.785 68.868 0.006 0.000 0.868 173 T HN 0.137 nan 8.240 nan 0.000 0.444 174 R N 1.288 121.804 120.500 0.026 0.000 2.075 174 R HA 0.146 4.485 4.340 -0.002 0.000 0.232 174 R C 2.195 178.515 176.300 0.033 0.000 1.126 174 R CA 1.341 57.448 56.100 0.012 0.000 0.963 174 R CB -1.111 29.172 30.300 -0.029 0.000 0.858 174 R HN 0.373 nan 8.270 nan 0.000 0.435 175 L N -0.276 120.952 121.223 0.008 0.000 2.046 175 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 175 L C 2.265 179.226 176.870 0.152 0.000 1.077 175 L CA 1.479 56.318 54.840 -0.002 0.000 0.747 175 L CB -0.561 41.404 42.059 -0.157 0.000 0.896 175 L HN 0.180 nan 8.230 nan 0.000 0.432 176 F N 0.708 120.670 119.950 0.020 0.000 2.102 176 F HA -0.252 4.274 4.527 -0.003 0.000 0.298 176 F C 2.442 178.239 175.800 -0.004 0.000 1.105 176 F CA 2.103 60.110 58.000 0.012 0.000 1.239 176 F CB -0.514 38.477 39.000 -0.016 0.000 0.991 176 F HN -0.052 nan 8.300 nan 0.000 0.474 177 T N 2.361 116.926 114.554 0.020 0.000 2.569 177 T HA -0.255 4.093 4.350 -0.002 0.000 0.263 177 T C 2.128 176.756 174.700 -0.121 0.000 1.074 177 T CA 2.415 64.465 62.100 -0.084 0.000 1.176 177 T CB -0.914 67.954 68.868 0.001 0.000 0.863 177 T HN 0.551 nan 8.240 nan 0.000 0.410 178 I N -0.117 120.445 120.570 -0.014 0.000 2.761 178 I HA -0.155 4.014 4.170 -0.002 0.000 0.266 178 I C 2.430 178.611 176.117 0.106 0.000 1.239 178 I CA 1.425 62.775 61.300 0.082 0.000 1.451 178 I CB -0.278 37.806 38.000 0.139 0.000 1.096 178 I HN 0.034 nan 8.210 nan 0.000 0.465 179 R N 1.734 122.196 120.500 -0.064 0.000 2.080 179 R HA -0.112 4.226 4.340 -0.002 0.000 0.222 179 R C 2.311 178.277 176.300 -0.558 0.000 1.107 179 R CA 1.864 57.745 56.100 -0.364 0.000 0.980 179 R CB -0.404 29.567 30.300 -0.548 0.000 0.879 179 R HN 0.788 nan 8.270 nan 0.000 0.439 180 Q N -0.225 119.253 119.800 -0.538 0.000 2.123 180 Q HA -0.090 4.248 4.340 -0.002 0.000 0.199 180 Q C 1.365 177.222 176.000 -0.239 0.000 0.966 180 Q CA 0.898 56.432 55.803 -0.448 0.000 0.845 180 Q CB -0.222 28.243 28.738 -0.454 0.000 0.907 180 Q HN 0.102 nan 8.270 nan 0.000 0.439 181 E N 0.918 121.034 120.200 -0.142 0.000 2.171 181 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 181 E C 1.937 178.483 176.600 -0.090 0.000 0.997 181 E CA 1.415 57.817 56.400 0.003 0.000 0.810 181 E CB -0.100 29.720 29.700 0.201 0.000 0.738 181 E HN 0.575 nan 8.360 nan 0.000 0.467 182 M N -1.111 118.343 119.600 -0.244 0.000 2.558 182 M HA 0.071 4.550 4.480 -0.002 0.000 0.255 182 M C 2.062 178.296 176.300 -0.110 0.000 1.113 182 M CA 0.552 55.621 55.300 -0.386 0.000 1.097 182 M CB 0.134 32.530 32.600 -0.340 0.000 1.426 182 M HN -0.019 nan 8.290 nan 0.000 0.488 183 A N -0.106 122.657 122.820 -0.095 0.000 1.943 183 A HA -0.032 4.287 4.320 -0.002 0.000 0.213 183 A C 2.131 179.682 177.584 -0.055 0.000 1.181 183 A CA 1.264 53.274 52.037 -0.044 0.000 0.653 183 A CB -0.532 18.382 19.000 -0.143 0.000 0.833 183 A HN 0.403 nan 8.150 nan 0.000 0.451 184 S N 0.392 116.046 115.700 -0.075 0.000 2.571 184 S HA -0.140 4.328 4.470 -0.002 0.000 0.245 184 S C 1.124 175.706 174.600 -0.030 0.000 0.976 184 S CA 1.225 59.398 58.200 -0.045 0.000 0.954 184 S CB -0.362 62.819 63.200 -0.032 0.000 0.756 184 S HN 0.688 nan 8.310 nan 0.000 0.535 185 R N -1.872 118.600 120.500 -0.047 0.000 2.490 185 R HA 0.337 4.675 4.340 -0.002 0.000 0.410 185 R C 0.956 177.229 176.300 -0.046 0.000 0.876 185 R CA -0.007 56.071 56.100 -0.037 0.000 1.061 185 R CB -0.918 29.368 30.300 -0.024 0.000 1.553 185 R HN 0.196 nan 8.270 nan 0.000 0.593 186 G N 1.146 109.927 108.800 -0.032 0.000 2.186 186 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.266 186 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.266 186 G C 0.569 175.441 174.900 -0.046 0.000 0.982 186 G CA 0.737 45.823 45.100 -0.023 0.000 0.670 186 G HN 0.242 nan 8.290 nan 0.000 0.533 187 L N -0.599 120.567 121.223 -0.095 0.000 2.102 187 L HA 0.239 4.578 4.340 -0.002 0.000 0.202 187 L C 2.524 179.317 176.870 -0.129 0.000 1.076 187 L CA 1.828 56.571 54.840 -0.162 0.000 0.761 187 L CB -1.099 40.746 42.059 -0.357 0.000 0.921 187 L HN 0.574 nan 8.230 nan 0.000 0.444 188 W N 1.076 122.227 121.300 -0.248 0.000 2.331 188 W HA -0.315 4.343 4.660 -0.003 0.000 0.291 188 W C 1.902 178.378 176.519 -0.071 0.000 1.214 188 W CA 2.034 59.274 57.345 -0.175 0.000 1.228 188 W CB -0.156 29.185 29.460 -0.198 0.000 1.135 188 W HN 0.355 nan 8.180 nan 0.000 0.537 189 D N 0.444 120.728 120.400 -0.193 0.000 2.088 189 D HA -0.247 4.392 4.640 -0.002 0.000 0.191 189 D C 2.575 178.687 176.300 -0.314 0.000 0.992 189 D CA 3.322 57.177 54.000 -0.242 0.000 0.831 189 D CB -0.435 40.329 40.800 -0.059 0.000 0.973 189 D HN 0.103 nan 8.370 nan 0.000 0.447 190 S N -0.931 114.654 115.700 -0.192 0.000 2.447 190 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 190 S C 2.030 176.517 174.600 -0.188 0.000 1.006 190 S CA 0.424 58.530 58.200 -0.157 0.000 0.957 190 S CB -0.777 62.375 63.200 -0.081 0.000 0.773 190 S HN 0.370 nan 8.310 nan 0.000 0.507 191 F N 3.105 122.799 119.950 -0.426 0.000 2.134 191 F HA 0.050 4.576 4.527 -0.001 0.000 0.299 191 F C 2.565 178.031 175.800 -0.556 0.000 1.097 191 F CA 1.372 59.096 58.000 -0.459 0.000 1.264 191 F CB -0.504 38.179 39.000 -0.529 0.000 1.001 191 F HN 0.155 nan 8.300 nan 0.000 0.479 192 R N -0.033 119.934 120.500 -0.888 0.000 2.075 192 R HA -0.170 4.169 4.340 -0.002 0.000 0.230 192 R C 2.281 178.286 176.300 -0.491 0.000 1.140 192 R CA 1.744 57.344 56.100 -0.834 0.000 0.928 192 R CB -0.523 29.296 30.300 -0.802 0.000 0.834 192 R HN 0.247 nan 8.270 nan 0.000 0.429 193 Q N 0.507 120.094 119.800 -0.355 0.000 2.197 193 Q HA -0.156 4.182 4.340 -0.002 0.000 0.207 193 Q C 2.083 177.958 176.000 -0.209 0.000 0.984 193 Q CA 1.968 57.638 55.803 -0.222 0.000 0.869 193 Q CB -0.320 28.321 28.738 -0.161 0.000 0.906 193 Q HN 0.523 nan 8.270 nan 0.000 0.426 194 S N 0.087 115.637 115.700 -0.251 0.000 2.440 194 S HA -0.146 4.323 4.470 -0.002 0.000 0.238 194 S C 0.910 175.386 174.600 -0.206 0.000 1.010 194 S CA 0.373 58.455 58.200 -0.197 0.000 0.972 194 S CB -0.161 62.938 63.200 -0.169 0.000 0.774 194 S HN 0.352 nan 8.310 nan 0.000 0.501 195 E N 2.551 122.581 120.200 -0.284 0.000 2.166 195 E HA 0.129 4.478 4.350 -0.002 0.000 0.279 195 E C 0.049 176.573 176.600 -0.125 0.000 1.095 195 E CA -0.558 55.712 56.400 -0.218 0.000 0.888 195 E CB 0.440 29.979 29.700 -0.268 0.000 1.041 195 E HN 0.612 nan 8.360 nan 0.000 0.414 196 R N 2.552 123.003 120.500 -0.082 0.000 2.486 196 R HA 0.766 5.105 4.340 -0.002 0.000 0.286 196 R C 0.017 176.298 176.300 -0.031 0.000 0.999 196 R CA -0.675 55.393 56.100 -0.054 0.000 0.993 196 R CB 1.657 31.928 30.300 -0.047 0.000 1.084 196 R HN 0.425 nan 8.270 nan 0.000 0.487 197 G N 0.000 108.785 108.800 -0.024 0.000 5.446 197 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 197 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 197 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925