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 2v1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE PETLVKVKDA EDQLcRTSHR PcRVGYIELD LNSGKILESF RPEERFPMMS DATA SEQUENCE TFKVLLcGAV LSRIDAGQEQ LGRRIHYSQN DLVKYSPVTE KHLTDGMTVR DATA SEQUENCE ELcSAAITMS DNTAANLLLT TIGGPKELTA FLHNMGDHVT RLDRWEPELN DATA SEQUENCE EAIPNDERDT TMPVAMATTL RKLLTGELLT LASRQQLIDW MEADKVAGPL DATA SEQUENCE LRSALPAGWF IADKSGAGRR GSRGIIAALG PDGKPSRIVV IYTTGSRKKT DATA SEQUENCE DERNRQIAEI GASLIKHWGL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.252 177.300 -0.080 0.000 1.155 1 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 2 E N 1.284 121.366 120.200 -0.197 0.000 2.038 2 E HA -0.087 4.281 4.350 0.030 0.000 0.195 2 E C 1.789 178.291 176.600 -0.163 0.000 1.000 2 E CA 2.379 58.605 56.400 -0.289 0.000 0.803 2 E CB -0.918 28.292 29.700 -0.817 0.000 0.750 2 E HN 0.419 nan 8.360 nan 0.000 0.448 3 T N 1.198 115.687 114.554 -0.109 0.000 2.788 3 T HA -0.102 4.266 4.350 0.030 0.000 0.268 3 T C 1.847 176.477 174.700 -0.118 0.000 1.044 3 T CA 0.963 63.018 62.100 -0.075 0.000 1.139 3 T CB -0.258 68.599 68.868 -0.020 0.000 0.867 3 T HN 0.061 nan 8.240 nan 0.000 0.454 4 L N 0.673 121.881 121.223 -0.025 0.000 2.093 4 L HA -0.061 4.297 4.340 0.030 0.000 0.208 4 L C 2.649 179.499 176.870 -0.034 0.000 1.085 4 L CA 0.714 55.568 54.840 0.023 0.000 0.755 4 L CB -0.769 41.376 42.059 0.143 0.000 0.904 4 L HN 0.147 nan 8.230 nan 0.000 0.435 5 V N 0.224 120.114 119.914 -0.041 0.000 2.343 5 V HA -0.284 3.854 4.120 0.030 0.000 0.247 5 V C 2.606 178.645 176.094 -0.090 0.000 1.051 5 V CA 1.945 64.219 62.300 -0.044 0.000 1.036 5 V CB -0.473 31.326 31.823 -0.039 0.000 0.654 5 V HN 0.375 nan 8.190 nan 0.000 0.451 6 K N 0.415 120.744 120.400 -0.118 0.000 2.097 6 K HA -0.098 4.240 4.320 0.030 0.000 0.205 6 K C 1.840 178.307 176.600 -0.221 0.000 1.050 6 K CA 1.581 57.785 56.287 -0.139 0.000 0.938 6 K CB -0.682 31.744 32.500 -0.124 0.000 0.718 6 K HN 0.283 nan 8.250 nan 0.000 0.442 7 V N 1.369 121.086 119.914 -0.329 0.000 2.343 7 V HA -0.212 3.926 4.120 0.030 0.000 0.247 7 V C 2.480 178.209 176.094 -0.609 0.000 1.051 7 V CA 2.080 64.067 62.300 -0.521 0.000 1.036 7 V CB -0.508 30.891 31.823 -0.708 0.000 0.654 7 V HN 0.437 nan 8.190 nan 0.000 0.451 8 K N 0.198 120.296 120.400 -0.504 0.000 2.057 8 K HA -0.284 4.054 4.320 0.030 0.000 0.207 8 K C 1.937 178.477 176.600 -0.099 0.000 1.049 8 K CA 2.217 58.374 56.287 -0.216 0.000 0.931 8 K CB -0.296 32.237 32.500 0.055 0.000 0.714 8 K HN 0.532 nan 8.250 nan 0.000 0.440 9 D N 0.001 120.340 120.400 -0.101 0.000 2.117 9 D HA -0.121 4.537 4.640 0.030 0.000 0.197 9 D C 1.710 177.966 176.300 -0.073 0.000 0.987 9 D CA 1.493 55.455 54.000 -0.064 0.000 0.829 9 D CB -0.041 40.723 40.800 -0.060 0.000 0.961 9 D HN 0.323 nan 8.370 nan 0.000 0.460 10 A N 0.420 123.171 122.820 -0.116 0.000 1.883 10 A HA -0.253 4.085 4.320 0.030 0.000 0.217 10 A C 2.210 179.755 177.584 -0.065 0.000 1.186 10 A CA 2.002 53.978 52.037 -0.102 0.000 0.624 10 A CB -0.903 18.008 19.000 -0.148 0.000 0.822 10 A HN 0.452 nan 8.150 nan 0.000 0.444 11 E N -0.474 119.685 120.200 -0.069 0.000 2.072 11 E HA -0.221 4.147 4.350 0.030 0.000 0.191 11 E C 1.326 177.944 176.600 0.029 0.000 0.985 11 E CA 1.251 57.659 56.400 0.014 0.000 0.801 11 E CB -0.124 29.630 29.700 0.090 0.000 0.750 11 E HN 0.544 nan 8.360 nan 0.000 0.452 12 D N 0.377 120.788 120.400 0.017 0.000 2.097 12 D HA -0.220 4.438 4.640 0.030 0.000 0.195 12 D C 1.905 178.206 176.300 0.002 0.000 0.989 12 D CA 1.130 55.141 54.000 0.019 0.000 0.827 12 D CB -0.381 40.429 40.800 0.016 0.000 0.966 12 D HN 0.319 nan 8.370 nan 0.000 0.456 13 Q N 0.120 119.914 119.800 -0.011 0.000 2.050 13 Q HA -0.097 4.261 4.340 0.030 0.000 0.202 13 Q C 2.285 178.276 176.000 -0.015 0.000 0.980 13 Q CA 0.947 56.741 55.803 -0.015 0.000 0.840 13 Q CB -0.081 28.643 28.738 -0.023 0.000 0.898 13 Q HN 0.266 nan 8.270 nan 0.000 0.424 14 L N -0.593 120.624 121.223 -0.010 0.000 2.217 14 L HA -0.113 4.245 4.340 0.030 0.000 0.211 14 L C 2.071 178.937 176.870 -0.007 0.000 1.107 14 L CA 0.411 55.248 54.840 -0.005 0.000 0.783 14 L CB 0.063 42.127 42.059 0.007 0.000 0.919 14 L HN 0.429 nan 8.230 nan 0.000 0.442 15 c N -2.120 116.479 118.600 -0.002 0.000 2.935 15 c HA 0.108 4.696 4.570 0.030 0.000 0.308 15 c C 2.607 176.672 174.090 -0.041 0.000 1.263 15 c CA -0.613 55.710 56.329 -0.009 0.000 1.738 15 c CB -0.170 42.357 42.510 0.028 0.000 2.237 15 c HN 0.401 nan 8.230 nan 0.000 0.600 16 R N 1.582 122.064 120.500 -0.031 0.000 2.224 16 R HA -0.238 4.120 4.340 0.030 0.000 0.251 16 R C 1.534 177.779 176.300 -0.092 0.000 1.123 16 R CA 2.482 58.560 56.100 -0.037 0.000 0.944 16 R CB -0.648 29.638 30.300 -0.024 0.000 0.910 16 R HN 0.670 nan 8.270 nan 0.000 0.440 17 T N -2.631 111.827 114.554 -0.160 0.000 3.293 17 T HA 0.151 4.519 4.350 0.030 0.000 0.276 17 T C 1.094 175.402 174.700 -0.653 0.000 1.003 17 T CA 0.197 62.074 62.100 -0.372 0.000 0.916 17 T CB 0.795 69.547 68.868 -0.192 0.000 1.134 17 T HN 0.239 nan 8.240 nan 0.000 0.530 18 S N 1.603 117.071 115.700 -0.388 0.000 2.406 18 S HA -0.115 4.373 4.470 0.030 0.000 0.228 18 S C 0.986 175.451 174.600 -0.227 0.000 1.020 18 S CA 0.942 58.990 58.200 -0.253 0.000 0.965 18 S CB -1.023 62.123 63.200 -0.091 0.000 0.798 18 S HN 0.827 nan 8.310 nan 0.000 0.488 19 H N 1.706 120.786 119.070 0.016 0.000 2.820 19 H HA -0.170 4.404 4.556 0.030 0.000 0.295 19 H C 0.269 175.604 175.328 0.011 0.000 1.187 19 H CA 0.961 57.017 56.048 0.012 0.000 1.144 19 H CB -1.728 28.041 29.762 0.010 0.000 1.354 19 H HN 0.864 nan 8.280 nan 0.000 0.395 20 R N -2.283 118.260 120.500 0.072 0.000 2.728 20 R HA 0.460 4.818 4.340 0.030 0.000 0.274 20 R C -3.488 172.827 176.300 0.024 0.000 1.032 20 R CA -2.168 53.961 56.100 0.048 0.000 0.866 20 R CB 0.882 31.209 30.300 0.044 0.000 1.263 20 R HN -0.184 nan 8.270 nan 0.000 0.475 21 P HA 0.015 nan 4.420 nan 0.000 0.261 21 P C -0.786 176.518 177.300 0.007 0.000 1.173 21 P CA -0.155 62.945 63.100 0.000 0.000 0.760 21 P CB 0.354 32.042 31.700 -0.019 0.000 0.783 22 c N 5.028 123.639 118.600 0.018 0.000 2.891 22 c HA 0.795 5.383 4.570 0.030 0.000 0.342 22 c C -1.133 173.009 174.090 0.086 0.000 1.126 22 c CA -0.354 56.004 56.329 0.049 0.000 1.322 22 c CB 0.789 43.321 42.510 0.036 0.000 1.763 22 c HN 0.885 nan 8.230 nan 0.000 0.491 23 R N 3.695 124.292 120.500 0.162 0.000 2.716 23 R HA 0.861 5.219 4.340 0.030 0.000 0.271 23 R C -2.192 174.372 176.300 0.440 0.000 1.028 23 R CA -0.821 55.443 56.100 0.273 0.000 0.883 23 R CB 1.245 31.670 30.300 0.209 0.000 1.250 23 R HN 0.388 nan 8.270 nan 0.000 0.465 24 V N 0.252 120.444 119.914 0.464 0.000 2.680 24 V HA 0.817 4.955 4.120 0.030 0.000 0.309 24 V C -0.039 176.351 176.094 0.494 0.000 1.052 24 V CA -0.341 62.165 62.300 0.344 0.000 0.908 24 V CB 2.002 33.881 31.823 0.094 0.000 1.001 24 V HN 0.946 nan 8.190 nan 0.000 0.431 25 G N 2.161 111.022 108.800 0.102 0.000 2.524 25 G HA2 0.681 4.659 3.960 0.030 0.000 0.310 25 G HA3 0.681 4.659 3.960 0.030 0.000 0.310 25 G C -2.144 172.837 174.900 0.134 0.000 1.279 25 G CA -0.529 44.668 45.100 0.162 0.000 0.974 25 G HN 0.678 nan 8.290 nan 0.000 0.484 26 Y N 1.147 121.513 120.300 0.110 0.000 2.519 26 Y HA 0.743 5.311 4.550 0.030 0.000 0.336 26 Y C -1.679 174.268 175.900 0.078 0.000 1.089 26 Y CA -1.454 56.671 58.100 0.041 0.000 1.025 26 Y CB 1.817 40.290 38.460 0.021 0.000 1.318 26 Y HN 0.696 nan 8.280 nan 0.000 0.452 27 I N 4.505 124.724 120.570 -0.585 0.000 2.841 27 I HA 0.441 4.629 4.170 0.030 0.000 0.298 27 I C -1.892 173.824 176.117 -0.669 0.000 1.304 27 I CA -0.493 60.413 61.300 -0.655 0.000 1.019 27 I CB 2.128 39.990 38.000 -0.230 0.000 1.282 27 I HN 0.816 nan 8.210 nan 0.000 0.432 28 E N 7.442 127.308 120.200 -0.556 0.000 2.218 28 E HA 0.535 4.903 4.350 0.030 0.000 0.263 28 E C -1.939 174.551 176.600 -0.182 0.000 0.879 28 E CA -0.615 55.617 56.400 -0.280 0.000 0.762 28 E CB 1.560 31.145 29.700 -0.191 0.000 1.166 28 E HN 0.543 nan 8.360 nan 0.000 0.415 29 L N 3.110 124.263 121.223 -0.117 0.000 2.334 29 L HA 0.392 4.750 4.340 0.030 0.000 0.273 29 L C -0.159 176.662 176.870 -0.082 0.000 1.013 29 L CA -1.138 53.650 54.840 -0.088 0.000 0.816 29 L CB 1.691 43.718 42.059 -0.053 0.000 1.278 29 L HN 0.621 nan 8.230 nan 0.000 0.431 30 D N 1.064 121.416 120.400 -0.081 0.000 2.371 30 D HA 0.070 4.728 4.640 0.030 0.000 0.256 30 D C 0.726 177.005 176.300 -0.034 0.000 1.193 30 D CA -0.288 53.671 54.000 -0.067 0.000 0.881 30 D CB 1.161 41.921 40.800 -0.065 0.000 1.143 30 D HN 0.353 nan 8.370 nan 0.000 0.473 31 L N 5.117 126.331 121.223 -0.015 0.000 2.017 31 L HA -0.115 4.243 4.340 0.030 0.000 0.208 31 L C 1.731 178.594 176.870 -0.012 0.000 1.073 31 L CA 1.671 56.511 54.840 -0.001 0.000 0.745 31 L CB -0.909 41.158 42.059 0.014 0.000 0.894 31 L HN 0.605 nan 8.230 nan 0.000 0.432 32 N N -0.954 117.735 118.700 -0.018 0.000 2.106 32 N HA -0.163 4.595 4.740 0.030 0.000 0.188 32 N C 1.850 177.348 175.510 -0.020 0.000 1.029 32 N CA 1.758 54.796 53.050 -0.020 0.000 0.848 32 N CB 0.077 38.551 38.487 -0.023 0.000 1.007 32 N HN 0.600 nan 8.380 nan 0.000 0.423 33 S N -1.692 113.994 115.700 -0.023 0.000 2.492 33 S HA 0.262 4.750 4.470 0.030 0.000 0.218 33 S C 1.427 176.013 174.600 -0.023 0.000 1.016 33 S CA 0.911 59.097 58.200 -0.023 0.000 0.916 33 S CB 0.348 63.533 63.200 -0.026 0.000 0.791 33 S HN 0.482 nan 8.310 nan 0.000 0.513 34 G N 1.583 110.368 108.800 -0.026 0.000 2.176 34 G HA2 -0.316 3.662 3.960 0.030 0.000 0.253 34 G HA3 -0.316 3.662 3.960 0.030 0.000 0.253 34 G C -0.007 174.873 174.900 -0.034 0.000 0.979 34 G CA 0.337 45.421 45.100 -0.026 0.000 0.641 34 G HN 0.822 nan 8.290 nan 0.000 0.530 35 K N 0.920 121.297 120.400 -0.038 0.000 2.451 35 K HA 0.380 4.718 4.320 0.030 0.000 0.280 35 K C 0.825 177.392 176.600 -0.056 0.000 1.020 35 K CA -0.485 55.776 56.287 -0.043 0.000 1.008 35 K CB 0.045 32.519 32.500 -0.044 0.000 0.917 35 K HN 0.279 nan 8.250 nan 0.000 0.478 36 I N 7.211 127.749 120.570 -0.054 0.000 2.505 36 I HA -0.088 4.100 4.170 0.030 0.000 0.287 36 I C 1.091 177.165 176.117 -0.072 0.000 1.104 36 I CA -0.049 61.211 61.300 -0.068 0.000 1.387 36 I CB 0.429 38.395 38.000 -0.058 0.000 1.404 36 I HN 0.706 nan 8.210 nan 0.000 0.528 37 L N 6.046 127.212 121.223 -0.096 0.000 2.202 37 L HA 0.124 4.482 4.340 0.030 0.000 0.205 37 L C 0.626 177.455 176.870 -0.068 0.000 1.083 37 L CA 0.728 55.513 54.840 -0.091 0.000 0.790 37 L CB -0.164 41.818 42.059 -0.128 0.000 0.942 37 L HN 0.717 nan 8.230 nan 0.000 0.452 38 E N -0.952 119.192 120.200 -0.093 0.000 2.396 38 E HA 0.485 4.853 4.350 0.030 0.000 0.280 38 E C -1.195 175.319 176.600 -0.144 0.000 1.065 38 E CA -0.780 55.593 56.400 -0.047 0.000 0.831 38 E CB 1.726 31.459 29.700 0.055 0.000 1.272 38 E HN -0.038 nan 8.360 nan 0.000 0.443 39 S N 0.781 116.467 115.700 -0.024 0.000 2.588 39 S HA 0.775 5.263 4.470 0.030 0.000 0.269 39 S C -1.693 173.040 174.600 0.223 0.000 1.157 39 S CA -0.945 57.242 58.200 -0.021 0.000 0.824 39 S CB 1.631 64.804 63.200 -0.046 0.000 1.126 39 S HN 0.705 nan 8.310 nan 0.000 0.464 40 F N 2.023 122.031 119.950 0.097 0.000 2.653 40 F HA 0.589 5.133 4.527 0.029 0.000 0.327 40 F C 0.193 176.081 175.800 0.148 0.000 1.195 40 F CA -0.419 57.668 58.000 0.146 0.000 0.993 40 F CB 1.483 40.610 39.000 0.213 0.000 1.259 40 F HN 0.925 nan 8.300 nan 0.000 0.478 41 R N 4.256 124.678 120.500 -0.129 0.000 3.322 41 R HA -0.159 4.199 4.340 0.030 0.000 0.253 41 R C -2.150 174.249 176.300 0.165 0.000 0.987 41 R CA 0.608 56.716 56.100 0.014 0.000 0.666 41 R CB -1.300 29.071 30.300 0.118 0.000 1.072 41 R HN 0.499 nan 8.270 nan 0.000 0.447 42 P HA -0.172 nan 4.420 nan 0.000 0.220 42 P C 0.298 177.665 177.300 0.113 0.000 1.148 42 P CA 1.329 64.488 63.100 0.099 0.000 0.803 42 P CB 0.241 31.963 31.700 0.036 0.000 0.782 43 E N -0.521 119.728 120.200 0.082 0.000 2.569 43 E HA 0.128 4.495 4.350 0.030 0.000 0.205 43 E C 0.127 176.759 176.600 0.052 0.000 1.006 43 E CA -0.174 56.262 56.400 0.060 0.000 0.985 43 E CB 0.331 30.044 29.700 0.022 0.000 1.060 43 E HN 0.430 nan 8.360 nan 0.000 0.460 44 E N 1.114 121.372 120.200 0.097 0.000 2.248 44 E HA 0.333 4.701 4.350 0.030 0.000 0.272 44 E C -0.114 176.472 176.600 -0.024 0.000 1.008 44 E CA -0.489 55.907 56.400 -0.005 0.000 0.856 44 E CB 1.562 31.227 29.700 -0.057 0.000 1.120 44 E HN -0.002 nan 8.360 nan 0.000 0.397 45 R N 1.309 121.679 120.500 -0.216 0.000 2.404 45 R HA 0.479 4.837 4.340 0.030 0.000 0.291 45 R C -0.780 175.211 176.300 -0.516 0.000 1.025 45 R CA -0.251 55.738 56.100 -0.185 0.000 0.991 45 R CB 0.676 30.898 30.300 -0.130 0.000 1.053 45 R HN 0.319 nan 8.270 nan 0.000 0.479 46 F N 1.425 121.277 119.950 -0.163 0.000 2.588 46 F HA 0.365 4.910 4.527 0.029 0.000 0.310 46 F C -2.101 173.522 175.800 -0.295 0.000 1.082 46 F CA -2.873 54.991 58.000 -0.227 0.000 0.929 46 F CB 1.814 40.602 39.000 -0.354 0.000 1.254 46 F HN 0.291 nan 8.300 nan 0.000 0.455 47 P HA 0.170 nan 4.420 nan 0.000 0.264 47 P C 0.518 177.762 177.300 -0.093 0.000 1.193 47 P CA 0.224 63.302 63.100 -0.036 0.000 0.763 47 P CB 0.538 32.255 31.700 0.028 0.000 0.810 48 M N 2.076 121.647 119.600 -0.048 0.000 2.175 48 M HA -0.115 4.383 4.480 0.030 0.000 0.264 48 M C 1.014 177.453 176.300 0.232 0.000 1.063 48 M CA 1.425 56.778 55.300 0.087 0.000 1.119 48 M CB -0.563 32.137 32.600 0.167 0.000 1.377 48 M HN 0.425 nan 8.290 nan 0.000 0.415 49 M N -1.439 118.267 119.600 0.176 0.000 7.319 49 M HA -0.361 4.137 4.480 0.030 0.000 0.104 49 M C 1.098 177.595 176.300 0.329 0.000 0.480 49 M CA 1.332 56.755 55.300 0.205 0.000 1.311 49 M CB -1.415 31.287 32.600 0.170 0.000 0.421 49 M HN 0.022 nan 8.290 nan 0.000 0.263 50 S N -0.117 115.726 115.700 0.239 0.000 2.547 50 S HA -0.075 4.413 4.470 0.030 0.000 0.235 50 S C 1.620 176.276 174.600 0.094 0.000 0.980 50 S CA 1.374 59.681 58.200 0.177 0.000 0.941 50 S CB -0.760 62.490 63.200 0.084 0.000 0.763 50 S HN 0.793 nan 8.310 nan 0.000 0.532 51 T N 0.543 115.204 114.554 0.179 0.000 2.929 51 T HA -0.167 4.201 4.350 0.030 0.000 0.271 51 T C 1.572 176.361 174.700 0.147 0.000 1.085 51 T CA 1.100 63.291 62.100 0.153 0.000 1.125 51 T CB -0.872 68.140 68.868 0.240 0.000 0.874 51 T HN 0.576 nan 8.240 nan 0.000 0.494 52 F N 2.068 122.071 119.950 0.089 0.000 2.333 52 F HA 0.172 4.716 4.527 0.028 0.000 0.300 52 F C 1.912 177.734 175.800 0.037 0.000 1.083 52 F CA 0.522 58.558 58.000 0.060 0.000 1.395 52 F CB -0.535 38.484 39.000 0.030 0.000 1.056 52 F HN 0.058 nan 8.300 nan 0.000 0.529 53 K N 0.800 120.711 120.400 -0.814 0.000 2.209 53 K HA -0.067 4.271 4.320 0.030 0.000 0.204 53 K C 2.042 178.439 176.600 -0.339 0.000 1.048 53 K CA 1.224 57.020 56.287 -0.819 0.000 0.940 53 K CB -0.332 31.788 32.500 -0.632 0.000 0.729 53 K HN 0.291 nan 8.250 nan 0.000 0.451 54 V N 1.805 121.629 119.914 -0.150 0.000 2.307 54 V HA -0.234 3.904 4.120 0.030 0.000 0.245 54 V C 2.125 178.235 176.094 0.026 0.000 1.045 54 V CA 1.588 63.877 62.300 -0.018 0.000 1.024 54 V CB -0.418 31.432 31.823 0.044 0.000 0.651 54 V HN 0.284 nan 8.190 nan 0.000 0.449 55 L N -0.747 120.510 121.223 0.056 0.000 2.046 55 L HA -0.182 4.176 4.340 0.030 0.000 0.208 55 L C 2.505 179.420 176.870 0.075 0.000 1.077 55 L CA 1.170 56.093 54.840 0.138 0.000 0.747 55 L CB -0.768 41.415 42.059 0.206 0.000 0.896 55 L HN 0.345 nan 8.230 nan 0.000 0.432 56 L N 0.104 121.325 121.223 -0.003 0.000 1.989 56 L HA -0.240 4.118 4.340 0.030 0.000 0.211 56 L C 2.505 179.305 176.870 -0.116 0.000 1.071 56 L CA 1.949 56.753 54.840 -0.060 0.000 0.749 56 L CB -0.741 41.225 42.059 -0.154 0.000 0.890 56 L HN 0.256 nan 8.230 nan 0.000 0.431 57 c N 0.063 118.600 118.600 -0.107 0.000 2.432 57 c HA 0.040 4.627 4.570 0.030 0.000 0.280 57 c C 2.753 176.852 174.090 0.015 0.000 1.353 57 c CA 0.288 56.586 56.329 -0.052 0.000 1.766 57 c CB -1.954 40.525 42.510 -0.051 0.000 1.924 57 c HN 0.784 nan 8.230 nan 0.000 0.509 58 G N 0.873 109.679 108.800 0.010 0.000 2.446 58 G HA2 -0.114 3.864 3.960 0.030 0.000 0.217 58 G HA3 -0.114 3.864 3.960 0.030 0.000 0.217 58 G C 1.891 176.604 174.900 -0.312 0.000 1.168 58 G CA 1.095 46.201 45.100 0.011 0.000 0.771 58 G HN 0.590 nan 8.290 nan 0.000 0.551 59 A N 0.015 122.454 122.820 -0.635 0.000 1.902 59 A HA 0.069 4.406 4.320 0.030 0.000 0.217 59 A C 2.624 179.899 177.584 -0.515 0.000 1.181 59 A CA 1.902 53.255 52.037 -1.140 0.000 0.623 59 A CB -0.660 17.836 19.000 -0.840 0.000 0.818 59 A HN 0.277 nan 8.150 nan 0.000 0.443 60 V N 0.031 119.788 119.914 -0.263 0.000 2.295 60 V HA -0.266 3.871 4.120 0.030 0.000 0.246 60 V C 2.559 178.612 176.094 -0.068 0.000 1.049 60 V CA 2.025 64.250 62.300 -0.125 0.000 1.024 60 V CB -0.774 31.006 31.823 -0.071 0.000 0.648 60 V HN 0.569 nan 8.190 nan 0.000 0.447 61 L N -0.211 120.993 121.223 -0.032 0.000 2.083 61 L HA -0.155 4.203 4.340 0.030 0.000 0.209 61 L C 2.710 179.576 176.870 -0.006 0.000 1.083 61 L CA 1.677 56.529 54.840 0.020 0.000 0.752 61 L CB -0.587 41.508 42.059 0.062 0.000 0.899 61 L HN 0.371 nan 8.230 nan 0.000 0.433 62 S N -0.070 115.596 115.700 -0.057 0.000 2.368 62 S HA -0.193 4.295 4.470 0.030 0.000 0.225 62 S C 2.150 176.753 174.600 0.005 0.000 1.030 62 S CA 1.307 59.512 58.200 0.009 0.000 0.999 62 S CB -0.057 63.171 63.200 0.047 0.000 0.844 62 S HN 0.330 nan 8.310 nan 0.000 0.459 63 R N 0.185 120.659 120.500 -0.042 0.000 2.081 63 R HA 0.027 4.385 4.340 0.030 0.000 0.235 63 R C 2.295 178.597 176.300 0.004 0.000 1.131 63 R CA 1.724 57.815 56.100 -0.015 0.000 0.960 63 R CB -0.477 29.802 30.300 -0.034 0.000 0.856 63 R HN 0.465 nan 8.270 nan 0.000 0.436 64 I N 1.030 121.603 120.570 0.004 0.000 2.179 64 I HA -0.291 3.897 4.170 0.030 0.000 0.242 64 I C 1.580 177.708 176.117 0.018 0.000 1.088 64 I CA 1.302 62.612 61.300 0.016 0.000 1.357 64 I CB -0.326 37.690 38.000 0.026 0.000 1.051 64 I HN 0.109 nan 8.210 nan 0.000 0.409 65 D N 1.111 121.524 120.400 0.021 0.000 2.149 65 D HA -0.162 4.496 4.640 0.030 0.000 0.198 65 D C 2.046 178.362 176.300 0.026 0.000 0.990 65 D CA 1.590 55.605 54.000 0.024 0.000 0.839 65 D CB -0.151 40.669 40.800 0.033 0.000 0.948 65 D HN 0.383 nan 8.370 nan 0.000 0.460 66 A N -0.383 122.454 122.820 0.029 0.000 2.238 66 A HA 0.388 4.726 4.320 0.030 0.000 0.208 66 A C 1.742 179.341 177.584 0.024 0.000 1.177 66 A CA 1.017 53.072 52.037 0.030 0.000 0.804 66 A CB -0.286 18.736 19.000 0.038 0.000 0.823 66 A HN 0.247 nan 8.150 nan 0.000 0.482 67 G N -0.901 107.911 108.800 0.020 0.000 2.153 67 G HA2 -0.326 3.652 3.960 0.030 0.000 0.252 67 G HA3 -0.326 3.652 3.960 0.030 0.000 0.252 67 G C 0.570 175.481 174.900 0.018 0.000 0.994 67 G CA 0.688 45.799 45.100 0.018 0.000 0.698 67 G HN 0.609 nan 8.290 nan 0.000 0.521 68 Q N -0.902 118.909 119.800 0.018 0.000 2.392 68 Q HA 0.356 4.714 4.340 0.030 0.000 0.203 68 Q C 0.772 176.781 176.000 0.015 0.000 0.917 68 Q CA 1.065 56.879 55.803 0.017 0.000 0.939 68 Q CB 0.606 29.354 28.738 0.017 0.000 1.063 68 Q HN 0.566 nan 8.270 nan 0.000 0.516 69 E N -0.041 120.168 120.200 0.015 0.000 2.407 69 E HA 0.258 4.626 4.350 0.030 0.000 0.279 69 E C -1.855 174.757 176.600 0.019 0.000 1.012 69 E CA -0.502 55.907 56.400 0.015 0.000 0.800 69 E CB 1.393 31.098 29.700 0.007 0.000 1.276 69 E HN -0.156 nan 8.360 nan 0.000 0.452 70 Q N 2.154 121.967 119.800 0.022 0.000 2.337 70 Q HA 0.453 4.811 4.340 0.030 0.000 0.270 70 Q C 0.389 176.409 176.000 0.034 0.000 1.043 70 Q CA -0.411 55.407 55.803 0.026 0.000 0.794 70 Q CB 1.968 30.719 28.738 0.022 0.000 1.281 70 Q HN 0.651 nan 8.270 nan 0.000 0.446 71 L N 0.637 121.887 121.223 0.045 0.000 2.081 71 L HA -0.179 4.179 4.340 0.030 0.000 0.212 71 L C 1.573 178.473 176.870 0.049 0.000 1.080 71 L CA 1.815 56.696 54.840 0.068 0.000 0.754 71 L CB -0.147 41.959 42.059 0.079 0.000 0.893 71 L HN 0.941 nan 8.230 nan 0.000 0.433 72 G N -0.958 107.862 108.800 0.033 0.000 2.985 72 G HA2 -0.054 3.924 3.960 0.030 0.000 0.209 72 G HA3 -0.054 3.924 3.960 0.030 0.000 0.209 72 G C 0.758 175.666 174.900 0.014 0.000 1.165 72 G CA -0.467 44.646 45.100 0.022 0.000 0.776 72 G HN 0.169 nan 8.290 nan 0.000 0.541 73 R N 0.826 121.335 120.500 0.016 0.000 2.449 73 R HA 0.247 4.605 4.340 0.030 0.000 0.296 73 R C 0.133 176.433 176.300 0.001 0.000 1.047 73 R CA -0.452 55.657 56.100 0.014 0.000 1.018 73 R CB 0.305 30.617 30.300 0.019 0.000 0.962 73 R HN 0.124 nan 8.270 nan 0.000 0.428 74 R N 4.985 125.483 120.500 -0.003 0.000 2.297 74 R HA 0.315 4.673 4.340 0.030 0.000 0.308 74 R C -0.715 175.562 176.300 -0.038 0.000 1.029 74 R CA -0.391 55.680 56.100 -0.048 0.000 0.929 74 R CB 0.736 30.997 30.300 -0.065 0.000 1.046 74 R HN 0.583 nan 8.270 nan 0.000 0.461 75 I N 4.387 124.919 120.570 -0.063 0.000 2.406 75 I HA 0.302 4.490 4.170 0.030 0.000 0.290 75 I C -0.050 176.051 176.117 -0.026 0.000 0.999 75 I CA -0.808 60.505 61.300 0.022 0.000 1.124 75 I CB 1.566 39.611 38.000 0.075 0.000 1.289 75 I HN 0.540 nan 8.210 nan 0.000 0.441 76 H N 5.619 124.752 119.070 0.105 0.000 2.567 76 H HA 0.595 5.169 4.556 0.030 0.000 0.345 76 H C -1.235 174.156 175.328 0.104 0.000 1.169 76 H CA -0.216 55.828 56.048 -0.008 0.000 1.227 76 H CB 2.270 31.993 29.762 -0.065 0.000 1.607 76 H HN 0.540 nan 8.280 nan 0.000 0.534 77 Y N -1.887 118.501 120.300 0.147 0.000 2.725 77 Y HA 0.396 4.963 4.550 0.029 0.000 0.333 77 Y C -0.647 175.294 175.900 0.067 0.000 1.242 77 Y CA -1.200 56.947 58.100 0.079 0.000 1.059 77 Y CB 0.827 39.315 38.460 0.047 0.000 1.306 77 Y HN 0.483 nan 8.280 nan 0.000 0.454 78 S N 0.119 115.946 115.700 0.211 0.000 2.638 78 S HA 0.214 4.702 4.470 0.030 0.000 0.298 78 S C 0.815 175.507 174.600 0.153 0.000 1.111 78 S CA -0.088 58.176 58.200 0.106 0.000 1.027 78 S CB 1.543 64.785 63.200 0.070 0.000 1.064 78 S HN 0.959 nan 8.310 nan 0.000 0.525 79 Q N 2.398 122.250 119.800 0.086 0.000 2.197 79 Q HA -0.202 4.156 4.340 0.030 0.000 0.207 79 Q C 0.735 176.779 176.000 0.073 0.000 0.984 79 Q CA 1.910 57.764 55.803 0.085 0.000 0.869 79 Q CB -0.605 28.160 28.738 0.045 0.000 0.906 79 Q HN 0.657 nan 8.270 nan 0.000 0.426 80 N N 1.056 119.790 118.700 0.056 0.000 2.512 80 N HA -0.078 4.680 4.740 0.030 0.000 0.183 80 N C 0.512 176.043 175.510 0.035 0.000 1.073 80 N CA 1.068 54.139 53.050 0.036 0.000 0.911 80 N CB -0.004 38.495 38.487 0.020 0.000 0.964 80 N HN 0.389 nan 8.380 nan 0.000 0.447 81 D N 0.167 120.605 120.400 0.063 0.000 2.347 81 D HA 0.028 4.686 4.640 0.030 0.000 0.213 81 D C 0.449 176.762 176.300 0.020 0.000 0.985 81 D CA 0.138 54.162 54.000 0.041 0.000 0.879 81 D CB 0.416 41.263 40.800 0.079 0.000 0.919 81 D HN 0.241 nan 8.370 nan 0.000 0.526 82 L N 1.860 123.109 121.223 0.043 0.000 2.410 82 L HA 0.123 4.481 4.340 0.030 0.000 0.273 82 L C 0.612 177.492 176.870 0.017 0.000 1.144 82 L CA -0.455 54.398 54.840 0.022 0.000 0.863 82 L CB 0.968 43.056 42.059 0.047 0.000 1.140 82 L HN -0.166 nan 8.230 nan 0.000 0.463 83 V N 0.954 120.876 119.914 0.013 0.000 3.267 83 V HA 0.490 4.628 4.120 0.030 0.000 0.317 83 V C -0.120 176.002 176.094 0.046 0.000 1.131 83 V CA -1.363 60.957 62.300 0.033 0.000 1.031 83 V CB 1.454 33.306 31.823 0.049 0.000 1.159 83 V HN 0.786 nan 8.190 nan 0.000 0.454 84 K N 0.389 120.831 120.400 0.070 0.000 2.524 84 K HA 0.047 4.385 4.320 0.030 0.000 0.279 84 K C -0.375 176.323 176.600 0.164 0.000 0.993 84 K CA 0.272 56.621 56.287 0.104 0.000 1.030 84 K CB -0.386 32.178 32.500 0.106 0.000 0.891 84 K HN 1.230 nan 8.250 nan 0.000 0.488 85 Y N 1.201 121.515 120.300 0.023 0.000 2.978 85 Y HA -0.259 4.308 4.550 0.029 0.000 0.142 85 Y C -1.191 174.717 175.900 0.013 0.000 1.837 85 Y CA 0.744 58.856 58.100 0.019 0.000 0.947 85 Y CB -1.475 36.998 38.460 0.022 0.000 1.519 85 Y HN 0.718 nan 8.280 nan 0.000 0.359 86 S N 5.081 120.583 115.700 -0.330 0.000 2.327 86 S HA 0.225 4.713 4.470 0.030 0.000 0.203 86 S C -1.314 173.118 174.600 -0.281 0.000 1.326 86 S CA -0.127 57.910 58.200 -0.271 0.000 1.248 86 S CB 0.876 64.008 63.200 -0.113 0.000 1.199 86 S HN 0.505 nan 8.310 nan 0.000 0.422 87 P HA -0.049 nan 4.420 nan 0.000 0.218 87 P C 1.259 178.480 177.300 -0.133 0.000 1.149 87 P CA 0.887 63.820 63.100 -0.278 0.000 0.817 87 P CB 0.139 31.639 31.700 -0.333 0.000 0.785 88 V N 0.447 120.294 119.914 -0.113 0.000 2.436 88 V HA -0.116 4.021 4.120 0.030 0.000 0.240 88 V C 2.869 179.035 176.094 0.121 0.000 1.040 88 V CA 2.351 64.661 62.300 0.016 0.000 1.052 88 V CB -1.995 29.829 31.823 0.003 0.000 0.707 88 V HN 0.199 nan 8.190 nan 0.000 0.469 89 T N 0.755 115.337 114.554 0.047 0.000 2.759 89 T HA -0.273 4.095 4.350 0.030 0.000 0.269 89 T C 1.605 176.438 174.700 0.222 0.000 1.042 89 T CA 1.796 63.972 62.100 0.127 0.000 1.140 89 T CB -0.573 68.217 68.868 -0.130 0.000 0.864 89 T HN 0.785 nan 8.240 nan 0.000 0.455 90 E N 1.529 121.782 120.200 0.089 0.000 2.418 90 E HA -0.086 4.281 4.350 0.030 0.000 0.197 90 E C 1.749 178.361 176.600 0.020 0.000 1.026 90 E CA 0.589 57.036 56.400 0.078 0.000 0.862 90 E CB -0.283 29.428 29.700 0.017 0.000 0.799 90 E HN 0.501 nan 8.360 nan 0.000 0.518 91 K N 0.144 120.521 120.400 -0.038 0.000 2.444 91 K HA 0.055 4.393 4.320 0.030 0.000 0.193 91 K C 0.431 176.721 176.600 -0.516 0.000 1.024 91 K CA 0.295 56.432 56.287 -0.250 0.000 1.077 91 K CB 0.264 32.570 32.500 -0.323 0.000 0.833 91 K HN 0.297 nan 8.250 nan 0.000 0.517 92 H N 0.175 119.278 119.070 0.056 0.000 2.505 92 H HA 0.155 4.730 4.556 0.032 0.000 0.260 92 H C 1.147 176.406 175.328 -0.115 0.000 1.168 92 H CA -0.125 55.931 56.048 0.013 0.000 0.945 92 H CB 0.348 30.145 29.762 0.059 0.000 1.800 92 H HN 0.046 nan 8.280 nan 0.000 0.586 93 L N -0.093 121.091 121.223 -0.065 0.000 2.131 93 L HA -0.130 4.228 4.340 0.030 0.000 0.210 93 L C 2.171 178.949 176.870 -0.153 0.000 1.092 93 L CA 1.339 56.069 54.840 -0.183 0.000 0.759 93 L CB -0.138 41.881 42.059 -0.067 0.000 0.903 93 L HN 0.192 nan 8.230 nan 0.000 0.435 94 T N -0.907 113.609 114.554 -0.062 0.000 2.809 94 T HA -0.116 4.252 4.350 0.030 0.000 0.260 94 T C 1.419 176.163 174.700 0.074 0.000 1.039 94 T CA 1.398 63.492 62.100 -0.011 0.000 1.141 94 T CB -0.175 68.689 68.868 -0.007 0.000 0.869 94 T HN 0.498 nan 8.240 nan 0.000 0.437 95 D N 0.839 121.280 120.400 0.068 0.000 2.333 95 D HA 0.207 4.864 4.640 0.030 0.000 0.208 95 D C 1.329 177.570 176.300 -0.099 0.000 0.984 95 D CA 0.735 54.794 54.000 0.098 0.000 0.873 95 D CB -0.632 40.232 40.800 0.106 0.000 0.935 95 D HN 0.466 nan 8.370 nan 0.000 0.521 96 G N 0.439 109.104 108.800 -0.224 0.000 2.692 96 G HA2 -0.197 3.781 3.960 0.030 0.000 0.248 96 G HA3 -0.197 3.781 3.960 0.030 0.000 0.248 96 G C -0.554 174.254 174.900 -0.153 0.000 1.340 96 G CA 0.231 45.081 45.100 -0.416 0.000 0.896 96 G HN 0.317 nan 8.290 nan 0.000 0.570 97 M N 0.283 119.834 119.600 -0.082 0.000 2.484 97 M HA 0.471 4.968 4.480 0.030 0.000 0.289 97 M C 0.571 176.819 176.300 -0.088 0.000 1.206 97 M CA -0.281 54.956 55.300 -0.103 0.000 0.892 97 M CB 2.650 35.208 32.600 -0.071 0.000 1.712 97 M HN 1.126 nan 8.290 nan 0.000 0.462 98 T N -1.219 113.281 114.554 -0.090 0.000 2.828 98 T HA 0.299 4.667 4.350 0.030 0.000 0.290 98 T C 1.065 175.737 174.700 -0.047 0.000 1.019 98 T CA -0.823 61.246 62.100 -0.051 0.000 1.031 98 T CB 0.855 69.706 68.868 -0.029 0.000 1.001 98 T HN 0.410 nan 8.240 nan 0.000 0.531 99 V N 1.428 121.328 119.914 -0.023 0.000 2.332 99 V HA -0.156 3.982 4.120 0.030 0.000 0.248 99 V C 3.014 179.091 176.094 -0.029 0.000 1.055 99 V CA 2.289 64.572 62.300 -0.028 0.000 1.038 99 V CB -1.049 30.776 31.823 0.003 0.000 0.651 99 V HN 0.949 nan 8.190 nan 0.000 0.450 100 R N 0.178 120.709 120.500 0.051 0.000 2.080 100 R HA -0.230 4.128 4.340 0.030 0.000 0.236 100 R C 2.303 178.611 176.300 0.013 0.000 1.137 100 R CA 2.249 58.449 56.100 0.166 0.000 0.943 100 R CB -0.279 30.148 30.300 0.212 0.000 0.846 100 R HN 0.628 nan 8.270 nan 0.000 0.431 101 E N 0.337 120.515 120.200 -0.036 0.000 2.118 101 E HA -0.199 4.169 4.350 0.030 0.000 0.195 101 E C 2.104 178.586 176.600 -0.196 0.000 0.992 101 E CA 1.351 57.687 56.400 -0.107 0.000 0.804 101 E CB -0.078 29.538 29.700 -0.140 0.000 0.741 101 E HN 0.379 nan 8.360 nan 0.000 0.458 102 L N 0.066 121.170 121.223 -0.199 0.000 2.056 102 L HA -0.198 4.160 4.340 0.030 0.000 0.207 102 L C 2.555 179.207 176.870 -0.363 0.000 1.078 102 L CA 0.694 55.395 54.840 -0.232 0.000 0.749 102 L CB -0.298 41.655 42.059 -0.177 0.000 0.901 102 L HN 0.306 nan 8.230 nan 0.000 0.433 103 c N -1.274 117.009 118.600 -0.528 0.000 2.429 103 c HA -0.174 4.414 4.570 0.030 0.000 0.277 103 c C 3.358 176.754 174.090 -1.157 0.000 1.262 103 c CA 1.361 57.132 56.329 -0.931 0.000 1.733 103 c CB -0.549 41.067 42.510 -1.489 0.000 2.010 103 c HN 0.584 nan 8.230 nan 0.000 0.483 104 S N 0.518 115.580 115.700 -1.064 0.000 2.359 104 S HA -0.150 4.338 4.470 0.030 0.000 0.224 104 S C 2.017 176.399 174.600 -0.363 0.000 1.035 104 S CA 1.795 59.579 58.200 -0.694 0.000 1.018 104 S CB -0.302 62.776 63.200 -0.202 0.000 0.876 104 S HN 0.619 nan 8.310 nan 0.000 0.448 105 A N 1.339 123.984 122.820 -0.292 0.000 1.873 105 A HA 0.257 4.595 4.320 0.030 0.000 0.215 105 A C 2.498 179.969 177.584 -0.189 0.000 1.186 105 A CA 1.808 53.732 52.037 -0.188 0.000 0.616 105 A CB -1.446 17.459 19.000 -0.158 0.000 0.823 105 A HN 0.775 nan 8.150 nan 0.000 0.442 106 A N -0.215 122.453 122.820 -0.254 0.000 1.883 106 A HA -0.099 4.239 4.320 0.030 0.000 0.217 106 A C 2.148 179.611 177.584 -0.201 0.000 1.186 106 A CA 1.723 53.623 52.037 -0.228 0.000 0.624 106 A CB -0.530 18.294 19.000 -0.293 0.000 0.822 106 A HN 0.503 nan 8.150 nan 0.000 0.444 107 I N -0.677 119.745 120.570 -0.248 0.000 2.339 107 I HA -0.134 4.053 4.170 0.030 0.000 0.245 107 I C 2.815 178.892 176.117 -0.067 0.000 1.096 107 I CA 1.655 62.866 61.300 -0.148 0.000 1.408 107 I CB -0.325 37.596 38.000 -0.130 0.000 1.092 107 I HN 0.526 nan 8.210 nan 0.000 0.423 108 T N -1.576 112.935 114.554 -0.072 0.000 2.985 108 T HA 0.008 4.375 4.350 0.030 0.000 0.266 108 T C 1.497 176.201 174.700 0.008 0.000 1.076 108 T CA 0.723 62.817 62.100 -0.009 0.000 1.135 108 T CB 0.172 69.048 68.868 0.013 0.000 0.890 108 T HN 0.051 nan 8.240 nan 0.000 0.480 109 M N 0.260 119.860 119.600 -0.000 0.000 2.306 109 M HA 0.434 4.931 4.480 0.030 0.000 0.292 109 M C 1.009 177.401 176.300 0.153 0.000 1.018 109 M CA 0.003 55.338 55.300 0.058 0.000 1.007 109 M CB 0.012 32.614 32.600 0.004 0.000 1.510 109 M HN 0.363 nan 8.290 nan 0.000 0.537 110 S N 2.300 118.056 115.700 0.094 0.000 3.587 110 S HA -0.133 4.355 4.470 0.030 0.000 0.337 110 S C 0.144 174.877 174.600 0.222 0.000 1.119 110 S CA 0.528 58.822 58.200 0.158 0.000 0.976 110 S CB -1.203 62.114 63.200 0.196 0.000 0.922 110 S HN 0.658 nan 8.310 nan 0.000 0.503 111 D N 0.805 121.218 120.400 0.022 0.000 2.401 111 D HA 0.100 4.758 4.640 0.030 0.000 0.254 111 D C 1.248 177.533 176.300 -0.025 0.000 1.192 111 D CA -0.041 53.905 54.000 -0.090 0.000 0.885 111 D CB 0.379 41.086 40.800 -0.156 0.000 1.147 111 D HN 0.326 nan 8.370 nan 0.000 0.478 112 N N 2.172 120.890 118.700 0.031 0.000 2.171 112 N HA -0.107 4.651 4.740 0.030 0.000 0.184 112 N C 1.564 177.094 175.510 0.034 0.000 1.021 112 N CA 1.021 54.120 53.050 0.083 0.000 0.854 112 N CB -0.185 38.385 38.487 0.139 0.000 0.994 112 N HN 0.440 nan 8.380 nan 0.000 0.426 113 T N 1.074 115.607 114.554 -0.035 0.000 2.746 113 T HA -0.060 4.307 4.350 0.030 0.000 0.267 113 T C 1.958 176.578 174.700 -0.133 0.000 1.039 113 T CA 1.331 63.378 62.100 -0.089 0.000 1.142 113 T CB -0.361 68.405 68.868 -0.169 0.000 0.866 113 T HN 0.312 nan 8.240 nan 0.000 0.444 114 A N 1.580 124.306 122.820 -0.157 0.000 1.908 114 A HA 0.068 4.406 4.320 0.030 0.000 0.218 114 A C 2.662 180.178 177.584 -0.113 0.000 1.181 114 A CA 1.960 53.894 52.037 -0.173 0.000 0.627 114 A CB -1.159 17.733 19.000 -0.180 0.000 0.818 114 A HN 0.520 nan 8.150 nan 0.000 0.445 115 A N 0.198 122.978 122.820 -0.066 0.000 1.902 115 A HA -0.212 4.126 4.320 0.030 0.000 0.217 115 A C 1.937 179.575 177.584 0.091 0.000 1.181 115 A CA 1.866 53.895 52.037 -0.013 0.000 0.623 115 A CB -0.638 18.387 19.000 0.042 0.000 0.818 115 A HN 0.554 nan 8.150 nan 0.000 0.443 116 N N 0.206 118.994 118.700 0.147 0.000 2.120 116 N HA -0.090 4.668 4.740 0.030 0.000 0.188 116 N C 1.656 177.309 175.510 0.238 0.000 1.024 116 N CA 1.365 54.591 53.050 0.294 0.000 0.852 116 N CB -0.557 38.123 38.487 0.321 0.000 1.003 116 N HN 0.515 nan 8.380 nan 0.000 0.424 117 L N 0.558 121.822 121.223 0.067 0.000 2.042 117 L HA -0.135 4.223 4.340 0.030 0.000 0.210 117 L C 2.219 179.114 176.870 0.041 0.000 1.076 117 L CA 0.904 55.760 54.840 0.028 0.000 0.749 117 L CB -0.462 41.540 42.059 -0.096 0.000 0.893 117 L HN 0.123 nan 8.230 nan 0.000 0.432 118 L N -0.803 120.418 121.223 -0.003 0.000 2.093 118 L HA -0.213 4.144 4.340 0.030 0.000 0.208 118 L C 2.514 179.379 176.870 -0.007 0.000 1.085 118 L CA 1.000 55.822 54.840 -0.029 0.000 0.755 118 L CB -0.381 41.625 42.059 -0.088 0.000 0.904 118 L HN 0.239 nan 8.230 nan 0.000 0.435 119 L N -0.726 120.499 121.223 0.004 0.000 2.042 119 L HA -0.250 4.107 4.340 0.030 0.000 0.210 119 L C 2.624 179.499 176.870 0.009 0.000 1.076 119 L CA 1.629 56.406 54.840 -0.106 0.000 0.749 119 L CB -0.810 40.992 42.059 -0.428 0.000 0.893 119 L HN 0.274 nan 8.230 nan 0.000 0.432 120 T N -1.301 113.379 114.554 0.210 0.000 2.720 120 T HA -0.217 4.151 4.350 0.030 0.000 0.268 120 T C 1.917 176.689 174.700 0.119 0.000 1.037 120 T CA 1.985 64.236 62.100 0.253 0.000 1.144 120 T CB -0.447 68.565 68.868 0.241 0.000 0.864 120 T HN 0.611 nan 8.240 nan 0.000 0.444 121 T N 1.581 116.176 114.554 0.067 0.000 2.833 121 T HA -0.063 4.304 4.350 0.030 0.000 0.269 121 T C 1.955 176.666 174.700 0.019 0.000 1.054 121 T CA 1.292 63.414 62.100 0.036 0.000 1.135 121 T CB -0.755 68.121 68.868 0.013 0.000 0.869 121 T HN 0.689 nan 8.240 nan 0.000 0.466 122 I N -2.579 117.992 120.570 0.000 0.000 3.860 122 I HA 0.588 4.776 4.170 0.030 0.000 0.319 122 I C 1.604 177.723 176.117 0.003 0.000 1.279 122 I CA 0.215 61.504 61.300 -0.018 0.000 1.220 122 I CB -0.240 37.721 38.000 -0.064 0.000 1.027 122 I HN 0.411 nan 8.210 nan 0.000 0.428 123 G N 0.900 109.718 108.800 0.031 0.000 2.148 123 G HA2 0.121 4.099 3.960 0.030 0.000 0.203 123 G HA3 0.121 4.099 3.960 0.030 0.000 0.203 123 G C 0.587 175.516 174.900 0.047 0.000 0.993 123 G CA -0.270 44.863 45.100 0.055 0.000 0.661 123 G HN 1.518 nan 8.290 nan 0.000 0.518 124 G N -1.248 107.527 108.800 -0.041 0.000 2.655 124 G HA2 0.250 4.228 3.960 0.030 0.000 0.680 124 G HA3 0.250 4.228 3.960 0.030 0.000 0.680 124 G C -1.013 173.689 174.900 -0.330 0.000 1.302 124 G CA 0.159 45.119 45.100 -0.233 0.000 0.872 124 G HN 0.509 nan 8.290 nan 0.000 0.540 125 P HA -0.118 nan 4.420 nan 0.000 0.216 125 P C 1.863 179.051 177.300 -0.186 0.000 1.154 125 P CA 2.106 64.977 63.100 -0.382 0.000 0.865 125 P CB -0.040 31.399 31.700 -0.435 0.000 0.789 126 K N -0.725 119.603 120.400 -0.121 0.000 2.147 126 K HA -0.151 4.187 4.320 0.030 0.000 0.205 126 K C 1.905 178.472 176.600 -0.054 0.000 1.049 126 K CA 1.070 57.313 56.287 -0.074 0.000 0.936 126 K CB -0.242 32.238 32.500 -0.034 0.000 0.722 126 K HN 0.169 nan 8.250 nan 0.000 0.446 127 E N 0.586 120.762 120.200 -0.039 0.000 2.230 127 E HA -0.094 4.274 4.350 0.030 0.000 0.192 127 E C 1.928 178.550 176.600 0.037 0.000 0.987 127 E CA 0.408 56.809 56.400 0.003 0.000 0.841 127 E CB -0.113 29.589 29.700 0.004 0.000 0.783 127 E HN 0.129 nan 8.360 nan 0.000 0.481 128 L N 1.335 122.557 121.223 -0.000 0.000 2.017 128 L HA -0.127 4.231 4.340 0.030 0.000 0.208 128 L C 2.056 179.004 176.870 0.130 0.000 1.073 128 L CA 1.926 56.808 54.840 0.071 0.000 0.745 128 L CB -1.019 41.060 42.059 0.034 0.000 0.894 128 L HN 0.007 nan 8.230 nan 0.000 0.432 129 T N 0.010 114.580 114.554 0.027 0.000 2.746 129 T HA -0.159 4.209 4.350 0.030 0.000 0.267 129 T C 1.921 176.610 174.700 -0.019 0.000 1.039 129 T CA 1.372 63.467 62.100 -0.009 0.000 1.142 129 T CB -0.592 68.194 68.868 -0.137 0.000 0.866 129 T HN 0.531 nan 8.240 nan 0.000 0.444 130 A N 1.221 124.029 122.820 -0.019 0.000 1.908 130 A HA -0.070 4.268 4.320 0.030 0.000 0.218 130 A C 2.018 179.661 177.584 0.097 0.000 1.181 130 A CA 1.562 53.606 52.037 0.013 0.000 0.627 130 A CB -1.000 18.014 19.000 0.024 0.000 0.818 130 A HN 0.516 nan 8.150 nan 0.000 0.445 131 F N 0.655 120.612 119.950 0.010 0.000 2.134 131 F HA -0.144 4.392 4.527 0.015 0.000 0.299 131 F C 1.837 177.653 175.800 0.027 0.000 1.097 131 F CA 1.751 59.763 58.000 0.020 0.000 1.264 131 F CB -0.332 38.680 39.000 0.019 0.000 1.001 131 F HN 0.146 nan 8.300 nan 0.000 0.479 132 L N -0.418 120.800 121.223 -0.009 0.000 2.017 132 L HA -0.256 4.102 4.340 0.030 0.000 0.208 132 L C 2.675 179.422 176.870 -0.206 0.000 1.073 132 L CA 1.614 56.379 54.840 -0.124 0.000 0.745 132 L CB -1.117 41.002 42.059 0.101 0.000 0.894 132 L HN 0.250 nan 8.230 nan 0.000 0.432 133 H N -0.769 118.128 119.070 -0.287 0.000 2.389 133 H HA -0.145 4.427 4.556 0.027 0.000 0.299 133 H C 1.991 177.052 175.328 -0.444 0.000 1.081 133 H CA 1.274 57.022 56.048 -0.501 0.000 1.345 133 H CB 0.056 29.661 29.762 -0.261 0.000 1.393 133 H HN 0.423 nan 8.280 nan 0.000 0.520 134 N N 1.396 120.015 118.700 -0.135 0.000 2.381 134 N HA -0.110 4.648 4.740 0.030 0.000 0.182 134 N C 1.460 176.862 175.510 -0.180 0.000 1.025 134 N CA 0.893 53.878 53.050 -0.108 0.000 0.888 134 N CB 0.156 38.606 38.487 -0.062 0.000 0.965 134 N HN 0.313 nan 8.380 nan 0.000 0.438 135 M N -2.478 116.935 119.600 -0.311 0.000 2.431 135 M HA 0.438 4.936 4.480 0.030 0.000 0.237 135 M C 0.950 177.123 176.300 -0.211 0.000 1.130 135 M CA 0.398 55.531 55.300 -0.278 0.000 1.002 135 M CB 0.201 32.559 32.600 -0.404 0.000 1.524 135 M HN -0.025 nan 8.290 nan 0.000 0.482 136 G N -0.240 108.410 108.800 -0.251 0.000 2.159 136 G HA2 -0.223 3.754 3.960 0.030 0.000 0.227 136 G HA3 -0.223 3.754 3.960 0.030 0.000 0.227 136 G C -0.474 174.286 174.900 -0.233 0.000 0.986 136 G CA 0.037 45.034 45.100 -0.171 0.000 0.651 136 G HN 0.576 nan 8.290 nan 0.000 0.523 137 D N 0.367 120.536 120.400 -0.385 0.000 2.467 137 D HA 0.387 5.044 4.640 0.030 0.000 0.220 137 D C 0.932 176.817 176.300 -0.692 0.000 1.103 137 D CA -0.584 53.215 54.000 -0.335 0.000 0.886 137 D CB -0.117 40.564 40.800 -0.198 0.000 1.025 137 D HN 0.386 nan 8.370 nan 0.000 0.514 138 H N 2.406 121.185 119.070 -0.484 0.000 2.524 138 H HA 0.119 4.694 4.556 0.032 0.000 0.280 138 H C 1.198 176.271 175.328 -0.425 0.000 1.018 138 H CA 0.079 55.645 56.048 -0.803 0.000 1.165 138 H CB 1.009 30.562 29.762 -0.349 0.000 1.411 138 H HN 0.261 nan 8.280 nan 0.000 0.569 139 V N 0.057 119.868 119.914 -0.171 0.000 2.627 139 V HA -0.039 4.099 4.120 0.030 0.000 0.239 139 V C 1.040 177.161 176.094 0.045 0.000 1.077 139 V CA 0.715 63.006 62.300 -0.016 0.000 1.103 139 V CB 0.238 32.059 31.823 -0.003 0.000 0.802 139 V HN 0.218 nan 8.190 nan 0.000 0.482 140 T N 4.079 118.651 114.554 0.031 0.000 2.928 140 T HA 0.336 4.704 4.350 0.030 0.000 0.305 140 T C -0.053 174.743 174.700 0.160 0.000 1.035 140 T CA 0.227 62.376 62.100 0.081 0.000 1.145 140 T CB 0.006 68.919 68.868 0.075 0.000 0.963 140 T HN 0.607 nan 8.240 nan 0.000 0.545 141 R N 1.743 122.298 120.500 0.092 0.000 2.548 141 R HA 0.663 5.021 4.340 0.030 0.000 0.280 141 R C -1.974 174.310 176.300 -0.027 0.000 1.061 141 R CA -1.086 55.045 56.100 0.052 0.000 0.915 141 R CB 0.932 31.256 30.300 0.040 0.000 1.210 141 R HN 0.404 nan 8.270 nan 0.000 0.442 142 L N 2.436 123.613 121.223 -0.076 0.000 2.313 142 L HA 0.419 4.777 4.340 0.030 0.000 0.283 142 L C -0.253 176.507 176.870 -0.183 0.000 1.013 142 L CA 0.133 54.860 54.840 -0.187 0.000 0.816 142 L CB 1.662 43.551 42.059 -0.284 0.000 1.236 142 L HN 0.813 nan 8.230 nan 0.000 0.419 143 D N 3.244 123.537 120.400 -0.179 0.000 2.482 143 D HA 0.167 4.825 4.640 0.030 0.000 0.251 143 D C 0.279 176.513 176.300 -0.109 0.000 1.073 143 D CA 0.219 54.147 54.000 -0.120 0.000 0.892 143 D CB 1.018 41.778 40.800 -0.068 0.000 1.202 143 D HN 0.439 nan 8.370 nan 0.000 0.496 144 R N -0.359 120.054 120.500 -0.145 0.000 2.939 144 R HA 0.451 4.809 4.340 0.030 0.000 0.254 144 R C -0.957 175.251 176.300 -0.153 0.000 1.123 144 R CA -0.808 55.273 56.100 -0.031 0.000 1.020 144 R CB 1.487 31.802 30.300 0.024 0.000 1.206 144 R HN -0.127 nan 8.270 nan 0.000 0.491 145 W N 0.322 121.568 121.300 -0.090 0.000 2.353 145 W HA 0.302 4.981 4.660 0.032 0.000 0.377 145 W C 0.347 176.841 176.519 -0.042 0.000 1.375 145 W CA -0.430 56.875 57.345 -0.066 0.000 1.503 145 W CB 0.376 29.821 29.460 -0.025 0.000 1.345 145 W HN 0.139 nan 8.180 nan 0.000 0.683 146 E N 2.112 122.476 120.200 0.274 0.000 2.331 146 E HA 0.094 4.461 4.350 0.030 0.000 0.272 146 E C -1.580 175.120 176.600 0.167 0.000 1.036 146 E CA -1.325 55.193 56.400 0.197 0.000 0.864 146 E CB 1.092 30.922 29.700 0.216 0.000 1.035 146 E HN 0.112 nan 8.360 nan 0.000 0.408 147 P HA 0.134 nan 4.420 nan 0.000 0.267 147 P C 0.279 177.627 177.300 0.080 0.000 1.289 147 P CA 0.215 63.378 63.100 0.106 0.000 0.866 147 P CB 0.610 32.365 31.700 0.091 0.000 1.309 148 E N 0.758 121.005 120.200 0.078 0.000 2.265 148 E HA -0.121 4.247 4.350 0.030 0.000 0.196 148 E C 1.730 178.348 176.600 0.031 0.000 0.996 148 E CA 0.904 57.337 56.400 0.055 0.000 0.832 148 E CB -0.992 28.745 29.700 0.061 0.000 0.756 148 E HN 0.304 nan 8.360 nan 0.000 0.491 149 L N -0.896 120.335 121.223 0.014 0.000 2.456 149 L HA 0.036 4.393 4.340 0.030 0.000 0.224 149 L C 1.001 177.864 176.870 -0.012 0.000 1.148 149 L CA 1.310 56.125 54.840 -0.043 0.000 0.825 149 L CB -0.287 41.674 42.059 -0.164 0.000 0.937 149 L HN -0.040 nan 8.230 nan 0.000 0.450 150 N N 0.523 119.239 118.700 0.027 0.000 2.383 150 N HA -0.077 4.681 4.740 0.030 0.000 0.192 150 N C 1.365 176.895 175.510 0.033 0.000 1.141 150 N CA 0.416 53.491 53.050 0.042 0.000 0.851 150 N CB 0.175 38.698 38.487 0.060 0.000 0.976 150 N HN 0.650 nan 8.380 nan 0.000 0.465 151 E N 1.395 121.608 120.200 0.023 0.000 2.118 151 E HA -0.118 4.250 4.350 0.030 0.000 0.195 151 E C 0.371 176.982 176.600 0.019 0.000 0.992 151 E CA 0.979 57.391 56.400 0.021 0.000 0.804 151 E CB 0.003 29.712 29.700 0.015 0.000 0.741 151 E HN 0.259 nan 8.360 nan 0.000 0.458 152 A N -0.073 122.755 122.820 0.014 0.000 2.869 152 A HA -0.207 4.131 4.320 0.030 0.000 0.280 152 A C 0.254 177.843 177.584 0.008 0.000 1.458 152 A CA 0.631 52.678 52.037 0.015 0.000 0.776 152 A CB -2.661 16.359 19.000 0.033 0.000 1.028 152 A HN 0.364 nan 8.150 nan 0.000 0.547 153 I N 0.704 121.275 120.570 0.001 0.000 2.683 153 I HA 0.116 4.304 4.170 0.030 0.000 0.286 153 I C -1.605 174.506 176.117 -0.011 0.000 1.175 153 I CA -1.331 59.969 61.300 -0.001 0.000 1.429 153 I CB 0.410 38.408 38.000 -0.003 0.000 1.371 153 I HN 0.161 nan 8.210 nan 0.000 0.569 154 P HA 0.011 nan 4.420 nan 0.000 0.264 154 P C -0.143 177.138 177.300 -0.032 0.000 1.193 154 P CA 0.307 63.394 63.100 -0.020 0.000 0.763 154 P CB 0.253 31.947 31.700 -0.010 0.000 0.810 155 N N -0.575 118.093 118.700 -0.054 0.000 2.778 155 N HA -0.201 4.557 4.740 0.030 0.000 0.249 155 N C -0.033 175.447 175.510 -0.050 0.000 1.069 155 N CA 1.164 54.176 53.050 -0.063 0.000 0.831 155 N CB -1.582 36.873 38.487 -0.054 0.000 1.142 155 N HN 0.533 nan 8.380 nan 0.000 0.573 156 D N 1.203 121.578 120.400 -0.041 0.000 2.383 156 D HA 0.091 4.749 4.640 0.030 0.000 0.252 156 D C 0.969 177.244 176.300 -0.042 0.000 1.166 156 D CA 0.283 54.263 54.000 -0.033 0.000 0.879 156 D CB 0.597 41.383 40.800 -0.024 0.000 1.164 156 D HN 0.221 nan 8.370 nan 0.000 0.462 157 E N 2.392 122.570 120.200 -0.036 0.000 2.478 157 E HA 0.031 4.399 4.350 0.030 0.000 0.194 157 E C 0.290 176.872 176.600 -0.031 0.000 1.045 157 E CA -0.098 56.280 56.400 -0.036 0.000 0.868 157 E CB 0.396 30.081 29.700 -0.026 0.000 0.885 157 E HN 0.298 nan 8.360 nan 0.000 0.505 158 R N 2.053 122.535 120.500 -0.030 0.000 2.585 158 R HA -0.057 4.301 4.340 0.030 0.000 0.275 158 R C -0.163 176.107 176.300 -0.049 0.000 1.018 158 R CA 0.486 56.564 56.100 -0.037 0.000 1.072 158 R CB 0.118 30.399 30.300 -0.033 0.000 0.953 158 R HN 0.102 nan 8.270 nan 0.000 0.419 159 D N -0.006 120.354 120.400 -0.067 0.000 2.870 159 D HA -0.153 4.505 4.640 0.030 0.000 0.228 159 D C -0.131 176.132 176.300 -0.061 0.000 1.147 159 D CA 1.766 55.710 54.000 -0.093 0.000 0.757 159 D CB -1.173 39.558 40.800 -0.116 0.000 1.091 159 D HN 0.739 nan 8.370 nan 0.000 0.429 160 T N -3.754 110.774 114.554 -0.043 0.000 2.942 160 T HA 0.705 5.073 4.350 0.030 0.000 0.289 160 T C 0.093 174.781 174.700 -0.021 0.000 1.044 160 T CA -0.483 61.589 62.100 -0.047 0.000 1.023 160 T CB 3.361 72.198 68.868 -0.052 0.000 1.123 160 T HN 0.011 nan 8.240 nan 0.000 0.512 161 T N 0.179 114.709 114.554 -0.041 0.000 2.804 161 T HA 0.680 5.048 4.350 0.030 0.000 0.290 161 T C -1.154 173.577 174.700 0.051 0.000 1.099 161 T CA -0.919 61.189 62.100 0.013 0.000 1.011 161 T CB 1.399 70.299 68.868 0.052 0.000 1.291 161 T HN 0.720 nan 8.240 nan 0.000 0.523 162 M N 2.001 121.662 119.600 0.102 0.000 2.508 162 M HA 0.372 4.869 4.480 0.030 0.000 0.327 162 M C -1.742 174.685 176.300 0.213 0.000 1.160 162 M CA -2.220 53.184 55.300 0.174 0.000 0.980 162 M CB 2.192 34.860 32.600 0.114 0.000 1.693 162 M HN 0.375 nan 8.290 nan 0.000 0.452 163 P HA -0.185 nan 4.420 nan 0.000 0.215 163 P C 1.498 178.868 177.300 0.117 0.000 1.157 163 P CA 1.074 64.301 63.100 0.212 0.000 0.874 163 P CB 0.114 31.909 31.700 0.159 0.000 0.790 164 V N -0.478 119.486 119.914 0.083 0.000 2.407 164 V HA -0.244 3.894 4.120 0.030 0.000 0.248 164 V C 2.118 178.237 176.094 0.041 0.000 1.055 164 V CA 2.339 64.663 62.300 0.039 0.000 1.049 164 V CB -1.339 30.497 31.823 0.022 0.000 0.662 164 V HN 0.056 nan 8.190 nan 0.000 0.455 165 A N -0.375 122.479 122.820 0.057 0.000 1.858 165 A HA -0.238 4.099 4.320 0.030 0.000 0.216 165 A C 2.195 179.815 177.584 0.059 0.000 1.190 165 A CA 2.425 54.488 52.037 0.042 0.000 0.617 165 A CB -0.732 18.292 19.000 0.039 0.000 0.827 165 A HN 0.576 nan 8.150 nan 0.000 0.443 166 M N 0.514 120.178 119.600 0.106 0.000 2.080 166 M HA -0.101 4.397 4.480 0.030 0.000 0.260 166 M C 2.134 178.488 176.300 0.090 0.000 1.068 166 M CA 1.994 57.373 55.300 0.131 0.000 1.109 166 M CB -0.774 31.966 32.600 0.235 0.000 1.342 166 M HN 0.380 nan 8.290 nan 0.000 0.405 167 A N -1.608 121.252 122.820 0.067 0.000 1.902 167 A HA -0.182 4.156 4.320 0.030 0.000 0.217 167 A C 2.363 179.962 177.584 0.025 0.000 1.181 167 A CA 2.414 54.472 52.037 0.034 0.000 0.623 167 A CB -1.575 17.427 19.000 0.002 0.000 0.818 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 T N -1.479 113.086 114.554 0.018 0.000 2.821 168 T HA -0.103 4.265 4.350 0.030 0.000 0.267 168 T C 1.959 176.665 174.700 0.010 0.000 1.046 168 T CA 2.268 64.372 62.100 0.006 0.000 1.139 168 T CB -0.523 68.342 68.868 -0.004 0.000 0.871 168 T HN 0.481 nan 8.240 nan 0.000 0.454 169 T N 2.432 116.997 114.554 0.019 0.000 2.708 169 T HA -0.054 4.314 4.350 0.030 0.000 0.266 169 T C 1.782 176.511 174.700 0.049 0.000 1.037 169 T CA 1.395 63.508 62.100 0.023 0.000 1.146 169 T CB -0.559 68.328 68.868 0.032 0.000 0.865 169 T HN 0.224 nan 8.240 nan 0.000 0.435 170 L N 1.508 122.769 121.223 0.063 0.000 2.013 170 L HA -0.088 4.269 4.340 0.030 0.000 0.212 170 L C 2.531 179.435 176.870 0.058 0.000 1.073 170 L CA 1.892 56.775 54.840 0.072 0.000 0.753 170 L CB -0.581 41.522 42.059 0.073 0.000 0.890 170 L HN 0.120 nan 8.230 nan 0.000 0.432 171 R N -0.454 120.070 120.500 0.040 0.000 2.083 171 R HA -0.208 4.149 4.340 0.030 0.000 0.237 171 R C 2.294 178.609 176.300 0.024 0.000 1.137 171 R CA 1.947 58.064 56.100 0.028 0.000 0.951 171 R CB -0.173 30.135 30.300 0.013 0.000 0.851 171 R HN 0.377 nan 8.270 nan 0.000 0.434 172 K N 0.273 120.685 120.400 0.019 0.000 2.057 172 K HA -0.124 4.214 4.320 0.030 0.000 0.207 172 K C 2.151 178.772 176.600 0.035 0.000 1.049 172 K CA 1.524 57.819 56.287 0.013 0.000 0.931 172 K CB -0.159 32.337 32.500 -0.007 0.000 0.714 172 K HN 0.209 nan 8.250 nan 0.000 0.440 173 L N 0.675 121.934 121.223 0.059 0.000 2.046 173 L HA -0.170 4.188 4.340 0.030 0.000 0.208 173 L C 2.209 179.120 176.870 0.069 0.000 1.077 173 L CA 1.119 56.013 54.840 0.090 0.000 0.747 173 L CB -0.266 41.868 42.059 0.125 0.000 0.896 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 L N -1.306 119.951 121.223 0.057 0.000 2.307 174 L HA -0.023 4.335 4.340 0.030 0.000 0.211 174 L C 2.092 178.975 176.870 0.022 0.000 1.099 174 L CA 1.431 56.298 54.840 0.045 0.000 0.816 174 L CB -0.305 41.787 42.059 0.055 0.000 0.952 174 L HN 0.420 nan 8.230 nan 0.000 0.455 175 T N -4.999 109.565 114.554 0.017 0.000 3.041 175 T HA 0.240 4.608 4.350 0.030 0.000 0.276 175 T C 0.871 175.572 174.700 0.002 0.000 0.948 175 T CA 0.252 62.353 62.100 0.002 0.000 0.885 175 T CB 0.297 69.161 68.868 -0.006 0.000 1.175 175 T HN 0.124 nan 8.240 nan 0.000 0.529 176 G N 0.719 109.524 108.800 0.009 0.000 2.510 176 G HA2 0.458 4.436 3.960 0.030 0.000 0.280 176 G HA3 0.458 4.436 3.960 0.030 0.000 0.280 176 G C 0.311 175.218 174.900 0.011 0.000 1.386 176 G CA -0.428 44.675 45.100 0.006 0.000 1.047 176 G HN 0.176 nan 8.290 nan 0.000 0.527 177 E N -0.287 119.919 120.200 0.010 0.000 2.463 177 E HA 0.130 4.498 4.350 0.030 0.000 0.193 177 E C 2.484 179.100 176.600 0.027 0.000 1.041 177 E CA -0.166 56.242 56.400 0.014 0.000 0.879 177 E CB 0.313 30.017 29.700 0.007 0.000 0.997 177 E HN 0.394 nan 8.360 nan 0.000 0.478 178 L N -0.123 121.122 121.223 0.036 0.000 2.042 178 L HA -0.078 4.280 4.340 0.030 0.000 0.210 178 L C 1.144 178.074 176.870 0.101 0.000 1.076 178 L CA 1.171 56.050 54.840 0.066 0.000 0.749 178 L CB -0.284 41.823 42.059 0.080 0.000 0.893 178 L HN 0.052 nan 8.230 nan 0.000 0.432 179 L N -1.033 120.240 121.223 0.084 0.000 2.322 179 L HA 0.323 4.681 4.340 0.030 0.000 0.269 179 L C 0.533 177.425 176.870 0.037 0.000 1.012 179 L CA -0.817 54.065 54.840 0.070 0.000 0.815 179 L CB 1.725 43.825 42.059 0.069 0.000 1.295 179 L HN 0.065 nan 8.230 nan 0.000 0.438 180 T N -1.481 113.088 114.554 0.025 0.000 2.795 180 T HA 0.035 4.403 4.350 0.030 0.000 0.314 180 T C 0.961 175.660 174.700 -0.003 0.000 1.069 180 T CA -0.424 61.681 62.100 0.009 0.000 1.071 180 T CB 0.800 69.670 68.868 0.004 0.000 0.988 180 T HN 0.508 nan 8.240 nan 0.000 0.543 181 L N 1.805 123.022 121.223 -0.010 0.000 2.079 181 L HA 0.068 4.426 4.340 0.030 0.000 0.210 181 L C 2.741 179.591 176.870 -0.033 0.000 1.081 181 L CA 2.292 57.121 54.840 -0.019 0.000 0.752 181 L CB -1.397 40.650 42.059 -0.020 0.000 0.896 181 L HN 0.945 nan 8.230 nan 0.000 0.433 182 A N -1.607 121.192 122.820 -0.035 0.000 1.902 182 A HA -0.190 4.148 4.320 0.030 0.000 0.217 182 A C 2.410 179.948 177.584 -0.078 0.000 1.181 182 A CA 2.035 54.039 52.037 -0.055 0.000 0.623 182 A CB -0.934 18.039 19.000 -0.046 0.000 0.818 182 A HN 0.508 nan 8.150 nan 0.000 0.443 183 S N -0.436 115.231 115.700 -0.055 0.000 2.368 183 S HA -0.160 4.328 4.470 0.030 0.000 0.224 183 S C 2.115 176.674 174.600 -0.068 0.000 1.029 183 S CA 1.361 59.523 58.200 -0.064 0.000 0.988 183 S CB -0.381 62.810 63.200 -0.014 0.000 0.838 183 S HN 0.811 nan 8.310 nan 0.000 0.462 184 R N 1.330 121.811 120.500 -0.033 0.000 2.120 184 R HA -0.095 4.263 4.340 0.030 0.000 0.234 184 R C 2.147 178.419 176.300 -0.046 0.000 1.123 184 R CA 1.634 57.724 56.100 -0.016 0.000 0.975 184 R CB -0.438 29.864 30.300 0.004 0.000 0.866 184 R HN 0.265 nan 8.270 nan 0.000 0.446 185 Q N 1.098 120.854 119.800 -0.074 0.000 2.119 185 Q HA -0.196 4.161 4.340 0.030 0.000 0.201 185 Q C 2.151 178.044 176.000 -0.178 0.000 0.972 185 Q CA 1.930 57.678 55.803 -0.092 0.000 0.847 185 Q CB -0.108 28.580 28.738 -0.084 0.000 0.903 185 Q HN 0.456 nan 8.270 nan 0.000 0.433 186 Q N -0.365 119.266 119.800 -0.282 0.000 2.084 186 Q HA -0.136 4.222 4.340 0.030 0.000 0.202 186 Q C 1.789 177.386 176.000 -0.672 0.000 0.978 186 Q CA 1.499 56.946 55.803 -0.594 0.000 0.844 186 Q CB -0.531 27.776 28.738 -0.719 0.000 0.898 186 Q HN 0.471 nan 8.270 nan 0.000 0.426 187 L N -0.188 120.862 121.223 -0.289 0.000 2.046 187 L HA -0.047 4.311 4.340 0.030 0.000 0.208 187 L C 2.196 179.109 176.870 0.073 0.000 1.077 187 L CA 1.679 56.527 54.840 0.014 0.000 0.747 187 L CB -0.596 41.523 42.059 0.099 0.000 0.896 187 L HN 0.468 nan 8.230 nan 0.000 0.432 188 I N -1.034 119.552 120.570 0.027 0.000 2.439 188 I HA -0.239 3.949 4.170 0.030 0.000 0.251 188 I C 1.731 177.905 176.117 0.096 0.000 1.139 188 I CA 1.091 62.453 61.300 0.104 0.000 1.438 188 I CB -0.170 37.907 38.000 0.130 0.000 1.085 188 I HN 0.299 nan 8.210 nan 0.000 0.427 189 D N 0.367 120.756 120.400 -0.018 0.000 2.123 189 D HA -0.222 4.436 4.640 0.030 0.000 0.196 189 D C 1.885 178.206 176.300 0.035 0.000 0.992 189 D CA 1.192 55.166 54.000 -0.043 0.000 0.833 189 D CB -0.295 40.392 40.800 -0.188 0.000 0.954 189 D HN 0.420 nan 8.370 nan 0.000 0.455 190 W N 0.817 122.125 121.300 0.014 0.000 2.355 190 W HA -0.019 4.654 4.660 0.020 0.000 0.309 190 W C 2.380 178.893 176.519 -0.010 0.000 1.206 190 W CA 0.480 57.823 57.345 -0.005 0.000 1.284 190 W CB -0.996 28.456 29.460 -0.013 0.000 1.145 190 W HN 0.091 nan 8.180 nan 0.000 0.502 191 M N -0.215 119.528 119.600 0.238 0.000 2.149 191 M HA -0.209 4.289 4.480 0.030 0.000 0.261 191 M C 1.966 178.295 176.300 0.047 0.000 1.064 191 M CA 1.743 57.119 55.300 0.127 0.000 1.102 191 M CB -0.767 31.907 32.600 0.124 0.000 1.369 191 M HN 0.009 nan 8.290 nan 0.000 0.408 192 E N 0.675 120.888 120.200 0.021 0.000 2.110 192 E HA -0.153 4.215 4.350 0.030 0.000 0.193 192 E C 1.514 178.073 176.600 -0.069 0.000 0.988 192 E CA 1.207 57.540 56.400 -0.113 0.000 0.804 192 E CB 0.082 29.699 29.700 -0.137 0.000 0.745 192 E HN 0.491 nan 8.360 nan 0.000 0.458 193 A N 1.152 123.981 122.820 0.015 0.000 2.302 193 A HA -0.004 4.334 4.320 0.030 0.000 0.219 193 A C 0.271 177.873 177.584 0.030 0.000 1.243 193 A CA -0.101 51.954 52.037 0.029 0.000 0.856 193 A CB -0.139 18.909 19.000 0.080 0.000 0.893 193 A HN 0.186 nan 8.150 nan 0.000 0.491 194 D N 0.591 121.003 120.400 0.020 0.000 2.586 194 D HA -0.007 4.651 4.640 0.030 0.000 0.234 194 D C 0.866 177.168 176.300 0.005 0.000 1.132 194 D CA 0.557 54.565 54.000 0.014 0.000 0.860 194 D CB 0.724 41.526 40.800 0.003 0.000 1.159 194 D HN 0.106 nan 8.370 nan 0.000 0.490 195 K N 2.616 123.024 120.400 0.014 0.000 2.360 195 K HA 0.069 4.407 4.320 0.030 0.000 0.196 195 K C 0.844 177.454 176.600 0.016 0.000 1.049 195 K CA 0.245 56.541 56.287 0.015 0.000 1.049 195 K CB 0.626 33.142 32.500 0.026 0.000 0.881 195 K HN 0.417 nan 8.250 nan 0.000 0.542 196 V N -2.526 117.398 119.914 0.017 0.000 2.915 196 V HA 0.559 4.697 4.120 0.030 0.000 0.364 196 V C 0.571 176.660 176.094 -0.009 0.000 1.354 196 V CA -0.156 62.153 62.300 0.014 0.000 1.213 196 V CB 0.411 32.257 31.823 0.039 0.000 1.268 196 V HN 0.000 nan 8.190 nan 0.000 0.557 197 A N -0.079 122.732 122.820 -0.014 0.000 2.610 197 A HA 0.670 5.008 4.320 0.030 0.000 0.291 197 A C 1.783 179.349 177.584 -0.031 0.000 1.116 197 A CA 0.523 52.545 52.037 -0.024 0.000 0.963 197 A CB 0.026 19.012 19.000 -0.023 0.000 1.220 197 A HN 0.731 nan 8.150 nan 0.000 0.530 198 G N 1.928 110.711 108.800 -0.029 0.000 2.469 198 G HA2 -0.178 3.800 3.960 0.030 0.000 0.219 198 G HA3 -0.178 3.800 3.960 0.030 0.000 0.219 198 G C -0.325 174.551 174.900 -0.040 0.000 1.150 198 G CA 1.548 46.628 45.100 -0.034 0.000 0.763 198 G HN 0.508 nan 8.290 nan 0.000 0.561 199 P HA 0.205 nan 4.420 nan 0.000 0.253 199 P C 0.823 178.094 177.300 -0.048 0.000 1.260 199 P CA 0.249 63.324 63.100 -0.042 0.000 0.800 199 P CB 0.146 31.824 31.700 -0.037 0.000 1.162 200 L N -1.516 119.677 121.223 -0.049 0.000 2.644 200 L HA 0.272 4.629 4.340 0.030 0.000 0.187 200 L C 2.228 179.062 176.870 -0.060 0.000 1.767 200 L CA -0.665 54.143 54.840 -0.053 0.000 3.065 200 L CB -1.013 41.016 42.059 -0.049 0.000 2.923 200 L HN -0.297 nan 8.230 nan 0.000 0.799 201 L N -0.145 121.045 121.223 -0.055 0.000 2.131 201 L HA -0.123 4.234 4.340 0.030 0.000 0.210 201 L C 2.729 179.551 176.870 -0.081 0.000 1.092 201 L CA 1.200 56.004 54.840 -0.060 0.000 0.759 201 L CB -0.531 41.511 42.059 -0.028 0.000 0.903 201 L HN 0.399 nan 8.230 nan 0.000 0.435 202 R N 0.029 120.487 120.500 -0.070 0.000 2.120 202 R HA -0.140 4.217 4.340 0.030 0.000 0.234 202 R C 2.595 178.840 176.300 -0.092 0.000 1.123 202 R CA 1.510 57.562 56.100 -0.079 0.000 0.975 202 R CB -0.382 29.880 30.300 -0.063 0.000 0.866 202 R HN 0.477 nan 8.270 nan 0.000 0.446 203 S N 0.069 115.719 115.700 -0.084 0.000 2.442 203 S HA -0.065 4.422 4.470 0.030 0.000 0.236 203 S C 1.789 176.323 174.600 -0.111 0.000 1.007 203 S CA 1.037 59.186 58.200 -0.085 0.000 0.965 203 S CB 0.165 63.322 63.200 -0.071 0.000 0.773 203 S HN 0.340 nan 8.310 nan 0.000 0.504 204 A N -0.057 122.679 122.820 -0.139 0.000 2.390 204 A HA 0.568 4.905 4.320 0.030 0.000 0.232 204 A C 0.417 177.829 177.584 -0.286 0.000 1.233 204 A CA -0.457 51.470 52.037 -0.184 0.000 0.907 204 A CB -0.113 18.788 19.000 -0.167 0.000 0.967 204 A HN 0.464 nan 8.150 nan 0.000 0.512 205 L N 2.153 123.207 121.223 -0.282 0.000 2.361 205 L HA 0.410 4.768 4.340 0.030 0.000 0.278 205 L C -2.308 174.323 176.870 -0.398 0.000 1.113 205 L CA -1.725 52.871 54.840 -0.407 0.000 0.849 205 L CB 0.438 42.355 42.059 -0.236 0.000 1.155 205 L HN 0.040 nan 8.230 nan 0.000 0.452 206 P HA 0.263 nan 4.420 nan 0.000 0.272 206 P C -1.092 176.168 177.300 -0.067 0.000 1.240 206 P CA -0.553 62.331 63.100 -0.360 0.000 0.791 206 P CB 0.486 31.926 31.700 -0.434 0.000 0.978 207 A N 0.884 123.719 122.820 0.026 0.000 2.498 207 A HA 0.441 4.779 4.320 0.030 0.000 0.239 207 A C 1.434 179.134 177.584 0.193 0.000 1.068 207 A CA 0.718 52.803 52.037 0.081 0.000 0.766 207 A CB -1.306 17.719 19.000 0.042 0.000 1.003 207 A HN 0.897 nan 8.150 nan 0.000 0.497 208 G N 0.328 109.221 108.800 0.155 0.000 2.217 208 G HA2 -0.233 3.745 3.960 0.030 0.000 0.246 208 G HA3 -0.233 3.745 3.960 0.030 0.000 0.246 208 G C -0.012 174.976 174.900 0.147 0.000 0.990 208 G CA 0.269 45.442 45.100 0.122 0.000 0.627 208 G HN 0.741 nan 8.290 nan 0.000 0.522 209 W N 0.197 121.469 121.300 -0.046 0.000 2.215 209 W HA 0.719 5.397 4.660 0.029 0.000 0.342 209 W C 0.358 176.900 176.519 0.038 0.000 1.237 209 W CA -0.882 56.440 57.345 -0.039 0.000 1.283 209 W CB 0.339 29.731 29.460 -0.114 0.000 1.131 209 W HN 0.108 nan 8.180 nan 0.000 0.606 210 F N 4.084 124.115 119.950 0.135 0.000 2.443 210 F HA 0.663 5.207 4.527 0.028 0.000 0.335 210 F C -0.866 175.010 175.800 0.128 0.000 1.104 210 F CA -1.371 56.681 58.000 0.086 0.000 1.013 210 F CB 0.533 39.547 39.000 0.025 0.000 1.136 210 F HN 0.164 nan 8.300 nan 0.000 0.470 211 I N 4.892 125.212 120.570 -0.417 0.000 2.656 211 I HA 0.737 4.925 4.170 0.030 0.000 0.292 211 I C -1.730 174.114 176.117 -0.454 0.000 1.144 211 I CA -0.652 60.525 61.300 -0.205 0.000 1.038 211 I CB 1.802 39.775 38.000 -0.045 0.000 1.244 211 I HN 0.798 nan 8.210 nan 0.000 0.420 212 A N 5.600 128.360 122.820 -0.100 0.000 2.357 212 A HA 0.759 5.097 4.320 0.030 0.000 0.295 212 A C -1.632 175.986 177.584 0.057 0.000 1.121 212 A CA -0.430 51.596 52.037 -0.019 0.000 0.742 212 A CB 0.881 19.992 19.000 0.184 0.000 1.181 212 A HN 0.713 nan 8.150 nan 0.000 0.454 213 D N 0.927 121.342 120.400 0.026 0.000 2.610 213 D HA 0.758 5.415 4.640 0.030 0.000 0.271 213 D C -0.910 175.405 176.300 0.024 0.000 1.174 213 D CA -0.662 53.356 54.000 0.030 0.000 0.949 213 D CB 1.306 42.112 40.800 0.010 0.000 1.430 213 D HN 0.315 nan 8.370 nan 0.000 0.467 214 K N -0.238 120.171 120.400 0.014 0.000 2.565 214 K HA 0.531 4.869 4.320 0.030 0.000 0.251 214 K C -1.257 175.341 176.600 -0.003 0.000 0.956 214 K CA -0.376 55.915 56.287 0.008 0.000 0.809 214 K CB 1.676 34.183 32.500 0.013 0.000 1.267 214 K HN 0.612 nan 8.250 nan 0.000 0.438 215 S N 1.421 117.119 115.700 -0.004 0.000 2.687 215 S HA 0.921 5.409 4.470 0.030 0.000 0.283 215 S C 0.123 174.737 174.600 0.023 0.000 1.170 215 S CA -0.373 57.824 58.200 -0.006 0.000 1.008 215 S CB 1.634 64.824 63.200 -0.017 0.000 1.026 215 S HN 0.775 nan 8.310 nan 0.000 0.541 216 G N -0.837 107.988 108.800 0.041 0.000 2.696 216 G HA2 0.758 4.735 3.960 0.030 0.000 0.295 216 G HA3 0.758 4.735 3.960 0.030 0.000 0.295 216 G C -1.442 173.496 174.900 0.063 0.000 1.398 216 G CA -0.580 44.567 45.100 0.077 0.000 0.920 216 G HN 1.273 nan 8.290 nan 0.000 0.492 217 A N -0.297 122.553 122.820 0.050 0.000 2.488 217 A HA 0.984 5.322 4.320 0.030 0.000 0.298 217 A C 0.108 177.719 177.584 0.045 0.000 1.044 217 A CA 0.142 52.200 52.037 0.035 0.000 0.693 217 A CB 1.771 20.763 19.000 -0.014 0.000 1.272 217 A HN 1.957 nan 8.150 nan 0.000 0.402 218 G N 0.835 109.667 108.800 0.053 0.000 3.058 218 G HA2 0.629 4.607 3.960 0.030 0.000 0.282 218 G HA3 0.629 4.607 3.960 0.030 0.000 0.282 218 G C -0.870 174.054 174.900 0.041 0.000 1.248 218 G CA -0.772 44.358 45.100 0.050 0.000 0.822 218 G HN 0.648 nan 8.290 nan 0.000 0.579 219 R N -0.173 120.351 120.500 0.039 0.000 2.652 219 R HA 0.419 4.777 4.340 0.030 0.000 0.271 219 R C 0.369 176.691 176.300 0.037 0.000 1.129 219 R CA -0.553 55.567 56.100 0.033 0.000 1.200 219 R CB -0.278 30.039 30.300 0.029 0.000 1.146 219 R HN 0.748 nan 8.270 nan 0.000 0.581 220 R N -0.007 120.512 120.500 0.032 0.000 3.405 220 R HA -0.240 4.118 4.340 0.030 0.000 0.258 220 R C 0.704 177.029 176.300 0.042 0.000 1.030 220 R CA 0.596 56.717 56.100 0.034 0.000 0.691 220 R CB -2.246 28.072 30.300 0.030 0.000 1.093 220 R HN 1.121 nan 8.270 nan 0.000 0.448 221 G N -0.821 108.005 108.800 0.042 0.000 2.179 221 G HA2 -0.389 3.589 3.960 0.030 0.000 0.260 221 G HA3 -0.389 3.589 3.960 0.030 0.000 0.260 221 G C 0.148 175.090 174.900 0.069 0.000 0.977 221 G CA 0.320 45.449 45.100 0.048 0.000 0.641 221 G HN 0.896 nan 8.290 nan 0.000 0.533 222 S N -0.674 115.071 115.700 0.077 0.000 2.549 222 S HA 0.760 5.247 4.470 0.030 0.000 0.279 222 S C -0.002 174.660 174.600 0.103 0.000 1.321 222 S CA 0.183 58.449 58.200 0.111 0.000 1.054 222 S CB 2.325 65.590 63.200 0.108 0.000 0.899 222 S HN 0.979 nan 8.310 nan 0.000 0.497 223 R N 0.703 121.282 120.500 0.132 0.000 2.634 223 R HA 0.696 5.054 4.340 0.030 0.000 0.263 223 R C -0.568 175.808 176.300 0.126 0.000 1.060 223 R CA 0.359 56.518 56.100 0.098 0.000 0.898 223 R CB 1.586 31.915 30.300 0.048 0.000 1.253 223 R HN 1.176 nan 8.270 nan 0.000 0.461 224 G N 1.894 110.738 108.800 0.074 0.000 2.506 224 G HA2 0.595 4.572 3.960 0.030 0.000 0.292 224 G HA3 0.595 4.572 3.960 0.030 0.000 0.292 224 G C -1.888 172.933 174.900 -0.130 0.000 1.425 224 G CA -0.408 44.664 45.100 -0.048 0.000 0.788 224 G HN 0.657 nan 8.290 nan 0.000 0.490 225 I N 0.145 120.541 120.570 -0.290 0.000 2.743 225 I HA 0.638 4.826 4.170 0.030 0.000 0.292 225 I C -1.148 174.826 176.117 -0.238 0.000 1.343 225 I CA -1.295 59.893 61.300 -0.186 0.000 1.038 225 I CB 2.084 40.022 38.000 -0.104 0.000 1.311 225 I HN 0.743 nan 8.210 nan 0.000 0.426 226 I N 4.671 125.166 120.570 -0.125 0.000 2.530 226 I HA 0.999 5.187 4.170 0.030 0.000 0.297 226 I C -0.909 175.210 176.117 0.003 0.000 1.011 226 I CA -0.378 60.881 61.300 -0.068 0.000 1.107 226 I CB 1.898 39.887 38.000 -0.019 0.000 1.285 226 I HN 0.651 nan 8.210 nan 0.000 0.436 227 A N 4.121 126.966 122.820 0.041 0.000 2.594 227 A HA 0.893 5.231 4.320 0.030 0.000 0.295 227 A C -1.232 176.434 177.584 0.136 0.000 1.071 227 A CA -0.522 51.568 52.037 0.089 0.000 0.685 227 A CB 1.672 20.727 19.000 0.093 0.000 1.285 227 A HN 1.264 nan 8.150 nan 0.000 0.405 228 A N 1.452 124.383 122.820 0.185 0.000 2.304 228 A HA 0.783 5.121 4.320 0.030 0.000 0.314 228 A C -0.449 177.350 177.584 0.358 0.000 1.187 228 A CA -0.295 51.886 52.037 0.241 0.000 0.810 228 A CB 0.158 19.291 19.000 0.221 0.000 1.183 228 A HN 2.127 nan 8.150 nan 0.000 0.487 229 L N 0.391 121.849 121.223 0.393 0.000 2.491 229 L HA 1.087 5.445 4.340 0.030 0.000 0.254 229 L C -0.263 176.885 176.870 0.464 0.000 1.048 229 L CA -0.625 54.502 54.840 0.480 0.000 0.855 229 L CB 2.055 44.362 42.059 0.412 0.000 1.466 229 L HN 1.212 nan 8.230 nan 0.000 0.409 230 G N 0.038 109.027 108.800 0.315 0.000 2.387 230 G HA2 0.519 4.497 3.960 0.030 0.000 0.294 230 G HA3 0.519 4.497 3.960 0.030 0.000 0.294 230 G C -3.444 171.003 174.900 -0.755 0.000 1.509 230 G CA -0.684 44.316 45.100 -0.167 0.000 0.806 230 G HN 0.530 nan 8.290 nan 0.000 0.546 231 P HA 0.276 nan 4.420 nan 0.000 0.274 231 P C -0.503 176.386 177.300 -0.684 0.000 1.246 231 P CA 0.283 62.340 63.100 -1.739 0.000 0.795 231 P CB 0.681 31.413 31.700 -1.613 0.000 1.006 232 D N -0.141 119.978 120.400 -0.468 0.000 2.746 232 D HA -0.169 4.488 4.640 0.030 0.000 0.236 232 D C 0.974 177.197 176.300 -0.129 0.000 1.129 232 D CA 1.535 55.401 54.000 -0.223 0.000 0.691 232 D CB -1.797 38.880 40.800 -0.205 0.000 1.077 232 D HN 0.877 nan 8.370 nan 0.000 0.432 233 G N 0.505 109.275 108.800 -0.049 0.000 2.168 233 G HA2 -0.353 3.625 3.960 0.030 0.000 0.263 233 G HA3 -0.353 3.625 3.960 0.030 0.000 0.263 233 G C 0.196 175.096 174.900 -0.001 0.000 0.977 233 G CA 1.243 46.383 45.100 0.066 0.000 0.659 233 G HN 0.747 nan 8.290 nan 0.000 0.533 234 K N -0.488 119.823 120.400 -0.150 0.000 2.498 234 K HA 0.693 5.031 4.320 0.030 0.000 0.254 234 K C -3.334 173.052 176.600 -0.356 0.000 0.933 234 K CA -2.384 53.662 56.287 -0.403 0.000 0.806 234 K CB 3.378 35.717 32.500 -0.268 0.000 1.301 234 K HN 0.007 nan 8.250 nan 0.000 0.432 235 P HA 0.033 nan 4.420 nan 0.000 0.275 235 P C -0.126 177.150 177.300 -0.040 0.000 1.227 235 P CA -0.322 62.703 63.100 -0.125 0.000 0.781 235 P CB 1.378 33.009 31.700 -0.115 0.000 0.906 236 S N 1.710 117.482 115.700 0.120 0.000 2.679 236 S HA 0.274 4.762 4.470 0.030 0.000 0.258 236 S C 0.532 175.214 174.600 0.138 0.000 1.068 236 S CA -0.432 57.839 58.200 0.118 0.000 1.115 236 S CB 0.342 63.631 63.200 0.148 0.000 1.078 236 S HN 0.379 nan 8.310 nan 0.000 0.603 237 R N 0.028 120.662 120.500 0.225 0.000 2.808 237 R HA 0.659 5.017 4.340 0.030 0.000 0.272 237 R C -1.550 174.841 176.300 0.151 0.000 0.995 237 R CA -0.706 55.461 56.100 0.112 0.000 0.917 237 R CB 1.686 31.965 30.300 -0.035 0.000 1.217 237 R HN 0.173 nan 8.270 nan 0.000 0.471 238 I N 1.494 122.108 120.570 0.072 0.000 2.412 238 I HA 0.389 4.577 4.170 0.030 0.000 0.296 238 I C -0.606 175.545 176.117 0.056 0.000 0.987 238 I CA -0.933 60.413 61.300 0.076 0.000 1.180 238 I CB 2.017 40.041 38.000 0.042 0.000 1.340 238 I HN 0.140 nan 8.210 nan 0.000 0.455 239 V N 6.868 126.834 119.914 0.086 0.000 2.588 239 V HA 0.470 4.608 4.120 0.030 0.000 0.304 239 V C -0.463 175.648 176.094 0.029 0.000 1.042 239 V CA -0.633 61.718 62.300 0.085 0.000 0.877 239 V CB 2.281 34.218 31.823 0.189 0.000 0.996 239 V HN 0.376 nan 8.190 nan 0.000 0.425 240 V N 6.361 126.265 119.914 -0.016 0.000 2.531 240 V HA 0.594 4.732 4.120 0.030 0.000 0.301 240 V C -0.581 175.454 176.094 -0.100 0.000 1.034 240 V CA -0.376 61.857 62.300 -0.112 0.000 0.865 240 V CB 1.911 33.681 31.823 -0.089 0.000 0.995 240 V HN 0.716 nan 8.190 nan 0.000 0.424 241 I N 5.062 125.477 120.570 -0.257 0.000 2.533 241 I HA 0.580 4.768 4.170 0.030 0.000 0.290 241 I C -1.397 174.436 176.117 -0.473 0.000 1.056 241 I CA -0.565 60.609 61.300 -0.209 0.000 1.057 241 I CB 2.090 40.031 38.000 -0.099 0.000 1.240 241 I HN 0.454 nan 8.210 nan 0.000 0.423 242 Y N 2.861 122.973 120.300 -0.314 0.000 2.512 242 Y HA 0.669 5.236 4.550 0.028 0.000 0.348 242 Y C 0.157 175.819 175.900 -0.396 0.000 0.990 242 Y CA -0.786 57.056 58.100 -0.431 0.000 1.033 242 Y CB 2.532 40.517 38.460 -0.791 0.000 1.259 242 Y HN 0.414 nan 8.280 nan 0.000 0.461 243 T N 0.721 115.333 114.554 0.098 0.000 2.900 243 T HA 0.689 5.056 4.350 0.030 0.000 0.303 243 T C -1.367 173.526 174.700 0.322 0.000 1.142 243 T CA -0.342 61.897 62.100 0.232 0.000 1.007 243 T CB 1.636 70.581 68.868 0.128 0.000 1.156 243 T HN 0.685 nan 8.240 nan 0.000 0.490 244 T N 0.772 115.534 114.554 0.347 0.000 2.894 244 T HA 0.605 4.973 4.350 0.030 0.000 0.309 244 T C 0.732 175.510 174.700 0.130 0.000 1.208 244 T CA 0.954 63.181 62.100 0.212 0.000 1.016 244 T CB 0.906 69.892 68.868 0.197 0.000 1.192 244 T HN 1.571 nan 8.240 nan 0.000 0.491 245 G N 1.905 110.753 108.800 0.080 0.000 2.232 245 G HA2 -0.207 3.771 3.960 0.030 0.000 0.226 245 G HA3 -0.207 3.771 3.960 0.030 0.000 0.226 245 G C 0.488 175.410 174.900 0.036 0.000 0.996 245 G CA 0.479 45.609 45.100 0.049 0.000 0.626 245 G HN 1.161 nan 8.290 nan 0.000 0.509 246 S N 0.012 115.737 115.700 0.042 0.000 2.568 246 S HA 0.449 4.937 4.470 0.030 0.000 0.282 246 S C 1.553 176.159 174.600 0.011 0.000 1.338 246 S CA 0.411 58.622 58.200 0.019 0.000 1.045 246 S CB 0.638 63.852 63.200 0.024 0.000 0.873 246 S HN 0.424 nan 8.310 nan 0.000 0.516 247 R N 1.268 121.764 120.500 -0.006 0.000 2.334 247 R HA 0.142 4.500 4.340 0.030 0.000 0.216 247 R C 0.040 176.340 176.300 0.001 0.000 0.905 247 R CA -0.146 55.955 56.100 0.001 0.000 1.064 247 R CB 0.185 30.483 30.300 -0.004 0.000 1.046 247 R HN 0.407 nan 8.270 nan 0.000 0.508 248 K N 2.119 122.518 120.400 -0.002 0.000 2.355 248 K HA 0.066 4.404 4.320 0.030 0.000 0.270 248 K C 0.278 176.879 176.600 0.001 0.000 1.003 248 K CA 0.281 56.566 56.287 -0.003 0.000 0.957 248 K CB 0.638 33.134 32.500 -0.006 0.000 0.939 248 K HN -0.011 nan 8.250 nan 0.000 0.482 249 K N 0.546 120.945 120.400 -0.001 0.000 2.230 249 K HA 0.021 4.359 4.320 0.030 0.000 0.253 249 K C 1.558 178.156 176.600 -0.004 0.000 1.008 249 K CA -0.089 56.198 56.287 -0.001 0.000 0.910 249 K CB 0.252 32.750 32.500 -0.003 0.000 0.994 249 K HN 0.420 nan 8.250 nan 0.000 0.495 250 T N 1.263 115.814 114.554 -0.006 0.000 2.624 250 T HA -0.186 4.182 4.350 0.030 0.000 0.268 250 T C 1.089 175.780 174.700 -0.015 0.000 1.041 250 T CA 1.838 63.932 62.100 -0.011 0.000 1.159 250 T CB -0.263 68.596 68.868 -0.016 0.000 0.863 250 T HN 0.547 nan 8.240 nan 0.000 0.434 251 D N 0.381 120.772 120.400 -0.015 0.000 2.144 251 D HA -0.069 4.588 4.640 0.030 0.000 0.199 251 D C 2.130 178.418 176.300 -0.020 0.000 0.984 251 D CA 0.925 54.913 54.000 -0.019 0.000 0.834 251 D CB -0.308 40.482 40.800 -0.017 0.000 0.955 251 D HN 0.567 nan 8.370 nan 0.000 0.465 252 E N 0.519 120.709 120.200 -0.017 0.000 2.072 252 E HA -0.128 4.240 4.350 0.030 0.000 0.191 252 E C 2.055 178.642 176.600 -0.021 0.000 0.985 252 E CA 0.638 57.027 56.400 -0.018 0.000 0.801 252 E CB 0.215 29.906 29.700 -0.014 0.000 0.750 252 E HN 0.129 nan 8.360 nan 0.000 0.452 253 R N 0.249 120.740 120.500 -0.016 0.000 2.075 253 R HA -0.082 4.276 4.340 0.030 0.000 0.232 253 R C 2.226 178.511 176.300 -0.025 0.000 1.126 253 R CA 1.366 57.458 56.100 -0.015 0.000 0.963 253 R CB -0.285 30.014 30.300 -0.002 0.000 0.858 253 R HN 0.181 nan 8.270 nan 0.000 0.435 254 N N 0.856 119.540 118.700 -0.026 0.000 2.036 254 N HA -0.173 4.585 4.740 0.030 0.000 0.195 254 N C 1.690 177.175 175.510 -0.042 0.000 1.037 254 N CA 1.383 54.412 53.050 -0.034 0.000 0.855 254 N CB -0.265 38.203 38.487 -0.032 0.000 1.033 254 N HN 0.201 nan 8.380 nan 0.000 0.423 255 R N 0.372 120.849 120.500 -0.039 0.000 2.105 255 R HA -0.066 4.292 4.340 0.030 0.000 0.239 255 R C 1.983 178.251 176.300 -0.053 0.000 1.135 255 R CA 1.010 57.084 56.100 -0.044 0.000 0.967 255 R CB -0.092 30.186 30.300 -0.037 0.000 0.861 255 R HN 0.331 nan 8.270 nan 0.000 0.442 256 Q N 0.466 120.235 119.800 -0.052 0.000 2.079 256 Q HA -0.072 4.286 4.340 0.030 0.000 0.200 256 Q C 2.220 178.169 176.000 -0.084 0.000 0.974 256 Q CA 1.277 57.040 55.803 -0.066 0.000 0.840 256 Q CB -0.155 28.548 28.738 -0.059 0.000 0.898 256 Q HN 0.416 nan 8.270 nan 0.000 0.430 257 I N 0.653 121.177 120.570 -0.076 0.000 2.226 257 I HA -0.261 3.927 4.170 0.030 0.000 0.245 257 I C 2.274 178.337 176.117 -0.090 0.000 1.100 257 I CA 1.079 62.325 61.300 -0.089 0.000 1.374 257 I CB -0.423 37.533 38.000 -0.074 0.000 1.057 257 I HN 0.055 nan 8.210 nan 0.000 0.413 258 A N 0.340 123.114 122.820 -0.076 0.000 1.972 258 A HA -0.210 4.128 4.320 0.030 0.000 0.219 258 A C 2.205 179.738 177.584 -0.085 0.000 1.169 258 A CA 1.560 53.550 52.037 -0.077 0.000 0.635 258 A CB -0.500 18.459 19.000 -0.068 0.000 0.810 258 A HN 0.452 nan 8.150 nan 0.000 0.446 259 E N -0.361 119.789 120.200 -0.084 0.000 2.072 259 E HA -0.124 4.244 4.350 0.030 0.000 0.191 259 E C 1.854 178.393 176.600 -0.102 0.000 0.985 259 E CA 1.114 57.463 56.400 -0.084 0.000 0.801 259 E CB -0.269 29.386 29.700 -0.075 0.000 0.750 259 E HN 0.710 nan 8.360 nan 0.000 0.452 260 I N 0.965 121.454 120.570 -0.135 0.000 2.226 260 I HA -0.199 3.989 4.170 0.030 0.000 0.245 260 I C 2.562 178.589 176.117 -0.151 0.000 1.100 260 I CA 1.204 62.388 61.300 -0.193 0.000 1.374 260 I CB -0.545 37.289 38.000 -0.276 0.000 1.057 260 I HN 0.156 nan 8.210 nan 0.000 0.413 261 G N 0.542 109.276 108.800 -0.111 0.000 2.446 261 G HA2 -0.262 3.715 3.960 0.030 0.000 0.217 261 G HA3 -0.262 3.715 3.960 0.030 0.000 0.217 261 G C 1.870 176.723 174.900 -0.079 0.000 1.168 261 G CA 0.860 45.916 45.100 -0.073 0.000 0.771 261 G HN 0.495 nan 8.290 nan 0.000 0.551 262 A N 0.429 123.192 122.820 -0.095 0.000 1.933 262 A HA -0.024 4.314 4.320 0.030 0.000 0.218 262 A C 2.640 180.180 177.584 -0.074 0.000 1.175 262 A CA 2.360 54.333 52.037 -0.106 0.000 0.628 262 A CB -0.797 18.146 19.000 -0.096 0.000 0.814 262 A HN 0.435 nan 8.150 nan 0.000 0.444 263 S N -0.122 115.560 115.700 -0.031 0.000 2.356 263 S HA -0.146 4.341 4.470 0.030 0.000 0.223 263 S C 2.005 176.686 174.600 0.135 0.000 1.032 263 S CA 1.637 59.880 58.200 0.072 0.000 1.005 263 S CB -0.621 62.619 63.200 0.066 0.000 0.867 263 S HN 0.815 nan 8.310 nan 0.000 0.449 264 L N 0.398 121.676 121.223 0.092 0.000 2.191 264 L HA 0.101 4.458 4.340 0.030 0.000 0.212 264 L C 1.986 179.049 176.870 0.322 0.000 1.103 264 L CA 1.456 56.419 54.840 0.205 0.000 0.769 264 L CB -0.735 41.438 42.059 0.191 0.000 0.908 264 L HN 0.238 nan 8.230 nan 0.000 0.438 265 I N 0.460 121.109 120.570 0.132 0.000 2.233 265 I HA -0.194 3.994 4.170 0.030 0.000 0.243 265 I C 2.624 178.753 176.117 0.019 0.000 1.093 265 I CA 1.494 62.787 61.300 -0.012 0.000 1.380 265 I CB -0.939 36.840 38.000 -0.368 0.000 1.067 265 I HN 0.504 nan 8.210 nan 0.000 0.413 266 K N 0.348 120.691 120.400 -0.093 0.000 2.057 266 K HA -0.181 4.157 4.320 0.030 0.000 0.207 266 K C 1.431 177.898 176.600 -0.222 0.000 1.049 266 K CA 1.317 57.461 56.287 -0.237 0.000 0.931 266 K CB -0.015 32.210 32.500 -0.457 0.000 0.714 266 K HN 0.400 nan 8.250 nan 0.000 0.440 267 H N -1.122 118.036 119.070 0.146 0.000 2.537 267 H HA -0.040 4.534 4.556 0.029 0.000 0.295 267 H C 0.939 176.410 175.328 0.238 0.000 1.054 267 H CA -0.187 55.954 56.048 0.155 0.000 1.156 267 H CB -0.132 29.686 29.762 0.092 0.000 1.468 267 H HN 0.442 nan 8.280 nan 0.000 0.551 268 W N 2.302 123.699 121.300 0.162 0.000 2.342 268 W HA -0.114 4.563 4.660 0.028 0.000 0.297 268 W C 0.767 177.375 176.519 0.148 0.000 1.213 268 W CA 2.328 59.786 57.345 0.189 0.000 1.251 268 W CB 0.357 29.983 29.460 0.278 0.000 1.136 268 W HN 0.469 nan 8.180 nan 0.000 0.526 269 G N 0.705 109.717 108.800 0.353 0.000 2.568 269 G HA2 -0.291 3.686 3.960 0.030 0.000 0.222 269 G HA3 -0.291 3.686 3.960 0.030 0.000 0.222 269 G C -0.425 174.626 174.900 0.252 0.000 1.321 269 G CA -0.231 44.995 45.100 0.210 0.000 0.893 269 G HN 0.207 nan 8.290 nan 0.000 0.569 270 L N 0.000 121.311 121.223 0.147 0.000 2.949 270 L HA 0.000 4.358 4.340 0.030 0.000 0.249 270 L CA 0.000 54.923 54.840 0.139 0.000 0.813 270 L CB 0.000 42.102 42.059 0.072 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502