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 3fj1_1_C DATA FIRST_RESID 5 DATA SEQUENCE ITRXRREIDE IPEAVQRLLD HGAQDVARVA AVLRLRDPSF VATVARGSSD DATA SEQUENCE HVCTYLSYAA ELLLGLPVAS LGPSVASVYD ARLRLDRALC LAVSQSGKSP DATA SEQUENCE DIVAXTRNAG RDGALCVALT NDAASPLAGV SAHTIDIHAG PELSVAATKT DATA SEQUENCE FVTSAVAGLX LLADWAEDDG LRAALGNLPE TLAAASRIDW PEXRVAIGAR DATA SEQUENCE PSLFTLGRGT SLAVSNEAAL KFKETCQLHA ESYSSAEVLH GPVSIVEEGF DATA SEQUENCE PVLGFAAGDA AEAPLAEIAD QIAAKGATVF ATTGRVTRAR VLEHVRSGHA DATA SEQUENCE LTDPLSLIVS FYSXVEAFAS ERGIDPD 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.106 176.117 -0.018 0.000 1.063 5 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 5 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 6 T N 0.957 115.498 114.554 -0.022 0.000 2.788 6 T HA 0.486 4.836 4.350 0.000 0.000 0.287 6 T C 0.513 175.199 174.700 -0.023 0.000 1.007 6 T CA -0.482 61.603 62.100 -0.025 0.000 1.005 6 T CB 0.833 69.683 68.868 -0.030 0.000 1.012 6 T HN 0.779 nan 8.240 nan 0.000 0.530 10 R N 1.141 121.633 120.500 -0.014 0.000 2.091 10 R HA -0.103 4.237 4.340 0.000 0.000 0.238 10 R C 1.578 177.874 176.300 -0.006 0.000 1.136 10 R CA 2.163 58.258 56.100 -0.008 0.000 0.959 10 R CB -0.194 30.100 30.300 -0.009 0.000 0.856 10 R HN 0.404 nan 8.270 nan 0.000 0.437 11 E N 0.289 120.480 120.200 -0.014 0.000 2.077 11 E HA -0.195 4.155 4.350 0.000 0.000 0.193 11 E C 2.041 178.639 176.600 -0.003 0.000 0.989 11 E CA 1.488 57.878 56.400 -0.016 0.000 0.800 11 E CB -0.090 29.587 29.700 -0.039 0.000 0.746 11 E HN 0.422 nan 8.360 nan 0.000 0.452 12 I N 1.486 122.055 120.570 -0.003 0.000 2.226 12 I HA -0.270 3.900 4.170 0.000 0.000 0.245 12 I C 1.867 178.007 176.117 0.038 0.000 1.100 12 I CA 1.115 62.435 61.300 0.033 0.000 1.374 12 I CB -0.250 37.774 38.000 0.041 0.000 1.057 12 I HN 0.073 nan 8.210 nan 0.000 0.413 13 D N 0.802 121.215 120.400 0.021 0.000 2.218 13 D HA -0.168 4.472 4.640 0.000 0.000 0.204 13 D C 1.902 178.217 176.300 0.025 0.000 0.976 13 D CA 1.113 55.124 54.000 0.020 0.000 0.853 13 D CB -0.185 40.621 40.800 0.010 0.000 0.939 13 D HN 0.461 nan 8.370 nan 0.000 0.481 14 E N -0.193 120.022 120.200 0.025 0.000 2.481 14 E HA 0.040 4.390 4.350 0.000 0.000 0.195 14 E C 2.054 178.679 176.600 0.042 0.000 1.047 14 E CA -0.187 56.231 56.400 0.029 0.000 0.867 14 E CB 0.321 30.035 29.700 0.023 0.000 0.858 14 E HN 0.349 nan 8.360 nan 0.000 0.513 15 I N 1.524 122.127 120.570 0.055 0.000 2.179 15 I HA -0.212 3.958 4.170 0.000 0.000 0.242 15 I C -0.726 175.430 176.117 0.066 0.000 1.088 15 I CA 1.232 62.577 61.300 0.076 0.000 1.357 15 I CB -1.230 36.838 38.000 0.114 0.000 1.051 15 I HN 0.052 nan 8.210 nan 0.000 0.409 16 P HA -0.223 nan 4.420 nan 0.000 0.215 16 P C 1.303 178.627 177.300 0.039 0.000 1.157 16 P CA 1.633 64.761 63.100 0.046 0.000 0.874 16 P CB -0.193 31.530 31.700 0.039 0.000 0.790 17 E N -0.215 120.008 120.200 0.038 0.000 2.150 17 E HA -0.126 4.224 4.350 0.000 0.000 0.193 17 E C 1.917 178.545 176.600 0.047 0.000 0.985 17 E CA 1.176 57.599 56.400 0.038 0.000 0.814 17 E CB -0.945 28.776 29.700 0.036 0.000 0.752 17 E HN 0.091 nan 8.360 nan 0.000 0.466 18 A N 1.730 124.582 122.820 0.053 0.000 1.902 18 A HA -0.086 4.234 4.320 0.000 0.000 0.217 18 A C 2.519 180.139 177.584 0.059 0.000 1.181 18 A CA 1.452 53.528 52.037 0.064 0.000 0.623 18 A CB -0.753 18.286 19.000 0.065 0.000 0.818 18 A HN 0.184 nan 8.150 nan 0.000 0.443 19 V N -0.215 119.727 119.914 0.047 0.000 2.343 19 V HA -0.272 3.848 4.120 0.000 0.000 0.247 19 V C 2.729 178.829 176.094 0.009 0.000 1.051 19 V CA 2.331 64.649 62.300 0.031 0.000 1.036 19 V CB -0.742 31.101 31.823 0.034 0.000 0.654 19 V HN 0.688 nan 8.190 nan 0.000 0.451 20 Q N 0.208 120.015 119.800 0.011 0.000 2.124 20 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 20 Q C 2.319 178.302 176.000 -0.028 0.000 0.977 20 Q CA 1.685 57.481 55.803 -0.012 0.000 0.850 20 Q CB -0.262 28.475 28.738 -0.001 0.000 0.901 20 Q HN 0.500 nan 8.270 nan 0.000 0.429 21 R N -0.549 119.964 120.500 0.022 0.000 2.081 21 R HA -0.152 4.189 4.340 0.000 0.000 0.235 21 R C 2.184 178.435 176.300 -0.083 0.000 1.131 21 R CA 1.371 57.511 56.100 0.067 0.000 0.960 21 R CB -0.602 29.781 30.300 0.138 0.000 0.856 21 R HN 0.295 nan 8.270 nan 0.000 0.436 22 L N 1.324 122.509 121.223 -0.062 0.000 2.012 22 L HA -0.164 4.176 4.340 0.000 0.000 0.210 22 L C 1.995 178.776 176.870 -0.150 0.000 1.073 22 L CA 1.676 56.447 54.840 -0.115 0.000 0.748 22 L CB -0.536 41.533 42.059 0.016 0.000 0.891 22 L HN 0.133 nan 8.230 nan 0.000 0.431 23 L N -0.679 120.481 121.223 -0.106 0.000 2.046 23 L HA -0.206 4.134 4.340 0.000 0.000 0.208 23 L C 2.194 178.965 176.870 -0.166 0.000 1.077 23 L CA 1.393 56.169 54.840 -0.107 0.000 0.747 23 L CB -0.727 41.286 42.059 -0.077 0.000 0.896 23 L HN 0.296 nan 8.230 nan 0.000 0.432 24 D N -1.629 118.621 120.400 -0.249 0.000 2.137 24 D HA -0.100 4.540 4.640 0.000 0.000 0.202 24 D C 2.053 178.039 176.300 -0.523 0.000 0.970 24 D CA 1.200 54.951 54.000 -0.415 0.000 0.837 24 D CB 0.007 40.458 40.800 -0.581 0.000 0.981 24 D HN 0.343 nan 8.370 nan 0.000 0.475 25 H N -1.416 117.513 119.070 -0.234 0.000 2.740 25 H HA 0.345 4.901 4.556 0.000 0.000 0.265 25 H C 1.680 176.800 175.328 -0.345 0.000 0.978 25 H CA 0.651 56.533 56.048 -0.276 0.000 1.198 25 H CB 0.779 30.358 29.762 -0.305 0.000 1.467 25 H HN 0.109 nan 8.280 nan 0.000 0.511 26 G N -0.033 108.575 108.800 -0.320 0.000 3.159 26 G HA2 0.184 4.144 3.960 0.000 0.000 0.232 26 G HA3 0.184 4.144 3.960 0.000 0.000 0.232 26 G C 1.688 176.572 174.900 -0.028 0.000 1.116 26 G CA 0.550 45.592 45.100 -0.096 0.000 0.767 26 G HN 0.334 nan 8.290 nan 0.000 0.547 27 A N 0.718 123.497 122.820 -0.068 0.000 1.908 27 A HA -0.108 4.213 4.320 0.000 0.000 0.218 27 A C 2.330 179.900 177.584 -0.023 0.000 1.181 27 A CA 1.635 53.643 52.037 -0.047 0.000 0.627 27 A CB -0.301 18.660 19.000 -0.066 0.000 0.818 27 A HN 0.296 nan 8.150 nan 0.000 0.445 28 Q N -0.070 119.722 119.800 -0.013 0.000 2.061 28 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 28 Q C 1.661 177.664 176.000 0.006 0.000 0.984 28 Q CA 1.836 57.638 55.803 -0.001 0.000 0.846 28 Q CB -0.528 28.217 28.738 0.011 0.000 0.902 28 Q HN 0.643 nan 8.270 nan 0.000 0.421 29 D N -0.011 120.405 120.400 0.027 0.000 2.117 29 D HA -0.105 4.535 4.640 0.000 0.000 0.197 29 D C 2.121 178.419 176.300 -0.002 0.000 0.987 29 D CA 0.743 54.761 54.000 0.030 0.000 0.829 29 D CB -0.176 40.664 40.800 0.067 0.000 0.961 29 D HN 0.020 nan 8.370 nan 0.000 0.460 30 V N 1.430 121.343 119.914 -0.000 0.000 2.287 30 V HA -0.248 3.872 4.120 0.000 0.000 0.248 30 V C 2.513 178.583 176.094 -0.041 0.000 1.053 30 V CA 1.909 64.198 62.300 -0.019 0.000 1.027 30 V CB -0.777 31.041 31.823 -0.008 0.000 0.646 30 V HN 0.197 nan 8.190 nan 0.000 0.447 31 A N -0.291 122.510 122.820 -0.033 0.000 1.969 31 A HA -0.223 4.097 4.320 0.000 0.000 0.218 31 A C 2.403 179.950 177.584 -0.062 0.000 1.169 31 A CA 1.848 53.863 52.037 -0.036 0.000 0.635 31 A CB -0.540 18.445 19.000 -0.024 0.000 0.810 31 A HN 0.497 nan 8.150 nan 0.000 0.445 32 R N -0.266 120.194 120.500 -0.066 0.000 2.073 32 R HA -0.098 4.242 4.340 0.000 0.000 0.234 32 R C 1.884 178.073 176.300 -0.185 0.000 1.134 32 R CA 1.904 57.951 56.100 -0.088 0.000 0.952 32 R CB -0.385 29.886 30.300 -0.050 0.000 0.850 32 R HN 0.299 nan 8.270 nan 0.000 0.433 33 V N 1.141 120.912 119.914 -0.238 0.000 2.358 33 V HA -0.180 3.941 4.120 0.000 0.000 0.246 33 V C 2.523 178.415 176.094 -0.337 0.000 1.047 33 V CA 1.789 63.846 62.300 -0.406 0.000 1.035 33 V CB -0.746 30.869 31.823 -0.347 0.000 0.658 33 V HN 0.537 nan 8.190 nan 0.000 0.452 34 A N 0.185 122.876 122.820 -0.215 0.000 1.940 34 A HA -0.158 4.162 4.320 0.000 0.000 0.219 34 A C 2.426 179.877 177.584 -0.223 0.000 1.176 34 A CA 2.216 54.141 52.037 -0.188 0.000 0.631 34 A CB -0.755 18.224 19.000 -0.034 0.000 0.814 34 A HN 0.574 nan 8.150 nan 0.000 0.446 35 A N -0.610 122.112 122.820 -0.162 0.000 1.898 35 A HA 0.018 4.339 4.320 0.000 0.000 0.216 35 A C 2.231 179.709 177.584 -0.177 0.000 1.181 35 A CA 1.710 53.670 52.037 -0.130 0.000 0.620 35 A CB -0.971 17.978 19.000 -0.084 0.000 0.819 35 A HN 0.392 nan 8.150 nan 0.000 0.442 36 V N 0.176 119.957 119.914 -0.221 0.000 2.287 36 V HA -0.296 3.824 4.120 0.000 0.000 0.248 36 V C 2.590 178.505 176.094 -0.298 0.000 1.053 36 V CA 2.167 64.334 62.300 -0.222 0.000 1.027 36 V CB -0.806 30.866 31.823 -0.252 0.000 0.646 36 V HN 0.575 nan 8.190 nan 0.000 0.447 37 L N -0.636 120.287 121.223 -0.500 0.000 2.093 37 L HA -0.169 4.171 4.340 0.000 0.000 0.208 37 L C 2.722 179.146 176.870 -0.743 0.000 1.085 37 L CA 1.734 56.076 54.840 -0.829 0.000 0.755 37 L CB -0.609 40.512 42.059 -1.563 0.000 0.904 37 L HN 0.255 nan 8.230 nan 0.000 0.435 38 R N 0.541 120.712 120.500 -0.547 0.000 2.083 38 R HA -0.190 4.150 4.340 0.000 0.000 0.237 38 R C 2.275 178.563 176.300 -0.019 0.000 1.137 38 R CA 1.633 57.663 56.100 -0.117 0.000 0.951 38 R CB -0.203 30.098 30.300 0.002 0.000 0.851 38 R HN 0.312 nan 8.270 nan 0.000 0.434 39 L N -0.362 120.819 121.223 -0.070 0.000 2.131 39 L HA -0.048 4.292 4.340 0.000 0.000 0.206 39 L C 2.681 179.537 176.870 -0.022 0.000 1.087 39 L CA 1.022 55.846 54.840 -0.028 0.000 0.767 39 L CB -0.347 41.692 42.059 -0.034 0.000 0.917 39 L HN 0.190 nan 8.230 nan 0.000 0.441 40 R N 0.025 120.486 120.500 -0.065 0.000 2.096 40 R HA -0.177 4.163 4.340 0.000 0.000 0.235 40 R C 0.301 176.612 176.300 0.018 0.000 1.127 40 R CA 0.996 57.072 56.100 -0.039 0.000 0.968 40 R CB -0.351 29.900 30.300 -0.081 0.000 0.861 40 R HN 0.187 nan 8.270 nan 0.000 0.440 41 D N -0.139 120.292 120.400 0.051 0.000 2.735 41 D HA -0.087 4.553 4.640 0.000 0.000 0.235 41 D C -2.292 174.118 176.300 0.184 0.000 1.175 41 D CA 0.077 54.184 54.000 0.179 0.000 0.683 41 D CB -0.079 40.804 40.800 0.139 0.000 1.008 41 D HN 0.184 nan 8.370 nan 0.000 0.416 42 P HA 0.061 nan 4.420 nan 0.000 0.269 42 P C 0.529 177.969 177.300 0.234 0.000 1.215 42 P CA -0.063 63.154 63.100 0.196 0.000 0.780 42 P CB 1.082 32.902 31.700 0.201 0.000 0.898 43 S N 0.799 116.620 115.700 0.202 0.000 2.540 43 S HA 0.265 4.735 4.470 0.000 0.000 0.218 43 S C 0.023 174.785 174.600 0.271 0.000 0.977 43 S CA -0.269 58.046 58.200 0.191 0.000 0.918 43 S CB -0.457 62.831 63.200 0.146 0.000 0.806 43 S HN 0.479 nan 8.310 nan 0.000 0.496 44 F N 0.557 120.554 119.950 0.078 0.000 2.641 44 F HA 0.641 5.169 4.527 0.000 0.000 0.308 44 F C -1.756 174.094 175.800 0.082 0.000 1.105 44 F CA -0.889 57.146 58.000 0.059 0.000 0.964 44 F CB 1.723 40.747 39.000 0.040 0.000 1.294 44 F HN -0.127 nan 8.300 nan 0.000 0.442 45 V N 3.673 123.244 119.914 -0.572 0.000 2.735 45 V HA 0.905 5.025 4.120 0.000 0.000 0.310 45 V C -0.742 175.073 176.094 -0.465 0.000 1.061 45 V CA -0.610 61.511 62.300 -0.298 0.000 0.913 45 V CB 1.574 33.306 31.823 -0.152 0.000 1.005 45 V HN 1.012 nan 8.190 nan 0.000 0.428 46 A N 2.504 125.246 122.820 -0.130 0.000 2.355 46 A HA 0.894 5.214 4.320 0.000 0.000 0.317 46 A C -0.075 177.500 177.584 -0.014 0.000 1.094 46 A CA -0.417 51.596 52.037 -0.040 0.000 0.764 46 A CB 1.624 20.700 19.000 0.127 0.000 1.230 46 A HN 0.969 nan 8.150 nan 0.000 0.448 47 T N -1.072 113.472 114.554 -0.017 0.000 2.918 47 T HA 0.717 5.067 4.350 0.000 0.000 0.286 47 T C -0.712 173.997 174.700 0.014 0.000 1.026 47 T CA -0.680 61.419 62.100 -0.002 0.000 1.031 47 T CB 1.414 70.276 68.868 -0.010 0.000 1.046 47 T HN 0.796 nan 8.240 nan 0.000 0.479 48 V N 1.459 121.382 119.914 0.015 0.000 2.447 48 V HA 0.855 4.975 4.120 0.000 0.000 0.292 48 V C -0.015 176.084 176.094 0.009 0.000 1.021 48 V CA -0.427 61.883 62.300 0.017 0.000 0.850 48 V CB 0.507 32.343 31.823 0.022 0.000 1.005 48 V HN 1.489 nan 8.190 nan 0.000 0.426 49 A N 5.290 128.112 122.820 0.004 0.000 2.566 49 A HA 1.002 5.322 4.320 0.000 0.000 0.290 49 A C -1.002 176.573 177.584 -0.014 0.000 1.071 49 A CA -0.867 51.167 52.037 -0.005 0.000 0.658 49 A CB 2.058 21.052 19.000 -0.009 0.000 1.285 49 A HN 0.998 nan 8.150 nan 0.000 0.427 50 R N -0.200 120.286 120.500 -0.023 0.000 2.799 50 R HA 0.823 5.163 4.340 0.000 0.000 0.270 50 R C 0.642 176.908 176.300 -0.057 0.000 1.010 50 R CA -0.134 55.946 56.100 -0.034 0.000 0.916 50 R CB 0.718 31.010 30.300 -0.013 0.000 1.228 50 R HN 2.591 nan 8.270 nan 0.000 0.469 51 G N 0.797 109.552 108.800 -0.075 0.000 2.594 51 G HA2 -0.447 3.514 3.960 0.000 0.000 0.297 51 G HA3 -0.447 3.514 3.960 0.000 0.000 0.297 51 G C 0.827 175.626 174.900 -0.169 0.000 1.273 51 G CA 0.725 45.778 45.100 -0.078 0.000 0.974 51 G HN 0.800 nan 8.290 nan 0.000 0.552 52 S N -0.546 115.146 115.700 -0.013 0.000 2.383 52 S HA -0.114 4.356 4.470 0.000 0.000 0.229 52 S C 2.609 177.292 174.600 0.137 0.000 1.030 52 S CA 2.264 60.539 58.200 0.125 0.000 1.002 52 S CB -0.521 62.823 63.200 0.240 0.000 0.829 52 S HN 0.974 nan 8.310 nan 0.000 0.467 53 S N 0.919 116.654 115.700 0.059 0.000 2.419 53 S HA -0.100 4.370 4.470 0.000 0.000 0.233 53 S C 1.498 176.101 174.600 0.005 0.000 1.016 53 S CA 1.210 59.434 58.200 0.040 0.000 0.974 53 S CB -0.495 62.712 63.200 0.012 0.000 0.786 53 S HN 0.605 nan 8.310 nan 0.000 0.492 54 D N 0.690 121.039 120.400 -0.084 0.000 2.224 54 D HA -0.082 4.558 4.640 0.000 0.000 0.205 54 D C 1.670 177.960 176.300 -0.017 0.000 0.965 54 D CA 0.836 54.783 54.000 -0.088 0.000 0.852 54 D CB -0.092 40.625 40.800 -0.138 0.000 0.947 54 D HN 0.415 nan 8.370 nan 0.000 0.494 55 H N -0.502 118.676 119.070 0.179 0.000 2.423 55 H HA -0.013 4.543 4.556 0.000 0.000 0.297 55 H C 2.324 177.845 175.328 0.323 0.000 1.075 55 H CA 0.608 56.805 56.048 0.249 0.000 1.342 55 H CB -0.490 29.434 29.762 0.271 0.000 1.395 55 H HN 0.084 nan 8.280 nan 0.000 0.530 56 V N 0.360 120.470 119.914 0.326 0.000 2.295 56 V HA -0.265 3.855 4.120 0.000 0.000 0.246 56 V C 2.809 178.962 176.094 0.098 0.000 1.049 56 V CA 1.639 63.978 62.300 0.064 0.000 1.024 56 V CB -0.775 30.965 31.823 -0.140 0.000 0.648 56 V HN 0.459 nan 8.190 nan 0.000 0.447 57 C N -0.246 119.105 119.300 0.085 0.000 2.413 57 C HA -0.171 4.289 4.460 0.000 0.000 0.277 57 C C 2.987 178.047 174.990 0.116 0.000 1.265 57 C CA 1.718 60.776 59.018 0.066 0.000 1.752 57 C CB -1.318 26.442 27.740 0.034 0.000 1.998 57 C HN 0.646 nan 8.230 nan 0.000 0.489 58 T N -0.229 114.432 114.554 0.179 0.000 2.684 58 T HA -0.207 4.143 4.350 0.000 0.000 0.267 58 T C 1.638 176.542 174.700 0.340 0.000 1.036 58 T CA 1.776 64.010 62.100 0.225 0.000 1.148 58 T CB -0.483 68.544 68.868 0.264 0.000 0.863 58 T HN 0.563 nan 8.240 nan 0.000 0.436 59 Y N 1.864 122.276 120.300 0.186 0.000 2.097 59 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 59 Y C 2.077 178.053 175.900 0.125 0.000 1.152 59 Y CA 0.882 59.078 58.100 0.160 0.000 1.136 59 Y CB -0.789 37.728 38.460 0.095 0.000 0.975 59 Y HN 0.157 nan 8.280 nan 0.000 0.498 60 L N -1.158 120.216 121.223 0.251 0.000 2.201 60 L HA -0.200 4.140 4.340 0.000 0.000 0.212 60 L C 2.406 179.328 176.870 0.085 0.000 1.105 60 L CA 1.182 56.087 54.840 0.107 0.000 0.775 60 L CB -0.642 41.423 42.059 0.010 0.000 0.913 60 L HN 0.103 nan 8.230 nan 0.000 0.440 61 S N -0.903 114.840 115.700 0.072 0.000 2.348 61 S HA -0.187 4.283 4.470 0.000 0.000 0.221 61 S C 1.895 176.453 174.600 -0.071 0.000 1.033 61 S CA 1.267 59.439 58.200 -0.047 0.000 1.010 61 S CB -0.387 62.743 63.200 -0.117 0.000 0.891 61 S HN 0.309 nan 8.310 nan 0.000 0.442 62 Y N 1.908 122.230 120.300 0.037 0.000 2.128 62 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 62 Y C 2.718 178.638 175.900 0.033 0.000 1.154 62 Y CA 0.850 58.967 58.100 0.027 0.000 1.149 62 Y CB -0.920 37.554 38.460 0.024 0.000 0.976 62 Y HN 0.259 nan 8.280 nan 0.000 0.505 63 A N 0.129 123.090 122.820 0.236 0.000 1.873 63 A HA -0.243 4.077 4.320 0.000 0.000 0.218 63 A C 2.455 180.054 177.584 0.025 0.000 1.193 63 A CA 2.358 54.481 52.037 0.143 0.000 0.629 63 A CB -1.410 17.673 19.000 0.138 0.000 0.826 63 A HN 0.435 nan 8.150 nan 0.000 0.447 64 A N -0.594 122.210 122.820 -0.025 0.000 1.930 64 A HA -0.149 4.171 4.320 0.000 0.000 0.217 64 A C 1.935 179.442 177.584 -0.129 0.000 1.175 64 A CA 1.668 53.630 52.037 -0.125 0.000 0.627 64 A CB -0.505 18.416 19.000 -0.133 0.000 0.815 64 A HN 0.663 nan 8.150 nan 0.000 0.443 65 E N -0.145 120.004 120.200 -0.085 0.000 2.047 65 E HA -0.108 4.242 4.350 0.000 0.000 0.191 65 E C 1.965 178.541 176.600 -0.040 0.000 0.987 65 E CA 1.170 57.523 56.400 -0.078 0.000 0.799 65 E CB -0.256 29.388 29.700 -0.093 0.000 0.752 65 E HN 0.629 nan 8.360 nan 0.000 0.449 66 L N 0.248 121.475 121.223 0.008 0.000 2.072 66 L HA -0.132 4.208 4.340 0.000 0.000 0.205 66 L C 2.469 179.339 176.870 -0.000 0.000 1.079 66 L CA 0.459 55.316 54.840 0.027 0.000 0.752 66 L CB -0.229 41.877 42.059 0.078 0.000 0.906 66 L HN 0.149 nan 8.230 nan 0.000 0.436 67 L N -0.718 120.491 121.223 -0.024 0.000 2.127 67 L HA -0.027 4.313 4.340 0.000 0.000 0.203 67 L C 1.939 178.733 176.870 -0.127 0.000 1.080 67 L CA 1.632 56.440 54.840 -0.054 0.000 0.768 67 L CB 0.073 42.091 42.059 -0.068 0.000 0.924 67 L HN 0.092 nan 8.230 nan 0.000 0.444 68 L N -1.743 119.363 121.223 -0.196 0.000 2.701 68 L HA 0.384 4.724 4.340 0.000 0.000 0.238 68 L C 1.363 178.126 176.870 -0.179 0.000 1.106 68 L CA 0.507 55.183 54.840 -0.273 0.000 0.898 68 L CB 0.043 41.776 42.059 -0.545 0.000 1.188 68 L HN 0.358 nan 8.230 nan 0.000 0.508 69 G N 1.201 109.927 108.800 -0.123 0.000 2.153 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 69 G C 0.162 175.016 174.900 -0.076 0.000 0.994 69 G CA -0.036 45.018 45.100 -0.078 0.000 0.698 69 G HN 0.210 nan 8.290 nan 0.000 0.521 70 L N 1.836 122.989 121.223 -0.116 0.000 2.276 70 L HA 0.379 4.719 4.340 0.000 0.000 0.286 70 L C -1.535 175.265 176.870 -0.118 0.000 1.061 70 L CA -2.139 52.644 54.840 -0.095 0.000 0.807 70 L CB 1.110 43.095 42.059 -0.123 0.000 1.177 70 L HN -0.054 nan 8.230 nan 0.000 0.429 71 P HA 0.089 nan 4.420 nan 0.000 0.271 71 P C -0.828 176.250 177.300 -0.370 0.000 1.218 71 P CA -0.162 62.852 63.100 -0.143 0.000 0.780 71 P CB 1.257 32.958 31.700 0.003 0.000 0.901 72 V N 2.058 121.773 119.914 -0.332 0.000 2.444 72 V HA 0.559 4.680 4.120 0.000 0.000 0.294 72 V C 0.241 176.154 176.094 -0.302 0.000 1.022 72 V CA -0.862 61.206 62.300 -0.386 0.000 0.850 72 V CB 1.400 33.081 31.823 -0.236 0.000 0.992 72 V HN 0.707 nan 8.190 nan 0.000 0.426 73 A N 3.224 125.835 122.820 -0.348 0.000 2.276 73 A HA 0.693 5.013 4.320 0.000 0.000 0.316 73 A C 0.262 177.825 177.584 -0.036 0.000 1.229 73 A CA -0.323 51.668 52.037 -0.077 0.000 0.851 73 A CB 1.144 20.243 19.000 0.164 0.000 1.165 73 A HN 0.834 nan 8.150 nan 0.000 0.513 74 S N 3.314 119.009 115.700 -0.008 0.000 2.416 74 S HA 0.455 4.925 4.470 0.000 0.000 0.287 74 S C -0.299 174.322 174.600 0.035 0.000 1.139 74 S CA -0.475 57.730 58.200 0.008 0.000 1.058 74 S CB -0.614 62.590 63.200 0.008 0.000 0.967 74 S HN 0.534 nan 8.310 nan 0.000 0.495 75 L N 5.134 126.383 121.223 0.044 0.000 2.281 75 L HA 0.413 4.754 4.340 0.000 0.000 0.285 75 L C 1.291 178.190 176.870 0.050 0.000 1.074 75 L CA -0.797 54.078 54.840 0.057 0.000 0.817 75 L CB 0.647 42.747 42.059 0.068 0.000 1.168 75 L HN 0.776 nan 8.230 nan 0.000 0.434 76 G N 3.884 112.717 108.800 0.054 0.000 2.298 76 G HA2 0.140 4.100 3.960 0.000 0.000 0.263 76 G HA3 0.140 4.100 3.960 0.000 0.000 0.263 76 G C -1.671 173.269 174.900 0.067 0.000 1.229 76 G CA -0.794 44.342 45.100 0.059 0.000 0.976 76 G HN 0.519 nan 8.290 nan 0.000 0.459 77 P HA -0.157 nan 4.420 nan 0.000 0.221 77 P C 2.173 179.510 177.300 0.062 0.000 1.145 77 P CA 1.506 64.635 63.100 0.049 0.000 0.795 77 P CB 0.231 31.950 31.700 0.031 0.000 0.775 78 S N -1.222 114.524 115.700 0.077 0.000 2.419 78 S HA -0.140 4.330 4.470 0.000 0.000 0.235 78 S C 1.928 176.649 174.600 0.201 0.000 1.019 78 S CA 1.213 59.465 58.200 0.086 0.000 0.982 78 S CB -1.769 61.487 63.200 0.092 0.000 0.789 78 S HN -0.020 nan 8.310 nan 0.000 0.490 79 V N 2.012 122.066 119.914 0.232 0.000 2.380 79 V HA -0.207 3.913 4.120 0.000 0.000 0.251 79 V C 2.986 179.193 176.094 0.188 0.000 1.063 79 V CA 1.950 64.396 62.300 0.245 0.000 1.055 79 V CB -1.425 30.466 31.823 0.114 0.000 0.657 79 V HN 0.743 nan 8.190 nan 0.000 0.455 80 A N 0.078 122.966 122.820 0.114 0.000 1.887 80 A HA -0.048 4.272 4.320 0.000 0.000 0.210 80 A C 2.441 180.053 177.584 0.046 0.000 1.221 80 A CA 1.251 53.332 52.037 0.073 0.000 0.635 80 A CB -0.584 18.445 19.000 0.050 0.000 0.881 80 A HN 0.611 nan 8.150 nan 0.000 0.456 81 S N -0.705 115.010 115.700 0.026 0.000 2.428 81 S HA -0.020 4.450 4.470 0.000 0.000 0.230 81 S C 1.518 176.085 174.600 -0.056 0.000 1.014 81 S CA 1.419 59.613 58.200 -0.010 0.000 0.957 81 S CB -0.179 63.014 63.200 -0.012 0.000 0.784 81 S HN 0.196 nan 8.310 nan 0.000 0.499 82 V N -0.522 119.326 119.914 -0.109 0.000 2.743 82 V HA 0.205 4.325 4.120 0.000 0.000 0.237 82 V C 1.703 177.622 176.094 -0.290 0.000 1.113 82 V CA 0.658 62.788 62.300 -0.283 0.000 1.141 82 V CB -0.641 30.868 31.823 -0.523 0.000 0.873 82 V HN 0.450 nan 8.190 nan 0.000 0.486 83 Y N -0.127 120.177 120.300 0.007 0.000 2.510 83 Y HA 0.224 4.774 4.550 0.000 0.000 0.273 83 Y C 1.211 177.114 175.900 0.005 0.000 1.119 83 Y CA 0.056 58.160 58.100 0.006 0.000 1.286 83 Y CB -0.079 38.386 38.460 0.007 0.000 1.061 83 Y HN 0.336 nan 8.280 nan 0.000 0.542 84 D N 0.756 121.235 120.400 0.132 0.000 2.686 84 D HA -0.193 4.447 4.640 0.000 0.000 0.235 84 D C 0.057 176.408 176.300 0.085 0.000 1.160 84 D CA 0.507 54.556 54.000 0.081 0.000 0.645 84 D CB -0.888 39.940 40.800 0.047 0.000 1.039 84 D HN 0.342 nan 8.370 nan 0.000 0.423 85 A N 1.049 123.932 122.820 0.106 0.000 2.386 85 A HA 0.465 4.785 4.320 0.000 0.000 0.248 85 A C 0.728 178.335 177.584 0.037 0.000 1.082 85 A CA -0.259 51.815 52.037 0.063 0.000 0.789 85 A CB 0.716 19.741 19.000 0.040 0.000 1.025 85 A HN 0.277 nan 8.150 nan 0.000 0.490 86 R N 1.961 122.473 120.500 0.020 0.000 2.221 86 R HA 0.472 4.812 4.340 0.000 0.000 0.327 86 R C -1.195 175.106 176.300 0.002 0.000 1.033 86 R CA -0.069 56.038 56.100 0.011 0.000 0.887 86 R CB -0.012 30.291 30.300 0.006 0.000 1.057 86 R HN 0.727 nan 8.270 nan 0.000 0.455 87 L N 4.253 125.478 121.223 0.004 0.000 2.330 87 L HA 0.543 4.883 4.340 0.000 0.000 0.271 87 L C 0.641 177.501 176.870 -0.016 0.000 1.013 87 L CA -0.988 53.849 54.840 -0.006 0.000 0.816 87 L CB 1.796 43.861 42.059 0.011 0.000 1.287 87 L HN 0.398 nan 8.230 nan 0.000 0.435 88 R N 2.489 122.964 120.500 -0.041 0.000 2.870 88 R HA 0.292 4.632 4.340 0.000 0.000 0.254 88 R C 0.059 176.319 176.300 -0.067 0.000 1.392 88 R CA -0.075 55.992 56.100 -0.055 0.000 1.322 88 R CB 0.120 30.373 30.300 -0.078 0.000 1.205 88 R HN 0.537 nan 8.270 nan 0.000 0.597 89 L N 0.841 122.050 121.223 -0.022 0.000 2.910 89 L HA 0.179 4.519 4.340 0.000 0.000 0.252 89 L C -0.160 176.726 176.870 0.025 0.000 1.195 89 L CA -0.269 54.578 54.840 0.012 0.000 1.003 89 L CB 0.248 42.339 42.059 0.054 0.000 1.328 89 L HN 0.353 nan 8.230 nan 0.000 0.540 90 D N 1.668 122.069 120.400 0.002 0.000 2.493 90 D HA 0.184 4.824 4.640 0.000 0.000 0.240 90 D C 1.423 177.739 176.300 0.027 0.000 1.142 90 D CA 1.124 55.130 54.000 0.011 0.000 0.872 90 D CB 0.758 41.557 40.800 -0.002 0.000 1.173 90 D HN 0.261 nan 8.370 nan 0.000 0.467 91 R N 0.658 121.182 120.500 0.039 0.000 3.606 91 R HA -0.170 4.170 4.340 0.000 0.000 0.439 91 R C 0.817 177.174 176.300 0.096 0.000 0.585 91 R CA 1.603 57.737 56.100 0.057 0.000 1.521 91 R CB -2.343 27.990 30.300 0.056 0.000 2.112 91 R HN 0.931 nan 8.270 nan 0.000 0.375 92 A N 0.288 123.183 122.820 0.126 0.000 2.386 92 A HA 0.716 5.036 4.320 0.000 0.000 0.248 92 A C 0.544 178.213 177.584 0.141 0.000 1.082 92 A CA 0.377 52.538 52.037 0.207 0.000 0.789 92 A CB 0.492 19.678 19.000 0.310 0.000 1.025 92 A HN 1.772 nan 8.150 nan 0.000 0.490 93 L N 2.402 123.711 121.223 0.144 0.000 2.276 93 L HA 0.520 4.860 4.340 0.000 0.000 0.286 93 L C -0.287 176.635 176.870 0.088 0.000 1.061 93 L CA -0.250 54.644 54.840 0.091 0.000 0.807 93 L CB 0.875 42.996 42.059 0.103 0.000 1.177 93 L HN 0.680 nan 8.230 nan 0.000 0.429 94 C N 6.952 126.294 119.300 0.069 0.000 2.271 94 C HA 0.595 5.055 4.460 0.000 0.000 0.323 94 C C -0.441 174.575 174.990 0.042 0.000 1.245 94 C CA -0.883 58.171 59.018 0.059 0.000 1.548 94 C CB -0.238 27.538 27.740 0.060 0.000 2.214 94 C HN 0.832 nan 8.230 nan 0.000 0.477 95 L N 6.805 128.048 121.223 0.033 0.000 2.262 95 L HA 0.702 5.042 4.340 0.000 0.000 0.288 95 L C 0.303 177.184 176.870 0.018 0.000 1.035 95 L CA 0.218 55.074 54.840 0.027 0.000 0.820 95 L CB 0.964 43.039 42.059 0.027 0.000 1.204 95 L HN 0.828 nan 8.230 nan 0.000 0.424 96 A N 5.098 127.928 122.820 0.016 0.000 2.290 96 A HA 0.751 5.071 4.320 0.000 0.000 0.310 96 A C -0.974 176.612 177.584 0.003 0.000 1.202 96 A CA -0.503 51.541 52.037 0.011 0.000 0.837 96 A CB 1.007 20.014 19.000 0.012 0.000 1.139 96 A HN 0.476 nan 8.150 nan 0.000 0.509 97 V N 2.089 122.002 119.914 -0.002 0.000 2.444 97 V HA 0.730 4.851 4.120 0.000 0.000 0.294 97 V C -0.007 176.084 176.094 -0.005 0.000 1.022 97 V CA -0.225 62.070 62.300 -0.009 0.000 0.850 97 V CB 1.369 33.181 31.823 -0.018 0.000 0.992 97 V HN 0.977 nan 8.190 nan 0.000 0.426 98 S N 3.057 118.754 115.700 -0.006 0.000 2.592 98 S HA 0.259 4.729 4.470 0.000 0.000 0.275 98 S C 0.303 174.900 174.600 -0.004 0.000 1.169 98 S CA -0.414 57.785 58.200 -0.002 0.000 0.958 98 S CB 2.021 65.219 63.200 -0.002 0.000 1.095 98 S HN 0.733 nan 8.310 nan 0.000 0.471 99 Q N 2.792 122.594 119.800 0.003 0.000 2.002 99 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 99 Q C 1.744 177.739 176.000 -0.007 0.000 0.988 99 Q CA 2.767 58.571 55.803 0.001 0.000 0.843 99 Q CB -0.490 28.255 28.738 0.012 0.000 0.908 99 Q HN 0.865 nan 8.270 nan 0.000 0.420 100 S N -1.826 113.871 115.700 -0.005 0.000 2.503 100 S HA 0.186 4.657 4.470 0.000 0.000 0.217 100 S C 1.332 175.925 174.600 -0.011 0.000 0.999 100 S CA 0.785 58.979 58.200 -0.010 0.000 0.914 100 S CB 0.276 63.471 63.200 -0.007 0.000 0.782 100 S HN 0.629 nan 8.310 nan 0.000 0.520 101 G N 1.797 110.592 108.800 -0.009 0.000 2.203 101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 101 G C 0.677 175.573 174.900 -0.008 0.000 1.012 101 G CA 0.828 45.922 45.100 -0.009 0.000 0.749 101 G HN 0.571 nan 8.290 nan 0.000 0.512 102 K N -0.189 120.208 120.400 -0.007 0.000 2.276 102 K HA 0.196 4.516 4.320 0.000 0.000 0.198 102 K C 1.692 178.289 176.600 -0.005 0.000 1.052 102 K CA 0.531 56.815 56.287 -0.006 0.000 0.984 102 K CB 0.276 32.772 32.500 -0.006 0.000 0.836 102 K HN 0.349 nan 8.250 nan 0.000 0.490 103 S N 2.671 118.370 115.700 -0.003 0.000 2.885 103 S HA -0.013 4.457 4.470 0.000 0.000 0.334 103 S C -1.884 172.715 174.600 -0.002 0.000 1.224 103 S CA -1.036 57.163 58.200 -0.002 0.000 1.080 103 S CB 0.476 63.676 63.200 -0.000 0.000 0.801 103 S HN -0.049 nan 8.310 nan 0.000 0.510 104 P HA -0.073 nan 4.420 nan 0.000 0.216 104 P C 0.930 178.229 177.300 -0.001 0.000 1.150 104 P CA 1.020 64.118 63.100 -0.004 0.000 0.837 104 P CB 0.092 31.788 31.700 -0.006 0.000 0.786 105 D N -1.087 119.313 120.400 -0.000 0.000 2.104 105 D HA -0.145 4.495 4.640 0.000 0.000 0.194 105 D C 1.867 178.172 176.300 0.009 0.000 0.994 105 D CA 1.017 55.020 54.000 0.004 0.000 0.830 105 D CB -0.565 40.239 40.800 0.006 0.000 0.959 105 D HN 0.009 nan 8.370 nan 0.000 0.452 106 I N 0.290 120.864 120.570 0.007 0.000 2.252 106 I HA -0.156 4.014 4.170 0.000 0.000 0.245 106 I C 2.463 178.584 176.117 0.008 0.000 1.102 106 I CA 0.625 61.930 61.300 0.008 0.000 1.385 106 I CB -1.156 36.847 38.000 0.005 0.000 1.064 106 I HN -0.045 nan 8.210 nan 0.000 0.414 107 V N 1.456 121.372 119.914 0.004 0.000 2.332 107 V HA -0.183 3.937 4.120 0.000 0.000 0.248 107 V C 1.783 177.880 176.094 0.005 0.000 1.055 107 V CA 1.294 63.595 62.300 0.002 0.000 1.038 107 V CB -1.165 30.657 31.823 -0.001 0.000 0.651 107 V HN 0.423 nan 8.190 nan 0.000 0.450 111 R N 1.612 122.119 120.500 0.011 0.000 2.083 111 R HA -0.092 4.249 4.340 0.000 0.000 0.237 111 R C 1.722 178.030 176.300 0.012 0.000 1.137 111 R CA 2.156 58.260 56.100 0.007 0.000 0.951 111 R CB -0.212 30.091 30.300 0.004 0.000 0.851 111 R HN 0.223 nan 8.270 nan 0.000 0.434 112 N N 0.334 119.045 118.700 0.018 0.000 2.166 112 N HA -0.109 4.631 4.740 0.000 0.000 0.186 112 N C 1.508 177.033 175.510 0.025 0.000 1.019 112 N CA 1.447 54.510 53.050 0.022 0.000 0.856 112 N CB -0.339 38.166 38.487 0.029 0.000 0.993 112 N HN 0.325 nan 8.380 nan 0.000 0.426 113 A N 0.230 123.068 122.820 0.031 0.000 1.902 113 A HA -0.021 4.299 4.320 0.000 0.000 0.217 113 A C 2.342 179.945 177.584 0.031 0.000 1.181 113 A CA 1.916 53.976 52.037 0.038 0.000 0.623 113 A CB -1.204 17.825 19.000 0.047 0.000 0.818 113 A HN 0.359 nan 8.150 nan 0.000 0.443 114 G N -0.781 108.032 108.800 0.022 0.000 2.404 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 114 G C 1.708 176.614 174.900 0.010 0.000 1.174 114 G CA 0.937 46.045 45.100 0.013 0.000 0.780 114 G HN 0.552 nan 8.290 nan 0.000 0.537 115 R N 0.443 120.948 120.500 0.009 0.000 2.117 115 R HA -0.121 4.219 4.340 0.000 0.000 0.243 115 R C 0.888 177.193 176.300 0.009 0.000 1.143 115 R CA 1.797 57.901 56.100 0.007 0.000 0.968 115 R CB -0.192 30.113 30.300 0.008 0.000 0.863 115 R HN 0.182 nan 8.270 nan 0.000 0.444 116 D N -1.651 118.757 120.400 0.014 0.000 2.325 116 D HA 0.162 4.802 4.640 0.000 0.000 0.225 116 D C 0.742 177.050 176.300 0.014 0.000 1.096 116 D CA 0.875 54.882 54.000 0.013 0.000 0.844 116 D CB 0.956 41.765 40.800 0.016 0.000 0.925 116 D HN 0.551 nan 8.370 nan 0.000 0.513 117 G N -0.043 108.767 108.800 0.016 0.000 2.184 117 G HA2 -0.136 3.824 3.960 0.000 0.000 0.206 117 G HA3 -0.136 3.824 3.960 0.000 0.000 0.206 117 G C 0.561 175.478 174.900 0.029 0.000 0.995 117 G CA -0.067 45.044 45.100 0.017 0.000 0.651 117 G HN 0.563 nan 8.290 nan 0.000 0.511 118 A N -0.027 122.816 122.820 0.038 0.000 2.351 118 A HA 0.746 5.066 4.320 0.000 0.000 0.257 118 A C 0.220 177.828 177.584 0.040 0.000 1.087 118 A CA 0.004 52.073 52.037 0.053 0.000 0.798 118 A CB 0.864 19.905 19.000 0.069 0.000 1.033 118 A HN 1.424 nan 8.150 nan 0.000 0.488 119 L N 2.367 123.616 121.223 0.044 0.000 2.283 119 L HA 0.418 4.758 4.340 0.000 0.000 0.287 119 L C -0.589 176.312 176.870 0.052 0.000 1.073 119 L CA -0.056 54.810 54.840 0.043 0.000 0.822 119 L CB -0.008 42.069 42.059 0.030 0.000 1.186 119 L HN 0.611 nan 8.230 nan 0.000 0.436 120 C N 4.693 124.023 119.300 0.050 0.000 2.307 120 C HA 0.664 5.124 4.460 0.000 0.000 0.340 120 C C 0.031 175.060 174.990 0.066 0.000 1.275 120 C CA -0.916 58.129 59.018 0.045 0.000 1.811 120 C CB 0.591 28.345 27.740 0.024 0.000 2.372 120 C HN 0.589 nan 8.230 nan 0.000 0.531 121 V N 3.344 123.293 119.914 0.058 0.000 2.443 121 V HA 0.649 4.769 4.120 0.000 0.000 0.293 121 V C 0.249 176.366 176.094 0.038 0.000 1.021 121 V CA -0.277 62.062 62.300 0.066 0.000 0.848 121 V CB 1.440 33.287 31.823 0.040 0.000 0.998 121 V HN 1.033 nan 8.190 nan 0.000 0.424 122 A N 6.351 129.192 122.820 0.034 0.000 2.274 122 A HA 0.825 5.145 4.320 0.000 0.000 0.309 122 A C -0.527 177.063 177.584 0.011 0.000 1.226 122 A CA -0.430 51.617 52.037 0.016 0.000 0.853 122 A CB 0.424 19.429 19.000 0.008 0.000 1.146 122 A HN 0.832 nan 8.150 nan 0.000 0.518 123 L N 2.866 124.090 121.223 0.001 0.000 2.262 123 L HA 0.547 4.887 4.340 0.000 0.000 0.288 123 L C 0.372 177.233 176.870 -0.014 0.000 1.035 123 L CA -0.132 54.703 54.840 -0.008 0.000 0.820 123 L CB 1.103 43.150 42.059 -0.020 0.000 1.204 123 L HN 0.772 nan 8.230 nan 0.000 0.424 124 T N 0.449 114.992 114.554 -0.019 0.000 2.868 124 T HA 0.238 4.588 4.350 0.000 0.000 0.306 124 T C 0.140 174.815 174.700 -0.042 0.000 1.224 124 T CA -0.458 61.627 62.100 -0.025 0.000 1.012 124 T CB 1.910 70.764 68.868 -0.023 0.000 1.221 124 T HN 0.498 nan 8.240 nan 0.000 0.499 125 N N 1.529 120.205 118.700 -0.039 0.000 2.270 125 N HA 0.183 4.923 4.740 0.000 0.000 0.198 125 N C -0.832 174.641 175.510 -0.061 0.000 1.117 125 N CA -0.000 53.018 53.050 -0.053 0.000 0.845 125 N CB 0.364 38.834 38.487 -0.029 0.000 0.980 125 N HN 0.532 nan 8.380 nan 0.000 0.486 126 D N -0.449 119.919 120.400 -0.052 0.000 2.358 126 D HA 0.311 4.951 4.640 0.000 0.000 0.253 126 D C 0.145 176.416 176.300 -0.047 0.000 1.288 126 D CA -0.423 53.548 54.000 -0.049 0.000 0.950 126 D CB 1.068 41.848 40.800 -0.033 0.000 1.197 126 D HN 0.073 nan 8.370 nan 0.000 0.550 127 A N 2.515 125.299 122.820 -0.060 0.000 2.209 127 A HA 0.228 4.548 4.320 0.000 0.000 0.212 127 A C 1.610 179.173 177.584 -0.035 0.000 1.158 127 A CA 1.165 53.172 52.037 -0.049 0.000 0.742 127 A CB 0.072 19.037 19.000 -0.058 0.000 0.790 127 A HN 0.493 nan 8.150 nan 0.000 0.472 128 A N 0.183 122.983 122.820 -0.033 0.000 2.387 128 A HA 0.430 4.750 4.320 0.000 0.000 0.234 128 A C 1.212 178.783 177.584 -0.023 0.000 1.253 128 A CA 0.504 52.525 52.037 -0.026 0.000 0.894 128 A CB -0.556 18.428 19.000 -0.025 0.000 0.963 128 A HN 0.610 nan 8.150 nan 0.000 0.508 129 S N -0.370 115.316 115.700 -0.023 0.000 2.614 129 S HA 0.332 4.802 4.470 0.000 0.000 0.265 129 S C -1.684 172.906 174.600 -0.016 0.000 1.303 129 S CA -0.785 57.404 58.200 -0.019 0.000 1.000 129 S CB 0.475 63.664 63.200 -0.018 0.000 0.935 129 S HN 0.055 nan 8.310 nan 0.000 0.551 130 P HA -0.092 nan 4.420 nan 0.000 0.216 130 P C 1.595 178.888 177.300 -0.012 0.000 1.150 130 P CA 0.477 63.570 63.100 -0.012 0.000 0.837 130 P CB -0.050 31.644 31.700 -0.010 0.000 0.786 131 L N -0.126 121.091 121.223 -0.010 0.000 2.017 131 L HA -0.111 4.229 4.340 0.000 0.000 0.208 131 L C 2.275 179.138 176.870 -0.011 0.000 1.073 131 L CA 2.106 56.941 54.840 -0.008 0.000 0.745 131 L CB -1.581 40.474 42.059 -0.006 0.000 0.894 131 L HN -0.106 nan 8.230 nan 0.000 0.432 132 A N -0.426 122.385 122.820 -0.014 0.000 1.917 132 A HA -0.182 4.138 4.320 0.000 0.000 0.219 132 A C 2.344 179.915 177.584 -0.022 0.000 1.182 132 A CA 1.803 53.830 52.037 -0.017 0.000 0.633 132 A CB -1.705 17.283 19.000 -0.020 0.000 0.819 132 A HN 0.556 nan 8.150 nan 0.000 0.448 133 G N -0.695 108.093 108.800 -0.021 0.000 2.448 133 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 133 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 133 G C 1.237 176.122 174.900 -0.024 0.000 1.127 133 G CA 1.559 46.645 45.100 -0.023 0.000 0.766 133 G HN 1.215 nan 8.290 nan 0.000 0.552 134 V N -2.230 117.672 119.914 -0.020 0.000 3.376 134 V HA 0.481 4.601 4.120 0.000 0.000 0.313 134 V C 0.339 176.420 176.094 -0.021 0.000 1.393 134 V CA -0.413 61.877 62.300 -0.018 0.000 1.125 134 V CB 0.126 31.943 31.823 -0.010 0.000 1.037 134 V HN 0.036 nan 8.190 nan 0.000 0.440 135 S N 0.693 116.376 115.700 -0.027 0.000 2.509 135 S HA 0.794 5.264 4.470 0.000 0.000 0.297 135 S C 1.293 175.848 174.600 -0.074 0.000 1.118 135 S CA 0.113 58.296 58.200 -0.029 0.000 1.074 135 S CB 1.819 65.014 63.200 -0.009 0.000 1.038 135 S HN 0.608 nan 8.310 nan 0.000 0.498 136 A N 2.097 124.857 122.820 -0.100 0.000 1.930 136 A HA -0.009 4.311 4.320 0.000 0.000 0.217 136 A C 0.595 177.867 177.584 -0.519 0.000 1.175 136 A CA 1.188 53.068 52.037 -0.261 0.000 0.627 136 A CB -0.265 18.613 19.000 -0.203 0.000 0.815 136 A HN 0.827 nan 8.150 nan 0.000 0.443 137 H N -1.695 117.360 119.070 -0.024 0.000 2.806 137 H HA 0.437 4.993 4.556 0.000 0.000 0.367 137 H C -1.291 174.025 175.328 -0.020 0.000 1.136 137 H CA -0.377 55.656 56.048 -0.025 0.000 1.178 137 H CB 1.624 31.366 29.762 -0.035 0.000 1.718 137 H HN 0.058 nan 8.280 nan 0.000 0.540 138 T N 3.666 118.277 114.554 0.096 0.000 2.812 138 T HA 0.436 4.786 4.350 0.000 0.000 0.282 138 T C 0.521 175.251 174.700 0.051 0.000 0.990 138 T CA -0.567 61.562 62.100 0.048 0.000 0.960 138 T CB 0.826 69.701 68.868 0.013 0.000 0.948 138 T HN 0.341 nan 8.240 nan 0.000 0.438 139 I N 3.181 123.773 120.570 0.036 0.000 2.371 139 I HA 0.219 4.389 4.170 0.000 0.000 0.282 139 I C 0.045 176.174 176.117 0.021 0.000 1.031 139 I CA -0.808 60.515 61.300 0.039 0.000 1.180 139 I CB 1.060 39.078 38.000 0.031 0.000 1.336 139 I HN 0.523 nan 8.210 nan 0.000 0.467 140 D N 6.525 126.929 120.400 0.007 0.000 2.425 140 D HA 0.048 4.688 4.640 0.000 0.000 0.247 140 D C 1.079 177.377 176.300 -0.003 0.000 1.147 140 D CA 0.035 53.972 54.000 -0.104 0.000 0.879 140 D CB 1.244 41.864 40.800 -0.300 0.000 1.179 140 D HN 0.601 nan 8.370 nan 0.000 0.456 141 I N 0.685 121.238 120.570 -0.028 0.000 3.419 141 I HA 0.031 4.201 4.170 0.000 0.000 0.286 141 I C 0.234 176.442 176.117 0.152 0.000 1.268 141 I CA 0.042 61.382 61.300 0.066 0.000 1.414 141 I CB -0.200 37.807 38.000 0.013 0.000 1.074 141 I HN 0.420 nan 8.210 nan 0.000 0.457 142 H N 0.302 119.379 119.070 0.011 0.000 2.791 142 H HA -0.185 4.371 4.556 0.000 0.000 0.302 142 H C 1.557 176.896 175.328 0.018 0.000 1.198 142 H CA 0.578 56.637 56.048 0.019 0.000 1.145 142 H CB -1.225 28.562 29.762 0.041 0.000 1.385 142 H HN 0.711 nan 8.280 nan 0.000 0.409 143 A N 0.463 123.322 122.820 0.066 0.000 2.016 143 A HA 0.327 4.647 4.320 0.000 0.000 0.217 143 A C 1.840 179.448 177.584 0.040 0.000 1.162 143 A CA 1.665 53.735 52.037 0.054 0.000 0.662 143 A CB 0.004 19.024 19.000 0.033 0.000 0.812 143 A HN 1.297 nan 8.150 nan 0.000 0.450 144 G N -0.920 107.893 108.800 0.022 0.000 2.796 144 G HA2 -0.102 3.858 3.960 0.000 0.000 0.226 144 G HA3 -0.102 3.858 3.960 0.000 0.000 0.226 144 G C -2.777 172.125 174.900 0.003 0.000 1.381 144 G CA -0.372 44.735 45.100 0.011 0.000 0.867 144 G HN 0.421 nan 8.290 nan 0.000 0.552 145 P HA 0.265 nan 4.420 nan 0.000 0.268 145 P C -0.091 177.207 177.300 -0.002 0.000 1.205 145 P CA 0.194 63.292 63.100 -0.004 0.000 0.771 145 P CB 0.499 32.195 31.700 -0.006 0.000 0.858 146 E N 1.633 121.830 120.200 -0.004 0.000 2.299 146 E HA 0.074 4.424 4.350 0.000 0.000 0.272 146 E C 0.759 177.351 176.600 -0.012 0.000 1.043 146 E CA -0.127 56.269 56.400 -0.007 0.000 0.895 146 E CB 0.289 29.986 29.700 -0.006 0.000 1.011 146 E HN 0.417 nan 8.360 nan 0.000 0.432 147 L N 1.800 123.013 121.223 -0.017 0.000 2.513 147 L HA 0.130 4.471 4.340 0.000 0.000 0.222 147 L C 1.028 177.883 176.870 -0.026 0.000 1.096 147 L CA 0.114 54.942 54.840 -0.019 0.000 0.857 147 L CB 0.345 42.393 42.059 -0.018 0.000 1.026 147 L HN 0.266 nan 8.230 nan 0.000 0.469 148 S N -1.156 114.523 115.700 -0.035 0.000 2.595 148 S HA 0.290 4.760 4.470 0.000 0.000 0.281 148 S C 0.846 175.422 174.600 -0.040 0.000 1.117 148 S CA -0.503 57.673 58.200 -0.041 0.000 0.873 148 S CB 1.994 65.159 63.200 -0.058 0.000 1.108 148 S HN 0.001 nan 8.310 nan 0.000 0.477 149 V N 2.049 121.942 119.914 -0.034 0.000 2.688 149 V HA 0.045 4.165 4.120 0.000 0.000 0.256 149 V C 2.248 178.322 176.094 -0.032 0.000 1.084 149 V CA 2.160 64.445 62.300 -0.025 0.000 1.103 149 V CB -1.723 30.089 31.823 -0.019 0.000 0.688 149 V HN 0.906 nan 8.190 nan 0.000 0.480 150 A N 0.804 123.586 122.820 -0.064 0.000 2.019 150 A HA 0.283 4.603 4.320 0.000 0.000 0.219 150 A C 2.027 179.525 177.584 -0.144 0.000 1.164 150 A CA 1.710 53.678 52.037 -0.116 0.000 0.644 150 A CB -1.066 17.817 19.000 -0.196 0.000 0.805 150 A HN 2.108 nan 8.150 nan 0.000 0.449 151 A N -1.080 121.681 122.820 -0.097 0.000 2.596 151 A HA -0.212 4.108 4.320 0.000 0.000 0.300 151 A C 1.542 179.089 177.584 -0.062 0.000 1.495 151 A CA 1.778 53.786 52.037 -0.047 0.000 0.769 151 A CB -2.570 16.436 19.000 0.011 0.000 1.047 151 A HN 1.522 nan 8.150 nan 0.000 0.436 152 T N -2.132 112.299 114.554 -0.205 0.000 2.777 152 T HA -0.141 4.209 4.350 0.000 0.000 0.266 152 T C 1.605 176.340 174.700 0.059 0.000 1.040 152 T CA 1.606 63.534 62.100 -0.287 0.000 1.141 152 T CB -0.244 68.282 68.868 -0.569 0.000 0.868 152 T HN 0.720 nan 8.240 nan 0.000 0.444 153 K N 0.705 121.131 120.400 0.044 0.000 2.097 153 K HA -0.020 4.300 4.320 0.000 0.000 0.205 153 K C 2.643 179.300 176.600 0.096 0.000 1.050 153 K CA 1.563 57.900 56.287 0.084 0.000 0.938 153 K CB -0.507 32.023 32.500 0.051 0.000 0.718 153 K HN 0.334 nan 8.250 nan 0.000 0.442 154 T N 1.352 115.958 114.554 0.086 0.000 2.684 154 T HA -0.175 4.175 4.350 0.000 0.000 0.267 154 T C 1.469 176.233 174.700 0.107 0.000 1.036 154 T CA 1.348 63.497 62.100 0.081 0.000 1.148 154 T CB -0.353 68.558 68.868 0.072 0.000 0.863 154 T HN 0.190 nan 8.240 nan 0.000 0.436 155 F N 1.723 121.725 119.950 0.086 0.000 2.075 155 F HA -0.136 4.391 4.527 0.000 0.000 0.297 155 F C 2.286 178.159 175.800 0.122 0.000 1.113 155 F CA 0.990 59.070 58.000 0.134 0.000 1.218 155 F CB -0.634 38.514 39.000 0.245 0.000 0.984 155 F HN -0.097 nan 8.300 nan 0.000 0.472 156 V N 0.361 120.409 119.914 0.223 0.000 2.295 156 V HA -0.328 3.792 4.120 0.000 0.000 0.246 156 V C 2.620 178.692 176.094 -0.036 0.000 1.049 156 V CA 2.469 64.844 62.300 0.124 0.000 1.024 156 V CB -1.412 30.560 31.823 0.249 0.000 0.648 156 V HN 0.639 nan 8.190 nan 0.000 0.447 157 T N -2.716 111.837 114.554 -0.003 0.000 2.821 157 T HA -0.156 4.194 4.350 0.000 0.000 0.267 157 T C 1.979 176.634 174.700 -0.075 0.000 1.046 157 T CA 1.614 63.703 62.100 -0.018 0.000 1.139 157 T CB -0.451 68.436 68.868 0.031 0.000 0.871 157 T HN 0.381 nan 8.240 nan 0.000 0.454 158 S N 2.054 117.684 115.700 -0.115 0.000 2.359 158 S HA 0.014 4.484 4.470 0.000 0.000 0.224 158 S C 2.619 177.078 174.600 -0.235 0.000 1.035 158 S CA 1.196 59.305 58.200 -0.152 0.000 1.018 158 S CB -0.889 62.218 63.200 -0.155 0.000 0.876 158 S HN 0.792 nan 8.310 nan 0.000 0.448 159 A N 0.934 123.523 122.820 -0.385 0.000 1.898 159 A HA -0.003 4.318 4.320 0.000 0.000 0.216 159 A C 2.349 179.717 177.584 -0.359 0.000 1.181 159 A CA 1.311 53.046 52.037 -0.503 0.000 0.620 159 A CB -0.840 17.694 19.000 -0.777 0.000 0.819 159 A HN 0.334 nan 8.150 nan 0.000 0.442 160 V N 0.012 119.785 119.914 -0.235 0.000 2.295 160 V HA -0.269 3.851 4.120 0.000 0.000 0.246 160 V C 3.079 179.107 176.094 -0.110 0.000 1.049 160 V CA 1.948 64.161 62.300 -0.145 0.000 1.024 160 V CB -1.276 30.503 31.823 -0.074 0.000 0.648 160 V HN 0.618 nan 8.190 nan 0.000 0.447 161 A N 0.538 123.306 122.820 -0.087 0.000 1.892 161 A HA -0.179 4.142 4.320 0.000 0.000 0.218 161 A C 2.434 179.984 177.584 -0.056 0.000 1.188 161 A CA 2.262 54.270 52.037 -0.048 0.000 0.631 161 A CB -1.361 17.626 19.000 -0.022 0.000 0.822 161 A HN 0.544 nan 8.150 nan 0.000 0.447 162 G N -0.437 108.309 108.800 -0.091 0.000 2.418 162 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 162 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 162 G C 0.939 175.799 174.900 -0.067 0.000 1.158 162 G CA 0.688 45.746 45.100 -0.071 0.000 0.771 162 G HN 0.442 nan 8.290 nan 0.000 0.545 166 L N 0.713 122.007 121.223 0.117 0.000 2.093 166 L HA -0.031 4.310 4.340 0.000 0.000 0.208 166 L C 2.561 179.454 176.870 0.038 0.000 1.085 166 L CA 1.518 56.410 54.840 0.087 0.000 0.755 166 L CB -0.730 41.315 42.059 -0.022 0.000 0.904 166 L HN 0.465 nan 8.230 nan 0.000 0.435 167 A N -0.145 122.679 122.820 0.006 0.000 1.898 167 A HA -0.217 4.103 4.320 0.000 0.000 0.216 167 A C 1.931 179.534 177.584 0.031 0.000 1.181 167 A CA 1.936 53.961 52.037 -0.019 0.000 0.620 167 A CB -0.470 18.496 19.000 -0.057 0.000 0.819 167 A HN 0.312 nan 8.150 nan 0.000 0.442 168 D N -1.565 118.872 120.400 0.061 0.000 2.144 168 D HA -0.141 4.499 4.640 0.000 0.000 0.200 168 D C 1.576 177.969 176.300 0.154 0.000 0.978 168 D CA 0.887 54.932 54.000 0.074 0.000 0.833 168 D CB -0.347 40.480 40.800 0.046 0.000 0.961 168 D HN 0.662 nan 8.370 nan 0.000 0.470 169 W N 2.112 123.389 121.300 -0.037 0.000 2.335 169 W HA -0.069 4.591 4.660 0.000 0.000 0.311 169 W C 2.025 178.532 176.519 -0.021 0.000 1.213 169 W CA 1.907 59.234 57.345 -0.031 0.000 1.274 169 W CB -0.834 28.607 29.460 -0.033 0.000 1.148 169 W HN -0.037 nan 8.180 nan 0.000 0.498 170 A N -0.009 122.885 122.820 0.123 0.000 2.167 170 A HA -0.054 4.266 4.320 0.000 0.000 0.214 170 A C 0.866 178.472 177.584 0.037 0.000 1.151 170 A CA 1.094 53.130 52.037 -0.003 0.000 0.735 170 A CB -0.671 18.277 19.000 -0.086 0.000 0.802 170 A HN 0.436 nan 8.150 nan 0.000 0.467 171 E N 0.246 120.482 120.200 0.061 0.000 2.297 171 E HA -0.190 4.160 4.350 0.000 0.000 0.228 171 E C -0.692 175.920 176.600 0.021 0.000 1.213 171 E CA 0.634 57.059 56.400 0.041 0.000 0.712 171 E CB -1.288 28.439 29.700 0.045 0.000 1.202 171 E HN 0.639 nan 8.360 nan 0.000 0.376 172 D N 0.701 121.106 120.400 0.008 0.000 2.411 172 D HA 0.043 4.684 4.640 0.000 0.000 0.225 172 D C 0.583 176.883 176.300 -0.000 0.000 1.156 172 D CA -0.268 53.734 54.000 0.003 0.000 0.874 172 D CB 0.672 41.463 40.800 -0.016 0.000 1.034 172 D HN 0.030 nan 8.370 nan 0.000 0.502 173 D N 2.622 123.031 120.400 0.015 0.000 2.178 173 D HA -0.092 4.548 4.640 0.000 0.000 0.202 173 D C 1.900 178.214 176.300 0.023 0.000 0.974 173 D CA 0.675 54.684 54.000 0.014 0.000 0.841 173 D CB 0.120 40.931 40.800 0.018 0.000 0.953 173 D HN 0.621 nan 8.370 nan 0.000 0.478 174 G N 1.226 110.056 108.800 0.051 0.000 2.421 174 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 174 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 174 G C 1.605 176.556 174.900 0.085 0.000 1.171 174 G CA 0.401 45.561 45.100 0.100 0.000 0.775 174 G HN 0.214 nan 8.290 nan 0.000 0.543 175 L N 0.668 121.867 121.223 -0.040 0.000 2.046 175 L HA 0.097 4.437 4.340 0.000 0.000 0.208 175 L C 2.861 179.649 176.870 -0.137 0.000 1.077 175 L CA 1.617 56.268 54.840 -0.315 0.000 0.747 175 L CB -0.628 41.118 42.059 -0.521 0.000 0.896 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 R N -0.618 119.839 120.500 -0.072 0.000 2.096 176 R HA -0.107 4.233 4.340 0.000 0.000 0.235 176 R C 2.270 178.557 176.300 -0.022 0.000 1.127 176 R CA 1.281 57.356 56.100 -0.042 0.000 0.968 176 R CB -0.637 29.649 30.300 -0.024 0.000 0.861 176 R HN 0.526 nan 8.270 nan 0.000 0.440 177 A N 1.153 123.971 122.820 -0.004 0.000 1.877 177 A HA -0.114 4.206 4.320 0.000 0.000 0.216 177 A C 2.368 179.963 177.584 0.019 0.000 1.186 177 A CA 1.681 53.725 52.037 0.012 0.000 0.620 177 A CB -0.719 18.297 19.000 0.026 0.000 0.822 177 A HN 0.395 nan 8.150 nan 0.000 0.443 178 A N -0.322 122.515 122.820 0.029 0.000 1.902 178 A HA -0.028 4.292 4.320 0.000 0.000 0.217 178 A C 2.177 179.776 177.584 0.024 0.000 1.181 178 A CA 1.475 53.540 52.037 0.048 0.000 0.623 178 A CB -0.615 18.444 19.000 0.099 0.000 0.818 178 A HN 0.469 nan 8.150 nan 0.000 0.443 179 L N -0.640 120.578 121.223 -0.008 0.000 2.012 179 L HA -0.153 4.187 4.340 0.000 0.000 0.210 179 L C 2.844 179.709 176.870 -0.008 0.000 1.073 179 L CA 1.214 56.045 54.840 -0.015 0.000 0.748 179 L CB -0.836 41.199 42.059 -0.040 0.000 0.891 179 L HN 0.486 nan 8.230 nan 0.000 0.431 180 G N -0.345 108.450 108.800 -0.009 0.000 2.450 180 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 180 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 180 G C 1.308 176.208 174.900 -0.000 0.000 1.130 180 G CA 0.750 45.844 45.100 -0.010 0.000 0.760 180 G HN 0.342 nan 8.290 nan 0.000 0.557 181 N N 0.026 118.733 118.700 0.012 0.000 2.398 181 N HA 0.143 4.883 4.740 0.000 0.000 0.188 181 N C 2.044 177.570 175.510 0.028 0.000 1.122 181 N CA -0.056 53.007 53.050 0.020 0.000 0.866 181 N CB 0.185 38.689 38.487 0.028 0.000 0.970 181 N HN 0.272 nan 8.380 nan 0.000 0.462 182 L N 1.104 122.344 121.223 0.028 0.000 2.079 182 L HA -0.123 4.218 4.340 0.000 0.000 0.210 182 L C -0.592 176.302 176.870 0.040 0.000 1.081 182 L CA 1.509 56.373 54.840 0.040 0.000 0.752 182 L CB -1.313 40.769 42.059 0.038 0.000 0.896 182 L HN 0.063 nan 8.230 nan 0.000 0.433 183 P HA -0.187 nan 4.420 nan 0.000 0.216 183 P C 1.145 178.465 177.300 0.032 0.000 1.153 183 P CA 1.304 64.422 63.100 0.030 0.000 0.858 183 P CB 0.117 31.828 31.700 0.018 0.000 0.789 184 E N -1.430 118.787 120.200 0.028 0.000 2.072 184 E HA -0.086 4.264 4.350 0.000 0.000 0.190 184 E C 2.050 178.671 176.600 0.035 0.000 0.982 184 E CA 1.359 57.776 56.400 0.028 0.000 0.803 184 E CB -1.512 28.201 29.700 0.023 0.000 0.755 184 E HN 0.177 nan 8.360 nan 0.000 0.453 185 T N 1.126 115.706 114.554 0.043 0.000 2.684 185 T HA -0.108 4.242 4.350 0.000 0.000 0.267 185 T C 1.848 176.583 174.700 0.059 0.000 1.036 185 T CA 1.036 63.168 62.100 0.054 0.000 1.148 185 T CB -0.268 68.639 68.868 0.066 0.000 0.863 185 T HN 0.068 nan 8.240 nan 0.000 0.436 186 L N 0.659 121.919 121.223 0.063 0.000 2.156 186 L HA 0.013 4.353 4.340 0.000 0.000 0.208 186 L C 3.081 179.983 176.870 0.054 0.000 1.095 186 L CA 0.900 55.782 54.840 0.070 0.000 0.770 186 L CB -0.754 41.355 42.059 0.085 0.000 0.914 186 L HN 0.233 nan 8.230 nan 0.000 0.439 187 A N 0.540 123.386 122.820 0.043 0.000 1.883 187 A HA -0.225 4.095 4.320 0.000 0.000 0.217 187 A C 2.570 180.168 177.584 0.023 0.000 1.186 187 A CA 1.978 54.034 52.037 0.031 0.000 0.624 187 A CB -0.718 18.297 19.000 0.026 0.000 0.822 187 A HN 0.397 nan 8.150 nan 0.000 0.444 188 A N -0.255 122.580 122.820 0.025 0.000 1.902 188 A HA 0.159 4.479 4.320 0.000 0.000 0.217 188 A C 2.519 180.111 177.584 0.013 0.000 1.181 188 A CA 2.151 54.200 52.037 0.019 0.000 0.623 188 A CB -1.069 17.946 19.000 0.025 0.000 0.818 188 A HN 1.140 nan 8.150 nan 0.000 0.443 189 A N 0.331 123.166 122.820 0.026 0.000 1.940 189 A HA -0.105 4.215 4.320 0.000 0.000 0.219 189 A C 2.424 179.985 177.584 -0.038 0.000 1.176 189 A CA 2.285 54.330 52.037 0.013 0.000 0.631 189 A CB -0.923 18.107 19.000 0.050 0.000 0.814 189 A HN 1.080 nan 8.150 nan 0.000 0.446 190 S N -0.731 114.962 115.700 -0.012 0.000 2.515 190 S HA -0.023 4.447 4.470 0.000 0.000 0.231 190 S C 1.561 176.133 174.600 -0.048 0.000 0.987 190 S CA 0.718 58.903 58.200 -0.024 0.000 0.936 190 S CB -0.305 62.904 63.200 0.016 0.000 0.766 190 S HN 0.606 nan 8.310 nan 0.000 0.528 191 R N 0.121 120.595 120.500 -0.043 0.000 2.317 191 R HA 0.419 4.760 4.340 0.000 0.000 0.208 191 R C -0.290 175.972 176.300 -0.064 0.000 0.914 191 R CA 0.098 56.174 56.100 -0.040 0.000 1.060 191 R CB -0.006 30.283 30.300 -0.017 0.000 1.015 191 R HN 0.449 nan 8.270 nan 0.000 0.498 192 I N 1.472 121.969 120.570 -0.122 0.000 2.359 192 I HA 0.078 4.248 4.170 0.000 0.000 0.294 192 I C -0.065 175.851 176.117 -0.336 0.000 0.987 192 I CA -0.335 60.851 61.300 -0.190 0.000 1.225 192 I CB 1.660 39.533 38.000 -0.212 0.000 1.366 192 I HN 0.069 nan 8.210 nan 0.000 0.466 193 D N 4.213 124.462 120.400 -0.252 0.000 2.582 193 D HA 0.002 4.642 4.640 0.000 0.000 0.246 193 D C -0.579 175.690 176.300 -0.052 0.000 1.334 193 D CA -0.381 53.477 54.000 -0.236 0.000 0.805 193 D CB 0.169 40.904 40.800 -0.108 0.000 1.087 193 D HN 0.403 nan 8.370 nan 0.000 0.499 194 W N 1.332 122.610 121.300 -0.036 0.000 6.544 194 W HA -0.146 4.514 4.660 0.000 0.000 0.423 194 W C -1.572 174.889 176.519 -0.098 0.000 1.688 194 W CA -0.046 57.248 57.345 -0.084 0.000 1.082 194 W CB -1.909 27.462 29.460 -0.148 0.000 2.917 194 W HN 0.202 nan 8.180 nan 0.000 1.481 195 P HA -0.192 nan 4.420 nan 0.000 0.216 195 P C 1.059 178.395 177.300 0.061 0.000 1.150 195 P CA 1.638 64.792 63.100 0.090 0.000 0.837 195 P CB 0.454 32.203 31.700 0.082 0.000 0.786 199 V N 1.953 121.930 119.914 0.106 0.000 2.287 199 V HA -0.256 3.864 4.120 0.000 0.000 0.248 199 V C 2.519 178.689 176.094 0.127 0.000 1.053 199 V CA 2.567 64.941 62.300 0.124 0.000 1.027 199 V CB -0.645 31.242 31.823 0.107 0.000 0.646 199 V HN 0.496 nan 8.190 nan 0.000 0.447 200 A N -0.033 122.849 122.820 0.103 0.000 1.883 200 A HA -0.208 4.112 4.320 0.000 0.000 0.217 200 A C 2.172 179.815 177.584 0.099 0.000 1.186 200 A CA 2.211 54.322 52.037 0.125 0.000 0.624 200 A CB -0.605 18.511 19.000 0.194 0.000 0.822 200 A HN 0.530 nan 8.150 nan 0.000 0.444 201 I N -0.375 120.204 120.570 0.015 0.000 2.315 201 I HA -0.168 4.002 4.170 0.000 0.000 0.248 201 I C 2.693 178.930 176.117 0.200 0.000 1.117 201 I CA 0.949 62.232 61.300 -0.029 0.000 1.404 201 I CB -0.708 37.028 38.000 -0.440 0.000 1.071 201 I HN 0.399 nan 8.210 nan 0.000 0.419 202 G N 0.810 109.817 108.800 0.345 0.000 2.440 202 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 202 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 202 G C 1.855 176.890 174.900 0.225 0.000 1.154 202 G CA 0.925 46.249 45.100 0.372 0.000 0.767 202 G HN 0.497 nan 8.290 nan 0.000 0.552 203 A N -0.526 122.399 122.820 0.176 0.000 1.930 203 A HA 0.165 4.485 4.320 0.000 0.000 0.217 203 A C 1.538 179.217 177.584 0.159 0.000 1.175 203 A CA 0.828 52.948 52.037 0.139 0.000 0.627 203 A CB 0.106 19.172 19.000 0.110 0.000 0.815 203 A HN 0.188 nan 8.150 nan 0.000 0.443 204 R N -0.384 120.238 120.500 0.202 0.000 2.607 204 R HA 0.241 4.581 4.340 0.000 0.000 0.278 204 R C -3.118 173.394 176.300 0.353 0.000 1.637 204 R CA -1.696 54.585 56.100 0.303 0.000 1.325 204 R CB 0.939 31.393 30.300 0.255 0.000 1.211 204 R HN 0.205 nan 8.270 nan 0.000 0.565 205 P HA 0.151 nan 4.420 nan 0.000 0.226 205 P C -0.782 176.515 177.300 -0.004 0.000 1.783 205 P CA 0.112 63.330 63.100 0.197 0.000 0.980 205 P CB 0.340 32.194 31.700 0.256 0.000 1.967 206 S N 0.901 116.427 115.700 -0.289 0.000 2.607 206 S HA 0.663 5.133 4.470 0.000 0.000 0.273 206 S C -1.341 172.896 174.600 -0.605 0.000 1.148 206 S CA -0.593 57.225 58.200 -0.636 0.000 0.833 206 S CB 1.588 63.869 63.200 -1.532 0.000 1.130 206 S HN 0.205 nan 8.310 nan 0.000 0.470 207 L N 1.527 122.328 121.223 -0.702 0.000 2.431 207 L HA 0.764 5.104 4.340 0.000 0.000 0.266 207 L C -2.155 174.373 176.870 -0.570 0.000 0.978 207 L CA -0.352 54.099 54.840 -0.648 0.000 0.822 207 L CB 1.171 42.652 42.059 -0.965 0.000 1.310 207 L HN 0.587 nan 8.230 nan 0.000 0.409 208 F N 1.944 121.848 119.950 -0.076 0.000 2.436 208 F HA 0.709 5.236 4.527 0.000 0.000 0.340 208 F C 0.512 176.304 175.800 -0.014 0.000 1.113 208 F CA -0.513 57.496 58.000 0.016 0.000 1.022 208 F CB 2.084 41.134 39.000 0.083 0.000 1.128 208 F HN 0.542 nan 8.300 nan 0.000 0.466 209 T N 2.150 116.834 114.554 0.216 0.000 2.888 209 T HA 0.890 5.240 4.350 0.000 0.000 0.284 209 T C -0.753 174.056 174.700 0.181 0.000 1.017 209 T CA -0.812 61.374 62.100 0.143 0.000 1.022 209 T CB 1.471 70.400 68.868 0.103 0.000 1.013 209 T HN 0.452 nan 8.240 nan 0.000 0.465 210 L N 1.141 122.455 121.223 0.152 0.000 2.354 210 L HA 0.906 5.246 4.340 0.000 0.000 0.264 210 L C 0.409 177.350 176.870 0.118 0.000 1.008 210 L CA -1.033 53.875 54.840 0.113 0.000 0.819 210 L CB 2.399 44.484 42.059 0.043 0.000 1.339 210 L HN 1.050 nan 8.230 nan 0.000 0.420 211 G N 0.640 109.465 108.800 0.042 0.000 2.695 211 G HA2 0.757 4.718 3.960 0.000 0.000 0.290 211 G HA3 0.757 4.718 3.960 0.000 0.000 0.290 211 G C -2.130 172.740 174.900 -0.051 0.000 1.410 211 G CA -0.557 44.535 45.100 -0.014 0.000 0.844 211 G HN 0.409 nan 8.290 nan 0.000 0.478 212 R N -0.448 119.991 120.500 -0.101 0.000 2.510 212 R HA 0.636 4.976 4.340 0.000 0.000 0.287 212 R C 0.596 176.774 176.300 -0.204 0.000 1.084 212 R CA 0.901 56.937 56.100 -0.106 0.000 0.934 212 R CB 0.978 31.238 30.300 -0.066 0.000 1.201 212 R HN 2.223 nan 8.270 nan 0.000 0.431 213 G N 1.645 110.280 108.800 -0.275 0.000 2.528 213 G HA2 -0.384 3.576 3.960 0.000 0.000 0.262 213 G HA3 -0.384 3.576 3.960 0.000 0.000 0.262 213 G C 0.739 174.972 174.900 -1.113 0.000 1.200 213 G CA 0.297 45.059 45.100 -0.563 0.000 0.951 213 G HN 0.587 nan 8.290 nan 0.000 0.566 214 T N 0.837 114.841 114.554 -0.916 0.000 2.737 214 T HA -0.114 4.237 4.350 0.000 0.000 0.269 214 T C 2.630 176.965 174.700 -0.609 0.000 1.040 214 T CA 2.421 64.060 62.100 -0.769 0.000 1.142 214 T CB -0.480 68.175 68.868 -0.355 0.000 0.861 214 T HN 0.654 nan 8.240 nan 0.000 0.456 215 S N 1.113 116.548 115.700 -0.442 0.000 2.469 215 S HA 0.005 4.475 4.470 0.000 0.000 0.238 215 S C 1.808 176.211 174.600 -0.327 0.000 0.998 215 S CA 0.271 58.269 58.200 -0.338 0.000 0.957 215 S CB -0.419 62.681 63.200 -0.168 0.000 0.764 215 S HN 0.248 nan 8.310 nan 0.000 0.514 216 L N 1.949 122.981 121.223 -0.318 0.000 2.131 216 L HA -0.014 4.326 4.340 0.000 0.000 0.210 216 L C 2.273 179.015 176.870 -0.213 0.000 1.092 216 L CA 1.509 56.219 54.840 -0.217 0.000 0.759 216 L CB -1.022 40.955 42.059 -0.136 0.000 0.903 216 L HN 0.255 nan 8.230 nan 0.000 0.435 217 A N -0.776 121.922 122.820 -0.203 0.000 1.877 217 A HA -0.174 4.146 4.320 0.000 0.000 0.216 217 A C 2.291 179.761 177.584 -0.190 0.000 1.186 217 A CA 2.373 54.367 52.037 -0.072 0.000 0.620 217 A CB -1.254 17.783 19.000 0.062 0.000 0.822 217 A HN 0.462 nan 8.150 nan 0.000 0.443 218 V N -2.700 116.999 119.914 -0.358 0.000 2.548 218 V HA -0.118 4.002 4.120 0.000 0.000 0.249 218 V C 2.303 177.807 176.094 -0.983 0.000 1.055 218 V CA 2.423 64.363 62.300 -0.599 0.000 1.065 218 V CB -1.085 30.379 31.823 -0.599 0.000 0.681 218 V HN 0.460 nan 8.190 nan 0.000 0.462 219 S N 1.489 116.672 115.700 -0.861 0.000 2.370 219 S HA -0.245 4.225 4.470 0.000 0.000 0.226 219 S C 1.933 176.235 174.600 -0.498 0.000 1.033 219 S CA 2.261 60.072 58.200 -0.649 0.000 1.011 219 S CB -0.702 62.366 63.200 -0.221 0.000 0.852 219 S HN 0.751 nan 8.310 nan 0.000 0.457 220 N N 1.264 119.677 118.700 -0.479 0.000 2.106 220 N HA -0.088 4.652 4.740 0.000 0.000 0.188 220 N C 1.757 176.797 175.510 -0.784 0.000 1.029 220 N CA 1.516 54.215 53.050 -0.585 0.000 0.848 220 N CB -0.764 37.340 38.487 -0.638 0.000 1.007 220 N HN 0.577 nan 8.380 nan 0.000 0.423 221 E N 1.115 120.861 120.200 -0.757 0.000 2.077 221 E HA -0.025 4.325 4.350 0.000 0.000 0.193 221 E C 1.740 178.092 176.600 -0.413 0.000 0.989 221 E CA 1.360 57.435 56.400 -0.542 0.000 0.800 221 E CB -0.396 28.843 29.700 -0.768 0.000 0.746 221 E HN 0.289 nan 8.360 nan 0.000 0.452 222 A N 0.982 123.426 122.820 -0.626 0.000 1.877 222 A HA -0.067 4.253 4.320 0.000 0.000 0.216 222 A C 2.505 179.949 177.584 -0.233 0.000 1.186 222 A CA 2.340 53.930 52.037 -0.745 0.000 0.620 222 A CB -1.210 16.930 19.000 -1.433 0.000 0.822 222 A HN 0.426 nan 8.150 nan 0.000 0.443 223 A N -0.615 122.070 122.820 -0.224 0.000 1.902 223 A HA -0.035 4.286 4.320 0.000 0.000 0.217 223 A C 2.147 179.762 177.584 0.051 0.000 1.181 223 A CA 1.771 53.771 52.037 -0.061 0.000 0.623 223 A CB -0.648 18.276 19.000 -0.127 0.000 0.818 223 A HN 0.713 nan 8.150 nan 0.000 0.443 224 L N -0.315 120.909 121.223 0.002 0.000 1.989 224 L HA -0.155 4.185 4.340 0.000 0.000 0.211 224 L C 2.055 179.011 176.870 0.143 0.000 1.071 224 L CA 2.222 57.115 54.840 0.089 0.000 0.749 224 L CB -0.433 41.708 42.059 0.135 0.000 0.890 224 L HN 0.161 nan 8.230 nan 0.000 0.431 225 K N -1.020 119.492 120.400 0.186 0.000 2.217 225 K HA -0.129 4.191 4.320 0.000 0.000 0.202 225 K C 2.109 178.880 176.600 0.284 0.000 1.051 225 K CA 1.216 57.646 56.287 0.239 0.000 0.952 225 K CB -0.731 31.959 32.500 0.318 0.000 0.736 225 K HN 0.347 nan 8.250 nan 0.000 0.453 226 F N 2.633 122.722 119.950 0.232 0.000 2.102 226 F HA -0.180 4.347 4.527 0.000 0.000 0.298 226 F C 2.008 177.859 175.800 0.084 0.000 1.105 226 F CA 1.606 59.711 58.000 0.175 0.000 1.239 226 F CB 0.042 39.164 39.000 0.205 0.000 0.991 226 F HN -0.100 nan 8.300 nan 0.000 0.474 227 K N -0.180 120.319 120.400 0.165 0.000 2.009 227 K HA -0.258 4.062 4.320 0.000 0.000 0.210 227 K C 2.048 178.641 176.600 -0.011 0.000 1.049 227 K CA 1.876 58.191 56.287 0.046 0.000 0.929 227 K CB -0.402 32.153 32.500 0.093 0.000 0.714 227 K HN 0.208 nan 8.250 nan 0.000 0.440 228 E N 0.524 120.741 120.200 0.029 0.000 2.058 228 E HA -0.173 4.177 4.350 0.000 0.000 0.194 228 E C 1.944 178.528 176.600 -0.027 0.000 0.997 228 E CA 2.357 58.765 56.400 0.013 0.000 0.801 228 E CB -0.189 29.535 29.700 0.039 0.000 0.746 228 E HN 0.418 nan 8.360 nan 0.000 0.450 229 T N -2.689 111.840 114.554 -0.043 0.000 2.896 229 T HA -0.056 4.294 4.350 0.000 0.000 0.263 229 T C 2.164 176.791 174.700 -0.121 0.000 1.050 229 T CA 1.120 63.180 62.100 -0.067 0.000 1.140 229 T CB -0.588 68.254 68.868 -0.044 0.000 0.877 229 T HN 0.241 nan 8.240 nan 0.000 0.457 230 C N 0.691 119.852 119.300 -0.231 0.000 2.865 230 C HA 0.363 4.823 4.460 0.000 0.000 0.280 230 C C 0.754 175.622 174.990 -0.203 0.000 1.255 230 C CA -0.530 58.325 59.018 -0.273 0.000 1.705 230 C CB -0.515 26.897 27.740 -0.547 0.000 2.080 230 C HN 0.552 nan 8.230 nan 0.000 0.591 231 Q N -0.051 119.651 119.800 -0.163 0.000 2.478 231 Q HA -0.160 4.180 4.340 0.000 0.000 0.286 231 Q C -0.687 175.276 176.000 -0.062 0.000 1.299 231 Q CA 0.915 56.671 55.803 -0.078 0.000 0.826 231 Q CB -1.783 26.925 28.738 -0.049 0.000 1.199 231 Q HN 0.663 nan 8.270 nan 0.000 0.451 232 L N -0.426 120.734 121.223 -0.105 0.000 2.354 232 L HA 0.494 4.834 4.340 0.000 0.000 0.264 232 L C 0.396 177.338 176.870 0.121 0.000 1.008 232 L CA -1.285 53.553 54.840 -0.002 0.000 0.819 232 L CB 1.554 43.606 42.059 -0.011 0.000 1.339 232 L HN 0.132 nan 8.230 nan 0.000 0.420 233 H N 1.317 120.401 119.070 0.023 0.000 2.732 233 H HA 0.608 5.164 4.556 0.000 0.000 0.351 233 H C -0.702 174.637 175.328 0.017 0.000 1.090 233 H CA 0.173 56.219 56.048 -0.003 0.000 1.431 233 H CB 1.078 30.776 29.762 -0.107 0.000 1.447 233 H HN 0.673 nan 8.280 nan 0.000 0.582 234 A N 4.323 126.778 122.820 -0.608 0.000 2.549 234 A HA 0.560 4.880 4.320 0.000 0.000 0.297 234 A C -1.222 176.041 177.584 -0.536 0.000 1.061 234 A CA -0.835 50.891 52.037 -0.519 0.000 0.690 234 A CB 1.546 20.466 19.000 -0.133 0.000 1.287 234 A HN 0.805 nan 8.150 nan 0.000 0.402 235 E N 0.343 120.399 120.200 -0.240 0.000 2.292 235 E HA 0.524 4.874 4.350 0.000 0.000 0.272 235 E C -1.191 175.432 176.600 0.038 0.000 0.881 235 E CA -0.620 55.754 56.400 -0.043 0.000 0.754 235 E CB 2.284 32.117 29.700 0.222 0.000 1.201 235 E HN 0.508 nan 8.360 nan 0.000 0.425 236 S N 2.318 117.923 115.700 -0.159 0.000 2.451 236 S HA 0.578 5.048 4.470 0.000 0.000 0.301 236 S C -1.526 172.895 174.600 -0.299 0.000 1.116 236 S CA -0.357 57.770 58.200 -0.121 0.000 1.093 236 S CB 0.312 63.409 63.200 -0.172 0.000 1.017 236 S HN 0.396 nan 8.310 nan 0.000 0.482 237 Y N 1.382 121.679 120.300 -0.006 0.000 2.545 237 Y HA 0.473 5.023 4.550 0.000 0.000 0.348 237 Y C 0.499 176.386 175.900 -0.022 0.000 1.002 237 Y CA -0.852 57.238 58.100 -0.016 0.000 1.039 237 Y CB 1.765 40.199 38.460 -0.043 0.000 1.271 237 Y HN 0.616 nan 8.280 nan 0.000 0.467 238 S N 0.589 116.383 115.700 0.157 0.000 2.549 238 S HA 0.035 4.505 4.470 0.000 0.000 0.283 238 S C 1.210 175.863 174.600 0.088 0.000 1.320 238 S CA 0.126 58.380 58.200 0.091 0.000 1.058 238 S CB 0.384 63.633 63.200 0.083 0.000 0.882 238 S HN 0.834 nan 8.310 nan 0.000 0.498 239 S N 4.432 120.153 115.700 0.036 0.000 2.419 239 S HA -0.103 4.367 4.470 0.000 0.000 0.235 239 S C 1.854 176.460 174.600 0.010 0.000 1.019 239 S CA 0.851 59.051 58.200 0.000 0.000 0.982 239 S CB -0.693 62.494 63.200 -0.021 0.000 0.789 239 S HN 0.961 nan 8.310 nan 0.000 0.490 240 A N 1.012 123.857 122.820 0.042 0.000 2.119 240 A HA 0.097 4.417 4.320 0.000 0.000 0.216 240 A C 2.020 179.697 177.584 0.155 0.000 1.152 240 A CA 0.838 52.921 52.037 0.076 0.000 0.708 240 A CB -0.122 18.913 19.000 0.057 0.000 0.805 240 A HN 0.444 nan 8.150 nan 0.000 0.460 241 E N -1.282 119.002 120.200 0.140 0.000 2.490 241 E HA 0.060 4.410 4.350 0.000 0.000 0.209 241 E C 1.709 178.360 176.600 0.085 0.000 0.971 241 E CA 0.436 56.953 56.400 0.196 0.000 0.988 241 E CB -0.207 29.598 29.700 0.175 0.000 1.029 241 E HN 0.279 nan 8.360 nan 0.000 0.496 242 V N 1.100 120.979 119.914 -0.059 0.000 2.490 242 V HA -0.140 3.980 4.120 0.000 0.000 0.250 242 V C 1.739 177.587 176.094 -0.411 0.000 1.061 242 V CA 1.308 63.397 62.300 -0.352 0.000 1.064 242 V CB -0.200 31.372 31.823 -0.417 0.000 0.670 242 V HN 0.202 nan 8.190 nan 0.000 0.461 243 L N -0.482 120.490 121.223 -0.419 0.000 2.591 243 L HA 0.151 4.491 4.340 0.000 0.000 0.228 243 L C 1.517 177.992 176.870 -0.659 0.000 1.133 243 L CA 0.258 54.765 54.840 -0.554 0.000 0.880 243 L CB -0.350 41.344 42.059 -0.608 0.000 1.033 243 L HN 0.441 nan 8.230 nan 0.000 0.450 244 H N -1.215 117.807 119.070 -0.080 0.000 3.058 244 H HA 0.290 4.846 4.556 0.000 0.000 0.266 244 H C 1.080 176.397 175.328 -0.017 0.000 1.135 244 H CA 0.138 56.162 56.048 -0.039 0.000 1.174 244 H CB 0.572 30.323 29.762 -0.019 0.000 1.581 244 H HN 0.199 nan 8.280 nan 0.000 0.553 245 G N 1.985 110.808 108.800 0.038 0.000 2.621 245 G HA2 0.143 4.103 3.960 0.000 0.000 0.271 245 G HA3 0.143 4.103 3.960 0.000 0.000 0.271 245 G C -0.709 174.221 174.900 0.051 0.000 1.236 245 G CA -0.822 44.325 45.100 0.078 0.000 0.958 245 G HN 0.024 nan 8.290 nan 0.000 0.512 246 P HA 0.039 nan 4.420 nan 0.000 0.220 246 P C 0.640 177.967 177.300 0.044 0.000 1.148 246 P CA 1.405 64.541 63.100 0.060 0.000 0.803 246 P CB -0.252 31.493 31.700 0.075 0.000 0.782 247 V N -0.580 119.359 119.914 0.043 0.000 2.628 247 V HA 0.507 4.627 4.120 0.000 0.000 0.306 247 V C 0.203 176.265 176.094 -0.054 0.000 1.045 247 V CA -1.115 61.200 62.300 0.026 0.000 0.905 247 V CB 1.939 33.817 31.823 0.091 0.000 0.997 247 V HN -0.048 nan 8.190 nan 0.000 0.436 248 S N 3.368 119.037 115.700 -0.051 0.000 2.430 248 S HA 0.317 4.787 4.470 0.000 0.000 0.282 248 S C 1.200 175.725 174.600 -0.124 0.000 1.186 248 S CA 0.311 58.449 58.200 -0.103 0.000 1.060 248 S CB -0.110 63.050 63.200 -0.068 0.000 0.966 248 S HN 1.134 nan 8.310 nan 0.000 0.501 249 I N 4.436 124.843 120.570 -0.272 0.000 2.439 249 I HA -0.011 4.159 4.170 0.000 0.000 0.251 249 I C 1.604 177.654 176.117 -0.111 0.000 1.139 249 I CA 0.917 61.995 61.300 -0.369 0.000 1.438 249 I CB -0.408 37.045 38.000 -0.912 0.000 1.085 249 I HN 0.463 nan 8.210 nan 0.000 0.427 250 V N 1.807 121.646 119.914 -0.125 0.000 2.261 250 V HA -0.209 3.911 4.120 0.000 0.000 0.246 250 V C 2.682 178.748 176.094 -0.047 0.000 1.047 250 V CA 2.084 64.341 62.300 -0.073 0.000 1.015 250 V CB -0.866 30.903 31.823 -0.090 0.000 0.642 250 V HN 0.461 nan 8.190 nan 0.000 0.446 251 E N -0.304 119.866 120.200 -0.049 0.000 2.338 251 E HA -0.153 4.197 4.350 0.000 0.000 0.197 251 E C 2.170 178.742 176.600 -0.045 0.000 1.007 251 E CA 0.479 56.853 56.400 -0.044 0.000 0.849 251 E CB -0.232 29.448 29.700 -0.034 0.000 0.774 251 E HN 0.595 nan 8.360 nan 0.000 0.506 252 E N 0.032 120.237 120.200 0.008 0.000 2.204 252 E HA -0.092 4.258 4.350 0.000 0.000 0.194 252 E C 1.282 177.652 176.600 -0.383 0.000 0.989 252 E CA 0.947 57.347 56.400 0.001 0.000 0.824 252 E CB -0.185 29.760 29.700 0.409 0.000 0.756 252 E HN 0.385 nan 8.360 nan 0.000 0.477 253 G N 0.944 109.604 108.800 -0.232 0.000 2.176 253 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 253 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 253 G C -0.168 174.484 174.900 -0.412 0.000 1.024 253 G CA 0.298 45.206 45.100 -0.319 0.000 0.755 253 G HN 0.099 nan 8.290 nan 0.000 0.507 254 F N 0.522 120.543 119.950 0.118 0.000 2.458 254 F HA 0.607 5.134 4.527 -0.000 0.000 0.330 254 F C -1.589 174.248 175.800 0.061 0.000 1.082 254 F CA -2.960 55.046 58.000 0.011 0.000 0.995 254 F CB 1.378 40.239 39.000 -0.230 0.000 1.170 254 F HN -0.163 nan 8.300 nan 0.000 0.478 255 P HA 0.129 nan 4.420 nan 0.000 0.267 255 P C -0.866 176.531 177.300 0.162 0.000 1.200 255 P CA -0.014 63.187 63.100 0.168 0.000 0.772 255 P CB 0.721 32.487 31.700 0.110 0.000 0.855 256 V N 4.108 124.122 119.914 0.168 0.000 2.495 256 V HA 0.391 4.511 4.120 0.000 0.000 0.298 256 V C 0.124 176.251 176.094 0.054 0.000 1.031 256 V CA -0.628 61.755 62.300 0.139 0.000 0.871 256 V CB 1.722 33.602 31.823 0.095 0.000 0.988 256 V HN 0.429 nan 8.190 nan 0.000 0.432 257 L N 4.144 125.348 121.223 -0.032 0.000 2.342 257 L HA 0.775 5.116 4.340 0.000 0.000 0.276 257 L C 0.476 177.179 176.870 -0.277 0.000 0.997 257 L CA -0.314 54.401 54.840 -0.209 0.000 0.838 257 L CB 1.169 43.048 42.059 -0.301 0.000 1.224 257 L HN 0.805 nan 8.230 nan 0.000 0.416 258 G N 3.887 112.514 108.800 -0.288 0.000 2.350 258 G HA2 0.344 4.304 3.960 0.000 0.000 0.306 258 G HA3 0.344 4.304 3.960 0.000 0.000 0.306 258 G C -0.841 173.848 174.900 -0.351 0.000 1.094 258 G CA -0.321 44.643 45.100 -0.227 0.000 0.953 258 G HN 0.462 nan 8.290 nan 0.000 0.420 259 F N 2.293 122.154 119.950 -0.148 0.000 2.434 259 F HA 0.461 4.988 4.527 0.000 0.000 0.358 259 F C 0.837 176.545 175.800 -0.154 0.000 1.136 259 F CA -0.164 57.745 58.000 -0.152 0.000 1.157 259 F CB 1.474 40.374 39.000 -0.166 0.000 1.167 259 F HN 0.531 nan 8.300 nan 0.000 0.539 260 A N 3.329 126.125 122.820 -0.041 0.000 2.311 260 A HA 0.826 5.146 4.320 0.000 0.000 0.306 260 A C -0.277 177.260 177.584 -0.080 0.000 1.189 260 A CA -0.555 51.433 52.037 -0.083 0.000 0.791 260 A CB 0.427 19.345 19.000 -0.137 0.000 1.172 260 A HN 0.784 nan 8.150 nan 0.000 0.481 261 A N 1.531 124.320 122.820 -0.052 0.000 2.272 261 A HA 0.636 4.956 4.320 0.000 0.000 0.275 261 A C 0.960 178.526 177.584 -0.030 0.000 1.096 261 A CA 0.018 52.037 52.037 -0.029 0.000 0.822 261 A CB 0.276 19.256 19.000 -0.035 0.000 1.088 261 A HN 1.693 nan 8.150 nan 0.000 0.495 262 G N 0.862 109.663 108.800 0.001 0.000 3.316 262 G HA2 0.418 4.378 3.960 0.000 0.000 0.255 262 G HA3 0.418 4.378 3.960 0.000 0.000 0.255 262 G C -0.291 174.596 174.900 -0.021 0.000 0.880 262 G CA 0.324 45.425 45.100 0.002 0.000 1.956 262 G HN 0.872 nan 8.290 nan 0.000 0.634 263 D N -1.071 119.309 120.400 -0.034 0.000 2.758 263 D HA 0.492 5.132 4.640 0.000 0.000 0.279 263 D C 1.338 177.613 176.300 -0.041 0.000 1.111 263 D CA -0.186 53.788 54.000 -0.045 0.000 1.109 263 D CB 0.774 41.545 40.800 -0.048 0.000 1.428 263 D HN -0.042 nan 8.370 nan 0.000 0.586 264 A N -0.583 122.214 122.820 -0.038 0.000 2.125 264 A HA 0.220 4.540 4.320 0.000 0.000 0.219 264 A C 1.890 179.454 177.584 -0.034 0.000 1.156 264 A CA 1.906 53.924 52.037 -0.031 0.000 0.671 264 A CB -1.059 17.927 19.000 -0.022 0.000 0.794 264 A HN 0.656 nan 8.150 nan 0.000 0.459 265 A N -0.712 122.080 122.820 -0.046 0.000 2.178 265 A HA 0.081 4.401 4.320 0.000 0.000 0.211 265 A C 1.769 179.321 177.584 -0.053 0.000 1.157 265 A CA 1.026 53.031 52.037 -0.054 0.000 0.780 265 A CB -0.306 18.645 19.000 -0.081 0.000 0.828 265 A HN 0.631 nan 8.150 nan 0.000 0.476 266 E N 0.446 120.616 120.200 -0.051 0.000 2.049 266 E HA -0.220 4.130 4.350 0.000 0.000 0.198 266 E C 2.141 178.712 176.600 -0.048 0.000 1.007 266 E CA 1.358 57.726 56.400 -0.052 0.000 0.809 266 E CB -0.215 29.459 29.700 -0.043 0.000 0.749 266 E HN 0.571 nan 8.360 nan 0.000 0.450 267 A N 1.235 124.033 122.820 -0.038 0.000 1.858 267 A HA -0.096 4.224 4.320 0.000 0.000 0.216 267 A C -0.293 177.269 177.584 -0.036 0.000 1.190 267 A CA 1.593 53.610 52.037 -0.034 0.000 0.617 267 A CB -1.604 17.380 19.000 -0.026 0.000 0.827 267 A HN 0.341 nan 8.150 nan 0.000 0.443 268 P HA -0.134 nan 4.420 nan 0.000 0.218 268 P C 1.721 178.997 177.300 -0.039 0.000 1.149 268 P CA 0.669 63.750 63.100 -0.031 0.000 0.817 268 P CB -0.181 31.505 31.700 -0.023 0.000 0.785 269 L N 0.204 121.399 121.223 -0.047 0.000 2.017 269 L HA -0.097 4.243 4.340 0.000 0.000 0.208 269 L C 2.210 179.041 176.870 -0.066 0.000 1.073 269 L CA 2.405 57.212 54.840 -0.056 0.000 0.745 269 L CB -1.636 40.385 42.059 -0.064 0.000 0.894 269 L HN -0.056 nan 8.230 nan 0.000 0.432 270 A N -0.303 122.477 122.820 -0.066 0.000 1.902 270 A HA -0.277 4.043 4.320 0.000 0.000 0.217 270 A C 2.233 179.778 177.584 -0.065 0.000 1.181 270 A CA 1.760 53.755 52.037 -0.070 0.000 0.623 270 A CB -0.620 18.343 19.000 -0.061 0.000 0.818 270 A HN 0.634 nan 8.150 nan 0.000 0.443 271 E N -0.378 119.790 120.200 -0.053 0.000 2.058 271 E HA -0.184 4.166 4.350 0.000 0.000 0.194 271 E C 1.813 178.379 176.600 -0.057 0.000 0.997 271 E CA 1.433 57.804 56.400 -0.049 0.000 0.801 271 E CB -0.134 29.544 29.700 -0.037 0.000 0.746 271 E HN 0.494 nan 8.360 nan 0.000 0.450 272 I N 1.103 121.638 120.570 -0.058 0.000 2.252 272 I HA -0.182 3.988 4.170 0.000 0.000 0.245 272 I C 2.566 178.631 176.117 -0.086 0.000 1.102 272 I CA 1.178 62.436 61.300 -0.070 0.000 1.385 272 I CB -1.559 36.402 38.000 -0.065 0.000 1.064 272 I HN 0.179 nan 8.210 nan 0.000 0.414 273 A N 0.851 123.619 122.820 -0.087 0.000 1.892 273 A HA -0.249 4.071 4.320 0.000 0.000 0.218 273 A C 2.020 179.542 177.584 -0.103 0.000 1.188 273 A CA 2.204 54.182 52.037 -0.099 0.000 0.631 273 A CB -0.691 18.245 19.000 -0.106 0.000 0.822 273 A HN 0.347 nan 8.150 nan 0.000 0.447 274 D N -0.653 119.691 120.400 -0.092 0.000 2.144 274 D HA -0.127 4.513 4.640 0.000 0.000 0.199 274 D C 2.225 178.475 176.300 -0.085 0.000 0.984 274 D CA 1.372 55.318 54.000 -0.089 0.000 0.834 274 D CB -0.392 40.363 40.800 -0.075 0.000 0.955 274 D HN 0.646 nan 8.370 nan 0.000 0.465 275 Q N -0.075 119.677 119.800 -0.081 0.000 2.124 275 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 275 Q C 2.412 178.357 176.000 -0.092 0.000 0.977 275 Q CA 0.738 56.493 55.803 -0.080 0.000 0.850 275 Q CB 0.057 28.748 28.738 -0.079 0.000 0.901 275 Q HN 0.359 nan 8.270 nan 0.000 0.429 276 I N 0.484 120.991 120.570 -0.104 0.000 2.202 276 I HA -0.249 3.921 4.170 0.000 0.000 0.242 276 I C 2.438 178.495 176.117 -0.101 0.000 1.091 276 I CA 0.875 62.108 61.300 -0.111 0.000 1.368 276 I CB -0.450 37.478 38.000 -0.119 0.000 1.058 276 I HN 0.149 nan 8.210 nan 0.000 0.410 277 A N 0.927 123.684 122.820 -0.106 0.000 1.940 277 A HA -0.201 4.119 4.320 0.000 0.000 0.219 277 A C 2.509 180.037 177.584 -0.094 0.000 1.176 277 A CA 1.933 53.903 52.037 -0.112 0.000 0.631 277 A CB -0.825 18.096 19.000 -0.131 0.000 0.814 277 A HN 0.450 nan 8.150 nan 0.000 0.446 278 A N -0.638 122.132 122.820 -0.084 0.000 2.070 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C 1.816 179.360 177.584 -0.067 0.000 1.159 278 A CA 1.483 53.477 52.037 -0.071 0.000 0.656 278 A CB -0.222 18.739 19.000 -0.065 0.000 0.800 278 A HN 0.369 nan 8.150 nan 0.000 0.453 279 K N -1.167 119.189 120.400 -0.073 0.000 2.444 279 K HA 0.163 4.483 4.320 0.000 0.000 0.193 279 K C 1.109 177.670 176.600 -0.064 0.000 1.024 279 K CA 0.741 56.987 56.287 -0.069 0.000 1.077 279 K CB -0.043 32.410 32.500 -0.079 0.000 0.833 279 K HN 0.761 nan 8.250 nan 0.000 0.517 280 G N 0.939 109.699 108.800 -0.066 0.000 2.175 280 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 280 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 280 G C 0.320 175.183 174.900 -0.062 0.000 0.982 280 G CA 0.126 45.189 45.100 -0.062 0.000 0.641 280 G HN 0.528 nan 8.290 nan 0.000 0.527 281 A N -0.040 122.740 122.820 -0.067 0.000 2.332 281 A HA 0.720 5.040 4.320 0.000 0.000 0.258 281 A C 0.687 178.230 177.584 -0.067 0.000 1.087 281 A CA 0.856 52.861 52.037 -0.053 0.000 0.802 281 A CB 0.449 19.422 19.000 -0.045 0.000 1.042 281 A HN 0.752 nan 8.150 nan 0.000 0.489 282 T N 1.589 116.122 114.554 -0.036 0.000 2.723 282 T HA 0.491 4.841 4.350 0.000 0.000 0.297 282 T C -0.386 174.280 174.700 -0.058 0.000 0.925 282 T CA -0.037 62.028 62.100 -0.060 0.000 1.030 282 T CB -0.075 68.817 68.868 0.040 0.000 0.905 282 T HN 0.465 nan 8.240 nan 0.000 0.502 283 V N 4.347 124.123 119.914 -0.230 0.000 2.789 283 V HA 0.673 4.793 4.120 0.000 0.000 0.311 283 V C -0.955 174.883 176.094 -0.427 0.000 1.073 283 V CA -1.052 61.139 62.300 -0.181 0.000 0.921 283 V CB 1.837 33.571 31.823 -0.148 0.000 1.009 283 V HN 0.741 nan 8.190 nan 0.000 0.426 284 F N 1.567 121.407 119.950 -0.185 0.000 2.576 284 F HA 0.915 5.442 4.527 0.000 0.000 0.313 284 F C 0.239 175.848 175.800 -0.318 0.000 1.078 284 F CA -0.562 57.284 58.000 -0.256 0.000 0.921 284 F CB 2.379 41.179 39.000 -0.333 0.000 1.232 284 F HN 0.681 nan 8.300 nan 0.000 0.459 285 A N 0.051 122.779 122.820 -0.153 0.000 2.549 285 A HA 0.601 4.921 4.320 0.000 0.000 0.297 285 A C -0.401 177.009 177.584 -0.289 0.000 1.061 285 A CA -0.652 51.236 52.037 -0.248 0.000 0.690 285 A CB 1.098 19.990 19.000 -0.181 0.000 1.287 285 A HN 0.821 nan 8.150 nan 0.000 0.402 286 T N -0.760 113.571 114.554 -0.372 0.000 3.843 286 T HA 0.496 4.846 4.350 0.000 0.000 0.227 286 T C 0.066 174.364 174.700 -0.669 0.000 1.043 286 T CA 0.318 62.148 62.100 -0.450 0.000 1.012 286 T CB -0.767 67.880 68.868 -0.368 0.000 1.279 286 T HN 1.407 nan 8.240 nan 0.000 0.730 287 T N -0.977 113.374 114.554 -0.338 0.000 2.957 287 T HA 0.553 4.903 4.350 0.000 0.000 0.336 287 T C 0.948 175.664 174.700 0.027 0.000 1.462 287 T CA -0.031 61.972 62.100 -0.162 0.000 1.073 287 T CB 1.208 69.994 68.868 -0.136 0.000 1.319 287 T HN 0.231 nan 8.240 nan 0.000 0.485 288 G N 1.738 110.600 108.800 0.105 0.000 2.985 288 G HA2 0.085 4.045 3.960 0.000 0.000 0.209 288 G HA3 0.085 4.045 3.960 0.000 0.000 0.209 288 G C 1.165 176.075 174.900 0.017 0.000 1.165 288 G CA -0.154 44.988 45.100 0.070 0.000 0.776 288 G HN 0.748 nan 8.290 nan 0.000 0.541 289 R N 0.167 120.666 120.500 -0.002 0.000 2.276 289 R HA 0.077 4.417 4.340 0.000 0.000 0.203 289 R C 0.976 177.257 176.300 -0.033 0.000 1.017 289 R CA 0.143 56.232 56.100 -0.018 0.000 1.010 289 R CB -0.129 30.156 30.300 -0.024 0.000 0.900 289 R HN 0.377 nan 8.270 nan 0.000 0.469 290 V N -0.244 119.643 119.914 -0.044 0.000 2.715 290 V HA 0.100 4.220 4.120 0.000 0.000 0.299 290 V C 1.125 177.187 176.094 -0.054 0.000 1.054 290 V CA 0.201 62.465 62.300 -0.061 0.000 1.077 290 V CB 1.467 33.239 31.823 -0.085 0.000 0.972 290 V HN 0.221 nan 8.190 nan 0.000 0.484 291 T N 0.509 115.028 114.554 -0.058 0.000 2.975 291 T HA 0.317 4.667 4.350 0.000 0.000 0.257 291 T C 1.246 175.907 174.700 -0.065 0.000 1.003 291 T CA -0.001 62.068 62.100 -0.053 0.000 0.932 291 T CB 0.197 69.039 68.868 -0.043 0.000 1.087 291 T HN 0.700 nan 8.240 nan 0.000 0.512 292 R N 0.824 121.274 120.500 -0.082 0.000 2.306 292 R HA 0.591 4.931 4.340 0.000 0.000 0.183 292 R C 1.127 177.346 176.300 -0.135 0.000 0.937 292 R CA 0.373 56.415 56.100 -0.096 0.000 1.118 292 R CB -0.042 30.205 30.300 -0.088 0.000 1.224 292 R HN 0.328 nan 8.270 nan 0.000 0.597 293 A N 2.299 125.030 122.820 -0.148 0.000 2.466 293 A HA 0.164 4.484 4.320 0.000 0.000 0.238 293 A C -0.035 177.413 177.584 -0.226 0.000 1.074 293 A CA 0.037 51.948 52.037 -0.210 0.000 0.774 293 A CB 0.174 19.066 19.000 -0.181 0.000 1.015 293 A HN 0.201 nan 8.150 nan 0.000 0.498 294 R N 0.370 120.655 120.500 -0.358 0.000 2.490 294 R HA 0.366 4.706 4.340 0.000 0.000 0.280 294 R C -0.737 175.489 176.300 -0.123 0.000 1.077 294 R CA -0.453 55.483 56.100 -0.275 0.000 1.065 294 R CB 0.867 30.905 30.300 -0.437 0.000 1.003 294 R HN 0.490 nan 8.270 nan 0.000 0.470 295 V N 5.235 125.123 119.914 -0.043 0.000 2.530 295 V HA 0.137 4.257 4.120 0.000 0.000 0.282 295 V C 0.373 176.482 176.094 0.025 0.000 1.048 295 V CA -0.225 62.073 62.300 -0.003 0.000 0.997 295 V CB 0.948 32.790 31.823 0.032 0.000 0.987 295 V HN 0.519 nan 8.190 nan 0.000 0.477 296 L N 4.314 125.502 121.223 -0.058 0.000 2.275 296 L HA 0.411 4.751 4.340 0.000 0.000 0.288 296 L C 0.685 177.674 176.870 0.198 0.000 1.046 296 L CA -0.211 54.511 54.840 -0.196 0.000 0.805 296 L CB 1.141 42.688 42.059 -0.854 0.000 1.193 296 L HN 0.690 nan 8.230 nan 0.000 0.426 297 E N 4.699 125.088 120.200 0.315 0.000 2.452 297 E HA 0.015 4.365 4.350 0.000 0.000 0.261 297 E C -0.970 175.940 176.600 0.516 0.000 0.987 297 E CA 0.081 56.677 56.400 0.326 0.000 0.926 297 E CB 0.419 30.275 29.700 0.259 0.000 0.934 297 E HN 0.565 nan 8.360 nan 0.000 0.452 298 H N 0.255 119.465 119.070 0.233 0.000 2.990 298 H HA 0.474 5.030 4.556 0.000 0.000 0.336 298 H C -1.474 173.936 175.328 0.137 0.000 1.306 298 H CA -0.988 55.196 56.048 0.227 0.000 1.118 298 H CB 0.738 30.631 29.762 0.219 0.000 1.856 298 H HN 0.208 nan 8.280 nan 0.000 0.538 299 V N 2.470 122.508 119.914 0.208 0.000 2.448 299 V HA 0.369 4.489 4.120 0.000 0.000 0.295 299 V C 0.188 176.386 176.094 0.174 0.000 1.025 299 V CA -0.956 61.413 62.300 0.115 0.000 0.859 299 V CB 1.324 33.199 31.823 0.087 0.000 0.988 299 V HN 0.568 nan 8.190 nan 0.000 0.431 300 R N 2.305 122.890 120.500 0.143 0.000 2.531 300 R HA 0.374 4.714 4.340 0.000 0.000 0.273 300 R C 1.203 177.568 176.300 0.108 0.000 1.070 300 R CA 0.036 56.222 56.100 0.144 0.000 1.112 300 R CB 1.236 31.609 30.300 0.122 0.000 1.049 300 R HN 0.856 nan 8.270 nan 0.000 0.508 301 S N -0.641 115.126 115.700 0.112 0.000 2.523 301 S HA 0.156 4.626 4.470 0.000 0.000 0.217 301 S C 1.157 175.817 174.600 0.101 0.000 0.996 301 S CA 0.363 58.626 58.200 0.105 0.000 0.921 301 S CB 0.573 63.847 63.200 0.123 0.000 0.829 301 S HN 0.849 nan 8.310 nan 0.000 0.495 302 G N 0.629 109.487 108.800 0.097 0.000 2.194 302 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 302 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 302 G C -0.121 174.865 174.900 0.143 0.000 0.987 302 G CA 0.178 45.335 45.100 0.096 0.000 0.635 302 G HN 0.796 nan 8.290 nan 0.000 0.520 303 H N -0.921 118.177 119.070 0.047 0.000 3.038 303 H HA 0.579 5.135 4.556 0.000 0.000 0.362 303 H C 1.119 176.478 175.328 0.052 0.000 1.167 303 H CA 0.355 56.429 56.048 0.044 0.000 1.197 303 H CB 1.648 31.436 29.762 0.043 0.000 1.840 303 H HN 0.391 nan 8.280 nan 0.000 0.540 304 A N 4.363 127.104 122.820 -0.132 0.000 1.917 304 A HA -0.161 4.159 4.320 0.000 0.000 0.219 304 A C 2.194 179.888 177.584 0.183 0.000 1.182 304 A CA 1.662 53.703 52.037 0.006 0.000 0.633 304 A CB -0.560 18.390 19.000 -0.082 0.000 0.819 304 A HN 0.660 nan 8.150 nan 0.000 0.448 305 L N -0.316 121.178 121.223 0.451 0.000 2.291 305 L HA -0.094 4.246 4.340 0.000 0.000 0.214 305 L C 2.541 179.614 176.870 0.338 0.000 1.120 305 L CA 1.525 56.580 54.840 0.358 0.000 0.799 305 L CB -0.515 41.730 42.059 0.310 0.000 0.925 305 L HN 0.652 nan 8.230 nan 0.000 0.446 306 T N -5.924 108.796 114.554 0.277 0.000 3.037 306 T HA -0.003 4.347 4.350 0.000 0.000 0.251 306 T C 1.331 176.162 174.700 0.218 0.000 1.079 306 T CA 0.031 62.266 62.100 0.224 0.000 1.067 306 T CB -0.038 68.913 68.868 0.138 0.000 0.948 306 T HN 0.051 nan 8.240 nan 0.000 0.496 307 D N 2.879 123.389 120.400 0.182 0.000 2.133 307 D HA -0.050 4.590 4.640 0.000 0.000 0.195 307 D C -0.706 175.679 176.300 0.141 0.000 0.997 307 D CA 1.009 55.095 54.000 0.143 0.000 0.840 307 D CB -1.357 39.504 40.800 0.101 0.000 0.947 307 D HN 0.355 nan 8.370 nan 0.000 0.452 308 P HA -0.072 nan 4.420 nan 0.000 0.219 308 P C 1.642 179.043 177.300 0.168 0.000 1.146 308 P CA 0.712 63.838 63.100 0.043 0.000 0.808 308 P CB -0.011 31.535 31.700 -0.256 0.000 0.779 309 L N -1.132 120.263 121.223 0.286 0.000 2.083 309 L HA -0.158 4.182 4.340 0.000 0.000 0.209 309 L C 2.590 179.573 176.870 0.189 0.000 1.083 309 L CA 1.614 56.620 54.840 0.276 0.000 0.752 309 L CB -1.065 41.138 42.059 0.240 0.000 0.899 309 L HN 0.067 nan 8.230 nan 0.000 0.433 310 S N 0.173 115.977 115.700 0.172 0.000 2.368 310 S HA -0.130 4.340 4.470 0.000 0.000 0.225 310 S C 1.991 176.692 174.600 0.170 0.000 1.030 310 S CA 1.102 59.394 58.200 0.155 0.000 0.999 310 S CB -0.165 63.131 63.200 0.160 0.000 0.844 310 S HN 0.317 nan 8.310 nan 0.000 0.459 311 L N 0.384 121.737 121.223 0.217 0.000 2.056 311 L HA -0.031 4.309 4.340 0.000 0.000 0.207 311 L C 2.481 179.539 176.870 0.313 0.000 1.078 311 L CA 0.969 56.014 54.840 0.342 0.000 0.749 311 L CB -0.585 41.737 42.059 0.439 0.000 0.901 311 L HN 0.330 nan 8.230 nan 0.000 0.433 312 I N -0.473 120.156 120.570 0.097 0.000 2.361 312 I HA -0.205 3.965 4.170 0.000 0.000 0.251 312 I C 2.249 178.166 176.117 -0.334 0.000 1.133 312 I CA 1.207 62.391 61.300 -0.194 0.000 1.413 312 I CB -0.048 37.714 38.000 -0.396 0.000 1.073 312 I HN -0.106 nan 8.210 nan 0.000 0.424 313 V N -0.304 119.560 119.914 -0.083 0.000 2.358 313 V HA -0.245 3.875 4.120 0.000 0.000 0.246 313 V C 2.521 178.596 176.094 -0.033 0.000 1.047 313 V CA 2.049 64.371 62.300 0.037 0.000 1.035 313 V CB -0.705 31.192 31.823 0.123 0.000 0.658 313 V HN 0.420 nan 8.190 nan 0.000 0.452 314 S N -0.218 115.408 115.700 -0.124 0.000 2.382 314 S HA -0.189 4.281 4.470 0.000 0.000 0.228 314 S C 1.764 175.966 174.600 -0.663 0.000 1.027 314 S CA 1.778 59.701 58.200 -0.461 0.000 0.991 314 S CB -0.466 62.373 63.200 -0.602 0.000 0.823 314 S HN 0.610 nan 8.310 nan 0.000 0.469 315 F N 1.784 121.476 119.950 -0.429 0.000 2.102 315 F HA -0.179 4.348 4.527 0.001 0.000 0.298 315 F C 1.973 177.773 175.800 -0.000 0.000 1.105 315 F CA 1.353 59.290 58.000 -0.105 0.000 1.239 315 F CB -0.560 38.574 39.000 0.224 0.000 0.991 315 F HN 0.121 nan 8.300 nan 0.000 0.474 316 Y N 0.461 120.766 120.300 0.008 0.000 2.151 316 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 316 Y C 2.349 178.148 175.900 -0.169 0.000 1.166 316 Y CA 0.710 58.766 58.100 -0.072 0.000 1.163 316 Y CB -1.682 36.805 38.460 0.046 0.000 0.974 316 Y HN 0.086 nan 8.280 nan 0.000 0.511 320 E N 1.826 122.022 120.200 -0.006 0.000 2.077 320 E HA -0.170 4.180 4.350 0.000 0.000 0.193 320 E C 2.033 178.636 176.600 0.006 0.000 0.989 320 E CA 1.917 58.314 56.400 -0.004 0.000 0.800 320 E CB 0.061 29.750 29.700 -0.018 0.000 0.746 320 E HN 0.598 nan 8.360 nan 0.000 0.452 321 A N 0.523 123.352 122.820 0.015 0.000 1.902 321 A HA -0.162 4.159 4.320 0.000 0.000 0.217 321 A C 2.127 179.746 177.584 0.059 0.000 1.181 321 A CA 1.325 53.376 52.037 0.023 0.000 0.623 321 A CB -0.934 18.077 19.000 0.019 0.000 0.818 321 A HN 0.413 nan 8.150 nan 0.000 0.443 322 F N 1.085 121.016 119.950 -0.032 0.000 2.075 322 F HA -0.072 4.456 4.527 0.000 0.000 0.297 322 F C 2.497 178.283 175.800 -0.022 0.000 1.113 322 F CA 1.352 59.346 58.000 -0.010 0.000 1.218 322 F CB -0.555 38.459 39.000 0.024 0.000 0.984 322 F HN 0.240 nan 8.300 nan 0.000 0.472 323 A N 0.045 122.804 122.820 -0.101 0.000 1.877 323 A HA -0.181 4.140 4.320 0.000 0.000 0.216 323 A C 2.385 179.854 177.584 -0.191 0.000 1.186 323 A CA 2.288 54.203 52.037 -0.203 0.000 0.620 323 A CB -1.507 17.454 19.000 -0.065 0.000 0.822 323 A HN 0.550 nan 8.150 nan 0.000 0.443 324 S N 0.903 116.535 115.700 -0.113 0.000 2.382 324 S HA -0.228 4.242 4.470 0.000 0.000 0.228 324 S C 1.767 176.302 174.600 -0.109 0.000 1.027 324 S CA 1.460 59.605 58.200 -0.092 0.000 0.991 324 S CB -0.629 62.538 63.200 -0.056 0.000 0.823 324 S HN 0.817 nan 8.310 nan 0.000 0.469 325 E N 0.433 120.556 120.200 -0.128 0.000 2.358 325 E HA -0.001 4.350 4.350 0.000 0.000 0.195 325 E C 1.451 177.949 176.600 -0.169 0.000 1.010 325 E CA 0.121 56.450 56.400 -0.118 0.000 0.856 325 E CB -0.080 29.572 29.700 -0.079 0.000 0.795 325 E HN 0.237 nan 8.360 nan 0.000 0.504 326 R N 0.183 120.518 120.500 -0.275 0.000 2.317 326 R HA 0.139 4.479 4.340 0.000 0.000 0.208 326 R C 1.235 177.425 176.300 -0.184 0.000 0.914 326 R CA 0.544 56.471 56.100 -0.287 0.000 1.060 326 R CB 0.047 30.046 30.300 -0.503 0.000 1.015 326 R HN 0.445 nan 8.270 nan 0.000 0.498 327 G N 1.210 109.924 108.800 -0.144 0.000 2.168 327 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 327 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 327 G C 0.253 175.094 174.900 -0.100 0.000 0.977 327 G CA 0.146 45.185 45.100 -0.101 0.000 0.659 327 G HN 0.335 nan 8.290 nan 0.000 0.533 328 I N 1.585 122.077 120.570 -0.130 0.000 2.379 328 I HA 0.264 4.434 4.170 0.000 0.000 0.290 328 I C 0.025 176.089 176.117 -0.089 0.000 1.063 328 I CA -0.388 60.845 61.300 -0.112 0.000 1.351 328 I CB 1.028 38.944 38.000 -0.141 0.000 1.410 328 I HN 0.131 nan 8.210 nan 0.000 0.505 329 D N 9.300 129.659 120.400 -0.068 0.000 2.428 329 D HA 0.262 4.902 4.640 0.000 0.000 0.221 329 D C -1.545 174.724 176.300 -0.052 0.000 1.123 329 D CA -2.160 51.807 54.000 -0.055 0.000 0.869 329 D CB 1.434 42.207 40.800 -0.044 0.000 1.032 329 D HN 0.177 nan 8.370 nan 0.000 0.506 330 P HA -0.067 nan 4.420 nan 0.000 0.218 330 P C -0.275 177.001 177.300 -0.040 0.000 1.146 330 P CA 1.008 64.078 63.100 -0.050 0.000 0.813 330 P CB 0.284 31.955 31.700 -0.049 0.000 0.778 331 D N 0.000 120.378 120.400 -0.037 0.000 6.856 331 D HA 0.000 4.640 4.640 0.000 0.000 0.175 331 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 331 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 331 D HN 0.000 nan 8.370 nan 0.000 0.683