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 3o60_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYVKVHQPLN VDLRTQKTQT KLYTVLERFY VEDRTFESIS IKDLCEQARV DATA SEQUENCE SRATFYRHHK EIIQVIEVQI LRTXQYFSLE FDQIILTKEN IQRLILRTIQ DATA SEQUENCE KNPLLFQVIF WSRAENIFID VVSGEILRIS LLKEVSFSDS KFXPNCFARX DATA SEQUENCE ILSLAAEIQQ SNKDYTNDQL VELIQEAARF LQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.238 175.510 -0.454 0.000 1.280 3 N CA 0.000 52.747 53.050 -0.505 0.000 0.885 3 N CB 0.000 38.338 38.487 -0.248 0.000 1.341 4 Y N -0.296 120.006 120.300 0.003 0.000 2.485 4 Y HA 0.340 4.888 4.550 -0.003 0.000 0.260 4 Y C 1.231 177.139 175.900 0.014 0.000 1.173 4 Y CA -0.642 57.460 58.100 0.003 0.000 1.252 4 Y CB 0.058 38.517 38.460 -0.001 0.000 1.123 4 Y HN 0.430 nan 8.280 nan 0.000 0.524 5 V N 1.437 121.409 119.914 0.096 0.000 2.924 5 V HA 0.575 4.694 4.120 -0.002 0.000 0.305 5 V C -0.043 176.107 176.094 0.094 0.000 1.073 5 V CA -0.444 61.906 62.300 0.083 0.000 1.098 5 V CB 0.791 32.645 31.823 0.051 0.000 1.000 5 V HN 0.288 nan 8.190 nan 0.000 0.484 6 K N 4.621 125.075 120.400 0.090 0.000 2.265 6 K HA 0.595 4.914 4.320 -0.002 0.000 0.267 6 K C 0.319 176.990 176.600 0.119 0.000 0.994 6 K CA 0.157 56.509 56.287 0.108 0.000 0.860 6 K CB 1.159 33.716 32.500 0.095 0.000 1.099 6 K HN 0.767 nan 8.250 nan 0.000 0.448 7 V N 1.769 121.786 119.914 0.172 0.000 2.427 7 V HA -0.124 3.995 4.120 -0.002 0.000 0.248 7 V C 1.352 177.525 176.094 0.131 0.000 1.051 7 V CA 1.042 63.440 62.300 0.163 0.000 1.048 7 V CB -0.594 31.395 31.823 0.276 0.000 0.666 7 V HN 0.932 nan 8.190 nan 0.000 0.456 8 H N 2.630 121.737 119.070 0.061 0.000 2.767 8 H HA 0.171 4.726 4.556 -0.002 0.000 0.316 8 H C 0.153 175.487 175.328 0.010 0.000 1.059 8 H CA -0.577 55.490 56.048 0.032 0.000 1.461 8 H CB 0.776 30.553 29.762 0.025 0.000 1.475 8 H HN 0.439 nan 8.280 nan 0.000 0.531 9 Q N 5.272 124.818 119.800 -0.424 0.000 2.316 9 Q HA 0.474 4.813 4.340 -0.002 0.000 0.215 9 Q C -2.763 173.034 176.000 -0.338 0.000 1.020 9 Q CA -2.033 53.609 55.803 -0.268 0.000 0.970 9 Q CB 0.454 29.054 28.738 -0.229 0.000 1.187 9 Q HN 0.440 nan 8.270 nan 0.000 0.546 10 P HA 0.533 nan 4.420 nan 0.000 0.308 10 P C -1.323 175.936 177.300 -0.069 0.000 1.416 10 P CA -0.507 62.557 63.100 -0.060 0.000 1.059 10 P CB 1.700 33.402 31.700 0.003 0.000 1.289 11 L N 0.121 121.318 121.223 -0.042 0.000 2.362 11 L HA 0.862 5.201 4.340 -0.002 0.000 0.275 11 L C 0.273 177.128 176.870 -0.025 0.000 0.998 11 L CA -0.759 54.052 54.840 -0.048 0.000 0.820 11 L CB 0.513 42.537 42.059 -0.059 0.000 1.270 11 L HN 0.530 nan 8.230 nan 0.000 0.415 12 N N 2.373 121.056 118.700 -0.028 0.000 2.816 12 N HA 0.610 5.348 4.740 -0.002 0.000 0.236 12 N C -0.792 174.702 175.510 -0.026 0.000 1.076 12 N CA -0.159 52.879 53.050 -0.020 0.000 0.902 12 N CB 1.380 39.856 38.487 -0.018 0.000 1.149 12 N HN 0.871 nan 8.380 nan 0.000 0.506 13 V N 1.145 121.045 119.914 -0.024 0.000 2.435 13 V HA 0.366 4.485 4.120 -0.002 0.000 0.290 13 V C -0.318 175.768 176.094 -0.014 0.000 1.030 13 V CA -1.085 61.199 62.300 -0.027 0.000 0.881 13 V CB 1.491 33.297 31.823 -0.029 0.000 0.983 13 V HN 0.633 nan 8.190 nan 0.000 0.445 14 D N 2.480 122.871 120.400 -0.016 0.000 2.423 14 D HA 0.056 4.695 4.640 -0.002 0.000 0.238 14 D C 1.093 177.400 176.300 0.010 0.000 1.142 14 D CA -0.138 53.860 54.000 -0.002 0.000 0.884 14 D CB 0.997 41.796 40.800 -0.002 0.000 1.199 14 D HN 0.276 nan 8.370 nan 0.000 0.438 15 L N 2.359 123.592 121.223 0.016 0.000 2.046 15 L HA -0.266 4.073 4.340 -0.002 0.000 0.208 15 L C 2.735 179.625 176.870 0.033 0.000 1.077 15 L CA 2.033 56.887 54.840 0.024 0.000 0.747 15 L CB -0.498 41.574 42.059 0.022 0.000 0.896 15 L HN 0.486 nan 8.230 nan 0.000 0.432 16 R N -0.800 119.721 120.500 0.034 0.000 2.081 16 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 16 R C 2.075 178.414 176.300 0.064 0.000 1.131 16 R CA 2.057 58.185 56.100 0.047 0.000 0.960 16 R CB -1.931 28.397 30.300 0.046 0.000 0.856 16 R HN 0.399 nan 8.270 nan 0.000 0.436 17 T N 0.496 115.084 114.554 0.057 0.000 2.708 17 T HA -0.158 4.190 4.350 -0.002 0.000 0.266 17 T C 2.122 176.861 174.700 0.065 0.000 1.037 17 T CA 1.453 63.593 62.100 0.067 0.000 1.146 17 T CB -0.185 68.680 68.868 -0.005 0.000 0.865 17 T HN 0.588 nan 8.240 nan 0.000 0.435 18 Q N 0.435 120.262 119.800 0.045 0.000 2.084 18 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 18 Q C 2.901 178.941 176.000 0.067 0.000 0.978 18 Q CA 1.868 57.701 55.803 0.050 0.000 0.844 18 Q CB -0.250 28.511 28.738 0.038 0.000 0.898 18 Q HN 0.594 nan 8.270 nan 0.000 0.426 19 K N 0.629 121.067 120.400 0.063 0.000 2.057 19 K HA -0.153 4.165 4.320 -0.002 0.000 0.207 19 K C 2.002 178.649 176.600 0.077 0.000 1.049 19 K CA 1.931 58.256 56.287 0.064 0.000 0.931 19 K CB -1.694 30.837 32.500 0.052 0.000 0.714 19 K HN 0.574 nan 8.250 nan 0.000 0.440 20 T N -1.000 113.607 114.554 0.088 0.000 2.746 20 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 20 T C 2.225 177.005 174.700 0.133 0.000 1.039 20 T CA 1.659 63.820 62.100 0.103 0.000 1.142 20 T CB -0.292 68.643 68.868 0.112 0.000 0.866 20 T HN 0.504 nan 8.240 nan 0.000 0.444 21 Q N 1.677 121.564 119.800 0.146 0.000 2.084 21 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 21 Q C 2.243 178.335 176.000 0.153 0.000 0.978 21 Q CA 2.432 58.335 55.803 0.166 0.000 0.844 21 Q CB -1.255 27.567 28.738 0.139 0.000 0.898 21 Q HN 0.596 nan 8.270 nan 0.000 0.426 22 T N 1.143 115.772 114.554 0.124 0.000 2.746 22 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 22 T C 1.468 176.239 174.700 0.117 0.000 1.039 22 T CA 1.662 63.838 62.100 0.126 0.000 1.142 22 T CB -0.153 68.773 68.868 0.098 0.000 0.866 22 T HN 0.436 nan 8.240 nan 0.000 0.444 23 K N 0.726 121.179 120.400 0.087 0.000 2.057 23 K HA -0.004 4.315 4.320 -0.002 0.000 0.207 23 K C 2.109 178.731 176.600 0.038 0.000 1.049 23 K CA 0.830 57.148 56.287 0.052 0.000 0.931 23 K CB -0.394 32.130 32.500 0.040 0.000 0.714 23 K HN 0.141 nan 8.250 nan 0.000 0.440 24 L N 0.437 121.709 121.223 0.082 0.000 2.017 24 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 24 L C 2.374 179.282 176.870 0.064 0.000 1.073 24 L CA 1.595 56.478 54.840 0.073 0.000 0.745 24 L CB -0.940 41.218 42.059 0.164 0.000 0.894 24 L HN 0.154 nan 8.230 nan 0.000 0.432 25 Y N 0.147 120.457 120.300 0.016 0.000 2.274 25 Y HA -0.248 4.301 4.550 -0.002 0.000 0.290 25 Y C 2.515 178.406 175.900 -0.016 0.000 1.145 25 Y CA 1.966 60.076 58.100 0.016 0.000 1.203 25 Y CB -0.454 38.025 38.460 0.031 0.000 0.984 25 Y HN 0.161 nan 8.280 nan 0.000 0.533 26 T N -0.345 114.169 114.554 -0.067 0.000 2.746 26 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 26 T C 2.032 176.577 174.700 -0.257 0.000 1.039 26 T CA 1.863 63.879 62.100 -0.141 0.000 1.142 26 T CB -0.689 68.153 68.868 -0.043 0.000 0.866 26 T HN 0.222 nan 8.240 nan 0.000 0.444 27 V N 1.446 121.176 119.914 -0.307 0.000 2.343 27 V HA -0.104 4.015 4.120 -0.002 0.000 0.247 27 V C 2.488 178.147 176.094 -0.725 0.000 1.051 27 V CA 1.368 63.318 62.300 -0.583 0.000 1.036 27 V CB -0.855 30.567 31.823 -0.670 0.000 0.654 27 V HN 0.413 nan 8.190 nan 0.000 0.451 28 L N -0.235 120.726 121.223 -0.436 0.000 2.046 28 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 28 L C 2.699 179.455 176.870 -0.189 0.000 1.077 28 L CA 1.895 56.642 54.840 -0.154 0.000 0.747 28 L CB -0.457 41.586 42.059 -0.026 0.000 0.896 28 L HN 0.415 nan 8.230 nan 0.000 0.432 29 E N 0.176 120.098 120.200 -0.463 0.000 2.077 29 E HA -0.288 4.061 4.350 -0.002 0.000 0.193 29 E C 2.306 178.813 176.600 -0.155 0.000 0.989 29 E CA 1.290 57.463 56.400 -0.378 0.000 0.800 29 E CB 0.074 29.510 29.700 -0.440 0.000 0.746 29 E HN 0.299 nan 8.360 nan 0.000 0.452 30 R N -0.193 120.226 120.500 -0.136 0.000 2.075 30 R HA -0.103 4.235 4.340 -0.002 0.000 0.232 30 R C 2.162 178.551 176.300 0.149 0.000 1.126 30 R CA 1.363 57.458 56.100 -0.009 0.000 0.963 30 R CB -0.434 29.863 30.300 -0.004 0.000 0.858 30 R HN 0.210 nan 8.270 nan 0.000 0.435 31 F N -0.323 119.587 119.950 -0.067 0.000 2.171 31 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 31 F C 2.282 178.001 175.800 -0.135 0.000 1.090 31 F CA 0.834 58.830 58.000 -0.008 0.000 1.293 31 F CB -0.310 38.783 39.000 0.155 0.000 1.013 31 F HN 0.150 nan 8.300 nan 0.000 0.486 32 Y N 0.650 120.694 120.300 -0.427 0.000 2.181 32 Y HA -0.211 4.337 4.550 -0.002 0.000 0.288 32 Y C 2.179 177.783 175.900 -0.494 0.000 1.146 32 Y CA 1.260 58.712 58.100 -1.079 0.000 1.164 32 Y CB -0.604 36.912 38.460 -1.572 0.000 0.982 32 Y HN -0.201 nan 8.280 nan 0.000 0.515 33 V N 1.085 120.715 119.914 -0.473 0.000 2.490 33 V HA -0.277 3.842 4.120 -0.002 0.000 0.250 33 V C 1.900 177.795 176.094 -0.331 0.000 1.061 33 V CA 2.248 64.297 62.300 -0.418 0.000 1.064 33 V CB -0.556 31.182 31.823 -0.141 0.000 0.670 33 V HN 0.460 nan 8.190 nan 0.000 0.461 34 E N -0.745 119.328 120.200 -0.212 0.000 2.478 34 E HA -0.136 4.212 4.350 -0.002 0.000 0.198 34 E C 0.323 176.818 176.600 -0.175 0.000 1.046 34 E CA 0.466 56.782 56.400 -0.140 0.000 0.870 34 E CB 0.013 29.671 29.700 -0.070 0.000 0.818 34 E HN 0.518 nan 8.360 nan 0.000 0.527 35 D N 0.110 120.327 120.400 -0.304 0.000 3.068 35 D HA -0.162 4.476 4.640 -0.002 0.000 0.218 35 D C -0.220 176.062 176.300 -0.029 0.000 1.145 35 D CA 0.672 54.525 54.000 -0.247 0.000 0.896 35 D CB -1.048 39.652 40.800 -0.166 0.000 1.105 35 D HN 0.211 nan 8.370 nan 0.000 0.423 36 R N 0.315 120.838 120.500 0.040 0.000 2.594 36 R HA 0.269 4.608 4.340 -0.002 0.000 0.272 36 R C 0.488 177.092 176.300 0.507 0.000 1.074 36 R CA 0.227 56.440 56.100 0.187 0.000 1.105 36 R CB 0.471 30.841 30.300 0.116 0.000 1.008 36 R HN 0.005 nan 8.270 nan 0.000 0.472 37 T N 2.446 117.184 114.554 0.306 0.000 2.870 37 T HA 0.002 4.351 4.350 -0.002 0.000 0.300 37 T C 0.904 175.697 174.700 0.154 0.000 0.989 37 T CA -0.367 61.890 62.100 0.262 0.000 1.139 37 T CB 0.419 69.351 68.868 0.106 0.000 0.920 37 T HN 0.488 nan 8.240 nan 0.000 0.537 38 F N 2.597 122.347 119.950 -0.334 0.000 2.146 38 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 38 F C 2.536 178.169 175.800 -0.279 0.000 1.096 38 F CA 2.023 59.630 58.000 -0.656 0.000 1.275 38 F CB -0.584 37.676 39.000 -1.234 0.000 1.008 38 F HN 0.746 nan 8.300 nan 0.000 0.480 39 E N 0.092 120.274 120.200 -0.032 0.000 2.110 39 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 39 E C 2.174 178.708 176.600 -0.109 0.000 0.988 39 E CA 1.447 57.824 56.400 -0.039 0.000 0.804 39 E CB -1.467 28.248 29.700 0.025 0.000 0.745 39 E HN 0.583 nan 8.360 nan 0.000 0.458 40 S N -0.073 115.576 115.700 -0.085 0.000 2.382 40 S HA -0.011 4.458 4.470 -0.002 0.000 0.228 40 S C 1.237 175.768 174.600 -0.115 0.000 1.027 40 S CA 0.487 58.642 58.200 -0.075 0.000 0.991 40 S CB -0.656 62.520 63.200 -0.040 0.000 0.823 40 S HN 0.538 nan 8.310 nan 0.000 0.469 41 I N 3.031 123.497 120.570 -0.174 0.000 2.752 41 I HA 0.113 4.282 4.170 -0.002 0.000 0.287 41 I C 0.402 176.424 176.117 -0.157 0.000 1.188 41 I CA -0.033 61.178 61.300 -0.148 0.000 1.427 41 I CB 0.553 38.459 38.000 -0.157 0.000 1.365 41 I HN 0.429 nan 8.210 nan 0.000 0.585 42 S N 5.415 121.060 115.700 -0.092 0.000 2.568 42 S HA 0.535 5.004 4.470 -0.002 0.000 0.293 42 S C 0.739 175.268 174.600 -0.119 0.000 1.089 42 S CA -0.936 57.208 58.200 -0.094 0.000 0.945 42 S CB 1.947 65.109 63.200 -0.064 0.000 1.077 42 S HN 0.521 nan 8.310 nan 0.000 0.485 43 I N 1.002 121.468 120.570 -0.174 0.000 2.286 43 I HA -0.149 4.019 4.170 -0.002 0.000 0.248 43 I C 2.671 178.613 176.117 -0.291 0.000 1.115 43 I CA 1.189 62.273 61.300 -0.360 0.000 1.392 43 I CB -0.456 37.267 38.000 -0.462 0.000 1.065 43 I HN 0.798 nan 8.210 nan 0.000 0.418 44 K N 1.132 121.441 120.400 -0.151 0.000 2.026 44 K HA -0.268 4.051 4.320 -0.002 0.000 0.208 44 K C 1.875 178.432 176.600 -0.072 0.000 1.048 44 K CA 2.107 58.334 56.287 -0.101 0.000 0.929 44 K CB -0.194 32.279 32.500 -0.045 0.000 0.713 44 K HN 0.174 nan 8.250 nan 0.000 0.439 45 D N 0.912 121.289 120.400 -0.037 0.000 2.117 45 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 45 D C 2.054 178.408 176.300 0.090 0.000 0.987 45 D CA 0.803 54.820 54.000 0.030 0.000 0.829 45 D CB -0.082 40.739 40.800 0.034 0.000 0.961 45 D HN 0.208 nan 8.370 nan 0.000 0.460 46 L N 0.161 121.408 121.223 0.040 0.000 2.017 46 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 46 L C 2.459 179.253 176.870 -0.127 0.000 1.073 46 L CA 1.710 56.524 54.840 -0.044 0.000 0.745 46 L CB -0.708 41.254 42.059 -0.162 0.000 0.894 46 L HN 0.128 nan 8.230 nan 0.000 0.432 47 C N 0.137 119.326 119.300 -0.184 0.000 2.446 47 C HA -0.087 4.372 4.460 -0.002 0.000 0.277 47 C C 3.090 178.034 174.990 -0.076 0.000 1.275 47 C CA 1.100 60.024 59.018 -0.156 0.000 1.727 47 C CB -1.504 26.105 27.740 -0.218 0.000 2.010 47 C HN 0.739 nan 8.230 nan 0.000 0.486 48 E N -0.004 120.165 120.200 -0.051 0.000 2.110 48 E HA -0.271 4.077 4.350 -0.002 0.000 0.193 48 E C 1.728 178.330 176.600 0.002 0.000 0.988 48 E CA 1.697 58.086 56.400 -0.018 0.000 0.804 48 E CB -0.619 29.077 29.700 -0.007 0.000 0.745 48 E HN 0.690 nan 8.360 nan 0.000 0.458 49 Q N -0.866 118.949 119.800 0.024 0.000 2.187 49 Q HA 0.285 4.624 4.340 -0.002 0.000 0.199 49 Q C 2.107 178.098 176.000 -0.015 0.000 0.957 49 Q CA 1.443 57.274 55.803 0.047 0.000 0.857 49 Q CB -0.076 28.761 28.738 0.164 0.000 0.929 49 Q HN 0.536 nan 8.270 nan 0.000 0.453 50 A N -0.588 122.199 122.820 -0.054 0.000 2.218 50 A HA 0.380 4.699 4.320 -0.002 0.000 0.209 50 A C 1.005 178.570 177.584 -0.031 0.000 1.168 50 A CA 0.831 52.829 52.037 -0.066 0.000 0.804 50 A CB -0.588 18.355 19.000 -0.095 0.000 0.834 50 A HN 0.370 nan 8.150 nan 0.000 0.482 51 R N -1.175 119.311 120.500 -0.024 0.000 3.422 51 R HA -0.072 4.266 4.340 -0.002 0.000 0.267 51 R C -0.188 176.108 176.300 -0.007 0.000 1.074 51 R CA 1.134 57.227 56.100 -0.011 0.000 0.718 51 R CB -3.242 27.056 30.300 -0.003 0.000 1.157 51 R HN 0.823 nan 8.270 nan 0.000 0.440 52 V N 0.346 120.251 119.914 -0.016 0.000 2.769 52 V HA 0.714 4.833 4.120 -0.002 0.000 0.312 52 V C 0.956 177.041 176.094 -0.016 0.000 1.061 52 V CA -0.232 62.066 62.300 -0.003 0.000 0.931 52 V CB 2.126 33.962 31.823 0.020 0.000 1.010 52 V HN 0.823 nan 8.190 nan 0.000 0.433 53 S N 3.259 118.955 115.700 -0.008 0.000 2.525 53 S HA 0.091 4.559 4.470 -0.002 0.000 0.285 53 S C 1.425 176.014 174.600 -0.019 0.000 1.283 53 S CA -0.175 58.020 58.200 -0.009 0.000 1.072 53 S CB 0.232 63.430 63.200 -0.003 0.000 0.867 53 S HN 0.700 nan 8.310 nan 0.000 0.492 54 R N 4.184 124.667 120.500 -0.027 0.000 2.148 54 R HA -0.024 4.315 4.340 -0.002 0.000 0.227 54 R C 2.340 178.649 176.300 0.014 0.000 1.103 54 R CA 1.213 57.274 56.100 -0.065 0.000 0.983 54 R CB -0.742 29.524 30.300 -0.057 0.000 0.874 54 R HN 0.653 nan 8.270 nan 0.000 0.451 55 A N 1.400 124.258 122.820 0.063 0.000 1.908 55 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 55 A C 2.203 179.817 177.584 0.051 0.000 1.181 55 A CA 1.979 54.080 52.037 0.106 0.000 0.627 55 A CB -0.927 18.116 19.000 0.072 0.000 0.818 55 A HN 0.291 nan 8.150 nan 0.000 0.445 56 T N -1.033 113.505 114.554 -0.026 0.000 2.788 56 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 56 T C 1.563 176.068 174.700 -0.325 0.000 1.044 56 T CA 1.520 63.518 62.100 -0.170 0.000 1.139 56 T CB -0.375 68.405 68.868 -0.147 0.000 0.867 56 T HN 0.525 nan 8.240 nan 0.000 0.454 57 F N 0.769 120.547 119.950 -0.287 0.000 2.102 57 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 57 F C 1.945 177.672 175.800 -0.122 0.000 1.105 57 F CA 1.197 59.061 58.000 -0.226 0.000 1.239 57 F CB -0.370 38.479 39.000 -0.252 0.000 0.991 57 F HN 0.118 nan 8.300 nan 0.000 0.474 58 Y N 0.707 121.086 120.300 0.132 0.000 2.224 58 Y HA -0.139 4.409 4.550 -0.003 0.000 0.289 58 Y C 2.936 178.793 175.900 -0.071 0.000 1.146 58 Y CA 2.033 60.173 58.100 0.066 0.000 1.182 58 Y CB -1.541 37.007 38.460 0.148 0.000 0.983 58 Y HN 0.099 nan 8.280 nan 0.000 0.524 59 R N -0.120 120.421 120.500 0.069 0.000 2.096 59 R HA -0.148 4.190 4.340 -0.002 0.000 0.235 59 R C 1.886 178.247 176.300 0.101 0.000 1.127 59 R CA 2.141 58.292 56.100 0.086 0.000 0.968 59 R CB -1.793 28.576 30.300 0.114 0.000 0.861 59 R HN 0.499 nan 8.270 nan 0.000 0.440 60 H N -0.072 118.800 119.070 -0.330 0.000 2.363 60 H HA 0.106 4.662 4.556 -0.001 0.000 0.301 60 H C 0.385 175.388 175.328 -0.542 0.000 1.074 60 H CA 1.037 56.764 56.048 -0.535 0.000 1.354 60 H CB -0.016 29.244 29.762 -0.837 0.000 1.397 60 H HN 0.881 nan 8.280 nan 0.000 0.516 61 H N -4.068 114.908 119.070 -0.157 0.000 2.974 61 H HA 0.524 5.079 4.556 -0.002 0.000 0.366 61 H C 0.832 176.078 175.328 -0.137 0.000 1.155 61 H CA -0.163 55.778 56.048 -0.177 0.000 1.186 61 H CB 1.773 31.390 29.762 -0.242 0.000 1.799 61 H HN 0.075 nan 8.280 nan 0.000 0.541 62 K N 2.245 122.732 120.400 0.145 0.000 2.057 62 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 62 K C 0.860 177.622 176.600 0.270 0.000 1.050 62 K CA 1.948 58.348 56.287 0.188 0.000 0.935 62 K CB 0.042 32.614 32.500 0.119 0.000 0.715 62 K HN 0.733 nan 8.250 nan 0.000 0.439 63 E N -2.211 118.107 120.200 0.197 0.000 2.392 63 E HA 0.512 4.861 4.350 -0.002 0.000 0.269 63 E C 0.678 177.406 176.600 0.213 0.000 0.924 63 E CA -0.436 56.105 56.400 0.235 0.000 0.784 63 E CB 1.774 31.573 29.700 0.164 0.000 1.292 63 E HN 0.092 nan 8.360 nan 0.000 0.447 64 I N 1.842 122.558 120.570 0.243 0.000 2.335 64 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 64 I C 2.035 178.261 176.117 0.181 0.000 1.129 64 I CA 0.781 62.198 61.300 0.194 0.000 1.402 64 I CB -0.193 37.803 38.000 -0.007 0.000 1.069 64 I HN 0.628 nan 8.210 nan 0.000 0.424 65 I N 0.738 121.453 120.570 0.241 0.000 2.567 65 I HA -0.296 3.873 4.170 -0.002 0.000 0.257 65 I C 2.411 178.595 176.117 0.112 0.000 1.184 65 I CA 1.448 62.901 61.300 0.254 0.000 1.451 65 I CB -0.278 37.845 38.000 0.205 0.000 1.089 65 I HN 0.220 nan 8.210 nan 0.000 0.441 66 Q N -0.457 119.370 119.800 0.044 0.000 2.124 66 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 66 Q C 2.213 178.205 176.000 -0.014 0.000 0.977 66 Q CA 2.013 57.814 55.803 -0.003 0.000 0.850 66 Q CB 0.001 28.729 28.738 -0.017 0.000 0.901 66 Q HN 0.464 nan 8.270 nan 0.000 0.429 67 V N 0.952 120.827 119.914 -0.065 0.000 2.287 67 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 67 V C 2.185 178.345 176.094 0.111 0.000 1.053 67 V CA 1.578 63.898 62.300 0.035 0.000 1.027 67 V CB -0.594 31.293 31.823 0.106 0.000 0.646 67 V HN 0.465 nan 8.190 nan 0.000 0.447 68 I N -0.084 120.573 120.570 0.146 0.000 2.361 68 I HA -0.231 3.938 4.170 -0.002 0.000 0.251 68 I C 2.534 178.652 176.117 0.002 0.000 1.133 68 I CA 1.752 63.120 61.300 0.114 0.000 1.413 68 I CB -0.922 37.154 38.000 0.127 0.000 1.073 68 I HN 0.528 nan 8.210 nan 0.000 0.424 69 E N 1.349 121.556 120.200 0.012 0.000 2.077 69 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 69 E C 2.335 178.918 176.600 -0.028 0.000 0.989 69 E CA 1.398 57.791 56.400 -0.013 0.000 0.800 69 E CB 0.234 29.937 29.700 0.006 0.000 0.746 69 E HN 0.269 nan 8.360 nan 0.000 0.452 70 V N 1.426 121.339 119.914 -0.002 0.000 2.407 70 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 70 V C 2.519 178.578 176.094 -0.058 0.000 1.055 70 V CA 1.537 63.834 62.300 -0.006 0.000 1.049 70 V CB -0.528 31.325 31.823 0.050 0.000 0.662 70 V HN 0.268 nan 8.190 nan 0.000 0.455 71 Q N -0.128 119.597 119.800 -0.126 0.000 2.084 71 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 71 Q C 2.223 178.112 176.000 -0.185 0.000 0.978 71 Q CA 1.812 57.459 55.803 -0.261 0.000 0.844 71 Q CB -0.416 27.948 28.738 -0.623 0.000 0.898 71 Q HN 0.649 nan 8.270 nan 0.000 0.426 72 I N 0.142 120.620 120.570 -0.154 0.000 2.286 72 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 72 I C 2.368 178.427 176.117 -0.097 0.000 1.115 72 I CA 0.796 62.021 61.300 -0.125 0.000 1.392 72 I CB -0.385 37.553 38.000 -0.104 0.000 1.065 72 I HN 0.157 nan 8.210 nan 0.000 0.418 73 L N 0.623 121.796 121.223 -0.082 0.000 2.083 73 L HA -0.206 4.132 4.340 -0.002 0.000 0.209 73 L C 2.857 179.714 176.870 -0.022 0.000 1.083 73 L CA 1.438 56.240 54.840 -0.063 0.000 0.752 73 L CB -0.324 41.700 42.059 -0.057 0.000 0.899 73 L HN 0.230 nan 8.230 nan 0.000 0.433 74 R N -0.443 120.058 120.500 0.001 0.000 2.081 74 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 74 R C 1.213 177.647 176.300 0.224 0.000 1.131 74 R CA 1.401 57.548 56.100 0.080 0.000 0.960 74 R CB -0.335 30.023 30.300 0.096 0.000 0.856 74 R HN 0.503 nan 8.270 nan 0.000 0.436 78 Y N -0.599 119.817 120.300 0.193 0.000 2.337 78 Y HA 0.002 4.551 4.550 -0.001 0.000 0.293 78 Y C 1.759 177.763 175.900 0.173 0.000 1.123 78 Y CA 1.342 59.533 58.100 0.151 0.000 1.201 78 Y CB 0.001 38.530 38.460 0.115 0.000 1.011 78 Y HN 0.234 nan 8.280 nan 0.000 0.545 79 F N 0.633 120.738 119.950 0.258 0.000 2.113 79 F HA -0.225 4.300 4.527 -0.003 0.000 0.297 79 F C 2.355 178.281 175.800 0.210 0.000 1.103 79 F CA 1.765 59.883 58.000 0.196 0.000 1.248 79 F CB -0.526 38.550 39.000 0.127 0.000 0.999 79 F HN -0.110 nan 8.300 nan 0.000 0.475 80 S N 1.169 117.062 115.700 0.323 0.000 2.370 80 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 80 S C 2.085 176.821 174.600 0.226 0.000 1.033 80 S CA 1.570 59.933 58.200 0.271 0.000 1.011 80 S CB -0.895 62.501 63.200 0.327 0.000 0.852 80 S HN 0.447 nan 8.310 nan 0.000 0.457 81 L N 1.644 122.976 121.223 0.182 0.000 1.994 81 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 81 L C 2.681 179.526 176.870 -0.042 0.000 1.071 81 L CA 1.538 56.316 54.840 -0.103 0.000 0.745 81 L CB -0.452 41.471 42.059 -0.226 0.000 0.892 81 L HN 0.350 nan 8.230 nan 0.000 0.431 82 E N -0.921 119.267 120.200 -0.020 0.000 2.160 82 E HA -0.288 4.061 4.350 -0.002 0.000 0.195 82 E C 2.027 178.556 176.600 -0.118 0.000 0.991 82 E CA 1.393 57.754 56.400 -0.065 0.000 0.810 82 E CB -0.286 29.380 29.700 -0.058 0.000 0.742 82 E HN 0.456 nan 8.360 nan 0.000 0.466 83 F N 2.578 122.327 119.950 -0.335 0.000 2.134 83 F HA -0.181 4.345 4.527 -0.003 0.000 0.299 83 F C 1.734 177.448 175.800 -0.143 0.000 1.097 83 F CA 1.491 59.295 58.000 -0.326 0.000 1.264 83 F CB 0.052 38.822 39.000 -0.383 0.000 1.001 83 F HN -0.136 nan 8.300 nan 0.000 0.479 84 D N -0.163 120.213 120.400 -0.039 0.000 2.219 84 D HA -0.163 4.475 4.640 -0.002 0.000 0.205 84 D C 1.750 177.971 176.300 -0.131 0.000 0.970 84 D CA 1.117 55.071 54.000 -0.076 0.000 0.851 84 D CB -0.298 40.515 40.800 0.022 0.000 0.943 84 D HN 0.478 nan 8.370 nan 0.000 0.488 85 Q N 0.063 119.789 119.800 -0.124 0.000 2.280 85 Q HA 0.169 4.507 4.340 -0.002 0.000 0.202 85 Q C 0.456 176.385 176.000 -0.118 0.000 0.903 85 Q CA -0.068 55.675 55.803 -0.100 0.000 0.948 85 Q CB 0.372 29.067 28.738 -0.073 0.000 1.058 85 Q HN 0.428 nan 8.270 nan 0.000 0.493 86 I N -2.921 117.539 120.570 -0.184 0.000 2.530 86 I HA 0.451 4.620 4.170 -0.002 0.000 0.297 86 I C -0.472 175.525 176.117 -0.200 0.000 1.011 86 I CA -1.450 59.745 61.300 -0.175 0.000 1.107 86 I CB 1.442 39.330 38.000 -0.187 0.000 1.285 86 I HN -0.191 nan 8.210 nan 0.000 0.436 87 I N 5.441 125.931 120.570 -0.134 0.000 2.683 87 I HA 0.037 4.206 4.170 -0.002 0.000 0.286 87 I C 0.056 176.081 176.117 -0.153 0.000 1.175 87 I CA 0.187 61.415 61.300 -0.119 0.000 1.429 87 I CB 0.305 38.262 38.000 -0.071 0.000 1.371 87 I HN 0.413 nan 8.210 nan 0.000 0.569 88 L N 7.357 128.481 121.223 -0.166 0.000 2.312 88 L HA 0.316 4.655 4.340 -0.002 0.000 0.287 88 L C 0.261 177.082 176.870 -0.080 0.000 1.091 88 L CA -0.187 54.549 54.840 -0.174 0.000 0.846 88 L CB -0.196 41.751 42.059 -0.187 0.000 1.219 88 L HN 0.748 nan 8.230 nan 0.000 0.439 89 T N -1.783 112.737 114.554 -0.057 0.000 2.896 89 T HA 0.471 4.819 4.350 -0.002 0.000 0.297 89 T C 0.762 175.462 174.700 -0.001 0.000 1.108 89 T CA -0.213 61.874 62.100 -0.023 0.000 1.004 89 T CB 2.018 70.873 68.868 -0.023 0.000 1.159 89 T HN 0.353 nan 8.240 nan 0.000 0.499 90 K N 0.647 121.054 120.400 0.011 0.000 2.026 90 K HA -0.073 4.245 4.320 -0.002 0.000 0.208 90 K C 1.947 178.559 176.600 0.021 0.000 1.048 90 K CA 2.269 58.569 56.287 0.022 0.000 0.929 90 K CB -1.368 31.144 32.500 0.021 0.000 0.713 90 K HN 0.921 nan 8.250 nan 0.000 0.439 91 E N 0.222 120.431 120.200 0.014 0.000 2.110 91 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 91 E C 2.000 178.610 176.600 0.016 0.000 0.988 91 E CA 1.151 57.559 56.400 0.015 0.000 0.804 91 E CB -0.056 29.649 29.700 0.009 0.000 0.745 91 E HN 0.546 nan 8.360 nan 0.000 0.458 92 N N 0.597 119.299 118.700 0.003 0.000 2.084 92 N HA -0.137 4.601 4.740 -0.002 0.000 0.190 92 N C 1.825 177.342 175.510 0.012 0.000 1.030 92 N CA 1.204 54.248 53.050 -0.010 0.000 0.849 92 N CB -0.167 38.292 38.487 -0.046 0.000 1.012 92 N HN 0.275 nan 8.380 nan 0.000 0.423 93 I N 0.759 121.354 120.570 0.041 0.000 2.286 93 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 93 I C 2.096 178.299 176.117 0.142 0.000 1.115 93 I CA 1.064 62.444 61.300 0.133 0.000 1.392 93 I CB -0.787 37.334 38.000 0.202 0.000 1.065 93 I HN 0.247 nan 8.210 nan 0.000 0.418 94 Q N 0.809 120.660 119.800 0.085 0.000 2.084 94 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 94 Q C 2.739 178.788 176.000 0.082 0.000 0.978 94 Q CA 2.744 58.590 55.803 0.071 0.000 0.844 94 Q CB -0.200 28.562 28.738 0.040 0.000 0.898 94 Q HN 0.577 nan 8.270 nan 0.000 0.426 95 R N 0.962 121.501 120.500 0.066 0.000 2.081 95 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 95 R C 1.935 178.287 176.300 0.088 0.000 1.131 95 R CA 1.589 57.725 56.100 0.061 0.000 0.960 95 R CB -1.659 28.664 30.300 0.038 0.000 0.856 95 R HN 0.466 nan 8.270 nan 0.000 0.436 96 L N -0.297 120.992 121.223 0.109 0.000 2.046 96 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 96 L C 2.475 179.505 176.870 0.267 0.000 1.077 96 L CA 1.808 56.735 54.840 0.147 0.000 0.747 96 L CB -0.275 41.845 42.059 0.102 0.000 0.896 96 L HN 0.445 nan 8.230 nan 0.000 0.432 97 I N -0.136 120.619 120.570 0.308 0.000 2.179 97 I HA -0.349 3.820 4.170 -0.002 0.000 0.242 97 I C 2.562 178.781 176.117 0.170 0.000 1.088 97 I CA 1.167 62.641 61.300 0.289 0.000 1.357 97 I CB -0.220 37.894 38.000 0.191 0.000 1.051 97 I HN 0.292 nan 8.210 nan 0.000 0.409 98 L N 0.164 121.456 121.223 0.115 0.000 1.990 98 L HA -0.280 4.059 4.340 -0.002 0.000 0.213 98 L C 2.741 179.655 176.870 0.073 0.000 1.072 98 L CA 1.693 56.573 54.840 0.066 0.000 0.755 98 L CB -0.814 41.275 42.059 0.050 0.000 0.889 98 L HN 0.235 nan 8.230 nan 0.000 0.432 99 R N -0.765 119.789 120.500 0.091 0.000 2.154 99 R HA -0.176 4.162 4.340 -0.002 0.000 0.248 99 R C 2.129 178.493 176.300 0.106 0.000 1.155 99 R CA 1.917 58.069 56.100 0.087 0.000 0.979 99 R CB -0.438 29.915 30.300 0.088 0.000 0.869 99 R HN 0.434 nan 8.270 nan 0.000 0.452 100 T N 0.524 115.168 114.554 0.151 0.000 2.978 100 T HA 0.061 4.410 4.350 -0.002 0.000 0.262 100 T C 1.793 176.600 174.700 0.180 0.000 1.063 100 T CA 0.652 62.865 62.100 0.188 0.000 1.140 100 T CB 0.064 69.092 68.868 0.268 0.000 0.886 100 T HN 0.153 nan 8.240 nan 0.000 0.470 101 I N 0.869 121.497 120.570 0.097 0.000 2.394 101 I HA -0.138 4.031 4.170 -0.002 0.000 0.251 101 I C 2.700 178.793 176.117 -0.041 0.000 1.136 101 I CA 1.082 62.345 61.300 -0.062 0.000 1.425 101 I CB -0.226 37.639 38.000 -0.225 0.000 1.079 101 I HN 0.166 nan 8.210 nan 0.000 0.425 102 Q N 1.030 120.839 119.800 0.014 0.000 2.083 102 Q HA -0.182 4.156 4.340 -0.002 0.000 0.198 102 Q C 2.187 178.223 176.000 0.060 0.000 0.969 102 Q CA 1.488 57.309 55.803 0.030 0.000 0.838 102 Q CB -0.057 28.703 28.738 0.037 0.000 0.900 102 Q HN 0.251 nan 8.270 nan 0.000 0.436 103 K N -0.200 120.246 120.400 0.077 0.000 2.147 103 K HA -0.089 4.229 4.320 -0.002 0.000 0.205 103 K C 0.063 176.719 176.600 0.094 0.000 1.049 103 K CA 1.353 57.683 56.287 0.073 0.000 0.936 103 K CB 0.125 32.663 32.500 0.063 0.000 0.722 103 K HN 0.143 nan 8.250 nan 0.000 0.446 104 N N 0.486 119.280 118.700 0.157 0.000 2.458 104 N HA 0.090 4.828 4.740 -0.002 0.000 0.274 104 N C -2.169 173.529 175.510 0.313 0.000 1.242 104 N CA -1.056 52.121 53.050 0.211 0.000 0.904 104 N CB 1.166 39.795 38.487 0.236 0.000 1.206 104 N HN 0.200 nan 8.380 nan 0.000 0.510 105 P HA -0.158 nan 4.420 nan 0.000 0.217 105 P C 1.384 178.795 177.300 0.186 0.000 1.150 105 P CA 0.630 63.841 63.100 0.186 0.000 0.832 105 P CB 0.470 32.234 31.700 0.107 0.000 0.787 106 L N -0.358 120.949 121.223 0.141 0.000 2.046 106 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 106 L C 2.557 179.473 176.870 0.075 0.000 1.077 106 L CA 1.455 56.357 54.840 0.103 0.000 0.747 106 L CB -1.782 40.343 42.059 0.110 0.000 0.896 106 L HN -0.087 nan 8.230 nan 0.000 0.432 107 L N -1.913 119.371 121.223 0.102 0.000 2.046 107 L HA -0.263 4.076 4.340 -0.002 0.000 0.208 107 L C 2.509 179.281 176.870 -0.163 0.000 1.077 107 L CA 1.655 56.500 54.840 0.008 0.000 0.747 107 L CB -0.389 41.591 42.059 -0.131 0.000 0.896 107 L HN 0.196 nan 8.230 nan 0.000 0.432 108 F N 0.306 120.171 119.950 -0.141 0.000 2.134 108 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 108 F C 2.778 178.376 175.800 -0.337 0.000 1.097 108 F CA 1.361 59.172 58.000 -0.315 0.000 1.264 108 F CB -0.351 38.540 39.000 -0.181 0.000 1.001 108 F HN 0.160 nan 8.300 nan 0.000 0.479 109 Q N -0.443 119.381 119.800 0.040 0.000 2.170 109 Q HA -0.160 4.179 4.340 -0.002 0.000 0.203 109 Q C 2.333 178.169 176.000 -0.273 0.000 0.976 109 Q CA 1.429 57.218 55.803 -0.024 0.000 0.858 109 Q CB -0.338 28.276 28.738 -0.206 0.000 0.907 109 Q HN 0.287 nan 8.270 nan 0.000 0.433 110 V N 0.549 120.275 119.914 -0.313 0.000 2.667 110 V HA -0.192 3.926 4.120 -0.002 0.000 0.252 110 V C 1.942 178.023 176.094 -0.022 0.000 1.065 110 V CA 1.155 63.387 62.300 -0.114 0.000 1.083 110 V CB -0.217 31.624 31.823 0.030 0.000 0.692 110 V HN 0.336 nan 8.190 nan 0.000 0.468 111 I N -0.982 119.425 120.570 -0.272 0.000 2.315 111 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 111 I C 2.096 177.995 176.117 -0.363 0.000 1.117 111 I CA 1.575 62.628 61.300 -0.411 0.000 1.404 111 I CB -0.196 37.379 38.000 -0.709 0.000 1.071 111 I HN 0.244 nan 8.210 nan 0.000 0.419 112 F N -0.862 119.067 119.950 -0.034 0.000 2.179 112 F HA -0.133 4.393 4.527 -0.002 0.000 0.292 112 F C 2.188 178.000 175.800 0.019 0.000 1.089 112 F CA 0.652 58.643 58.000 -0.016 0.000 1.295 112 F CB -1.305 37.707 39.000 0.020 0.000 1.041 112 F HN 0.129 nan 8.300 nan 0.000 0.487 113 W N 1.054 122.378 121.300 0.040 0.000 2.318 113 W HA -0.244 4.415 4.660 -0.002 0.000 0.313 113 W C 2.648 179.079 176.519 -0.147 0.000 1.221 113 W CA 2.213 59.579 57.345 0.034 0.000 1.266 113 W CB -0.838 28.653 29.460 0.052 0.000 1.150 113 W HN -0.072 nan 8.180 nan 0.000 0.496 114 S N 0.042 115.565 115.700 -0.294 0.000 2.365 114 S HA -0.217 4.251 4.470 -0.002 0.000 0.225 114 S C 0.932 174.995 174.600 -0.896 0.000 1.039 114 S CA 2.025 59.615 58.200 -1.016 0.000 1.033 114 S CB -0.307 62.604 63.200 -0.481 0.000 0.887 114 S HN 0.405 nan 8.310 nan 0.000 0.447 115 R N -1.567 118.703 120.500 -0.384 0.000 3.624 115 R HA -0.146 4.193 4.340 -0.002 0.000 0.315 115 R C -0.072 176.105 176.300 -0.205 0.000 1.153 115 R CA 0.522 56.486 56.100 -0.228 0.000 0.827 115 R CB -1.920 28.232 30.300 -0.247 0.000 1.406 115 R HN 0.350 nan 8.270 nan 0.000 0.479 116 A N 0.090 122.783 122.820 -0.212 0.000 2.842 116 A HA 0.267 4.585 4.320 -0.002 0.000 0.298 116 A C 1.112 178.643 177.584 -0.088 0.000 1.293 116 A CA -0.330 51.618 52.037 -0.148 0.000 0.959 116 A CB 0.153 19.057 19.000 -0.160 0.000 1.119 116 A HN 0.333 nan 8.150 nan 0.000 0.564 117 E N 0.403 120.570 120.200 -0.055 0.000 2.047 117 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 117 E C 1.381 178.019 176.600 0.063 0.000 0.987 117 E CA 1.278 57.682 56.400 0.007 0.000 0.799 117 E CB -0.120 29.612 29.700 0.053 0.000 0.752 117 E HN 0.502 nan 8.360 nan 0.000 0.449 118 N N 0.227 118.944 118.700 0.028 0.000 2.453 118 N HA -0.044 4.695 4.740 -0.002 0.000 0.183 118 N C 1.577 177.099 175.510 0.020 0.000 1.041 118 N CA 0.664 53.729 53.050 0.025 0.000 0.900 118 N CB 0.088 38.580 38.487 0.007 0.000 0.961 118 N HN 0.229 nan 8.380 nan 0.000 0.443 119 I N -0.479 120.103 120.570 0.020 0.000 2.406 119 I HA -0.173 3.996 4.170 -0.002 0.000 0.249 119 I C 1.976 178.102 176.117 0.015 0.000 1.122 119 I CA 0.462 61.765 61.300 0.005 0.000 1.431 119 I CB -0.133 37.864 38.000 -0.005 0.000 1.087 119 I HN -0.048 nan 8.210 nan 0.000 0.424 120 F N 1.678 121.567 119.950 -0.102 0.000 2.134 120 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 120 F C 2.171 177.921 175.800 -0.083 0.000 1.097 120 F CA 1.714 59.644 58.000 -0.116 0.000 1.264 120 F CB -0.135 38.783 39.000 -0.137 0.000 1.001 120 F HN -0.107 nan 8.300 nan 0.000 0.479 121 I N 0.498 121.117 120.570 0.082 0.000 2.226 121 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 121 I C 1.918 177.970 176.117 -0.108 0.000 1.100 121 I CA 1.857 63.154 61.300 -0.005 0.000 1.374 121 I CB -0.591 37.439 38.000 0.050 0.000 1.057 121 I HN 0.081 nan 8.210 nan 0.000 0.413 122 D N -0.176 120.172 120.400 -0.086 0.000 2.097 122 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 122 D C 2.290 178.517 176.300 -0.121 0.000 0.984 122 D CA 1.432 55.380 54.000 -0.087 0.000 0.826 122 D CB 0.005 40.770 40.800 -0.058 0.000 0.973 122 D HN 0.090 nan 8.370 nan 0.000 0.460 123 V N 0.022 119.840 119.914 -0.160 0.000 2.307 123 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 123 V C 2.322 178.262 176.094 -0.256 0.000 1.045 123 V CA 0.974 63.162 62.300 -0.187 0.000 1.024 123 V CB -0.609 31.097 31.823 -0.195 0.000 0.651 123 V HN 0.087 nan 8.190 nan 0.000 0.449 124 V N -0.211 119.459 119.914 -0.407 0.000 3.141 124 V HA -0.128 3.991 4.120 -0.002 0.000 0.265 124 V C 2.433 178.362 176.094 -0.275 0.000 1.126 124 V CA 1.971 63.998 62.300 -0.455 0.000 1.141 124 V CB 0.091 31.429 31.823 -0.807 0.000 0.743 124 V HN 0.572 nan 8.190 nan 0.000 0.492 125 S N -0.243 115.336 115.700 -0.202 0.000 2.483 125 S HA 0.096 4.565 4.470 -0.002 0.000 0.221 125 S C 2.034 176.582 174.600 -0.087 0.000 1.030 125 S CA 0.853 58.980 58.200 -0.122 0.000 0.925 125 S CB 0.133 63.270 63.200 -0.105 0.000 0.795 125 S HN 0.595 nan 8.310 nan 0.000 0.511 126 G N 1.358 110.099 108.800 -0.099 0.000 2.408 126 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.217 126 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.217 126 G C 1.419 176.278 174.900 -0.068 0.000 1.150 126 G CA 0.542 45.600 45.100 -0.070 0.000 0.776 126 G HN 0.378 nan 8.290 nan 0.000 0.542 127 E N 0.579 120.714 120.200 -0.108 0.000 2.077 127 E HA -0.043 4.306 4.350 -0.002 0.000 0.193 127 E C 2.639 179.192 176.600 -0.078 0.000 0.989 127 E CA 0.447 56.784 56.400 -0.105 0.000 0.800 127 E CB -0.261 29.346 29.700 -0.155 0.000 0.746 127 E HN 0.502 nan 8.360 nan 0.000 0.452 128 I N 0.943 121.468 120.570 -0.074 0.000 2.286 128 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 128 I C 2.571 178.749 176.117 0.102 0.000 1.115 128 I CA 0.714 62.009 61.300 -0.009 0.000 1.392 128 I CB -0.234 37.768 38.000 0.004 0.000 1.065 128 I HN 0.120 nan 8.210 nan 0.000 0.418 129 L N 1.220 122.503 121.223 0.101 0.000 2.056 129 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 129 L C 2.846 179.782 176.870 0.111 0.000 1.078 129 L CA 1.611 56.567 54.840 0.193 0.000 0.749 129 L CB -0.446 41.688 42.059 0.126 0.000 0.901 129 L HN 0.298 nan 8.230 nan 0.000 0.433 130 R N -0.035 120.488 120.500 0.039 0.000 2.075 130 R HA -0.183 4.156 4.340 -0.002 0.000 0.232 130 R C 2.130 178.429 176.300 -0.001 0.000 1.126 130 R CA 1.505 57.610 56.100 0.008 0.000 0.963 130 R CB -0.202 30.087 30.300 -0.018 0.000 0.858 130 R HN 0.241 nan 8.270 nan 0.000 0.435 131 I N 2.037 122.594 120.570 -0.020 0.000 2.286 131 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 131 I C 2.591 178.707 176.117 -0.003 0.000 1.115 131 I CA 1.689 62.961 61.300 -0.046 0.000 1.392 131 I CB -1.447 36.448 38.000 -0.175 0.000 1.065 131 I HN 0.368 nan 8.210 nan 0.000 0.418 132 S N 1.146 116.863 115.700 0.027 0.000 2.368 132 S HA -0.127 4.342 4.470 -0.002 0.000 0.225 132 S C 2.088 176.648 174.600 -0.068 0.000 1.030 132 S CA 0.937 59.133 58.200 -0.008 0.000 0.999 132 S CB -0.993 62.210 63.200 0.005 0.000 0.844 132 S HN 0.450 nan 8.310 nan 0.000 0.459 133 L N 0.737 121.937 121.223 -0.039 0.000 2.046 133 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 133 L C 2.690 179.545 176.870 -0.026 0.000 1.077 133 L CA 1.157 55.971 54.840 -0.043 0.000 0.747 133 L CB -0.757 41.292 42.059 -0.016 0.000 0.896 133 L HN 0.309 nan 8.230 nan 0.000 0.432 134 L N -0.262 120.958 121.223 -0.005 0.000 2.083 134 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 134 L C 2.274 179.151 176.870 0.012 0.000 1.083 134 L CA 1.023 55.870 54.840 0.011 0.000 0.752 134 L CB -0.377 41.700 42.059 0.030 0.000 0.899 134 L HN 0.206 nan 8.230 nan 0.000 0.433 135 K N 0.197 120.605 120.400 0.014 0.000 2.444 135 K HA 0.089 4.408 4.320 -0.002 0.000 0.193 135 K C 1.187 177.773 176.600 -0.024 0.000 1.024 135 K CA 0.989 57.283 56.287 0.012 0.000 1.077 135 K CB -0.029 32.499 32.500 0.048 0.000 0.833 135 K HN 0.335 nan 8.250 nan 0.000 0.517 136 E N -0.840 119.337 120.200 -0.039 0.000 4.129 136 E HA -0.160 4.189 4.350 -0.002 0.000 0.354 136 E C 0.257 176.802 176.600 -0.091 0.000 0.673 136 E CA 0.914 57.281 56.400 -0.055 0.000 1.347 136 E CB -2.523 27.151 29.700 -0.043 0.000 1.722 136 E HN 0.070 nan 8.360 nan 0.000 0.410 137 V N 1.691 121.530 119.914 -0.126 0.000 2.715 137 V HA 0.594 4.712 4.120 -0.002 0.000 0.299 137 V C 0.933 176.802 176.094 -0.374 0.000 1.054 137 V CA 0.310 62.483 62.300 -0.211 0.000 1.077 137 V CB 1.606 33.305 31.823 -0.207 0.000 0.972 137 V HN 1.228 nan 8.190 nan 0.000 0.484 138 S N 4.421 119.909 115.700 -0.353 0.000 2.605 138 S HA 0.732 5.201 4.470 -0.002 0.000 0.308 138 S C -0.997 173.414 174.600 -0.316 0.000 1.113 138 S CA -0.695 57.298 58.200 -0.344 0.000 1.049 138 S CB 0.838 63.958 63.200 -0.133 0.000 1.001 138 S HN 0.285 nan 8.310 nan 0.000 0.480 139 F N 2.400 122.390 119.950 0.067 0.000 2.375 139 F HA 0.462 4.987 4.527 -0.002 0.000 0.333 139 F C 1.998 177.825 175.800 0.045 0.000 1.104 139 F CA -0.805 57.239 58.000 0.073 0.000 1.149 139 F CB 1.116 40.174 39.000 0.095 0.000 1.190 139 F HN 0.798 nan 8.300 nan 0.000 0.533 140 S N -0.422 115.398 115.700 0.201 0.000 2.336 140 S HA -0.096 4.373 4.470 -0.002 0.000 0.216 140 S C 0.488 175.150 174.600 0.103 0.000 1.032 140 S CA 0.756 59.018 58.200 0.103 0.000 0.973 140 S CB -0.338 62.908 63.200 0.076 0.000 0.888 140 S HN 0.618 nan 8.310 nan 0.000 0.455 141 D N 2.017 122.473 120.400 0.093 0.000 2.339 141 D HA 0.327 4.966 4.640 -0.002 0.000 0.241 141 D C 0.449 176.855 176.300 0.176 0.000 1.183 141 D CA 0.037 54.093 54.000 0.094 0.000 0.859 141 D CB 1.324 42.139 40.800 0.026 0.000 1.067 141 D HN 0.351 nan 8.370 nan 0.000 0.484 142 S N 3.387 119.195 115.700 0.179 0.000 2.622 142 S HA 0.148 4.616 4.470 -0.002 0.000 0.236 142 S C 0.901 175.586 174.600 0.142 0.000 0.956 142 S CA -0.106 58.237 58.200 0.239 0.000 0.971 142 S CB 0.073 63.407 63.200 0.223 0.000 0.782 142 S HN 0.401 nan 8.310 nan 0.000 0.468 143 K N -0.615 119.850 120.400 0.108 0.000 2.474 143 K HA 0.274 4.593 4.320 -0.002 0.000 0.202 143 K C 0.037 176.649 176.600 0.020 0.000 1.248 143 K CA -0.110 56.211 56.287 0.056 0.000 0.946 143 K CB 0.247 32.787 32.500 0.067 0.000 1.102 143 K HN 0.449 nan 8.250 nan 0.000 0.541 147 N N 0.468 119.053 118.700 -0.192 0.000 2.104 147 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 147 N C 1.798 177.156 175.510 -0.254 0.000 1.024 147 N CA 1.664 54.596 53.050 -0.198 0.000 0.853 147 N CB -0.934 37.427 38.487 -0.210 0.000 1.008 147 N HN 0.458 nan 8.380 nan 0.000 0.424 148 C N 0.233 119.276 119.300 -0.430 0.000 2.429 148 C HA -0.036 4.423 4.460 -0.002 0.000 0.277 148 C C 2.485 177.323 174.990 -0.254 0.000 1.262 148 C CA 0.328 59.067 59.018 -0.465 0.000 1.733 148 C CB -1.565 25.773 27.740 -0.670 0.000 2.010 148 C HN 0.259 nan 8.230 nan 0.000 0.483 149 F N 2.023 121.876 119.950 -0.161 0.000 2.171 149 F HA 0.059 4.585 4.527 -0.003 0.000 0.300 149 F C 2.654 178.415 175.800 -0.065 0.000 1.090 149 F CA 1.259 59.198 58.000 -0.102 0.000 1.293 149 F CB -1.254 37.671 39.000 -0.125 0.000 1.013 149 F HN 0.323 nan 8.300 nan 0.000 0.486 150 A N -0.034 122.839 122.820 0.087 0.000 1.972 150 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 150 A C 1.749 179.413 177.584 0.134 0.000 1.169 150 A CA 0.754 52.831 52.037 0.066 0.000 0.635 150 A CB -0.433 18.552 19.000 -0.025 0.000 0.810 150 A HN 0.199 nan 8.150 nan 0.000 0.446 154 L N 0.696 122.015 121.223 0.160 0.000 2.046 154 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 154 L C 2.303 179.212 176.870 0.065 0.000 1.077 154 L CA 1.951 56.828 54.840 0.063 0.000 0.747 154 L CB -0.189 41.915 42.059 0.076 0.000 0.896 154 L HN 0.275 nan 8.230 nan 0.000 0.432 155 S N -0.112 115.615 115.700 0.044 0.000 2.382 155 S HA -0.172 4.297 4.470 -0.002 0.000 0.228 155 S C 1.884 176.461 174.600 -0.039 0.000 1.027 155 S CA 0.887 59.089 58.200 0.004 0.000 0.991 155 S CB -0.166 63.034 63.200 -0.000 0.000 0.823 155 S HN 0.341 nan 8.310 nan 0.000 0.469 156 L N 0.934 122.127 121.223 -0.051 0.000 2.046 156 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 156 L C 2.635 179.413 176.870 -0.154 0.000 1.077 156 L CA 1.444 56.224 54.840 -0.100 0.000 0.747 156 L CB -0.669 41.337 42.059 -0.089 0.000 0.896 156 L HN 0.367 nan 8.230 nan 0.000 0.432 157 A N -0.369 122.319 122.820 -0.220 0.000 1.877 157 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 157 A C 2.431 179.952 177.584 -0.104 0.000 1.186 157 A CA 1.725 53.551 52.037 -0.351 0.000 0.620 157 A CB -0.723 17.792 19.000 -0.808 0.000 0.822 157 A HN 0.509 nan 8.150 nan 0.000 0.443 158 A N -0.534 122.276 122.820 -0.017 0.000 1.877 158 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 158 A C 2.008 179.522 177.584 -0.117 0.000 1.186 158 A CA 2.135 54.096 52.037 -0.127 0.000 0.620 158 A CB -0.483 18.377 19.000 -0.233 0.000 0.822 158 A HN 0.470 nan 8.150 nan 0.000 0.443 159 E N 0.305 120.449 120.200 -0.093 0.000 2.077 159 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 159 E C 1.719 178.294 176.600 -0.042 0.000 0.989 159 E CA 1.228 57.584 56.400 -0.073 0.000 0.800 159 E CB -0.413 29.233 29.700 -0.091 0.000 0.746 159 E HN 0.629 nan 8.360 nan 0.000 0.452 160 I N 0.508 121.039 120.570 -0.064 0.000 2.226 160 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 160 I C 2.683 178.816 176.117 0.027 0.000 1.100 160 I CA 1.623 62.918 61.300 -0.010 0.000 1.374 160 I CB -0.293 37.668 38.000 -0.066 0.000 1.057 160 I HN 0.287 nan 8.210 nan 0.000 0.413 161 Q N 0.797 120.596 119.800 -0.002 0.000 2.050 161 Q HA -0.292 4.047 4.340 -0.002 0.000 0.202 161 Q C 2.288 178.301 176.000 0.021 0.000 0.980 161 Q CA 1.709 57.530 55.803 0.030 0.000 0.840 161 Q CB -0.326 28.450 28.738 0.063 0.000 0.898 161 Q HN 0.453 nan 8.270 nan 0.000 0.424 162 Q N 0.895 120.688 119.800 -0.012 0.000 2.124 162 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 162 Q C 0.393 176.405 176.000 0.021 0.000 0.977 162 Q CA 1.227 57.023 55.803 -0.012 0.000 0.850 162 Q CB -0.102 28.610 28.738 -0.044 0.000 0.901 162 Q HN 0.397 nan 8.270 nan 0.000 0.429 163 S N 1.061 116.794 115.700 0.055 0.000 2.505 163 S HA 0.074 4.543 4.470 -0.002 0.000 0.276 163 S C 0.857 175.485 174.600 0.047 0.000 1.274 163 S CA -0.451 57.796 58.200 0.079 0.000 1.053 163 S CB 0.615 63.934 63.200 0.198 0.000 0.919 163 S HN 0.372 nan 8.310 nan 0.000 0.490 164 N N 3.292 122.002 118.700 0.016 0.000 2.166 164 N HA -0.063 4.676 4.740 -0.002 0.000 0.186 164 N C 0.917 176.402 175.510 -0.042 0.000 1.019 164 N CA 1.346 54.392 53.050 -0.007 0.000 0.856 164 N CB -1.321 37.160 38.487 -0.011 0.000 0.993 164 N HN 0.865 nan 8.380 nan 0.000 0.426 165 K N 1.539 121.891 120.400 -0.079 0.000 2.319 165 K HA 0.215 4.533 4.320 -0.002 0.000 0.265 165 K C -0.630 175.794 176.600 -0.294 0.000 1.000 165 K CA 0.032 56.195 56.287 -0.206 0.000 0.943 165 K CB -0.141 32.184 32.500 -0.291 0.000 0.950 165 K HN 0.228 nan 8.250 nan 0.000 0.485 166 D N -0.776 119.408 120.400 -0.361 0.000 2.481 166 D HA 0.541 5.179 4.640 -0.002 0.000 0.244 166 D C -1.275 174.795 176.300 -0.383 0.000 1.057 166 D CA -0.056 53.791 54.000 -0.256 0.000 0.848 166 D CB 1.147 41.890 40.800 -0.094 0.000 1.388 166 D HN 0.529 nan 8.370 nan 0.000 0.475 167 Y N 0.244 120.544 120.300 -0.001 0.000 2.376 167 Y HA 0.369 4.918 4.550 -0.002 0.000 0.340 167 Y C 0.781 176.683 175.900 0.003 0.000 0.965 167 Y CA -1.118 56.983 58.100 0.002 0.000 1.078 167 Y CB 1.847 40.307 38.460 -0.000 0.000 1.193 167 Y HN 0.245 nan 8.280 nan 0.000 0.452 168 T N -1.193 113.445 114.554 0.140 0.000 2.868 168 T HA 0.119 4.468 4.350 -0.002 0.000 0.292 168 T C 0.940 175.697 174.700 0.095 0.000 1.028 168 T CA -0.354 61.801 62.100 0.091 0.000 1.059 168 T CB 0.678 69.580 68.868 0.058 0.000 0.991 168 T HN 0.819 nan 8.240 nan 0.000 0.531 169 N N 0.773 119.512 118.700 0.065 0.000 2.166 169 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 169 N C 1.026 176.564 175.510 0.046 0.000 1.019 169 N CA 1.317 54.398 53.050 0.052 0.000 0.856 169 N CB -0.112 38.401 38.487 0.043 0.000 0.993 169 N HN 0.656 nan 8.380 nan 0.000 0.426 170 D N 1.055 121.482 120.400 0.045 0.000 2.144 170 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 170 D C 1.979 178.307 176.300 0.046 0.000 0.984 170 D CA 0.965 54.989 54.000 0.039 0.000 0.834 170 D CB -0.159 40.661 40.800 0.033 0.000 0.955 170 D HN 0.349 nan 8.370 nan 0.000 0.465 171 Q N -0.146 119.694 119.800 0.068 0.000 2.084 171 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 171 Q C 2.468 178.508 176.000 0.068 0.000 0.978 171 Q CA 0.727 56.584 55.803 0.090 0.000 0.844 171 Q CB -0.099 28.733 28.738 0.157 0.000 0.898 171 Q HN 0.333 nan 8.270 nan 0.000 0.426 172 L N 0.038 121.290 121.223 0.048 0.000 2.046 172 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 172 L C 2.377 179.248 176.870 0.001 0.000 1.077 172 L CA 0.751 55.585 54.840 -0.009 0.000 0.747 172 L CB -0.546 41.500 42.059 -0.021 0.000 0.896 172 L HN 0.089 nan 8.230 nan 0.000 0.432 173 V N 0.195 120.120 119.914 0.017 0.000 2.343 173 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 173 V C 3.045 179.150 176.094 0.018 0.000 1.051 173 V CA 2.252 64.563 62.300 0.018 0.000 1.036 173 V CB -1.230 30.605 31.823 0.021 0.000 0.654 173 V HN 0.618 nan 8.190 nan 0.000 0.451 174 E N 0.115 120.329 120.200 0.023 0.000 2.051 174 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 174 E C 2.095 178.711 176.600 0.026 0.000 0.991 174 E CA 1.757 58.170 56.400 0.023 0.000 0.799 174 E CB -0.669 29.049 29.700 0.031 0.000 0.748 174 E HN 0.597 nan 8.360 nan 0.000 0.449 175 L N -0.374 120.866 121.223 0.028 0.000 2.017 175 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 175 L C 2.892 179.779 176.870 0.029 0.000 1.073 175 L CA 1.286 56.143 54.840 0.029 0.000 0.745 175 L CB -0.242 41.814 42.059 -0.004 0.000 0.894 175 L HN 0.323 nan 8.230 nan 0.000 0.432 176 I N -0.767 119.811 120.570 0.013 0.000 2.286 176 I HA -0.301 3.867 4.170 -0.002 0.000 0.248 176 I C 2.478 178.618 176.117 0.038 0.000 1.115 176 I CA 1.080 62.394 61.300 0.023 0.000 1.392 176 I CB -0.076 37.933 38.000 0.016 0.000 1.065 176 I HN 0.348 nan 8.210 nan 0.000 0.418 177 Q N 0.637 120.454 119.800 0.028 0.000 2.187 177 Q HA -0.137 4.202 4.340 -0.002 0.000 0.199 177 Q C 2.244 178.250 176.000 0.010 0.000 0.957 177 Q CA 1.769 57.584 55.803 0.020 0.000 0.857 177 Q CB -0.529 28.214 28.738 0.009 0.000 0.929 177 Q HN 0.587 nan 8.270 nan 0.000 0.453 178 E N 0.293 120.506 120.200 0.021 0.000 2.070 178 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 178 E C 1.985 178.639 176.600 0.090 0.000 1.004 178 E CA 1.760 58.172 56.400 0.020 0.000 0.805 178 E CB -1.034 28.717 29.700 0.084 0.000 0.744 178 E HN 0.482 nan 8.360 nan 0.000 0.451 179 A N 0.656 123.566 122.820 0.151 0.000 1.898 179 A HA 0.328 4.646 4.320 -0.002 0.000 0.216 179 A C 2.834 180.526 177.584 0.179 0.000 1.181 179 A CA 2.308 54.478 52.037 0.222 0.000 0.620 179 A CB -0.657 18.424 19.000 0.134 0.000 0.819 179 A HN 1.041 nan 8.150 nan 0.000 0.442 180 A N -0.385 122.496 122.820 0.102 0.000 1.933 180 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 180 A C 2.457 180.074 177.584 0.056 0.000 1.175 180 A CA 2.477 54.565 52.037 0.084 0.000 0.628 180 A CB -0.904 18.137 19.000 0.068 0.000 0.814 180 A HN 0.707 nan 8.150 nan 0.000 0.444 181 R N -1.394 119.101 120.500 -0.008 0.000 2.096 181 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 181 R C 1.848 178.111 176.300 -0.062 0.000 1.127 181 R CA 1.859 57.905 56.100 -0.089 0.000 0.968 181 R CB -1.544 28.623 30.300 -0.221 0.000 0.861 181 R HN 0.538 nan 8.270 nan 0.000 0.440 182 F N -0.010 119.952 119.950 0.020 0.000 2.407 182 F HA 0.247 4.773 4.527 -0.002 0.000 0.299 182 F C 1.784 177.595 175.800 0.018 0.000 1.097 182 F CA 0.261 58.271 58.000 0.017 0.000 1.422 182 F CB 0.208 39.217 39.000 0.014 0.000 1.067 182 F HN 0.047 nan 8.300 nan 0.000 0.539 183 L N -0.519 120.823 121.223 0.197 0.000 2.791 183 L HA 0.181 4.520 4.340 -0.002 0.000 0.239 183 L C 0.397 177.321 176.870 0.090 0.000 1.203 183 L CA 0.203 55.120 54.840 0.128 0.000 1.002 183 L CB -0.095 42.030 42.059 0.110 0.000 1.295 183 L HN 0.115 nan 8.230 nan 0.000 0.504 184 Q N 0.000 119.849 119.800 0.081 0.000 2.315 184 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 184 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 184 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481