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 2a5d_1_B DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDRGTQMNIN LYDHARGTQT DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDD QDVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.534 175.510 0.039 0.000 1.280 1 N CA 0.000 53.067 53.050 0.029 0.000 0.885 1 N CB 0.000 38.504 38.487 0.028 0.000 1.341 2 D N 0.833 121.249 120.400 0.026 0.000 2.571 2 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 2 D C -0.897 175.393 176.300 -0.015 0.000 1.267 2 D CA -0.153 53.860 54.000 0.021 0.000 0.823 2 D CB 0.505 41.319 40.800 0.024 0.000 1.056 2 D HN 0.083 nan 8.370 nan 0.000 0.494 3 D N 0.783 121.176 120.400 -0.011 0.000 2.361 3 D HA 0.140 4.780 4.640 -0.000 0.000 0.239 3 D C 0.499 176.755 176.300 -0.072 0.000 1.200 3 D CA 0.332 54.318 54.000 -0.022 0.000 0.915 3 D CB 0.826 41.629 40.800 0.004 0.000 1.170 3 D HN -0.055 nan 8.370 nan 0.000 0.444 4 K N 0.340 120.675 120.400 -0.108 0.000 2.350 4 K HA 0.609 4.928 4.320 -0.000 0.000 0.241 4 K C -0.284 176.130 176.600 -0.311 0.000 0.994 4 K CA -0.726 55.401 56.287 -0.267 0.000 0.839 4 K CB 1.831 34.069 32.500 -0.435 0.000 1.244 4 K HN 0.302 nan 8.250 nan 0.000 0.443 5 L N 0.789 121.743 121.223 -0.448 0.000 2.301 5 L HA 0.550 4.890 4.340 -0.000 0.000 0.264 5 L C -1.216 175.304 176.870 -0.583 0.000 1.016 5 L CA -1.108 53.551 54.840 -0.303 0.000 0.821 5 L CB 1.370 43.384 42.059 -0.075 0.000 1.346 5 L HN 0.455 nan 8.230 nan 0.000 0.429 6 Y N 0.309 120.678 120.300 0.115 0.000 2.354 6 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 6 Y C -0.502 175.506 175.900 0.179 0.000 1.011 6 Y CA -0.660 57.538 58.100 0.163 0.000 1.099 6 Y CB 1.815 40.366 38.460 0.152 0.000 1.179 6 Y HN 0.362 nan 8.280 nan 0.000 0.442 7 R N 2.380 123.083 120.500 0.337 0.000 2.435 7 R HA 0.835 5.174 4.340 -0.000 0.000 0.308 7 R C -0.968 175.545 176.300 0.356 0.000 0.975 7 R CA -0.707 55.575 56.100 0.303 0.000 0.867 7 R CB 0.916 31.368 30.300 0.255 0.000 1.171 7 R HN 0.846 nan 8.270 nan 0.000 0.470 8 A N 3.706 126.697 122.820 0.284 0.000 2.450 8 A HA 0.221 4.541 4.320 -0.000 0.000 0.255 8 A C -0.563 177.160 177.584 0.231 0.000 1.096 8 A CA 0.214 52.415 52.037 0.273 0.000 0.778 8 A CB 0.393 19.488 19.000 0.159 0.000 1.031 8 A HN 0.813 nan 8.150 nan 0.000 0.494 9 D N 1.106 121.687 120.400 0.302 0.000 2.927 9 D HA 0.222 4.861 4.640 -0.000 0.000 0.219 9 D C 0.831 177.272 176.300 0.234 0.000 1.248 9 D CA 0.306 54.456 54.000 0.249 0.000 0.861 9 D CB 1.958 42.974 40.800 0.360 0.000 1.677 9 D HN 0.430 nan 8.370 nan 0.000 0.511 10 S N 2.355 118.079 115.700 0.040 0.000 2.489 10 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 10 S C 0.795 175.465 174.600 0.117 0.000 0.995 10 S CA 0.030 58.208 58.200 -0.037 0.000 0.934 10 S CB 0.034 62.928 63.200 -0.510 0.000 0.771 10 S HN 0.352 nan 8.310 nan 0.000 0.522 11 R N 3.074 123.648 120.500 0.125 0.000 2.347 11 R HA 0.365 4.705 4.340 -0.000 0.000 0.304 11 R C -2.568 173.747 176.300 0.026 0.000 1.072 11 R CA -1.792 54.349 56.100 0.069 0.000 0.980 11 R CB 0.005 30.311 30.300 0.011 0.000 0.986 11 R HN 0.306 nan 8.270 nan 0.000 0.448 12 P HA 0.126 nan 4.420 nan 0.000 0.274 12 P C -2.237 174.749 177.300 -0.524 0.000 1.246 12 P CA -1.811 60.975 63.100 -0.523 0.000 0.795 12 P CB 0.652 32.174 31.700 -0.297 0.000 1.006 13 P HA -0.154 nan 4.420 nan 0.000 0.218 13 P C 1.363 178.412 177.300 -0.419 0.000 1.148 13 P CA 2.360 64.971 63.100 -0.815 0.000 0.822 13 P CB -0.759 29.999 31.700 -1.569 0.000 0.784 14 D N -0.261 119.945 120.400 -0.323 0.000 2.183 14 D HA -0.165 4.474 4.640 -0.000 0.000 0.203 14 D C 1.940 178.125 176.300 -0.192 0.000 0.969 14 D CA 1.060 54.938 54.000 -0.203 0.000 0.842 14 D CB -0.893 39.822 40.800 -0.142 0.000 0.957 14 D HN 0.330 nan 8.370 nan 0.000 0.484 15 E N -0.349 119.739 120.200 -0.186 0.000 2.046 15 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 15 E C 2.118 178.622 176.600 -0.159 0.000 0.982 15 E CA 0.770 57.083 56.400 -0.144 0.000 0.800 15 E CB 0.012 29.647 29.700 -0.108 0.000 0.756 15 E HN 0.389 nan 8.360 nan 0.000 0.449 16 I N 1.949 122.405 120.570 -0.190 0.000 2.163 16 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 16 I C 2.513 178.511 176.117 -0.199 0.000 1.085 16 I CA 1.521 62.711 61.300 -0.183 0.000 1.347 16 I CB -1.232 36.601 38.000 -0.278 0.000 1.044 16 I HN 0.215 nan 8.210 nan 0.000 0.408 17 K N 0.568 120.762 120.400 -0.344 0.000 2.063 17 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 17 K C 2.201 178.536 176.600 -0.441 0.000 1.048 17 K CA 1.709 57.522 56.287 -0.790 0.000 0.928 17 K CB -0.040 31.989 32.500 -0.785 0.000 0.713 17 K HN 0.111 nan 8.250 nan 0.000 0.442 18 Q N 0.390 120.029 119.800 -0.267 0.000 2.167 18 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 18 Q C 1.591 177.509 176.000 -0.136 0.000 0.970 18 Q CA 1.837 57.534 55.803 -0.177 0.000 0.855 18 Q CB 0.022 28.681 28.738 -0.131 0.000 0.911 18 Q HN 0.227 nan 8.270 nan 0.000 0.438 19 S N -1.086 114.540 115.700 -0.122 0.000 2.561 19 S HA 0.177 4.647 4.470 -0.000 0.000 0.225 19 S C 1.112 175.683 174.600 -0.050 0.000 0.977 19 S CA 0.640 58.797 58.200 -0.073 0.000 0.926 19 S CB -0.001 63.166 63.200 -0.055 0.000 0.769 19 S HN 0.678 nan 8.310 nan 0.000 0.533 20 G N 0.624 109.378 108.800 -0.076 0.000 2.141 20 G HA2 0.109 4.069 3.960 -0.000 0.000 0.242 20 G HA3 0.109 4.069 3.960 -0.000 0.000 0.242 20 G C 0.449 175.390 174.900 0.067 0.000 0.982 20 G CA -0.181 44.911 45.100 -0.014 0.000 0.662 20 G HN 1.242 nan 8.290 nan 0.000 0.527 21 G N -1.613 107.222 108.800 0.058 0.000 2.316 21 G HA2 0.321 4.281 3.960 -0.000 0.000 0.349 21 G HA3 0.321 4.281 3.960 -0.000 0.000 0.349 21 G C -0.698 174.188 174.900 -0.023 0.000 1.274 21 G CA -0.417 44.728 45.100 0.076 0.000 1.018 21 G HN 1.093 nan 8.290 nan 0.000 0.486 22 L N 1.407 122.601 121.223 -0.048 0.000 2.270 22 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 22 L C 0.459 177.321 176.870 -0.013 0.000 1.059 22 L CA -0.584 54.213 54.840 -0.071 0.000 0.839 22 L CB 0.887 42.885 42.059 -0.101 0.000 1.221 22 L HN 0.404 nan 8.230 nan 0.000 0.431 23 M N 4.748 124.349 119.600 0.001 0.000 2.409 23 M HA 0.473 4.953 4.480 -0.000 0.000 0.329 23 M C -2.157 174.163 176.300 0.033 0.000 1.180 23 M CA -2.559 52.756 55.300 0.024 0.000 1.053 23 M CB 0.924 33.550 32.600 0.044 0.000 1.586 23 M HN 0.161 nan 8.290 nan 0.000 0.461 24 P HA 0.244 nan 4.420 nan 0.000 0.274 24 P C 0.296 177.632 177.300 0.059 0.000 1.237 24 P CA -0.252 62.871 63.100 0.037 0.000 0.793 24 P CB 0.823 32.520 31.700 -0.006 0.000 0.977 25 R N 1.964 122.514 120.500 0.084 0.000 2.105 25 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 25 R C 2.155 178.513 176.300 0.097 0.000 1.135 25 R CA 2.368 58.529 56.100 0.102 0.000 0.967 25 R CB -1.517 28.862 30.300 0.133 0.000 0.861 25 R HN 0.681 nan 8.270 nan 0.000 0.442 26 G N -0.487 108.358 108.800 0.075 0.000 2.534 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 26 G C 1.256 176.182 174.900 0.044 0.000 1.128 26 G CA 0.441 45.579 45.100 0.064 0.000 0.784 26 G HN 0.509 nan 8.290 nan 0.000 0.542 27 Q N 1.274 121.096 119.800 0.037 0.000 2.046 27 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 27 Q C 2.779 178.861 176.000 0.136 0.000 0.975 27 Q CA 2.062 57.882 55.803 0.028 0.000 0.836 27 Q CB -0.185 28.600 28.738 0.079 0.000 0.896 27 Q HN 0.524 nan 8.270 nan 0.000 0.428 28 S N -0.191 115.614 115.700 0.174 0.000 2.399 28 S HA -0.198 4.271 4.470 -0.000 0.000 0.231 28 S C 1.775 176.465 174.600 0.149 0.000 1.022 28 S CA 1.258 59.581 58.200 0.207 0.000 0.983 28 S CB -0.336 62.942 63.200 0.129 0.000 0.803 28 S HN 0.413 nan 8.310 nan 0.000 0.480 29 E N 0.908 121.167 120.200 0.098 0.000 2.077 29 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 29 E C 1.777 178.403 176.600 0.044 0.000 0.989 29 E CA 1.274 57.712 56.400 0.062 0.000 0.800 29 E CB -0.613 29.133 29.700 0.077 0.000 0.746 29 E HN 0.725 nan 8.360 nan 0.000 0.452 30 Y N -0.330 119.914 120.300 -0.093 0.000 2.114 30 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 30 Y C 1.784 177.590 175.900 -0.155 0.000 1.143 30 Y CA 2.040 60.028 58.100 -0.188 0.000 1.135 30 Y CB -0.549 37.686 38.460 -0.374 0.000 0.980 30 Y HN 0.093 nan 8.280 nan 0.000 0.499 31 F N 0.499 120.471 119.950 0.036 0.000 2.171 31 F HA -0.230 4.297 4.527 -0.001 0.000 0.300 31 F C 2.119 177.848 175.800 -0.117 0.000 1.090 31 F CA 1.255 59.218 58.000 -0.063 0.000 1.293 31 F CB -0.175 38.861 39.000 0.060 0.000 1.013 31 F HN 0.122 nan 8.300 nan 0.000 0.486 32 D N -0.181 120.276 120.400 0.094 0.000 2.162 32 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 32 D C 1.659 177.938 176.300 -0.034 0.000 0.967 32 D CA 1.080 55.096 54.000 0.026 0.000 0.840 32 D CB -0.145 40.670 40.800 0.025 0.000 0.972 32 D HN 0.413 nan 8.370 nan 0.000 0.482 33 R N -1.670 118.787 120.500 -0.072 0.000 2.549 33 R HA 0.385 4.725 4.340 -0.000 0.000 0.399 33 R C 1.040 177.260 176.300 -0.132 0.000 0.964 33 R CA 0.437 56.486 56.100 -0.085 0.000 1.173 33 R CB 0.297 30.568 30.300 -0.047 0.000 1.535 33 R HN 0.011 nan 8.270 nan 0.000 0.551 34 G N 1.115 109.753 108.800 -0.270 0.000 2.176 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 34 G C 0.166 174.982 174.900 -0.139 0.000 0.979 34 G CA 0.464 45.340 45.100 -0.372 0.000 0.641 34 G HN 0.355 nan 8.290 nan 0.000 0.530 35 T N 2.885 117.417 114.554 -0.037 0.000 2.902 35 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 35 T C 0.507 175.303 174.700 0.160 0.000 1.012 35 T CA 0.041 62.175 62.100 0.058 0.000 1.151 35 T CB 1.175 70.078 68.868 0.057 0.000 0.946 35 T HN 0.320 nan 8.240 nan 0.000 0.542 36 Q N 2.634 122.512 119.800 0.130 0.000 2.352 36 Q HA 0.233 4.573 4.340 -0.000 0.000 0.260 36 Q C 0.441 176.467 176.000 0.043 0.000 0.976 36 Q CA 0.065 55.927 55.803 0.098 0.000 0.881 36 Q CB 0.570 29.337 28.738 0.049 0.000 1.235 36 Q HN 0.646 nan 8.270 nan 0.000 0.419 37 M N 2.161 121.748 119.600 -0.021 0.000 2.248 37 M HA 0.030 4.509 4.480 -0.000 0.000 0.337 37 M C 0.667 176.953 176.300 -0.022 0.000 1.121 37 M CA -0.016 55.263 55.300 -0.034 0.000 1.155 37 M CB 0.234 32.771 32.600 -0.106 0.000 1.514 37 M HN 0.409 nan 8.290 nan 0.000 0.452 38 N N 4.006 122.713 118.700 0.010 0.000 2.414 38 N HA 0.250 4.989 4.740 -0.000 0.000 0.256 38 N C -0.349 175.183 175.510 0.038 0.000 1.029 38 N CA -0.230 52.844 53.050 0.040 0.000 0.948 38 N CB 0.626 39.159 38.487 0.076 0.000 1.102 38 N HN 0.752 nan 8.380 nan 0.000 0.496 39 I N -0.115 120.469 120.570 0.023 0.000 3.877 39 I HA 0.361 4.531 4.170 -0.000 0.000 0.332 39 I C -0.576 175.664 176.117 0.205 0.000 1.525 39 I CA -0.767 60.541 61.300 0.013 0.000 1.146 39 I CB -0.224 37.684 38.000 -0.153 0.000 1.137 39 I HN 0.056 nan 8.210 nan 0.000 0.424 40 N N 2.442 121.249 118.700 0.179 0.000 2.406 40 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 40 N C 0.918 176.485 175.510 0.095 0.000 1.203 40 N CA -0.045 53.076 53.050 0.118 0.000 0.945 40 N CB 1.658 40.199 38.487 0.091 0.000 1.165 40 N HN 0.347 nan 8.380 nan 0.000 0.485 41 L N 3.863 125.052 121.223 -0.058 0.000 2.079 41 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 41 L C 1.859 178.601 176.870 -0.215 0.000 1.081 41 L CA 1.714 56.353 54.840 -0.336 0.000 0.752 41 L CB -0.676 41.126 42.059 -0.428 0.000 0.896 41 L HN 0.580 nan 8.230 nan 0.000 0.433 42 Y N 0.345 120.415 120.300 -0.384 0.000 2.165 42 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 42 Y C 2.263 178.060 175.900 -0.171 0.000 1.155 42 Y CA 2.130 60.010 58.100 -0.366 0.000 1.164 42 Y CB -0.310 37.794 38.460 -0.594 0.000 0.978 42 Y HN 0.325 nan 8.280 nan 0.000 0.513 43 D N -1.504 118.858 120.400 -0.063 0.000 2.144 43 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 43 D C 2.013 178.280 176.300 -0.055 0.000 0.978 43 D CA 1.755 55.719 54.000 -0.060 0.000 0.833 43 D CB -0.571 40.261 40.800 0.054 0.000 0.961 43 D HN 0.537 nan 8.370 nan 0.000 0.470 44 H N 0.817 119.824 119.070 -0.105 0.000 2.319 44 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 44 H C 1.815 177.068 175.328 -0.125 0.000 1.092 44 H CA 2.304 58.301 56.048 -0.086 0.000 1.302 44 H CB -0.214 29.460 29.762 -0.148 0.000 1.373 44 H HN 0.046 nan 8.280 nan 0.000 0.497 45 A N 1.163 123.791 122.820 -0.320 0.000 1.898 45 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 45 A C 2.471 179.912 177.584 -0.238 0.000 1.181 45 A CA 1.817 53.658 52.037 -0.325 0.000 0.620 45 A CB -0.581 18.266 19.000 -0.254 0.000 0.819 45 A HN 0.708 nan 8.150 nan 0.000 0.442 46 R N -1.126 119.156 120.500 -0.362 0.000 2.119 46 R HA 0.312 4.652 4.340 -0.000 0.000 0.222 46 R C 1.389 177.613 176.300 -0.127 0.000 1.088 46 R CA 0.894 56.822 56.100 -0.286 0.000 0.984 46 R CB -0.951 29.047 30.300 -0.504 0.000 0.884 46 R HN 0.823 nan 8.270 nan 0.000 0.447 47 G N 0.238 108.954 108.800 -0.141 0.000 2.552 47 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 47 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 47 G C -0.254 174.615 174.900 -0.052 0.000 1.234 47 G CA 0.148 45.201 45.100 -0.079 0.000 0.944 47 G HN 0.396 nan 8.290 nan 0.000 0.568 48 T N 0.443 114.984 114.554 -0.021 0.000 2.816 48 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 48 T C 2.171 176.873 174.700 0.003 0.000 0.993 48 T CA 1.575 63.679 62.100 0.007 0.000 0.994 48 T CB 0.727 69.631 68.868 0.060 0.000 1.025 48 T HN 1.537 nan 8.240 nan 0.000 0.529 49 Q N 0.890 120.703 119.800 0.022 0.000 2.029 49 Q HA -0.171 4.168 4.340 -0.000 0.000 0.209 49 Q C 2.452 178.462 176.000 0.015 0.000 0.999 49 Q CA 3.001 58.818 55.803 0.022 0.000 0.857 49 Q CB -2.158 nan 28.738 nan 0.000 0.926 49 Q HN 1.042 nan 8.270 nan 0.000 0.415 50 T N -1.273 113.315 114.554 0.057 0.000 3.139 50 T HA 0.349 4.699 4.350 -0.000 0.000 0.267 50 T C 2.007 176.600 174.700 -0.180 0.000 1.164 50 T CA 1.597 63.727 62.100 0.050 0.000 1.075 50 T CB -0.706 68.342 68.868 0.300 0.000 0.904 50 T HN 1.943 nan 8.240 nan 0.000 0.540 51 G N -0.513 108.190 108.800 -0.161 0.000 2.159 51 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.256 51 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.256 51 G C 0.101 174.764 174.900 -0.395 0.000 0.977 51 G CA 0.041 44.970 45.100 -0.286 0.000 0.652 51 G HN 0.542 nan 8.290 nan 0.000 0.531 52 F N -0.469 119.449 119.950 -0.054 0.000 2.364 52 F HA 0.620 5.147 4.527 -0.000 0.000 0.316 52 F C 1.232 176.993 175.800 -0.065 0.000 1.133 52 F CA -0.946 57.020 58.000 -0.056 0.000 1.051 52 F CB 0.812 39.785 39.000 -0.044 0.000 1.342 52 F HN -0.046 nan 8.300 nan 0.000 0.507 53 V N 2.014 122.032 119.914 0.174 0.000 2.572 53 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 53 V C 0.207 176.316 176.094 0.026 0.000 1.039 53 V CA -0.644 61.708 62.300 0.087 0.000 1.055 53 V CB 0.341 32.232 31.823 0.112 0.000 0.969 53 V HN 0.547 nan 8.190 nan 0.000 0.482 54 R N 3.664 124.171 120.500 0.011 0.000 2.543 54 R HA 0.190 4.529 4.340 -0.000 0.000 0.277 54 R C 0.871 177.173 176.300 0.002 0.000 1.074 54 R CA -0.575 55.490 56.100 -0.057 0.000 1.076 54 R CB 0.424 30.733 30.300 0.015 0.000 0.993 54 R HN 0.678 nan 8.270 nan 0.000 0.459 55 H N 1.490 120.603 119.070 0.072 0.000 2.456 55 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 55 H C 0.766 176.131 175.328 0.061 0.000 1.079 55 H CA 1.367 57.452 56.048 0.060 0.000 1.322 55 H CB 0.047 29.836 29.762 0.045 0.000 1.388 55 H HN 0.641 nan 8.280 nan 0.000 0.538 56 D N -0.025 120.477 120.400 0.171 0.000 2.388 56 D HA -0.037 4.602 4.640 -0.000 0.000 0.221 56 D C -0.041 176.315 176.300 0.093 0.000 1.133 56 D CA -0.337 53.733 54.000 0.118 0.000 0.831 56 D CB -0.342 40.517 40.800 0.099 0.000 0.962 56 D HN -0.051 nan 8.370 nan 0.000 0.502 57 D N 0.586 121.056 120.400 0.116 0.000 2.472 57 D HA 0.127 4.767 4.640 -0.000 0.000 0.248 57 D C 1.476 177.816 176.300 0.067 0.000 1.174 57 D CA 0.286 54.369 54.000 0.139 0.000 0.883 57 D CB 1.161 42.088 40.800 0.211 0.000 1.149 57 D HN 0.245 nan 8.370 nan 0.000 0.488 58 G N 3.003 111.803 108.800 0.001 0.000 2.880 58 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 58 G C 0.033 174.740 174.900 -0.322 0.000 1.157 58 G CA 0.184 45.171 45.100 -0.189 0.000 0.779 58 G HN 0.432 nan 8.290 nan 0.000 0.539 59 Y N -1.050 119.126 120.300 -0.208 0.000 2.487 59 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 59 Y C -0.249 175.512 175.900 -0.231 0.000 1.076 59 Y CA -1.063 56.836 58.100 -0.335 0.000 1.115 59 Y CB 2.412 40.367 38.460 -0.842 0.000 1.235 59 Y HN -0.199 nan 8.280 nan 0.000 0.468 60 V N 1.969 121.921 119.914 0.064 0.000 2.378 60 V HA 0.304 4.424 4.120 -0.000 0.000 0.288 60 V C -0.347 175.845 176.094 0.163 0.000 1.016 60 V CA -0.908 61.460 62.300 0.113 0.000 0.840 60 V CB 1.282 33.151 31.823 0.077 0.000 0.994 60 V HN 0.816 nan 8.190 nan 0.000 0.431 61 S N 3.634 119.478 115.700 0.239 0.000 2.564 61 S HA 0.554 5.024 4.470 -0.000 0.000 0.278 61 S C 0.413 175.116 174.600 0.172 0.000 1.333 61 S CA -0.245 58.100 58.200 0.242 0.000 1.048 61 S CB 1.010 64.351 63.200 0.235 0.000 0.900 61 S HN 1.021 nan 8.310 nan 0.000 0.505 62 T N -0.220 114.430 114.554 0.160 0.000 2.883 62 T HA 0.687 5.037 4.350 -0.000 0.000 0.296 62 T C -0.492 174.303 174.700 0.158 0.000 1.117 62 T CA -0.827 61.365 62.100 0.154 0.000 1.006 62 T CB 1.422 70.364 68.868 0.124 0.000 1.191 62 T HN 0.350 nan 8.240 nan 0.000 0.508 63 S N 0.580 116.396 115.700 0.193 0.000 2.651 63 S HA 0.467 4.937 4.470 -0.000 0.000 0.291 63 S C 1.482 176.227 174.600 0.243 0.000 1.141 63 S CA -0.890 57.425 58.200 0.192 0.000 1.027 63 S CB 0.986 64.301 63.200 0.191 0.000 1.043 63 S HN 0.881 nan 8.310 nan 0.000 0.530 64 I N -0.655 120.030 120.570 0.193 0.000 3.578 64 I HA 0.204 4.374 4.170 -0.000 0.000 0.295 64 I C 0.398 176.658 176.117 0.239 0.000 1.280 64 I CA -0.011 61.413 61.300 0.208 0.000 1.347 64 I CB -0.103 37.972 38.000 0.126 0.000 1.051 64 I HN 0.448 nan 8.210 nan 0.000 0.460 65 S N -0.239 115.538 115.700 0.128 0.000 2.607 65 S HA 0.382 4.852 4.470 -0.000 0.000 0.273 65 S C 0.111 174.423 174.600 -0.480 0.000 1.148 65 S CA -0.813 57.278 58.200 -0.180 0.000 0.833 65 S CB 2.047 65.181 63.200 -0.111 0.000 1.130 65 S HN 0.101 nan 8.310 nan 0.000 0.470 66 L N 1.571 122.251 121.223 -0.905 0.000 2.017 66 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 66 L C 2.701 179.445 176.870 -0.210 0.000 1.073 66 L CA 1.993 56.448 54.840 -0.642 0.000 0.745 66 L CB -0.952 40.754 42.059 -0.588 0.000 0.894 66 L HN 0.953 nan 8.230 nan 0.000 0.432 67 R N -1.107 119.302 120.500 -0.152 0.000 2.083 67 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 67 R C 2.231 178.539 176.300 0.014 0.000 1.137 67 R CA 1.868 57.950 56.100 -0.030 0.000 0.951 67 R CB -0.260 30.017 30.300 -0.039 0.000 0.851 67 R HN 0.444 nan 8.270 nan 0.000 0.434 68 S N 0.141 115.838 115.700 -0.005 0.000 2.368 68 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 68 S C 1.929 176.575 174.600 0.076 0.000 1.029 68 S CA 1.058 59.277 58.200 0.033 0.000 0.988 68 S CB -0.118 63.106 63.200 0.041 0.000 0.838 68 S HN 0.565 nan 8.310 nan 0.000 0.462 69 A N 0.807 123.691 122.820 0.105 0.000 1.933 69 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 69 A C 1.854 179.569 177.584 0.219 0.000 1.175 69 A CA 1.683 53.825 52.037 0.175 0.000 0.628 69 A CB -0.963 18.187 19.000 0.250 0.000 0.814 69 A HN 0.727 nan 8.150 nan 0.000 0.444 70 H N -1.274 117.839 119.070 0.072 0.000 2.387 70 H HA -0.103 4.452 4.556 -0.000 0.000 0.299 70 H C 2.001 177.381 175.328 0.087 0.000 1.090 70 H CA 1.270 57.378 56.048 0.100 0.000 1.332 70 H CB 0.048 29.822 29.762 0.020 0.000 1.386 70 H HN 0.390 nan 8.280 nan 0.000 0.516 71 L N 0.658 121.918 121.223 0.062 0.000 2.046 71 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 71 L C 2.269 179.137 176.870 -0.004 0.000 1.077 71 L CA 1.101 55.925 54.840 -0.027 0.000 0.747 71 L CB -0.712 41.335 42.059 -0.021 0.000 0.896 71 L HN 0.128 nan 8.230 nan 0.000 0.432 72 V N 0.254 120.187 119.914 0.031 0.000 2.287 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 72 V C 2.643 178.712 176.094 -0.042 0.000 1.053 72 V CA 1.900 64.206 62.300 0.009 0.000 1.027 72 V CB -1.666 30.183 31.823 0.044 0.000 0.646 72 V HN 0.629 nan 8.190 nan 0.000 0.447 73 G N -1.133 107.650 108.800 -0.028 0.000 2.440 73 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 73 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 73 G C 1.440 176.224 174.900 -0.193 0.000 1.154 73 G CA 0.748 45.668 45.100 -0.300 0.000 0.767 73 G HN 0.571 nan 8.290 nan 0.000 0.552 74 Q N -0.336 119.470 119.800 0.010 0.000 2.482 74 Q HA 0.095 4.435 4.340 -0.000 0.000 0.209 74 Q C 2.133 178.121 176.000 -0.021 0.000 0.961 74 Q CA 0.932 56.744 55.803 0.016 0.000 0.945 74 Q CB 0.337 29.052 28.738 -0.039 0.000 1.012 74 Q HN 0.450 nan 8.270 nan 0.000 0.515 75 T N -0.726 113.803 114.554 -0.042 0.000 3.111 75 T HA 0.095 4.445 4.350 -0.000 0.000 0.236 75 T C 1.470 176.152 174.700 -0.030 0.000 0.984 75 T CA 0.188 62.268 62.100 -0.034 0.000 1.195 75 T CB 0.111 68.956 68.868 -0.038 0.000 0.929 75 T HN 0.013 nan 8.240 nan 0.000 0.431 76 I N 1.219 121.761 120.570 -0.046 0.000 2.480 76 I HA 0.145 4.315 4.170 -0.000 0.000 0.251 76 I C 1.387 177.497 176.117 -0.012 0.000 1.124 76 I CA 1.197 62.483 61.300 -0.025 0.000 1.444 76 I CB -0.174 37.809 38.000 -0.028 0.000 1.098 76 I HN 0.125 nan 8.210 nan 0.000 0.428 77 L N 0.132 121.291 121.223 -0.107 0.000 2.791 77 L HA 0.185 4.524 4.340 -0.000 0.000 0.239 77 L C 2.047 178.944 176.870 0.044 0.000 1.203 77 L CA 0.055 54.856 54.840 -0.066 0.000 1.002 77 L CB -0.490 41.248 42.059 -0.536 0.000 1.295 77 L HN 0.216 nan 8.230 nan 0.000 0.504 78 S N -0.281 115.444 115.700 0.043 0.000 2.419 78 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 78 S C 1.866 176.526 174.600 0.100 0.000 1.019 78 S CA 1.250 59.498 58.200 0.080 0.000 0.982 78 S CB -0.530 62.696 63.200 0.044 0.000 0.789 78 S HN 0.496 nan 8.310 nan 0.000 0.490 79 G N 0.407 109.250 108.800 0.072 0.000 2.920 79 G HA2 0.113 4.072 3.960 -0.000 0.000 0.208 79 G HA3 0.113 4.072 3.960 -0.000 0.000 0.208 79 G C 0.267 175.107 174.900 -0.099 0.000 1.159 79 G CA -0.212 44.870 45.100 -0.030 0.000 0.784 79 G HN 0.600 nan 8.290 nan 0.000 0.535 80 H N 0.585 119.719 119.070 0.107 0.000 2.504 80 H HA 0.163 4.719 4.556 -0.000 0.000 0.322 80 H C 1.169 176.610 175.328 0.188 0.000 1.055 80 H CA 0.278 56.413 56.048 0.145 0.000 1.231 80 H CB 1.973 31.834 29.762 0.164 0.000 1.417 80 H HN 0.251 nan 8.280 nan 0.000 0.472 81 S N 2.228 118.066 115.700 0.230 0.000 2.419 81 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 81 S C 0.751 175.365 174.600 0.022 0.000 1.016 81 S CA 0.696 58.977 58.200 0.134 0.000 0.974 81 S CB 0.060 63.349 63.200 0.149 0.000 0.786 81 S HN 0.482 nan 8.310 nan 0.000 0.492 82 T N 1.695 116.330 114.554 0.134 0.000 2.881 82 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 82 T C -1.059 173.687 174.700 0.077 0.000 1.000 82 T CA -0.691 61.416 62.100 0.011 0.000 0.978 82 T CB 1.539 70.381 68.868 -0.043 0.000 0.997 82 T HN 0.528 nan 8.240 nan 0.000 0.443 83 Y N 0.256 120.436 120.300 -0.200 0.000 2.829 83 Y HA 0.831 5.381 4.550 -0.000 0.000 0.322 83 Y C -2.085 173.530 175.900 -0.474 0.000 1.357 83 Y CA -1.778 56.215 58.100 -0.179 0.000 1.081 83 Y CB 1.039 39.467 38.460 -0.054 0.000 1.339 83 Y HN 0.521 nan 8.280 nan 0.000 0.469 84 Y N 0.676 121.064 120.300 0.147 0.000 2.499 84 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 84 Y C -0.839 175.073 175.900 0.020 0.000 0.987 84 Y CA -1.191 56.845 58.100 -0.107 0.000 1.044 84 Y CB 2.320 40.504 38.460 -0.459 0.000 1.245 84 Y HN 0.477 nan 8.280 nan 0.000 0.461 85 I N 3.585 124.231 120.570 0.127 0.000 2.354 85 I HA 0.246 4.415 4.170 -0.000 0.000 0.286 85 I C -1.196 175.045 176.117 0.206 0.000 1.007 85 I CA -0.685 60.767 61.300 0.253 0.000 1.167 85 I CB 0.573 38.770 38.000 0.329 0.000 1.320 85 I HN 0.492 nan 8.210 nan 0.000 0.458 86 Y N 5.412 125.926 120.300 0.356 0.000 2.335 86 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 86 Y C 0.336 176.352 175.900 0.193 0.000 1.094 86 Y CA -0.419 57.858 58.100 0.294 0.000 1.253 86 Y CB 0.937 39.522 38.460 0.207 0.000 1.203 86 Y HN 0.184 nan 8.280 nan 0.000 0.508 87 V N 6.152 126.215 119.914 0.248 0.000 2.370 87 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 87 V C -0.078 175.990 176.094 -0.044 0.000 1.029 87 V CA -0.703 61.591 62.300 -0.009 0.000 0.870 87 V CB 0.727 32.549 31.823 -0.002 0.000 0.984 87 V HN 0.555 nan 8.190 nan 0.000 0.451 88 I N 3.650 124.114 120.570 -0.175 0.000 2.545 88 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 88 I C 0.493 176.509 176.117 -0.168 0.000 1.040 88 I CA -0.610 60.619 61.300 -0.119 0.000 1.068 88 I CB 2.003 39.959 38.000 -0.074 0.000 1.251 88 I HN 0.661 nan 8.210 nan 0.000 0.424 89 A N 3.367 126.120 122.820 -0.113 0.000 2.327 89 A HA 0.574 4.894 4.320 -0.000 0.000 0.255 89 A C 0.319 177.835 177.584 -0.112 0.000 1.099 89 A CA -0.209 51.785 52.037 -0.072 0.000 0.801 89 A CB 0.177 19.230 19.000 0.089 0.000 1.062 89 A HN 0.744 nan 8.150 nan 0.000 0.496 90 T N -1.278 113.253 114.554 -0.038 0.000 2.845 90 T HA 0.687 5.036 4.350 -0.000 0.000 0.288 90 T C -0.220 174.496 174.700 0.027 0.000 0.980 90 T CA 0.109 62.194 62.100 -0.024 0.000 1.071 90 T CB 1.238 70.101 68.868 -0.009 0.000 0.941 90 T HN 1.809 nan 8.240 nan 0.000 0.487 91 A N 3.473 126.294 122.820 0.002 0.000 2.594 91 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 91 A C -2.748 174.813 177.584 -0.038 0.000 1.105 91 A CA -1.808 50.263 52.037 0.057 0.000 0.694 91 A CB 1.330 20.401 19.000 0.118 0.000 1.291 91 A HN 0.530 nan 8.150 nan 0.000 0.410 92 P HA 0.061 nan 4.420 nan 0.000 0.255 92 P C 0.304 177.476 177.300 -0.213 0.000 1.357 92 P CA 0.467 63.486 63.100 -0.136 0.000 0.839 92 P CB -0.093 31.561 31.700 -0.075 0.000 1.356 93 N N -1.015 117.592 118.700 -0.156 0.000 2.270 93 N HA 0.050 4.790 4.740 -0.000 0.000 0.198 93 N C 0.094 175.476 175.510 -0.212 0.000 1.117 93 N CA 0.104 53.080 53.050 -0.123 0.000 0.845 93 N CB -0.216 38.274 38.487 0.006 0.000 0.980 93 N HN 0.162 nan 8.380 nan 0.000 0.486 94 M N 0.819 120.204 119.600 -0.357 0.000 2.209 94 M HA 0.371 4.851 4.480 -0.000 0.000 0.355 94 M C -1.274 174.694 176.300 -0.553 0.000 1.171 94 M CA -0.498 54.648 55.300 -0.256 0.000 1.069 94 M CB 1.065 33.596 32.600 -0.115 0.000 1.622 94 M HN -0.177 nan 8.290 nan 0.000 0.459 95 F N 1.328 121.322 119.950 0.073 0.000 2.507 95 F HA 0.342 4.869 4.527 -0.000 0.000 0.325 95 F C 0.428 176.255 175.800 0.045 0.000 1.116 95 F CA -1.098 56.932 58.000 0.051 0.000 0.930 95 F CB 1.122 40.156 39.000 0.057 0.000 1.146 95 F HN 0.494 nan 8.300 nan 0.000 0.447 96 N N 2.665 121.485 118.700 0.200 0.000 2.399 96 N HA 0.060 4.800 4.740 -0.000 0.000 0.259 96 N C 0.939 176.548 175.510 0.166 0.000 1.160 96 N CA 0.189 53.330 53.050 0.151 0.000 0.946 96 N CB 1.177 39.732 38.487 0.113 0.000 1.156 96 N HN 0.506 nan 8.380 nan 0.000 0.489 97 V N 4.635 124.631 119.914 0.138 0.000 2.282 97 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 97 V C 1.951 178.118 176.094 0.122 0.000 1.057 97 V CA 1.901 64.262 62.300 0.102 0.000 1.032 97 V CB -0.618 31.242 31.823 0.062 0.000 0.645 97 V HN 0.729 nan 8.190 nan 0.000 0.447 98 N N -0.128 118.643 118.700 0.118 0.000 2.223 98 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 98 N C 1.427 177.045 175.510 0.180 0.000 1.016 98 N CA 1.279 54.407 53.050 0.131 0.000 0.863 98 N CB -0.156 38.392 38.487 0.101 0.000 0.983 98 N HN 0.512 nan 8.380 nan 0.000 0.429 99 D N 0.252 120.759 120.400 0.179 0.000 2.149 99 D HA -0.053 4.586 4.640 -0.000 0.000 0.201 99 D C 2.032 178.533 176.300 0.336 0.000 0.972 99 D CA 0.627 54.755 54.000 0.213 0.000 0.835 99 D CB -0.140 40.754 40.800 0.156 0.000 0.966 99 D HN 0.044 nan 8.370 nan 0.000 0.476 100 V N 0.719 120.826 119.914 0.321 0.000 2.407 100 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 100 V C 2.306 178.781 176.094 0.635 0.000 1.041 100 V CA 0.933 63.502 62.300 0.447 0.000 1.040 100 V CB -0.198 31.756 31.823 0.217 0.000 0.671 100 V HN 0.179 nan 8.190 nan 0.000 0.455 101 L N -0.313 121.160 121.223 0.417 0.000 2.558 101 L HA 0.337 4.676 4.340 -0.000 0.000 0.225 101 L C 1.684 178.899 176.870 0.574 0.000 1.128 101 L CA 0.601 55.693 54.840 0.420 0.000 0.868 101 L CB -0.986 41.197 42.059 0.207 0.000 1.006 101 L HN 0.513 nan 8.230 nan 0.000 0.454 102 G N 1.095 110.215 108.800 0.534 0.000 2.614 102 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.303 102 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.303 102 G C 0.961 175.980 174.900 0.197 0.000 1.270 102 G CA 0.498 45.843 45.100 0.408 0.000 0.988 102 G HN 0.349 nan 8.290 nan 0.000 0.551 103 A N -1.710 121.134 122.820 0.039 0.000 2.172 103 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 103 A C 1.887 179.307 177.584 -0.273 0.000 1.154 103 A CA 2.244 54.170 52.037 -0.185 0.000 0.701 103 A CB -0.330 18.456 19.000 -0.356 0.000 0.789 103 A HN 0.791 nan 8.150 nan 0.000 0.465 104 Y N -0.164 120.173 120.300 0.061 0.000 2.466 104 Y HA 0.230 4.780 4.550 -0.000 0.000 0.272 104 Y C 1.423 177.409 175.900 0.142 0.000 1.169 104 Y CA -0.241 57.883 58.100 0.041 0.000 1.285 104 Y CB -0.360 38.001 38.460 -0.164 0.000 1.078 104 Y HN 0.181 nan 8.280 nan 0.000 0.523 105 S N 3.253 119.077 115.700 0.208 0.000 2.555 105 S HA -0.001 4.469 4.470 -0.000 0.000 0.293 105 S C -1.106 173.498 174.600 0.006 0.000 1.248 105 S CA -1.066 57.206 58.200 0.120 0.000 1.096 105 S CB 0.568 63.820 63.200 0.088 0.000 0.881 105 S HN 0.191 nan 8.310 nan 0.000 0.498 106 P HA -0.012 nan 4.420 nan 0.000 0.222 106 P C -0.253 176.660 177.300 -0.645 0.000 1.153 106 P CA 1.012 63.883 63.100 -0.383 0.000 0.798 106 P CB 0.073 31.427 31.700 -0.577 0.000 0.796 107 H N -0.890 118.159 119.070 -0.035 0.000 2.379 107 H HA 0.249 4.805 4.556 -0.000 0.000 0.229 107 H C -1.900 173.417 175.328 -0.018 0.000 1.423 107 H CA -1.727 54.298 56.048 -0.040 0.000 1.375 107 H CB 0.804 30.522 29.762 -0.073 0.000 1.592 107 H HN 0.133 nan 8.280 nan 0.000 0.507 108 P HA -0.137 nan 4.420 nan 0.000 0.222 108 P C 1.299 178.630 177.300 0.052 0.000 1.147 108 P CA 1.035 64.163 63.100 0.047 0.000 0.790 108 P CB 0.372 32.091 31.700 0.032 0.000 0.780 109 D N -0.280 120.153 120.400 0.055 0.000 2.264 109 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 109 D C 0.926 177.251 176.300 0.042 0.000 0.966 109 D CA 0.727 54.752 54.000 0.042 0.000 0.864 109 D CB -0.736 40.085 40.800 0.034 0.000 0.933 109 D HN 0.076 nan 8.370 nan 0.000 0.499 110 D N 1.224 121.656 120.400 0.053 0.000 2.158 110 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 110 D C 0.741 177.072 176.300 0.052 0.000 0.995 110 D CA 0.781 54.807 54.000 0.043 0.000 0.846 110 D CB -0.390 40.435 40.800 0.042 0.000 0.941 110 D HN 0.387 nan 8.370 nan 0.000 0.456 111 Q N 0.635 120.470 119.800 0.058 0.000 2.439 111 Q HA -0.194 4.146 4.340 -0.000 0.000 0.325 111 Q C -0.639 175.408 176.000 0.080 0.000 1.372 111 Q CA 0.363 56.206 55.803 0.066 0.000 0.909 111 Q CB -1.226 27.549 28.738 0.061 0.000 1.167 111 Q HN 0.294 nan 8.270 nan 0.000 0.418 112 D N -0.037 120.412 120.400 0.081 0.000 2.304 112 D HA 0.317 4.956 4.640 -0.000 0.000 0.250 112 D C -0.696 175.673 176.300 0.115 0.000 1.107 112 D CA -0.270 53.789 54.000 0.099 0.000 0.885 112 D CB 1.154 42.005 40.800 0.086 0.000 1.192 112 D HN 0.011 nan 8.370 nan 0.000 0.436 113 V N 3.378 123.367 119.914 0.126 0.000 2.357 113 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 113 V C -0.015 176.169 176.094 0.150 0.000 1.018 113 V CA -0.611 61.765 62.300 0.127 0.000 0.841 113 V CB 1.477 33.358 31.823 0.096 0.000 0.991 113 V HN 0.555 nan 8.190 nan 0.000 0.437 114 S N 3.407 119.219 115.700 0.186 0.000 2.472 114 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 114 S C 0.058 174.829 174.600 0.285 0.000 1.099 114 S CA -0.480 57.849 58.200 0.215 0.000 1.077 114 S CB 1.773 65.064 63.200 0.152 0.000 1.031 114 S HN 0.962 nan 8.310 nan 0.000 0.487 115 A N 2.855 125.809 122.820 0.224 0.000 2.260 115 A HA 0.556 4.875 4.320 -0.000 0.000 0.312 115 A C -0.389 177.292 177.584 0.162 0.000 1.321 115 A CA -0.533 51.607 52.037 0.172 0.000 0.928 115 A CB -0.065 18.980 19.000 0.074 0.000 1.158 115 A HN 0.695 nan 8.150 nan 0.000 0.542 116 L N 3.548 124.878 121.223 0.178 0.000 2.418 116 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 116 L C 1.221 178.012 176.870 -0.132 0.000 1.135 116 L CA 1.883 56.622 54.840 -0.169 0.000 0.870 116 L CB 0.241 42.287 42.059 -0.022 0.000 1.154 116 L HN 1.425 nan 8.230 nan 0.000 0.462 117 G N 2.424 111.102 108.800 -0.202 0.000 2.176 117 G HA2 0.065 4.025 3.960 -0.000 0.000 0.253 117 G HA3 0.065 4.025 3.960 -0.000 0.000 0.253 117 G C 0.967 175.835 174.900 -0.053 0.000 0.979 117 G CA 0.110 45.137 45.100 -0.122 0.000 0.641 117 G HN 2.053 nan 8.290 nan 0.000 0.530 118 G N -1.099 107.683 108.800 -0.030 0.000 2.655 118 G HA2 0.191 4.151 3.960 -0.000 0.000 0.680 118 G HA3 0.191 4.151 3.960 -0.000 0.000 0.680 118 G C -0.512 174.396 174.900 0.013 0.000 1.302 118 G CA -0.279 44.823 45.100 0.002 0.000 0.872 118 G HN 1.266 nan 8.290 nan 0.000 0.540 119 I N 1.765 122.342 120.570 0.012 0.000 2.411 119 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 119 I C -2.242 173.893 176.117 0.029 0.000 1.012 119 I CA -2.037 59.265 61.300 0.004 0.000 1.119 119 I CB 2.373 40.361 38.000 -0.019 0.000 1.261 119 I HN 0.204 nan 8.210 nan 0.000 0.448 120 P HA -0.050 nan 4.420 nan 0.000 0.269 120 P C 0.296 177.689 177.300 0.154 0.000 1.215 120 P CA -0.002 63.176 63.100 0.132 0.000 0.780 120 P CB 0.617 32.434 31.700 0.196 0.000 0.898 121 Y N 2.115 122.456 120.300 0.069 0.000 2.274 121 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 121 Y C 2.204 178.192 175.900 0.146 0.000 1.145 121 Y CA 2.358 60.505 58.100 0.078 0.000 1.203 121 Y CB -0.633 37.864 38.460 0.062 0.000 0.984 121 Y HN 0.356 nan 8.280 nan 0.000 0.533 122 S N -0.903 114.928 115.700 0.219 0.000 2.507 122 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 122 S C 1.800 176.542 174.600 0.237 0.000 0.988 122 S CA 1.091 59.404 58.200 0.187 0.000 0.944 122 S CB -0.390 62.972 63.200 0.270 0.000 0.762 122 S HN 0.711 nan 8.310 nan 0.000 0.526 123 Q N 0.264 120.108 119.800 0.074 0.000 2.424 123 Q HA 0.302 4.642 4.340 -0.000 0.000 0.204 123 Q C -0.177 175.819 176.000 -0.007 0.000 0.933 123 Q CA 0.012 55.611 55.803 -0.339 0.000 0.929 123 Q CB 0.102 28.479 28.738 -0.602 0.000 1.037 123 Q HN 0.615 nan 8.270 nan 0.000 0.511 124 I N 1.804 122.405 120.570 0.051 0.000 2.322 124 I HA -0.034 4.136 4.170 -0.000 0.000 0.292 124 I C 0.416 176.534 176.117 0.001 0.000 1.060 124 I CA -0.254 61.068 61.300 0.038 0.000 1.309 124 I CB 0.498 38.502 38.000 0.006 0.000 1.415 124 I HN 0.214 nan 8.210 nan 0.000 0.492 125 Y N 7.217 127.290 120.300 -0.378 0.000 2.242 125 Y HA 0.098 4.647 4.550 -0.000 0.000 0.291 125 Y C 1.202 176.785 175.900 -0.529 0.000 1.137 125 Y CA 1.385 58.967 58.100 -0.864 0.000 1.181 125 Y CB 0.298 38.236 38.460 -0.870 0.000 0.989 125 Y HN 0.618 nan 8.280 nan 0.000 0.527 126 G N -2.195 106.440 108.800 -0.276 0.000 2.323 126 G HA2 0.329 4.288 3.960 -0.000 0.000 0.291 126 G HA3 0.329 4.288 3.960 -0.000 0.000 0.291 126 G C -2.246 172.611 174.900 -0.071 0.000 1.278 126 G CA -0.473 44.320 45.100 -0.513 0.000 0.860 126 G HN 0.400 nan 8.290 nan 0.000 0.504 127 W N -1.831 119.382 121.300 -0.145 0.000 3.363 127 W HA 0.761 5.421 4.660 -0.000 0.000 0.306 127 W C -2.130 174.255 176.519 -0.223 0.000 1.253 127 W CA -1.812 55.422 57.345 -0.186 0.000 1.195 127 W CB 0.658 29.958 29.460 -0.266 0.000 1.366 127 W HN 0.534 nan 8.180 nan 0.000 0.551 128 Y N 2.251 122.681 120.300 0.216 0.000 2.328 128 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 128 Y C 0.787 176.699 175.900 0.021 0.000 1.008 128 Y CA -1.040 57.117 58.100 0.095 0.000 1.129 128 Y CB 1.433 39.895 38.460 0.004 0.000 1.185 128 Y HN 0.463 nan 8.280 nan 0.000 0.476 129 R N 2.461 123.028 120.500 0.112 0.000 2.340 129 R HA 0.579 4.919 4.340 -0.000 0.000 0.300 129 R C -1.594 174.498 176.300 -0.346 0.000 1.069 129 R CA -0.360 55.562 56.100 -0.298 0.000 0.984 129 R CB 0.513 30.679 30.300 -0.224 0.000 1.003 129 R HN 0.555 nan 8.270 nan 0.000 0.459 130 V N 5.095 124.649 119.914 -0.601 0.000 2.384 130 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 130 V C -0.375 175.420 176.094 -0.499 0.000 1.020 130 V CA -0.581 61.344 62.300 -0.625 0.000 0.850 130 V CB 1.182 32.332 31.823 -1.121 0.000 0.987 130 V HN 0.769 nan 8.190 nan 0.000 0.436 131 H N 5.144 123.969 119.070 -0.409 0.000 2.589 131 H HA 0.362 4.917 4.556 -0.000 0.000 0.335 131 H C -0.499 174.690 175.328 -0.232 0.000 1.019 131 H CA -0.763 55.026 56.048 -0.431 0.000 1.213 131 H CB 0.920 30.415 29.762 -0.444 0.000 1.472 131 H HN 0.624 nan 8.280 nan 0.000 0.508 132 F N 2.936 122.687 119.950 -0.333 0.000 3.067 132 F HA -0.235 4.292 4.527 -0.000 0.000 0.279 132 F C 1.504 177.268 175.800 -0.060 0.000 0.945 132 F CA 1.412 59.280 58.000 -0.219 0.000 0.948 132 F CB -1.949 36.869 39.000 -0.305 0.000 0.898 132 F HN 0.972 nan 8.300 nan 0.000 0.746 133 G N -1.789 107.086 108.800 0.125 0.000 2.184 133 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.264 133 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.264 133 G C -0.047 174.977 174.900 0.207 0.000 0.975 133 G CA 0.041 45.265 45.100 0.206 0.000 0.642 133 G HN 0.855 nan 8.290 nan 0.000 0.536 134 V N 1.001 120.949 119.914 0.058 0.000 2.459 134 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 134 V C 0.386 176.401 176.094 -0.132 0.000 1.029 134 V CA -0.900 61.407 62.300 0.012 0.000 0.874 134 V CB 1.734 33.585 31.823 0.047 0.000 0.985 134 V HN 0.195 nan 8.190 nan 0.000 0.438 135 L N 3.903 124.985 121.223 -0.235 0.000 2.404 135 L HA 0.335 4.675 4.340 -0.000 0.000 0.277 135 L C 1.193 177.986 176.870 -0.129 0.000 1.184 135 L CA 1.010 55.695 54.840 -0.258 0.000 1.013 135 L CB 0.136 41.949 42.059 -0.411 0.000 1.318 135 L HN 0.925 nan 8.230 nan 0.000 0.435 136 D N 1.916 122.275 120.400 -0.068 0.000 2.369 136 D HA 0.225 4.865 4.640 -0.000 0.000 0.211 136 D C 0.467 176.769 176.300 0.004 0.000 1.077 136 D CA 0.138 54.127 54.000 -0.020 0.000 0.842 136 D CB 0.208 41.014 40.800 0.010 0.000 0.947 136 D HN 0.593 nan 8.370 nan 0.000 0.509 137 E N 0.035 120.248 120.200 0.021 0.000 2.312 137 E HA 0.393 4.742 4.350 -0.000 0.000 0.267 137 E C -0.501 176.177 176.600 0.130 0.000 0.894 137 E CA -0.833 55.604 56.400 0.061 0.000 0.773 137 E CB 1.757 31.493 29.700 0.059 0.000 1.241 137 E HN 0.069 nan 8.360 nan 0.000 0.432 138 Q N 0.907 120.769 119.800 0.104 0.000 2.417 138 Q HA 0.173 4.513 4.340 -0.000 0.000 0.241 138 Q C -0.152 175.897 176.000 0.083 0.000 1.008 138 Q CA -0.383 55.495 55.803 0.124 0.000 0.901 138 Q CB 0.674 29.436 28.738 0.040 0.000 1.259 138 Q HN 0.482 nan 8.270 nan 0.000 0.489 139 L N 1.791 122.995 121.223 -0.033 0.000 2.578 139 L HA -0.111 4.229 4.340 -0.000 0.000 0.279 139 L C -0.112 176.555 176.870 -0.340 0.000 1.227 139 L CA 0.590 55.159 54.840 -0.451 0.000 0.900 139 L CB 0.101 41.844 42.059 -0.527 0.000 1.144 139 L HN 0.537 nan 8.230 nan 0.000 0.496 140 H N 4.848 123.605 119.070 -0.522 0.000 2.519 140 H HA 0.421 4.977 4.556 -0.000 0.000 0.316 140 H C -0.611 174.166 175.328 -0.919 0.000 1.065 140 H CA -0.781 54.904 56.048 -0.604 0.000 1.264 140 H CB 0.485 29.885 29.762 -0.604 0.000 1.413 140 H HN 0.546 nan 8.280 nan 0.000 0.465 141 R N 3.626 123.571 120.500 -0.926 0.000 2.390 141 R HA 0.066 4.406 4.340 -0.000 0.000 0.291 141 R C -0.184 175.699 176.300 -0.695 0.000 1.070 141 R CA -0.688 54.919 56.100 -0.822 0.000 1.014 141 R CB 0.397 30.289 30.300 -0.680 0.000 1.007 141 R HN 0.647 nan 8.270 nan 0.000 0.466 142 N N 1.859 120.140 118.700 -0.699 0.000 2.411 142 N HA 0.026 4.766 4.740 -0.000 0.000 0.259 142 N C 1.104 176.507 175.510 -0.177 0.000 1.103 142 N CA 0.142 52.958 53.050 -0.389 0.000 0.954 142 N CB 1.050 39.361 38.487 -0.294 0.000 1.085 142 N HN 0.600 nan 8.380 nan 0.000 0.485 143 R N 2.737 123.210 120.500 -0.045 0.000 2.241 143 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 143 R C 1.718 178.040 176.300 0.036 0.000 1.101 143 R CA 1.520 57.615 56.100 -0.009 0.000 0.995 143 R CB -1.215 29.104 30.300 0.033 0.000 0.870 143 R HN 0.629 nan 8.270 nan 0.000 0.463 144 G N -1.509 107.343 108.800 0.087 0.000 3.042 144 G HA2 0.138 4.098 3.960 -0.000 0.000 0.212 144 G HA3 0.138 4.098 3.960 -0.000 0.000 0.212 144 G C 0.312 175.224 174.900 0.021 0.000 1.166 144 G CA -0.224 44.946 45.100 0.117 0.000 0.767 144 G HN 0.615 nan 8.290 nan 0.000 0.546 145 Y N 2.059 122.267 120.300 -0.153 0.000 2.511 145 Y HA 0.420 4.970 4.550 -0.000 0.000 0.332 145 Y C 0.043 175.867 175.900 -0.127 0.000 1.177 145 Y CA -0.682 57.336 58.100 -0.138 0.000 1.422 145 Y CB 0.650 39.002 38.460 -0.180 0.000 1.271 145 Y HN -0.116 nan 8.280 nan 0.000 0.550 146 R N 5.528 125.517 120.500 -0.851 0.000 2.415 146 R HA 0.086 4.426 4.340 -0.000 0.000 0.292 146 R C -0.013 175.738 176.300 -0.915 0.000 1.295 146 R CA -0.410 55.172 56.100 -0.864 0.000 1.137 146 R CB 0.757 30.302 30.300 -1.260 0.000 1.135 146 R HN 0.873 nan 8.270 nan 0.000 0.560 147 D N 1.582 121.516 120.400 -0.777 0.000 2.178 147 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 147 D C 1.345 177.555 176.300 -0.150 0.000 0.974 147 D CA 1.240 55.015 54.000 -0.375 0.000 0.841 147 D CB 0.590 41.415 40.800 0.041 0.000 0.953 147 D HN 0.248 nan 8.370 nan 0.000 0.478 148 R N -0.672 119.722 120.500 -0.176 0.000 2.189 148 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 148 R C 2.100 178.389 176.300 -0.019 0.000 1.092 148 R CA 0.674 56.735 56.100 -0.066 0.000 0.989 148 R CB -0.432 29.844 30.300 -0.040 0.000 0.876 148 R HN 0.504 nan 8.270 nan 0.000 0.457 149 Y N -0.940 119.141 120.300 -0.365 0.000 2.242 149 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 149 Y C 1.368 176.886 175.900 -0.637 0.000 1.137 149 Y CA 0.667 58.387 58.100 -0.633 0.000 1.181 149 Y CB 0.059 37.822 38.460 -1.162 0.000 0.989 149 Y HN 0.060 nan 8.280 nan 0.000 0.527 150 Y N -1.725 118.626 120.300 0.085 0.000 2.444 150 Y HA 0.005 4.555 4.550 -0.000 0.000 0.252 150 Y C 2.429 178.356 175.900 0.046 0.000 1.091 150 Y CA 0.234 58.372 58.100 0.063 0.000 1.276 150 Y CB -0.273 38.235 38.460 0.079 0.000 1.170 150 Y HN -0.019 nan 8.280 nan 0.000 0.517 151 S N 0.465 116.242 115.700 0.129 0.000 2.447 151 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 151 S C 1.229 175.868 174.600 0.065 0.000 1.006 151 S CA 1.356 59.617 58.200 0.102 0.000 0.957 151 S CB -0.997 62.247 63.200 0.074 0.000 0.773 151 S HN 0.734 nan 8.310 nan 0.000 0.507 152 N N 0.302 119.029 118.700 0.045 0.000 2.280 152 N HA 0.259 4.999 4.740 -0.000 0.000 0.192 152 N C 0.066 175.592 175.510 0.027 0.000 1.109 152 N CA -0.265 52.800 53.050 0.025 0.000 0.855 152 N CB -0.079 38.411 38.487 0.005 0.000 0.974 152 N HN 0.328 nan 8.380 nan 0.000 0.482 153 L N -0.196 121.058 121.223 0.052 0.000 2.334 153 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 153 L C -0.666 176.232 176.870 0.047 0.000 1.020 153 L CA -0.998 53.873 54.840 0.051 0.000 0.812 153 L CB 1.479 43.590 42.059 0.087 0.000 1.264 153 L HN 0.069 nan 8.230 nan 0.000 0.439 154 D N 0.290 120.699 120.400 0.016 0.000 2.585 154 D HA 0.449 5.089 4.640 -0.000 0.000 0.254 154 D C -0.451 175.827 176.300 -0.036 0.000 1.067 154 D CA -0.659 53.340 54.000 -0.001 0.000 1.090 154 D CB 1.725 42.520 40.800 -0.008 0.000 1.408 154 D HN 0.419 nan 8.370 nan 0.000 0.554 155 I N -0.768 119.768 120.570 -0.056 0.000 3.112 155 I HA 0.483 4.653 4.170 -0.000 0.000 0.284 155 I C 0.272 176.289 176.117 -0.167 0.000 1.227 155 I CA -0.797 60.429 61.300 -0.124 0.000 1.369 155 I CB 0.474 38.409 38.000 -0.109 0.000 1.376 155 I HN 0.294 nan 8.210 nan 0.000 0.608 156 A N 4.527 127.151 122.820 -0.328 0.000 2.425 156 A HA 0.507 4.827 4.320 -0.000 0.000 0.249 156 A C -2.148 175.341 177.584 -0.158 0.000 1.084 156 A CA -1.199 50.653 52.037 -0.310 0.000 0.781 156 A CB -0.789 17.840 19.000 -0.619 0.000 1.019 156 A HN 0.713 nan 8.150 nan 0.000 0.490 157 P HA 0.236 nan 4.420 nan 0.000 0.272 157 P C 0.754 178.022 177.300 -0.053 0.000 1.223 157 P CA 0.348 63.419 63.100 -0.048 0.000 0.784 157 P CB 0.982 32.658 31.700 -0.040 0.000 0.923 158 A N 2.950 125.716 122.820 -0.090 0.000 1.940 158 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 158 A C 2.221 179.363 177.584 -0.736 0.000 1.176 158 A CA 2.209 54.102 52.037 -0.241 0.000 0.631 158 A CB -1.662 17.249 19.000 -0.148 0.000 0.814 158 A HN 0.588 nan 8.150 nan 0.000 0.446 159 A N -0.243 122.238 122.820 -0.564 0.000 1.986 159 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 159 A C 1.605 179.014 177.584 -0.291 0.000 1.171 159 A CA 1.948 53.678 52.037 -0.512 0.000 0.640 159 A CB -0.454 18.494 19.000 -0.086 0.000 0.811 159 A HN 0.500 nan 8.150 nan 0.000 0.451 160 D N -1.287 119.033 120.400 -0.134 0.000 2.350 160 D HA 0.075 4.715 4.640 -0.000 0.000 0.213 160 D C 1.723 178.072 176.300 0.083 0.000 1.031 160 D CA 0.944 54.956 54.000 0.021 0.000 0.861 160 D CB -0.037 40.812 40.800 0.081 0.000 0.926 160 D HN 0.467 nan 8.370 nan 0.000 0.520 161 G N -0.401 108.410 108.800 0.019 0.000 2.838 161 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.210 161 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.210 161 G C 1.020 175.863 174.900 -0.095 0.000 1.153 161 G CA -0.075 44.953 45.100 -0.119 0.000 0.778 161 G HN 0.141 nan 8.290 nan 0.000 0.539 162 Y N 1.642 121.916 120.300 -0.044 0.000 2.207 162 Y HA -0.050 4.500 4.550 -0.000 0.000 0.287 162 Y C 2.855 178.710 175.900 -0.075 0.000 1.156 162 Y CA 0.459 58.566 58.100 0.013 0.000 1.182 162 Y CB -0.969 37.448 38.460 -0.072 0.000 0.979 162 Y HN 0.189 nan 8.280 nan 0.000 0.521 163 G N -0.560 108.049 108.800 -0.319 0.000 2.498 163 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 163 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 163 G C 1.360 176.299 174.900 0.065 0.000 1.119 163 G CA 0.573 45.556 45.100 -0.195 0.000 0.766 163 G HN 0.415 nan 8.290 nan 0.000 0.552 164 L N 0.395 121.608 121.223 -0.018 0.000 2.628 164 L HA 0.322 4.662 4.340 -0.000 0.000 0.229 164 L C 2.783 179.608 176.870 -0.076 0.000 1.137 164 L CA 0.148 54.960 54.840 -0.047 0.000 0.909 164 L CB 0.276 42.216 42.059 -0.199 0.000 1.137 164 L HN 0.209 nan 8.230 nan 0.000 0.470 165 A N 0.406 123.178 122.820 -0.081 0.000 1.902 165 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 165 A C 1.904 179.168 177.584 -0.534 0.000 1.181 165 A CA 1.172 52.949 52.037 -0.433 0.000 0.623 165 A CB -0.784 17.787 19.000 -0.716 0.000 0.818 165 A HN 0.494 nan 8.150 nan 0.000 0.443 166 G N -1.426 107.265 108.800 -0.182 0.000 2.273 166 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.280 166 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.280 166 G C -0.039 174.775 174.900 -0.143 0.000 1.047 166 G CA 0.184 45.300 45.100 0.028 0.000 0.869 166 G HN 0.354 nan 8.290 nan 0.000 0.502 167 F N 0.167 119.882 119.950 -0.391 0.000 2.589 167 F HA 0.324 4.851 4.527 -0.000 0.000 0.352 167 F C -0.837 174.918 175.800 -0.075 0.000 1.168 167 F CA -1.367 56.187 58.000 -0.744 0.000 1.353 167 F CB -0.123 37.884 39.000 -1.656 0.000 1.116 167 F HN -0.005 nan 8.300 nan 0.000 0.608 168 P HA 0.014 nan 4.420 nan 0.000 0.268 168 P C -2.068 175.458 177.300 0.377 0.000 1.208 168 P CA -0.868 62.371 63.100 0.233 0.000 0.777 168 P CB 0.119 31.926 31.700 0.179 0.000 0.875 169 P HA -0.180 nan 4.420 nan 0.000 0.216 169 P C 0.771 178.200 177.300 0.215 0.000 1.150 169 P CA 1.694 64.908 63.100 0.191 0.000 0.843 169 P CB -0.096 31.642 31.700 0.062 0.000 0.787 170 E N -2.737 117.563 120.200 0.167 0.000 2.489 170 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 170 E C 0.396 177.051 176.600 0.091 0.000 1.057 170 E CA -0.217 56.247 56.400 0.106 0.000 0.866 170 E CB -0.453 29.274 29.700 0.045 0.000 0.916 170 E HN 0.459 nan 8.360 nan 0.000 0.500 171 H N 1.501 120.572 119.070 0.003 0.000 2.928 171 H HA -0.004 4.551 4.556 -0.000 0.000 0.338 171 H C 1.721 176.855 175.328 -0.323 0.000 1.047 171 H CA 0.153 56.044 56.048 -0.262 0.000 1.435 171 H CB 0.705 30.161 29.762 -0.511 0.000 1.428 171 H HN 0.031 nan 8.280 nan 0.000 0.590 172 R N 3.580 123.831 120.500 -0.416 0.000 2.237 172 R HA -0.083 4.256 4.340 -0.000 0.000 0.219 172 R C 1.757 177.897 176.300 -0.267 0.000 1.080 172 R CA 1.040 56.980 56.100 -0.267 0.000 0.995 172 R CB -0.225 29.907 30.300 -0.279 0.000 0.875 172 R HN 0.531 nan 8.270 nan 0.000 0.462 173 A N 1.323 123.807 122.820 -0.561 0.000 2.019 173 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 173 A C 1.478 178.876 177.584 -0.310 0.000 1.164 173 A CA 0.967 52.479 52.037 -0.874 0.000 0.644 173 A CB -0.983 16.479 19.000 -2.564 0.000 0.805 173 A HN 0.628 nan 8.150 nan 0.000 0.449 174 W N -0.526 120.668 121.300 -0.177 0.000 2.825 174 W HA 0.061 4.720 4.660 -0.000 0.000 0.243 174 W C 1.835 178.365 176.519 0.019 0.000 1.293 174 W CA 0.229 57.578 57.345 0.006 0.000 1.403 174 W CB 0.137 29.596 29.460 -0.001 0.000 1.134 174 W HN 0.206 nan 8.180 nan 0.000 0.666 175 R N 0.253 120.863 120.500 0.184 0.000 2.427 175 R HA 0.152 4.492 4.340 -0.000 0.000 0.262 175 R C -0.248 176.103 176.300 0.085 0.000 0.943 175 R CA 0.247 56.410 56.100 0.105 0.000 1.081 175 R CB 0.131 30.465 30.300 0.056 0.000 1.166 175 R HN 0.195 nan 8.270 nan 0.000 0.534 176 E N 0.560 120.845 120.200 0.142 0.000 2.336 176 E HA 0.198 4.548 4.350 -0.000 0.000 0.267 176 E C -0.786 175.880 176.600 0.110 0.000 0.906 176 E CA -0.937 55.546 56.400 0.138 0.000 0.781 176 E CB 1.683 31.517 29.700 0.224 0.000 1.261 176 E HN -0.061 nan 8.360 nan 0.000 0.436 177 E N 2.420 122.619 120.200 -0.001 0.000 2.413 177 E HA 0.014 4.364 4.350 -0.000 0.000 0.263 177 E C -1.592 174.751 176.600 -0.428 0.000 1.015 177 E CA -1.172 55.150 56.400 -0.129 0.000 0.916 177 E CB 0.536 30.187 29.700 -0.081 0.000 0.947 177 E HN 0.350 nan 8.360 nan 0.000 0.440 178 P HA 0.038 nan 4.420 nan 0.000 0.257 178 P C 0.803 177.923 177.300 -0.299 0.000 1.241 178 P CA 0.359 63.089 63.100 -0.617 0.000 0.816 178 P CB 0.238 31.258 31.700 -1.133 0.000 1.150 179 W N 0.028 121.354 121.300 0.044 0.000 2.519 179 W HA 0.088 4.748 4.660 -0.000 0.000 0.266 179 W C 1.937 178.679 176.519 0.373 0.000 1.253 179 W CA -0.122 57.394 57.345 0.286 0.000 1.274 179 W CB -0.928 28.603 29.460 0.119 0.000 1.114 179 W HN -0.023 nan 8.180 nan 0.000 0.596 180 I N 0.838 121.582 120.570 0.289 0.000 2.300 180 I HA -0.360 3.810 4.170 -0.000 0.000 0.252 180 I C 2.289 178.358 176.117 -0.081 0.000 1.119 180 I CA 1.674 63.015 61.300 0.069 0.000 1.384 180 I CB -0.203 37.711 38.000 -0.143 0.000 1.062 180 I HN -0.039 nan 8.210 nan 0.000 0.426 181 H N -0.399 118.722 119.070 0.086 0.000 2.555 181 H HA 0.051 4.607 4.556 -0.000 0.000 0.269 181 H C 0.742 175.846 175.328 -0.373 0.000 0.988 181 H CA 0.864 56.822 56.048 -0.151 0.000 1.178 181 H CB -0.057 29.571 29.762 -0.224 0.000 1.373 181 H HN 0.600 nan 8.280 nan 0.000 0.588 182 H N -0.944 118.302 119.070 0.294 0.000 2.785 182 H HA 0.370 4.926 4.556 -0.000 0.000 0.268 182 H C 0.673 176.030 175.328 0.047 0.000 1.153 182 H CA -0.123 56.071 56.048 0.243 0.000 1.111 182 H CB 0.652 30.656 29.762 0.403 0.000 1.633 182 H HN 0.112 nan 8.280 nan 0.000 0.576 183 A N 3.000 125.859 122.820 0.066 0.000 2.511 183 A HA 0.263 4.582 4.320 -0.000 0.000 0.242 183 A C -1.967 175.356 177.584 -0.435 0.000 1.069 183 A CA -0.839 51.023 52.037 -0.292 0.000 0.763 183 A CB -0.006 18.967 19.000 -0.045 0.000 1.001 183 A HN 0.024 nan 8.150 nan 0.000 0.498 184 P HA 0.173 nan 4.420 nan 0.000 0.268 184 P C -2.482 174.651 177.300 -0.279 0.000 1.208 184 P CA -0.824 62.003 63.100 -0.454 0.000 0.777 184 P CB -0.253 31.122 31.700 -0.542 0.000 0.875 185 P HA 0.026 nan 4.420 nan 0.000 0.267 185 P C 0.862 178.100 177.300 -0.103 0.000 1.205 185 P CA 0.847 63.880 63.100 -0.112 0.000 0.765 185 P CB 0.213 31.867 31.700 -0.076 0.000 0.828 186 G N 2.029 110.781 108.800 -0.079 0.000 2.225 186 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 186 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 186 G C 0.416 175.285 174.900 -0.053 0.000 0.988 186 G CA 0.408 45.475 45.100 -0.055 0.000 0.625 186 G HN 0.874 nan 8.290 nan 0.000 0.527 187 S N 0.000 115.642 115.700 -0.096 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 187 S CB 0.000 63.032 63.200 -0.280 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517