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 1jkw_1_A DATA FIRST_RESID 11 DATA SEQUENCE WTFSSEEQLA RLRADANRKF RCKAVANGKV LPNDPVFLEP HEEMTLCKYY DATA SEQUENCE EKRLLEFCSV FKPAMPRSVV GTACMYFKRF YLNNSVMEYH PRIIMLTCAF DATA SEQUENCE LACKVDEFNV SSPQFVGNLR ESPLGQEKAL EQILEYELLL IQQLNFHLIV DATA SEQUENCE HNPYRPFEGF LIDLKTRYPI LENPEILRKT ADDFLNRIAL TDAYLLYTPS DATA SEQUENCE QIALTAILSS ASRAGITMES YLSESLMLKE NRTCLSQLLD IMKSMRNLVK DATA SEQUENCE KYEPPRSEEV AVLKQKLDRC HSAELAL 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 11 W HA 0.000 nan 4.660 nan 0.000 0.303 11 W C 0.000 176.413 176.519 -0.176 0.000 1.175 11 W CA 0.000 57.202 57.345 -0.239 0.000 1.226 11 W CB 0.000 29.471 29.460 0.019 0.000 1.126 12 T N 1.312 115.747 114.554 -0.200 0.000 3.355 12 T HA 0.380 4.733 4.350 0.004 0.000 0.324 12 T C -0.798 173.800 174.700 -0.171 0.000 0.932 12 T CA -0.358 61.743 62.100 0.001 0.000 1.032 12 T CB 0.705 69.594 68.868 0.035 0.000 1.027 12 T HN -0.234 nan 8.240 nan 0.000 0.456 13 F N 1.322 121.299 119.950 0.044 0.000 2.408 13 F HA 0.448 4.978 4.527 0.004 0.000 0.325 13 F C 1.879 177.660 175.800 -0.032 0.000 1.082 13 F CA -1.216 56.791 58.000 0.011 0.000 1.032 13 F CB 0.965 39.985 39.000 0.034 0.000 1.259 13 F HN 0.542 nan 8.300 nan 0.000 0.503 14 S N -1.260 114.539 115.700 0.165 0.000 2.528 14 S HA 0.222 4.695 4.470 0.004 0.000 0.219 14 S C 0.126 174.761 174.600 0.057 0.000 0.985 14 S CA 0.413 58.657 58.200 0.074 0.000 0.914 14 S CB -0.667 62.567 63.200 0.057 0.000 0.776 14 S HN 0.635 nan 8.310 nan 0.000 0.526 15 S N -0.310 115.435 115.700 0.075 0.000 2.595 15 S HA 0.427 4.899 4.470 0.004 0.000 0.270 15 S C -0.215 174.403 174.600 0.030 0.000 1.145 15 S CA -0.960 57.266 58.200 0.043 0.000 0.825 15 S CB 1.007 64.235 63.200 0.047 0.000 1.107 15 S HN 0.061 nan 8.310 nan 0.000 0.461 16 E N 0.173 120.389 120.200 0.026 0.000 2.274 16 E HA -0.094 4.258 4.350 0.004 0.000 0.194 16 E C 1.342 177.949 176.600 0.011 0.000 0.996 16 E CA 0.772 57.183 56.400 0.018 0.000 0.840 16 E CB -0.012 29.711 29.700 0.038 0.000 0.772 16 E HN 0.642 nan 8.360 nan 0.000 0.491 17 E N 1.273 121.486 120.200 0.021 0.000 2.072 17 E HA -0.197 4.156 4.350 0.004 0.000 0.191 17 E C 1.907 178.515 176.600 0.013 0.000 0.985 17 E CA 1.155 57.566 56.400 0.019 0.000 0.801 17 E CB -0.012 29.703 29.700 0.026 0.000 0.750 17 E HN 0.171 nan 8.360 nan 0.000 0.452 18 Q N -0.627 119.187 119.800 0.024 0.000 2.084 18 Q HA -0.155 4.188 4.340 0.004 0.000 0.202 18 Q C 1.699 177.674 176.000 -0.043 0.000 0.978 18 Q CA 1.279 57.103 55.803 0.034 0.000 0.844 18 Q CB -0.016 28.794 28.738 0.119 0.000 0.898 18 Q HN 0.260 nan 8.270 nan 0.000 0.426 19 L N 0.054 121.207 121.223 -0.116 0.000 2.141 19 L HA -0.076 4.266 4.340 0.004 0.000 0.209 19 L C 2.294 179.116 176.870 -0.079 0.000 1.094 19 L CA 1.644 56.369 54.840 -0.191 0.000 0.763 19 L CB -1.450 40.492 42.059 -0.195 0.000 0.908 19 L HN 0.183 nan 8.230 nan 0.000 0.437 20 A N -0.369 122.430 122.820 -0.034 0.000 1.877 20 A HA -0.205 4.117 4.320 0.004 0.000 0.216 20 A C 2.518 180.099 177.584 -0.004 0.000 1.186 20 A CA 1.462 53.495 52.037 -0.006 0.000 0.620 20 A CB -0.395 18.610 19.000 0.007 0.000 0.822 20 A HN 0.314 nan 8.150 nan 0.000 0.443 21 R N -0.603 119.894 120.500 -0.005 0.000 2.070 21 R HA -0.069 4.274 4.340 0.004 0.000 0.233 21 R C 2.149 178.447 176.300 -0.003 0.000 1.137 21 R CA 1.592 57.692 56.100 0.001 0.000 0.945 21 R CB -0.632 29.672 30.300 0.008 0.000 0.845 21 R HN 0.501 nan 8.270 nan 0.000 0.430 22 L N 0.273 121.488 121.223 -0.013 0.000 2.043 22 L HA -0.245 4.097 4.340 0.004 0.000 0.212 22 L C 2.621 179.488 176.870 -0.004 0.000 1.075 22 L CA 1.590 56.424 54.840 -0.010 0.000 0.752 22 L CB -0.348 41.690 42.059 -0.035 0.000 0.891 22 L HN 0.194 nan 8.230 nan 0.000 0.432 23 R N -0.657 119.839 120.500 -0.006 0.000 2.115 23 R HA -0.087 4.255 4.340 0.004 0.000 0.230 23 R C 2.382 178.688 176.300 0.010 0.000 1.111 23 R CA 1.095 57.202 56.100 0.011 0.000 0.976 23 R CB -0.340 29.970 30.300 0.017 0.000 0.870 23 R HN 0.370 nan 8.270 nan 0.000 0.445 24 A N 1.249 124.072 122.820 0.005 0.000 1.897 24 A HA -0.156 4.167 4.320 0.004 0.000 0.215 24 A C 1.498 179.079 177.584 -0.004 0.000 1.181 24 A CA 1.486 53.525 52.037 0.002 0.000 0.620 24 A CB -0.280 18.722 19.000 0.003 0.000 0.821 24 A HN 0.119 nan 8.150 nan 0.000 0.443 25 D N 0.332 120.730 120.400 -0.003 0.000 2.104 25 D HA -0.117 4.525 4.640 0.004 0.000 0.194 25 D C 2.231 178.528 176.300 -0.004 0.000 0.994 25 D CA 1.668 55.664 54.000 -0.007 0.000 0.830 25 D CB -0.453 40.345 40.800 -0.004 0.000 0.959 25 D HN 0.409 nan 8.370 nan 0.000 0.452 26 A N 0.963 123.785 122.820 0.003 0.000 1.933 26 A HA -0.221 4.101 4.320 0.004 0.000 0.218 26 A C 2.005 179.604 177.584 0.024 0.000 1.175 26 A CA 1.598 53.643 52.037 0.012 0.000 0.628 26 A CB -0.703 18.305 19.000 0.014 0.000 0.814 26 A HN 0.268 nan 8.150 nan 0.000 0.444 27 N N -0.463 118.243 118.700 0.010 0.000 2.142 27 N HA -0.161 4.582 4.740 0.004 0.000 0.186 27 N C 1.985 177.482 175.510 -0.022 0.000 1.023 27 N CA 1.303 54.355 53.050 0.003 0.000 0.852 27 N CB -0.102 38.377 38.487 -0.014 0.000 0.998 27 N HN 0.524 nan 8.380 nan 0.000 0.424 28 R N 0.955 121.429 120.500 -0.043 0.000 2.066 28 R HA -0.070 4.273 4.340 0.004 0.000 0.232 28 R C 2.363 178.614 176.300 -0.082 0.000 1.131 28 R CA 1.236 57.285 56.100 -0.084 0.000 0.955 28 R CB -0.252 30.010 30.300 -0.063 0.000 0.851 28 R HN 0.195 nan 8.270 nan 0.000 0.432 29 K N 0.375 120.754 120.400 -0.035 0.000 2.034 29 K HA -0.247 4.076 4.320 0.004 0.000 0.214 29 K C 1.856 178.438 176.600 -0.030 0.000 1.051 29 K CA 1.922 58.193 56.287 -0.027 0.000 0.931 29 K CB -0.313 32.189 32.500 0.003 0.000 0.715 29 K HN 0.063 nan 8.250 nan 0.000 0.446 30 F N 1.420 121.299 119.950 -0.118 0.000 2.102 30 F HA -0.130 4.399 4.527 0.004 0.000 0.298 30 F C 2.153 177.849 175.800 -0.173 0.000 1.105 30 F CA 1.628 59.555 58.000 -0.122 0.000 1.239 30 F CB -0.219 38.715 39.000 -0.109 0.000 0.991 30 F HN -0.012 nan 8.300 nan 0.000 0.474 31 R N -0.598 119.709 120.500 -0.322 0.000 2.113 31 R HA -0.261 4.081 4.340 0.004 0.000 0.244 31 R C 2.318 178.343 176.300 -0.458 0.000 1.142 31 R CA 1.988 57.648 56.100 -0.732 0.000 0.953 31 R CB -1.337 28.520 30.300 -0.738 0.000 0.860 31 R HN 0.378 nan 8.270 nan 0.000 0.438 32 C N 0.446 119.573 119.300 -0.289 0.000 2.446 32 C HA -0.083 4.380 4.460 0.004 0.000 0.277 32 C C 2.642 177.516 174.990 -0.195 0.000 1.275 32 C CA 0.606 59.510 59.018 -0.190 0.000 1.727 32 C CB -0.657 27.006 27.740 -0.128 0.000 2.010 32 C HN 0.527 nan 8.230 nan 0.000 0.486 33 K N 1.483 121.733 120.400 -0.250 0.000 2.026 33 K HA -0.149 4.173 4.320 0.004 0.000 0.208 33 K C 2.138 178.557 176.600 -0.302 0.000 1.048 33 K CA 1.819 57.958 56.287 -0.247 0.000 0.929 33 K CB -0.391 31.964 32.500 -0.242 0.000 0.713 33 K HN 0.363 nan 8.250 nan 0.000 0.439 34 A N 1.051 123.567 122.820 -0.507 0.000 1.865 34 A HA -0.133 4.190 4.320 0.004 0.000 0.217 34 A C 2.324 179.850 177.584 -0.097 0.000 1.191 34 A CA 1.911 53.742 52.037 -0.342 0.000 0.623 34 A CB -0.876 17.951 19.000 -0.289 0.000 0.826 34 A HN 0.208 nan 8.150 nan 0.000 0.444 35 V N -0.191 119.708 119.914 -0.025 0.000 2.407 35 V HA -0.248 3.874 4.120 0.004 0.000 0.248 35 V C 3.024 179.098 176.094 -0.034 0.000 1.055 35 V CA 1.886 64.195 62.300 0.015 0.000 1.049 35 V CB -1.133 30.705 31.823 0.026 0.000 0.662 35 V HN 0.642 nan 8.190 nan 0.000 0.455 36 A N 0.517 123.297 122.820 -0.068 0.000 1.902 36 A HA -0.167 4.155 4.320 0.004 0.000 0.217 36 A C 1.572 179.125 177.584 -0.051 0.000 1.181 36 A CA 1.705 53.707 52.037 -0.058 0.000 0.623 36 A CB -0.557 18.402 19.000 -0.069 0.000 0.818 36 A HN 0.605 nan 8.150 nan 0.000 0.443 37 N N 0.214 118.875 118.700 -0.065 0.000 2.509 37 N HA 0.237 4.979 4.740 0.004 0.000 0.239 37 N C 1.285 176.771 175.510 -0.040 0.000 1.215 37 N CA 0.830 53.850 53.050 -0.051 0.000 0.882 37 N CB -0.333 38.117 38.487 -0.060 0.000 1.189 37 N HN 0.546 nan 8.380 nan 0.000 0.490 38 G N 1.439 110.220 108.800 -0.032 0.000 2.951 38 G HA2 -0.458 3.505 3.960 0.004 0.000 0.235 38 G HA3 -0.458 3.505 3.960 0.004 0.000 0.235 38 G C 0.995 175.880 174.900 -0.025 0.000 1.076 38 G CA 0.971 46.056 45.100 -0.024 0.000 0.799 38 G HN 0.493 nan 8.290 nan 0.000 0.577 39 K N 0.046 120.427 120.400 -0.033 0.000 2.720 39 K HA 0.391 4.713 4.320 0.004 0.000 0.206 39 K C -0.038 176.526 176.600 -0.060 0.000 1.000 39 K CA 0.497 56.760 56.287 -0.041 0.000 1.067 39 K CB 0.132 32.608 32.500 -0.040 0.000 0.861 39 K HN 0.326 nan 8.250 nan 0.000 0.492 40 V N 0.772 120.656 119.914 -0.049 0.000 3.036 40 V HA 0.168 4.290 4.120 0.004 0.000 0.288 40 V C -1.560 174.537 176.094 0.005 0.000 1.407 40 V CA -0.922 61.335 62.300 -0.071 0.000 0.983 40 V CB 1.925 33.635 31.823 -0.189 0.000 1.128 40 V HN 0.040 nan 8.190 nan 0.000 0.439 41 L N 6.669 127.897 121.223 0.009 0.000 2.326 41 L HA 0.377 4.719 4.340 0.004 0.000 0.278 41 L C -1.414 175.556 176.870 0.165 0.000 1.092 41 L CA -1.509 53.367 54.840 0.059 0.000 0.810 41 L CB 1.540 43.617 42.059 0.031 0.000 1.153 41 L HN 0.486 nan 8.230 nan 0.000 0.439 42 P HA -0.216 nan 4.420 nan 0.000 0.219 42 P C 0.284 177.699 177.300 0.192 0.000 1.151 42 P CA 1.423 64.616 63.100 0.154 0.000 0.850 42 P CB 0.019 31.749 31.700 0.051 0.000 0.784 43 N N -2.507 116.291 118.700 0.162 0.000 2.328 43 N HA 0.021 4.764 4.740 0.004 0.000 0.247 43 N C -0.338 175.260 175.510 0.147 0.000 1.165 43 N CA -0.116 53.020 53.050 0.144 0.000 0.873 43 N CB -0.618 37.914 38.487 0.076 0.000 1.125 43 N HN 0.019 nan 8.380 nan 0.000 0.513 44 D N 2.325 122.830 120.400 0.175 0.000 2.383 44 D HA 0.066 4.708 4.640 0.004 0.000 0.252 44 D C -1.364 174.969 176.300 0.054 0.000 1.166 44 D CA -1.284 52.732 54.000 0.027 0.000 0.879 44 D CB 1.820 42.527 40.800 -0.156 0.000 1.164 44 D HN 0.111 nan 8.370 nan 0.000 0.462 45 P HA -0.083 nan 4.420 nan 0.000 0.244 45 P C 1.336 178.640 177.300 0.007 0.000 1.211 45 P CA 0.069 63.195 63.100 0.043 0.000 0.760 45 P CB 0.429 32.145 31.700 0.026 0.000 0.961 46 V N -0.776 119.080 119.914 -0.097 0.000 2.548 46 V HA -0.092 4.031 4.120 0.004 0.000 0.249 46 V C 0.865 176.927 176.094 -0.053 0.000 1.055 46 V CA 0.940 63.156 62.300 -0.141 0.000 1.065 46 V CB -0.892 30.760 31.823 -0.285 0.000 0.681 46 V HN -0.166 nan 8.190 nan 0.000 0.462 47 F N 0.637 120.606 119.950 0.032 0.000 2.518 47 F HA 0.314 4.843 4.527 0.004 0.000 0.359 47 F C 0.468 176.272 175.800 0.006 0.000 1.118 47 F CA -0.186 57.841 58.000 0.045 0.000 1.287 47 F CB 0.002 39.036 39.000 0.057 0.000 1.132 47 F HN -0.072 nan 8.300 nan 0.000 0.587 48 L N 3.255 124.600 121.223 0.204 0.000 2.350 48 L HA 0.247 4.590 4.340 0.004 0.000 0.275 48 L C 0.461 177.336 176.870 0.009 0.000 1.099 48 L CA -0.721 54.145 54.840 0.044 0.000 0.808 48 L CB 0.649 42.695 42.059 -0.021 0.000 1.149 48 L HN 0.488 nan 8.230 nan 0.000 0.442 49 E N 2.869 123.023 120.200 -0.077 0.000 2.349 49 E HA 0.156 4.509 4.350 0.004 0.000 0.265 49 E C -1.684 174.843 176.600 -0.121 0.000 1.064 49 E CA -1.770 54.586 56.400 -0.074 0.000 0.886 49 E CB 1.163 30.827 29.700 -0.061 0.000 1.036 49 E HN 0.305 nan 8.360 nan 0.000 0.413 50 P HA -0.229 nan 4.420 nan 0.000 0.215 50 P C 1.376 178.656 177.300 -0.033 0.000 1.163 50 P CA 1.754 64.843 63.100 -0.017 0.000 0.894 50 P CB -0.129 31.588 31.700 0.027 0.000 0.791 51 H N 0.206 119.278 119.070 0.004 0.000 2.390 51 H HA -0.147 4.412 4.556 0.005 0.000 0.298 51 H C 1.385 176.713 175.328 -0.000 0.000 1.106 51 H CA 1.680 57.729 56.048 0.001 0.000 1.297 51 H CB -0.745 29.016 29.762 -0.002 0.000 1.375 51 H HN 0.235 nan 8.280 nan 0.000 0.509 52 E N 0.811 120.590 120.200 -0.702 0.000 2.107 52 E HA -0.104 4.249 4.350 0.004 0.000 0.191 52 E C 2.319 178.815 176.600 -0.173 0.000 0.982 52 E CA 0.662 56.812 56.400 -0.417 0.000 0.809 52 E CB 0.086 29.545 29.700 -0.402 0.000 0.756 52 E HN 0.653 nan 8.360 nan 0.000 0.459 53 E N 0.578 120.692 120.200 -0.144 0.000 2.058 53 E HA -0.244 4.109 4.350 0.004 0.000 0.194 53 E C 2.075 178.641 176.600 -0.057 0.000 0.997 53 E CA 1.207 57.547 56.400 -0.100 0.000 0.801 53 E CB -0.144 29.504 29.700 -0.087 0.000 0.746 53 E HN 0.129 nan 8.360 nan 0.000 0.450 54 M N 0.777 120.363 119.600 -0.024 0.000 2.073 54 M HA -0.188 4.295 4.480 0.004 0.000 0.258 54 M C 2.234 178.565 176.300 0.052 0.000 1.070 54 M CA 1.871 57.189 55.300 0.031 0.000 1.103 54 M CB -0.677 31.952 32.600 0.049 0.000 1.321 54 M HN -0.027 nan 8.290 nan 0.000 0.405 55 T N 0.724 115.295 114.554 0.028 0.000 2.665 55 T HA -0.150 4.202 4.350 0.004 0.000 0.268 55 T C 1.661 176.409 174.700 0.080 0.000 1.035 55 T CA 1.641 63.763 62.100 0.036 0.000 1.151 55 T CB -0.418 68.455 68.868 0.008 0.000 0.862 55 T HN 0.225 nan 8.240 nan 0.000 0.438 56 L N 0.734 121.997 121.223 0.066 0.000 2.079 56 L HA -0.066 4.276 4.340 0.004 0.000 0.210 56 L C 2.719 179.787 176.870 0.330 0.000 1.081 56 L CA 1.170 56.110 54.840 0.167 0.000 0.752 56 L CB -1.329 40.791 42.059 0.102 0.000 0.896 56 L HN 0.419 nan 8.230 nan 0.000 0.433 57 C N -1.013 118.414 119.300 0.212 0.000 2.457 57 C HA -0.119 4.344 4.460 0.004 0.000 0.278 57 C C 2.679 177.859 174.990 0.317 0.000 1.309 57 C CA 0.257 59.474 59.018 0.332 0.000 1.735 57 C CB -0.551 27.313 27.740 0.206 0.000 1.992 57 C HN 0.478 nan 8.230 nan 0.000 0.493 58 K N -0.210 120.321 120.400 0.217 0.000 2.057 58 K HA -0.195 4.128 4.320 0.004 0.000 0.207 58 K C 1.938 178.611 176.600 0.121 0.000 1.049 58 K CA 1.719 58.118 56.287 0.186 0.000 0.931 58 K CB -0.420 32.181 32.500 0.168 0.000 0.714 58 K HN 0.637 nan 8.250 nan 0.000 0.440 59 Y N 0.294 120.582 120.300 -0.020 0.000 2.181 59 Y HA -0.294 4.258 4.550 0.003 0.000 0.288 59 Y C 1.848 177.577 175.900 -0.285 0.000 1.146 59 Y CA 1.560 59.559 58.100 -0.168 0.000 1.164 59 Y CB -0.231 38.078 38.460 -0.252 0.000 0.982 59 Y HN 0.026 nan 8.280 nan 0.000 0.515 60 Y N 0.381 120.693 120.300 0.020 0.000 2.263 60 Y HA -0.129 4.424 4.550 0.004 0.000 0.292 60 Y C 2.586 178.231 175.900 -0.425 0.000 1.130 60 Y CA 1.652 59.654 58.100 -0.163 0.000 1.179 60 Y CB -0.592 37.905 38.460 0.062 0.000 0.998 60 Y HN 0.266 nan 8.280 nan 0.000 0.532 61 E N 0.570 120.602 120.200 -0.279 0.000 2.110 61 E HA -0.211 4.142 4.350 0.004 0.000 0.193 61 E C 1.888 178.339 176.600 -0.249 0.000 0.988 61 E CA 1.414 57.599 56.400 -0.360 0.000 0.804 61 E CB 0.033 29.645 29.700 -0.147 0.000 0.745 61 E HN 0.364 nan 8.360 nan 0.000 0.458 62 K N 0.012 120.274 120.400 -0.229 0.000 2.057 62 K HA -0.062 4.261 4.320 0.004 0.000 0.206 62 K C 2.327 178.773 176.600 -0.257 0.000 1.050 62 K CA 0.738 56.891 56.287 -0.223 0.000 0.935 62 K CB -0.092 32.284 32.500 -0.208 0.000 0.715 62 K HN 0.064 nan 8.250 nan 0.000 0.439 63 R N 0.895 121.168 120.500 -0.379 0.000 2.120 63 R HA -0.114 4.228 4.340 0.004 0.000 0.234 63 R C 2.294 178.518 176.300 -0.126 0.000 1.123 63 R CA 0.767 56.691 56.100 -0.293 0.000 0.975 63 R CB -0.380 29.692 30.300 -0.380 0.000 0.866 63 R HN 0.147 nan 8.270 nan 0.000 0.446 64 L N 0.958 122.083 121.223 -0.164 0.000 2.056 64 L HA -0.094 4.248 4.340 0.004 0.000 0.207 64 L C 2.010 178.866 176.870 -0.023 0.000 1.078 64 L CA 1.540 56.314 54.840 -0.111 0.000 0.749 64 L CB -0.480 41.429 42.059 -0.251 0.000 0.901 64 L HN 0.075 nan 8.230 nan 0.000 0.433 65 L N -0.679 120.496 121.223 -0.081 0.000 2.056 65 L HA -0.185 4.157 4.340 0.004 0.000 0.207 65 L C 2.516 179.362 176.870 -0.040 0.000 1.078 65 L CA 1.416 56.215 54.840 -0.067 0.000 0.749 65 L CB -0.578 41.422 42.059 -0.098 0.000 0.901 65 L HN 0.346 nan 8.230 nan 0.000 0.433 66 E N -0.188 119.989 120.200 -0.037 0.000 2.038 66 E HA -0.275 4.077 4.350 0.004 0.000 0.195 66 E C 2.031 178.651 176.600 0.034 0.000 1.000 66 E CA 1.551 57.939 56.400 -0.020 0.000 0.803 66 E CB -0.315 29.364 29.700 -0.035 0.000 0.750 66 E HN 0.313 nan 8.360 nan 0.000 0.448 67 F N 1.663 121.573 119.950 -0.066 0.000 2.063 67 F HA -0.321 4.206 4.527 -0.001 0.000 0.298 67 F C 2.250 178.046 175.800 -0.006 0.000 1.109 67 F CA 1.563 59.545 58.000 -0.029 0.000 1.212 67 F CB -0.487 38.494 39.000 -0.031 0.000 0.973 67 F HN 0.057 nan 8.300 nan 0.000 0.480 68 C N 0.076 119.381 119.300 0.007 0.000 2.425 68 C HA -0.160 4.302 4.460 0.004 0.000 0.277 68 C C 3.260 178.171 174.990 -0.131 0.000 1.280 68 C CA 1.317 60.248 59.018 -0.144 0.000 1.744 68 C CB -1.658 26.017 27.740 -0.109 0.000 1.989 68 C HN 0.745 nan 8.230 nan 0.000 0.491 69 S N 0.772 116.415 115.700 -0.095 0.000 2.356 69 S HA -0.127 4.345 4.470 0.004 0.000 0.223 69 S C 1.652 176.199 174.600 -0.088 0.000 1.032 69 S CA 1.965 60.111 58.200 -0.089 0.000 1.005 69 S CB -0.664 62.493 63.200 -0.072 0.000 0.867 69 S HN 0.386 nan 8.310 nan 0.000 0.449 70 V N 0.618 120.469 119.914 -0.105 0.000 3.306 70 V HA 0.252 4.374 4.120 0.004 0.000 0.264 70 V C 0.856 176.846 176.094 -0.174 0.000 1.149 70 V CA 0.159 62.385 62.300 -0.123 0.000 1.143 70 V CB -1.199 30.555 31.823 -0.116 0.000 0.767 70 V HN 0.576 nan 8.190 nan 0.000 0.476 71 F N 1.762 121.477 119.950 -0.392 0.000 2.440 71 F HA -0.059 4.469 4.527 0.002 0.000 0.379 71 F C 1.515 177.175 175.800 -0.233 0.000 1.061 71 F CA 0.299 58.035 58.000 -0.440 0.000 1.026 71 F CB 0.098 38.798 39.000 -0.500 0.000 0.967 71 F HN -0.058 nan 8.300 nan 0.000 0.547 72 K N 5.341 125.471 120.400 -0.450 0.000 2.032 72 K HA -0.141 4.182 4.320 0.004 0.000 0.218 72 K C -1.526 174.991 176.600 -0.138 0.000 1.054 72 K CA 1.484 57.609 56.287 -0.269 0.000 0.941 72 K CB -1.140 31.192 32.500 -0.281 0.000 0.720 72 K HN 0.335 nan 8.250 nan 0.000 0.449 73 P HA 0.147 nan 4.420 nan 0.000 0.256 73 P C -1.493 176.017 177.300 0.349 0.000 1.688 73 P CA -0.076 63.097 63.100 0.123 0.000 1.162 73 P CB 0.590 32.388 31.700 0.163 0.000 1.870 74 A N 4.429 127.342 122.820 0.155 0.000 2.407 74 A HA -0.178 4.144 4.320 0.004 0.000 0.303 74 A C 0.524 178.097 177.584 -0.019 0.000 0.910 74 A CA 0.494 52.572 52.037 0.068 0.000 1.219 74 A CB -0.891 18.116 19.000 0.012 0.000 0.726 74 A HN 0.557 nan 8.150 nan 0.000 0.375 75 M N 6.599 126.109 119.600 -0.150 0.000 2.120 75 M HA 0.307 4.789 4.480 0.004 0.000 0.354 75 M C -1.891 174.078 176.300 -0.552 0.000 1.287 75 M CA -1.913 53.028 55.300 -0.600 0.000 1.103 75 M CB 0.840 33.137 32.600 -0.504 0.000 1.623 75 M HN 0.511 nan 8.290 nan 0.000 0.471 76 P HA 0.061 nan 4.420 nan 0.000 0.269 76 P C -0.401 176.641 177.300 -0.430 0.000 1.215 76 P CA 0.046 62.883 63.100 -0.438 0.000 0.780 76 P CB 0.554 32.031 31.700 -0.373 0.000 0.898 77 R N 0.908 121.142 120.500 -0.444 0.000 2.193 77 R HA -0.102 4.240 4.340 0.004 0.000 0.229 77 R C 2.335 178.220 176.300 -0.693 0.000 1.110 77 R CA 1.735 57.440 56.100 -0.659 0.000 0.988 77 R CB -0.298 29.441 30.300 -0.936 0.000 0.871 77 R HN 0.665 nan 8.270 nan 0.000 0.458 78 S N -0.387 115.068 115.700 -0.408 0.000 2.368 78 S HA -0.089 4.384 4.470 0.004 0.000 0.224 78 S C 2.027 176.532 174.600 -0.158 0.000 1.029 78 S CA 1.145 59.244 58.200 -0.168 0.000 0.988 78 S CB -0.408 62.744 63.200 -0.079 0.000 0.838 78 S HN 0.051 nan 8.310 nan 0.000 0.462 79 V N 2.016 121.791 119.914 -0.231 0.000 2.261 79 V HA -0.142 3.980 4.120 0.004 0.000 0.246 79 V C 2.744 178.724 176.094 -0.190 0.000 1.047 79 V CA 1.819 63.992 62.300 -0.212 0.000 1.015 79 V CB -0.832 30.805 31.823 -0.310 0.000 0.642 79 V HN 0.495 nan 8.190 nan 0.000 0.446 80 V N 0.956 120.735 119.914 -0.225 0.000 2.392 80 V HA -0.191 3.932 4.120 0.004 0.000 0.249 80 V C 2.596 178.650 176.094 -0.066 0.000 1.059 80 V CA 2.153 64.359 62.300 -0.156 0.000 1.051 80 V CB -1.598 30.113 31.823 -0.187 0.000 0.658 80 V HN 0.605 nan 8.190 nan 0.000 0.455 81 G N -0.340 108.453 108.800 -0.013 0.000 2.404 81 G HA2 -0.221 3.742 3.960 0.004 0.000 0.215 81 G HA3 -0.221 3.742 3.960 0.004 0.000 0.215 81 G C 1.688 176.608 174.900 0.034 0.000 1.174 81 G CA 1.455 46.672 45.100 0.195 0.000 0.780 81 G HN 0.447 nan 8.290 nan 0.000 0.537 82 T N 1.859 116.343 114.554 -0.117 0.000 2.652 82 T HA -0.094 4.258 4.350 0.004 0.000 0.267 82 T C 2.828 177.166 174.700 -0.603 0.000 1.039 82 T CA 1.914 63.784 62.100 -0.382 0.000 1.153 82 T CB -0.582 68.056 68.868 -0.383 0.000 0.863 82 T HN 0.385 nan 8.240 nan 0.000 0.428 83 A N 0.684 123.294 122.820 -0.350 0.000 1.903 83 A HA -0.210 4.112 4.320 0.004 0.000 0.219 83 A C 2.727 180.303 177.584 -0.015 0.000 1.191 83 A CA 2.019 53.967 52.037 -0.149 0.000 0.638 83 A CB -1.435 17.562 19.000 -0.006 0.000 0.823 83 A HN 0.677 nan 8.150 nan 0.000 0.451 84 C N -1.919 117.381 119.300 0.000 0.000 2.435 84 C HA -0.054 4.408 4.460 0.004 0.000 0.279 84 C C 2.688 177.774 174.990 0.160 0.000 1.321 84 C CA 1.412 60.483 59.018 0.088 0.000 1.752 84 C CB -1.163 26.604 27.740 0.044 0.000 1.959 84 C HN 0.722 nan 8.230 nan 0.000 0.500 85 M N -0.201 119.445 119.600 0.077 0.000 2.117 85 M HA -0.106 4.376 4.480 0.004 0.000 0.262 85 M C 1.898 178.281 176.300 0.139 0.000 1.065 85 M CA 1.905 57.262 55.300 0.095 0.000 1.114 85 M CB -0.591 31.994 32.600 -0.025 0.000 1.361 85 M HN 0.373 nan 8.290 nan 0.000 0.408 86 Y N -0.759 119.567 120.300 0.043 0.000 2.089 86 Y HA -0.208 4.343 4.550 0.003 0.000 0.282 86 Y C 2.329 178.268 175.900 0.065 0.000 1.139 86 Y CA 1.424 59.519 58.100 -0.008 0.000 1.123 86 Y CB -1.690 36.776 38.460 0.010 0.000 0.980 86 Y HN 0.293 nan 8.280 nan 0.000 0.493 87 F N 0.859 120.937 119.950 0.214 0.000 2.115 87 F HA -0.292 4.236 4.527 0.002 0.000 0.300 87 F C 2.237 178.208 175.800 0.285 0.000 1.092 87 F CA 1.982 60.105 58.000 0.204 0.000 1.245 87 F CB -0.222 38.894 39.000 0.193 0.000 0.995 87 F HN -0.045 nan 8.300 nan 0.000 0.481 88 K N -0.297 120.335 120.400 0.386 0.000 2.001 88 K HA -0.133 4.190 4.320 0.004 0.000 0.208 88 K C 2.178 178.882 176.600 0.173 0.000 1.048 88 K CA 1.512 57.971 56.287 0.287 0.000 0.932 88 K CB -0.205 32.438 32.500 0.237 0.000 0.715 88 K HN 0.235 nan 8.250 nan 0.000 0.437 89 R N -0.090 120.462 120.500 0.086 0.000 2.120 89 R HA -0.133 4.210 4.340 0.004 0.000 0.234 89 R C 2.253 178.568 176.300 0.025 0.000 1.123 89 R CA 1.184 57.260 56.100 -0.040 0.000 0.975 89 R CB -0.466 29.514 30.300 -0.532 0.000 0.866 89 R HN 0.200 nan 8.270 nan 0.000 0.446 90 F N 1.010 120.842 119.950 -0.197 0.000 2.069 90 F HA -0.244 4.287 4.527 0.007 0.000 0.298 90 F C 1.560 177.151 175.800 -0.349 0.000 1.113 90 F CA 1.509 59.299 58.000 -0.350 0.000 1.214 90 F CB -0.353 38.271 39.000 -0.627 0.000 0.978 90 F HN -0.102 nan 8.300 nan 0.000 0.474 91 Y N -0.213 120.126 120.300 0.065 0.000 2.632 91 Y HA -0.041 4.511 4.550 0.003 0.000 0.301 91 Y C 1.775 177.656 175.900 -0.032 0.000 1.172 91 Y CA 0.100 58.183 58.100 -0.027 0.000 1.328 91 Y CB -0.681 37.762 38.460 -0.028 0.000 1.016 91 Y HN 0.107 nan 8.280 nan 0.000 0.529 92 L N 0.311 121.591 121.223 0.096 0.000 2.291 92 L HA -0.085 4.257 4.340 0.004 0.000 0.214 92 L C 0.490 177.383 176.870 0.039 0.000 1.120 92 L CA 1.360 56.244 54.840 0.073 0.000 0.799 92 L CB -0.327 41.804 42.059 0.120 0.000 0.925 92 L HN 0.352 nan 8.230 nan 0.000 0.446 93 N N -1.152 117.540 118.700 -0.014 0.000 2.622 93 N HA 0.209 4.952 4.740 0.004 0.000 0.293 93 N C -0.809 174.617 175.510 -0.140 0.000 1.788 93 N CA -0.143 52.879 53.050 -0.046 0.000 0.860 93 N CB 0.544 39.019 38.487 -0.020 0.000 1.388 93 N HN 0.085 nan 8.380 nan 0.000 0.496 94 N N 0.339 118.965 118.700 -0.124 0.000 2.636 94 N HA 0.108 4.851 4.740 0.004 0.000 0.261 94 N C -1.691 173.878 175.510 0.098 0.000 1.195 94 N CA -0.264 52.702 53.050 -0.141 0.000 0.902 94 N CB 2.682 40.765 38.487 -0.673 0.000 1.627 94 N HN 0.060 nan 8.380 nan 0.000 0.491 95 S N 0.431 116.175 115.700 0.072 0.000 2.508 95 S HA 0.276 4.748 4.470 0.004 0.000 0.284 95 S C 1.217 175.864 174.600 0.078 0.000 1.192 95 S CA -0.425 57.785 58.200 0.016 0.000 1.070 95 S CB 1.328 64.421 63.200 -0.177 0.000 1.004 95 S HN 0.332 nan 8.310 nan 0.000 0.493 96 V N 6.144 126.062 119.914 0.008 0.000 2.594 96 V HA -0.137 3.985 4.120 0.004 0.000 0.253 96 V C 1.997 178.048 176.094 -0.070 0.000 1.069 96 V CA 1.970 64.231 62.300 -0.066 0.000 1.082 96 V CB -0.508 31.152 31.823 -0.271 0.000 0.680 96 V HN 0.940 nan 8.190 nan 0.000 0.469 97 M N -0.999 118.416 119.600 -0.307 0.000 2.254 97 M HA -0.137 4.345 4.480 0.004 0.000 0.265 97 M C 2.085 177.796 176.300 -0.981 0.000 1.066 97 M CA 1.834 56.769 55.300 -0.608 0.000 1.123 97 M CB -0.184 31.926 32.600 -0.815 0.000 1.388 97 M HN 0.394 nan 8.290 nan 0.000 0.425 98 E N -0.387 119.266 120.200 -0.911 0.000 2.042 98 E HA -0.061 4.291 4.350 0.004 0.000 0.189 98 E C -0.535 175.863 176.600 -0.336 0.000 0.974 98 E CA 0.651 56.575 56.400 -0.794 0.000 0.806 98 E CB 0.474 29.653 29.700 -0.867 0.000 0.769 98 E HN 0.325 nan 8.360 nan 0.000 0.451 99 Y N 0.036 120.528 120.300 0.320 0.000 2.328 99 Y HA 0.278 4.830 4.550 0.003 0.000 0.333 99 Y C -0.737 175.411 175.900 0.412 0.000 0.958 99 Y CA -0.995 57.411 58.100 0.509 0.000 1.167 99 Y CB 0.912 39.728 38.460 0.593 0.000 1.151 99 Y HN 0.071 nan 8.280 nan 0.000 0.470 100 H N 5.999 125.224 119.070 0.259 0.000 3.004 100 H HA 0.053 4.614 4.556 0.008 0.000 0.316 100 H C -1.423 173.848 175.328 -0.095 0.000 1.014 100 H CA -1.314 54.657 56.048 -0.130 0.000 1.454 100 H CB 1.185 30.657 29.762 -0.484 0.000 1.472 100 H HN 0.415 nan 8.280 nan 0.000 0.571 101 P HA -0.174 nan 4.420 nan 0.000 0.228 101 P C 1.495 178.717 177.300 -0.130 0.000 1.151 101 P CA 0.707 63.814 63.100 0.012 0.000 0.770 101 P CB 0.253 31.840 31.700 -0.189 0.000 0.786 102 R N 0.595 121.000 120.500 -0.159 0.000 2.092 102 R HA 0.001 4.343 4.340 0.004 0.000 0.231 102 R C 2.100 178.316 176.300 -0.140 0.000 1.119 102 R CA 1.029 57.015 56.100 -0.191 0.000 0.970 102 R CB -0.818 29.339 30.300 -0.238 0.000 0.864 102 R HN 0.247 nan 8.270 nan 0.000 0.440 103 I N 0.278 120.730 120.570 -0.197 0.000 2.494 103 I HA -0.170 4.003 4.170 0.004 0.000 0.250 103 I C 2.106 178.053 176.117 -0.282 0.000 1.112 103 I CA 0.311 61.426 61.300 -0.307 0.000 1.438 103 I CB -0.128 37.547 38.000 -0.541 0.000 1.111 103 I HN -0.001 nan 8.210 nan 0.000 0.431 104 I N 0.834 121.273 120.570 -0.218 0.000 2.286 104 I HA -0.295 3.878 4.170 0.004 0.000 0.248 104 I C 2.541 178.675 176.117 0.029 0.000 1.115 104 I CA 1.694 62.852 61.300 -0.236 0.000 1.392 104 I CB -0.809 36.946 38.000 -0.410 0.000 1.065 104 I HN 0.387 nan 8.210 nan 0.000 0.418 105 M N 0.644 120.402 119.600 0.262 0.000 2.065 105 M HA -0.239 4.244 4.480 0.004 0.000 0.259 105 M C 2.259 178.608 176.300 0.082 0.000 1.069 105 M CA 2.030 57.498 55.300 0.280 0.000 1.110 105 M CB -0.260 32.392 32.600 0.086 0.000 1.328 105 M HN 0.112 nan 8.290 nan 0.000 0.405 106 L N -0.070 121.138 121.223 -0.026 0.000 2.131 106 L HA -0.168 4.174 4.340 0.004 0.000 0.210 106 L C 2.314 179.223 176.870 0.064 0.000 1.092 106 L CA 1.503 56.336 54.840 -0.012 0.000 0.759 106 L CB -0.929 41.082 42.059 -0.079 0.000 0.903 106 L HN 0.431 nan 8.230 nan 0.000 0.435 107 T N -1.382 113.157 114.554 -0.026 0.000 2.821 107 T HA -0.167 4.186 4.350 0.004 0.000 0.267 107 T C 2.032 176.777 174.700 0.075 0.000 1.046 107 T CA 1.327 63.406 62.100 -0.035 0.000 1.139 107 T CB -0.367 68.428 68.868 -0.121 0.000 0.871 107 T HN 0.393 nan 8.240 nan 0.000 0.454 108 C N 1.688 121.063 119.300 0.124 0.000 2.425 108 C HA 0.094 4.557 4.460 0.004 0.000 0.277 108 C C 3.212 178.389 174.990 0.311 0.000 1.280 108 C CA 0.339 59.521 59.018 0.273 0.000 1.744 108 C CB -1.427 26.515 27.740 0.337 0.000 1.989 108 C HN 0.658 nan 8.230 nan 0.000 0.491 109 A N -0.067 122.930 122.820 0.294 0.000 1.858 109 A HA -0.169 4.153 4.320 0.004 0.000 0.216 109 A C 1.957 179.795 177.584 0.423 0.000 1.190 109 A CA 1.669 53.933 52.037 0.380 0.000 0.617 109 A CB -0.958 18.389 19.000 0.577 0.000 0.827 109 A HN 0.498 nan 8.150 nan 0.000 0.443 110 F N 0.157 120.180 119.950 0.121 0.000 2.069 110 F HA -0.196 4.338 4.527 0.012 0.000 0.298 110 F C 1.970 177.758 175.800 -0.021 0.000 1.113 110 F CA 1.968 59.820 58.000 -0.247 0.000 1.214 110 F CB -0.331 38.258 39.000 -0.685 0.000 0.978 110 F HN 0.217 nan 8.300 nan 0.000 0.474 111 L N 0.716 122.038 121.223 0.165 0.000 2.042 111 L HA -0.113 4.230 4.340 0.004 0.000 0.210 111 L C 2.376 179.335 176.870 0.147 0.000 1.076 111 L CA 2.125 57.033 54.840 0.115 0.000 0.749 111 L CB -1.404 40.694 42.059 0.065 0.000 0.893 111 L HN 0.174 nan 8.230 nan 0.000 0.432 112 A N -1.432 121.543 122.820 0.259 0.000 1.933 112 A HA -0.219 4.103 4.320 0.004 0.000 0.218 112 A C 2.393 180.018 177.584 0.067 0.000 1.175 112 A CA 1.712 53.864 52.037 0.192 0.000 0.628 112 A CB -1.450 17.587 19.000 0.061 0.000 0.814 112 A HN 0.635 nan 8.150 nan 0.000 0.444 113 C N -0.272 119.047 119.300 0.031 0.000 2.413 113 C HA -0.083 4.380 4.460 0.004 0.000 0.276 113 C C 2.751 177.711 174.990 -0.050 0.000 1.248 113 C CA 1.207 60.261 59.018 0.059 0.000 1.742 113 C CB -0.767 26.998 27.740 0.042 0.000 2.017 113 C HN 0.512 nan 8.230 nan 0.000 0.481 114 K N 0.798 121.079 120.400 -0.199 0.000 2.026 114 K HA -0.068 4.255 4.320 0.004 0.000 0.208 114 K C 2.025 178.610 176.600 -0.025 0.000 1.048 114 K CA 1.037 57.233 56.287 -0.152 0.000 0.929 114 K CB -1.052 31.340 32.500 -0.179 0.000 0.713 114 K HN 0.408 nan 8.250 nan 0.000 0.439 115 V N 2.201 122.132 119.914 0.028 0.000 2.287 115 V HA -0.224 3.898 4.120 0.004 0.000 0.248 115 V C 1.334 177.462 176.094 0.057 0.000 1.053 115 V CA 2.007 64.349 62.300 0.070 0.000 1.027 115 V CB -0.439 31.476 31.823 0.152 0.000 0.646 115 V HN 0.226 nan 8.190 nan 0.000 0.447 116 D N -0.661 119.772 120.400 0.054 0.000 2.336 116 D HA 0.047 4.690 4.640 0.004 0.000 0.229 116 D C 0.939 177.281 176.300 0.070 0.000 1.061 116 D CA 0.196 54.225 54.000 0.049 0.000 0.875 116 D CB -0.289 40.527 40.800 0.026 0.000 0.904 116 D HN 0.616 nan 8.370 nan 0.000 0.525 117 E N -0.712 119.523 120.200 0.059 0.000 2.586 117 E HA -0.266 4.086 4.350 0.004 0.000 0.259 117 E C -0.212 176.447 176.600 0.099 0.000 1.107 117 E CA -0.078 56.352 56.400 0.050 0.000 0.754 117 E CB -1.781 27.943 29.700 0.041 0.000 1.335 117 E HN 0.257 nan 8.360 nan 0.000 0.411 118 F N 2.115 122.040 119.950 -0.042 0.000 2.502 118 F HA 0.192 4.722 4.527 0.005 0.000 0.371 118 F C 0.725 176.514 175.800 -0.017 0.000 1.083 118 F CA -1.232 56.748 58.000 -0.034 0.000 1.174 118 F CB 0.251 39.218 39.000 -0.055 0.000 1.096 118 F HN -0.112 nan 8.300 nan 0.000 0.545 119 N N 5.384 123.869 118.700 -0.359 0.000 2.484 119 N HA 0.174 4.916 4.740 0.004 0.000 0.295 119 N C -1.357 173.793 175.510 -0.599 0.000 1.240 119 N CA 0.136 52.953 53.050 -0.387 0.000 1.085 119 N CB -0.097 38.279 38.487 -0.186 0.000 1.465 119 N HN 0.440 nan 8.380 nan 0.000 0.496 120 V N 2.089 121.708 119.914 -0.492 0.000 2.733 120 V HA 0.447 4.569 4.120 0.004 0.000 0.306 120 V C -0.332 175.743 176.094 -0.031 0.000 1.084 120 V CA -0.684 61.450 62.300 -0.276 0.000 0.905 120 V CB 1.880 33.542 31.823 -0.270 0.000 1.010 120 V HN 0.660 nan 8.190 nan 0.000 0.424 121 S N 3.756 119.493 115.700 0.062 0.000 2.632 121 S HA 0.313 4.786 4.470 0.004 0.000 0.267 121 S C 1.386 176.173 174.600 0.311 0.000 1.276 121 S CA 0.156 58.443 58.200 0.144 0.000 0.998 121 S CB 1.537 64.793 63.200 0.093 0.000 0.953 121 S HN 1.189 nan 8.310 nan 0.000 0.547 122 S N 1.439 117.359 115.700 0.367 0.000 2.368 122 S HA -0.039 4.434 4.470 0.004 0.000 0.225 122 S C -0.788 173.973 174.600 0.268 0.000 1.030 122 S CA 1.085 59.509 58.200 0.374 0.000 0.999 122 S CB -1.972 61.270 63.200 0.071 0.000 0.844 122 S HN 0.773 nan 8.310 nan 0.000 0.459 123 P HA -0.089 nan 4.420 nan 0.000 0.221 123 P C 1.351 178.744 177.300 0.156 0.000 1.150 123 P CA 1.116 64.297 63.100 0.134 0.000 0.800 123 P CB -0.101 31.646 31.700 0.078 0.000 0.787 124 Q N -1.187 118.717 119.800 0.173 0.000 2.016 124 Q HA -0.145 4.197 4.340 0.004 0.000 0.200 124 Q C 2.199 178.301 176.000 0.170 0.000 0.978 124 Q CA 1.106 56.978 55.803 0.115 0.000 0.833 124 Q CB -0.685 28.112 28.738 0.098 0.000 0.895 124 Q HN 0.159 nan 8.270 nan 0.000 0.427 125 F N 1.790 121.899 119.950 0.265 0.000 2.011 125 F HA -0.269 4.257 4.527 -0.002 0.000 0.296 125 F C 2.247 178.300 175.800 0.422 0.000 1.144 125 F CA 1.938 60.264 58.000 0.542 0.000 1.185 125 F CB -0.630 38.759 39.000 0.647 0.000 0.961 125 F HN -0.042 nan 8.300 nan 0.000 0.485 126 V N -0.688 119.675 119.914 0.748 0.000 2.867 126 V HA -0.031 4.092 4.120 0.004 0.000 0.260 126 V C 2.281 178.526 176.094 0.251 0.000 1.099 126 V CA 1.576 64.171 62.300 0.491 0.000 1.122 126 V CB -2.010 29.990 31.823 0.295 0.000 0.708 126 V HN 0.467 nan 8.190 nan 0.000 0.490 127 G N 0.562 109.458 108.800 0.160 0.000 2.498 127 G HA2 -0.191 3.771 3.960 0.004 0.000 0.219 127 G HA3 -0.191 3.771 3.960 0.004 0.000 0.219 127 G C 1.288 176.166 174.900 -0.036 0.000 1.119 127 G CA 0.712 45.835 45.100 0.037 0.000 0.766 127 G HN 0.597 nan 8.290 nan 0.000 0.552 128 N N 0.072 118.722 118.700 -0.083 0.000 2.461 128 N HA 0.106 4.848 4.740 0.004 0.000 0.188 128 N C 0.168 175.704 175.510 0.042 0.000 1.134 128 N CA 0.102 53.037 53.050 -0.191 0.000 0.878 128 N CB 0.336 38.471 38.487 -0.588 0.000 0.972 128 N HN 0.284 nan 8.380 nan 0.000 0.456 129 L N 0.942 122.259 121.223 0.157 0.000 2.334 129 L HA 0.339 4.682 4.340 0.004 0.000 0.277 129 L C 0.403 177.326 176.870 0.089 0.000 1.075 129 L CA -0.699 54.253 54.840 0.186 0.000 0.804 129 L CB 1.110 43.280 42.059 0.187 0.000 1.174 129 L HN -0.276 nan 8.230 nan 0.000 0.438 130 R N 2.211 122.757 120.500 0.076 0.000 3.701 130 R HA 0.263 4.606 4.340 0.004 0.000 0.210 130 R C -0.845 175.477 176.300 0.037 0.000 1.598 130 R CA 0.065 56.190 56.100 0.042 0.000 1.427 130 R CB -0.266 30.055 30.300 0.034 0.000 1.339 130 R HN 0.533 nan 8.270 nan 0.000 0.720 131 E N -0.447 119.775 120.200 0.036 0.000 2.433 131 E HA 0.234 4.586 4.350 0.004 0.000 0.278 131 E C -0.644 175.970 176.600 0.022 0.000 0.976 131 E CA -0.860 55.557 56.400 0.028 0.000 0.793 131 E CB 1.766 31.485 29.700 0.031 0.000 1.311 131 E HN 0.353 nan 8.360 nan 0.000 0.460 132 S N 0.492 116.201 115.700 0.016 0.000 2.572 132 S HA 0.061 4.533 4.470 0.004 0.000 0.267 132 S C -1.880 172.729 174.600 0.016 0.000 1.361 132 S CA -0.760 57.447 58.200 0.013 0.000 1.009 132 S CB 0.448 63.654 63.200 0.009 0.000 0.888 132 S HN 0.266 nan 8.310 nan 0.000 0.553 133 P HA -0.093 nan 4.420 nan 0.000 0.216 133 P C 1.455 178.764 177.300 0.015 0.000 1.153 133 P CA 1.186 64.296 63.100 0.015 0.000 0.858 133 P CB -0.098 31.609 31.700 0.011 0.000 0.789 134 L N -1.521 119.709 121.223 0.011 0.000 2.141 134 L HA -0.049 4.294 4.340 0.004 0.000 0.209 134 L C 2.634 179.509 176.870 0.008 0.000 1.094 134 L CA 1.660 56.504 54.840 0.008 0.000 0.763 134 L CB -1.631 40.431 42.059 0.005 0.000 0.908 134 L HN 0.092 nan 8.230 nan 0.000 0.437 135 G N -0.359 108.447 108.800 0.010 0.000 2.418 135 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 135 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 135 G C 1.515 176.424 174.900 0.015 0.000 1.158 135 G CA 0.421 45.527 45.100 0.009 0.000 0.771 135 G HN 0.407 nan 8.290 nan 0.000 0.545 136 Q N -0.277 119.540 119.800 0.029 0.000 2.079 136 Q HA -0.035 4.308 4.340 0.004 0.000 0.200 136 Q C 2.520 178.541 176.000 0.035 0.000 0.974 136 Q CA 0.952 56.784 55.803 0.049 0.000 0.840 136 Q CB -0.083 28.694 28.738 0.064 0.000 0.898 136 Q HN 0.282 nan 8.270 nan 0.000 0.430 137 E N 1.211 121.423 120.200 0.020 0.000 2.085 137 E HA -0.200 4.153 4.350 0.004 0.000 0.194 137 E C 1.769 178.363 176.600 -0.010 0.000 0.994 137 E CA 1.075 57.478 56.400 0.005 0.000 0.801 137 E CB -0.067 29.635 29.700 0.003 0.000 0.743 137 E HN 0.250 nan 8.360 nan 0.000 0.453 138 K N 0.498 120.893 120.400 -0.008 0.000 2.032 138 K HA -0.146 4.177 4.320 0.004 0.000 0.209 138 K C 2.050 178.629 176.600 -0.035 0.000 1.048 138 K CA 1.499 57.775 56.287 -0.019 0.000 0.927 138 K CB -0.142 32.349 32.500 -0.015 0.000 0.712 138 K HN 0.069 nan 8.250 nan 0.000 0.441 139 A N 1.220 124.023 122.820 -0.028 0.000 1.933 139 A HA -0.162 4.161 4.320 0.004 0.000 0.218 139 A C 2.131 179.668 177.584 -0.078 0.000 1.175 139 A CA 1.496 53.505 52.037 -0.047 0.000 0.628 139 A CB -0.655 18.342 19.000 -0.004 0.000 0.814 139 A HN 0.453 nan 8.150 nan 0.000 0.444 140 L N -0.358 120.825 121.223 -0.066 0.000 2.083 140 L HA -0.203 4.139 4.340 0.004 0.000 0.209 140 L C 2.403 179.181 176.870 -0.154 0.000 1.083 140 L CA 1.976 56.733 54.840 -0.138 0.000 0.752 140 L CB -0.300 41.705 42.059 -0.091 0.000 0.899 140 L HN 0.502 nan 8.230 nan 0.000 0.433 141 E N -0.801 119.344 120.200 -0.091 0.000 2.072 141 E HA -0.260 4.093 4.350 0.004 0.000 0.191 141 E C 2.134 178.700 176.600 -0.057 0.000 0.985 141 E CA 1.428 57.788 56.400 -0.067 0.000 0.801 141 E CB -0.113 29.566 29.700 -0.034 0.000 0.750 141 E HN 0.675 nan 8.360 nan 0.000 0.452 142 Q N 0.283 120.041 119.800 -0.070 0.000 2.167 142 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 142 Q C 2.268 178.217 176.000 -0.085 0.000 0.970 142 Q CA 0.870 56.634 55.803 -0.064 0.000 0.855 142 Q CB -0.063 28.588 28.738 -0.145 0.000 0.911 142 Q HN 0.375 nan 8.270 nan 0.000 0.438 143 I N 0.396 120.865 120.570 -0.167 0.000 2.252 143 I HA -0.236 3.936 4.170 0.004 0.000 0.245 143 I C 2.191 178.216 176.117 -0.154 0.000 1.102 143 I CA 0.499 61.671 61.300 -0.214 0.000 1.385 143 I CB -0.219 37.537 38.000 -0.406 0.000 1.064 143 I HN 0.196 nan 8.210 nan 0.000 0.414 144 L N 1.005 122.133 121.223 -0.158 0.000 2.046 144 L HA -0.197 4.145 4.340 0.004 0.000 0.208 144 L C 2.483 179.342 176.870 -0.017 0.000 1.077 144 L CA 1.908 56.687 54.840 -0.102 0.000 0.747 144 L CB -0.905 41.096 42.059 -0.096 0.000 0.896 144 L HN 0.159 nan 8.230 nan 0.000 0.432 145 E N -0.770 119.460 120.200 0.051 0.000 2.038 145 E HA -0.241 4.111 4.350 0.004 0.000 0.195 145 E C 2.151 178.789 176.600 0.063 0.000 1.000 145 E CA 1.722 58.183 56.400 0.102 0.000 0.803 145 E CB -0.489 29.362 29.700 0.253 0.000 0.750 145 E HN 0.581 nan 8.360 nan 0.000 0.448 146 Y N 1.094 121.326 120.300 -0.113 0.000 2.523 146 Y HA 0.062 4.614 4.550 0.003 0.000 0.279 146 Y C 2.174 177.974 175.900 -0.167 0.000 1.139 146 Y CA -0.041 57.963 58.100 -0.159 0.000 1.296 146 Y CB -0.021 38.319 38.460 -0.201 0.000 1.045 146 Y HN 0.026 nan 8.280 nan 0.000 0.538 147 E N 0.602 120.804 120.200 0.003 0.000 2.035 147 E HA -0.281 4.071 4.350 0.004 0.000 0.204 147 E C 2.224 178.787 176.600 -0.062 0.000 1.025 147 E CA 1.529 57.908 56.400 -0.035 0.000 0.835 147 E CB -0.556 29.130 29.700 -0.023 0.000 0.764 147 E HN 0.401 nan 8.360 nan 0.000 0.457 148 L N 0.908 122.098 121.223 -0.054 0.000 2.042 148 L HA -0.216 4.126 4.340 0.004 0.000 0.210 148 L C 2.725 179.531 176.870 -0.106 0.000 1.076 148 L CA 0.983 55.793 54.840 -0.051 0.000 0.749 148 L CB -0.318 41.728 42.059 -0.021 0.000 0.893 148 L HN 0.191 nan 8.230 nan 0.000 0.432 149 L N -0.060 121.078 121.223 -0.142 0.000 1.990 149 L HA -0.282 4.060 4.340 0.004 0.000 0.213 149 L C 2.366 179.156 176.870 -0.133 0.000 1.072 149 L CA 1.819 56.547 54.840 -0.187 0.000 0.755 149 L CB -0.783 41.068 42.059 -0.346 0.000 0.889 149 L HN 0.222 nan 8.230 nan 0.000 0.432 150 L N -0.759 120.387 121.223 -0.129 0.000 1.971 150 L HA -0.290 4.052 4.340 0.004 0.000 0.215 150 L C 2.599 179.339 176.870 -0.216 0.000 1.072 150 L CA 2.296 57.052 54.840 -0.139 0.000 0.758 150 L CB -0.365 41.558 42.059 -0.227 0.000 0.889 150 L HN 0.375 nan 8.230 nan 0.000 0.433 151 I N -0.563 119.856 120.570 -0.251 0.000 2.248 151 I HA -0.383 3.789 4.170 0.004 0.000 0.248 151 I C 2.572 178.310 176.117 -0.632 0.000 1.107 151 I CA 1.443 62.536 61.300 -0.345 0.000 1.373 151 I CB -0.356 37.531 38.000 -0.189 0.000 1.055 151 I HN 0.476 nan 8.210 nan 0.000 0.418 152 Q N 0.064 119.525 119.800 -0.566 0.000 2.083 152 Q HA -0.193 4.150 4.340 0.004 0.000 0.198 152 Q C 2.190 177.923 176.000 -0.445 0.000 0.969 152 Q CA 1.058 56.432 55.803 -0.716 0.000 0.838 152 Q CB 0.044 28.617 28.738 -0.274 0.000 0.900 152 Q HN 0.403 nan 8.270 nan 0.000 0.436 153 Q N 0.028 119.682 119.800 -0.244 0.000 2.437 153 Q HA -0.036 4.307 4.340 0.004 0.000 0.210 153 Q C 1.257 177.248 176.000 -0.015 0.000 0.972 153 Q CA 0.850 56.574 55.803 -0.133 0.000 0.903 153 Q CB 0.187 28.832 28.738 -0.154 0.000 0.967 153 Q HN 0.397 nan 8.270 nan 0.000 0.486 154 L N -0.317 120.840 121.223 -0.110 0.000 2.653 154 L HA 0.107 4.450 4.340 0.004 0.000 0.231 154 L C -0.155 176.798 176.870 0.138 0.000 1.153 154 L CA -0.193 54.641 54.840 -0.009 0.000 0.933 154 L CB -0.132 41.778 42.059 -0.248 0.000 1.175 154 L HN 0.169 nan 8.230 nan 0.000 0.473 155 N N -0.354 118.305 118.700 -0.068 0.000 2.708 155 N HA -0.289 4.454 4.740 0.004 0.000 0.251 155 N C 0.074 175.376 175.510 -0.347 0.000 1.123 155 N CA 0.870 53.815 53.050 -0.174 0.000 0.739 155 N CB -0.971 37.505 38.487 -0.019 0.000 1.113 155 N HN 0.316 nan 8.380 nan 0.000 0.561 156 F N -3.527 116.328 119.950 -0.158 0.000 2.840 156 F HA -0.277 4.252 4.527 0.004 0.000 0.310 156 F C 0.150 175.903 175.800 -0.077 0.000 0.688 156 F CA 0.766 58.684 58.000 -0.138 0.000 1.286 156 F CB -1.755 37.163 39.000 -0.137 0.000 1.612 156 F HN 0.356 nan 8.300 nan 0.000 0.335 157 H N 1.849 121.033 119.070 0.190 0.000 2.818 157 H HA 0.499 5.058 4.556 0.004 0.000 0.269 157 H C 1.066 176.440 175.328 0.076 0.000 1.277 157 H CA -0.369 55.793 56.048 0.190 0.000 1.290 157 H CB 0.283 30.255 29.762 0.350 0.000 1.479 157 H HN 0.292 nan 8.280 nan 0.000 0.507 158 L N 1.947 123.274 121.223 0.174 0.000 2.554 158 L HA 0.148 4.490 4.340 0.004 0.000 0.225 158 L C 0.453 177.433 176.870 0.184 0.000 1.104 158 L CA 0.186 55.109 54.840 0.140 0.000 0.866 158 L CB 0.372 42.477 42.059 0.076 0.000 1.047 158 L HN 0.355 nan 8.230 nan 0.000 0.468 159 I N 2.061 122.685 120.570 0.090 0.000 2.379 159 I HA 0.114 4.286 4.170 0.004 0.000 0.290 159 I C -0.022 175.994 176.117 -0.169 0.000 1.063 159 I CA 0.235 61.512 61.300 -0.039 0.000 1.351 159 I CB 1.219 39.170 38.000 -0.082 0.000 1.410 159 I HN -0.251 nan 8.210 nan 0.000 0.505 160 V N 7.439 127.233 119.914 -0.200 0.000 2.487 160 V HA 0.427 4.550 4.120 0.004 0.000 0.298 160 V C -0.313 175.605 176.094 -0.294 0.000 1.028 160 V CA -0.561 61.594 62.300 -0.243 0.000 0.860 160 V CB 1.558 33.283 31.823 -0.164 0.000 0.991 160 V HN 0.613 nan 8.190 nan 0.000 0.427 161 H N 5.832 124.877 119.070 -0.041 0.000 2.782 161 H HA 0.434 4.993 4.556 0.005 0.000 0.285 161 H C -0.006 175.244 175.328 -0.129 0.000 1.093 161 H CA -0.105 55.908 56.048 -0.059 0.000 1.410 161 H CB 0.567 30.301 29.762 -0.047 0.000 1.439 161 H HN 0.706 nan 8.280 nan 0.000 0.469 162 N N 3.889 122.582 118.700 -0.012 0.000 2.463 162 N HA 0.085 4.828 4.740 0.004 0.000 0.270 162 N C -1.563 173.780 175.510 -0.278 0.000 1.205 162 N CA -1.526 51.425 53.050 -0.166 0.000 0.974 162 N CB 1.215 39.751 38.487 0.083 0.000 1.197 162 N HN 0.263 nan 8.380 nan 0.000 0.504 163 P HA -0.002 nan 4.420 nan 0.000 0.220 163 P C 0.714 177.798 177.300 -0.360 0.000 1.152 163 P CA 1.035 63.856 63.100 -0.464 0.000 0.812 163 P CB 0.019 31.405 31.700 -0.523 0.000 0.792 164 Y N -0.085 120.183 120.300 -0.054 0.000 2.228 164 Y HA -0.215 4.338 4.550 0.005 0.000 0.285 164 Y C 2.654 178.591 175.900 0.061 0.000 1.178 164 Y CA 1.143 59.217 58.100 -0.045 0.000 1.202 164 Y CB -1.202 37.201 38.460 -0.095 0.000 0.974 164 Y HN -0.099 nan 8.280 nan 0.000 0.527 165 R N 0.685 121.255 120.500 0.116 0.000 2.064 165 R HA -0.095 4.247 4.340 0.004 0.000 0.228 165 R C -0.604 175.702 176.300 0.010 0.000 1.144 165 R CA 1.586 57.727 56.100 0.068 0.000 0.932 165 R CB -1.380 28.937 30.300 0.029 0.000 0.833 165 R HN 0.240 nan 8.270 nan 0.000 0.429 166 P HA -0.156 nan 4.420 nan 0.000 0.230 166 P C 1.071 178.211 177.300 -0.267 0.000 1.158 166 P CA 0.979 63.906 63.100 -0.289 0.000 0.769 166 P CB -0.161 31.342 31.700 -0.328 0.000 0.807 167 F N 2.316 122.200 119.950 -0.110 0.000 2.074 167 F HA -0.092 4.438 4.527 0.005 0.000 0.293 167 F C 2.193 178.034 175.800 0.069 0.000 1.116 167 F CA 1.438 59.476 58.000 0.064 0.000 1.212 167 F CB -0.448 38.602 39.000 0.083 0.000 0.998 167 F HN -0.269 nan 8.300 nan 0.000 0.471 168 E N 0.453 120.840 120.200 0.311 0.000 2.219 168 E HA -0.178 4.174 4.350 0.004 0.000 0.198 168 E C 2.364 178.980 176.600 0.026 0.000 0.998 168 E CA 1.137 57.632 56.400 0.158 0.000 0.818 168 E CB -1.061 28.736 29.700 0.163 0.000 0.741 168 E HN 0.602 nan 8.360 nan 0.000 0.477 169 G N -0.157 108.620 108.800 -0.039 0.000 2.408 169 G HA2 -0.168 3.795 3.960 0.004 0.000 0.215 169 G HA3 -0.168 3.795 3.960 0.004 0.000 0.215 169 G C 1.289 176.199 174.900 0.017 0.000 1.156 169 G CA 0.035 45.090 45.100 -0.075 0.000 0.793 169 G HN 0.128 nan 8.290 nan 0.000 0.535 170 F N 0.373 120.313 119.950 -0.017 0.000 2.186 170 F HA 0.139 4.668 4.527 0.004 0.000 0.299 170 F C 2.438 178.184 175.800 -0.091 0.000 1.090 170 F CA 0.021 58.015 58.000 -0.009 0.000 1.307 170 F CB -0.867 38.120 39.000 -0.023 0.000 1.019 170 F HN 0.049 nan 8.300 nan 0.000 0.489 171 L N -0.567 120.653 121.223 -0.005 0.000 2.046 171 L HA -0.221 4.121 4.340 0.004 0.000 0.208 171 L C 2.205 179.059 176.870 -0.027 0.000 1.077 171 L CA 1.180 55.955 54.840 -0.108 0.000 0.747 171 L CB -0.566 41.380 42.059 -0.189 0.000 0.896 171 L HN -0.041 nan 8.230 nan 0.000 0.432 172 I N -0.441 120.135 120.570 0.010 0.000 2.179 172 I HA -0.279 3.893 4.170 0.004 0.000 0.242 172 I C 2.229 178.365 176.117 0.031 0.000 1.088 172 I CA 1.359 62.669 61.300 0.018 0.000 1.357 172 I CB -1.026 36.986 38.000 0.021 0.000 1.051 172 I HN 0.322 nan 8.210 nan 0.000 0.409 173 D N 0.270 120.720 120.400 0.082 0.000 2.092 173 D HA -0.184 4.459 4.640 0.004 0.000 0.193 173 D C 2.380 178.698 176.300 0.029 0.000 0.994 173 D CA 1.348 55.414 54.000 0.109 0.000 0.828 173 D CB -0.068 40.898 40.800 0.277 0.000 0.963 173 D HN 0.237 nan 8.370 nan 0.000 0.450 174 L N 0.348 121.559 121.223 -0.020 0.000 1.989 174 L HA -0.218 4.124 4.340 0.004 0.000 0.211 174 L C 2.537 179.410 176.870 0.005 0.000 1.071 174 L CA 1.818 56.622 54.840 -0.060 0.000 0.749 174 L CB -0.911 41.059 42.059 -0.148 0.000 0.890 174 L HN 0.241 nan 8.230 nan 0.000 0.431 175 K N 0.004 120.396 120.400 -0.013 0.000 2.209 175 K HA -0.159 4.163 4.320 0.004 0.000 0.204 175 K C 1.818 178.408 176.600 -0.016 0.000 1.048 175 K CA 1.837 58.120 56.287 -0.006 0.000 0.940 175 K CB -0.480 32.014 32.500 -0.010 0.000 0.729 175 K HN 0.422 nan 8.250 nan 0.000 0.451 176 T N -1.824 112.710 114.554 -0.032 0.000 3.044 176 T HA 0.070 4.423 4.350 0.004 0.000 0.255 176 T C 1.993 176.634 174.700 -0.099 0.000 1.073 176 T CA 0.033 62.106 62.100 -0.046 0.000 1.125 176 T CB 0.090 68.939 68.868 -0.031 0.000 0.908 176 T HN 0.310 nan 8.240 nan 0.000 0.480 177 R N -0.562 119.836 120.500 -0.171 0.000 2.210 177 R HA 0.152 4.495 4.340 0.004 0.000 0.203 177 R C -0.393 175.533 176.300 -0.623 0.000 1.010 177 R CA 0.488 56.352 56.100 -0.394 0.000 1.008 177 R CB 0.242 30.259 30.300 -0.472 0.000 0.923 177 R HN 0.468 nan 8.270 nan 0.000 0.469 178 Y N -0.863 119.395 120.300 -0.070 0.000 2.535 178 Y HA 0.352 4.904 4.550 0.004 0.000 0.351 178 Y C -2.123 173.740 175.900 -0.061 0.000 1.050 178 Y CA -2.628 55.429 58.100 -0.072 0.000 1.168 178 Y CB 1.718 40.111 38.460 -0.111 0.000 1.116 178 Y HN 0.038 nan 8.280 nan 0.000 0.654 179 P HA -0.196 nan 4.420 nan 0.000 0.223 179 P C 1.140 178.457 177.300 0.028 0.000 1.140 179 P CA 1.424 64.537 63.100 0.022 0.000 0.783 179 P CB 0.196 31.897 31.700 0.002 0.000 0.759 180 I N -0.811 119.787 120.570 0.047 0.000 2.142 180 I HA -0.196 3.976 4.170 0.004 0.000 0.240 180 I C 1.457 177.578 176.117 0.007 0.000 1.078 180 I CA 1.356 62.670 61.300 0.023 0.000 1.343 180 I CB -1.610 36.403 38.000 0.021 0.000 1.046 180 I HN -0.091 nan 8.210 nan 0.000 0.405 181 L N -0.518 120.709 121.223 0.007 0.000 2.533 181 L HA 0.275 4.617 4.340 0.004 0.000 0.239 181 L C 0.915 177.781 176.870 -0.007 0.000 1.376 181 L CA 0.408 55.239 54.840 -0.016 0.000 1.240 181 L CB -1.022 41.009 42.059 -0.047 0.000 1.487 181 L HN 0.161 nan 8.230 nan 0.000 0.419 182 E N 0.532 120.731 120.200 -0.002 0.000 2.476 182 E HA -0.021 4.332 4.350 0.004 0.000 0.191 182 E C 0.371 176.969 176.600 -0.004 0.000 1.064 182 E CA -0.083 56.316 56.400 -0.002 0.000 0.866 182 E CB 0.230 29.930 29.700 0.000 0.000 0.952 182 E HN 0.589 nan 8.360 nan 0.000 0.492 183 N N 0.944 119.639 118.700 -0.008 0.000 3.170 183 N HA 0.091 4.833 4.740 0.004 0.000 0.305 183 N C -2.223 173.282 175.510 -0.009 0.000 1.499 183 N CA -2.041 51.005 53.050 -0.006 0.000 1.110 183 N CB 0.615 39.097 38.487 -0.007 0.000 1.390 183 N HN -0.056 nan 8.380 nan 0.000 0.508 184 P HA 0.076 nan 4.420 nan 0.000 0.241 184 P C 0.692 177.998 177.300 0.010 0.000 1.191 184 P CA 0.471 63.564 63.100 -0.012 0.000 0.771 184 P CB 0.454 32.141 31.700 -0.021 0.000 0.929 185 E N -0.060 120.149 120.200 0.016 0.000 2.171 185 E HA -0.155 4.198 4.350 0.004 0.000 0.197 185 E C 1.740 178.360 176.600 0.034 0.000 0.997 185 E CA 0.922 57.340 56.400 0.030 0.000 0.810 185 E CB -0.388 29.325 29.700 0.022 0.000 0.738 185 E HN 0.331 nan 8.360 nan 0.000 0.467 186 I N 0.667 121.249 120.570 0.020 0.000 2.277 186 I HA -0.222 3.951 4.170 0.004 0.000 0.243 186 I C 2.513 178.646 176.117 0.027 0.000 1.094 186 I CA 0.626 61.938 61.300 0.019 0.000 1.393 186 I CB -0.263 37.739 38.000 0.004 0.000 1.078 186 I HN 0.164 nan 8.210 nan 0.000 0.417 187 L N 0.984 122.214 121.223 0.012 0.000 1.971 187 L HA -0.293 4.049 4.340 0.004 0.000 0.215 187 L C 2.926 179.837 176.870 0.069 0.000 1.072 187 L CA 1.778 56.622 54.840 0.007 0.000 0.758 187 L CB -0.545 41.490 42.059 -0.040 0.000 0.889 187 L HN 0.303 nan 8.230 nan 0.000 0.433 188 R N 0.531 121.088 120.500 0.095 0.000 2.122 188 R HA -0.297 4.046 4.340 0.004 0.000 0.236 188 R C 2.376 178.818 176.300 0.238 0.000 1.129 188 R CA 2.456 58.695 56.100 0.231 0.000 0.925 188 R CB -0.494 29.927 30.300 0.201 0.000 0.850 188 R HN 0.241 nan 8.270 nan 0.000 0.431 189 K N -0.523 119.960 120.400 0.138 0.000 2.074 189 K HA -0.157 4.165 4.320 0.004 0.000 0.209 189 K C 1.868 178.536 176.600 0.113 0.000 1.048 189 K CA 2.261 58.611 56.287 0.105 0.000 0.926 189 K CB -0.169 32.370 32.500 0.065 0.000 0.713 189 K HN 0.358 nan 8.250 nan 0.000 0.444 190 T N 0.561 115.180 114.554 0.108 0.000 2.737 190 T HA -0.094 4.258 4.350 0.004 0.000 0.265 190 T C 1.880 176.681 174.700 0.168 0.000 1.038 190 T CA 1.375 63.539 62.100 0.106 0.000 1.144 190 T CB -0.283 68.623 68.868 0.062 0.000 0.866 190 T HN 0.419 nan 8.240 nan 0.000 0.434 191 A N 1.151 124.101 122.820 0.216 0.000 2.019 191 A HA -0.110 4.212 4.320 0.004 0.000 0.219 191 A C 2.043 179.843 177.584 0.360 0.000 1.164 191 A CA 1.845 54.086 52.037 0.339 0.000 0.644 191 A CB -0.627 18.639 19.000 0.444 0.000 0.805 191 A HN 0.470 nan 8.150 nan 0.000 0.449 192 D N -0.353 120.195 120.400 0.247 0.000 2.120 192 D HA -0.087 4.556 4.640 0.004 0.000 0.202 192 D C 1.285 177.638 176.300 0.088 0.000 0.972 192 D CA 1.227 55.273 54.000 0.077 0.000 0.837 192 D CB -0.105 40.727 40.800 0.054 0.000 0.989 192 D HN 0.327 nan 8.370 nan 0.000 0.469 193 D N -0.719 119.747 120.400 0.111 0.000 2.133 193 D HA -0.178 4.464 4.640 0.004 0.000 0.195 193 D C 1.589 177.951 176.300 0.104 0.000 0.997 193 D CA 0.688 54.739 54.000 0.086 0.000 0.840 193 D CB -0.330 40.525 40.800 0.091 0.000 0.947 193 D HN 0.249 nan 8.370 nan 0.000 0.452 194 F N 0.295 120.261 119.950 0.027 0.000 2.259 194 F HA -0.039 4.491 4.527 0.005 0.000 0.298 194 F C 1.949 177.756 175.800 0.012 0.000 1.088 194 F CA 0.478 58.491 58.000 0.021 0.000 1.358 194 F CB -0.058 38.970 39.000 0.047 0.000 1.040 194 F HN -0.088 nan 8.300 nan 0.000 0.505 195 L N 0.851 122.166 121.223 0.153 0.000 2.093 195 L HA -0.204 4.139 4.340 0.004 0.000 0.208 195 L C 1.850 178.678 176.870 -0.070 0.000 1.085 195 L CA 1.964 56.837 54.840 0.055 0.000 0.755 195 L CB -1.115 40.965 42.059 0.033 0.000 0.904 195 L HN 0.159 nan 8.230 nan 0.000 0.435 196 N N -1.119 117.537 118.700 -0.072 0.000 2.223 196 N HA -0.182 4.561 4.740 0.004 0.000 0.185 196 N C 1.759 177.123 175.510 -0.243 0.000 1.016 196 N CA 0.984 53.961 53.050 -0.121 0.000 0.863 196 N CB -0.070 38.366 38.487 -0.085 0.000 0.983 196 N HN 0.367 nan 8.380 nan 0.000 0.429 197 R N 0.636 120.953 120.500 -0.306 0.000 2.073 197 R HA 0.041 4.384 4.340 0.004 0.000 0.229 197 R C 2.113 178.117 176.300 -0.493 0.000 1.120 197 R CA 0.785 56.631 56.100 -0.424 0.000 0.967 197 R CB -0.207 29.829 30.300 -0.441 0.000 0.862 197 R HN 0.226 nan 8.270 nan 0.000 0.436 198 I N 0.828 121.114 120.570 -0.473 0.000 2.179 198 I HA -0.246 3.926 4.170 0.004 0.000 0.242 198 I C 2.472 178.337 176.117 -0.419 0.000 1.088 198 I CA 1.222 62.311 61.300 -0.351 0.000 1.357 198 I CB -0.382 37.510 38.000 -0.179 0.000 1.051 198 I HN 0.180 nan 8.210 nan 0.000 0.409 199 A N 0.355 122.843 122.820 -0.553 0.000 2.139 199 A HA -0.156 4.167 4.320 0.004 0.000 0.221 199 A C 2.155 179.364 177.584 -0.625 0.000 1.159 199 A CA 1.431 52.883 52.037 -0.975 0.000 0.662 199 A CB -0.739 17.901 19.000 -0.601 0.000 0.796 199 A HN 0.480 nan 8.150 nan 0.000 0.463 200 L N -0.392 120.536 121.223 -0.491 0.000 2.567 200 L HA 0.072 4.415 4.340 0.004 0.000 0.225 200 L C 1.502 178.164 176.870 -0.347 0.000 1.119 200 L CA 0.561 55.136 54.840 -0.442 0.000 0.871 200 L CB -0.115 41.543 42.059 -0.668 0.000 1.036 200 L HN 0.562 nan 8.230 nan 0.000 0.459 201 T N -5.450 108.931 114.554 -0.287 0.000 2.893 201 T HA 0.175 4.528 4.350 0.004 0.000 0.279 201 T C 0.593 175.289 174.700 -0.007 0.000 0.991 201 T CA -0.665 61.393 62.100 -0.071 0.000 0.950 201 T CB 1.255 70.096 68.868 -0.044 0.000 1.223 201 T HN -0.145 nan 8.240 nan 0.000 0.585 202 D N -0.086 120.357 120.400 0.072 0.000 2.349 202 D HA 0.222 4.865 4.640 0.004 0.000 0.224 202 D C 2.067 178.452 176.300 0.143 0.000 1.029 202 D CA 0.559 54.614 54.000 0.092 0.000 0.879 202 D CB -0.470 40.375 40.800 0.075 0.000 0.906 202 D HN 0.674 nan 8.370 nan 0.000 0.528 203 A N 0.370 123.301 122.820 0.185 0.000 1.917 203 A HA -0.266 4.056 4.320 0.004 0.000 0.219 203 A C 1.771 179.626 177.584 0.451 0.000 1.182 203 A CA 1.149 53.408 52.037 0.370 0.000 0.633 203 A CB -0.854 18.354 19.000 0.348 0.000 0.819 203 A HN 0.208 nan 8.150 nan 0.000 0.448 204 Y N -0.282 120.099 120.300 0.135 0.000 2.256 204 Y HA -0.099 4.454 4.550 0.004 0.000 0.288 204 Y C 2.062 178.045 175.900 0.139 0.000 1.155 204 Y CA 0.965 59.135 58.100 0.116 0.000 1.203 204 Y CB -0.582 37.920 38.460 0.070 0.000 0.980 204 Y HN 0.240 nan 8.280 nan 0.000 0.530 205 L N -1.695 119.716 121.223 0.314 0.000 2.509 205 L HA -0.084 4.259 4.340 0.004 0.000 0.222 205 L C 1.465 178.490 176.870 0.258 0.000 1.123 205 L CA 0.087 55.114 54.840 0.311 0.000 0.856 205 L CB -0.123 42.088 42.059 0.253 0.000 0.985 205 L HN 0.117 nan 8.230 nan 0.000 0.456 206 L N -1.803 119.472 121.223 0.086 0.000 2.470 206 L HA 0.224 4.567 4.340 0.004 0.000 0.219 206 L C 0.064 176.616 176.870 -0.531 0.000 1.071 206 L CA 0.759 55.449 54.840 -0.250 0.000 0.850 206 L CB -0.105 41.637 42.059 -0.529 0.000 1.040 206 L HN 0.014 nan 8.230 nan 0.000 0.475 207 Y N -1.590 118.803 120.300 0.155 0.000 2.698 207 Y HA 0.494 5.047 4.550 0.004 0.000 0.332 207 Y C 0.832 176.783 175.900 0.085 0.000 1.119 207 Y CA -1.601 56.568 58.100 0.114 0.000 1.109 207 Y CB 0.400 38.928 38.460 0.112 0.000 1.308 207 Y HN -0.190 nan 8.280 nan 0.000 0.499 208 T N -0.848 113.863 114.554 0.261 0.000 2.868 208 T HA 0.162 4.514 4.350 0.004 0.000 0.292 208 T C -1.953 172.803 174.700 0.094 0.000 1.028 208 T CA -1.627 60.554 62.100 0.134 0.000 1.059 208 T CB 1.294 70.223 68.868 0.102 0.000 0.991 208 T HN 0.439 nan 8.240 nan 0.000 0.531 209 P HA -0.023 nan 4.420 nan 0.000 0.221 209 P C 1.606 178.915 177.300 0.015 0.000 1.150 209 P CA 0.641 63.706 63.100 -0.057 0.000 0.800 209 P CB 0.047 31.677 31.700 -0.117 0.000 0.787 210 S N -0.011 115.718 115.700 0.049 0.000 2.368 210 S HA -0.137 4.335 4.470 0.004 0.000 0.224 210 S C 2.080 176.837 174.600 0.262 0.000 1.029 210 S CA 1.116 59.396 58.200 0.133 0.000 0.988 210 S CB -0.606 62.649 63.200 0.091 0.000 0.838 210 S HN 0.287 nan 8.310 nan 0.000 0.462 211 Q N 0.255 120.155 119.800 0.167 0.000 2.124 211 Q HA -0.041 4.302 4.340 0.004 0.000 0.202 211 Q C 2.039 178.103 176.000 0.106 0.000 0.977 211 Q CA 1.206 57.079 55.803 0.118 0.000 0.850 211 Q CB -0.287 28.497 28.738 0.078 0.000 0.901 211 Q HN 0.531 nan 8.270 nan 0.000 0.429 212 I N 0.452 121.098 120.570 0.127 0.000 2.252 212 I HA -0.231 3.942 4.170 0.004 0.000 0.245 212 I C 2.367 178.609 176.117 0.208 0.000 1.102 212 I CA 0.849 62.235 61.300 0.142 0.000 1.385 212 I CB -0.288 37.786 38.000 0.125 0.000 1.064 212 I HN 0.156 nan 8.210 nan 0.000 0.414 213 A N 0.550 123.522 122.820 0.252 0.000 1.897 213 A HA -0.175 4.148 4.320 0.004 0.000 0.215 213 A C 2.217 180.068 177.584 0.445 0.000 1.181 213 A CA 1.200 53.488 52.037 0.420 0.000 0.620 213 A CB -0.732 18.524 19.000 0.427 0.000 0.821 213 A HN 0.337 nan 8.150 nan 0.000 0.443 214 L N -0.041 121.409 121.223 0.378 0.000 2.012 214 L HA -0.134 4.209 4.340 0.004 0.000 0.210 214 L C 2.497 179.364 176.870 -0.004 0.000 1.073 214 L CA 2.771 57.607 54.840 -0.005 0.000 0.748 214 L CB -0.978 41.000 42.059 -0.136 0.000 0.891 214 L HN 0.382 nan 8.230 nan 0.000 0.431 215 T N -0.328 114.264 114.554 0.063 0.000 2.788 215 T HA -0.148 4.205 4.350 0.004 0.000 0.268 215 T C 1.879 176.602 174.700 0.038 0.000 1.044 215 T CA 1.195 63.322 62.100 0.045 0.000 1.139 215 T CB -0.477 68.454 68.868 0.106 0.000 0.867 215 T HN 0.518 nan 8.240 nan 0.000 0.454 216 A N 0.944 123.893 122.820 0.215 0.000 1.898 216 A HA 0.040 4.363 4.320 0.004 0.000 0.216 216 A C 2.266 179.893 177.584 0.071 0.000 1.181 216 A CA 1.025 53.232 52.037 0.283 0.000 0.620 216 A CB -0.597 18.710 19.000 0.512 0.000 0.819 216 A HN 0.497 nan 8.150 nan 0.000 0.442 217 I N -0.274 120.342 120.570 0.075 0.000 2.162 217 I HA -0.196 3.977 4.170 0.004 0.000 0.238 217 I C 2.334 178.374 176.117 -0.128 0.000 1.076 217 I CA 1.023 62.292 61.300 -0.051 0.000 1.353 217 I CB -0.414 37.514 38.000 -0.120 0.000 1.063 217 I HN 0.259 nan 8.210 nan 0.000 0.408 218 L N 0.037 121.181 121.223 -0.132 0.000 2.079 218 L HA -0.193 4.149 4.340 0.004 0.000 0.210 218 L C 2.428 179.190 176.870 -0.180 0.000 1.081 218 L CA 1.254 56.011 54.840 -0.137 0.000 0.752 218 L CB -0.716 41.281 42.059 -0.103 0.000 0.896 218 L HN 0.212 nan 8.230 nan 0.000 0.433 219 S N -0.684 114.860 115.700 -0.261 0.000 2.527 219 S HA -0.056 4.417 4.470 0.004 0.000 0.222 219 S C 2.079 176.442 174.600 -0.394 0.000 0.985 219 S CA 0.942 58.916 58.200 -0.377 0.000 0.921 219 S CB 0.075 62.901 63.200 -0.624 0.000 0.772 219 S HN 0.606 nan 8.310 nan 0.000 0.529 220 S N 1.767 117.285 115.700 -0.303 0.000 2.441 220 S HA 0.290 4.763 4.470 0.004 0.000 0.224 220 S C 2.089 176.613 174.600 -0.127 0.000 1.043 220 S CA 0.407 58.490 58.200 -0.195 0.000 0.948 220 S CB -0.498 62.646 63.200 -0.093 0.000 0.810 220 S HN 0.403 nan 8.310 nan 0.000 0.504 221 A N 2.242 124.983 122.820 -0.132 0.000 1.865 221 A HA -0.077 4.246 4.320 0.004 0.000 0.217 221 A C 2.455 179.968 177.584 -0.119 0.000 1.191 221 A CA 2.198 54.160 52.037 -0.125 0.000 0.623 221 A CB -1.550 17.355 19.000 -0.158 0.000 0.826 221 A HN 0.611 nan 8.150 nan 0.000 0.444 222 S N -0.519 115.102 115.700 -0.131 0.000 2.383 222 S HA -0.253 4.219 4.470 0.004 0.000 0.229 222 S C 2.201 176.745 174.600 -0.094 0.000 1.030 222 S CA 1.760 59.892 58.200 -0.113 0.000 1.002 222 S CB -0.432 62.697 63.200 -0.118 0.000 0.829 222 S HN 0.632 nan 8.310 nan 0.000 0.467 223 R N 0.496 120.933 120.500 -0.104 0.000 2.120 223 R HA 0.002 4.344 4.340 0.004 0.000 0.234 223 R C 2.143 178.413 176.300 -0.050 0.000 1.123 223 R CA 1.406 57.464 56.100 -0.070 0.000 0.975 223 R CB -0.630 29.629 30.300 -0.068 0.000 0.866 223 R HN 0.460 nan 8.270 nan 0.000 0.446 224 A N -0.941 121.845 122.820 -0.057 0.000 2.119 224 A HA 0.200 4.523 4.320 0.004 0.000 0.216 224 A C 1.612 179.167 177.584 -0.048 0.000 1.152 224 A CA 1.186 53.195 52.037 -0.046 0.000 0.708 224 A CB -0.153 18.817 19.000 -0.050 0.000 0.805 224 A HN 0.645 nan 8.150 nan 0.000 0.460 225 G N -1.033 107.733 108.800 -0.058 0.000 2.561 225 G HA2 -0.179 3.783 3.960 0.004 0.000 0.203 225 G HA3 -0.179 3.783 3.960 0.004 0.000 0.203 225 G C 0.393 175.251 174.900 -0.070 0.000 1.101 225 G CA -0.052 45.015 45.100 -0.055 0.000 0.711 225 G HN 0.750 nan 8.290 nan 0.000 0.511 226 I N 3.129 123.649 120.570 -0.084 0.000 2.872 226 I HA 0.466 4.638 4.170 0.004 0.000 0.291 226 I C -0.565 175.474 176.117 -0.130 0.000 1.216 226 I CA 1.470 62.704 61.300 -0.110 0.000 1.424 226 I CB 0.645 38.570 38.000 -0.125 0.000 1.351 226 I HN 0.334 nan 8.210 nan 0.000 0.592 227 T N 8.347 122.813 114.554 -0.146 0.000 2.991 227 T HA 0.407 4.760 4.350 0.004 0.000 0.303 227 T C -0.374 174.209 174.700 -0.195 0.000 1.015 227 T CA -0.453 61.560 62.100 -0.146 0.000 1.007 227 T CB 1.275 70.085 68.868 -0.096 0.000 1.034 227 T HN 0.499 nan 8.240 nan 0.000 0.446 228 M N 2.764 122.220 119.600 -0.239 0.000 2.628 228 M HA 0.314 4.797 4.480 0.004 0.000 0.327 228 M C 1.223 177.475 176.300 -0.080 0.000 1.223 228 M CA -0.178 54.939 55.300 -0.305 0.000 1.221 228 M CB 0.316 32.540 32.600 -0.627 0.000 1.202 228 M HN 0.569 nan 8.290 nan 0.000 0.473 229 E N 0.006 120.178 120.200 -0.045 0.000 2.331 229 E HA -0.156 4.196 4.350 0.004 0.000 0.199 229 E C 1.212 177.841 176.600 0.048 0.000 1.008 229 E CA 1.380 57.781 56.400 0.001 0.000 0.843 229 E CB 0.044 29.739 29.700 -0.008 0.000 0.761 229 E HN 0.722 nan 8.360 nan 0.000 0.507 230 S N -0.738 115.025 115.700 0.104 0.000 2.540 230 S HA -0.001 4.472 4.470 0.004 0.000 0.218 230 S C 1.469 176.210 174.600 0.236 0.000 0.977 230 S CA -0.482 57.806 58.200 0.146 0.000 0.918 230 S CB -0.063 63.236 63.200 0.164 0.000 0.806 230 S HN 0.235 nan 8.310 nan 0.000 0.496 231 Y N 3.079 123.439 120.300 0.100 0.000 2.070 231 Y HA 0.000 4.553 4.550 0.004 0.000 0.279 231 Y C 1.852 177.767 175.900 0.025 0.000 1.134 231 Y CA 1.217 59.382 58.100 0.109 0.000 1.113 231 Y CB -0.807 37.684 38.460 0.052 0.000 0.981 231 Y HN 0.215 nan 8.280 nan 0.000 0.487 232 L N -0.425 120.679 121.223 -0.197 0.000 1.970 232 L HA -0.273 4.069 4.340 0.004 0.000 0.212 232 L C 2.631 179.389 176.870 -0.188 0.000 1.071 232 L CA 1.934 56.579 54.840 -0.325 0.000 0.751 232 L CB -1.305 40.638 42.059 -0.193 0.000 0.889 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 S N -0.365 115.285 115.700 -0.082 0.000 2.377 233 S HA -0.324 4.149 4.470 0.004 0.000 0.224 233 S C 1.800 176.380 174.600 -0.034 0.000 1.042 233 S CA 1.807 59.980 58.200 -0.044 0.000 1.086 233 S CB -0.730 62.462 63.200 -0.013 0.000 0.995 233 S HN 0.472 nan 8.310 nan 0.000 0.428 234 E N 0.940 121.139 120.200 -0.002 0.000 2.017 234 E HA -0.177 4.175 4.350 0.004 0.000 0.193 234 E C 2.332 178.926 176.600 -0.010 0.000 0.997 234 E CA 1.456 57.863 56.400 0.011 0.000 0.804 234 E CB -0.377 29.355 29.700 0.052 0.000 0.757 234 E HN 0.543 nan 8.360 nan 0.000 0.448 235 S N 0.128 115.816 115.700 -0.019 0.000 2.335 235 S HA -0.025 4.447 4.470 0.004 0.000 0.217 235 S C 1.536 176.080 174.600 -0.093 0.000 1.032 235 S CA 0.569 58.746 58.200 -0.039 0.000 0.985 235 S CB -0.193 63.006 63.200 -0.002 0.000 0.896 235 S HN 0.284 nan 8.310 nan 0.000 0.445 236 L N 2.589 123.693 121.223 -0.198 0.000 2.821 236 L HA 0.199 4.542 4.340 0.004 0.000 0.239 236 L C 1.542 178.360 176.870 -0.087 0.000 1.391 236 L CA -0.133 54.619 54.840 -0.148 0.000 1.231 236 L CB -0.262 41.663 42.059 -0.223 0.000 1.598 236 L HN 0.447 nan 8.230 nan 0.000 0.428 237 M N 1.201 120.768 119.600 -0.055 0.000 2.349 237 M HA 0.030 4.512 4.480 0.004 0.000 0.266 237 M C 0.774 177.059 176.300 -0.025 0.000 1.076 237 M CA 0.797 56.077 55.300 -0.034 0.000 1.126 237 M CB -0.129 32.457 32.600 -0.023 0.000 1.392 237 M HN 0.324 nan 8.290 nan 0.000 0.440 238 L N 2.090 123.300 121.223 -0.022 0.000 2.452 238 L HA 0.333 4.676 4.340 0.004 0.000 0.267 238 L C -0.209 176.657 176.870 -0.006 0.000 1.188 238 L CA -0.084 54.751 54.840 -0.009 0.000 0.821 238 L CB -0.131 41.929 42.059 0.001 0.000 1.102 238 L HN 0.084 nan 8.230 nan 0.000 0.470 239 K N 0.975 121.376 120.400 0.001 0.000 2.565 239 K HA 0.383 4.706 4.320 0.004 0.000 0.251 239 K C -0.337 176.268 176.600 0.010 0.000 0.956 239 K CA -0.445 55.847 56.287 0.007 0.000 0.809 239 K CB 2.096 34.598 32.500 0.002 0.000 1.267 239 K HN 0.706 nan 8.250 nan 0.000 0.438 240 E N 2.661 122.871 120.200 0.017 0.000 2.306 240 E HA 0.136 4.488 4.350 0.004 0.000 0.201 240 E C -0.704 175.903 176.600 0.012 0.000 0.874 240 E CA 0.789 57.193 56.400 0.007 0.000 0.972 240 E CB 0.468 30.168 29.700 -0.001 0.000 0.957 240 E HN 0.720 nan 8.360 nan 0.000 0.492 241 N N 1.166 119.883 118.700 0.027 0.000 2.511 241 N HA 0.288 5.031 4.740 0.004 0.000 0.249 241 N C -1.244 174.291 175.510 0.042 0.000 0.971 241 N CA -0.729 52.343 53.050 0.036 0.000 0.938 241 N CB 1.070 39.588 38.487 0.052 0.000 1.131 241 N HN -0.124 nan 8.380 nan 0.000 0.505 242 R N 1.749 122.270 120.500 0.034 0.000 4.339 242 R HA -0.188 4.154 4.340 0.004 0.000 0.105 242 R C -0.735 175.587 176.300 0.038 0.000 0.301 242 R CA 0.914 57.034 56.100 0.033 0.000 0.787 242 R CB -0.975 29.346 30.300 0.035 0.000 1.118 242 R HN 0.619 nan 8.270 nan 0.000 0.220 243 T N 3.147 117.716 114.554 0.026 0.000 4.374 243 T HA 0.085 4.437 4.350 0.004 0.000 0.374 243 T C -0.857 173.848 174.700 0.008 0.000 0.869 243 T CA -0.679 61.434 62.100 0.022 0.000 0.976 243 T CB 0.065 68.948 68.868 0.024 0.000 1.201 243 T HN 0.487 nan 8.240 nan 0.000 0.452 244 C N 6.743 126.048 119.300 0.008 0.000 2.492 244 C HA 0.298 4.760 4.460 0.004 0.000 0.362 244 C C 2.129 177.117 174.990 -0.003 0.000 1.207 244 C CA -0.346 58.672 59.018 0.001 0.000 1.626 244 C CB -1.814 25.928 27.740 0.004 0.000 2.239 244 C HN 1.112 nan 8.230 nan 0.000 0.547 245 L N 4.613 125.828 121.223 -0.013 0.000 2.705 245 L HA -0.370 3.973 4.340 0.004 0.000 0.218 245 L C 2.598 179.459 176.870 -0.015 0.000 1.743 245 L CA 2.906 57.733 54.840 -0.023 0.000 0.755 245 L CB -1.552 40.490 42.059 -0.028 0.000 1.336 245 L HN 0.705 nan 8.230 nan 0.000 0.400 246 S N -1.749 113.946 115.700 -0.008 0.000 2.393 246 S HA -0.398 4.074 4.470 0.004 0.000 0.235 246 S C 1.786 176.390 174.600 0.006 0.000 1.061 246 S CA 2.301 60.500 58.200 -0.001 0.000 1.129 246 S CB -0.385 62.817 63.200 0.004 0.000 1.011 246 S HN 0.750 nan 8.310 nan 0.000 0.436 247 Q N 0.487 120.294 119.800 0.013 0.000 2.077 247 Q HA -0.067 4.276 4.340 0.004 0.000 0.206 247 Q C 2.152 178.167 176.000 0.023 0.000 0.989 247 Q CA 1.670 57.489 55.803 0.027 0.000 0.853 247 Q CB -0.750 28.009 28.738 0.036 0.000 0.907 247 Q HN 0.549 nan 8.270 nan 0.000 0.418 248 L N -0.013 121.216 121.223 0.009 0.000 2.042 248 L HA -0.163 4.179 4.340 0.004 0.000 0.210 248 L C 1.817 178.675 176.870 -0.020 0.000 1.076 248 L CA 1.722 56.558 54.840 -0.006 0.000 0.749 248 L CB -0.692 41.354 42.059 -0.022 0.000 0.893 248 L HN 0.299 nan 8.230 nan 0.000 0.432 249 L N -0.803 120.408 121.223 -0.019 0.000 2.131 249 L HA -0.204 4.139 4.340 0.004 0.000 0.210 249 L C 2.152 179.016 176.870 -0.010 0.000 1.092 249 L CA 1.265 56.092 54.840 -0.021 0.000 0.759 249 L CB -0.709 41.339 42.059 -0.018 0.000 0.903 249 L HN 0.340 nan 8.230 nan 0.000 0.435 250 D N 0.035 120.438 120.400 0.005 0.000 2.149 250 D HA -0.096 4.546 4.640 0.004 0.000 0.201 250 D C 2.281 178.594 176.300 0.022 0.000 0.972 250 D CA 1.044 55.056 54.000 0.021 0.000 0.835 250 D CB 0.090 40.912 40.800 0.036 0.000 0.966 250 D HN 0.320 nan 8.370 nan 0.000 0.476 251 I N 0.766 121.341 120.570 0.009 0.000 2.226 251 I HA -0.242 3.930 4.170 0.004 0.000 0.245 251 I C 2.502 178.530 176.117 -0.148 0.000 1.100 251 I CA 0.885 62.158 61.300 -0.044 0.000 1.374 251 I CB -0.122 37.852 38.000 -0.044 0.000 1.057 251 I HN -0.074 nan 8.210 nan 0.000 0.413 252 M N -0.197 119.348 119.600 -0.093 0.000 2.159 252 M HA -0.220 4.263 4.480 0.004 0.000 0.263 252 M C 2.252 178.536 176.300 -0.028 0.000 1.063 252 M CA 1.620 56.876 55.300 -0.073 0.000 1.110 252 M CB -0.336 32.231 32.600 -0.054 0.000 1.374 252 M HN -0.031 nan 8.290 nan 0.000 0.411 253 K N 0.293 120.687 120.400 -0.011 0.000 2.097 253 K HA -0.034 4.288 4.320 0.004 0.000 0.205 253 K C 2.001 178.624 176.600 0.038 0.000 1.050 253 K CA 1.395 57.693 56.287 0.018 0.000 0.938 253 K CB -0.165 32.348 32.500 0.020 0.000 0.718 253 K HN 0.170 nan 8.250 nan 0.000 0.442 254 S N 0.307 116.026 115.700 0.033 0.000 2.338 254 S HA -0.119 4.353 4.470 0.004 0.000 0.218 254 S C 1.930 176.580 174.600 0.083 0.000 1.032 254 S CA 1.553 59.804 58.200 0.085 0.000 0.999 254 S CB -0.236 63.058 63.200 0.157 0.000 0.905 254 S HN 0.245 nan 8.310 nan 0.000 0.439 255 M N 0.780 120.357 119.600 -0.039 0.000 2.086 255 M HA -0.092 4.390 4.480 0.004 0.000 0.261 255 M C 2.426 178.779 176.300 0.089 0.000 1.067 255 M CA 1.350 56.650 55.300 -0.001 0.000 1.116 255 M CB -0.419 32.107 32.600 -0.124 0.000 1.348 255 M HN 0.126 nan 8.290 nan 0.000 0.407 256 R N 0.790 121.361 120.500 0.119 0.000 2.139 256 R HA -0.192 4.151 4.340 0.004 0.000 0.243 256 R C 2.008 178.392 176.300 0.139 0.000 1.145 256 R CA 1.732 57.950 56.100 0.198 0.000 0.976 256 R CB -0.268 30.118 30.300 0.144 0.000 0.866 256 R HN 0.348 nan 8.270 nan 0.000 0.449 257 N N 0.355 119.116 118.700 0.103 0.000 2.109 257 N HA -0.101 4.641 4.740 0.004 0.000 0.188 257 N C 1.635 177.203 175.510 0.096 0.000 1.034 257 N CA 1.425 54.530 53.050 0.093 0.000 0.846 257 N CB -0.208 38.331 38.487 0.086 0.000 1.010 257 N HN 0.219 nan 8.380 nan 0.000 0.425 258 L N 0.352 121.639 121.223 0.107 0.000 2.021 258 L HA -0.171 4.171 4.340 0.004 0.000 0.215 258 L C 2.446 179.369 176.870 0.089 0.000 1.074 258 L CA 1.608 56.514 54.840 0.110 0.000 0.760 258 L CB -0.732 41.408 42.059 0.135 0.000 0.889 258 L HN 0.164 nan 8.230 nan 0.000 0.433 259 V N -0.972 118.963 119.914 0.035 0.000 2.667 259 V HA -0.208 3.914 4.120 0.004 0.000 0.252 259 V C 2.481 178.611 176.094 0.060 0.000 1.065 259 V CA 1.562 63.847 62.300 -0.025 0.000 1.083 259 V CB -0.117 31.562 31.823 -0.240 0.000 0.692 259 V HN 0.310 nan 8.190 nan 0.000 0.468 260 K N 1.749 122.198 120.400 0.083 0.000 2.057 260 K HA -0.075 4.247 4.320 0.004 0.000 0.206 260 K C 1.774 178.429 176.600 0.093 0.000 1.050 260 K CA 1.839 58.180 56.287 0.091 0.000 0.935 260 K CB -0.245 32.307 32.500 0.087 0.000 0.715 260 K HN 0.746 nan 8.250 nan 0.000 0.439 261 K N -0.308 120.150 120.400 0.096 0.000 2.827 261 K HA 0.018 4.341 4.320 0.004 0.000 0.222 261 K C -0.861 175.804 176.600 0.108 0.000 1.114 261 K CA -0.433 55.904 56.287 0.083 0.000 1.206 261 K CB -0.156 32.383 32.500 0.065 0.000 1.035 261 K HN 0.034 nan 8.250 nan 0.000 0.464 262 Y N 1.830 122.132 120.300 0.004 0.000 2.367 262 Y HA 0.198 4.750 4.550 0.004 0.000 0.342 262 Y C -0.873 175.027 175.900 0.000 0.000 0.979 262 Y CA -0.706 57.392 58.100 -0.002 0.000 1.161 262 Y CB 0.936 39.382 38.460 -0.024 0.000 1.155 262 Y HN 0.164 nan 8.280 nan 0.000 0.503 263 E N 8.970 128.833 120.200 -0.563 0.000 2.081 263 E HA 0.249 4.602 4.350 0.004 0.000 0.281 263 E C -2.520 173.623 176.600 -0.762 0.000 0.986 263 E CA -2.074 54.040 56.400 -0.477 0.000 0.796 263 E CB 0.745 30.300 29.700 -0.242 0.000 1.085 263 E HN 0.544 nan 8.360 nan 0.000 0.398 264 P HA 0.067 nan 4.420 nan 0.000 0.271 264 P C -2.366 174.839 177.300 -0.158 0.000 1.218 264 P CA -1.146 61.760 63.100 -0.324 0.000 0.780 264 P CB -0.102 31.587 31.700 -0.019 0.000 0.901 265 P HA 0.072 nan 4.420 nan 0.000 0.268 265 P C -0.335 176.970 177.300 0.008 0.000 1.204 265 P CA 0.286 63.384 63.100 -0.003 0.000 0.768 265 P CB 0.760 32.513 31.700 0.088 0.000 0.842 266 R N 1.940 122.434 120.500 -0.009 0.000 2.368 266 R HA 0.204 4.546 4.340 0.004 0.000 0.302 266 R C 1.610 177.905 176.300 -0.008 0.000 1.002 266 R CA -0.331 55.765 56.100 -0.006 0.000 0.929 266 R CB 1.022 31.313 30.300 -0.015 0.000 1.073 266 R HN 0.536 nan 8.270 nan 0.000 0.464 267 S N 2.591 118.293 115.700 0.003 0.000 2.407 267 S HA -0.334 4.138 4.470 0.004 0.000 0.244 267 S C 1.579 176.161 174.600 -0.030 0.000 1.077 267 S CA 2.423 60.622 58.200 -0.001 0.000 1.159 267 S CB -0.203 63.000 63.200 0.006 0.000 1.045 267 S HN 0.803 nan 8.310 nan 0.000 0.438 268 E N 1.234 121.419 120.200 -0.025 0.000 2.112 268 E HA -0.081 4.272 4.350 0.004 0.000 0.190 268 E C 2.113 178.688 176.600 -0.042 0.000 0.979 268 E CA 1.000 57.382 56.400 -0.031 0.000 0.814 268 E CB -0.378 29.311 29.700 -0.018 0.000 0.762 268 E HN 0.672 nan 8.360 nan 0.000 0.460 269 E N 1.157 121.335 120.200 -0.037 0.000 2.085 269 E HA -0.186 4.166 4.350 0.004 0.000 0.194 269 E C 2.152 178.707 176.600 -0.075 0.000 0.994 269 E CA 1.538 57.915 56.400 -0.037 0.000 0.801 269 E CB 0.084 29.773 29.700 -0.018 0.000 0.743 269 E HN 0.211 nan 8.360 nan 0.000 0.453 270 V N 1.363 121.206 119.914 -0.118 0.000 2.255 270 V HA -0.314 3.809 4.120 0.004 0.000 0.247 270 V C 2.524 178.488 176.094 -0.216 0.000 1.051 270 V CA 1.916 64.073 62.300 -0.238 0.000 1.018 270 V CB -0.971 30.608 31.823 -0.406 0.000 0.641 270 V HN 0.469 nan 8.190 nan 0.000 0.445 271 A N -0.454 122.272 122.820 -0.156 0.000 1.958 271 A HA -0.204 4.119 4.320 0.004 0.000 0.221 271 A C 2.366 179.908 177.584 -0.071 0.000 1.178 271 A CA 2.451 54.425 52.037 -0.105 0.000 0.642 271 A CB -0.666 18.296 19.000 -0.063 0.000 0.816 271 A HN 0.375 nan 8.150 nan 0.000 0.453 272 V N -0.291 119.587 119.914 -0.061 0.000 2.302 272 V HA -0.168 3.955 4.120 0.004 0.000 0.243 272 V C 2.500 178.570 176.094 -0.040 0.000 1.036 272 V CA 1.664 63.942 62.300 -0.037 0.000 1.020 272 V CB -0.718 31.090 31.823 -0.025 0.000 0.657 272 V HN 0.569 nan 8.190 nan 0.000 0.453 273 L N -0.384 120.805 121.223 -0.057 0.000 2.127 273 L HA -0.193 4.150 4.340 0.004 0.000 0.211 273 L C 2.621 179.464 176.870 -0.045 0.000 1.089 273 L CA 1.536 56.343 54.840 -0.055 0.000 0.757 273 L CB -0.653 41.362 42.059 -0.072 0.000 0.899 273 L HN 0.320 nan 8.230 nan 0.000 0.434 274 K N -0.176 120.185 120.400 -0.065 0.000 2.026 274 K HA -0.243 4.079 4.320 0.004 0.000 0.208 274 K C 2.125 178.739 176.600 0.023 0.000 1.048 274 K CA 1.482 57.759 56.287 -0.017 0.000 0.929 274 K CB -0.222 32.247 32.500 -0.051 0.000 0.713 274 K HN 0.345 nan 8.250 nan 0.000 0.439 275 Q N 1.598 121.399 119.800 0.003 0.000 2.096 275 Q HA -0.218 4.125 4.340 0.004 0.000 0.204 275 Q C 1.946 177.959 176.000 0.022 0.000 0.982 275 Q CA 1.664 57.476 55.803 0.016 0.000 0.850 275 Q CB 0.039 28.777 28.738 0.001 0.000 0.901 275 Q HN 0.184 nan 8.270 nan 0.000 0.422 276 K N -0.018 120.387 120.400 0.009 0.000 2.026 276 K HA -0.161 4.161 4.320 0.004 0.000 0.208 276 K C 2.265 178.882 176.600 0.028 0.000 1.048 276 K CA 1.180 57.473 56.287 0.009 0.000 0.929 276 K CB -0.201 32.298 32.500 -0.002 0.000 0.713 276 K HN 0.190 nan 8.250 nan 0.000 0.439 277 L N 1.747 122.989 121.223 0.032 0.000 2.079 277 L HA -0.223 4.120 4.340 0.004 0.000 0.210 277 L C 1.549 178.519 176.870 0.167 0.000 1.081 277 L CA 1.938 56.815 54.840 0.062 0.000 0.752 277 L CB -0.396 41.658 42.059 -0.008 0.000 0.896 277 L HN 0.212 nan 8.230 nan 0.000 0.433 278 D N -0.810 119.676 120.400 0.142 0.000 2.103 278 D HA -0.198 4.445 4.640 0.004 0.000 0.199 278 D C 2.172 178.549 176.300 0.129 0.000 0.978 278 D CA 1.154 55.251 54.000 0.163 0.000 0.829 278 D CB -0.125 40.745 40.800 0.117 0.000 0.981 278 D HN 0.370 nan 8.370 nan 0.000 0.464 279 R N 0.634 121.180 120.500 0.076 0.000 2.159 279 R HA -0.126 4.217 4.340 0.004 0.000 0.237 279 R C 2.296 178.619 176.300 0.039 0.000 1.131 279 R CA 0.910 57.036 56.100 0.044 0.000 0.982 279 R CB -0.455 29.854 30.300 0.015 0.000 0.868 279 R HN 0.161 nan 8.270 nan 0.000 0.453 280 C N -0.040 119.290 119.300 0.051 0.000 2.476 280 C HA -0.035 4.428 4.460 0.004 0.000 0.278 280 C C 2.458 177.446 174.990 -0.003 0.000 1.274 280 C CA 0.512 59.534 59.018 0.007 0.000 1.713 280 C CB -0.900 26.832 27.740 -0.012 0.000 2.039 280 C HN 0.546 nan 8.230 nan 0.000 0.484 281 H N -0.175 118.926 119.070 0.052 0.000 2.524 281 H HA -0.022 4.537 4.556 0.005 0.000 0.282 281 H C 2.394 177.763 175.328 0.068 0.000 1.016 281 H CA 1.292 57.387 56.048 0.078 0.000 1.270 281 H CB 0.057 29.895 29.762 0.126 0.000 1.394 281 H HN 0.478 nan 8.280 nan 0.000 0.568 282 S N 0.624 116.409 115.700 0.142 0.000 2.345 282 S HA 0.028 4.501 4.470 0.004 0.000 0.219 282 S C 1.322 175.954 174.600 0.054 0.000 1.031 282 S CA 0.544 58.796 58.200 0.087 0.000 0.984 282 S CB 0.006 63.243 63.200 0.062 0.000 0.874 282 S HN 0.413 nan 8.310 nan 0.000 0.451 283 A N 1.641 124.479 122.820 0.031 0.000 2.316 283 A HA 0.362 4.685 4.320 0.004 0.000 0.284 283 A C -0.180 177.414 177.584 0.018 0.000 1.115 283 A CA -0.478 51.564 52.037 0.010 0.000 0.812 283 A CB 0.209 19.197 19.000 -0.021 0.000 1.064 283 A HN 0.365 nan 8.150 nan 0.000 0.489 284 E N 1.901 122.110 120.200 0.015 0.000 2.081 284 E HA 0.167 4.519 4.350 0.004 0.000 0.270 284 E C -0.037 176.569 176.600 0.010 0.000 1.180 284 E CA 0.013 56.426 56.400 0.023 0.000 0.926 284 E CB 0.270 29.981 29.700 0.019 0.000 1.035 284 E HN 0.598 nan 8.360 nan 0.000 0.418 285 L N 2.140 123.381 121.223 0.031 0.000 2.470 285 L HA 0.134 4.477 4.340 0.004 0.000 0.219 285 L C 1.334 178.211 176.870 0.011 0.000 1.071 285 L CA 0.469 55.322 54.840 0.021 0.000 0.850 285 L CB 0.467 42.597 42.059 0.118 0.000 1.040 285 L HN 0.421 nan 8.230 nan 0.000 0.475 286 A N -0.030 122.831 122.820 0.070 0.000 3.159 286 A HA 0.383 4.706 4.320 0.004 0.000 0.301 286 A C -0.009 177.599 177.584 0.041 0.000 1.271 286 A CA -0.322 51.754 52.037 0.065 0.000 0.998 286 A CB -0.367 18.718 19.000 0.142 0.000 1.101 286 A HN 0.127 nan 8.150 nan 0.000 0.610 287 L N 0.000 121.234 121.223 0.018 0.000 2.949 287 L HA 0.000 4.343 4.340 0.004 0.000 0.249 287 L CA 0.000 54.851 54.840 0.018 0.000 0.813 287 L CB 0.000 42.065 42.059 0.009 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502