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 1rgq_1_B DATA FIRST_RESID 1 DATA SEQUENCE QMGAPITAYA QQTRGLLGCI ITSLTGRDKN QVEGEVQIVS TATQTFLATC DATA SEQUENCE INGVCWTVYH GAGTRTIASP KGPVIQMYTN VDQDLVGWPA PQGSRSLTPC DATA SEQUENCE TCGSSDLYLV TRHADVIPVR RRGDSRGSLL SPRPISYLKG SSGGPLLCPA DATA SEQUENCE GHAVGLFRAA VCTRGVTKAV DFIPVENLET TMRSGS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.036 176.000 0.060 0.000 1.003 1 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2 M N 2.473 122.122 119.600 0.082 0.000 2.611 2 M HA 0.380 4.864 4.480 0.006 0.000 0.361 2 M C 0.845 177.150 176.300 0.007 0.000 1.761 2 M CA 2.419 57.760 55.300 0.068 0.000 1.145 2 M CB -0.783 31.866 32.600 0.083 0.000 2.121 2 M HN 0.863 nan 8.290 nan 0.000 0.465 3 G N 3.164 111.940 108.800 -0.040 0.000 2.641 3 G HA2 0.198 4.161 3.960 0.006 0.000 0.254 3 G HA3 0.198 4.161 3.960 0.006 0.000 0.254 3 G C 0.095 174.968 174.900 -0.045 0.000 1.315 3 G CA -0.316 44.754 45.100 -0.049 0.000 0.907 3 G HN 2.038 nan 8.290 nan 0.000 0.572 4 A N -1.934 120.861 122.820 -0.041 0.000 6.641 4 A HA 0.194 4.517 4.320 0.006 0.000 0.244 4 A C -0.886 176.660 177.584 -0.063 0.000 2.164 4 A CA 1.704 53.717 52.037 -0.040 0.000 0.704 4 A CB -1.929 17.056 19.000 -0.024 0.000 0.982 4 A HN 2.187 nan 8.150 nan 0.000 0.376 5 P HA 0.619 nan 4.420 nan 0.000 0.281 5 P C -0.604 176.637 177.300 -0.098 0.000 1.249 5 P CA -0.404 62.634 63.100 -0.103 0.000 0.810 5 P CB 0.434 32.079 31.700 -0.092 0.000 1.008 6 I N 2.037 122.519 120.570 -0.146 0.000 2.421 6 I HA 0.153 4.327 4.170 0.006 0.000 0.291 6 I C 0.998 177.069 176.117 -0.078 0.000 1.089 6 I CA 0.387 61.621 61.300 -0.109 0.000 1.354 6 I CB 0.100 38.017 38.000 -0.138 0.000 1.413 6 I HN 0.390 nan 8.210 nan 0.000 0.513 7 T N 3.105 117.639 114.554 -0.033 0.000 2.893 7 T HA 0.903 5.256 4.350 0.006 0.000 0.291 7 T C -0.638 174.074 174.700 0.020 0.000 1.028 7 T CA -0.831 61.270 62.100 0.001 0.000 0.995 7 T CB 2.237 71.118 68.868 0.021 0.000 1.051 7 T HN 0.653 nan 8.240 nan 0.000 0.470 8 A N 1.871 124.715 122.820 0.040 0.000 2.572 8 A HA 0.870 5.193 4.320 0.006 0.000 0.295 8 A C -1.521 176.127 177.584 0.107 0.000 1.072 8 A CA -1.193 50.855 52.037 0.018 0.000 0.691 8 A CB 1.274 20.253 19.000 -0.035 0.000 1.291 8 A HN 1.334 nan 8.150 nan 0.000 0.404 9 Y N -1.386 118.918 120.300 0.007 0.000 2.576 9 Y HA 0.883 5.436 4.550 0.005 0.000 0.346 9 Y C -0.238 175.667 175.900 0.007 0.000 1.018 9 Y CA -1.098 57.007 58.100 0.009 0.000 1.050 9 Y CB 1.557 40.021 38.460 0.007 0.000 1.280 9 Y HN 1.090 nan 8.280 nan 0.000 0.474 10 A N 2.124 125.063 122.820 0.199 0.000 2.355 10 A HA 0.711 5.034 4.320 0.006 0.000 0.317 10 A C -1.305 176.374 177.584 0.158 0.000 1.094 10 A CA -0.881 51.215 52.037 0.098 0.000 0.764 10 A CB 1.492 20.526 19.000 0.056 0.000 1.230 10 A HN 0.817 nan 8.150 nan 0.000 0.448 11 Q N 1.046 120.910 119.800 0.107 0.000 2.304 11 Q HA 0.374 4.717 4.340 0.006 0.000 0.270 11 Q C -1.015 175.010 176.000 0.041 0.000 1.035 11 Q CA -0.445 55.417 55.803 0.097 0.000 0.781 11 Q CB 2.654 31.470 28.738 0.131 0.000 1.261 11 Q HN 0.822 nan 8.270 nan 0.000 0.444 12 Q N 1.026 120.845 119.800 0.031 0.000 2.256 12 Q HA 0.229 4.572 4.340 0.006 0.000 0.254 12 Q C 0.291 176.295 176.000 0.005 0.000 0.916 12 Q CA 0.044 55.853 55.803 0.011 0.000 0.932 12 Q CB 0.976 29.721 28.738 0.012 0.000 1.207 12 Q HN 0.832 nan 8.270 nan 0.000 0.426 13 T N 0.833 115.382 114.554 -0.009 0.000 2.990 13 T HA 0.351 4.705 4.350 0.006 0.000 0.250 13 T C 0.530 175.219 174.700 -0.018 0.000 1.041 13 T CA -0.116 61.977 62.100 -0.013 0.000 1.010 13 T CB 0.458 69.314 68.868 -0.021 0.000 1.003 13 T HN 0.473 nan 8.240 nan 0.000 0.499 14 R N -0.221 120.266 120.500 -0.022 0.000 2.740 14 R HA 0.638 4.982 4.340 0.006 0.000 0.273 14 R C -0.354 175.935 176.300 -0.018 0.000 0.998 14 R CA -0.828 55.258 56.100 -0.023 0.000 0.900 14 R CB 2.134 32.414 30.300 -0.034 0.000 1.223 14 R HN 0.304 nan 8.270 nan 0.000 0.466 15 G N 0.574 109.365 108.800 -0.014 0.000 2.531 15 G HA2 0.275 4.238 3.960 0.006 0.000 0.313 15 G HA3 0.275 4.238 3.960 0.006 0.000 0.313 15 G C 0.725 175.619 174.900 -0.010 0.000 1.238 15 G CA -0.670 44.425 45.100 -0.008 0.000 0.994 15 G HN 0.517 nan 8.290 nan 0.000 0.493 16 L N -0.554 120.666 121.223 -0.005 0.000 2.013 16 L HA -0.113 4.230 4.340 0.006 0.000 0.212 16 L C 2.772 179.638 176.870 -0.006 0.000 1.073 16 L CA 1.269 56.107 54.840 -0.004 0.000 0.753 16 L CB -0.136 41.925 42.059 0.003 0.000 0.890 16 L HN 0.489 nan 8.230 nan 0.000 0.432 17 L N -0.228 120.991 121.223 -0.006 0.000 2.093 17 L HA -0.058 4.285 4.340 0.006 0.000 0.208 17 L C 2.308 179.171 176.870 -0.012 0.000 1.085 17 L CA 1.981 56.817 54.840 -0.007 0.000 0.755 17 L CB -0.956 41.100 42.059 -0.005 0.000 0.904 17 L HN 0.197 nan 8.230 nan 0.000 0.435 18 G N -1.542 107.250 108.800 -0.014 0.000 2.408 18 G HA2 -0.316 3.647 3.960 0.006 0.000 0.217 18 G HA3 -0.316 3.647 3.960 0.006 0.000 0.217 18 G C 1.818 176.703 174.900 -0.026 0.000 1.150 18 G CA 0.849 45.938 45.100 -0.019 0.000 0.776 18 G HN 0.559 nan 8.290 nan 0.000 0.542 19 C N 0.325 119.609 119.300 -0.027 0.000 2.446 19 C HA 0.100 4.564 4.460 0.006 0.000 0.277 19 C C 2.855 177.826 174.990 -0.031 0.000 1.275 19 C CA 0.765 59.762 59.018 -0.036 0.000 1.727 19 C CB -1.027 26.692 27.740 -0.035 0.000 2.010 19 C HN 0.450 nan 8.230 nan 0.000 0.486 20 I N 0.875 121.433 120.570 -0.021 0.000 2.226 20 I HA -0.172 4.002 4.170 0.006 0.000 0.245 20 I C 2.380 178.487 176.117 -0.018 0.000 1.100 20 I CA 1.823 63.114 61.300 -0.015 0.000 1.374 20 I CB -0.394 37.601 38.000 -0.008 0.000 1.057 20 I HN 0.330 nan 8.210 nan 0.000 0.413 21 I N 0.037 120.595 120.570 -0.019 0.000 2.226 21 I HA -0.275 3.899 4.170 0.006 0.000 0.245 21 I C 2.594 178.696 176.117 -0.026 0.000 1.100 21 I CA 1.738 63.026 61.300 -0.019 0.000 1.374 21 I CB -0.526 37.463 38.000 -0.018 0.000 1.057 21 I HN 0.244 nan 8.210 nan 0.000 0.413 22 T N -1.319 113.216 114.554 -0.033 0.000 3.118 22 T HA -0.058 4.295 4.350 0.006 0.000 0.260 22 T C 1.917 176.587 174.700 -0.050 0.000 1.139 22 T CA 1.255 63.329 62.100 -0.044 0.000 1.085 22 T CB -0.107 68.731 68.868 -0.051 0.000 0.934 22 T HN 0.273 nan 8.240 nan 0.000 0.518 23 S N -0.195 115.480 115.700 -0.042 0.000 2.406 23 S HA 0.193 4.666 4.470 0.006 0.000 0.224 23 S C 1.832 176.414 174.600 -0.029 0.000 1.030 23 S CA 0.360 58.536 58.200 -0.040 0.000 0.958 23 S CB -0.211 62.971 63.200 -0.029 0.000 0.811 23 S HN 0.592 nan 8.310 nan 0.000 0.489 24 L N 1.209 122.418 121.223 -0.023 0.000 2.209 24 L HA 0.040 4.384 4.340 0.006 0.000 0.207 24 L C 2.851 179.709 176.870 -0.020 0.000 1.094 24 L CA 1.527 56.358 54.840 -0.017 0.000 0.790 24 L CB -1.050 41.002 42.059 -0.011 0.000 0.932 24 L HN 0.475 nan 8.230 nan 0.000 0.447 25 T N -3.433 111.106 114.554 -0.025 0.000 2.978 25 T HA 0.072 4.426 4.350 0.006 0.000 0.262 25 T C 1.633 176.314 174.700 -0.033 0.000 1.063 25 T CA 0.709 62.793 62.100 -0.026 0.000 1.140 25 T CB 0.014 68.866 68.868 -0.026 0.000 0.886 25 T HN 0.437 nan 8.240 nan 0.000 0.470 26 G N 1.427 110.201 108.800 -0.043 0.000 2.155 26 G HA2 -0.303 3.661 3.960 0.006 0.000 0.257 26 G HA3 -0.303 3.661 3.960 0.006 0.000 0.257 26 G C 0.138 174.999 174.900 -0.064 0.000 0.983 26 G CA 0.263 45.329 45.100 -0.057 0.000 0.676 26 G HN 0.795 nan 8.290 nan 0.000 0.528 27 R N 0.462 120.929 120.500 -0.055 0.000 2.246 27 R HA 0.501 4.845 4.340 0.006 0.000 0.332 27 R C -1.489 174.777 176.300 -0.057 0.000 0.974 27 R CA -0.617 55.451 56.100 -0.053 0.000 0.837 27 R CB 0.759 31.035 30.300 -0.040 0.000 1.145 27 R HN 0.102 nan 8.270 nan 0.000 0.467 28 D N 3.044 123.404 120.400 -0.067 0.000 2.454 28 D HA 0.163 4.807 4.640 0.006 0.000 0.247 28 D C 0.015 176.279 176.300 -0.058 0.000 1.129 28 D CA -0.425 53.534 54.000 -0.068 0.000 0.877 28 D CB 1.252 41.998 40.800 -0.091 0.000 1.082 28 D HN 0.267 nan 8.370 nan 0.000 0.537 29 K N 2.041 122.413 120.400 -0.046 0.000 2.418 29 K HA 0.101 4.425 4.320 0.006 0.000 0.195 29 K C 0.146 176.724 176.600 -0.036 0.000 1.035 29 K CA -0.041 56.223 56.287 -0.038 0.000 1.003 29 K CB -0.232 32.249 32.500 -0.031 0.000 0.793 29 K HN 0.482 nan 8.250 nan 0.000 0.494 30 N N 1.856 120.532 118.700 -0.040 0.000 2.441 30 N HA -0.068 4.676 4.740 0.006 0.000 0.251 30 N C 0.031 175.520 175.510 -0.035 0.000 1.242 30 N CA 0.197 53.226 53.050 -0.036 0.000 0.898 30 N CB 0.520 38.983 38.487 -0.039 0.000 1.100 30 N HN 0.055 nan 8.380 nan 0.000 0.443 31 Q N 1.864 121.648 119.800 -0.026 0.000 2.314 31 Q HA 0.256 4.600 4.340 0.006 0.000 0.258 31 Q C -1.061 174.924 176.000 -0.024 0.000 0.954 31 Q CA -0.382 55.407 55.803 -0.022 0.000 0.890 31 Q CB 1.108 29.839 28.738 -0.013 0.000 1.210 31 Q HN 0.413 nan 8.270 nan 0.000 0.410 32 V N 3.410 123.308 119.914 -0.026 0.000 2.513 32 V HA 0.573 4.696 4.120 0.006 0.000 0.299 32 V C -1.115 174.968 176.094 -0.017 0.000 1.035 32 V CA -0.164 62.119 62.300 -0.029 0.000 0.889 32 V CB 1.805 33.603 31.823 -0.043 0.000 0.988 32 V HN 0.986 nan 8.190 nan 0.000 0.440 33 E N 3.320 123.510 120.200 -0.017 0.000 2.456 33 E HA 0.750 5.104 4.350 0.006 0.000 0.276 33 E C -0.196 176.388 176.600 -0.026 0.000 0.981 33 E CA -0.350 56.043 56.400 -0.011 0.000 0.814 33 E CB 2.123 31.826 29.700 0.003 0.000 1.382 33 E HN 1.506 nan 8.360 nan 0.000 0.459 34 G N 0.729 109.511 108.800 -0.030 0.000 2.796 34 G HA2 -0.241 3.723 3.960 0.006 0.000 0.571 34 G HA3 -0.241 3.723 3.960 0.006 0.000 0.571 34 G C -0.040 174.844 174.900 -0.027 0.000 1.370 34 G CA 0.147 45.216 45.100 -0.052 0.000 0.856 34 G HN 0.552 nan 8.290 nan 0.000 0.538 35 E N -1.392 118.791 120.200 -0.030 0.000 2.201 35 E HA 0.301 4.655 4.350 0.006 0.000 0.193 35 E C 1.108 177.718 176.600 0.017 0.000 0.957 35 E CA 1.020 57.423 56.400 0.005 0.000 0.858 35 E CB 0.440 30.145 29.700 0.009 0.000 0.816 35 E HN 0.587 nan 8.360 nan 0.000 0.475 36 V N 2.430 122.338 119.914 -0.010 0.000 2.435 36 V HA 0.306 4.430 4.120 0.006 0.000 0.290 36 V C -0.434 175.647 176.094 -0.020 0.000 1.030 36 V CA -0.918 61.384 62.300 0.003 0.000 0.881 36 V CB 1.496 33.316 31.823 -0.004 0.000 0.983 36 V HN 0.052 nan 8.190 nan 0.000 0.445 37 Q N 3.996 123.792 119.800 -0.007 0.000 2.312 37 Q HA 0.582 4.926 4.340 0.006 0.000 0.263 37 Q C -0.703 175.259 176.000 -0.063 0.000 0.995 37 Q CA -0.523 55.256 55.803 -0.040 0.000 0.853 37 Q CB 2.847 31.559 28.738 -0.042 0.000 1.300 37 Q HN 0.690 nan 8.270 nan 0.000 0.448 38 I N 2.972 123.489 120.570 -0.088 0.000 2.322 38 I HA 0.171 4.344 4.170 0.006 0.000 0.292 38 I C 0.478 176.487 176.117 -0.180 0.000 1.060 38 I CA -0.739 60.492 61.300 -0.116 0.000 1.309 38 I CB 0.506 38.453 38.000 -0.089 0.000 1.415 38 I HN 0.269 nan 8.210 nan 0.000 0.492 39 V N 2.464 122.197 119.914 -0.301 0.000 2.850 39 V HA 0.817 4.940 4.120 0.006 0.000 0.315 39 V C -0.129 175.661 176.094 -0.505 0.000 1.064 39 V CA -0.390 61.652 62.300 -0.429 0.000 0.979 39 V CB 1.806 33.311 31.823 -0.531 0.000 1.039 39 V HN 0.700 nan 8.190 nan 0.000 0.452 40 S N 0.289 115.773 115.700 -0.361 0.000 2.570 40 S HA 0.669 5.142 4.470 0.006 0.000 0.270 40 S C 0.146 174.692 174.600 -0.090 0.000 1.149 40 S CA 0.167 58.249 58.200 -0.197 0.000 0.837 40 S CB 2.110 65.248 63.200 -0.104 0.000 1.124 40 S HN 1.491 nan 8.310 nan 0.000 0.465 41 T N 0.237 114.804 114.554 0.023 0.000 3.145 41 T HA 0.641 4.994 4.350 0.006 0.000 0.281 41 T C 1.081 175.802 174.700 0.036 0.000 1.003 41 T CA 0.798 62.929 62.100 0.051 0.000 0.901 41 T CB 0.271 69.214 68.868 0.125 0.000 1.112 41 T HN 1.855 nan 8.240 nan 0.000 0.535 42 A N 0.894 123.727 122.820 0.022 0.000 1.729 42 A HA -0.295 4.029 4.320 0.006 0.000 0.223 42 A C 1.883 179.488 177.584 0.035 0.000 0.557 42 A CA 2.083 54.131 52.037 0.018 0.000 1.140 42 A CB -2.522 16.485 19.000 0.012 0.000 1.438 42 A HN 0.817 nan 8.150 nan 0.000 0.713 43 T N -0.260 114.323 114.554 0.049 0.000 2.812 43 T HA 0.159 4.512 4.350 0.006 0.000 0.264 43 T C 0.775 175.522 174.700 0.078 0.000 1.042 43 T CA 2.129 64.262 62.100 0.054 0.000 1.140 43 T CB -0.177 68.720 68.868 0.049 0.000 0.870 43 T HN 0.771 nan 8.240 nan 0.000 0.445 44 Q N 0.759 120.631 119.800 0.120 0.000 2.353 44 Q HA 0.542 4.885 4.340 0.006 0.000 0.268 44 Q C -1.155 174.994 176.000 0.248 0.000 1.045 44 Q CA -0.582 55.330 55.803 0.183 0.000 0.811 44 Q CB 2.267 31.130 28.738 0.208 0.000 1.305 44 Q HN 0.168 nan 8.270 nan 0.000 0.447 45 T N 2.301 116.996 114.554 0.236 0.000 2.824 45 T HA 0.765 5.118 4.350 0.006 0.000 0.282 45 T C -1.173 173.691 174.700 0.274 0.000 0.993 45 T CA -0.403 61.787 62.100 0.150 0.000 0.967 45 T CB 0.327 69.219 68.868 0.039 0.000 0.960 45 T HN 0.539 nan 8.240 nan 0.000 0.441 46 F N 3.342 123.303 119.950 0.019 0.000 3.305 46 F HA 0.883 5.413 4.527 0.004 0.000 0.330 46 F C -2.040 173.777 175.800 0.028 0.000 1.233 46 F CA -1.414 56.602 58.000 0.026 0.000 0.962 46 F CB 0.590 39.608 39.000 0.030 0.000 1.540 46 F HN 0.381 nan 8.300 nan 0.000 0.524 47 L N 1.168 122.507 121.223 0.192 0.000 2.323 47 L HA 0.897 5.241 4.340 0.006 0.000 0.265 47 L C -0.750 176.219 176.870 0.164 0.000 1.012 47 L CA -1.130 53.767 54.840 0.094 0.000 0.820 47 L CB 1.802 43.934 42.059 0.122 0.000 1.334 47 L HN 0.979 nan 8.230 nan 0.000 0.427 48 A N 0.321 123.211 122.820 0.116 0.000 2.427 48 A HA 0.809 5.132 4.320 0.006 0.000 0.298 48 A C -0.936 176.750 177.584 0.170 0.000 1.036 48 A CA -0.421 51.734 52.037 0.196 0.000 0.701 48 A CB 1.283 20.412 19.000 0.214 0.000 1.250 48 A HN 0.581 nan 8.150 nan 0.000 0.412 49 T N 1.030 115.718 114.554 0.223 0.000 2.856 49 T HA 0.453 4.807 4.350 0.006 0.000 0.283 49 T C -0.465 174.392 174.700 0.261 0.000 1.008 49 T CA -0.281 61.937 62.100 0.197 0.000 0.997 49 T CB 1.008 69.977 68.868 0.168 0.000 0.992 49 T HN 0.675 nan 8.240 nan 0.000 0.454 50 C N 3.953 123.368 119.300 0.191 0.000 2.246 50 C HA 0.629 5.092 4.460 0.006 0.000 0.329 50 C C 0.128 175.246 174.990 0.212 0.000 1.221 50 C CA -0.777 58.361 59.018 0.199 0.000 1.697 50 C CB -1.890 25.919 27.740 0.114 0.000 2.312 50 C HN 0.729 nan 8.230 nan 0.000 0.509 51 I N 4.287 125.056 120.570 0.330 0.000 2.478 51 I HA 0.348 4.521 4.170 0.006 0.000 0.287 51 I C -0.274 176.036 176.117 0.322 0.000 1.042 51 I CA -0.140 61.319 61.300 0.265 0.000 1.067 51 I CB 1.374 39.490 38.000 0.193 0.000 1.233 51 I HN 0.595 nan 8.210 nan 0.000 0.431 52 N N 4.754 123.565 118.700 0.185 0.000 2.754 52 N HA -0.179 4.564 4.740 0.006 0.000 0.248 52 N C 0.849 176.447 175.510 0.148 0.000 1.093 52 N CA 1.348 54.493 53.050 0.159 0.000 0.699 52 N CB -1.039 37.557 38.487 0.181 0.000 1.016 52 N HN 1.209 nan 8.380 nan 0.000 0.552 53 G N -2.194 106.674 108.800 0.114 0.000 2.162 53 G HA2 -0.226 3.737 3.960 0.006 0.000 0.260 53 G HA3 -0.226 3.737 3.960 0.006 0.000 0.260 53 G C -0.006 174.925 174.900 0.052 0.000 0.976 53 G CA 0.737 45.882 45.100 0.075 0.000 0.655 53 G HN 1.259 nan 8.290 nan 0.000 0.533 54 V N -0.304 119.641 119.914 0.053 0.000 2.709 54 V HA 0.691 4.814 4.120 0.006 0.000 0.308 54 V C 0.323 176.311 176.094 -0.177 0.000 1.062 54 V CA -0.576 61.645 62.300 -0.132 0.000 0.901 54 V CB 1.748 33.389 31.823 -0.302 0.000 1.003 54 V HN 0.902 nan 8.190 nan 0.000 0.425 55 C N 8.422 127.656 119.300 -0.111 0.000 2.322 55 C HA 0.633 5.097 4.460 0.006 0.000 0.343 55 C C -0.401 174.630 174.990 0.069 0.000 1.190 55 C CA -0.712 58.359 59.018 0.089 0.000 1.704 55 C CB -1.517 26.349 27.740 0.211 0.000 2.293 55 C HN 0.850 nan 8.230 nan 0.000 0.523 56 W N 4.152 125.551 121.300 0.165 0.000 2.516 56 W HA 0.665 5.328 4.660 0.005 0.000 0.343 56 W C 0.593 177.178 176.519 0.110 0.000 1.094 56 W CA -0.251 57.145 57.345 0.085 0.000 1.250 56 W CB 1.423 30.917 29.460 0.056 0.000 1.308 56 W HN 0.621 nan 8.180 nan 0.000 0.588 57 T N -0.225 114.519 114.554 0.316 0.000 2.693 57 T HA 0.413 4.766 4.350 0.006 0.000 0.304 57 T C -1.218 173.555 174.700 0.122 0.000 1.471 57 T CA -0.760 61.491 62.100 0.252 0.000 0.993 57 T CB 0.382 69.488 68.868 0.397 0.000 1.554 57 T HN 0.417 nan 8.240 nan 0.000 0.496 58 V N 2.156 122.078 119.914 0.014 0.000 2.649 58 V HA 0.420 4.543 4.120 0.006 0.000 0.292 58 V C 1.038 177.011 176.094 -0.201 0.000 1.055 58 V CA -0.305 61.886 62.300 -0.181 0.000 1.023 58 V CB 0.474 31.953 31.823 -0.573 0.000 0.992 58 V HN 0.927 nan 8.190 nan 0.000 0.480 59 Y N 3.716 123.899 120.300 -0.196 0.000 2.314 59 Y HA -0.142 4.412 4.550 0.007 0.000 0.293 59 Y C 2.477 178.302 175.900 -0.125 0.000 1.129 59 Y CA 2.111 60.139 58.100 -0.120 0.000 1.201 59 Y CB -0.237 38.194 38.460 -0.049 0.000 0.999 59 Y HN 0.912 nan 8.280 nan 0.000 0.541 60 H N -2.541 116.465 119.070 -0.105 0.000 2.545 60 H HA 0.087 4.646 4.556 0.005 0.000 0.282 60 H C 1.788 176.915 175.328 -0.335 0.000 1.020 60 H CA 0.999 56.933 56.048 -0.189 0.000 1.243 60 H CB -0.257 29.440 29.762 -0.110 0.000 1.377 60 H HN 0.460 nan 8.280 nan 0.000 0.581 61 G N 0.335 108.759 108.800 -0.626 0.000 2.662 61 G HA2 0.182 4.146 3.960 0.006 0.000 0.207 61 G HA3 0.182 4.146 3.960 0.006 0.000 0.207 61 G C 1.770 176.437 174.900 -0.388 0.000 1.154 61 G CA 0.456 45.012 45.100 -0.906 0.000 0.837 61 G HN 0.501 nan 8.290 nan 0.000 0.580 62 A N -0.236 122.496 122.820 -0.146 0.000 2.030 62 A HA 0.506 4.830 4.320 0.006 0.000 0.215 62 A C 1.950 179.497 177.584 -0.060 0.000 1.164 62 A CA 1.539 53.672 52.037 0.160 0.000 0.697 62 A CB -0.708 18.524 19.000 0.388 0.000 0.827 62 A HN 1.737 nan 8.150 nan 0.000 0.457 63 G N -0.579 107.979 108.800 -0.403 0.000 2.556 63 G HA2 -0.328 3.635 3.960 0.006 0.000 0.283 63 G HA3 -0.328 3.635 3.960 0.006 0.000 0.283 63 G C 0.739 175.470 174.900 -0.281 0.000 1.177 63 G CA 1.430 46.132 45.100 -0.663 0.000 0.978 63 G HN 1.313 nan 8.290 nan 0.000 0.554 64 T N -0.901 113.616 114.554 -0.062 0.000 3.214 64 T HA 0.539 4.893 4.350 0.006 0.000 0.264 64 T C 0.942 175.707 174.700 0.108 0.000 1.012 64 T CA 0.360 62.508 62.100 0.081 0.000 0.901 64 T CB 0.146 69.085 68.868 0.119 0.000 1.070 64 T HN 0.698 nan 8.240 nan 0.000 0.561 65 R N 2.033 122.615 120.500 0.137 0.000 2.774 65 R HA 0.440 4.784 4.340 0.006 0.000 0.269 65 R C 0.685 177.192 176.300 0.344 0.000 1.068 65 R CA -0.065 56.153 56.100 0.196 0.000 1.180 65 R CB 0.277 30.689 30.300 0.186 0.000 1.077 65 R HN 0.462 nan 8.270 nan 0.000 0.513 66 T N -1.450 113.232 114.554 0.214 0.000 2.927 66 T HA 0.490 4.843 4.350 0.006 0.000 0.281 66 T C 0.224 174.857 174.700 -0.112 0.000 0.998 66 T CA -0.837 61.357 62.100 0.157 0.000 1.019 66 T CB 1.049 69.946 68.868 0.048 0.000 1.061 66 T HN 0.439 nan 8.240 nan 0.000 0.518 67 I N 1.148 121.440 120.570 -0.463 0.000 2.460 67 I HA 0.599 4.772 4.170 0.006 0.000 0.298 67 I C 0.217 176.103 176.117 -0.385 0.000 0.989 67 I CA -1.178 59.683 61.300 -0.732 0.000 1.173 67 I CB 1.264 38.386 38.000 -1.464 0.000 1.338 67 I HN 0.980 nan 8.210 nan 0.000 0.456 68 A N 5.658 128.296 122.820 -0.304 0.000 2.409 68 A HA 0.580 4.904 4.320 0.006 0.000 0.262 68 A C -0.137 177.336 177.584 -0.186 0.000 1.113 68 A CA 0.024 51.944 52.037 -0.195 0.000 0.790 68 A CB 0.223 19.131 19.000 -0.153 0.000 1.046 68 A HN 0.774 nan 8.150 nan 0.000 0.496 69 S N 1.961 117.579 115.700 -0.137 0.000 2.697 69 S HA 0.737 5.210 4.470 0.006 0.000 0.289 69 S C -2.441 172.111 174.600 -0.079 0.000 1.149 69 S CA -1.047 57.086 58.200 -0.113 0.000 0.850 69 S CB 1.699 64.832 63.200 -0.111 0.000 1.151 69 S HN 0.353 nan 8.310 nan 0.000 0.491 70 P HA 0.033 nan 4.420 nan 0.000 0.228 70 P C 0.283 177.558 177.300 -0.042 0.000 1.151 70 P CA 0.981 64.051 63.100 -0.049 0.000 0.770 70 P CB -0.091 31.584 31.700 -0.041 0.000 0.786 71 K N -0.624 119.749 120.400 -0.045 0.000 2.414 71 K HA 0.402 4.725 4.320 0.006 0.000 0.204 71 K C 0.837 177.414 176.600 -0.039 0.000 1.026 71 K CA 0.163 56.428 56.287 -0.037 0.000 1.108 71 K CB 0.740 33.220 32.500 -0.033 0.000 0.855 71 K HN 0.121 nan 8.250 nan 0.000 0.517 72 G N 1.481 110.253 108.800 -0.047 0.000 2.483 72 G HA2 -0.153 3.811 3.960 0.006 0.000 0.521 72 G HA3 -0.153 3.811 3.960 0.006 0.000 0.521 72 G C -2.981 171.883 174.900 -0.060 0.000 1.278 72 G CA -1.345 43.726 45.100 -0.047 0.000 0.965 72 G HN -0.133 nan 8.290 nan 0.000 0.504 73 P HA 0.434 nan 4.420 nan 0.000 0.271 73 P C -0.197 177.073 177.300 -0.050 0.000 1.220 73 P CA -0.236 62.828 63.100 -0.061 0.000 0.768 73 P CB 1.271 32.949 31.700 -0.036 0.000 0.848 74 V N 5.444 125.315 119.914 -0.072 0.000 2.370 74 V HA 0.239 4.362 4.120 0.006 0.000 0.283 74 V C 0.571 176.699 176.094 0.056 0.000 1.023 74 V CA -0.789 61.492 62.300 -0.032 0.000 0.857 74 V CB 0.858 32.643 31.823 -0.064 0.000 0.985 74 V HN 0.384 nan 8.190 nan 0.000 0.443 75 I N 2.795 123.411 120.570 0.077 0.000 2.836 75 I HA 0.278 4.452 4.170 0.006 0.000 0.285 75 I C 0.527 176.749 176.117 0.175 0.000 1.174 75 I CA 0.010 61.382 61.300 0.119 0.000 1.405 75 I CB -0.008 38.019 38.000 0.046 0.000 1.385 75 I HN 0.586 nan 8.210 nan 0.000 0.594 76 Q N 3.825 123.713 119.800 0.147 0.000 2.364 76 Q HA 0.181 4.524 4.340 0.006 0.000 0.267 76 Q C 0.494 176.401 176.000 -0.156 0.000 0.999 76 Q CA 0.015 55.796 55.803 -0.036 0.000 0.886 76 Q CB 1.183 29.811 28.738 -0.183 0.000 1.243 76 Q HN 0.735 nan 8.270 nan 0.000 0.415 77 M N 1.048 120.458 119.600 -0.315 0.000 2.216 77 M HA -0.004 4.480 4.480 0.006 0.000 0.264 77 M C -0.334 175.508 176.300 -0.764 0.000 1.080 77 M CA 1.390 56.330 55.300 -0.601 0.000 1.153 77 M CB 0.492 32.572 32.600 -0.868 0.000 1.356 77 M HN 0.551 nan 8.290 nan 0.000 0.432 78 Y N -1.074 119.122 120.300 -0.173 0.000 2.477 78 Y HA 0.388 4.941 4.550 0.005 0.000 0.347 78 Y C -0.590 175.261 175.900 -0.081 0.000 0.981 78 Y CA -1.108 56.940 58.100 -0.087 0.000 1.033 78 Y CB 1.819 40.268 38.460 -0.019 0.000 1.245 78 Y HN -0.231 nan 8.280 nan 0.000 0.455 79 T N 2.028 116.658 114.554 0.127 0.000 3.050 79 T HA 0.226 4.579 4.350 0.006 0.000 0.310 79 T C -1.010 173.706 174.700 0.026 0.000 0.978 79 T CA -0.919 61.218 62.100 0.062 0.000 1.013 79 T CB 0.477 69.368 68.868 0.040 0.000 1.000 79 T HN 0.699 nan 8.240 nan 0.000 0.447 80 N N 2.957 121.657 118.700 -0.001 0.000 2.851 80 N HA 0.266 5.009 4.740 0.006 0.000 0.248 80 N C 1.295 176.686 175.510 -0.199 0.000 1.221 80 N CA -0.253 52.759 53.050 -0.064 0.000 0.847 80 N CB 0.969 39.454 38.487 -0.003 0.000 1.150 80 N HN 0.328 nan 8.380 nan 0.000 0.507 81 V N 2.499 122.182 119.914 -0.385 0.000 2.380 81 V HA -0.244 3.879 4.120 0.006 0.000 0.251 81 V C 1.232 177.119 176.094 -0.344 0.000 1.063 81 V CA 2.091 63.983 62.300 -0.680 0.000 1.055 81 V CB -0.154 31.253 31.823 -0.694 0.000 0.657 81 V HN 0.633 nan 8.190 nan 0.000 0.455 82 D N -0.845 119.435 120.400 -0.199 0.000 2.162 82 D HA -0.097 4.546 4.640 0.006 0.000 0.203 82 D C 2.149 178.396 176.300 -0.087 0.000 0.967 82 D CA 1.173 55.101 54.000 -0.119 0.000 0.840 82 D CB -0.124 40.622 40.800 -0.091 0.000 0.972 82 D HN 0.586 nan 8.370 nan 0.000 0.482 83 Q N 0.137 119.887 119.800 -0.083 0.000 2.320 83 Q HA 0.013 4.357 4.340 0.006 0.000 0.201 83 Q C -0.432 175.547 176.000 -0.035 0.000 0.910 83 Q CA -0.058 55.709 55.803 -0.061 0.000 0.946 83 Q CB 0.603 29.300 28.738 -0.068 0.000 1.062 83 Q HN 0.022 nan 8.270 nan 0.000 0.503 84 D N 0.264 120.648 120.400 -0.027 0.000 2.800 84 D HA -0.174 4.469 4.640 0.006 0.000 0.232 84 D C -1.284 175.061 176.300 0.074 0.000 1.137 84 D CA 0.637 54.670 54.000 0.055 0.000 0.718 84 D CB -0.955 39.902 40.800 0.096 0.000 1.084 84 D HN 0.241 nan 8.370 nan 0.000 0.432 85 L N -0.442 120.817 121.223 0.059 0.000 2.342 85 L HA 0.796 5.139 4.340 0.006 0.000 0.271 85 L C -0.053 176.913 176.870 0.159 0.000 1.008 85 L CA -0.980 53.928 54.840 0.114 0.000 0.818 85 L CB 2.183 44.298 42.059 0.093 0.000 1.296 85 L HN -0.161 nan 8.230 nan 0.000 0.427 86 V N 0.862 120.877 119.914 0.168 0.000 3.012 86 V HA 0.840 4.963 4.120 0.006 0.000 0.307 86 V C -0.405 175.593 176.094 -0.160 0.000 1.166 86 V CA -0.431 61.842 62.300 -0.046 0.000 0.974 86 V CB 2.301 33.994 31.823 -0.217 0.000 1.040 86 V HN 0.849 nan 8.190 nan 0.000 0.428 87 G N 2.872 111.399 108.800 -0.456 0.000 2.719 87 G HA2 0.684 4.648 3.960 0.006 0.000 0.298 87 G HA3 0.684 4.648 3.960 0.006 0.000 0.298 87 G C -1.910 172.625 174.900 -0.610 0.000 1.411 87 G CA -0.390 44.310 45.100 -0.666 0.000 0.991 87 G HN 0.488 nan 8.290 nan 0.000 0.509 88 W N 0.465 121.599 121.300 -0.277 0.000 2.962 88 W HA 0.436 5.099 4.660 0.006 0.000 0.341 88 W C -2.525 173.858 176.519 -0.226 0.000 1.155 88 W CA -2.177 55.042 57.345 -0.210 0.000 1.165 88 W CB 1.963 31.347 29.460 -0.127 0.000 1.435 88 W HN 0.281 nan 8.180 nan 0.000 0.546 89 P HA 0.107 nan 4.420 nan 0.000 0.271 89 P C -0.117 177.191 177.300 0.013 0.000 1.226 89 P CA 0.239 63.334 63.100 -0.010 0.000 0.765 89 P CB 0.340 32.028 31.700 -0.021 0.000 0.835 90 A N 6.204 129.026 122.820 0.005 0.000 2.580 90 A HA 0.163 4.486 4.320 0.006 0.000 0.244 90 A C -1.811 175.771 177.584 -0.004 0.000 1.045 90 A CA -0.535 51.511 52.037 0.015 0.000 0.761 90 A CB -1.372 17.644 19.000 0.026 0.000 0.962 90 A HN 0.425 nan 8.150 nan 0.000 0.512 91 P HA 0.062 nan 4.420 nan 0.000 0.267 91 P C -0.384 176.901 177.300 -0.025 0.000 1.200 91 P CA -0.068 63.008 63.100 -0.040 0.000 0.772 91 P CB 0.400 32.063 31.700 -0.061 0.000 0.855 92 Q N 1.833 121.617 119.800 -0.027 0.000 2.244 92 Q HA 0.239 4.583 4.340 0.006 0.000 0.278 92 Q C 1.396 177.387 176.000 -0.016 0.000 1.093 92 Q CA 1.452 57.244 55.803 -0.018 0.000 0.916 92 Q CB -0.130 28.596 28.738 -0.020 0.000 1.159 92 Q HN 0.907 nan 8.270 nan 0.000 0.384 93 G N 1.889 110.684 108.800 -0.009 0.000 2.255 93 G HA2 -0.241 3.723 3.960 0.006 0.000 0.196 93 G HA3 -0.241 3.723 3.960 0.006 0.000 0.196 93 G C 0.206 175.105 174.900 -0.003 0.000 0.998 93 G CA 0.101 45.198 45.100 -0.006 0.000 0.656 93 G HN 0.687 nan 8.290 nan 0.000 0.490 94 S N 0.176 115.875 115.700 -0.003 0.000 2.601 94 S HA 0.729 5.203 4.470 0.006 0.000 0.271 94 S C 0.104 174.712 174.600 0.012 0.000 1.305 94 S CA -0.330 57.872 58.200 0.003 0.000 1.022 94 S CB 2.287 65.490 63.200 0.005 0.000 0.940 94 S HN 0.588 nan 8.310 nan 0.000 0.525 95 R N 0.966 121.475 120.500 0.015 0.000 2.532 95 R HA 0.521 4.864 4.340 0.006 0.000 0.295 95 R C -0.746 175.575 176.300 0.035 0.000 0.968 95 R CA -0.383 55.730 56.100 0.022 0.000 0.916 95 R CB 1.438 31.748 30.300 0.017 0.000 1.124 95 R HN 0.775 nan 8.270 nan 0.000 0.463 96 S N 3.143 118.869 115.700 0.042 0.000 2.608 96 S HA 0.460 4.934 4.470 0.006 0.000 0.291 96 S C -0.351 174.279 174.600 0.049 0.000 1.146 96 S CA -0.707 57.529 58.200 0.060 0.000 1.043 96 S CB 1.174 64.416 63.200 0.071 0.000 1.037 96 S HN 0.401 nan 8.310 nan 0.000 0.520 97 L N 2.276 123.534 121.223 0.059 0.000 2.343 97 L HA 0.458 4.802 4.340 0.006 0.000 0.275 97 L C 0.685 177.556 176.870 0.002 0.000 1.056 97 L CA -0.695 54.169 54.840 0.040 0.000 0.804 97 L CB 1.284 43.379 42.059 0.060 0.000 1.203 97 L HN 0.679 nan 8.230 nan 0.000 0.440 98 T N -0.009 114.496 114.554 -0.081 0.000 2.845 98 T HA 0.446 4.800 4.350 0.006 0.000 0.288 98 T C -2.517 172.089 174.700 -0.158 0.000 0.980 98 T CA -2.018 59.983 62.100 -0.164 0.000 1.071 98 T CB 1.162 69.837 68.868 -0.321 0.000 0.941 98 T HN 0.217 nan 8.240 nan 0.000 0.487 99 P HA 0.172 nan 4.420 nan 0.000 0.269 99 P C 0.116 177.399 177.300 -0.028 0.000 1.209 99 P CA -0.724 62.349 63.100 -0.046 0.000 0.776 99 P CB 0.286 31.961 31.700 -0.041 0.000 0.876 100 C N 3.105 122.429 119.300 0.040 0.000 2.653 100 C HA 0.194 4.658 4.460 0.006 0.000 0.421 100 C C 1.668 176.694 174.990 0.060 0.000 1.334 100 C CA 1.026 60.102 59.018 0.097 0.000 1.885 100 C CB -1.214 26.576 27.740 0.083 0.000 2.645 100 C HN 0.784 nan 8.230 nan 0.000 0.601 101 T N 0.410 115.014 114.554 0.084 0.000 3.058 101 T HA 0.018 4.372 4.350 0.006 0.000 0.278 101 T C 1.225 175.956 174.700 0.051 0.000 0.974 101 T CA 0.576 62.708 62.100 0.053 0.000 0.893 101 T CB -0.766 68.127 68.868 0.043 0.000 1.138 101 T HN 0.944 nan 8.240 nan 0.000 0.529 102 C N 1.230 120.567 119.300 0.062 0.000 2.514 102 C HA 0.621 5.085 4.460 0.006 0.000 0.271 102 C C 2.448 177.456 174.990 0.029 0.000 1.399 102 C CA -0.070 58.973 59.018 0.042 0.000 1.765 102 C CB -1.476 26.287 27.740 0.039 0.000 1.893 102 C HN 0.864 nan 8.230 nan 0.000 0.531 103 G N 1.199 110.017 108.800 0.030 0.000 2.166 103 G HA2 -0.273 3.690 3.960 0.006 0.000 0.260 103 G HA3 -0.273 3.690 3.960 0.006 0.000 0.260 103 G C 0.290 175.200 174.900 0.017 0.000 0.986 103 G CA 0.746 45.860 45.100 0.023 0.000 0.683 103 G HN 1.062 nan 8.290 nan 0.000 0.527 104 S N -0.246 115.462 115.700 0.013 0.000 2.566 104 S HA 0.444 4.918 4.470 0.006 0.000 0.280 104 S C 1.631 176.223 174.600 -0.012 0.000 1.343 104 S CA 0.940 59.140 58.200 0.001 0.000 1.036 104 S CB 0.620 63.820 63.200 0.000 0.000 0.866 104 S HN 1.435 nan 8.310 nan 0.000 0.526 105 S N 1.454 117.139 115.700 -0.024 0.000 2.578 105 S HA 0.270 4.743 4.470 0.006 0.000 0.231 105 S C -0.518 174.029 174.600 -0.088 0.000 0.994 105 S CA -0.570 57.610 58.200 -0.033 0.000 0.956 105 S CB 0.091 63.285 63.200 -0.010 0.000 0.870 105 S HN 0.684 nan 8.310 nan 0.000 0.494 106 D N 2.877 123.200 120.400 -0.128 0.000 2.485 106 D HA 0.371 5.015 4.640 0.006 0.000 0.221 106 D C -0.283 175.731 176.300 -0.477 0.000 1.112 106 D CA -0.068 53.776 54.000 -0.261 0.000 0.911 106 D CB 1.012 41.715 40.800 -0.161 0.000 1.019 106 D HN 0.378 nan 8.370 nan 0.000 0.516 107 L N 1.406 122.325 121.223 -0.506 0.000 2.375 107 L HA 0.464 4.807 4.340 0.006 0.000 0.268 107 L C -0.570 175.835 176.870 -0.774 0.000 1.058 107 L CA -0.966 53.568 54.840 -0.509 0.000 0.803 107 L CB 0.738 42.593 42.059 -0.339 0.000 1.212 107 L HN 0.207 nan 8.230 nan 0.000 0.451 108 Y N 1.568 121.813 120.300 -0.091 0.000 2.329 108 Y HA 0.421 4.975 4.550 0.005 0.000 0.328 108 Y C -0.357 175.487 175.900 -0.092 0.000 0.992 108 Y CA -0.504 57.552 58.100 -0.074 0.000 1.151 108 Y CB 1.938 40.367 38.460 -0.051 0.000 1.150 108 Y HN 0.372 nan 8.280 nan 0.000 0.450 109 L N 4.418 125.647 121.223 0.010 0.000 2.305 109 L HA 0.663 5.006 4.340 0.006 0.000 0.281 109 L C -0.965 175.888 176.870 -0.028 0.000 1.085 109 L CA -0.593 54.209 54.840 -0.064 0.000 0.813 109 L CB 0.649 42.602 42.059 -0.176 0.000 1.157 109 L HN 0.446 nan 8.230 nan 0.000 0.436 110 V N 4.150 124.042 119.914 -0.036 0.000 2.370 110 V HA 0.382 4.505 4.120 0.006 0.000 0.279 110 V C 0.581 176.636 176.094 -0.064 0.000 1.029 110 V CA -0.378 61.905 62.300 -0.028 0.000 0.870 110 V CB 1.271 33.086 31.823 -0.013 0.000 0.984 110 V HN 0.936 nan 8.190 nan 0.000 0.451 111 T N 2.262 116.763 114.554 -0.089 0.000 2.849 111 T HA 0.329 4.682 4.350 0.006 0.000 0.276 111 T C 1.193 175.788 174.700 -0.175 0.000 0.971 111 T CA -0.352 61.649 62.100 -0.165 0.000 0.949 111 T CB 0.843 69.548 68.868 -0.273 0.000 1.093 111 T HN 0.717 nan 8.240 nan 0.000 0.545 112 R N -0.409 119.908 120.500 -0.306 0.000 2.189 112 R HA 0.004 4.347 4.340 0.006 0.000 0.218 112 R C 1.388 177.502 176.300 -0.311 0.000 1.074 112 R CA 0.884 56.800 56.100 -0.306 0.000 0.991 112 R CB -0.574 29.523 30.300 -0.338 0.000 0.883 112 R HN 0.669 nan 8.270 nan 0.000 0.457 113 H N 0.750 119.757 119.070 -0.105 0.000 2.539 113 H HA 0.305 4.864 4.556 0.005 0.000 0.267 113 H C 0.831 176.140 175.328 -0.030 0.000 0.982 113 H CA 0.473 56.477 56.048 -0.072 0.000 1.146 113 H CB 0.638 30.330 29.762 -0.117 0.000 1.382 113 H HN 0.422 nan 8.280 nan 0.000 0.577 114 A N 1.252 124.088 122.820 0.026 0.000 2.930 114 A HA -0.181 4.143 4.320 0.006 0.000 0.273 114 A C -0.615 177.002 177.584 0.055 0.000 1.435 114 A CA 0.719 52.773 52.037 0.027 0.000 0.780 114 A CB -1.879 17.147 19.000 0.043 0.000 1.034 114 A HN 0.323 nan 8.150 nan 0.000 0.562 115 D N -0.801 119.638 120.400 0.064 0.000 2.217 115 D HA 0.572 5.216 4.640 0.006 0.000 0.248 115 D C 0.027 176.371 176.300 0.073 0.000 1.008 115 D CA -0.146 53.914 54.000 0.101 0.000 0.914 115 D CB 1.777 42.699 40.800 0.203 0.000 1.182 115 D HN 0.318 nan 8.370 nan 0.000 0.451 116 V N 2.605 122.565 119.914 0.076 0.000 2.313 116 V HA 0.338 4.461 4.120 0.006 0.000 0.278 116 V C 0.286 176.446 176.094 0.111 0.000 1.017 116 V CA -0.679 61.663 62.300 0.069 0.000 0.823 116 V CB 0.626 32.462 31.823 0.021 0.000 1.010 116 V HN 0.349 nan 8.190 nan 0.000 0.443 117 I N 6.812 127.451 120.570 0.116 0.000 2.342 117 I HA 0.352 4.525 4.170 0.006 0.000 0.291 117 I C -2.364 173.827 176.117 0.123 0.000 1.010 117 I CA -1.972 59.395 61.300 0.112 0.000 1.308 117 I CB 1.848 39.897 38.000 0.082 0.000 1.400 117 I HN 0.355 nan 8.210 nan 0.000 0.488 118 P HA 0.179 nan 4.420 nan 0.000 0.276 118 P C -0.948 176.315 177.300 -0.063 0.000 1.243 118 P CA -0.052 63.094 63.100 0.076 0.000 0.768 118 P CB 0.865 32.642 31.700 0.128 0.000 0.856 119 V N 4.879 124.677 119.914 -0.193 0.000 2.735 119 V HA 0.508 4.632 4.120 0.006 0.000 0.310 119 V C 0.087 176.075 176.094 -0.178 0.000 1.061 119 V CA -0.730 61.481 62.300 -0.148 0.000 0.913 119 V CB 2.431 34.172 31.823 -0.136 0.000 1.005 119 V HN 0.395 nan 8.190 nan 0.000 0.428 120 R N 2.835 123.283 120.500 -0.086 0.000 2.387 120 R HA 0.443 4.786 4.340 0.006 0.000 0.314 120 R C -0.253 176.044 176.300 -0.004 0.000 0.958 120 R CA -0.817 55.245 56.100 -0.064 0.000 0.846 120 R CB 1.355 31.632 30.300 -0.038 0.000 1.147 120 R HN 0.740 nan 8.270 nan 0.000 0.447 121 R N 2.974 123.479 120.500 0.009 0.000 2.449 121 R HA 0.084 4.427 4.340 0.006 0.000 0.296 121 R C 0.119 176.458 176.300 0.065 0.000 1.047 121 R CA 0.214 56.367 56.100 0.088 0.000 1.018 121 R CB 0.541 30.899 30.300 0.097 0.000 0.962 121 R HN 0.364 nan 8.270 nan 0.000 0.428 122 R N 2.988 123.534 120.500 0.077 0.000 2.748 122 R HA 0.272 4.616 4.340 0.006 0.000 0.395 122 R C -0.205 176.104 176.300 0.014 0.000 1.128 122 R CA 0.076 56.198 56.100 0.036 0.000 1.042 122 R CB 1.379 31.698 30.300 0.032 0.000 1.392 122 R HN 0.969 nan 8.270 nan 0.000 0.582 123 G N -0.382 108.427 108.800 0.015 0.000 2.352 123 G HA2 -0.141 3.822 3.960 0.006 0.000 0.283 123 G HA3 -0.141 3.822 3.960 0.006 0.000 0.283 123 G C -0.345 174.526 174.900 -0.048 0.000 1.308 123 G CA -0.465 44.618 45.100 -0.028 0.000 0.892 123 G HN 0.017 nan 8.290 nan 0.000 0.504 124 D N -0.568 119.770 120.400 -0.104 0.000 2.137 124 D HA -0.038 4.606 4.640 0.006 0.000 0.202 124 D C 2.089 178.190 176.300 -0.332 0.000 0.970 124 D CA 1.964 55.888 54.000 -0.127 0.000 0.837 124 D CB 0.132 40.867 40.800 -0.109 0.000 0.981 124 D HN 0.535 nan 8.370 nan 0.000 0.475 125 S N -0.571 114.824 115.700 -0.508 0.000 2.754 125 S HA 0.333 4.806 4.470 0.006 0.000 0.247 125 S C 0.314 174.325 174.600 -0.982 0.000 1.031 125 S CA -0.701 56.905 58.200 -0.991 0.000 1.014 125 S CB 0.887 63.770 63.200 -0.528 0.000 0.918 125 S HN -0.061 nan 8.310 nan 0.000 0.519 126 R N 0.578 120.735 120.500 -0.572 0.000 2.686 126 R HA 0.814 5.158 4.340 0.006 0.000 0.283 126 R C -0.337 176.063 176.300 0.167 0.000 0.978 126 R CA -0.189 55.828 56.100 -0.137 0.000 0.897 126 R CB 1.775 32.032 30.300 -0.072 0.000 1.192 126 R HN 0.391 nan 8.270 nan 0.000 0.457 127 G N -0.069 108.887 108.800 0.260 0.000 2.718 127 G HA2 0.461 4.424 3.960 0.006 0.000 0.295 127 G HA3 0.461 4.424 3.960 0.006 0.000 0.295 127 G C -1.298 173.681 174.900 0.132 0.000 1.421 127 G CA -0.450 44.786 45.100 0.228 0.000 0.902 127 G HN 0.497 nan 8.290 nan 0.000 0.501 128 S N 0.312 116.055 115.700 0.072 0.000 2.503 128 S HA 0.720 5.194 4.470 0.006 0.000 0.301 128 S C -0.219 174.394 174.600 0.021 0.000 1.087 128 S CA -0.815 57.413 58.200 0.047 0.000 1.042 128 S CB 1.630 64.849 63.200 0.033 0.000 1.043 128 S HN 0.598 nan 8.310 nan 0.000 0.489 129 L N 2.806 124.043 121.223 0.023 0.000 2.380 129 L HA 0.206 4.549 4.340 0.006 0.000 0.273 129 L C 0.645 177.516 176.870 0.002 0.000 1.138 129 L CA -0.798 54.047 54.840 0.008 0.000 0.832 129 L CB 0.318 42.386 42.059 0.014 0.000 1.124 129 L HN 0.639 nan 8.230 nan 0.000 0.454 130 L N 1.629 122.850 121.223 -0.004 0.000 2.395 130 L HA 0.035 4.378 4.340 0.006 0.000 0.218 130 L C 0.557 177.427 176.870 -0.002 0.000 1.130 130 L CA 1.045 55.884 54.840 -0.002 0.000 0.826 130 L CB -0.284 41.776 42.059 0.001 0.000 0.941 130 L HN 0.515 nan 8.230 nan 0.000 0.451 131 S N 0.614 116.311 115.700 -0.005 0.000 2.789 131 S HA 0.387 4.860 4.470 0.006 0.000 0.286 131 S C -2.549 172.038 174.600 -0.023 0.000 1.153 131 S CA -0.993 57.197 58.200 -0.016 0.000 1.084 131 S CB 1.790 64.975 63.200 -0.025 0.000 1.036 131 S HN -0.056 nan 8.310 nan 0.000 0.484 132 P HA 0.195 nan 4.420 nan 0.000 0.264 132 P C -0.556 176.723 177.300 -0.034 0.000 1.193 132 P CA -0.123 62.971 63.100 -0.011 0.000 0.763 132 P CB 0.657 32.356 31.700 -0.002 0.000 0.810 133 R N 3.569 124.052 120.500 -0.028 0.000 2.854 133 R HA 0.545 4.889 4.340 0.006 0.000 0.271 133 R C -2.251 174.047 176.300 -0.003 0.000 0.996 133 R CA -2.277 53.782 56.100 -0.068 0.000 0.961 133 R CB 1.632 31.844 30.300 -0.147 0.000 1.182 133 R HN 0.384 nan 8.270 nan 0.000 0.479 134 P HA 0.015 nan 4.420 nan 0.000 0.275 134 P C 0.528 177.900 177.300 0.120 0.000 1.228 134 P CA 0.033 63.163 63.100 0.050 0.000 0.786 134 P CB 0.812 32.535 31.700 0.038 0.000 0.927 135 I N 2.209 122.847 120.570 0.113 0.000 2.423 135 I HA -0.300 3.873 4.170 0.006 0.000 0.254 135 I C 2.109 178.328 176.117 0.169 0.000 1.151 135 I CA 2.088 63.472 61.300 0.140 0.000 1.421 135 I CB -0.095 37.967 38.000 0.104 0.000 1.079 135 I HN 0.413 nan 8.210 nan 0.000 0.431 136 S N -0.014 115.783 115.700 0.161 0.000 2.382 136 S HA -0.310 4.164 4.470 0.006 0.000 0.228 136 S C 2.111 176.856 174.600 0.242 0.000 1.027 136 S CA 1.204 59.506 58.200 0.171 0.000 0.991 136 S CB -0.995 62.289 63.200 0.139 0.000 0.823 136 S HN 0.647 nan 8.310 nan 0.000 0.469 137 Y N 1.837 122.211 120.300 0.124 0.000 2.181 137 Y HA 0.044 4.597 4.550 0.005 0.000 0.288 137 Y C 2.044 178.056 175.900 0.187 0.000 1.146 137 Y CA 1.292 59.491 58.100 0.165 0.000 1.164 137 Y CB -0.251 38.269 38.460 0.100 0.000 0.982 137 Y HN 0.210 nan 8.280 nan 0.000 0.515 138 L N 0.640 122.021 121.223 0.263 0.000 2.478 138 L HA -0.052 4.291 4.340 0.006 0.000 0.223 138 L C 0.675 177.689 176.870 0.241 0.000 1.140 138 L CA 0.988 55.951 54.840 0.206 0.000 0.842 138 L CB -1.183 41.053 42.059 0.294 0.000 0.953 138 L HN 0.072 nan 8.230 nan 0.000 0.452 139 K N 0.447 120.960 120.400 0.189 0.000 2.401 139 K HA 0.251 4.574 4.320 0.006 0.000 0.278 139 K C 1.117 177.786 176.600 0.115 0.000 1.018 139 K CA 0.782 57.164 56.287 0.159 0.000 0.981 139 K CB 0.490 33.071 32.500 0.135 0.000 0.933 139 K HN 0.274 nan 8.250 nan 0.000 0.477 140 G N 1.769 110.652 108.800 0.139 0.000 2.176 140 G HA2 -0.260 3.703 3.960 0.006 0.000 0.253 140 G HA3 -0.260 3.703 3.960 0.006 0.000 0.253 140 G C 0.631 175.602 174.900 0.118 0.000 0.979 140 G CA 0.455 45.627 45.100 0.120 0.000 0.641 140 G HN 0.509 nan 8.290 nan 0.000 0.530 141 S N 0.023 115.834 115.700 0.186 0.000 2.554 141 S HA 0.590 5.064 4.470 0.006 0.000 0.226 141 S C 1.308 176.175 174.600 0.444 0.000 0.980 141 S CA 0.826 59.163 58.200 0.230 0.000 0.939 141 S CB 0.494 63.764 63.200 0.116 0.000 0.832 141 S HN 1.483 nan 8.310 nan 0.000 0.486 142 S N 0.821 116.729 115.700 0.347 0.000 2.516 142 S HA 0.498 4.972 4.470 0.006 0.000 0.282 142 S C 1.243 175.986 174.600 0.238 0.000 1.286 142 S CA 0.239 58.550 58.200 0.185 0.000 1.066 142 S CB -0.187 63.016 63.200 0.005 0.000 0.884 142 S HN 0.702 nan 8.310 nan 0.000 0.491 143 G N 1.888 110.814 108.800 0.209 0.000 2.184 143 G HA2 0.053 4.016 3.960 0.006 0.000 0.206 143 G HA3 0.053 4.016 3.960 0.006 0.000 0.206 143 G C 0.632 175.663 174.900 0.217 0.000 0.995 143 G CA 0.204 45.436 45.100 0.220 0.000 0.651 143 G HN 1.627 nan 8.290 nan 0.000 0.511 144 G N 0.686 109.632 108.800 0.242 0.000 2.539 144 G HA2 0.617 4.580 3.960 0.006 0.000 0.258 144 G HA3 0.617 4.580 3.960 0.006 0.000 0.258 144 G C -1.945 173.041 174.900 0.142 0.000 1.202 144 G CA -0.399 44.804 45.100 0.171 0.000 0.851 144 G HN 0.289 nan 8.290 nan 0.000 0.556 145 P HA 0.380 nan 4.420 nan 0.000 0.284 145 P C -1.062 176.232 177.300 -0.009 0.000 1.258 145 P CA -0.632 62.492 63.100 0.041 0.000 0.824 145 P CB 1.962 33.685 31.700 0.039 0.000 1.038 146 L N 2.665 123.849 121.223 -0.066 0.000 2.298 146 L HA 0.412 4.755 4.340 0.006 0.000 0.284 146 L C 0.178 176.991 176.870 -0.094 0.000 1.013 146 L CA -0.287 54.465 54.840 -0.148 0.000 0.824 146 L CB 0.981 42.814 42.059 -0.377 0.000 1.221 146 L HN 0.217 nan 8.230 nan 0.000 0.418 147 L N 2.528 123.741 121.223 -0.016 0.000 2.334 147 L HA 0.645 4.988 4.340 0.006 0.000 0.272 147 L C 0.206 177.127 176.870 0.085 0.000 1.020 147 L CA -0.908 53.961 54.840 0.048 0.000 0.812 147 L CB 1.759 43.869 42.059 0.085 0.000 1.264 147 L HN 0.692 nan 8.230 nan 0.000 0.439 148 C N -0.127 119.219 119.300 0.077 0.000 2.345 148 C HA 0.457 4.921 4.460 0.006 0.000 0.369 148 C C -1.237 173.850 174.990 0.160 0.000 1.273 148 C CA -1.407 57.656 59.018 0.076 0.000 2.310 148 C CB 1.111 28.870 27.740 0.032 0.000 2.219 148 C HN 0.651 nan 8.230 nan 0.000 0.587 149 P HA -0.038 nan 4.420 nan 0.000 0.222 149 P C 1.287 178.571 177.300 -0.028 0.000 1.142 149 P CA 2.470 65.654 63.100 0.140 0.000 0.788 149 P CB -0.074 31.699 31.700 0.123 0.000 0.767 150 A N -1.355 121.400 122.820 -0.108 0.000 2.132 150 A HA 0.429 4.752 4.320 0.006 0.000 0.213 150 A C 1.679 179.080 177.584 -0.305 0.000 1.154 150 A CA 0.905 52.778 52.037 -0.273 0.000 0.753 150 A CB -0.895 17.809 19.000 -0.492 0.000 0.826 150 A HN 0.234 nan 8.150 nan 0.000 0.469 151 G N -1.225 107.483 108.800 -0.153 0.000 2.131 151 G HA2 -0.203 3.761 3.960 0.006 0.000 0.223 151 G HA3 -0.203 3.761 3.960 0.006 0.000 0.223 151 G C -0.090 174.864 174.900 0.089 0.000 0.990 151 G CA 0.224 45.302 45.100 -0.037 0.000 0.671 151 G HN 0.774 nan 8.290 nan 0.000 0.521 152 H N 0.175 119.259 119.070 0.023 0.000 2.472 152 H HA 0.613 5.173 4.556 0.006 0.000 0.335 152 H C 0.777 176.109 175.328 0.006 0.000 1.136 152 H CA -0.512 55.545 56.048 0.015 0.000 1.264 152 H CB 1.536 31.307 29.762 0.014 0.000 1.486 152 H HN 0.467 nan 8.280 nan 0.000 0.517 153 A N 2.488 125.382 122.820 0.123 0.000 2.491 153 A HA 0.142 4.466 4.320 0.006 0.000 0.261 153 A C 0.862 178.454 177.584 0.013 0.000 1.101 153 A CA -0.324 51.738 52.037 0.043 0.000 0.772 153 A CB -0.000 19.012 19.000 0.021 0.000 1.043 153 A HN 0.600 nan 8.150 nan 0.000 0.501 154 V N 2.707 122.603 119.914 -0.030 0.000 2.922 154 V HA 0.427 4.551 4.120 0.006 0.000 0.242 154 V C 1.297 177.361 176.094 -0.050 0.000 1.094 154 V CA 1.273 63.543 62.300 -0.050 0.000 1.106 154 V CB -0.393 31.357 31.823 -0.122 0.000 0.799 154 V HN 1.254 nan 8.190 nan 0.000 0.474 155 G N -0.481 108.258 108.800 -0.101 0.000 2.451 155 G HA2 0.531 4.495 3.960 0.006 0.000 0.292 155 G HA3 0.531 4.495 3.960 0.006 0.000 0.292 155 G C -2.382 172.514 174.900 -0.007 0.000 1.427 155 G CA -0.702 44.389 45.100 -0.015 0.000 0.792 155 G HN -0.017 nan 8.290 nan 0.000 0.498 156 L N 0.544 121.823 121.223 0.094 0.000 2.322 156 L HA 0.568 4.912 4.340 0.006 0.000 0.281 156 L C -0.124 176.895 176.870 0.248 0.000 1.014 156 L CA -0.718 54.202 54.840 0.133 0.000 0.815 156 L CB 1.530 43.646 42.059 0.095 0.000 1.247 156 L HN 0.518 nan 8.230 nan 0.000 0.421 157 F N 3.289 123.295 119.950 0.092 0.000 2.571 157 F HA 0.153 4.683 4.527 0.005 0.000 0.384 157 F C 1.201 177.087 175.800 0.143 0.000 1.058 157 F CA 0.469 58.545 58.000 0.127 0.000 1.200 157 F CB 0.332 39.383 39.000 0.087 0.000 1.077 157 F HN 0.588 nan 8.300 nan 0.000 0.558 158 R N 3.804 124.136 120.500 -0.280 0.000 2.125 158 R HA 0.609 4.952 4.340 0.006 0.000 0.195 158 R C -0.550 175.473 176.300 -0.461 0.000 1.138 158 R CA 0.622 56.571 56.100 -0.251 0.000 1.123 158 R CB 0.249 30.531 30.300 -0.031 0.000 1.049 158 R HN 0.664 nan 8.270 nan 0.000 0.503 159 A N 0.163 122.717 122.820 -0.442 0.000 2.556 159 A HA 0.787 5.111 4.320 0.006 0.000 0.294 159 A C -1.638 175.906 177.584 -0.066 0.000 1.091 159 A CA -0.522 51.332 52.037 -0.304 0.000 0.704 159 A CB 1.809 20.716 19.000 -0.155 0.000 1.300 159 A HN 0.377 nan 8.150 nan 0.000 0.406 160 A N 0.189 123.044 122.820 0.059 0.000 2.350 160 A HA 0.660 4.983 4.320 0.006 0.000 0.324 160 A C -0.737 176.914 177.584 0.112 0.000 1.118 160 A CA -0.474 51.693 52.037 0.218 0.000 0.783 160 A CB 1.114 20.302 19.000 0.313 0.000 1.236 160 A HN 1.291 nan 8.150 nan 0.000 0.457 161 V N 1.660 121.641 119.914 0.111 0.000 2.372 161 V HA 0.215 4.339 4.120 0.006 0.000 0.261 161 V C -0.381 175.752 176.094 0.065 0.000 1.055 161 V CA -0.369 61.970 62.300 0.066 0.000 0.930 161 V CB -0.186 31.671 31.823 0.056 0.000 1.031 161 V HN 0.868 nan 8.190 nan 0.000 0.479 162 C N 4.094 123.425 119.300 0.051 0.000 2.281 162 C HA 0.673 5.136 4.460 0.006 0.000 0.323 162 C C 0.701 175.711 174.990 0.033 0.000 1.270 162 C CA -0.834 58.213 59.018 0.049 0.000 1.559 162 C CB 0.147 27.919 27.740 0.054 0.000 2.239 162 C HN 0.878 nan 8.230 nan 0.000 0.488 163 T N 0.417 114.990 114.554 0.031 0.000 2.786 163 T HA 0.534 4.887 4.350 0.006 0.000 0.283 163 T C 0.550 175.263 174.700 0.022 0.000 0.992 163 T CA -0.620 61.493 62.100 0.022 0.000 0.954 163 T CB 0.663 69.542 68.868 0.019 0.000 0.934 163 T HN 0.825 nan 8.240 nan 0.000 0.440 164 R N 1.744 122.256 120.500 0.019 0.000 4.010 164 R HA -0.255 4.089 4.340 0.006 0.000 0.409 164 R C 1.219 177.533 176.300 0.023 0.000 1.120 164 R CA 1.172 57.283 56.100 0.018 0.000 1.244 164 R CB -2.213 28.096 30.300 0.015 0.000 1.799 164 R HN 1.702 nan 8.270 nan 0.000 0.559 165 G N -0.832 107.986 108.800 0.030 0.000 2.192 165 G HA2 -0.225 3.738 3.960 0.006 0.000 0.193 165 G HA3 -0.225 3.738 3.960 0.006 0.000 0.193 165 G C 0.016 174.942 174.900 0.043 0.000 0.999 165 G CA -0.046 45.076 45.100 0.037 0.000 0.659 165 G HN 0.749 nan 8.290 nan 0.000 0.503 166 V N -0.188 119.749 119.914 0.038 0.000 2.628 166 V HA 0.927 5.051 4.120 0.006 0.000 0.306 166 V C 0.176 176.299 176.094 0.048 0.000 1.045 166 V CA 0.016 62.338 62.300 0.038 0.000 0.905 166 V CB 1.578 33.414 31.823 0.021 0.000 0.997 166 V HN 1.125 nan 8.190 nan 0.000 0.436 167 T N 0.894 115.484 114.554 0.061 0.000 2.758 167 T HA 0.548 4.902 4.350 0.006 0.000 0.285 167 T C 0.210 174.946 174.700 0.059 0.000 0.981 167 T CA -0.626 61.519 62.100 0.076 0.000 0.965 167 T CB 1.634 70.574 68.868 0.119 0.000 0.927 167 T HN 0.812 nan 8.240 nan 0.000 0.448 168 K N 1.836 122.269 120.400 0.054 0.000 2.313 168 K HA 0.478 4.802 4.320 0.006 0.000 0.197 168 K C 0.867 177.499 176.600 0.053 0.000 1.061 168 K CA 0.144 56.456 56.287 0.042 0.000 0.980 168 K CB 0.594 33.113 32.500 0.031 0.000 0.888 168 K HN 0.782 nan 8.250 nan 0.000 0.502 169 A N 1.008 123.871 122.820 0.072 0.000 2.423 169 A HA 0.621 4.944 4.320 0.006 0.000 0.304 169 A C -0.834 176.838 177.584 0.147 0.000 1.104 169 A CA -0.743 51.349 52.037 0.092 0.000 0.757 169 A CB 1.443 20.487 19.000 0.073 0.000 1.313 169 A HN -0.034 nan 8.150 nan 0.000 0.423 170 V N -1.215 118.816 119.914 0.195 0.000 2.864 170 V HA 0.800 4.923 4.120 0.006 0.000 0.314 170 V C -0.955 175.331 176.094 0.319 0.000 1.073 170 V CA -0.713 61.785 62.300 0.330 0.000 0.956 170 V CB 1.725 33.773 31.823 0.376 0.000 1.023 170 V HN 0.882 nan 8.190 nan 0.000 0.435 171 D N 1.864 122.450 120.400 0.311 0.000 2.375 171 D HA 0.728 5.372 4.640 0.006 0.000 0.247 171 D C -0.749 175.705 176.300 0.257 0.000 1.061 171 D CA -0.375 53.715 54.000 0.150 0.000 0.834 171 D CB 1.650 42.462 40.800 0.020 0.000 1.247 171 D HN 0.662 nan 8.370 nan 0.000 0.489 172 F N 1.509 121.501 119.950 0.070 0.000 2.664 172 F HA 0.673 5.203 4.527 0.005 0.000 0.329 172 F C -1.110 174.695 175.800 0.009 0.000 1.090 172 F CA -1.302 56.736 58.000 0.064 0.000 0.978 172 F CB 0.821 39.886 39.000 0.108 0.000 1.378 172 F HN 0.081 nan 8.300 nan 0.000 0.495 173 I N 3.202 123.929 120.570 0.261 0.000 2.354 173 I HA 0.347 4.520 4.170 0.006 0.000 0.286 173 I C -2.424 173.804 176.117 0.185 0.000 1.007 173 I CA -2.160 59.194 61.300 0.090 0.000 1.167 173 I CB 1.591 39.603 38.000 0.020 0.000 1.320 173 I HN 0.322 nan 8.210 nan 0.000 0.458 174 P HA 0.046 nan 4.420 nan 0.000 0.274 174 P C 1.112 178.407 177.300 -0.008 0.000 1.231 174 P CA -0.305 62.892 63.100 0.162 0.000 0.790 174 P CB 1.550 33.320 31.700 0.116 0.000 0.951 175 V N 0.449 120.346 119.914 -0.027 0.000 2.546 175 V HA -0.255 3.868 4.120 0.006 0.000 0.254 175 V C 2.026 178.035 176.094 -0.141 0.000 1.076 175 V CA 1.978 64.207 62.300 -0.119 0.000 1.087 175 V CB -1.697 30.076 31.823 -0.082 0.000 0.674 175 V HN 0.543 nan 8.190 nan 0.000 0.470 176 E N 1.188 121.335 120.200 -0.088 0.000 2.204 176 E HA -0.198 4.156 4.350 0.006 0.000 0.194 176 E C 1.635 178.164 176.600 -0.117 0.000 0.989 176 E CA 1.433 57.781 56.400 -0.086 0.000 0.824 176 E CB -0.729 28.941 29.700 -0.051 0.000 0.756 176 E HN 0.652 nan 8.360 nan 0.000 0.477 177 N N 0.743 119.362 118.700 -0.136 0.000 2.331 177 N HA 0.025 4.768 4.740 0.006 0.000 0.180 177 N C 1.902 177.266 175.510 -0.242 0.000 1.019 177 N CA 0.514 53.472 53.050 -0.154 0.000 0.881 177 N CB -0.084 38.322 38.487 -0.134 0.000 0.972 177 N HN 0.172 nan 8.380 nan 0.000 0.435 178 L N -0.035 120.968 121.223 -0.366 0.000 2.044 178 L HA -0.045 4.298 4.340 0.006 0.000 0.205 178 L C 2.200 178.847 176.870 -0.372 0.000 1.075 178 L CA 1.028 55.486 54.840 -0.637 0.000 0.747 178 L CB -0.418 41.065 42.059 -0.961 0.000 0.903 178 L HN 0.103 nan 8.230 nan 0.000 0.435 179 E N 0.551 120.612 120.200 -0.231 0.000 2.204 179 E HA -0.194 4.159 4.350 0.006 0.000 0.195 179 E C 1.979 178.514 176.600 -0.108 0.000 0.990 179 E CA 1.731 58.053 56.400 -0.130 0.000 0.821 179 E CB -0.095 29.554 29.700 -0.085 0.000 0.750 179 E HN 0.485 nan 8.360 nan 0.000 0.477 180 T N -3.922 110.563 114.554 -0.114 0.000 3.067 180 T HA 0.036 4.390 4.350 0.006 0.000 0.261 180 T C 1.710 176.362 174.700 -0.080 0.000 1.110 180 T CA 1.031 63.083 62.100 -0.080 0.000 1.113 180 T CB -0.228 68.600 68.868 -0.068 0.000 0.917 180 T HN -0.010 nan 8.240 nan 0.000 0.499 181 T N 1.705 116.187 114.554 -0.119 0.000 3.014 181 T HA 0.274 4.628 4.350 0.006 0.000 0.263 181 T C 1.837 176.436 174.700 -0.169 0.000 1.078 181 T CA 0.666 62.711 62.100 -0.091 0.000 1.135 181 T CB -0.249 68.585 68.868 -0.057 0.000 0.895 181 T HN 0.343 nan 8.240 nan 0.000 0.480 182 M N 0.396 119.836 119.600 -0.268 0.000 2.200 182 M HA 0.079 4.562 4.480 0.006 0.000 0.265 182 M C 2.331 178.613 176.300 -0.030 0.000 1.066 182 M CA 1.369 56.475 55.300 -0.323 0.000 1.127 182 M CB -0.146 32.319 32.600 -0.225 0.000 1.379 182 M HN 0.003 nan 8.290 nan 0.000 0.420 183 R N -0.181 120.303 120.500 -0.026 0.000 2.275 183 R HA -0.006 4.337 4.340 0.006 0.000 0.199 183 R C 2.350 178.664 176.300 0.023 0.000 0.989 183 R CA 1.022 57.128 56.100 0.010 0.000 1.016 183 R CB -0.050 30.246 30.300 -0.005 0.000 0.918 183 R HN 0.435 nan 8.270 nan 0.000 0.473 184 S N -0.928 114.785 115.700 0.022 0.000 2.354 184 S HA 0.138 4.611 4.470 0.006 0.000 0.200 184 S C 1.401 176.032 174.600 0.052 0.000 1.055 184 S CA 0.936 59.153 58.200 0.028 0.000 1.077 184 S CB -0.062 63.148 63.200 0.016 0.000 0.992 184 S HN 0.338 nan 8.310 nan 0.000 0.423 185 G N 0.729 109.578 108.800 0.080 0.000 3.358 185 G HA2 0.206 4.169 3.960 0.006 0.000 0.106 185 G HA3 0.206 4.169 3.960 0.006 0.000 0.106 185 G C 0.153 175.105 174.900 0.087 0.000 1.614 185 G CA 0.283 45.431 45.100 0.080 0.000 1.046 185 G HN 1.340 nan 8.290 nan 0.000 0.320 186 S N 0.000 115.734 115.700 0.056 0.000 2.498 186 S HA 0.000 4.473 4.470 0.006 0.000 0.327 186 S CA 0.000 58.226 58.200 0.043 0.000 1.107 186 S CB 0.000 63.212 63.200 0.020 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517