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 3e6m_1_A DATA FIRST_RESID 8 DATA SEQUENCE PKPSFPYGSP GELNSFLPYL LTRITHIWSS ELNQALASEK LPTPKLRLLS DATA SEQUENCE SLSAYGELTV GQLATLGVXE QSTTSRTVDQ LVDEGLAARS IXXXDQRKRT DATA SEQUENCE VVLTRKGKKK LAEISPLIND FHAELVGNVD PDKLQTCIEV LGEILKGKT 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.312 177.300 0.020 0.000 1.155 8 P CA 0.000 63.107 63.100 0.012 0.000 0.800 8 P CB 0.000 31.702 31.700 0.004 0.000 0.726 9 K N 1.475 121.894 120.400 0.031 0.000 2.580 9 K HA 0.233 4.552 4.320 -0.002 0.000 0.278 9 K C -2.106 174.530 176.600 0.061 0.000 0.960 9 K CA -0.447 55.871 56.287 0.051 0.000 0.988 9 K CB -0.631 31.907 32.500 0.064 0.000 0.887 9 K HN 0.209 nan 8.250 nan 0.000 0.509 10 P HA 0.066 nan 4.420 nan 0.000 0.271 10 P C -0.937 176.456 177.300 0.154 0.000 1.220 10 P CA -0.390 62.795 63.100 0.142 0.000 0.768 10 P CB 1.179 33.041 31.700 0.270 0.000 0.848 11 S N 2.724 118.369 115.700 -0.093 0.000 2.600 11 S HA 0.577 5.046 4.470 -0.002 0.000 0.300 11 S C -0.509 173.619 174.600 -0.786 0.000 1.087 11 S CA -0.905 57.153 58.200 -0.236 0.000 0.965 11 S CB 0.744 63.881 63.200 -0.106 0.000 1.089 11 S HN 0.254 nan 8.310 nan 0.000 0.496 12 F N 3.123 122.488 119.950 -0.975 0.000 2.572 12 F HA 0.396 4.922 4.527 -0.002 0.000 0.370 12 F C -1.928 173.553 175.800 -0.532 0.000 1.103 12 F CA -1.062 56.331 58.000 -1.012 0.000 1.286 12 F CB 0.280 38.915 39.000 -0.608 0.000 1.105 12 F HN 0.461 nan 8.300 nan 0.000 0.583 13 P HA 0.156 nan 4.420 nan 0.000 0.278 13 P C -1.575 175.134 177.300 -0.986 0.000 1.238 13 P CA -0.085 62.136 63.100 -1.464 0.000 0.794 13 P CB 0.338 31.496 31.700 -0.902 0.000 0.955 14 Y N -0.245 119.722 120.300 -0.555 0.000 2.301 14 Y HA 0.445 4.995 4.550 -0.001 0.000 0.328 14 Y C 1.916 177.670 175.900 -0.243 0.000 1.242 14 Y CA 0.334 58.245 58.100 -0.315 0.000 1.323 14 Y CB 0.574 38.873 38.460 -0.268 0.000 1.266 14 Y HN 0.541 nan 8.280 nan 0.000 0.527 15 G N -0.219 108.570 108.800 -0.019 0.000 3.192 15 G HA2 0.261 4.220 3.960 -0.002 0.000 0.239 15 G HA3 0.261 4.220 3.960 -0.002 0.000 0.239 15 G C -0.203 174.676 174.900 -0.035 0.000 1.084 15 G CA 0.321 45.388 45.100 -0.055 0.000 0.784 15 G HN 0.575 nan 8.290 nan 0.000 0.540 16 S N -1.034 114.653 115.700 -0.021 0.000 2.618 16 S HA 0.630 5.099 4.470 -0.002 0.000 0.277 16 S C -2.428 172.140 174.600 -0.053 0.000 1.138 16 S CA -1.011 57.170 58.200 -0.032 0.000 0.844 16 S CB 2.044 65.230 63.200 -0.022 0.000 1.127 16 S HN -0.158 nan 8.310 nan 0.000 0.474 17 P HA 0.120 nan 4.420 nan 0.000 0.220 17 P C 1.439 178.685 177.300 -0.091 0.000 1.148 17 P CA 1.401 64.455 63.100 -0.076 0.000 0.803 17 P CB -0.306 31.370 31.700 -0.039 0.000 0.782 18 G N -0.513 108.251 108.800 -0.061 0.000 2.494 18 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 18 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 18 G C 1.447 176.302 174.900 -0.076 0.000 1.140 18 G CA 0.216 45.286 45.100 -0.051 0.000 0.801 18 G HN 0.254 nan 8.290 nan 0.000 0.536 19 E N -0.469 119.675 120.200 -0.094 0.000 2.076 19 E HA 0.004 4.353 4.350 -0.002 0.000 0.190 19 E C 2.293 178.669 176.600 -0.373 0.000 0.979 19 E CA 0.163 56.473 56.400 -0.149 0.000 0.807 19 E CB -0.097 29.596 29.700 -0.013 0.000 0.761 19 E HN 0.240 nan 8.360 nan 0.000 0.454 20 L N 1.636 122.643 121.223 -0.360 0.000 2.079 20 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 20 L C 1.343 177.987 176.870 -0.378 0.000 1.081 20 L CA 1.733 56.292 54.840 -0.469 0.000 0.752 20 L CB -0.558 41.168 42.059 -0.555 0.000 0.896 20 L HN 0.094 nan 8.230 nan 0.000 0.433 21 N N -2.083 116.478 118.700 -0.231 0.000 2.609 21 N HA -0.109 4.629 4.740 -0.002 0.000 0.190 21 N C 1.158 176.691 175.510 0.038 0.000 1.157 21 N CA 0.686 53.729 53.050 -0.012 0.000 0.918 21 N CB 0.067 38.558 38.487 0.006 0.000 0.978 21 N HN 0.167 nan 8.380 nan 0.000 0.448 22 S N -0.678 115.006 115.700 -0.028 0.000 2.701 22 S HA 0.164 4.633 4.470 -0.002 0.000 0.242 22 S C -0.632 173.991 174.600 0.038 0.000 1.025 22 S CA -0.625 57.576 58.200 0.001 0.000 1.016 22 S CB 0.106 63.291 63.200 -0.025 0.000 0.977 22 S HN 0.233 nan 8.310 nan 0.000 0.546 23 F N 2.706 122.555 119.950 -0.169 0.000 2.350 23 F HA 0.405 4.931 4.527 -0.003 0.000 0.365 23 F C 0.708 176.541 175.800 0.055 0.000 1.122 23 F CA -1.360 56.562 58.000 -0.129 0.000 1.139 23 F CB 0.471 39.283 39.000 -0.314 0.000 1.220 23 F HN 0.053 nan 8.300 nan 0.000 0.499 24 L N 8.545 129.610 121.223 -0.264 0.000 2.021 24 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 24 L C -0.993 175.657 176.870 -0.366 0.000 1.074 24 L CA 2.185 56.877 54.840 -0.246 0.000 0.760 24 L CB -1.229 40.730 42.059 -0.166 0.000 0.889 24 L HN 0.454 nan 8.230 nan 0.000 0.433 25 P HA -0.209 nan 4.420 nan 0.000 0.220 25 P C 1.086 178.246 177.300 -0.233 0.000 1.148 25 P CA 1.425 64.221 63.100 -0.507 0.000 0.803 25 P CB -0.185 31.091 31.700 -0.706 0.000 0.782 26 Y N -0.404 119.732 120.300 -0.273 0.000 2.314 26 Y HA 0.012 4.560 4.550 -0.003 0.000 0.294 26 Y C 1.910 177.805 175.900 -0.009 0.000 1.119 26 Y CA 1.013 59.121 58.100 0.015 0.000 1.179 26 Y CB -0.814 37.773 38.460 0.213 0.000 1.025 26 Y HN -0.239 nan 8.280 nan 0.000 0.541 27 L N -0.070 121.081 121.223 -0.121 0.000 2.027 27 L HA -0.204 4.134 4.340 -0.002 0.000 0.206 27 L C 2.452 179.212 176.870 -0.184 0.000 1.074 27 L CA 1.192 55.924 54.840 -0.180 0.000 0.745 27 L CB -0.645 41.411 42.059 -0.005 0.000 0.898 27 L HN 0.314 nan 8.230 nan 0.000 0.433 28 L N -0.449 120.690 121.223 -0.140 0.000 2.043 28 L HA -0.296 4.043 4.340 -0.002 0.000 0.212 28 L C 2.810 179.623 176.870 -0.095 0.000 1.075 28 L CA 2.177 56.954 54.840 -0.105 0.000 0.752 28 L CB -0.819 41.178 42.059 -0.103 0.000 0.891 28 L HN 0.444 nan 8.230 nan 0.000 0.432 29 T N -1.632 112.847 114.554 -0.126 0.000 2.851 29 T HA -0.114 4.235 4.350 -0.002 0.000 0.262 29 T C 2.116 176.773 174.700 -0.073 0.000 1.043 29 T CA 0.503 62.555 62.100 -0.081 0.000 1.140 29 T CB 0.011 68.840 68.868 -0.066 0.000 0.872 29 T HN 0.120 nan 8.240 nan 0.000 0.446 30 R N 0.861 121.239 120.500 -0.203 0.000 2.105 30 R HA 0.083 4.422 4.340 -0.002 0.000 0.239 30 R C 2.435 178.730 176.300 -0.010 0.000 1.135 30 R CA 1.251 57.268 56.100 -0.139 0.000 0.967 30 R CB -0.905 29.210 30.300 -0.308 0.000 0.861 30 R HN 0.544 nan 8.270 nan 0.000 0.442 31 I N -0.092 120.460 120.570 -0.029 0.000 2.500 31 I HA -0.147 4.021 4.170 -0.002 0.000 0.252 31 I C 1.767 177.944 176.117 0.101 0.000 1.142 31 I CA 1.069 62.392 61.300 0.037 0.000 1.451 31 I CB -0.325 37.682 38.000 0.011 0.000 1.093 31 I HN 0.071 nan 8.210 nan 0.000 0.430 32 T N -1.085 113.518 114.554 0.082 0.000 2.896 32 T HA -0.172 4.176 4.350 -0.002 0.000 0.263 32 T C 1.866 176.671 174.700 0.176 0.000 1.050 32 T CA 1.170 63.346 62.100 0.125 0.000 1.140 32 T CB -0.297 68.610 68.868 0.065 0.000 0.877 32 T HN 0.364 nan 8.240 nan 0.000 0.457 33 H N 0.835 119.937 119.070 0.053 0.000 2.421 33 H HA 0.127 4.681 4.556 -0.002 0.000 0.298 33 H C 1.932 177.301 175.328 0.067 0.000 1.087 33 H CA 1.202 57.279 56.048 0.048 0.000 1.330 33 H CB -0.412 29.360 29.762 0.017 0.000 1.388 33 H HN 0.309 nan 8.280 nan 0.000 0.526 34 I N -0.517 120.086 120.570 0.055 0.000 2.233 34 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 34 I C 2.464 178.624 176.117 0.072 0.000 1.093 34 I CA 0.932 62.245 61.300 0.022 0.000 1.380 34 I CB -0.349 37.702 38.000 0.084 0.000 1.067 34 I HN 0.494 nan 8.210 nan 0.000 0.413 35 W N 1.385 122.682 121.300 -0.006 0.000 2.354 35 W HA -0.264 4.393 4.660 -0.004 0.000 0.315 35 W C 2.709 179.220 176.519 -0.013 0.000 1.206 35 W CA 1.915 59.276 57.345 0.026 0.000 1.290 35 W CB -0.490 28.986 29.460 0.027 0.000 1.152 35 W HN 0.201 nan 8.180 nan 0.000 0.489 36 S N 0.145 115.906 115.700 0.102 0.000 2.447 36 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 36 S C 1.908 176.404 174.600 -0.173 0.000 1.006 36 S CA 1.803 59.984 58.200 -0.031 0.000 0.957 36 S CB -0.391 62.863 63.200 0.090 0.000 0.773 36 S HN 0.209 nan 8.310 nan 0.000 0.507 37 S N 1.143 116.712 115.700 -0.218 0.000 2.371 37 S HA 0.073 4.541 4.470 -0.002 0.000 0.221 37 S C 1.733 176.226 174.600 -0.180 0.000 1.036 37 S CA 0.890 58.946 58.200 -0.241 0.000 0.965 37 S CB -0.297 62.687 63.200 -0.361 0.000 0.845 37 S HN 0.686 nan 8.310 nan 0.000 0.475 38 E N 0.486 120.593 120.200 -0.156 0.000 2.268 38 E HA -0.052 4.297 4.350 -0.002 0.000 0.195 38 E C 1.698 178.207 176.600 -0.152 0.000 0.995 38 E CA 0.492 56.858 56.400 -0.056 0.000 0.836 38 E CB -0.026 29.714 29.700 0.066 0.000 0.763 38 E HN 0.234 nan 8.360 nan 0.000 0.491 39 L N 0.737 121.702 121.223 -0.430 0.000 2.298 39 L HA 0.026 4.365 4.340 -0.002 0.000 0.209 39 L C 1.401 178.030 176.870 -0.403 0.000 1.084 39 L CA 1.279 55.716 54.840 -0.672 0.000 0.816 39 L CB -0.013 41.467 42.059 -0.966 0.000 0.967 39 L HN 0.005 nan 8.230 nan 0.000 0.460 40 N N -0.655 117.885 118.700 -0.268 0.000 2.309 40 N HA -0.214 4.525 4.740 -0.002 0.000 0.182 40 N C 1.291 176.719 175.510 -0.137 0.000 1.018 40 N CA 1.102 54.050 53.050 -0.170 0.000 0.876 40 N CB 0.012 38.428 38.487 -0.117 0.000 0.972 40 N HN 0.581 nan 8.380 nan 0.000 0.434 41 Q N 0.167 119.889 119.800 -0.130 0.000 2.356 41 Q HA 0.270 4.608 4.340 -0.002 0.000 0.205 41 Q C 1.371 177.326 176.000 -0.074 0.000 0.901 41 Q CA 0.191 55.945 55.803 -0.083 0.000 0.938 41 Q CB 0.436 29.140 28.738 -0.056 0.000 1.081 41 Q HN 0.161 nan 8.270 nan 0.000 0.517 42 A N 0.332 123.078 122.820 -0.125 0.000 2.115 42 A HA 0.143 4.462 4.320 -0.002 0.000 0.211 42 A C 1.706 179.197 177.584 -0.155 0.000 1.169 42 A CA 0.081 52.053 52.037 -0.109 0.000 0.787 42 A CB 0.073 19.004 19.000 -0.115 0.000 0.858 42 A HN 0.324 nan 8.150 nan 0.000 0.474 43 L N -0.405 120.699 121.223 -0.199 0.000 2.240 43 L HA 0.110 4.448 4.340 -0.002 0.000 0.211 43 L C 2.735 179.547 176.870 -0.097 0.000 1.106 43 L CA 1.341 56.087 54.840 -0.156 0.000 0.793 43 L CB -0.687 41.270 42.059 -0.170 0.000 0.927 43 L HN 0.376 nan 8.230 nan 0.000 0.446 44 A N -1.259 121.509 122.820 -0.086 0.000 1.986 44 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 44 A C 2.465 180.022 177.584 -0.044 0.000 1.171 44 A CA 2.158 54.161 52.037 -0.057 0.000 0.640 44 A CB -0.718 18.252 19.000 -0.049 0.000 0.811 44 A HN 0.465 nan 8.150 nan 0.000 0.451 45 S N 0.267 115.941 115.700 -0.044 0.000 2.354 45 S HA -0.163 4.306 4.470 -0.002 0.000 0.219 45 S C 1.746 176.328 174.600 -0.030 0.000 1.035 45 S CA 1.470 59.652 58.200 -0.031 0.000 1.037 45 S CB -0.434 62.751 63.200 -0.026 0.000 0.956 45 S HN 0.755 nan 8.310 nan 0.000 0.428 46 E N 1.795 121.972 120.200 -0.038 0.000 2.409 46 E HA -0.133 4.215 4.350 -0.002 0.000 0.198 46 E C 0.588 177.169 176.600 -0.032 0.000 1.024 46 E CA 0.665 57.045 56.400 -0.033 0.000 0.861 46 E CB -0.646 29.030 29.700 -0.039 0.000 0.788 46 E HN 0.815 nan 8.360 nan 0.000 0.521 47 K N 0.631 121.009 120.400 -0.037 0.000 3.213 47 K HA -0.213 4.106 4.320 -0.002 0.000 0.266 47 K C -0.239 176.342 176.600 -0.031 0.000 0.911 47 K CA 0.591 56.858 56.287 -0.034 0.000 0.684 47 K CB -2.011 30.473 32.500 -0.025 0.000 1.402 47 K HN 0.168 nan 8.250 nan 0.000 0.465 48 L N 0.299 121.499 121.223 -0.038 0.000 2.407 48 L HA 0.453 4.792 4.340 -0.002 0.000 0.261 48 L C -2.392 174.453 176.870 -0.042 0.000 1.108 48 L CA -2.104 52.716 54.840 -0.034 0.000 0.995 48 L CB 0.609 42.649 42.059 -0.032 0.000 1.349 48 L HN 0.062 nan 8.230 nan 0.000 0.423 49 P HA 0.028 nan 4.420 nan 0.000 0.269 49 P C 0.973 178.250 177.300 -0.038 0.000 1.211 49 P CA 0.175 63.251 63.100 -0.041 0.000 0.781 49 P CB 0.553 32.235 31.700 -0.029 0.000 0.877 50 T N 2.550 117.078 114.554 -0.043 0.000 2.649 50 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 50 T C -0.889 173.806 174.700 -0.009 0.000 1.036 50 T CA 2.396 64.481 62.100 -0.025 0.000 1.157 50 T CB -1.719 67.137 68.868 -0.020 0.000 0.861 50 T HN 0.537 nan 8.240 nan 0.000 0.445 51 P HA -0.139 nan 4.420 nan 0.000 0.211 51 P C 1.384 178.679 177.300 -0.008 0.000 1.181 51 P CA 1.559 64.655 63.100 -0.008 0.000 0.929 51 P CB -0.103 31.591 31.700 -0.010 0.000 0.789 52 K N -1.127 119.266 120.400 -0.012 0.000 2.209 52 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 52 K C 2.049 178.644 176.600 -0.008 0.000 1.048 52 K CA 0.910 57.191 56.287 -0.010 0.000 0.940 52 K CB -0.772 31.720 32.500 -0.013 0.000 0.729 52 K HN 0.105 nan 8.250 nan 0.000 0.451 53 L N 1.367 122.584 121.223 -0.009 0.000 2.044 53 L HA -0.084 4.255 4.340 -0.002 0.000 0.205 53 L C 2.191 179.066 176.870 0.008 0.000 1.075 53 L CA 1.443 56.281 54.840 -0.003 0.000 0.747 53 L CB -0.230 41.823 42.059 -0.009 0.000 0.903 53 L HN -0.030 nan 8.230 nan 0.000 0.435 54 R N -0.427 120.079 120.500 0.010 0.000 2.083 54 R HA -0.149 4.189 4.340 -0.002 0.000 0.237 54 R C 2.199 178.500 176.300 0.002 0.000 1.137 54 R CA 1.661 57.768 56.100 0.012 0.000 0.951 54 R CB -1.071 29.234 30.300 0.008 0.000 0.851 54 R HN 0.332 nan 8.270 nan 0.000 0.434 55 L N 0.724 121.946 121.223 -0.003 0.000 2.056 55 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 55 L C 2.428 179.298 176.870 0.001 0.000 1.078 55 L CA 1.374 56.210 54.840 -0.007 0.000 0.749 55 L CB -0.654 41.400 42.059 -0.009 0.000 0.901 55 L HN 0.110 nan 8.230 nan 0.000 0.433 56 L N -1.999 119.227 121.223 0.005 0.000 2.056 56 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 56 L C 2.676 179.559 176.870 0.020 0.000 1.078 56 L CA 1.273 56.119 54.840 0.011 0.000 0.749 56 L CB -0.750 41.313 42.059 0.008 0.000 0.901 56 L HN 0.226 nan 8.230 nan 0.000 0.433 57 S N -0.411 115.302 115.700 0.021 0.000 2.374 57 S HA -0.213 4.255 4.470 -0.002 0.000 0.227 57 S C 2.179 176.808 174.600 0.049 0.000 1.037 57 S CA 1.970 60.188 58.200 0.030 0.000 1.024 57 S CB -0.101 63.115 63.200 0.027 0.000 0.861 57 S HN 0.463 nan 8.310 nan 0.000 0.456 58 S N 1.367 117.090 115.700 0.038 0.000 2.357 58 S HA 0.077 4.545 4.470 -0.002 0.000 0.221 58 S C 1.825 176.486 174.600 0.101 0.000 1.031 58 S CA 1.117 59.348 58.200 0.052 0.000 0.982 58 S CB -0.467 62.711 63.200 -0.037 0.000 0.853 58 S HN 0.438 nan 8.310 nan 0.000 0.458 59 L N 1.469 122.727 121.223 0.057 0.000 2.141 59 L HA -0.066 4.272 4.340 -0.002 0.000 0.209 59 L C 2.730 179.642 176.870 0.071 0.000 1.094 59 L CA 1.115 55.994 54.840 0.064 0.000 0.763 59 L CB -0.507 41.572 42.059 0.033 0.000 0.908 59 L HN 0.356 nan 8.230 nan 0.000 0.437 60 S N -0.317 115.418 115.700 0.059 0.000 2.402 60 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 60 S C 2.007 176.636 174.600 0.049 0.000 1.021 60 S CA 1.209 59.436 58.200 0.044 0.000 0.974 60 S CB 0.040 63.260 63.200 0.033 0.000 0.800 60 S HN 0.430 nan 8.310 nan 0.000 0.484 61 A N -0.675 122.203 122.820 0.097 0.000 1.911 61 A HA 0.272 4.590 4.320 -0.002 0.000 0.212 61 A C 1.685 179.276 177.584 0.011 0.000 1.189 61 A CA 0.709 52.791 52.037 0.076 0.000 0.639 61 A CB -0.598 18.505 19.000 0.171 0.000 0.839 61 A HN 0.680 nan 8.150 nan 0.000 0.449 62 Y N -1.539 118.755 120.300 -0.012 0.000 2.481 62 Y HA 0.345 4.893 4.550 -0.002 0.000 0.258 62 Y C 2.000 177.895 175.900 -0.008 0.000 1.103 62 Y CA 0.383 58.476 58.100 -0.010 0.000 1.287 62 Y CB 0.725 39.178 38.460 -0.011 0.000 1.108 62 Y HN 0.508 nan 8.280 nan 0.000 0.529 63 G N 0.908 109.782 108.800 0.124 0.000 4.794 63 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.275 63 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.275 63 G C 0.028 174.964 174.900 0.059 0.000 1.648 63 G CA 0.083 45.222 45.100 0.065 0.000 1.154 63 G HN 0.258 nan 8.290 nan 0.000 0.680 64 E N 0.875 121.110 120.200 0.060 0.000 2.182 64 E HA 0.652 5.001 4.350 -0.002 0.000 0.258 64 E C -0.660 175.966 176.600 0.042 0.000 0.879 64 E CA -0.617 55.807 56.400 0.040 0.000 0.754 64 E CB 0.740 30.457 29.700 0.028 0.000 1.162 64 E HN 0.480 nan 8.360 nan 0.000 0.419 65 L N 2.844 124.082 121.223 0.025 0.000 2.341 65 L HA 0.493 4.832 4.340 -0.002 0.000 0.267 65 L C 0.567 177.433 176.870 -0.006 0.000 1.009 65 L CA -1.021 53.822 54.840 0.006 0.000 0.819 65 L CB 2.080 44.127 42.059 -0.019 0.000 1.323 65 L HN 0.606 nan 8.230 nan 0.000 0.425 66 T N -1.964 112.581 114.554 -0.014 0.000 2.788 66 T HA 0.180 4.529 4.350 -0.002 0.000 0.287 66 T C 1.206 175.892 174.700 -0.024 0.000 1.007 66 T CA -0.204 61.886 62.100 -0.016 0.000 1.005 66 T CB 1.397 70.256 68.868 -0.015 0.000 1.012 66 T HN 0.484 nan 8.240 nan 0.000 0.530 67 V N -0.348 119.554 119.914 -0.020 0.000 2.548 67 V HA 0.196 4.315 4.120 -0.002 0.000 0.249 67 V C 2.441 178.517 176.094 -0.029 0.000 1.055 67 V CA 1.730 64.017 62.300 -0.023 0.000 1.065 67 V CB -1.706 30.107 31.823 -0.016 0.000 0.681 67 V HN 1.018 nan 8.190 nan 0.000 0.462 68 G N -0.349 108.434 108.800 -0.028 0.000 2.418 68 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 68 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 68 G C 1.527 176.400 174.900 -0.046 0.000 1.158 68 G CA 1.029 46.110 45.100 -0.031 0.000 0.771 68 G HN 0.601 nan 8.290 nan 0.000 0.545 69 Q N -0.319 119.449 119.800 -0.054 0.000 2.079 69 Q HA 0.073 4.412 4.340 -0.002 0.000 0.200 69 Q C 2.675 178.609 176.000 -0.110 0.000 0.974 69 Q CA 0.751 56.502 55.803 -0.087 0.000 0.840 69 Q CB -0.242 28.444 28.738 -0.087 0.000 0.898 69 Q HN 0.424 nan 8.270 nan 0.000 0.430 70 L N 0.202 121.375 121.223 -0.083 0.000 2.042 70 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 70 L C 2.453 179.281 176.870 -0.069 0.000 1.076 70 L CA 1.035 55.828 54.840 -0.078 0.000 0.749 70 L CB -0.530 41.500 42.059 -0.048 0.000 0.893 70 L HN 0.225 nan 8.230 nan 0.000 0.432 71 A N -1.023 121.764 122.820 -0.054 0.000 2.067 71 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 71 A C 2.268 179.821 177.584 -0.052 0.000 1.158 71 A CA 2.050 54.061 52.037 -0.043 0.000 0.661 71 A CB -0.609 18.371 19.000 -0.033 0.000 0.801 71 A HN 0.393 nan 8.150 nan 0.000 0.452 72 T N 0.284 114.796 114.554 -0.070 0.000 2.671 72 T HA -0.005 4.344 4.350 -0.002 0.000 0.250 72 T C 1.840 176.484 174.700 -0.094 0.000 1.068 72 T CA 1.296 63.350 62.100 -0.077 0.000 1.177 72 T CB -0.478 68.338 68.868 -0.086 0.000 0.876 72 T HN 0.331 nan 8.240 nan 0.000 0.405 73 L N 0.867 122.003 121.223 -0.145 0.000 2.051 73 L HA -0.090 4.249 4.340 -0.002 0.000 0.214 73 L C 2.694 179.505 176.870 -0.098 0.000 1.076 73 L CA 1.496 56.236 54.840 -0.165 0.000 0.758 73 L CB -0.767 41.116 42.059 -0.293 0.000 0.890 73 L HN 0.400 nan 8.230 nan 0.000 0.433 74 G N -1.228 107.524 108.800 -0.080 0.000 2.848 74 G HA2 0.273 4.232 3.960 -0.002 0.000 0.208 74 G HA3 0.273 4.232 3.960 -0.002 0.000 0.208 74 G C 0.608 175.490 174.900 -0.031 0.000 1.152 74 G CA 0.350 45.422 45.100 -0.046 0.000 0.789 74 G HN 0.142 nan 8.290 nan 0.000 0.531 78 Q N 0.467 120.259 119.800 -0.014 0.000 2.050 78 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 78 Q C 1.893 177.886 176.000 -0.012 0.000 0.980 78 Q CA 2.391 58.185 55.803 -0.014 0.000 0.840 78 Q CB -0.129 28.601 28.738 -0.014 0.000 0.898 78 Q HN 0.661 nan 8.270 nan 0.000 0.424 79 S N -0.359 115.335 115.700 -0.009 0.000 2.356 79 S HA -0.125 4.343 4.470 -0.002 0.000 0.223 79 S C 2.120 176.715 174.600 -0.008 0.000 1.032 79 S CA 1.714 59.909 58.200 -0.008 0.000 1.005 79 S CB -0.802 62.395 63.200 -0.006 0.000 0.867 79 S HN 0.245 nan 8.310 nan 0.000 0.449 80 T N 2.363 116.913 114.554 -0.007 0.000 2.652 80 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 80 T C 2.019 176.714 174.700 -0.009 0.000 1.039 80 T CA 2.012 64.108 62.100 -0.007 0.000 1.153 80 T CB -1.279 67.585 68.868 -0.006 0.000 0.863 80 T HN 0.593 nan 8.240 nan 0.000 0.428 81 T N 1.718 116.265 114.554 -0.011 0.000 2.564 81 T HA -0.229 4.119 4.350 -0.002 0.000 0.264 81 T C 2.228 176.921 174.700 -0.012 0.000 1.100 81 T CA 1.982 64.074 62.100 -0.014 0.000 1.171 81 T CB -0.880 67.977 68.868 -0.018 0.000 0.863 81 T HN 0.434 nan 8.240 nan 0.000 0.430 82 S N 0.593 116.286 115.700 -0.011 0.000 2.387 82 S HA -0.170 4.299 4.470 -0.002 0.000 0.230 82 S C 2.142 176.738 174.600 -0.008 0.000 1.035 82 S CA 1.366 59.560 58.200 -0.009 0.000 1.014 82 S CB -0.231 62.964 63.200 -0.009 0.000 0.836 82 S HN 0.439 nan 8.310 nan 0.000 0.466 83 R N -0.170 120.325 120.500 -0.007 0.000 2.061 83 R HA -0.027 4.311 4.340 -0.002 0.000 0.230 83 R C 2.471 178.768 176.300 -0.007 0.000 1.140 83 R CA 1.875 57.971 56.100 -0.006 0.000 0.940 83 R CB -1.149 29.148 30.300 -0.006 0.000 0.839 83 R HN 0.367 nan 8.270 nan 0.000 0.429 84 T N 0.938 115.488 114.554 -0.007 0.000 2.946 84 T HA -0.071 4.278 4.350 -0.002 0.000 0.271 84 T C 1.861 176.556 174.700 -0.007 0.000 1.104 84 T CA 0.894 62.989 62.100 -0.008 0.000 1.114 84 T CB -0.051 68.812 68.868 -0.008 0.000 0.867 84 T HN 0.007 nan 8.240 nan 0.000 0.513 85 V N 1.595 121.504 119.914 -0.008 0.000 2.488 85 V HA -0.080 4.039 4.120 -0.002 0.000 0.246 85 V C 2.173 178.263 176.094 -0.005 0.000 1.046 85 V CA 1.360 63.656 62.300 -0.007 0.000 1.053 85 V CB -0.317 31.502 31.823 -0.008 0.000 0.679 85 V HN 0.398 nan 8.190 nan 0.000 0.458 86 D N -0.384 120.013 120.400 -0.005 0.000 2.219 86 D HA -0.126 4.513 4.640 -0.002 0.000 0.205 86 D C 2.210 178.507 176.300 -0.004 0.000 0.970 86 D CA 0.800 54.797 54.000 -0.004 0.000 0.851 86 D CB -0.043 40.755 40.800 -0.004 0.000 0.943 86 D HN 0.527 nan 8.370 nan 0.000 0.488 87 Q N 0.388 120.185 119.800 -0.005 0.000 1.942 87 Q HA -0.050 4.289 4.340 -0.002 0.000 0.203 87 Q C 2.539 178.536 176.000 -0.005 0.000 0.987 87 Q CA 0.767 56.567 55.803 -0.005 0.000 0.844 87 Q CB -0.286 28.448 28.738 -0.006 0.000 0.911 87 Q HN 0.254 nan 8.270 nan 0.000 0.423 88 L N 0.572 121.792 121.223 -0.005 0.000 2.197 88 L HA -0.227 4.111 4.340 -0.002 0.000 0.215 88 L C 2.365 179.233 176.870 -0.003 0.000 1.095 88 L CA 0.672 55.510 54.840 -0.004 0.000 0.764 88 L CB -0.586 41.471 42.059 -0.004 0.000 0.897 88 L HN 0.131 nan 8.230 nan 0.000 0.436 89 V N -0.323 119.590 119.914 -0.003 0.000 2.244 89 V HA -0.270 3.849 4.120 -0.002 0.000 0.244 89 V C 1.974 178.066 176.094 -0.002 0.000 1.042 89 V CA 2.064 64.363 62.300 -0.002 0.000 1.006 89 V CB -0.406 31.416 31.823 -0.002 0.000 0.641 89 V HN 0.358 nan 8.190 nan 0.000 0.446 90 D N -0.173 120.226 120.400 -0.003 0.000 2.218 90 D HA -0.129 4.510 4.640 -0.002 0.000 0.204 90 D C 2.079 178.377 176.300 -0.003 0.000 0.976 90 D CA 0.883 54.882 54.000 -0.003 0.000 0.853 90 D CB -0.112 40.686 40.800 -0.003 0.000 0.939 90 D HN 0.566 nan 8.370 nan 0.000 0.481 91 E N -0.827 119.371 120.200 -0.003 0.000 2.502 91 E HA 0.183 4.532 4.350 -0.002 0.000 0.194 91 E C 1.219 177.817 176.600 -0.003 0.000 1.062 91 E CA 0.381 56.779 56.400 -0.003 0.000 0.867 91 E CB 0.329 30.026 29.700 -0.004 0.000 0.888 91 E HN 0.247 nan 8.360 nan 0.000 0.510 92 G N 1.134 109.933 108.800 -0.002 0.000 2.136 92 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.242 92 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.242 92 G C 0.740 175.640 174.900 -0.001 0.000 0.989 92 G CA 0.273 45.372 45.100 -0.001 0.000 0.682 92 G HN 0.277 nan 8.290 nan 0.000 0.522 93 L N -0.732 120.490 121.223 -0.001 0.000 2.416 93 L HA 0.620 4.958 4.340 -0.002 0.000 0.216 93 L C 1.407 178.278 176.870 0.001 0.000 1.098 93 L CA 0.993 55.833 54.840 -0.000 0.000 0.840 93 L CB 0.016 42.075 42.059 -0.001 0.000 0.981 93 L HN 0.587 nan 8.230 nan 0.000 0.462 94 A N -0.377 122.443 122.820 0.001 0.000 2.593 94 A HA 0.889 5.208 4.320 -0.002 0.000 0.290 94 A C -1.326 176.259 177.584 0.001 0.000 1.126 94 A CA -0.030 52.008 52.037 0.002 0.000 0.695 94 A CB 1.539 20.540 19.000 0.002 0.000 1.290 94 A HN 0.007 nan 8.150 nan 0.000 0.414 95 A N 0.272 123.094 122.820 0.002 0.000 2.530 95 A HA 0.888 5.206 4.320 -0.002 0.000 0.288 95 A C -0.898 176.687 177.584 0.002 0.000 1.172 95 A CA -0.806 51.232 52.037 0.002 0.000 0.733 95 A CB 1.085 20.087 19.000 0.002 0.000 1.320 95 A HN 0.725 nan 8.150 nan 0.000 0.419 96 R N 0.143 120.644 120.500 0.001 0.000 2.643 96 R HA 0.814 5.153 4.340 -0.002 0.000 0.272 96 R C 0.007 176.308 176.300 0.002 0.000 0.995 96 R CA 0.107 56.208 56.100 0.001 0.000 1.032 96 R CB 1.053 31.353 30.300 -0.000 0.000 1.126 96 R HN 1.029 nan 8.270 nan 0.000 0.505 97 S N -1.528 114.173 115.700 0.002 0.000 3.576 97 S HA 0.894 5.363 4.470 -0.002 0.000 0.321 97 S C 0.161 174.762 174.600 0.003 0.000 1.174 97 S CA -0.151 58.051 58.200 0.003 0.000 1.102 97 S CB 0.244 63.447 63.200 0.004 0.000 1.467 97 S HN 0.684 nan 8.310 nan 0.000 0.701 103 Q N -0.806 118.996 119.800 0.004 0.000 2.527 103 Q HA 0.801 5.140 4.340 -0.002 0.000 0.220 103 Q C -0.210 175.791 176.000 0.003 0.000 1.014 103 Q CA -0.286 55.519 55.803 0.003 0.000 0.978 103 Q CB 1.090 29.831 28.738 0.004 0.000 1.245 103 Q HN 0.699 nan 8.270 nan 0.000 0.513 104 R N 1.417 121.919 120.500 0.002 0.000 2.547 104 R HA 0.249 4.588 4.340 -0.002 0.000 0.280 104 R C -1.008 175.292 176.300 0.000 0.000 1.630 104 R CA -0.157 55.944 56.100 0.001 0.000 1.470 104 R CB 0.477 30.777 30.300 0.001 0.000 1.178 104 R HN 0.903 nan 8.270 nan 0.000 0.591 105 K N 1.246 121.646 120.400 -0.000 0.000 2.197 105 K HA 0.468 4.787 4.320 -0.002 0.000 0.247 105 K C -0.644 175.956 176.600 -0.001 0.000 1.077 105 K CA -0.868 55.419 56.287 -0.001 0.000 0.882 105 K CB 1.273 33.771 32.500 -0.003 0.000 1.396 105 K HN 0.283 nan 8.250 nan 0.000 0.482 106 R N 1.188 121.686 120.500 -0.003 0.000 2.419 106 R HA 0.190 4.529 4.340 -0.002 0.000 0.305 106 R C -0.170 176.128 176.300 -0.003 0.000 1.242 106 R CA -0.456 55.642 56.100 -0.003 0.000 1.105 106 R CB -0.204 30.094 30.300 -0.003 0.000 1.116 106 R HN 0.674 nan 8.270 nan 0.000 0.523 107 T N -0.903 113.651 114.554 -0.001 0.000 2.934 107 T HA 0.523 4.872 4.350 -0.002 0.000 0.283 107 T C 0.362 175.062 174.700 0.001 0.000 1.005 107 T CA -0.729 61.371 62.100 0.000 0.000 1.041 107 T CB 1.690 70.560 68.868 0.004 0.000 1.042 107 T HN 0.252 nan 8.240 nan 0.000 0.505 108 V N 1.420 121.335 119.914 0.002 0.000 2.715 108 V HA 0.800 4.919 4.120 -0.002 0.000 0.310 108 V C 0.274 176.373 176.094 0.008 0.000 1.054 108 V CA -0.936 61.365 62.300 0.003 0.000 0.928 108 V CB 1.224 33.047 31.823 -0.001 0.000 1.007 108 V HN 1.113 nan 8.190 nan 0.000 0.437 109 V N 1.176 121.094 119.914 0.008 0.000 3.102 109 V HA 0.763 4.882 4.120 -0.002 0.000 0.312 109 V C -0.779 175.321 176.094 0.010 0.000 1.135 109 V CA -1.113 61.194 62.300 0.012 0.000 1.022 109 V CB 1.957 33.786 31.823 0.010 0.000 1.056 109 V HN 0.686 nan 8.190 nan 0.000 0.436 110 L N 2.941 124.172 121.223 0.013 0.000 2.349 110 L HA 0.688 5.027 4.340 -0.002 0.000 0.275 110 L C 0.760 177.635 176.870 0.008 0.000 1.115 110 L CA 0.991 55.838 54.840 0.011 0.000 0.820 110 L CB 1.412 43.479 42.059 0.014 0.000 1.135 110 L HN 1.209 nan 8.230 nan 0.000 0.445 111 T N 1.047 115.604 114.554 0.006 0.000 2.912 111 T HA 0.407 4.755 4.350 -0.002 0.000 0.280 111 T C 1.248 175.950 174.700 0.004 0.000 0.989 111 T CA -0.608 61.494 62.100 0.004 0.000 0.995 111 T CB 0.951 69.821 68.868 0.003 0.000 1.077 111 T HN 0.612 nan 8.240 nan 0.000 0.531 112 R N 0.134 120.636 120.500 0.004 0.000 2.105 112 R HA -0.097 4.242 4.340 -0.002 0.000 0.239 112 R C 2.297 178.599 176.300 0.003 0.000 1.135 112 R CA 1.420 57.522 56.100 0.003 0.000 0.967 112 R CB -0.358 29.944 30.300 0.003 0.000 0.861 112 R HN 0.603 nan 8.270 nan 0.000 0.442 113 K N -0.196 120.205 120.400 0.002 0.000 2.044 113 K HA -0.122 4.196 4.320 -0.002 0.000 0.210 113 K C 2.008 178.610 176.600 0.002 0.000 1.049 113 K CA 1.700 57.987 56.287 0.002 0.000 0.927 113 K CB -0.592 31.908 32.500 0.001 0.000 0.713 113 K HN 0.308 nan 8.250 nan 0.000 0.443 114 G N 0.505 109.306 108.800 0.003 0.000 2.408 114 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 114 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 114 G C 1.249 176.152 174.900 0.005 0.000 1.150 114 G CA 0.633 45.735 45.100 0.003 0.000 0.776 114 G HN 0.215 nan 8.290 nan 0.000 0.542 115 K N 0.305 120.709 120.400 0.006 0.000 1.987 115 K HA -0.163 4.156 4.320 -0.002 0.000 0.216 115 K C 2.481 179.085 176.600 0.006 0.000 1.051 115 K CA 1.599 57.890 56.287 0.007 0.000 0.942 115 K CB -0.250 32.254 32.500 0.007 0.000 0.722 115 K HN 0.226 nan 8.250 nan 0.000 0.444 116 K N 1.383 121.786 120.400 0.005 0.000 2.074 116 K HA -0.256 4.063 4.320 -0.002 0.000 0.209 116 K C 2.137 178.739 176.600 0.004 0.000 1.048 116 K CA 1.767 58.057 56.287 0.005 0.000 0.926 116 K CB -0.080 32.422 32.500 0.003 0.000 0.713 116 K HN -0.123 nan 8.250 nan 0.000 0.444 117 K N 1.244 121.645 120.400 0.002 0.000 2.044 117 K HA -0.121 4.198 4.320 -0.002 0.000 0.210 117 K C 2.118 178.719 176.600 0.000 0.000 1.049 117 K CA 1.477 57.764 56.287 -0.000 0.000 0.927 117 K CB -0.514 31.984 32.500 -0.002 0.000 0.713 117 K HN 0.206 nan 8.250 nan 0.000 0.443 118 L N -0.107 121.119 121.223 0.004 0.000 1.971 118 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 118 L C 2.413 179.289 176.870 0.010 0.000 1.072 118 L CA 1.638 56.482 54.840 0.007 0.000 0.758 118 L CB -0.758 41.308 42.059 0.011 0.000 0.889 118 L HN 0.339 nan 8.230 nan 0.000 0.433 119 A N -0.498 122.328 122.820 0.011 0.000 1.997 119 A HA -0.281 4.038 4.320 -0.002 0.000 0.221 119 A C 2.115 179.706 177.584 0.013 0.000 1.172 119 A CA 2.136 54.181 52.037 0.013 0.000 0.645 119 A CB -0.532 18.474 19.000 0.011 0.000 0.813 119 A HN 0.556 nan 8.150 nan 0.000 0.454 120 E N -1.250 118.955 120.200 0.008 0.000 2.112 120 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 120 E C 1.726 178.330 176.600 0.005 0.000 0.979 120 E CA 0.662 57.066 56.400 0.006 0.000 0.814 120 E CB -0.077 29.624 29.700 0.002 0.000 0.762 120 E HN 0.519 nan 8.360 nan 0.000 0.460 121 I N 1.114 121.684 120.570 0.000 0.000 2.703 121 I HA -0.150 4.019 4.170 -0.002 0.000 0.259 121 I C 2.431 178.552 176.117 0.006 0.000 1.151 121 I CA 0.994 62.288 61.300 -0.010 0.000 1.470 121 I CB -0.798 37.187 38.000 -0.025 0.000 1.112 121 I HN 0.008 nan 8.210 nan 0.000 0.437 122 S N 2.613 118.325 115.700 0.020 0.000 2.390 122 S HA -0.165 4.304 4.470 -0.002 0.000 0.234 122 S C -0.207 174.429 174.600 0.060 0.000 1.063 122 S CA 1.799 60.023 58.200 0.040 0.000 1.108 122 S CB -2.228 60.994 63.200 0.036 0.000 0.975 122 S HN 0.233 nan 8.310 nan 0.000 0.442 123 P HA -0.037 nan 4.420 nan 0.000 0.217 123 P C 1.638 178.999 177.300 0.101 0.000 1.148 123 P CA 0.760 63.901 63.100 0.070 0.000 0.828 123 P CB -0.144 31.587 31.700 0.051 0.000 0.783 124 L N -1.158 120.114 121.223 0.082 0.000 2.068 124 L HA -0.072 4.266 4.340 -0.002 0.000 0.204 124 L C 2.146 179.108 176.870 0.153 0.000 1.076 124 L CA 1.527 56.434 54.840 0.112 0.000 0.753 124 L CB -1.067 40.987 42.059 -0.009 0.000 0.910 124 L HN -0.170 nan 8.230 nan 0.000 0.439 125 I N -0.110 120.504 120.570 0.073 0.000 2.091 125 I HA -0.377 3.792 4.170 -0.002 0.000 0.239 125 I C 2.206 178.540 176.117 0.362 0.000 1.061 125 I CA 1.844 63.244 61.300 0.167 0.000 1.317 125 I CB -1.687 36.412 38.000 0.165 0.000 1.031 125 I HN 0.400 nan 8.210 nan 0.000 0.401 126 N N 0.769 119.629 118.700 0.268 0.000 2.037 126 N HA -0.240 4.499 4.740 -0.002 0.000 0.196 126 N C 1.440 177.136 175.510 0.310 0.000 1.034 126 N CA 1.864 55.084 53.050 0.282 0.000 0.861 126 N CB -0.121 38.474 38.487 0.179 0.000 1.039 126 N HN 0.351 nan 8.380 nan 0.000 0.427 127 D N -0.274 120.286 120.400 0.266 0.000 2.182 127 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 127 D C 1.518 177.946 176.300 0.214 0.000 0.986 127 D CA 0.864 54.984 54.000 0.201 0.000 0.847 127 D CB -0.193 40.702 40.800 0.158 0.000 0.942 127 D HN 0.244 nan 8.370 nan 0.000 0.467 128 F N 0.009 120.042 119.950 0.138 0.000 2.206 128 F HA -0.083 4.445 4.527 0.002 0.000 0.298 128 F C 2.382 178.438 175.800 0.426 0.000 1.090 128 F CA 0.738 58.828 58.000 0.151 0.000 1.323 128 F CB -0.613 38.318 39.000 -0.116 0.000 1.028 128 F HN 0.064 nan 8.300 nan 0.000 0.492 129 H N 0.346 119.771 119.070 0.591 0.000 2.319 129 H HA -0.159 4.396 4.556 -0.000 0.000 0.297 129 H C 2.161 177.604 175.328 0.191 0.000 1.097 129 H CA 1.678 57.942 56.048 0.361 0.000 1.285 129 H CB -0.547 29.334 29.762 0.199 0.000 1.368 129 H HN 0.138 nan 8.280 nan 0.000 0.495 130 A N 0.782 123.661 122.820 0.099 0.000 1.933 130 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 130 A C 2.330 179.899 177.584 -0.025 0.000 1.175 130 A CA 1.703 53.714 52.037 -0.043 0.000 0.628 130 A CB -0.218 18.778 19.000 -0.006 0.000 0.814 130 A HN 0.483 nan 8.150 nan 0.000 0.444 131 E N -0.569 119.638 120.200 0.011 0.000 2.076 131 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 131 E C 1.966 178.581 176.600 0.025 0.000 0.979 131 E CA 0.826 57.211 56.400 -0.027 0.000 0.807 131 E CB -0.559 29.068 29.700 -0.122 0.000 0.761 131 E HN 0.484 nan 8.360 nan 0.000 0.454 132 L N 1.150 122.448 121.223 0.125 0.000 1.941 132 L HA -0.206 4.133 4.340 -0.002 0.000 0.224 132 L C 2.385 179.299 176.870 0.073 0.000 1.081 132 L CA 1.703 56.647 54.840 0.173 0.000 0.784 132 L CB -1.093 41.177 42.059 0.351 0.000 0.894 132 L HN -0.075 nan 8.230 nan 0.000 0.436 133 V N 0.354 120.279 119.914 0.018 0.000 2.439 133 V HA -0.207 3.912 4.120 -0.002 0.000 0.253 133 V C 2.036 178.109 176.094 -0.035 0.000 1.074 133 V CA 1.369 63.641 62.300 -0.046 0.000 1.076 133 V CB -1.902 29.815 31.823 -0.176 0.000 0.664 133 V HN 0.943 nan 8.190 nan 0.000 0.461 134 G N 0.601 109.382 108.800 -0.032 0.000 2.652 134 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.318 134 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.318 134 G C 0.419 175.300 174.900 -0.033 0.000 1.295 134 G CA 0.667 45.751 45.100 -0.027 0.000 0.999 134 G HN 0.514 nan 8.290 nan 0.000 0.548 135 N N 0.709 119.396 118.700 -0.022 0.000 2.295 135 N HA 0.230 4.969 4.740 -0.002 0.000 0.221 135 N C 0.685 176.184 175.510 -0.017 0.000 1.129 135 N CA 0.371 53.409 53.050 -0.020 0.000 0.836 135 N CB 0.530 39.008 38.487 -0.015 0.000 1.040 135 N HN 0.450 nan 8.380 nan 0.000 0.494 136 V N 1.336 121.239 119.914 -0.019 0.000 2.901 136 V HA -0.110 4.009 4.120 -0.002 0.000 0.307 136 V C 0.940 177.025 176.094 -0.016 0.000 1.084 136 V CA -0.383 61.909 62.300 -0.014 0.000 1.184 136 V CB 0.415 32.230 31.823 -0.014 0.000 0.941 136 V HN 0.219 nan 8.190 nan 0.000 0.493 137 D N 5.428 125.822 120.400 -0.010 0.000 2.472 137 D HA 0.037 4.675 4.640 -0.002 0.000 0.248 137 D C -1.411 174.881 176.300 -0.012 0.000 1.174 137 D CA -1.308 52.686 54.000 -0.010 0.000 0.883 137 D CB 1.333 42.130 40.800 -0.006 0.000 1.149 137 D HN 0.212 nan 8.370 nan 0.000 0.488 138 P HA -0.158 nan 4.420 nan 0.000 0.214 138 P C 0.732 178.026 177.300 -0.009 0.000 1.169 138 P CA 1.106 64.197 63.100 -0.015 0.000 0.908 138 P CB 0.182 31.874 31.700 -0.013 0.000 0.791 139 D N -1.472 118.925 120.400 -0.006 0.000 2.371 139 D HA -0.065 4.573 4.640 -0.002 0.000 0.221 139 D C 1.516 177.815 176.300 -0.002 0.000 0.986 139 D CA 0.744 54.742 54.000 -0.003 0.000 0.899 139 D CB -0.079 40.719 40.800 -0.003 0.000 0.902 139 D HN 0.277 nan 8.370 nan 0.000 0.530 140 K N -0.371 120.028 120.400 -0.003 0.000 2.334 140 K HA 0.057 4.375 4.320 -0.002 0.000 0.195 140 K C 1.657 178.256 176.600 -0.002 0.000 1.045 140 K CA -0.125 56.161 56.287 -0.002 0.000 1.004 140 K CB 0.508 33.007 32.500 -0.001 0.000 0.837 140 K HN 0.026 nan 8.250 nan 0.000 0.510 141 L N 1.480 122.700 121.223 -0.004 0.000 2.478 141 L HA -0.053 4.285 4.340 -0.002 0.000 0.223 141 L C 2.184 179.056 176.870 0.002 0.000 1.140 141 L CA 1.348 56.187 54.840 -0.003 0.000 0.842 141 L CB -0.023 42.030 42.059 -0.010 0.000 0.953 141 L HN 0.016 nan 8.230 nan 0.000 0.452 142 Q N -1.166 118.634 119.800 0.000 0.000 2.123 142 Q HA -0.084 4.255 4.340 -0.002 0.000 0.196 142 Q C 1.956 177.956 176.000 -0.000 0.000 0.958 142 Q CA 2.157 57.961 55.803 0.002 0.000 0.841 142 Q CB -0.376 28.363 28.738 0.001 0.000 0.915 142 Q HN 0.438 nan 8.270 nan 0.000 0.455 143 T N -0.084 114.470 114.554 -0.000 0.000 2.652 143 T HA -0.213 4.135 4.350 -0.002 0.000 0.267 143 T C 1.906 176.605 174.700 -0.002 0.000 1.039 143 T CA 1.435 63.535 62.100 -0.001 0.000 1.153 143 T CB -1.002 67.866 68.868 0.001 0.000 0.863 143 T HN 0.530 nan 8.240 nan 0.000 0.428 144 C N 1.960 121.259 119.300 -0.002 0.000 2.413 144 C HA -0.078 4.381 4.460 -0.002 0.000 0.276 144 C C 2.599 177.584 174.990 -0.008 0.000 1.248 144 C CA 0.976 59.991 59.018 -0.004 0.000 1.742 144 C CB -1.455 26.284 27.740 -0.003 0.000 2.017 144 C HN 0.699 nan 8.230 nan 0.000 0.481 145 I N -0.381 120.185 120.570 -0.006 0.000 3.251 145 I HA 0.108 4.277 4.170 -0.002 0.000 0.277 145 I C 1.998 178.107 176.117 -0.012 0.000 1.268 145 I CA 1.411 62.705 61.300 -0.011 0.000 1.449 145 I CB -0.854 37.143 38.000 -0.004 0.000 1.083 145 I HN 0.326 nan 8.210 nan 0.000 0.464 146 E N 1.168 121.363 120.200 -0.008 0.000 2.112 146 E HA -0.064 4.285 4.350 -0.002 0.000 0.190 146 E C 2.303 178.898 176.600 -0.008 0.000 0.979 146 E CA 1.063 57.459 56.400 -0.007 0.000 0.814 146 E CB -0.121 29.577 29.700 -0.004 0.000 0.762 146 E HN 0.407 nan 8.360 nan 0.000 0.460 147 V N 1.945 121.854 119.914 -0.008 0.000 2.220 147 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 147 V C 2.374 178.460 176.094 -0.013 0.000 1.049 147 V CA 1.621 63.916 62.300 -0.008 0.000 1.003 147 V CB -0.503 31.316 31.823 -0.006 0.000 0.634 147 V HN 0.293 nan 8.190 nan 0.000 0.444 148 L N 0.278 121.490 121.223 -0.019 0.000 2.187 148 L HA -0.146 4.193 4.340 -0.002 0.000 0.213 148 L C 2.474 179.329 176.870 -0.025 0.000 1.100 148 L CA 1.635 56.459 54.840 -0.027 0.000 0.765 148 L CB -1.007 41.031 42.059 -0.035 0.000 0.904 148 L HN 0.534 nan 8.230 nan 0.000 0.437 149 G N -0.781 108.007 108.800 -0.020 0.000 2.408 149 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.215 149 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.215 149 G C 1.460 176.354 174.900 -0.010 0.000 1.156 149 G CA 0.449 45.540 45.100 -0.015 0.000 0.793 149 G HN 0.428 nan 8.290 nan 0.000 0.535 150 E N 0.223 120.418 120.200 -0.009 0.000 2.072 150 E HA -0.072 4.276 4.350 -0.002 0.000 0.191 150 E C 2.386 178.982 176.600 -0.007 0.000 0.985 150 E CA 0.567 56.963 56.400 -0.006 0.000 0.801 150 E CB -0.202 29.495 29.700 -0.004 0.000 0.750 150 E HN 0.445 nan 8.360 nan 0.000 0.452 151 I N 0.843 121.407 120.570 -0.011 0.000 2.286 151 I HA -0.247 3.921 4.170 -0.002 0.000 0.248 151 I C 2.489 178.597 176.117 -0.015 0.000 1.115 151 I CA 0.592 61.884 61.300 -0.013 0.000 1.392 151 I CB -0.106 37.882 38.000 -0.021 0.000 1.065 151 I HN 0.274 nan 8.210 nan 0.000 0.418 152 L N 0.490 121.703 121.223 -0.016 0.000 2.313 152 L HA -0.085 4.254 4.340 -0.002 0.000 0.214 152 L C 2.231 179.096 176.870 -0.008 0.000 1.119 152 L CA 1.592 56.422 54.840 -0.016 0.000 0.809 152 L CB -0.550 41.497 42.059 -0.019 0.000 0.933 152 L HN 0.011 nan 8.230 nan 0.000 0.449 153 K N -0.589 119.808 120.400 -0.004 0.000 2.062 153 K HA -0.002 4.316 4.320 -0.002 0.000 0.205 153 K C 1.782 178.381 176.600 -0.001 0.000 1.051 153 K CA 1.177 57.465 56.287 0.000 0.000 0.941 153 K CB -0.423 32.078 32.500 0.002 0.000 0.719 153 K HN 0.494 nan 8.250 nan 0.000 0.440 154 G N 0.598 109.397 108.800 -0.002 0.000 2.744 154 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.211 154 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.211 154 G C 1.182 176.080 174.900 -0.003 0.000 1.143 154 G CA 0.227 45.326 45.100 -0.001 0.000 0.788 154 G HN 0.048 nan 8.290 nan 0.000 0.534 155 K N 0.285 120.681 120.400 -0.007 0.000 2.478 155 K HA 0.280 4.598 4.320 -0.002 0.000 0.205 155 K C 0.153 176.747 176.600 -0.010 0.000 1.033 155 K CA 0.039 56.321 56.287 -0.009 0.000 1.091 155 K CB 0.700 33.192 32.500 -0.013 0.000 0.844 155 K HN 0.230 nan 8.250 nan 0.000 0.507 156 T N 0.000 114.549 114.554 -0.008 0.000 3.816 156 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 156 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 156 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 156 T HN 0.000 nan 8.240 nan 0.000 0.658