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 1wdz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSRSEEMHR LTENVYKTIM EQFNPSLRNF IAMGKNYEKA LAGVTYAAKG DATA SEQUENCE YFDALVKMGE LASESQGSKE LGDVLFQMAE VHRQIQNQLE EMLKSFHNEL DATA SEQUENCE LTQLEQKVEL DSRYLSAALK KYQTEQRSKG DALDKCQAEL KKLRKKSQXX DATA SEQUENCE XXXXXXXDKE LQYIDAISNK QGELENYVSD GYKTALTEER RRFCFLVEKQ DATA SEQUENCE CAVAKNSAAY HSKGKELLAQ KLPLWQQGVD S 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 1.031 122.255 121.223 0.002 0.000 2.945 3 L HA 0.513 4.853 4.340 0.001 0.000 0.171 3 L C 1.746 178.619 176.870 0.005 0.000 1.669 3 L CA -0.390 54.452 54.840 0.003 0.000 1.963 3 L CB 0.045 42.105 42.059 0.001 0.000 2.719 3 L HN 0.690 nan 8.230 nan 0.000 0.570 4 S N -1.184 114.519 115.700 0.005 0.000 2.671 4 S HA 0.115 4.585 4.470 0.001 0.000 0.220 4 S C 1.293 175.899 174.600 0.010 0.000 0.951 4 S CA 0.104 58.309 58.200 0.008 0.000 0.932 4 S CB -0.340 62.864 63.200 0.008 0.000 0.777 4 S HN 0.347 nan 8.310 nan 0.000 0.508 5 R N -0.013 120.490 120.500 0.005 0.000 2.312 5 R HA 0.231 4.571 4.340 0.001 0.000 0.205 5 R C 1.896 178.196 176.300 -0.001 0.000 0.904 5 R CA 0.346 56.447 56.100 0.001 0.000 1.052 5 R CB -0.122 30.173 30.300 -0.008 0.000 1.014 5 R HN 0.277 nan 8.270 nan 0.000 0.503 6 S N 1.032 116.737 115.700 0.007 0.000 2.603 6 S HA -0.097 4.373 4.470 0.001 0.000 0.229 6 S C 1.618 176.248 174.600 0.049 0.000 0.972 6 S CA 0.831 59.040 58.200 0.015 0.000 0.935 6 S CB 0.083 63.296 63.200 0.021 0.000 0.769 6 S HN 0.263 nan 8.310 nan 0.000 0.536 7 E N 1.681 121.911 120.200 0.051 0.000 2.112 7 E HA -0.042 4.308 4.350 0.001 0.000 0.190 7 E C 1.870 178.540 176.600 0.117 0.000 0.979 7 E CA 1.231 57.686 56.400 0.092 0.000 0.814 7 E CB -0.330 29.409 29.700 0.064 0.000 0.762 7 E HN 0.664 nan 8.360 nan 0.000 0.460 8 E N -0.026 120.204 120.200 0.049 0.000 2.077 8 E HA -0.254 4.097 4.350 0.001 0.000 0.193 8 E C 2.087 178.675 176.600 -0.019 0.000 0.989 8 E CA 1.418 57.828 56.400 0.017 0.000 0.800 8 E CB -0.181 29.508 29.700 -0.018 0.000 0.746 8 E HN 0.382 nan 8.360 nan 0.000 0.452 9 M N 0.025 119.588 119.600 -0.062 0.000 2.108 9 M HA -0.229 4.252 4.480 0.001 0.000 0.261 9 M C 2.235 178.542 176.300 0.013 0.000 1.066 9 M CA 2.238 57.430 55.300 -0.180 0.000 1.107 9 M CB -0.273 32.210 32.600 -0.195 0.000 1.356 9 M HN 0.253 nan 8.290 nan 0.000 0.406 10 H N 0.066 119.178 119.070 0.069 0.000 2.256 10 H HA -0.169 4.387 4.556 0.001 0.000 0.299 10 H C 2.131 177.572 175.328 0.189 0.000 1.071 10 H CA 2.463 58.633 56.048 0.202 0.000 1.280 10 H CB -0.462 29.413 29.762 0.188 0.000 1.370 10 H HN 0.231 nan 8.280 nan 0.000 0.490 11 R N 0.711 121.178 120.500 -0.056 0.000 2.174 11 R HA -0.154 4.186 4.340 0.001 0.000 0.253 11 R C 2.360 178.630 176.300 -0.050 0.000 1.165 11 R CA 1.850 57.895 56.100 -0.091 0.000 0.984 11 R CB -0.740 29.593 30.300 0.055 0.000 0.873 11 R HN 0.534 nan 8.270 nan 0.000 0.456 12 L N -0.479 120.749 121.223 0.009 0.000 2.072 12 L HA -0.115 4.225 4.340 0.001 0.000 0.205 12 L C 2.447 179.378 176.870 0.102 0.000 1.079 12 L CA 1.675 56.571 54.840 0.094 0.000 0.752 12 L CB -0.600 41.565 42.059 0.177 0.000 0.906 12 L HN 0.165 nan 8.230 nan 0.000 0.436 13 T N -0.527 114.088 114.554 0.102 0.000 2.699 13 T HA -0.229 4.121 4.350 0.001 0.000 0.268 13 T C 1.696 176.368 174.700 -0.045 0.000 1.036 13 T CA 1.541 63.614 62.100 -0.044 0.000 1.147 13 T CB -0.195 68.535 68.868 -0.229 0.000 0.862 13 T HN 0.388 nan 8.240 nan 0.000 0.446 14 E N 0.946 121.128 120.200 -0.030 0.000 2.038 14 E HA -0.159 4.191 4.350 0.001 0.000 0.195 14 E C 2.339 178.976 176.600 0.061 0.000 1.000 14 E CA 1.179 57.606 56.400 0.045 0.000 0.803 14 E CB -0.189 29.491 29.700 -0.033 0.000 0.750 14 E HN 0.369 nan 8.360 nan 0.000 0.448 15 N N 0.427 119.139 118.700 0.021 0.000 2.166 15 N HA -0.122 4.619 4.740 0.001 0.000 0.186 15 N C 1.922 177.431 175.510 -0.001 0.000 1.019 15 N CA 0.706 53.771 53.050 0.025 0.000 0.856 15 N CB -0.424 38.078 38.487 0.025 0.000 0.993 15 N HN -0.005 nan 8.380 nan 0.000 0.426 16 V N 0.457 120.332 119.914 -0.066 0.000 2.287 16 V HA -0.268 3.852 4.120 0.001 0.000 0.248 16 V C 1.752 177.740 176.094 -0.177 0.000 1.053 16 V CA 1.547 63.740 62.300 -0.178 0.000 1.027 16 V CB -0.806 30.799 31.823 -0.363 0.000 0.646 16 V HN 0.298 nan 8.190 nan 0.000 0.447 17 Y N 0.369 120.623 120.300 -0.077 0.000 2.242 17 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 17 Y C 2.558 178.444 175.900 -0.022 0.000 1.137 17 Y CA 1.552 59.616 58.100 -0.059 0.000 1.181 17 Y CB -0.169 38.258 38.460 -0.056 0.000 0.989 17 Y HN 0.195 nan 8.280 nan 0.000 0.527 18 K N -0.757 119.729 120.400 0.142 0.000 2.057 18 K HA -0.113 4.207 4.320 0.001 0.000 0.206 18 K C 1.974 178.620 176.600 0.076 0.000 1.050 18 K CA 1.752 58.097 56.287 0.096 0.000 0.935 18 K CB -0.387 32.158 32.500 0.075 0.000 0.715 18 K HN 0.165 nan 8.250 nan 0.000 0.439 19 T N 1.773 116.361 114.554 0.057 0.000 2.867 19 T HA -0.037 4.313 4.350 0.001 0.000 0.268 19 T C 1.856 176.608 174.700 0.088 0.000 1.057 19 T CA 0.901 63.039 62.100 0.065 0.000 1.136 19 T CB -0.137 68.764 68.868 0.055 0.000 0.874 19 T HN 0.139 nan 8.240 nan 0.000 0.466 20 I N 0.654 121.258 120.570 0.056 0.000 2.315 20 I HA -0.149 4.021 4.170 0.001 0.000 0.248 20 I C 2.397 178.594 176.117 0.132 0.000 1.117 20 I CA 1.289 62.633 61.300 0.073 0.000 1.404 20 I CB -0.346 37.624 38.000 -0.050 0.000 1.071 20 I HN 0.271 nan 8.210 nan 0.000 0.419 21 M N -0.182 119.478 119.600 0.101 0.000 2.193 21 M HA -0.116 4.365 4.480 0.001 0.000 0.265 21 M C 2.074 178.418 176.300 0.074 0.000 1.071 21 M CA 1.609 56.962 55.300 0.088 0.000 1.140 21 M CB -0.337 32.309 32.600 0.076 0.000 1.369 21 M HN 0.131 nan 8.290 nan 0.000 0.423 22 E N -0.085 120.157 120.200 0.071 0.000 2.112 22 E HA -0.135 4.215 4.350 0.001 0.000 0.190 22 E C 1.933 178.566 176.600 0.055 0.000 0.979 22 E CA 0.908 57.342 56.400 0.057 0.000 0.814 22 E CB 0.177 29.909 29.700 0.053 0.000 0.762 22 E HN 0.598 nan 8.360 nan 0.000 0.460 23 Q N -0.837 119.009 119.800 0.076 0.000 2.644 23 Q HA 0.068 4.408 4.340 0.001 0.000 0.220 23 Q C 1.857 177.885 176.000 0.046 0.000 0.866 23 Q CA -0.124 55.718 55.803 0.065 0.000 0.915 23 Q CB -0.175 28.616 28.738 0.088 0.000 1.191 23 Q HN 0.105 nan 8.270 nan 0.000 0.641 24 F N 3.157 123.090 119.950 -0.027 0.000 2.065 24 F HA -0.282 4.245 4.527 0.000 0.000 0.298 24 F C 1.855 177.601 175.800 -0.091 0.000 1.112 24 F CA 1.821 59.764 58.000 -0.095 0.000 1.212 24 F CB -0.062 38.823 39.000 -0.192 0.000 0.975 24 F HN 0.059 nan 8.300 nan 0.000 0.476 25 N N 0.089 118.830 118.700 0.069 0.000 2.142 25 N HA -0.066 4.674 4.740 0.001 0.000 0.186 25 N C -0.805 174.664 175.510 -0.068 0.000 1.023 25 N CA 1.557 54.608 53.050 0.001 0.000 0.852 25 N CB -1.850 36.691 38.487 0.090 0.000 0.998 25 N HN 0.250 nan 8.380 nan 0.000 0.424 26 P HA 0.013 nan 4.420 nan 0.000 0.217 26 P C 1.358 178.623 177.300 -0.058 0.000 1.150 26 P CA 1.256 64.339 63.100 -0.029 0.000 0.832 26 P CB 0.097 31.794 31.700 -0.005 0.000 0.787 27 S N -0.576 115.059 115.700 -0.108 0.000 2.368 27 S HA -0.112 4.358 4.470 0.001 0.000 0.224 27 S C 1.755 176.274 174.600 -0.134 0.000 1.029 27 S CA 0.791 58.923 58.200 -0.113 0.000 0.988 27 S CB -1.132 61.986 63.200 -0.136 0.000 0.838 27 S HN 0.059 nan 8.310 nan 0.000 0.462 28 L N 2.343 123.388 121.223 -0.295 0.000 2.042 28 L HA -0.055 4.285 4.340 0.001 0.000 0.210 28 L C 2.173 179.033 176.870 -0.017 0.000 1.076 28 L CA 1.677 56.370 54.840 -0.245 0.000 0.749 28 L CB -0.482 41.337 42.059 -0.400 0.000 0.893 28 L HN 0.135 nan 8.230 nan 0.000 0.432 29 R N -0.562 119.919 120.500 -0.032 0.000 2.091 29 R HA -0.216 4.124 4.340 0.001 0.000 0.238 29 R C 2.162 178.481 176.300 0.031 0.000 1.136 29 R CA 1.601 57.707 56.100 0.010 0.000 0.959 29 R CB -0.774 29.526 30.300 -0.000 0.000 0.856 29 R HN 0.494 nan 8.270 nan 0.000 0.437 30 N N 0.697 119.412 118.700 0.025 0.000 2.069 30 N HA -0.219 4.521 4.740 0.001 0.000 0.191 30 N C 1.541 177.085 175.510 0.056 0.000 1.031 30 N CA 1.339 54.407 53.050 0.030 0.000 0.852 30 N CB -0.301 38.200 38.487 0.024 0.000 1.018 30 N HN 0.137 nan 8.380 nan 0.000 0.423 31 F N 1.038 120.951 119.950 -0.062 0.000 2.065 31 F HA -0.175 4.352 4.527 0.000 0.000 0.298 31 F C 1.976 177.758 175.800 -0.030 0.000 1.112 31 F CA 1.631 59.602 58.000 -0.048 0.000 1.212 31 F CB -0.360 38.594 39.000 -0.077 0.000 0.975 31 F HN 0.111 nan 8.300 nan 0.000 0.476 32 I N 0.289 120.952 120.570 0.156 0.000 2.127 32 I HA -0.373 3.797 4.170 0.001 0.000 0.241 32 I C 2.760 178.851 176.117 -0.042 0.000 1.075 32 I CA 1.409 62.734 61.300 0.042 0.000 1.334 32 I CB -1.219 36.817 38.000 0.061 0.000 1.040 32 I HN 0.268 nan 8.210 nan 0.000 0.405 33 A N 0.264 123.074 122.820 -0.016 0.000 1.883 33 A HA -0.276 4.044 4.320 0.001 0.000 0.217 33 A C 2.255 179.822 177.584 -0.027 0.000 1.186 33 A CA 2.025 54.055 52.037 -0.012 0.000 0.624 33 A CB -0.607 18.392 19.000 -0.002 0.000 0.822 33 A HN 0.321 nan 8.150 nan 0.000 0.444 34 M N -0.053 119.505 119.600 -0.071 0.000 2.086 34 M HA -0.040 4.440 4.480 0.001 0.000 0.261 34 M C 2.151 178.404 176.300 -0.079 0.000 1.067 34 M CA 1.466 56.712 55.300 -0.091 0.000 1.116 34 M CB -1.248 31.261 32.600 -0.152 0.000 1.348 34 M HN 0.411 nan 8.290 nan 0.000 0.407 35 G N -0.774 107.912 108.800 -0.190 0.000 2.418 35 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 35 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 35 G C 1.727 176.744 174.900 0.194 0.000 1.158 35 G CA 0.804 45.893 45.100 -0.018 0.000 0.771 35 G HN 0.414 nan 8.290 nan 0.000 0.545 36 K N 0.384 120.821 120.400 0.063 0.000 2.032 36 K HA -0.114 4.206 4.320 0.001 0.000 0.209 36 K C 2.357 179.033 176.600 0.127 0.000 1.048 36 K CA 1.417 57.763 56.287 0.098 0.000 0.927 36 K CB -0.360 32.168 32.500 0.045 0.000 0.712 36 K HN 0.374 nan 8.250 nan 0.000 0.441 37 N N -0.283 118.476 118.700 0.098 0.000 2.094 37 N HA -0.233 4.507 4.740 0.001 0.000 0.191 37 N C 1.866 177.455 175.510 0.133 0.000 1.023 37 N CA 1.174 54.278 53.050 0.090 0.000 0.857 37 N CB -0.202 38.326 38.487 0.069 0.000 1.013 37 N HN 0.184 nan 8.380 nan 0.000 0.426 38 Y N 2.154 122.474 120.300 0.034 0.000 2.181 38 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 38 Y C 2.478 178.391 175.900 0.022 0.000 1.146 38 Y CA 1.537 59.642 58.100 0.009 0.000 1.164 38 Y CB -0.405 38.054 38.460 -0.003 0.000 0.982 38 Y HN 0.107 nan 8.280 nan 0.000 0.515 39 E N 0.356 120.663 120.200 0.179 0.000 2.058 39 E HA -0.308 4.043 4.350 0.001 0.000 0.194 39 E C 2.347 178.943 176.600 -0.007 0.000 0.997 39 E CA 1.773 58.248 56.400 0.125 0.000 0.801 39 E CB -0.361 29.540 29.700 0.335 0.000 0.746 39 E HN 0.476 nan 8.360 nan 0.000 0.450 40 K N 0.094 120.508 120.400 0.024 0.000 2.103 40 K HA -0.167 4.153 4.320 0.001 0.000 0.207 40 K C 1.999 178.571 176.600 -0.046 0.000 1.048 40 K CA 1.264 57.548 56.287 -0.004 0.000 0.930 40 K CB -0.211 32.297 32.500 0.014 0.000 0.716 40 K HN 0.208 nan 8.250 nan 0.000 0.444 41 A N 1.265 124.038 122.820 -0.079 0.000 1.968 41 A HA -0.046 4.274 4.320 0.001 0.000 0.217 41 A C 2.094 179.588 177.584 -0.151 0.000 1.169 41 A CA 0.894 52.871 52.037 -0.099 0.000 0.638 41 A CB -0.394 18.547 19.000 -0.097 0.000 0.812 41 A HN 0.300 nan 8.150 nan 0.000 0.446 42 L N -0.695 120.379 121.223 -0.248 0.000 1.994 42 L HA -0.198 4.142 4.340 0.001 0.000 0.208 42 L C 3.103 179.890 176.870 -0.139 0.000 1.071 42 L CA 1.161 55.845 54.840 -0.261 0.000 0.745 42 L CB -0.608 41.227 42.059 -0.374 0.000 0.892 42 L HN 0.419 nan 8.230 nan 0.000 0.431 43 A N 0.304 123.066 122.820 -0.096 0.000 1.986 43 A HA -0.169 4.151 4.320 0.001 0.000 0.220 43 A C 2.359 179.938 177.584 -0.008 0.000 1.171 43 A CA 1.796 53.805 52.037 -0.046 0.000 0.640 43 A CB -1.226 17.755 19.000 -0.032 0.000 0.811 43 A HN 0.494 nan 8.150 nan 0.000 0.451 44 G N -0.568 108.221 108.800 -0.017 0.000 2.421 44 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 44 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 44 G C 1.487 176.421 174.900 0.057 0.000 1.171 44 G CA 1.168 46.283 45.100 0.026 0.000 0.775 44 G HN 0.331 nan 8.290 nan 0.000 0.543 45 V N 1.069 120.984 119.914 0.001 0.000 2.469 45 V HA -0.198 3.922 4.120 0.001 0.000 0.251 45 V C 3.131 179.241 176.094 0.026 0.000 1.064 45 V CA 2.287 64.591 62.300 0.006 0.000 1.066 45 V CB -0.892 30.910 31.823 -0.034 0.000 0.667 45 V HN 0.384 nan 8.190 nan 0.000 0.461 46 T N -0.838 113.723 114.554 0.012 0.000 2.684 46 T HA -0.264 4.086 4.350 0.001 0.000 0.267 46 T C 1.738 176.467 174.700 0.048 0.000 1.036 46 T CA 2.329 64.434 62.100 0.009 0.000 1.148 46 T CB -0.373 68.491 68.868 -0.008 0.000 0.863 46 T HN 0.638 nan 8.240 nan 0.000 0.436 47 Y N 1.881 122.175 120.300 -0.009 0.000 2.163 47 Y HA 0.027 4.577 4.550 0.001 0.000 0.288 47 Y C 2.485 178.409 175.900 0.039 0.000 1.136 47 Y CA 0.971 59.076 58.100 0.008 0.000 1.147 47 Y CB -0.682 37.778 38.460 -0.001 0.000 0.987 47 Y HN 0.164 nan 8.280 nan 0.000 0.509 48 A N 0.741 123.567 122.820 0.009 0.000 1.972 48 A HA -0.084 4.237 4.320 0.001 0.000 0.219 48 A C 2.412 179.987 177.584 -0.015 0.000 1.169 48 A CA 1.624 53.636 52.037 -0.043 0.000 0.635 48 A CB -1.476 17.562 19.000 0.063 0.000 0.810 48 A HN 0.643 nan 8.150 nan 0.000 0.446 49 A N 0.083 122.941 122.820 0.063 0.000 1.917 49 A HA -0.240 4.080 4.320 0.001 0.000 0.219 49 A C 2.126 179.900 177.584 0.316 0.000 1.182 49 A CA 2.153 54.343 52.037 0.254 0.000 0.633 49 A CB -0.487 18.638 19.000 0.209 0.000 0.819 49 A HN 0.583 nan 8.150 nan 0.000 0.448 50 K N -0.711 119.735 120.400 0.076 0.000 2.097 50 K HA -0.099 4.221 4.320 0.001 0.000 0.206 50 K C 2.036 178.707 176.600 0.119 0.000 1.049 50 K CA 1.361 57.692 56.287 0.073 0.000 0.933 50 K CB -0.540 31.903 32.500 -0.094 0.000 0.717 50 K HN 0.388 nan 8.250 nan 0.000 0.442 51 G N 0.107 108.900 108.800 -0.011 0.000 2.418 51 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 51 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 51 G C 1.365 176.337 174.900 0.120 0.000 1.158 51 G CA 0.927 46.035 45.100 0.014 0.000 0.771 51 G HN 0.412 nan 8.290 nan 0.000 0.545 52 Y N 0.722 121.028 120.300 0.009 0.000 2.163 52 Y HA -0.053 4.497 4.550 0.001 0.000 0.288 52 Y C 2.330 178.222 175.900 -0.012 0.000 1.136 52 Y CA 1.244 59.323 58.100 -0.034 0.000 1.147 52 Y CB -0.738 37.667 38.460 -0.091 0.000 0.987 52 Y HN 0.188 nan 8.280 nan 0.000 0.509 53 F N 1.383 121.348 119.950 0.026 0.000 2.063 53 F HA -0.318 4.209 4.527 0.000 0.000 0.298 53 F C 2.135 177.898 175.800 -0.061 0.000 1.109 53 F CA 2.530 60.538 58.000 0.014 0.000 1.212 53 F CB -0.661 38.447 39.000 0.179 0.000 0.973 53 F HN 0.083 nan 8.300 nan 0.000 0.480 54 D N 0.389 120.794 120.400 0.009 0.000 2.178 54 D HA -0.129 4.511 4.640 0.001 0.000 0.201 54 D C 2.332 178.525 176.300 -0.178 0.000 0.980 54 D CA 1.312 55.250 54.000 -0.104 0.000 0.842 54 D CB -0.485 40.360 40.800 0.075 0.000 0.948 54 D HN 0.453 nan 8.370 nan 0.000 0.472 55 A N 0.830 123.556 122.820 -0.158 0.000 1.897 55 A HA -0.073 4.247 4.320 0.001 0.000 0.215 55 A C 2.361 179.790 177.584 -0.257 0.000 1.181 55 A CA 0.536 52.479 52.037 -0.156 0.000 0.620 55 A CB -0.651 18.293 19.000 -0.094 0.000 0.821 55 A HN 0.159 nan 8.150 nan 0.000 0.443 56 L N -0.354 120.619 121.223 -0.417 0.000 1.989 56 L HA -0.197 4.144 4.340 0.001 0.000 0.211 56 L C 2.608 179.287 176.870 -0.319 0.000 1.071 56 L CA 1.561 56.137 54.840 -0.439 0.000 0.749 56 L CB -0.509 41.208 42.059 -0.570 0.000 0.890 56 L HN 0.276 nan 8.230 nan 0.000 0.431 57 V N 0.052 119.745 119.914 -0.367 0.000 2.282 57 V HA -0.343 3.778 4.120 0.001 0.000 0.249 57 V C 2.522 178.614 176.094 -0.004 0.000 1.057 57 V CA 2.149 64.365 62.300 -0.141 0.000 1.032 57 V CB -0.627 30.994 31.823 -0.337 0.000 0.645 57 V HN 0.411 nan 8.190 nan 0.000 0.447 58 K N -0.110 120.236 120.400 -0.090 0.000 2.103 58 K HA -0.183 4.138 4.320 0.001 0.000 0.207 58 K C 1.947 178.505 176.600 -0.071 0.000 1.048 58 K CA 1.806 58.063 56.287 -0.049 0.000 0.930 58 K CB -0.391 32.073 32.500 -0.060 0.000 0.716 58 K HN 0.256 nan 8.250 nan 0.000 0.444 59 M N -0.381 119.141 119.600 -0.130 0.000 2.175 59 M HA 0.050 4.530 4.480 0.001 0.000 0.264 59 M C 2.220 178.390 176.300 -0.216 0.000 1.063 59 M CA 1.751 56.957 55.300 -0.157 0.000 1.119 59 M CB -1.639 30.849 32.600 -0.186 0.000 1.377 59 M HN 0.346 nan 8.290 nan 0.000 0.415 60 G N -0.010 108.620 108.800 -0.283 0.000 2.459 60 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 60 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 60 G C 1.587 176.199 174.900 -0.479 0.000 1.183 60 G CA 1.034 45.736 45.100 -0.664 0.000 0.776 60 G HN 0.472 nan 8.290 nan 0.000 0.552 61 E N -0.123 120.107 120.200 0.050 0.000 2.058 61 E HA -0.053 4.298 4.350 0.001 0.000 0.194 61 E C 2.634 179.242 176.600 0.013 0.000 0.997 61 E CA 0.702 57.206 56.400 0.173 0.000 0.801 61 E CB -0.214 29.578 29.700 0.153 0.000 0.746 61 E HN 0.393 nan 8.360 nan 0.000 0.450 62 L N 0.195 121.394 121.223 -0.040 0.000 2.079 62 L HA -0.219 4.122 4.340 0.001 0.000 0.210 62 L C 2.508 179.333 176.870 -0.076 0.000 1.081 62 L CA 1.013 55.822 54.840 -0.051 0.000 0.752 62 L CB -0.492 41.532 42.059 -0.059 0.000 0.896 62 L HN 0.196 nan 8.230 nan 0.000 0.433 63 A N -0.703 122.037 122.820 -0.133 0.000 1.898 63 A HA -0.163 4.157 4.320 0.001 0.000 0.216 63 A C 2.447 179.961 177.584 -0.116 0.000 1.181 63 A CA 1.894 53.842 52.037 -0.147 0.000 0.620 63 A CB -0.529 18.334 19.000 -0.228 0.000 0.819 63 A HN 0.368 nan 8.150 nan 0.000 0.442 64 S N -0.158 115.472 115.700 -0.117 0.000 2.474 64 S HA -0.094 4.376 4.470 0.001 0.000 0.235 64 S C 1.383 175.983 174.600 0.000 0.000 0.997 64 S CA 1.324 59.504 58.200 -0.033 0.000 0.949 64 S CB -0.172 63.074 63.200 0.076 0.000 0.766 64 S HN 0.735 nan 8.310 nan 0.000 0.517 65 E N 1.242 121.436 120.200 -0.009 0.000 2.476 65 E HA 0.092 4.443 4.350 0.001 0.000 0.199 65 E C 0.728 177.319 176.600 -0.014 0.000 1.021 65 E CA -0.130 56.268 56.400 -0.002 0.000 0.907 65 E CB 0.368 30.070 29.700 0.003 0.000 0.974 65 E HN 0.451 nan 8.360 nan 0.000 0.489 66 S N 0.314 115.997 115.700 -0.028 0.000 2.596 66 S HA 0.034 4.504 4.470 0.001 0.000 0.260 66 S C 1.113 175.699 174.600 -0.022 0.000 1.336 66 S CA -0.429 57.753 58.200 -0.030 0.000 0.993 66 S CB 1.189 64.364 63.200 -0.043 0.000 0.923 66 S HN 0.064 nan 8.310 nan 0.000 0.567 67 Q N 0.489 120.277 119.800 -0.021 0.000 2.230 67 Q HA 0.087 4.427 4.340 0.001 0.000 0.202 67 Q C 1.087 177.078 176.000 -0.016 0.000 0.963 67 Q CA 1.075 56.869 55.803 -0.016 0.000 0.866 67 Q CB -0.079 28.650 28.738 -0.014 0.000 0.931 67 Q HN 0.992 nan 8.270 nan 0.000 0.452 68 G N -0.830 107.957 108.800 -0.022 0.000 5.364 68 G HA2 0.104 4.064 3.960 0.001 0.000 0.220 68 G HA3 0.104 4.064 3.960 0.001 0.000 0.220 68 G C -0.016 174.867 174.900 -0.028 0.000 0.838 68 G CA -0.295 44.793 45.100 -0.021 0.000 0.727 68 G HN 0.021 nan 8.290 nan 0.000 0.303 69 S N 0.095 115.773 115.700 -0.037 0.000 2.855 69 S HA 0.185 4.656 4.470 0.001 0.000 0.249 69 S C 1.599 176.161 174.600 -0.064 0.000 1.033 69 S CA -0.519 57.651 58.200 -0.050 0.000 1.038 69 S CB 0.567 63.731 63.200 -0.060 0.000 0.960 69 S HN 0.331 nan 8.310 nan 0.000 0.548 70 K N 2.243 122.614 120.400 -0.048 0.000 2.063 70 K HA -0.173 4.148 4.320 0.001 0.000 0.208 70 K C 2.218 178.784 176.600 -0.057 0.000 1.048 70 K CA 1.555 57.812 56.287 -0.049 0.000 0.928 70 K CB -0.104 32.383 32.500 -0.022 0.000 0.713 70 K HN 0.502 nan 8.250 nan 0.000 0.442 71 E N 1.817 121.993 120.200 -0.040 0.000 2.209 71 E HA -0.214 4.136 4.350 0.001 0.000 0.196 71 E C 1.810 178.374 176.600 -0.061 0.000 0.993 71 E CA 1.192 57.573 56.400 -0.031 0.000 0.819 71 E CB -0.417 29.276 29.700 -0.013 0.000 0.745 71 E HN 0.372 nan 8.360 nan 0.000 0.477 72 L N 0.766 121.934 121.223 -0.092 0.000 2.291 72 L HA 0.028 4.368 4.340 0.001 0.000 0.214 72 L C 2.632 179.359 176.870 -0.239 0.000 1.120 72 L CA 0.758 55.517 54.840 -0.135 0.000 0.799 72 L CB -0.551 41.433 42.059 -0.126 0.000 0.925 72 L HN 0.250 nan 8.230 nan 0.000 0.446 73 G N 0.045 108.677 108.800 -0.280 0.000 2.422 73 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 73 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 73 G C 1.056 175.568 174.900 -0.647 0.000 1.146 73 G CA 0.779 45.550 45.100 -0.548 0.000 0.769 73 G HN 0.306 nan 8.290 nan 0.000 0.547 74 D N 0.172 120.427 120.400 -0.241 0.000 2.144 74 D HA -0.068 4.572 4.640 0.001 0.000 0.200 74 D C 2.746 179.032 176.300 -0.025 0.000 0.978 74 D CA 0.578 54.560 54.000 -0.031 0.000 0.833 74 D CB -0.359 40.475 40.800 0.057 0.000 0.961 74 D HN 0.230 nan 8.370 nan 0.000 0.470 75 V N 0.860 120.717 119.914 -0.096 0.000 2.270 75 V HA -0.211 3.910 4.120 0.001 0.000 0.245 75 V C 2.605 178.501 176.094 -0.331 0.000 1.043 75 V CA 1.168 63.386 62.300 -0.135 0.000 1.014 75 V CB -0.603 31.125 31.823 -0.158 0.000 0.645 75 V HN 0.181 nan 8.190 nan 0.000 0.447 76 L N -0.983 120.013 121.223 -0.378 0.000 1.990 76 L HA -0.217 4.124 4.340 0.001 0.000 0.213 76 L C 2.483 179.200 176.870 -0.255 0.000 1.072 76 L CA 2.095 56.691 54.840 -0.407 0.000 0.755 76 L CB -0.766 41.016 42.059 -0.461 0.000 0.889 76 L HN 0.238 nan 8.230 nan 0.000 0.432 77 F N -0.144 119.716 119.950 -0.151 0.000 2.120 77 F HA -0.328 4.200 4.527 0.001 0.000 0.300 77 F C 2.819 178.603 175.800 -0.028 0.000 1.095 77 F CA 1.056 58.996 58.000 -0.098 0.000 1.249 77 F CB -0.327 38.647 39.000 -0.044 0.000 0.995 77 F HN 0.193 nan 8.300 nan 0.000 0.480 78 Q N -0.165 119.759 119.800 0.208 0.000 2.124 78 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 78 Q C 2.209 178.360 176.000 0.252 0.000 0.977 78 Q CA 1.478 57.455 55.803 0.290 0.000 0.850 78 Q CB -0.211 28.812 28.738 0.475 0.000 0.901 78 Q HN 0.534 nan 8.270 nan 0.000 0.429 79 M N -0.078 119.443 119.600 -0.131 0.000 2.132 79 M HA -0.118 4.362 4.480 0.001 0.000 0.263 79 M C 2.384 178.668 176.300 -0.026 0.000 1.065 79 M CA 1.327 56.425 55.300 -0.336 0.000 1.122 79 M CB -0.291 31.869 32.600 -0.732 0.000 1.365 79 M HN 0.234 nan 8.290 nan 0.000 0.411 80 A N 0.242 123.042 122.820 -0.034 0.000 1.902 80 A HA -0.220 4.100 4.320 0.001 0.000 0.217 80 A C 1.940 179.728 177.584 0.340 0.000 1.181 80 A CA 2.158 54.227 52.037 0.054 0.000 0.623 80 A CB -0.694 18.192 19.000 -0.190 0.000 0.818 80 A HN 0.456 nan 8.150 nan 0.000 0.443 81 E N 0.081 120.451 120.200 0.284 0.000 2.058 81 E HA -0.135 4.216 4.350 0.001 0.000 0.194 81 E C 1.785 178.542 176.600 0.262 0.000 0.997 81 E CA 1.740 58.312 56.400 0.287 0.000 0.801 81 E CB -0.558 29.281 29.700 0.231 0.000 0.746 81 E HN 0.227 nan 8.360 nan 0.000 0.450 82 V N 0.459 120.553 119.914 0.300 0.000 2.407 82 V HA -0.258 3.862 4.120 0.001 0.000 0.248 82 V C 2.341 178.599 176.094 0.274 0.000 1.055 82 V CA 2.235 64.711 62.300 0.294 0.000 1.049 82 V CB -0.771 31.313 31.823 0.435 0.000 0.662 82 V HN 0.486 nan 8.190 nan 0.000 0.455 83 H N 0.631 119.828 119.070 0.212 0.000 2.321 83 H HA -0.171 4.385 4.556 0.001 0.000 0.300 83 H C 2.441 177.874 175.328 0.176 0.000 1.087 83 H CA 2.345 58.520 56.048 0.211 0.000 1.319 83 H CB -0.198 29.709 29.762 0.242 0.000 1.379 83 H HN 0.252 nan 8.280 nan 0.000 0.501 84 R N 0.149 120.680 120.500 0.052 0.000 2.080 84 R HA -0.184 4.156 4.340 0.001 0.000 0.236 84 R C 2.383 178.615 176.300 -0.112 0.000 1.137 84 R CA 2.193 58.205 56.100 -0.148 0.000 0.943 84 R CB -0.117 30.129 30.300 -0.090 0.000 0.846 84 R HN 0.555 nan 8.270 nan 0.000 0.431 85 Q N -0.043 119.756 119.800 -0.003 0.000 2.084 85 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 85 Q C 2.259 178.272 176.000 0.021 0.000 0.978 85 Q CA 1.661 57.470 55.803 0.011 0.000 0.844 85 Q CB -0.078 28.690 28.738 0.050 0.000 0.898 85 Q HN 0.464 nan 8.270 nan 0.000 0.426 86 I N 0.463 121.064 120.570 0.051 0.000 2.252 86 I HA -0.266 3.904 4.170 0.001 0.000 0.245 86 I C 2.479 178.641 176.117 0.076 0.000 1.102 86 I CA 0.949 62.313 61.300 0.106 0.000 1.385 86 I CB -0.185 37.906 38.000 0.152 0.000 1.064 86 I HN 0.211 nan 8.210 nan 0.000 0.414 87 Q N 1.339 121.097 119.800 -0.070 0.000 2.170 87 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 87 Q C 1.778 177.711 176.000 -0.111 0.000 0.976 87 Q CA 1.730 57.449 55.803 -0.140 0.000 0.858 87 Q CB -0.184 28.351 28.738 -0.338 0.000 0.907 87 Q HN 0.384 nan 8.270 nan 0.000 0.433 88 N N -0.714 117.932 118.700 -0.090 0.000 2.216 88 N HA -0.093 4.648 4.740 0.001 0.000 0.183 88 N C 1.380 176.862 175.510 -0.046 0.000 1.017 88 N CA 0.909 53.915 53.050 -0.073 0.000 0.861 88 N CB -0.046 38.404 38.487 -0.062 0.000 0.986 88 N HN 0.259 nan 8.380 nan 0.000 0.428 89 Q N 0.153 119.954 119.800 0.001 0.000 2.224 89 Q HA -0.026 4.314 4.340 0.001 0.000 0.203 89 Q C 1.951 177.903 176.000 -0.080 0.000 0.970 89 Q CA 0.455 56.280 55.803 0.037 0.000 0.865 89 Q CB -0.371 28.470 28.738 0.170 0.000 0.922 89 Q HN 0.311 nan 8.270 nan 0.000 0.445 90 L N 1.138 122.249 121.223 -0.186 0.000 2.044 90 L HA -0.088 4.252 4.340 0.001 0.000 0.205 90 L C 1.955 178.657 176.870 -0.281 0.000 1.075 90 L CA 1.809 56.365 54.840 -0.473 0.000 0.747 90 L CB -0.467 41.347 42.059 -0.408 0.000 0.903 90 L HN 0.093 nan 8.230 nan 0.000 0.435 91 E N -0.693 119.406 120.200 -0.168 0.000 2.110 91 E HA -0.211 4.139 4.350 0.001 0.000 0.193 91 E C 2.001 178.550 176.600 -0.084 0.000 0.988 91 E CA 1.106 57.437 56.400 -0.115 0.000 0.804 91 E CB 0.047 29.694 29.700 -0.089 0.000 0.745 91 E HN 0.504 nan 8.360 nan 0.000 0.458 92 E N 0.436 120.591 120.200 -0.075 0.000 2.031 92 E HA -0.215 4.135 4.350 0.001 0.000 0.193 92 E C 2.019 178.599 176.600 -0.033 0.000 0.994 92 E CA 0.820 57.198 56.400 -0.038 0.000 0.800 92 E CB -0.341 29.347 29.700 -0.021 0.000 0.752 92 E HN 0.281 nan 8.360 nan 0.000 0.447 93 M N 0.856 120.407 119.600 -0.082 0.000 2.080 93 M HA -0.184 4.297 4.480 0.001 0.000 0.260 93 M C 2.312 178.602 176.300 -0.017 0.000 1.068 93 M CA 1.193 56.450 55.300 -0.072 0.000 1.109 93 M CB -0.563 31.911 32.600 -0.211 0.000 1.342 93 M HN 0.148 nan 8.290 nan 0.000 0.405 94 L N 1.131 122.312 121.223 -0.071 0.000 1.990 94 L HA -0.238 4.102 4.340 0.001 0.000 0.213 94 L C 2.395 179.340 176.870 0.125 0.000 1.072 94 L CA 2.328 57.172 54.840 0.005 0.000 0.755 94 L CB -1.198 40.818 42.059 -0.072 0.000 0.889 94 L HN 0.383 nan 8.230 nan 0.000 0.432 95 K N -1.253 119.183 120.400 0.060 0.000 2.113 95 K HA -0.218 4.102 4.320 0.001 0.000 0.208 95 K C 2.281 178.958 176.600 0.130 0.000 1.047 95 K CA 1.702 58.035 56.287 0.077 0.000 0.928 95 K CB -0.334 32.182 32.500 0.027 0.000 0.716 95 K HN 0.443 nan 8.250 nan 0.000 0.446 96 S N -0.550 115.220 115.700 0.117 0.000 2.453 96 S HA -0.101 4.369 4.470 0.001 0.000 0.231 96 S C 1.599 176.305 174.600 0.177 0.000 1.005 96 S CA 0.482 58.755 58.200 0.121 0.000 0.949 96 S CB -0.365 62.893 63.200 0.096 0.000 0.774 96 S HN 0.449 nan 8.310 nan 0.000 0.510 97 F N 1.652 121.634 119.950 0.054 0.000 2.163 97 F HA 0.103 4.630 4.527 0.000 0.000 0.297 97 F C 2.097 177.947 175.800 0.083 0.000 1.094 97 F CA 1.796 59.837 58.000 0.068 0.000 1.290 97 F CB -0.832 38.205 39.000 0.061 0.000 1.017 97 F HN 0.445 nan 8.300 nan 0.000 0.483 98 H N -0.342 118.756 119.070 0.048 0.000 2.284 98 H HA -0.061 4.495 4.556 0.001 0.000 0.304 98 H C 2.060 177.366 175.328 -0.037 0.000 1.069 98 H CA 2.187 58.216 56.048 -0.032 0.000 1.327 98 H CB -0.344 29.434 29.762 0.028 0.000 1.387 98 H HN 0.032 nan 8.280 nan 0.000 0.498 99 N N 0.272 119.068 118.700 0.160 0.000 2.244 99 N HA -0.102 4.638 4.740 0.001 0.000 0.183 99 N C 1.256 176.773 175.510 0.012 0.000 1.016 99 N CA 1.530 54.639 53.050 0.099 0.000 0.866 99 N CB 0.037 38.607 38.487 0.139 0.000 0.980 99 N HN 0.640 nan 8.380 nan 0.000 0.430 100 E N -1.177 119.023 120.200 -0.000 0.000 2.413 100 E HA 0.089 4.440 4.350 0.001 0.000 0.203 100 E C 1.097 177.659 176.600 -0.062 0.000 0.957 100 E CA -0.016 56.375 56.400 -0.014 0.000 0.950 100 E CB 0.455 30.157 29.700 0.003 0.000 0.957 100 E HN 0.087 nan 8.360 nan 0.000 0.497 101 L N 0.175 121.329 121.223 -0.115 0.000 2.546 101 L HA 0.159 4.499 4.340 0.001 0.000 0.182 101 L C 1.787 178.562 176.870 -0.159 0.000 1.167 101 L CA 0.915 55.666 54.840 -0.148 0.000 0.845 101 L CB -0.413 41.524 42.059 -0.203 0.000 1.134 101 L HN 0.004 nan 8.230 nan 0.000 0.500 102 L N -0.455 120.575 121.223 -0.321 0.000 1.970 102 L HA -0.220 4.121 4.340 0.001 0.000 0.212 102 L C 2.371 179.107 176.870 -0.223 0.000 1.071 102 L CA 2.086 56.752 54.840 -0.290 0.000 0.751 102 L CB -1.334 40.481 42.059 -0.406 0.000 0.889 102 L HN 0.305 nan 8.230 nan 0.000 0.432 103 T N -0.844 113.505 114.554 -0.343 0.000 2.720 103 T HA -0.188 4.163 4.350 0.001 0.000 0.268 103 T C 1.954 176.605 174.700 -0.082 0.000 1.037 103 T CA 1.208 63.158 62.100 -0.250 0.000 1.144 103 T CB -0.144 68.550 68.868 -0.290 0.000 0.864 103 T HN 0.337 nan 8.240 nan 0.000 0.444 104 Q N 0.868 120.656 119.800 -0.020 0.000 2.002 104 Q HA -0.040 4.300 4.340 0.001 0.000 0.204 104 Q C 2.559 178.632 176.000 0.123 0.000 0.988 104 Q CA 1.270 57.137 55.803 0.106 0.000 0.843 104 Q CB -0.891 28.004 28.738 0.262 0.000 0.908 104 Q HN 0.479 nan 8.270 nan 0.000 0.420 105 L N 0.915 122.232 121.223 0.156 0.000 2.042 105 L HA -0.226 4.114 4.340 0.001 0.000 0.210 105 L C 2.467 179.366 176.870 0.048 0.000 1.076 105 L CA 1.328 56.255 54.840 0.144 0.000 0.749 105 L CB -0.541 41.602 42.059 0.139 0.000 0.893 105 L HN 0.301 nan 8.230 nan 0.000 0.432 106 E N -0.136 120.071 120.200 0.012 0.000 2.038 106 E HA -0.297 4.053 4.350 0.001 0.000 0.195 106 E C 2.239 178.833 176.600 -0.009 0.000 1.000 106 E CA 1.530 57.928 56.400 -0.004 0.000 0.803 106 E CB -0.193 29.492 29.700 -0.025 0.000 0.750 106 E HN 0.571 nan 8.360 nan 0.000 0.448 107 Q N 0.544 120.332 119.800 -0.020 0.000 2.096 107 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 107 Q C 1.931 177.895 176.000 -0.061 0.000 0.982 107 Q CA 1.170 56.953 55.803 -0.034 0.000 0.850 107 Q CB -0.061 28.654 28.738 -0.039 0.000 0.901 107 Q HN 0.150 nan 8.270 nan 0.000 0.422 108 K N -0.215 120.132 120.400 -0.088 0.000 2.432 108 K HA 0.004 4.324 4.320 0.001 0.000 0.196 108 K C 1.632 178.189 176.600 -0.073 0.000 1.038 108 K CA 0.388 56.588 56.287 -0.146 0.000 0.986 108 K CB 0.441 32.760 32.500 -0.302 0.000 0.782 108 K HN 0.037 nan 8.250 nan 0.000 0.485 109 V N 0.401 120.302 119.914 -0.021 0.000 3.379 109 V HA -0.042 4.078 4.120 0.001 0.000 0.249 109 V C 1.875 177.982 176.094 0.022 0.000 1.184 109 V CA 0.711 63.019 62.300 0.013 0.000 1.106 109 V CB 0.417 32.254 31.823 0.023 0.000 0.826 109 V HN 0.203 nan 8.190 nan 0.000 0.465 110 E N 0.058 120.268 120.200 0.016 0.000 2.114 110 E HA -0.223 4.128 4.350 0.001 0.000 0.199 110 E C 1.506 178.135 176.600 0.047 0.000 1.008 110 E CA 1.863 58.279 56.400 0.026 0.000 0.810 110 E CB 0.021 29.733 29.700 0.020 0.000 0.739 110 E HN 0.603 nan 8.360 nan 0.000 0.456 111 L N -0.536 120.731 121.223 0.073 0.000 3.016 111 L HA 0.139 4.479 4.340 0.001 0.000 0.267 111 L C 1.282 178.271 176.870 0.198 0.000 1.182 111 L CA -0.270 54.654 54.840 0.139 0.000 0.997 111 L CB 0.434 42.629 42.059 0.227 0.000 1.354 111 L HN 0.013 nan 8.230 nan 0.000 0.569 112 D N 0.396 120.866 120.400 0.116 0.000 2.123 112 D HA -0.178 4.462 4.640 0.001 0.000 0.196 112 D C 2.167 178.540 176.300 0.122 0.000 0.992 112 D CA 1.574 55.639 54.000 0.110 0.000 0.833 112 D CB 0.375 41.202 40.800 0.045 0.000 0.954 112 D HN 0.051 nan 8.370 nan 0.000 0.455 113 S N -0.705 115.049 115.700 0.090 0.000 2.368 113 S HA -0.126 4.344 4.470 0.001 0.000 0.225 113 S C 1.893 176.523 174.600 0.050 0.000 1.030 113 S CA 0.746 58.989 58.200 0.071 0.000 0.999 113 S CB -0.174 63.057 63.200 0.053 0.000 0.844 113 S HN 0.245 nan 8.310 nan 0.000 0.459 114 R N -0.482 120.037 120.500 0.032 0.000 2.083 114 R HA -0.128 4.212 4.340 0.001 0.000 0.237 114 R C 1.942 178.170 176.300 -0.120 0.000 1.137 114 R CA 1.670 57.731 56.100 -0.064 0.000 0.951 114 R CB -0.300 29.927 30.300 -0.122 0.000 0.851 114 R HN 0.446 nan 8.270 nan 0.000 0.434 115 Y N 0.114 120.403 120.300 -0.017 0.000 2.263 115 Y HA -0.122 4.428 4.550 0.001 0.000 0.292 115 Y C 2.069 177.945 175.900 -0.040 0.000 1.130 115 Y CA 1.066 59.150 58.100 -0.026 0.000 1.179 115 Y CB -0.077 38.368 38.460 -0.024 0.000 0.998 115 Y HN 0.036 nan 8.280 nan 0.000 0.532 116 L N -1.385 119.912 121.223 0.122 0.000 2.083 116 L HA -0.255 4.085 4.340 0.001 0.000 0.209 116 L C 2.701 179.529 176.870 -0.070 0.000 1.083 116 L CA 1.437 56.309 54.840 0.054 0.000 0.752 116 L CB -0.625 41.517 42.059 0.139 0.000 0.899 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 S N -0.394 115.286 115.700 -0.034 0.000 2.353 117 S HA -0.250 4.220 4.470 0.001 0.000 0.222 117 S C 2.142 176.687 174.600 -0.091 0.000 1.035 117 S CA 1.503 59.667 58.200 -0.059 0.000 1.025 117 S CB -0.169 63.004 63.200 -0.044 0.000 0.902 117 S HN 0.468 nan 8.310 nan 0.000 0.440 118 A N 1.230 123.995 122.820 -0.091 0.000 1.902 118 A HA 0.169 4.489 4.320 0.001 0.000 0.217 118 A C 2.437 179.973 177.584 -0.079 0.000 1.181 118 A CA 1.925 53.913 52.037 -0.082 0.000 0.623 118 A CB -1.333 17.608 19.000 -0.098 0.000 0.818 118 A HN 0.743 nan 8.150 nan 0.000 0.443 119 A N -0.442 122.315 122.820 -0.105 0.000 1.902 119 A HA -0.037 4.284 4.320 0.001 0.000 0.217 119 A C 2.151 179.554 177.584 -0.301 0.000 1.181 119 A CA 1.784 53.725 52.037 -0.159 0.000 0.623 119 A CB -0.591 18.311 19.000 -0.164 0.000 0.818 119 A HN 0.779 nan 8.150 nan 0.000 0.443 120 L N -0.038 120.906 121.223 -0.465 0.000 2.027 120 L HA -0.075 4.265 4.340 0.001 0.000 0.206 120 L C 2.276 179.117 176.870 -0.047 0.000 1.074 120 L CA 2.734 57.324 54.840 -0.416 0.000 0.745 120 L CB -0.645 41.198 42.059 -0.360 0.000 0.898 120 L HN 0.436 nan 8.230 nan 0.000 0.433 121 K N -0.141 120.230 120.400 -0.048 0.000 2.044 121 K HA -0.292 4.028 4.320 0.001 0.000 0.210 121 K C 2.356 178.971 176.600 0.024 0.000 1.049 121 K CA 2.082 58.370 56.287 0.002 0.000 0.927 121 K CB -0.277 32.212 32.500 -0.018 0.000 0.713 121 K HN 0.381 nan 8.250 nan 0.000 0.443 122 K N -0.289 120.124 120.400 0.021 0.000 2.063 122 K HA -0.243 4.077 4.320 0.001 0.000 0.208 122 K C 2.229 178.899 176.600 0.117 0.000 1.048 122 K CA 1.701 58.019 56.287 0.051 0.000 0.928 122 K CB -0.371 32.160 32.500 0.051 0.000 0.713 122 K HN 0.294 nan 8.250 nan 0.000 0.442 123 Y N 1.800 122.128 120.300 0.048 0.000 2.114 123 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 123 Y C 2.077 178.110 175.900 0.222 0.000 1.143 123 Y CA 2.036 60.232 58.100 0.160 0.000 1.135 123 Y CB -0.388 38.121 38.460 0.081 0.000 0.980 123 Y HN 0.196 nan 8.280 nan 0.000 0.499 124 Q N -0.538 119.212 119.800 -0.084 0.000 2.124 124 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 124 Q C 2.136 178.055 176.000 -0.136 0.000 0.977 124 Q CA 2.226 57.944 55.803 -0.140 0.000 0.850 124 Q CB -0.393 28.394 28.738 0.081 0.000 0.901 124 Q HN 0.473 nan 8.270 nan 0.000 0.429 125 T N 1.366 115.878 114.554 -0.071 0.000 2.652 125 T HA -0.175 4.176 4.350 0.001 0.000 0.267 125 T C 1.524 176.149 174.700 -0.125 0.000 1.039 125 T CA 1.561 63.618 62.100 -0.072 0.000 1.153 125 T CB -0.195 68.651 68.868 -0.037 0.000 0.863 125 T HN 0.367 nan 8.240 nan 0.000 0.428 126 E N 0.745 120.858 120.200 -0.145 0.000 2.208 126 E HA -0.151 4.199 4.350 0.001 0.000 0.193 126 E C 2.379 178.732 176.600 -0.412 0.000 0.988 126 E CA 0.866 57.099 56.400 -0.277 0.000 0.828 126 E CB -0.128 29.385 29.700 -0.311 0.000 0.763 126 E HN 0.481 nan 8.360 nan 0.000 0.478 127 Q N 1.831 121.427 119.800 -0.341 0.000 2.079 127 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 127 Q C 1.976 177.828 176.000 -0.246 0.000 0.974 127 Q CA 1.561 57.178 55.803 -0.310 0.000 0.840 127 Q CB -0.198 28.290 28.738 -0.418 0.000 0.898 127 Q HN 0.078 nan 8.270 nan 0.000 0.430 128 R N -0.133 120.246 120.500 -0.202 0.000 2.115 128 R HA -0.068 4.272 4.340 0.001 0.000 0.230 128 R C 2.318 178.537 176.300 -0.135 0.000 1.111 128 R CA 1.322 57.334 56.100 -0.147 0.000 0.976 128 R CB -0.367 29.873 30.300 -0.100 0.000 0.870 128 R HN 0.441 nan 8.270 nan 0.000 0.445 129 S N 0.541 116.148 115.700 -0.156 0.000 2.345 129 S HA -0.114 4.356 4.470 0.001 0.000 0.220 129 S C 1.646 176.160 174.600 -0.143 0.000 1.031 129 S CA 1.234 59.350 58.200 -0.140 0.000 0.996 129 S CB 0.008 63.117 63.200 -0.152 0.000 0.882 129 S HN 0.348 nan 8.310 nan 0.000 0.445 130 K N 0.273 120.560 120.400 -0.190 0.000 2.283 130 K HA 0.042 4.362 4.320 0.001 0.000 0.202 130 K C 2.117 178.650 176.600 -0.112 0.000 1.048 130 K CA 0.836 57.029 56.287 -0.158 0.000 0.948 130 K CB -0.419 31.959 32.500 -0.203 0.000 0.742 130 K HN 0.530 nan 8.250 nan 0.000 0.458 131 G N 1.354 110.083 108.800 -0.117 0.000 2.404 131 G HA2 -0.194 3.767 3.960 0.001 0.000 0.213 131 G HA3 -0.194 3.767 3.960 0.001 0.000 0.213 131 G C 1.029 175.887 174.900 -0.070 0.000 1.189 131 G CA 0.485 45.530 45.100 -0.091 0.000 0.796 131 G HN 0.149 nan 8.290 nan 0.000 0.532 132 D N 1.168 121.525 120.400 -0.072 0.000 2.218 132 D HA -0.038 4.603 4.640 0.001 0.000 0.204 132 D C 2.686 178.959 176.300 -0.045 0.000 0.976 132 D CA 1.078 55.046 54.000 -0.053 0.000 0.853 132 D CB -0.115 40.653 40.800 -0.053 0.000 0.939 132 D HN 0.324 nan 8.370 nan 0.000 0.481 133 A N 0.487 123.274 122.820 -0.056 0.000 1.970 133 A HA -0.052 4.268 4.320 0.001 0.000 0.216 133 A C 2.114 179.676 177.584 -0.037 0.000 1.170 133 A CA 0.527 52.535 52.037 -0.049 0.000 0.645 133 A CB -0.330 18.632 19.000 -0.063 0.000 0.816 133 A HN 0.212 nan 8.150 nan 0.000 0.447 134 L N -0.229 120.972 121.223 -0.037 0.000 2.068 134 L HA -0.055 4.285 4.340 0.001 0.000 0.204 134 L C 1.714 178.580 176.870 -0.007 0.000 1.076 134 L CA 2.158 56.985 54.840 -0.022 0.000 0.753 134 L CB -0.517 41.527 42.059 -0.026 0.000 0.910 134 L HN 0.291 nan 8.230 nan 0.000 0.439 135 D N 0.068 120.459 120.400 -0.014 0.000 2.103 135 D HA -0.222 4.419 4.640 0.001 0.000 0.190 135 D C 2.081 178.385 176.300 0.007 0.000 0.997 135 D CA 1.463 55.459 54.000 -0.006 0.000 0.833 135 D CB -0.045 40.746 40.800 -0.015 0.000 0.961 135 D HN 0.172 nan 8.370 nan 0.000 0.447 136 K N 0.436 120.837 120.400 0.002 0.000 2.152 136 K HA -0.101 4.219 4.320 0.001 0.000 0.206 136 K C 2.153 178.778 176.600 0.043 0.000 1.048 136 K CA 0.333 56.629 56.287 0.015 0.000 0.933 136 K CB -0.844 31.658 32.500 0.003 0.000 0.721 136 K HN 0.191 nan 8.250 nan 0.000 0.447 137 C N 0.522 119.845 119.300 0.040 0.000 2.450 137 C HA -0.034 4.426 4.460 0.001 0.000 0.279 137 C C 2.258 177.331 174.990 0.138 0.000 1.335 137 C CA 0.590 59.655 59.018 0.079 0.000 1.749 137 C CB -0.556 27.196 27.740 0.020 0.000 1.963 137 C HN 0.492 nan 8.230 nan 0.000 0.501 138 Q N 0.072 119.918 119.800 0.076 0.000 2.212 138 Q HA 0.087 4.427 4.340 0.001 0.000 0.199 138 Q C 2.188 178.213 176.000 0.041 0.000 0.950 138 Q CA 1.233 57.073 55.803 0.062 0.000 0.863 138 Q CB -0.234 28.523 28.738 0.031 0.000 0.944 138 Q HN 0.681 nan 8.270 nan 0.000 0.465 139 A N 0.734 123.574 122.820 0.034 0.000 2.248 139 A HA -0.142 4.178 4.320 0.001 0.000 0.210 139 A C 1.327 178.919 177.584 0.014 0.000 1.174 139 A CA 0.891 52.938 52.037 0.016 0.000 0.750 139 A CB -0.108 18.900 19.000 0.013 0.000 0.780 139 A HN 0.299 nan 8.150 nan 0.000 0.478 140 E N -1.458 118.765 120.200 0.038 0.000 2.288 140 E HA 0.049 4.399 4.350 0.001 0.000 0.200 140 E C 1.507 177.999 176.600 -0.179 0.000 0.880 140 E CA 0.120 56.522 56.400 0.002 0.000 0.971 140 E CB -0.182 29.655 29.700 0.229 0.000 0.954 140 E HN 0.407 nan 8.360 nan 0.000 0.489 141 L N 2.121 123.264 121.223 -0.133 0.000 2.447 141 L HA -0.137 4.204 4.340 0.001 0.000 0.225 141 L C 1.873 178.657 176.870 -0.143 0.000 1.148 141 L CA 1.684 56.392 54.840 -0.220 0.000 0.808 141 L CB -0.154 41.896 42.059 -0.015 0.000 0.928 141 L HN -0.061 nan 8.230 nan 0.000 0.448 142 K N -0.163 120.183 120.400 -0.091 0.000 2.168 142 K HA -0.097 4.224 4.320 0.001 0.000 0.201 142 K C 2.095 178.651 176.600 -0.075 0.000 1.049 142 K CA 0.835 57.084 56.287 -0.064 0.000 0.974 142 K CB 0.031 32.510 32.500 -0.034 0.000 0.792 142 K HN 0.487 nan 8.250 nan 0.000 0.463 143 K N 0.661 121.012 120.400 -0.083 0.000 2.211 143 K HA -0.128 4.192 4.320 0.001 0.000 0.203 143 K C 1.984 178.525 176.600 -0.098 0.000 1.050 143 K CA 1.029 57.272 56.287 -0.074 0.000 0.945 143 K CB -0.116 32.348 32.500 -0.059 0.000 0.732 143 K HN 0.089 nan 8.250 nan 0.000 0.451 144 L N 1.458 122.587 121.223 -0.157 0.000 2.062 144 L HA 0.077 4.418 4.340 0.001 0.000 0.202 144 L C 2.308 179.108 176.870 -0.116 0.000 1.079 144 L CA 1.116 55.855 54.840 -0.168 0.000 0.755 144 L CB -0.513 41.369 42.059 -0.296 0.000 0.913 144 L HN -0.003 nan 8.230 nan 0.000 0.445 145 R N -0.019 120.412 120.500 -0.115 0.000 2.133 145 R HA -0.189 4.152 4.340 0.001 0.000 0.247 145 R C 2.084 178.351 176.300 -0.055 0.000 1.151 145 R CA 1.991 58.046 56.100 -0.075 0.000 0.971 145 R CB -0.348 29.914 30.300 -0.063 0.000 0.866 145 R HN 0.412 nan 8.270 nan 0.000 0.447 146 K N -0.195 120.173 120.400 -0.054 0.000 2.459 146 K HA -0.056 4.265 4.320 0.001 0.000 0.193 146 K C 1.692 178.270 176.600 -0.037 0.000 1.030 146 K CA 0.559 56.822 56.287 -0.040 0.000 1.026 146 K CB 0.263 32.742 32.500 -0.035 0.000 0.809 146 K HN -0.112 nan 8.250 nan 0.000 0.504 147 K N 0.465 120.838 120.400 -0.046 0.000 2.308 147 K HA 0.086 4.406 4.320 0.001 0.000 0.197 147 K C 1.657 178.236 176.600 -0.035 0.000 1.049 147 K CA 0.592 56.856 56.287 -0.039 0.000 0.991 147 K CB 0.121 32.594 32.500 -0.044 0.000 0.836 147 K HN -0.164 nan 8.250 nan 0.000 0.500 148 S N 1.039 116.715 115.700 -0.040 0.000 2.660 148 S HA 0.012 4.483 4.470 0.001 0.000 0.228 148 S C 0.231 174.816 174.600 -0.024 0.000 0.966 148 S CA -0.029 58.152 58.200 -0.032 0.000 0.940 148 S CB -0.240 62.938 63.200 -0.037 0.000 0.773 148 S HN 0.270 nan 8.310 nan 0.000 0.535 160 K N 1.605 122.037 120.400 0.054 0.000 2.288 160 K HA 0.020 4.340 4.320 0.001 0.000 0.201 160 K C 1.616 178.302 176.600 0.144 0.000 1.048 160 K CA 1.196 57.545 56.287 0.103 0.000 0.956 160 K CB 0.256 32.797 32.500 0.069 0.000 0.746 160 K HN 0.191 nan 8.250 nan 0.000 0.461 161 E N 0.018 120.251 120.200 0.056 0.000 2.076 161 E HA -0.088 4.262 4.350 0.001 0.000 0.190 161 E C 1.665 178.331 176.600 0.110 0.000 0.979 161 E CA 0.683 57.103 56.400 0.033 0.000 0.807 161 E CB -0.037 29.654 29.700 -0.015 0.000 0.761 161 E HN 0.313 nan 8.360 nan 0.000 0.454 162 L N 0.979 122.252 121.223 0.084 0.000 2.265 162 L HA -0.182 4.158 4.340 0.001 0.000 0.215 162 L C 2.765 179.691 176.870 0.092 0.000 1.117 162 L CA 1.134 56.017 54.840 0.072 0.000 0.782 162 L CB -0.347 41.739 42.059 0.045 0.000 0.914 162 L HN 0.324 nan 8.230 nan 0.000 0.441 163 Q N -0.813 119.069 119.800 0.137 0.000 2.230 163 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 163 Q C 1.918 177.945 176.000 0.046 0.000 0.963 163 Q CA 1.505 57.360 55.803 0.086 0.000 0.866 163 Q CB 0.099 28.890 28.738 0.088 0.000 0.931 163 Q HN 0.460 nan 8.270 nan 0.000 0.452 164 Y N -0.126 120.171 120.300 -0.005 0.000 2.230 164 Y HA 0.033 4.584 4.550 0.001 0.000 0.294 164 Y C 1.992 177.889 175.900 -0.006 0.000 1.120 164 Y CA 0.538 58.634 58.100 -0.006 0.000 1.129 164 Y CB -0.127 38.328 38.460 -0.007 0.000 1.040 164 Y HN 0.020 nan 8.280 nan 0.000 0.519 165 I N 0.134 120.808 120.570 0.173 0.000 2.399 165 I HA -0.321 3.849 4.170 0.001 0.000 0.254 165 I C 1.907 178.056 176.117 0.054 0.000 1.146 165 I CA 1.852 63.205 61.300 0.088 0.000 1.412 165 I CB -0.191 37.846 38.000 0.061 0.000 1.076 165 I HN 0.324 nan 8.210 nan 0.000 0.432 166 D N 0.475 120.902 120.400 0.045 0.000 2.346 166 D HA 0.060 4.701 4.640 0.001 0.000 0.206 166 D C 2.001 178.299 176.300 -0.003 0.000 1.001 166 D CA 0.760 54.771 54.000 0.018 0.000 0.871 166 D CB 0.569 41.377 40.800 0.014 0.000 0.943 166 D HN 0.319 nan 8.370 nan 0.000 0.518 167 A N 0.545 123.356 122.820 -0.016 0.000 2.030 167 A HA 0.043 4.364 4.320 0.001 0.000 0.215 167 A C 2.057 179.623 177.584 -0.030 0.000 1.164 167 A CA 0.153 52.156 52.037 -0.056 0.000 0.697 167 A CB -0.054 18.856 19.000 -0.150 0.000 0.827 167 A HN 0.133 nan 8.150 nan 0.000 0.457 168 I N 0.395 120.968 120.570 0.006 0.000 2.163 168 I HA -0.142 4.028 4.170 0.001 0.000 0.240 168 I C 2.419 178.540 176.117 0.008 0.000 1.081 168 I CA 1.618 62.928 61.300 0.017 0.000 1.353 168 I CB -1.618 36.407 38.000 0.042 0.000 1.054 168 I HN 0.195 nan 8.210 nan 0.000 0.407 169 S N 0.985 116.692 115.700 0.011 0.000 2.419 169 S HA -0.187 4.283 4.470 0.001 0.000 0.235 169 S C 1.712 176.315 174.600 0.004 0.000 1.019 169 S CA 1.383 59.589 58.200 0.009 0.000 0.982 169 S CB -0.591 62.616 63.200 0.012 0.000 0.789 169 S HN 0.516 nan 8.310 nan 0.000 0.490 170 N N 0.561 119.259 118.700 -0.003 0.000 2.250 170 N HA -0.011 4.729 4.740 0.001 0.000 0.181 170 N C 1.697 177.202 175.510 -0.007 0.000 1.017 170 N CA 0.743 53.790 53.050 -0.006 0.000 0.866 170 N CB 0.009 38.487 38.487 -0.015 0.000 0.985 170 N HN 0.367 nan 8.380 nan 0.000 0.429 171 K N 0.607 120.999 120.400 -0.013 0.000 2.155 171 K HA -0.110 4.211 4.320 0.001 0.000 0.203 171 K C 1.951 178.547 176.600 -0.007 0.000 1.052 171 K CA 0.676 56.952 56.287 -0.018 0.000 0.948 171 K CB 0.021 32.504 32.500 -0.027 0.000 0.728 171 K HN 0.026 nan 8.250 nan 0.000 0.448 172 Q N 0.742 120.542 119.800 0.000 0.000 2.167 172 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 172 Q C 1.862 177.873 176.000 0.017 0.000 0.970 172 Q CA 1.827 57.635 55.803 0.007 0.000 0.855 172 Q CB -0.395 28.349 28.738 0.009 0.000 0.911 172 Q HN 0.330 nan 8.270 nan 0.000 0.438 173 G N -0.315 108.495 108.800 0.017 0.000 2.395 173 G HA2 -0.200 3.760 3.960 0.001 0.000 0.214 173 G HA3 -0.200 3.760 3.960 0.001 0.000 0.214 173 G C 1.155 176.079 174.900 0.040 0.000 1.177 173 G CA 0.476 45.592 45.100 0.026 0.000 0.794 173 G HN 0.426 nan 8.290 nan 0.000 0.532 174 E N -0.447 119.772 120.200 0.031 0.000 2.333 174 E HA 0.064 4.414 4.350 0.001 0.000 0.198 174 E C 2.211 178.853 176.600 0.069 0.000 1.007 174 E CA 0.122 56.549 56.400 0.044 0.000 0.845 174 E CB 0.010 29.718 29.700 0.013 0.000 0.766 174 E HN 0.397 nan 8.360 nan 0.000 0.507 175 L N 0.118 121.373 121.223 0.053 0.000 2.189 175 L HA -0.045 4.295 4.340 0.001 0.000 0.199 175 L C 1.820 178.765 176.870 0.125 0.000 1.074 175 L CA 0.774 55.658 54.840 0.073 0.000 0.783 175 L CB 0.057 42.126 42.059 0.017 0.000 0.955 175 L HN 0.047 nan 8.230 nan 0.000 0.460 176 E N 0.143 120.393 120.200 0.083 0.000 2.219 176 E HA -0.215 4.135 4.350 0.001 0.000 0.198 176 E C 0.941 177.601 176.600 0.099 0.000 0.998 176 E CA 0.981 57.429 56.400 0.080 0.000 0.818 176 E CB -0.001 29.729 29.700 0.049 0.000 0.741 176 E HN 0.469 nan 8.360 nan 0.000 0.477 177 N N -0.711 118.056 118.700 0.112 0.000 2.270 177 N HA -0.024 4.716 4.740 0.001 0.000 0.198 177 N C 0.555 176.159 175.510 0.156 0.000 1.117 177 N CA 0.184 53.300 53.050 0.109 0.000 0.845 177 N CB 0.434 38.971 38.487 0.083 0.000 0.980 177 N HN 0.240 nan 8.380 nan 0.000 0.486 178 Y N 0.407 120.758 120.300 0.086 0.000 2.441 178 Y HA 0.112 4.662 4.550 0.001 0.000 0.288 178 Y C 1.956 177.981 175.900 0.209 0.000 1.118 178 Y CA 0.526 58.698 58.100 0.120 0.000 1.215 178 Y CB 0.038 38.548 38.460 0.083 0.000 1.118 178 Y HN -0.244 nan 8.280 nan 0.000 0.547 179 V N 0.326 120.406 119.914 0.276 0.000 2.229 179 V HA -0.280 3.840 4.120 0.001 0.000 0.243 179 V C 2.555 178.749 176.094 0.167 0.000 1.042 179 V CA 2.251 64.729 62.300 0.297 0.000 1.000 179 V CB -1.299 30.685 31.823 0.268 0.000 0.637 179 V HN 0.576 nan 8.190 nan 0.000 0.446 180 S N 0.605 116.373 115.700 0.114 0.000 2.392 180 S HA -0.354 4.117 4.470 0.001 0.000 0.232 180 S C 1.781 176.431 174.600 0.083 0.000 1.041 180 S CA 2.061 60.311 58.200 0.084 0.000 1.026 180 S CB -0.727 62.508 63.200 0.058 0.000 0.845 180 S HN 0.676 nan 8.310 nan 0.000 0.465 181 D N 1.971 122.390 120.400 0.033 0.000 2.117 181 D HA 0.010 4.651 4.640 0.001 0.000 0.198 181 D C 2.166 178.427 176.300 -0.066 0.000 0.982 181 D CA 1.536 55.520 54.000 -0.026 0.000 0.828 181 D CB -1.049 39.705 40.800 -0.076 0.000 0.967 181 D HN 0.445 nan 8.370 nan 0.000 0.464 182 G N -0.977 107.767 108.800 -0.093 0.000 2.421 182 G HA2 -0.316 3.644 3.960 0.001 0.000 0.216 182 G HA3 -0.316 3.644 3.960 0.001 0.000 0.216 182 G C 1.651 176.466 174.900 -0.142 0.000 1.171 182 G CA 0.915 45.913 45.100 -0.170 0.000 0.775 182 G HN 0.374 nan 8.290 nan 0.000 0.543 183 Y N 1.536 121.731 120.300 -0.175 0.000 2.165 183 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 183 Y C 2.787 178.601 175.900 -0.143 0.000 1.155 183 Y CA 2.281 60.285 58.100 -0.159 0.000 1.164 183 Y CB -0.176 38.232 38.460 -0.086 0.000 0.978 183 Y HN 0.225 nan 8.280 nan 0.000 0.513 184 K N -0.758 119.625 120.400 -0.028 0.000 1.991 184 K HA -0.194 4.127 4.320 0.001 0.000 0.212 184 K C 1.944 178.437 176.600 -0.179 0.000 1.049 184 K CA 2.293 58.521 56.287 -0.098 0.000 0.932 184 K CB -0.478 32.007 32.500 -0.025 0.000 0.717 184 K HN 0.303 nan 8.250 nan 0.000 0.441 185 T N 1.108 115.575 114.554 -0.144 0.000 2.635 185 T HA -0.205 4.145 4.350 0.001 0.000 0.267 185 T C 1.925 176.482 174.700 -0.237 0.000 1.040 185 T CA 1.580 63.597 62.100 -0.140 0.000 1.156 185 T CB -0.562 68.260 68.868 -0.077 0.000 0.863 185 T HN 0.479 nan 8.240 nan 0.000 0.430 186 A N 1.557 124.167 122.820 -0.349 0.000 1.869 186 A HA -0.132 4.188 4.320 0.001 0.000 0.218 186 A C 2.362 179.629 177.584 -0.528 0.000 1.203 186 A CA 1.732 53.405 52.037 -0.606 0.000 0.638 186 A CB -1.116 17.484 19.000 -0.667 0.000 0.831 186 A HN 0.506 nan 8.150 nan 0.000 0.450 187 L N -0.859 120.056 121.223 -0.514 0.000 2.083 187 L HA -0.178 4.163 4.340 0.001 0.000 0.209 187 L C 2.799 179.504 176.870 -0.275 0.000 1.083 187 L CA 1.760 56.352 54.840 -0.414 0.000 0.752 187 L CB -1.072 40.722 42.059 -0.442 0.000 0.899 187 L HN 0.418 nan 8.230 nan 0.000 0.433 188 T N -1.035 113.377 114.554 -0.236 0.000 2.684 188 T HA -0.223 4.127 4.350 0.001 0.000 0.267 188 T C 1.766 176.359 174.700 -0.178 0.000 1.036 188 T CA 1.433 63.434 62.100 -0.165 0.000 1.148 188 T CB -0.157 68.634 68.868 -0.128 0.000 0.863 188 T HN 0.195 nan 8.240 nan 0.000 0.436 189 E N 0.895 120.961 120.200 -0.224 0.000 2.097 189 E HA -0.150 4.201 4.350 0.001 0.000 0.196 189 E C 2.155 178.581 176.600 -0.291 0.000 1.000 189 E CA 1.255 57.511 56.400 -0.239 0.000 0.804 189 E CB -0.139 29.386 29.700 -0.292 0.000 0.740 189 E HN 0.618 nan 8.360 nan 0.000 0.454 190 E N -0.342 119.675 120.200 -0.304 0.000 2.051 190 E HA -0.174 4.177 4.350 0.001 0.000 0.189 190 E C 2.200 178.700 176.600 -0.167 0.000 0.979 190 E CA 0.516 56.743 56.400 -0.289 0.000 0.803 190 E CB -0.006 29.565 29.700 -0.215 0.000 0.761 190 E HN -0.009 nan 8.360 nan 0.000 0.451 191 R N 1.214 121.652 120.500 -0.103 0.000 2.081 191 R HA -0.102 4.238 4.340 0.001 0.000 0.235 191 R C 2.191 178.482 176.300 -0.016 0.000 1.131 191 R CA 1.360 57.451 56.100 -0.015 0.000 0.960 191 R CB -0.350 29.920 30.300 -0.050 0.000 0.856 191 R HN 0.168 nan 8.270 nan 0.000 0.436 192 R N -0.050 120.402 120.500 -0.080 0.000 2.105 192 R HA -0.101 4.239 4.340 0.001 0.000 0.239 192 R C 2.519 178.786 176.300 -0.056 0.000 1.135 192 R CA 1.712 57.777 56.100 -0.057 0.000 0.967 192 R CB -0.233 30.015 30.300 -0.087 0.000 0.861 192 R HN 0.261 nan 8.270 nan 0.000 0.442 193 R N -0.594 119.774 120.500 -0.219 0.000 2.092 193 R HA -0.062 4.278 4.340 0.001 0.000 0.231 193 R C 2.041 178.243 176.300 -0.164 0.000 1.119 193 R CA 1.319 57.228 56.100 -0.318 0.000 0.970 193 R CB -0.202 29.588 30.300 -0.849 0.000 0.864 193 R HN 0.177 nan 8.270 nan 0.000 0.440 194 F N 0.032 119.918 119.950 -0.107 0.000 2.084 194 F HA -0.251 4.276 4.527 0.000 0.000 0.296 194 F C 2.691 178.514 175.800 0.039 0.000 1.111 194 F CA 0.855 58.884 58.000 0.049 0.000 1.224 194 F CB -0.538 38.468 39.000 0.009 0.000 0.991 194 F HN 0.034 nan 8.300 nan 0.000 0.471 195 C N 0.157 119.577 119.300 0.201 0.000 2.336 195 C HA -0.317 4.143 4.460 0.001 0.000 0.275 195 C C 2.637 177.685 174.990 0.096 0.000 1.175 195 C CA 1.397 60.483 59.018 0.114 0.000 1.771 195 C CB -1.387 26.402 27.740 0.082 0.000 2.030 195 C HN 0.559 nan 8.230 nan 0.000 0.442 196 F N 1.167 121.118 119.950 0.003 0.000 2.085 196 F HA -0.223 4.304 4.527 0.000 0.000 0.299 196 F C 2.040 177.839 175.800 -0.002 0.000 1.096 196 F CA 2.164 60.158 58.000 -0.009 0.000 1.227 196 F CB -0.727 38.255 39.000 -0.029 0.000 0.983 196 F HN 0.231 nan 8.300 nan 0.000 0.482 197 L N 0.070 121.310 121.223 0.028 0.000 1.970 197 L HA -0.167 4.173 4.340 0.001 0.000 0.212 197 L C 2.272 179.061 176.870 -0.134 0.000 1.071 197 L CA 2.054 56.842 54.840 -0.087 0.000 0.751 197 L CB -1.348 40.704 42.059 -0.012 0.000 0.889 197 L HN 0.068 nan 8.230 nan 0.000 0.432 198 V N 0.321 120.212 119.914 -0.038 0.000 2.252 198 V HA -0.350 3.771 4.120 0.001 0.000 0.249 198 V C 2.551 178.600 176.094 -0.074 0.000 1.056 198 V CA 2.218 64.499 62.300 -0.030 0.000 1.022 198 V CB -0.848 30.982 31.823 0.011 0.000 0.641 198 V HN 0.553 nan 8.190 nan 0.000 0.445 199 E N -0.053 120.079 120.200 -0.113 0.000 2.045 199 E HA -0.296 4.054 4.350 0.001 0.000 0.212 199 E C 2.321 178.819 176.600 -0.169 0.000 1.039 199 E CA 1.672 57.991 56.400 -0.135 0.000 0.860 199 E CB -0.293 29.304 29.700 -0.172 0.000 0.776 199 E HN 0.360 nan 8.360 nan 0.000 0.467 200 K N 0.646 120.855 120.400 -0.319 0.000 2.113 200 K HA -0.219 4.101 4.320 0.001 0.000 0.208 200 K C 2.098 178.643 176.600 -0.092 0.000 1.047 200 K CA 1.317 57.451 56.287 -0.255 0.000 0.928 200 K CB -0.491 31.767 32.500 -0.403 0.000 0.716 200 K HN 0.078 nan 8.250 nan 0.000 0.446 201 Q N 0.400 120.163 119.800 -0.061 0.000 2.061 201 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 201 Q C 2.232 178.263 176.000 0.052 0.000 0.984 201 Q CA 1.817 57.647 55.803 0.046 0.000 0.846 201 Q CB -0.514 28.256 28.738 0.053 0.000 0.902 201 Q HN 0.331 nan 8.270 nan 0.000 0.421 202 C N -0.401 118.907 119.300 0.013 0.000 2.413 202 C HA -0.113 4.348 4.460 0.001 0.000 0.276 202 C C 2.727 177.734 174.990 0.029 0.000 1.236 202 C CA 0.748 59.779 59.018 0.022 0.000 1.735 202 C CB -1.524 26.218 27.740 0.002 0.000 2.031 202 C HN 0.686 nan 8.230 nan 0.000 0.474 203 A N 0.107 122.930 122.820 0.006 0.000 1.948 203 A HA -0.138 4.183 4.320 0.001 0.000 0.220 203 A C 2.193 179.807 177.584 0.050 0.000 1.177 203 A CA 2.456 54.501 52.037 0.014 0.000 0.636 203 A CB -0.573 18.417 19.000 -0.016 0.000 0.815 203 A HN 0.431 nan 8.150 nan 0.000 0.449 204 V N -0.867 119.095 119.914 0.080 0.000 2.599 204 V HA -0.034 4.087 4.120 0.001 0.000 0.245 204 V C 2.895 179.066 176.094 0.128 0.000 1.046 204 V CA 1.310 63.691 62.300 0.134 0.000 1.065 204 V CB -0.951 31.016 31.823 0.240 0.000 0.703 204 V HN 0.574 nan 8.190 nan 0.000 0.464 205 A N 0.465 123.355 122.820 0.118 0.000 2.019 205 A HA -0.239 4.081 4.320 0.001 0.000 0.219 205 A C 2.301 179.947 177.584 0.104 0.000 1.164 205 A CA 2.091 54.197 52.037 0.116 0.000 0.644 205 A CB -0.407 18.651 19.000 0.098 0.000 0.805 205 A HN 0.563 nan 8.150 nan 0.000 0.449 206 K N -0.521 119.928 120.400 0.082 0.000 2.155 206 K HA -0.120 4.201 4.320 0.001 0.000 0.203 206 K C 1.721 178.367 176.600 0.076 0.000 1.052 206 K CA 1.506 57.835 56.287 0.070 0.000 0.948 206 K CB -0.218 32.311 32.500 0.050 0.000 0.728 206 K HN 0.407 nan 8.250 nan 0.000 0.448 207 N N 0.008 118.754 118.700 0.078 0.000 2.354 207 N HA -0.073 4.668 4.740 0.001 0.000 0.179 207 N C 1.644 177.207 175.510 0.088 0.000 1.021 207 N CA 0.874 53.967 53.050 0.072 0.000 0.887 207 N CB 0.080 38.605 38.487 0.064 0.000 0.974 207 N HN 0.137 nan 8.380 nan 0.000 0.437 208 S N -0.452 115.313 115.700 0.109 0.000 2.356 208 S HA -0.057 4.414 4.470 0.001 0.000 0.223 208 S C 1.990 176.707 174.600 0.196 0.000 1.032 208 S CA 1.253 59.542 58.200 0.150 0.000 1.005 208 S CB -0.554 62.755 63.200 0.182 0.000 0.867 208 S HN 0.455 nan 8.310 nan 0.000 0.449 209 A N 1.549 124.478 122.820 0.181 0.000 1.892 209 A HA -0.004 4.317 4.320 0.001 0.000 0.218 209 A C 2.423 180.082 177.584 0.125 0.000 1.188 209 A CA 2.158 54.297 52.037 0.170 0.000 0.631 209 A CB -1.452 17.617 19.000 0.114 0.000 0.822 209 A HN 0.814 nan 8.150 nan 0.000 0.447 210 A N -1.872 121.009 122.820 0.101 0.000 2.125 210 A HA -0.037 4.284 4.320 0.001 0.000 0.219 210 A C 2.008 179.649 177.584 0.095 0.000 1.156 210 A CA 1.672 53.757 52.037 0.080 0.000 0.671 210 A CB -0.641 18.400 19.000 0.067 0.000 0.794 210 A HN 0.861 nan 8.150 nan 0.000 0.459 211 Y N -0.135 120.128 120.300 -0.061 0.000 2.176 211 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 211 Y C 2.378 178.198 175.900 -0.133 0.000 1.122 211 Y CA 1.805 59.821 58.100 -0.141 0.000 1.128 211 Y CB -0.630 37.675 38.460 -0.259 0.000 1.005 211 Y HN 0.452 nan 8.280 nan 0.000 0.509 212 H N -0.949 117.957 119.070 -0.272 0.000 2.389 212 H HA -0.110 4.446 4.556 0.001 0.000 0.299 212 H C 2.516 177.741 175.328 -0.172 0.000 1.081 212 H CA 1.500 57.337 56.048 -0.352 0.000 1.345 212 H CB -0.639 29.009 29.762 -0.191 0.000 1.393 212 H HN 0.394 nan 8.280 nan 0.000 0.520 213 S N 0.302 116.024 115.700 0.037 0.000 2.382 213 S HA -0.156 4.314 4.470 0.001 0.000 0.228 213 S C 2.180 176.780 174.600 0.001 0.000 1.027 213 S CA 1.541 59.754 58.200 0.022 0.000 0.991 213 S CB 0.088 63.308 63.200 0.034 0.000 0.823 213 S HN 0.180 nan 8.310 nan 0.000 0.469 214 K N 0.801 121.198 120.400 -0.005 0.000 2.103 214 K HA 0.119 4.440 4.320 0.001 0.000 0.204 214 K C 2.005 178.601 176.600 -0.007 0.000 1.052 214 K CA 1.506 57.796 56.287 0.004 0.000 0.945 214 K CB -1.155 31.361 32.500 0.027 0.000 0.722 214 K HN 0.362 nan 8.250 nan 0.000 0.443 215 G N 0.724 109.494 108.800 -0.050 0.000 2.404 215 G HA2 -0.268 3.692 3.960 0.001 0.000 0.215 215 G HA3 -0.268 3.692 3.960 0.001 0.000 0.215 215 G C 1.530 176.422 174.900 -0.013 0.000 1.174 215 G CA 0.917 45.993 45.100 -0.039 0.000 0.780 215 G HN 0.373 nan 8.290 nan 0.000 0.537 216 K N 0.504 120.890 120.400 -0.022 0.000 1.991 216 K HA -0.150 4.170 4.320 0.001 0.000 0.212 216 K C 2.327 178.917 176.600 -0.017 0.000 1.049 216 K CA 1.762 58.040 56.287 -0.015 0.000 0.932 216 K CB -0.319 32.173 32.500 -0.014 0.000 0.717 216 K HN 0.426 nan 8.250 nan 0.000 0.441 217 E N 0.676 120.867 120.200 -0.015 0.000 2.021 217 E HA -0.254 4.096 4.350 0.001 0.000 0.200 217 E C 2.200 178.783 176.600 -0.028 0.000 1.015 217 E CA 1.778 58.167 56.400 -0.019 0.000 0.824 217 E CB -0.214 29.481 29.700 -0.009 0.000 0.762 217 E HN 0.354 nan 8.360 nan 0.000 0.454 218 L N 0.466 121.683 121.223 -0.011 0.000 2.013 218 L HA -0.259 4.081 4.340 0.001 0.000 0.212 218 L C 2.706 179.545 176.870 -0.052 0.000 1.073 218 L CA 1.180 56.016 54.840 -0.007 0.000 0.753 218 L CB -0.340 41.745 42.059 0.045 0.000 0.890 218 L HN 0.297 nan 8.230 nan 0.000 0.432 219 L N -1.129 120.076 121.223 -0.031 0.000 2.072 219 L HA -0.154 4.186 4.340 0.001 0.000 0.205 219 L C 2.857 179.635 176.870 -0.154 0.000 1.079 219 L CA 0.945 55.740 54.840 -0.075 0.000 0.752 219 L CB -0.722 41.353 42.059 0.028 0.000 0.906 219 L HN 0.232 nan 8.230 nan 0.000 0.436 220 A N -0.562 122.200 122.820 -0.098 0.000 1.892 220 A HA -0.301 4.019 4.320 0.001 0.000 0.218 220 A C 2.304 179.800 177.584 -0.147 0.000 1.188 220 A CA 1.904 53.882 52.037 -0.099 0.000 0.631 220 A CB -0.610 18.352 19.000 -0.063 0.000 0.822 220 A HN 0.406 nan 8.150 nan 0.000 0.447 221 Q N -0.495 119.212 119.800 -0.155 0.000 1.993 221 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 221 Q C 1.920 177.742 176.000 -0.297 0.000 0.984 221 Q CA 1.746 57.445 55.803 -0.173 0.000 0.837 221 Q CB -0.237 28.424 28.738 -0.129 0.000 0.902 221 Q HN 0.511 nan 8.270 nan 0.000 0.423 222 K N 0.477 120.588 120.400 -0.481 0.000 2.116 222 K HA -0.068 4.252 4.320 0.001 0.000 0.203 222 K C 2.139 178.024 176.600 -1.192 0.000 1.052 222 K CA 0.156 55.868 56.287 -0.958 0.000 0.952 222 K CB -0.609 31.044 32.500 -1.411 0.000 0.729 222 K HN 0.139 nan 8.250 nan 0.000 0.446 223 L N 2.041 122.796 121.223 -0.781 0.000 2.013 223 L HA -0.155 4.185 4.340 0.001 0.000 0.212 223 L C -1.106 175.659 176.870 -0.176 0.000 1.073 223 L CA 2.076 56.703 54.840 -0.356 0.000 0.753 223 L CB -1.465 40.523 42.059 -0.118 0.000 0.890 223 L HN 0.067 nan 8.230 nan 0.000 0.432 224 P HA -0.139 nan 4.420 nan 0.000 0.217 224 P C 2.101 179.358 177.300 -0.072 0.000 1.150 224 P CA 1.401 64.449 63.100 -0.087 0.000 0.832 224 P CB -0.010 31.639 31.700 -0.086 0.000 0.787 225 L N -2.422 118.711 121.223 -0.150 0.000 2.056 225 L HA -0.104 4.236 4.340 0.001 0.000 0.207 225 L C 2.450 179.357 176.870 0.062 0.000 1.078 225 L CA 1.181 55.974 54.840 -0.079 0.000 0.749 225 L CB -0.954 41.021 42.059 -0.140 0.000 0.901 225 L HN 0.049 nan 8.230 nan 0.000 0.433 226 W N 0.358 121.658 121.300 -0.000 0.000 2.381 226 W HA -0.167 4.493 4.660 0.000 0.000 0.301 226 W C 2.700 179.214 176.519 -0.009 0.000 1.205 226 W CA 0.863 58.204 57.345 -0.006 0.000 1.285 226 W CB -0.960 28.498 29.460 -0.004 0.000 1.133 226 W HN 0.239 nan 8.180 nan 0.000 0.521 227 Q N 0.734 120.665 119.800 0.218 0.000 2.096 227 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 227 Q C 2.137 178.184 176.000 0.079 0.000 0.982 227 Q CA 2.111 57.987 55.803 0.122 0.000 0.850 227 Q CB -0.547 28.238 28.738 0.078 0.000 0.901 227 Q HN 0.372 nan 8.270 nan 0.000 0.422 228 Q N -1.379 118.460 119.800 0.065 0.000 2.119 228 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 228 Q C 1.993 178.022 176.000 0.048 0.000 0.972 228 Q CA 1.098 56.926 55.803 0.042 0.000 0.847 228 Q CB -0.298 28.455 28.738 0.026 0.000 0.903 228 Q HN 0.564 nan 8.270 nan 0.000 0.433 229 G N 0.312 109.156 108.800 0.074 0.000 2.432 229 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 229 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 229 G C 1.477 176.400 174.900 0.038 0.000 1.135 229 G CA 0.668 45.805 45.100 0.061 0.000 0.767 229 G HN 0.174 nan 8.290 nan 0.000 0.550 230 V N 1.277 121.219 119.914 0.046 0.000 2.273 230 V HA -0.085 4.036 4.120 0.001 0.000 0.242 230 V C 2.350 178.455 176.094 0.018 0.000 1.035 230 V CA 1.950 64.265 62.300 0.025 0.000 1.013 230 V CB -0.338 31.504 31.823 0.031 0.000 0.652 230 V HN 0.265 nan 8.190 nan 0.000 0.452 231 D N 0.195 120.609 120.400 0.024 0.000 2.384 231 D HA -0.045 4.595 4.640 0.001 0.000 0.222 231 D C 1.483 177.790 176.300 0.012 0.000 0.976 231 D CA 0.622 54.631 54.000 0.016 0.000 0.915 231 D CB -0.238 40.572 40.800 0.018 0.000 0.896 231 D HN 0.371 nan 8.370 nan 0.000 0.523 232 S N 0.000 115.708 115.700 0.014 0.000 2.498 232 S HA 0.000 4.470 4.470 0.001 0.000 0.327 232 S CA 0.000 58.206 58.200 0.010 0.000 1.107 232 S CB 0.000 63.207 63.200 0.012 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517