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 2xrn_1_B DATA FIRST_RESID 13 DATA SEQUENCE SIQVIARAAS IMRALGSHPH GLSLAAIAQL VGLPRSTVQR IINALEEEFL DATA SEQUENCE VEALGPAGGF RLGPALGQLI NQAQTDILSL VKPYLRSLAE ELDESVSLAS DATA SEQUENCE LAGDKIYVLD RIVSERELRV VFPIGINVPA AATAAGKVLL AALPDETLQA DATA SEQUENCE ALGEQLPVLT SNTLGRKALV KQLSEVRQSG VASDLDEHID GVSSFATLLD DATA SEQUENCE TYLGYYSLAI VMPSSRASKQ SDLIKKALLQ SKLNIERAIG R 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.598 174.600 -0.004 0.000 1.055 13 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 13 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 14 I N 2.568 123.136 120.570 -0.004 0.000 2.354 14 I HA 0.339 4.510 4.170 0.002 0.000 0.292 14 I C 0.291 176.404 176.117 -0.006 0.000 0.989 14 I CA -0.249 61.048 61.300 -0.005 0.000 1.188 14 I CB 1.860 39.857 38.000 -0.005 0.000 1.342 14 I HN 0.611 nan 8.210 nan 0.000 0.457 15 Q N 3.716 123.511 119.800 -0.007 0.000 2.269 15 Q HA -0.054 4.288 4.340 0.002 0.000 0.201 15 Q C 1.768 177.762 176.000 -0.011 0.000 0.946 15 Q CA 0.590 56.388 55.803 -0.008 0.000 0.877 15 Q CB 0.191 28.924 28.738 -0.008 0.000 0.963 15 Q HN 0.687 nan 8.270 nan 0.000 0.472 16 V N 0.090 119.997 119.914 -0.012 0.000 2.446 16 V HA -0.118 4.003 4.120 0.002 0.000 0.244 16 V C 1.755 177.840 176.094 -0.015 0.000 1.039 16 V CA 1.011 63.302 62.300 -0.015 0.000 1.045 16 V CB -0.112 31.702 31.823 -0.016 0.000 0.681 16 V HN 0.371 nan 8.190 nan 0.000 0.459 17 I N 0.566 121.129 120.570 -0.012 0.000 2.264 17 I HA -0.264 3.907 4.170 0.002 0.000 0.248 17 I C 2.607 178.718 176.117 -0.011 0.000 1.111 17 I CA 1.660 62.953 61.300 -0.011 0.000 1.382 17 I CB -0.524 37.471 38.000 -0.007 0.000 1.060 17 I HN 0.394 nan 8.210 nan 0.000 0.418 18 A N 0.603 123.417 122.820 -0.010 0.000 1.930 18 A HA -0.163 4.158 4.320 0.002 0.000 0.217 18 A C 2.369 179.946 177.584 -0.012 0.000 1.175 18 A CA 1.134 53.165 52.037 -0.009 0.000 0.627 18 A CB -0.437 18.559 19.000 -0.007 0.000 0.815 18 A HN 0.309 nan 8.150 nan 0.000 0.443 19 R N -0.356 120.135 120.500 -0.015 0.000 2.070 19 R HA -0.107 4.234 4.340 0.002 0.000 0.233 19 R C 2.570 178.855 176.300 -0.024 0.000 1.137 19 R CA 1.276 57.364 56.100 -0.020 0.000 0.945 19 R CB -0.619 29.667 30.300 -0.024 0.000 0.845 19 R HN 0.492 nan 8.270 nan 0.000 0.430 20 A N 1.655 124.460 122.820 -0.026 0.000 1.869 20 A HA -0.251 4.070 4.320 0.002 0.000 0.218 20 A C 2.463 180.034 177.584 -0.022 0.000 1.203 20 A CA 2.214 54.233 52.037 -0.029 0.000 0.638 20 A CB -1.060 17.925 19.000 -0.025 0.000 0.831 20 A HN 0.448 nan 8.150 nan 0.000 0.450 21 A N -0.824 121.987 122.820 -0.015 0.000 1.903 21 A HA -0.173 4.148 4.320 0.002 0.000 0.219 21 A C 2.456 180.035 177.584 -0.010 0.000 1.191 21 A CA 2.470 54.501 52.037 -0.011 0.000 0.638 21 A CB -1.118 17.877 19.000 -0.008 0.000 0.823 21 A HN 0.516 nan 8.150 nan 0.000 0.451 22 S N -0.277 115.417 115.700 -0.010 0.000 2.383 22 S HA -0.142 4.329 4.470 0.002 0.000 0.229 22 S C 1.780 176.377 174.600 -0.006 0.000 1.030 22 S CA 1.557 59.753 58.200 -0.006 0.000 1.002 22 S CB -0.550 62.645 63.200 -0.007 0.000 0.829 22 S HN 0.570 nan 8.310 nan 0.000 0.467 23 I N 1.157 121.718 120.570 -0.016 0.000 2.202 23 I HA -0.198 3.973 4.170 0.002 0.000 0.242 23 I C 2.401 178.514 176.117 -0.007 0.000 1.091 23 I CA 0.935 62.223 61.300 -0.021 0.000 1.368 23 I CB -0.484 37.486 38.000 -0.050 0.000 1.058 23 I HN 0.274 nan 8.210 nan 0.000 0.410 24 M N 0.460 120.054 119.600 -0.009 0.000 2.073 24 M HA -0.257 4.224 4.480 0.002 0.000 0.258 24 M C 2.424 178.726 176.300 0.004 0.000 1.070 24 M CA 1.763 57.063 55.300 -0.001 0.000 1.103 24 M CB -1.507 31.091 32.600 -0.004 0.000 1.321 24 M HN 0.233 nan 8.290 nan 0.000 0.405 25 R N 0.061 120.561 120.500 -0.000 0.000 2.113 25 R HA -0.196 4.145 4.340 0.002 0.000 0.244 25 R C 2.172 178.479 176.300 0.012 0.000 1.142 25 R CA 2.228 58.327 56.100 -0.002 0.000 0.953 25 R CB -0.352 29.948 30.300 -0.001 0.000 0.860 25 R HN 0.393 nan 8.270 nan 0.000 0.438 26 A N 0.770 123.612 122.820 0.037 0.000 1.908 26 A HA -0.150 4.171 4.320 0.002 0.000 0.218 26 A C 2.233 179.909 177.584 0.154 0.000 1.181 26 A CA 1.402 53.498 52.037 0.099 0.000 0.627 26 A CB -0.519 18.530 19.000 0.081 0.000 0.818 26 A HN 0.379 nan 8.150 nan 0.000 0.445 27 L N -0.910 120.367 121.223 0.089 0.000 2.093 27 L HA -0.077 4.264 4.340 0.002 0.000 0.208 27 L C 2.711 179.610 176.870 0.049 0.000 1.085 27 L CA 0.904 55.801 54.840 0.095 0.000 0.755 27 L CB -0.605 41.493 42.059 0.065 0.000 0.904 27 L HN 0.497 nan 8.230 nan 0.000 0.435 28 G N -1.321 107.480 108.800 0.002 0.000 2.509 28 G HA2 -0.160 3.801 3.960 0.002 0.000 0.218 28 G HA3 -0.160 3.801 3.960 0.002 0.000 0.218 28 G C 1.574 176.411 174.900 -0.106 0.000 1.124 28 G CA 0.680 45.753 45.100 -0.045 0.000 0.776 28 G HN 0.345 nan 8.290 nan 0.000 0.547 29 S N -0.049 115.556 115.700 -0.158 0.000 2.528 29 S HA 0.095 4.566 4.470 0.002 0.000 0.219 29 S C 0.385 174.580 174.600 -0.675 0.000 0.985 29 S CA -0.019 57.939 58.200 -0.403 0.000 0.914 29 S CB 0.033 62.943 63.200 -0.484 0.000 0.776 29 S HN 0.547 nan 8.310 nan 0.000 0.526 30 H N 0.082 119.140 119.070 -0.021 0.000 2.429 30 H HA 0.232 4.789 4.556 0.002 0.000 0.231 30 H C -2.505 172.792 175.328 -0.051 0.000 1.416 30 H CA -1.530 54.512 56.048 -0.010 0.000 1.443 30 H CB 0.721 30.501 29.762 0.031 0.000 1.591 30 H HN 0.102 nan 8.280 nan 0.000 0.507 31 P HA -0.155 nan 4.420 nan 0.000 0.223 31 P C 1.306 178.490 177.300 -0.193 0.000 1.144 31 P CA 1.249 64.233 63.100 -0.193 0.000 0.783 31 P CB 0.241 31.742 31.700 -0.332 0.000 0.771 32 H N -1.506 117.602 119.070 0.064 0.000 2.512 32 H HA 0.307 4.864 4.556 0.002 0.000 0.279 32 H C 1.367 176.724 175.328 0.049 0.000 0.999 32 H CA 1.402 57.479 56.048 0.048 0.000 1.283 32 H CB -0.018 29.771 29.762 0.045 0.000 1.421 32 H HN 0.128 nan 8.280 nan 0.000 0.554 33 G N -0.156 108.742 108.800 0.163 0.000 2.362 33 G HA2 0.102 4.063 3.960 0.002 0.000 0.656 33 G HA3 0.102 4.063 3.960 0.002 0.000 0.656 33 G C -1.631 173.333 174.900 0.106 0.000 1.376 33 G CA -0.863 44.311 45.100 0.123 0.000 0.971 33 G HN 0.112 nan 8.290 nan 0.000 0.636 34 L N 0.629 121.917 121.223 0.107 0.000 2.388 34 L HA 0.707 5.048 4.340 0.002 0.000 0.264 34 L C 0.947 177.889 176.870 0.120 0.000 0.998 34 L CA -0.946 53.932 54.840 0.065 0.000 0.817 34 L CB 2.352 44.432 42.059 0.035 0.000 1.338 34 L HN 0.988 nan 8.230 nan 0.000 0.414 35 S N 2.018 117.762 115.700 0.072 0.000 2.565 35 S HA 0.167 4.638 4.470 0.002 0.000 0.276 35 S C 1.224 175.895 174.600 0.118 0.000 1.326 35 S CA -0.709 57.553 58.200 0.103 0.000 1.045 35 S CB 1.125 64.353 63.200 0.046 0.000 0.918 35 S HN 0.705 nan 8.310 nan 0.000 0.505 36 L N 2.424 123.761 121.223 0.190 0.000 2.064 36 L HA -0.256 4.085 4.340 0.002 0.000 0.216 36 L C 2.683 179.567 176.870 0.022 0.000 1.077 36 L CA 2.703 57.595 54.840 0.087 0.000 0.766 36 L CB -1.839 40.290 42.059 0.115 0.000 0.890 36 L HN 1.031 nan 8.230 nan 0.000 0.435 37 A N -0.253 122.586 122.820 0.031 0.000 1.849 37 A HA -0.273 4.048 4.320 0.002 0.000 0.217 37 A C 2.484 180.064 177.584 -0.008 0.000 1.202 37 A CA 2.637 54.678 52.037 0.007 0.000 0.629 37 A CB -1.129 17.876 19.000 0.009 0.000 0.834 37 A HN 0.568 nan 8.150 nan 0.000 0.447 38 A N -0.318 122.495 122.820 -0.012 0.000 1.948 38 A HA -0.143 4.178 4.320 0.002 0.000 0.220 38 A C 2.137 179.695 177.584 -0.043 0.000 1.177 38 A CA 1.726 53.739 52.037 -0.039 0.000 0.636 38 A CB -0.754 18.206 19.000 -0.067 0.000 0.815 38 A HN 0.568 nan 8.150 nan 0.000 0.449 39 I N -0.340 120.212 120.570 -0.029 0.000 2.179 39 I HA -0.301 3.870 4.170 0.002 0.000 0.242 39 I C 2.992 179.089 176.117 -0.032 0.000 1.088 39 I CA 1.193 62.474 61.300 -0.031 0.000 1.357 39 I CB -0.597 37.374 38.000 -0.049 0.000 1.051 39 I HN 0.363 nan 8.210 nan 0.000 0.409 40 A N 0.079 122.879 122.820 -0.034 0.000 1.940 40 A HA -0.275 4.046 4.320 0.002 0.000 0.219 40 A C 2.366 179.937 177.584 -0.022 0.000 1.176 40 A CA 1.811 53.830 52.037 -0.031 0.000 0.631 40 A CB -0.651 18.333 19.000 -0.027 0.000 0.814 40 A HN 0.515 nan 8.150 nan 0.000 0.446 41 Q N -0.312 119.477 119.800 -0.020 0.000 2.049 41 Q HA -0.076 4.266 4.340 0.002 0.000 0.198 41 Q C 2.149 178.142 176.000 -0.011 0.000 0.971 41 Q CA 1.212 57.006 55.803 -0.015 0.000 0.833 41 Q CB -0.235 28.493 28.738 -0.017 0.000 0.896 41 Q HN 0.682 nan 8.270 nan 0.000 0.434 42 L N 0.623 121.840 121.223 -0.011 0.000 1.956 42 L HA -0.157 4.184 4.340 0.002 0.000 0.216 42 L C 1.313 178.187 176.870 0.007 0.000 1.073 42 L CA 0.833 55.676 54.840 0.005 0.000 0.762 42 L CB -0.520 41.550 42.059 0.019 0.000 0.889 42 L HN 0.008 nan 8.230 nan 0.000 0.433 43 V N 0.003 119.917 119.914 0.001 0.000 2.963 43 V HA 0.040 4.161 4.120 0.002 0.000 0.306 43 V C 1.141 177.230 176.094 -0.008 0.000 1.077 43 V CA 0.377 62.675 62.300 -0.003 0.000 1.124 43 V CB 0.921 32.737 31.823 -0.012 0.000 0.987 43 V HN 0.411 nan 8.190 nan 0.000 0.487 44 G N 3.267 112.063 108.800 -0.007 0.000 3.574 44 G HA2 0.446 4.407 3.960 0.002 0.000 0.262 44 G HA3 0.446 4.407 3.960 0.002 0.000 0.262 44 G C -0.510 174.383 174.900 -0.012 0.000 1.231 44 G CA 0.049 45.144 45.100 -0.008 0.000 1.608 44 G HN 0.287 nan 8.290 nan 0.000 0.628 45 L N -0.259 120.955 121.223 -0.016 0.000 2.350 45 L HA 0.579 4.920 4.340 0.002 0.000 0.260 45 L C -2.378 174.480 176.870 -0.021 0.000 1.015 45 L CA -2.318 52.510 54.840 -0.020 0.000 0.821 45 L CB 2.640 44.684 42.059 -0.025 0.000 1.370 45 L HN -0.123 nan 8.230 nan 0.000 0.416 46 P HA 0.270 nan 4.420 nan 0.000 0.276 46 P C 0.364 177.648 177.300 -0.026 0.000 1.230 46 P CA -0.502 62.586 63.100 -0.020 0.000 0.776 46 P CB 0.736 32.426 31.700 -0.017 0.000 0.888 47 R N 2.404 122.891 120.500 -0.023 0.000 2.178 47 R HA -0.255 4.086 4.340 0.002 0.000 0.257 47 R C 1.934 178.216 176.300 -0.031 0.000 1.163 47 R CA 2.504 58.589 56.100 -0.025 0.000 0.981 47 R CB -0.618 29.675 30.300 -0.013 0.000 0.878 47 R HN 0.512 nan 8.270 nan 0.000 0.454 48 S N -0.774 114.911 115.700 -0.024 0.000 2.349 48 S HA -0.178 4.293 4.470 0.002 0.000 0.216 48 S C 2.097 176.676 174.600 -0.035 0.000 1.033 48 S CA 2.253 60.438 58.200 -0.025 0.000 1.021 48 S CB -0.674 62.516 63.200 -0.018 0.000 0.968 48 S HN 0.688 nan 8.310 nan 0.000 0.426 49 T N 0.488 115.022 114.554 -0.033 0.000 2.803 49 T HA -0.069 4.282 4.350 0.002 0.000 0.269 49 T C 1.764 176.432 174.700 -0.054 0.000 1.052 49 T CA 1.651 63.728 62.100 -0.038 0.000 1.136 49 T CB -0.864 67.986 68.868 -0.030 0.000 0.864 49 T HN 0.201 nan 8.240 nan 0.000 0.467 50 V N 1.783 121.659 119.914 -0.062 0.000 2.233 50 V HA -0.197 3.925 4.120 0.002 0.000 0.247 50 V C 2.895 178.911 176.094 -0.130 0.000 1.050 50 V CA 2.442 64.686 62.300 -0.093 0.000 1.010 50 V CB -1.159 30.609 31.823 -0.092 0.000 0.637 50 V HN 0.538 nan 8.190 nan 0.000 0.444 51 Q N 0.409 120.138 119.800 -0.118 0.000 2.118 51 Q HA -0.287 4.055 4.340 0.002 0.000 0.211 51 Q C 2.317 178.253 176.000 -0.107 0.000 0.998 51 Q CA 2.351 58.080 55.803 -0.125 0.000 0.872 51 Q CB -0.520 28.184 28.738 -0.057 0.000 0.925 51 Q HN 0.459 nan 8.270 nan 0.000 0.414 52 R N -0.284 120.172 120.500 -0.073 0.000 2.097 52 R HA -0.181 4.160 4.340 0.002 0.000 0.236 52 R C 2.337 178.594 176.300 -0.072 0.000 1.135 52 R CA 2.118 58.182 56.100 -0.058 0.000 0.934 52 R CB -0.627 29.646 30.300 -0.044 0.000 0.846 52 R HN 0.492 nan 8.270 nan 0.000 0.431 53 I N 0.910 121.431 120.570 -0.082 0.000 2.179 53 I HA -0.309 3.862 4.170 0.002 0.000 0.242 53 I C 2.406 178.457 176.117 -0.109 0.000 1.088 53 I CA 0.800 62.050 61.300 -0.082 0.000 1.357 53 I CB -0.334 37.620 38.000 -0.076 0.000 1.051 53 I HN 0.170 nan 8.210 nan 0.000 0.409 54 I N 1.265 121.731 120.570 -0.174 0.000 2.068 54 I HA -0.370 3.801 4.170 0.002 0.000 0.238 54 I C 2.302 178.331 176.117 -0.147 0.000 1.046 54 I CA 1.946 63.099 61.300 -0.246 0.000 1.306 54 I CB -1.703 35.977 38.000 -0.533 0.000 1.023 54 I HN 0.338 nan 8.210 nan 0.000 0.399 55 N N 1.187 119.819 118.700 -0.113 0.000 2.069 55 N HA -0.210 4.531 4.740 0.002 0.000 0.196 55 N C 1.859 177.333 175.510 -0.060 0.000 1.024 55 N CA 2.006 55.023 53.050 -0.055 0.000 0.869 55 N CB -0.597 37.867 38.487 -0.038 0.000 1.035 55 N HN 0.492 nan 8.380 nan 0.000 0.434 56 A N 0.739 123.523 122.820 -0.060 0.000 1.908 56 A HA -0.098 4.223 4.320 0.002 0.000 0.218 56 A C 2.362 179.914 177.584 -0.053 0.000 1.181 56 A CA 1.184 53.190 52.037 -0.051 0.000 0.627 56 A CB -0.766 18.209 19.000 -0.043 0.000 0.818 56 A HN 0.259 nan 8.150 nan 0.000 0.445 57 L N -1.084 120.106 121.223 -0.056 0.000 2.027 57 L HA -0.170 4.171 4.340 0.002 0.000 0.206 57 L C 2.639 179.474 176.870 -0.059 0.000 1.074 57 L CA 1.698 56.513 54.840 -0.043 0.000 0.745 57 L CB -0.594 41.441 42.059 -0.039 0.000 0.898 57 L HN 0.591 nan 8.230 nan 0.000 0.433 58 E N 0.681 120.840 120.200 -0.069 0.000 2.130 58 E HA -0.324 4.027 4.350 0.002 0.000 0.196 58 E C 1.979 178.419 176.600 -0.267 0.000 0.998 58 E CA 1.588 57.923 56.400 -0.109 0.000 0.806 58 E CB 0.063 29.745 29.700 -0.030 0.000 0.738 58 E HN 0.350 nan 8.360 nan 0.000 0.459 59 E N 0.271 120.353 120.200 -0.197 0.000 2.331 59 E HA -0.181 4.170 4.350 0.002 0.000 0.199 59 E C 1.085 177.531 176.600 -0.257 0.000 1.008 59 E CA 1.123 57.385 56.400 -0.230 0.000 0.843 59 E CB 0.159 29.795 29.700 -0.108 0.000 0.761 59 E HN 0.227 nan 8.360 nan 0.000 0.507 60 E N -1.037 119.066 120.200 -0.162 0.000 2.498 60 E HA 0.072 4.423 4.350 0.002 0.000 0.203 60 E C -0.211 176.513 176.600 0.207 0.000 1.013 60 E CA -0.173 56.249 56.400 0.036 0.000 0.927 60 E CB 0.129 29.860 29.700 0.052 0.000 1.012 60 E HN 0.301 nan 8.360 nan 0.000 0.482 61 F N -0.654 119.310 119.950 0.022 0.000 2.953 61 F HA -0.274 4.253 4.527 0.001 0.000 0.292 61 F C 1.142 176.955 175.800 0.023 0.000 0.747 61 F CA 0.266 58.280 58.000 0.024 0.000 1.222 61 F CB -2.239 36.771 39.000 0.018 0.000 1.457 61 F HN 0.085 nan 8.300 nan 0.000 0.383 62 L N -1.269 120.030 121.223 0.128 0.000 2.478 62 L HA 0.119 4.460 4.340 0.002 0.000 0.223 62 L C 0.703 177.616 176.870 0.072 0.000 1.140 62 L CA 0.370 55.262 54.840 0.087 0.000 0.842 62 L CB -0.133 41.956 42.059 0.051 0.000 0.953 62 L HN 0.065 nan 8.230 nan 0.000 0.452 63 V N -1.381 118.577 119.914 0.072 0.000 3.147 63 V HA 0.384 4.505 4.120 0.002 0.000 0.306 63 V C -0.772 175.390 176.094 0.113 0.000 1.209 63 V CA -0.938 61.419 62.300 0.095 0.000 1.023 63 V CB 2.943 34.821 31.823 0.090 0.000 1.059 63 V HN -0.020 nan 8.190 nan 0.000 0.435 64 E N 0.771 121.056 120.200 0.142 0.000 2.369 64 E HA 0.781 5.132 4.350 0.002 0.000 0.270 64 E C -0.998 175.645 176.600 0.071 0.000 0.909 64 E CA -0.877 55.584 56.400 0.101 0.000 0.775 64 E CB 2.604 32.347 29.700 0.073 0.000 1.270 64 E HN 0.878 nan 8.360 nan 0.000 0.445 65 A N 1.903 124.677 122.820 -0.077 0.000 2.276 65 A HA 0.323 4.644 4.320 0.002 0.000 0.316 65 A C -0.412 177.015 177.584 -0.262 0.000 1.229 65 A CA -0.487 51.311 52.037 -0.398 0.000 0.851 65 A CB 0.381 19.082 19.000 -0.498 0.000 1.165 65 A HN 0.441 nan 8.150 nan 0.000 0.513 66 L N 3.583 124.642 121.223 -0.273 0.000 2.650 66 L HA 0.450 4.792 4.340 0.002 0.000 0.239 66 L C 0.969 177.749 176.870 -0.149 0.000 1.412 66 L CA 1.553 56.304 54.840 -0.148 0.000 1.219 66 L CB -1.568 40.435 42.059 -0.093 0.000 1.534 66 L HN 1.468 nan 8.230 nan 0.000 0.430 67 G N 2.245 110.954 108.800 -0.151 0.000 2.782 67 G HA2 -0.248 3.713 3.960 0.002 0.000 0.228 67 G HA3 -0.248 3.713 3.960 0.002 0.000 0.228 67 G C -1.687 173.131 174.900 -0.138 0.000 1.372 67 G CA -0.357 44.674 45.100 -0.115 0.000 0.862 67 G HN 0.304 nan 8.290 nan 0.000 0.547 68 P HA 0.122 nan 4.420 nan 0.000 0.229 68 P C 1.841 179.096 177.300 -0.076 0.000 1.150 68 P CA 1.798 64.853 63.100 -0.075 0.000 0.765 68 P CB -0.155 31.518 31.700 -0.045 0.000 0.783 69 A N -0.052 122.716 122.820 -0.086 0.000 2.234 69 A HA 0.105 4.427 4.320 0.002 0.000 0.216 69 A C 1.939 179.472 177.584 -0.086 0.000 1.167 69 A CA 1.207 53.201 52.037 -0.072 0.000 0.698 69 A CB -1.691 17.268 19.000 -0.069 0.000 0.779 69 A HN 0.294 nan 8.150 nan 0.000 0.475 70 G N -2.077 106.640 108.800 -0.138 0.000 2.180 70 G HA2 -0.113 3.848 3.960 0.002 0.000 0.263 70 G HA3 -0.113 3.848 3.960 0.002 0.000 0.263 70 G C 0.703 175.500 174.900 -0.172 0.000 0.989 70 G CA 0.713 45.734 45.100 -0.132 0.000 0.692 70 G HN 1.486 nan 8.290 nan 0.000 0.526 71 G N -1.049 107.604 108.800 -0.245 0.000 2.448 71 G HA2 0.644 4.605 3.960 0.002 0.000 0.285 71 G HA3 0.644 4.605 3.960 0.002 0.000 0.285 71 G C -0.584 174.063 174.900 -0.421 0.000 1.176 71 G CA -0.737 44.270 45.100 -0.154 0.000 0.852 71 G HN 0.300 nan 8.290 nan 0.000 0.530 72 F N 0.083 120.037 119.950 0.007 0.000 2.588 72 F HA 0.737 5.265 4.527 0.003 0.000 0.314 72 F C 0.430 176.241 175.800 0.018 0.000 1.069 72 F CA -0.986 57.019 58.000 0.008 0.000 0.931 72 F CB 2.645 41.646 39.000 0.002 0.000 1.260 72 F HN 0.588 nan 8.300 nan 0.000 0.465 73 R N 1.917 122.535 120.500 0.197 0.000 2.766 73 R HA 0.548 4.890 4.340 0.002 0.000 0.270 73 R C -1.848 174.515 176.300 0.105 0.000 1.035 73 R CA -0.673 55.500 56.100 0.121 0.000 0.911 73 R CB 0.998 31.342 30.300 0.074 0.000 1.243 73 R HN 0.751 nan 8.270 nan 0.000 0.460 74 L N 0.446 121.710 121.223 0.068 0.000 2.473 74 L HA 0.375 4.716 4.340 0.002 0.000 0.265 74 L C 1.138 178.047 176.870 0.066 0.000 1.243 74 L CA 0.475 55.350 54.840 0.057 0.000 0.822 74 L CB 0.227 42.304 42.059 0.029 0.000 1.101 74 L HN 0.897 nan 8.230 nan 0.000 0.507 75 G N -0.443 108.401 108.800 0.075 0.000 3.042 75 G HA2 0.510 4.471 3.960 0.002 0.000 0.278 75 G HA3 0.510 4.471 3.960 0.002 0.000 0.278 75 G C -2.395 172.561 174.900 0.092 0.000 1.371 75 G CA -0.777 44.384 45.100 0.103 0.000 1.009 75 G HN 0.354 nan 8.290 nan 0.000 0.523 76 P HA -0.083 nan 4.420 nan 0.000 0.213 76 P C 2.308 179.631 177.300 0.038 0.000 1.170 76 P CA 2.386 65.518 63.100 0.054 0.000 0.898 76 P CB 0.019 31.731 31.700 0.019 0.000 0.787 77 A N -0.673 122.190 122.820 0.072 0.000 1.954 77 A HA -0.276 4.046 4.320 0.002 0.000 0.222 77 A C 2.097 179.703 177.584 0.036 0.000 1.199 77 A CA 1.942 54.011 52.037 0.053 0.000 0.657 77 A CB -1.800 17.266 19.000 0.110 0.000 0.823 77 A HN 0.074 nan 8.150 nan 0.000 0.463 78 L N -0.432 120.816 121.223 0.043 0.000 1.997 78 L HA -0.241 4.100 4.340 0.002 0.000 0.227 78 L C 2.773 179.650 176.870 0.012 0.000 1.087 78 L CA 2.362 57.217 54.840 0.025 0.000 0.797 78 L CB -1.593 40.478 42.059 0.020 0.000 0.902 78 L HN 0.445 nan 8.230 nan 0.000 0.441 79 G N -1.250 107.554 108.800 0.007 0.000 2.599 79 G HA2 -0.341 3.620 3.960 0.002 0.000 0.219 79 G HA3 -0.341 3.620 3.960 0.002 0.000 0.219 79 G C 1.260 176.161 174.900 0.003 0.000 1.193 79 G CA 1.020 46.120 45.100 0.000 0.000 0.778 79 G HN 0.530 nan 8.290 nan 0.000 0.589 80 Q N 0.360 120.160 119.800 0.001 0.000 2.291 80 Q HA 0.083 4.425 4.340 0.002 0.000 0.206 80 Q C 2.652 178.657 176.000 0.009 0.000 0.976 80 Q CA 0.535 56.338 55.803 0.000 0.000 0.875 80 Q CB -0.524 28.208 28.738 -0.010 0.000 0.927 80 Q HN 0.556 nan 8.270 nan 0.000 0.450 81 L N -0.451 120.780 121.223 0.014 0.000 2.044 81 L HA -0.089 4.252 4.340 0.002 0.000 0.205 81 L C 2.176 179.061 176.870 0.025 0.000 1.075 81 L CA 0.716 55.568 54.840 0.020 0.000 0.747 81 L CB -0.241 41.831 42.059 0.021 0.000 0.903 81 L HN 0.171 nan 8.230 nan 0.000 0.435 82 I N -0.375 120.206 120.570 0.020 0.000 2.585 82 I HA -0.142 4.029 4.170 0.002 0.000 0.254 82 I C 2.147 178.280 176.117 0.028 0.000 1.129 82 I CA 0.763 62.077 61.300 0.023 0.000 1.455 82 I CB -1.063 36.942 38.000 0.009 0.000 1.111 82 I HN 0.273 nan 8.210 nan 0.000 0.433 83 N N 1.462 120.174 118.700 0.020 0.000 2.055 83 N HA -0.265 4.477 4.740 0.002 0.000 0.200 83 N C 1.715 177.243 175.510 0.030 0.000 1.037 83 N CA 1.717 54.780 53.050 0.021 0.000 0.881 83 N CB -0.644 37.851 38.487 0.014 0.000 1.075 83 N HN 0.439 nan 8.380 nan 0.000 0.470 84 Q N 0.480 120.299 119.800 0.031 0.000 2.029 84 Q HA -0.182 4.160 4.340 0.002 0.000 0.209 84 Q C 2.166 178.198 176.000 0.054 0.000 0.999 84 Q CA 1.870 57.695 55.803 0.037 0.000 0.857 84 Q CB -0.512 28.246 28.738 0.034 0.000 0.926 84 Q HN 0.463 nan 8.270 nan 0.000 0.415 85 A N 1.435 124.298 122.820 0.071 0.000 1.870 85 A HA -0.335 3.986 4.320 0.002 0.000 0.219 85 A C 2.121 179.754 177.584 0.082 0.000 1.224 85 A CA 2.213 54.318 52.037 0.114 0.000 0.650 85 A CB -0.977 18.110 19.000 0.144 0.000 0.836 85 A HN 0.447 nan 8.150 nan 0.000 0.454 86 Q N -1.360 118.473 119.800 0.055 0.000 2.045 86 Q HA -0.211 4.131 4.340 0.002 0.000 0.206 86 Q C 2.391 178.411 176.000 0.033 0.000 0.991 86 Q CA 2.582 58.412 55.803 0.045 0.000 0.851 86 Q CB -0.552 28.216 28.738 0.051 0.000 0.911 86 Q HN 0.917 nan 8.270 nan 0.000 0.418 87 T N -1.163 113.413 114.554 0.035 0.000 2.977 87 T HA -0.157 4.194 4.350 0.002 0.000 0.271 87 T C 1.047 175.763 174.700 0.027 0.000 1.105 87 T CA 1.474 63.592 62.100 0.029 0.000 1.116 87 T CB -0.082 68.803 68.868 0.029 0.000 0.878 87 T HN 0.143 nan 8.240 nan 0.000 0.509 88 D N 1.654 122.077 120.400 0.038 0.000 2.149 88 D HA 0.060 4.701 4.640 0.002 0.000 0.206 88 D C 2.176 178.493 176.300 0.028 0.000 0.967 88 D CA 1.326 55.354 54.000 0.046 0.000 0.848 88 D CB -0.297 40.549 40.800 0.077 0.000 0.998 88 D HN 0.610 nan 8.370 nan 0.000 0.474 89 I N 0.329 120.900 120.570 0.003 0.000 2.118 89 I HA -0.264 3.907 4.170 0.002 0.000 0.241 89 I C 2.500 178.551 176.117 -0.111 0.000 1.070 89 I CA 1.324 62.577 61.300 -0.078 0.000 1.327 89 I CB -1.148 36.737 38.000 -0.191 0.000 1.034 89 I HN -0.104 nan 8.210 nan 0.000 0.405 90 L N 0.555 121.716 121.223 -0.103 0.000 1.990 90 L HA -0.240 4.102 4.340 0.002 0.000 0.213 90 L C 2.734 179.589 176.870 -0.025 0.000 1.072 90 L CA 2.013 56.805 54.840 -0.081 0.000 0.755 90 L CB -0.918 41.122 42.059 -0.032 0.000 0.889 90 L HN 0.314 nan 8.230 nan 0.000 0.432 91 S N -0.240 115.461 115.700 0.001 0.000 2.419 91 S HA -0.171 4.300 4.470 0.002 0.000 0.235 91 S C 1.822 176.446 174.600 0.041 0.000 1.019 91 S CA 1.307 59.520 58.200 0.022 0.000 0.982 91 S CB -0.269 62.946 63.200 0.026 0.000 0.789 91 S HN 0.381 nan 8.310 nan 0.000 0.490 92 L N 0.759 122.009 121.223 0.044 0.000 2.249 92 L HA 0.101 4.442 4.340 0.002 0.000 0.207 92 L C 1.838 178.806 176.870 0.164 0.000 1.090 92 L CA 0.730 55.627 54.840 0.096 0.000 0.802 92 L CB -0.028 42.078 42.059 0.077 0.000 0.947 92 L HN 0.106 nan 8.230 nan 0.000 0.453 93 V N -0.006 119.948 119.914 0.067 0.000 2.649 93 V HA -0.187 3.934 4.120 0.002 0.000 0.248 93 V C 2.436 178.616 176.094 0.142 0.000 1.054 93 V CA 1.414 63.762 62.300 0.081 0.000 1.073 93 V CB -0.264 31.505 31.823 -0.090 0.000 0.699 93 V HN 0.398 nan 8.190 nan 0.000 0.463 94 K N 0.433 120.878 120.400 0.075 0.000 2.052 94 K HA -0.245 4.076 4.320 0.002 0.000 0.215 94 K C -0.239 176.397 176.600 0.060 0.000 1.053 94 K CA 2.514 58.833 56.287 0.054 0.000 0.934 94 K CB -1.159 31.360 32.500 0.031 0.000 0.717 94 K HN 0.406 nan 8.250 nan 0.000 0.450 95 P HA -0.161 nan 4.420 nan 0.000 0.214 95 P C 0.705 177.978 177.300 -0.044 0.000 1.163 95 P CA 1.429 64.507 63.100 -0.036 0.000 0.883 95 P CB -0.117 31.510 31.700 -0.122 0.000 0.788 96 Y N -0.797 119.500 120.300 -0.006 0.000 2.298 96 Y HA -0.195 4.357 4.550 0.002 0.000 0.287 96 Y C 2.303 178.204 175.900 0.001 0.000 1.164 96 Y CA 0.883 58.982 58.100 -0.003 0.000 1.229 96 Y CB -1.199 37.258 38.460 -0.005 0.000 0.977 96 Y HN -0.089 nan 8.280 nan 0.000 0.538 97 L N -0.666 120.641 121.223 0.139 0.000 1.993 97 L HA -0.194 4.147 4.340 0.002 0.000 0.206 97 L C 2.538 179.438 176.870 0.049 0.000 1.074 97 L CA 1.271 56.161 54.840 0.084 0.000 0.746 97 L CB -0.620 41.478 42.059 0.065 0.000 0.896 97 L HN 0.090 nan 8.230 nan 0.000 0.435 98 R N -0.099 120.415 120.500 0.024 0.000 2.112 98 R HA -0.238 4.104 4.340 0.002 0.000 0.242 98 R C 2.547 178.846 176.300 -0.001 0.000 1.137 98 R CA 1.935 58.036 56.100 0.003 0.000 0.944 98 R CB -0.879 29.414 30.300 -0.012 0.000 0.857 98 R HN 0.351 nan 8.270 nan 0.000 0.435 99 S N 1.061 116.752 115.700 -0.015 0.000 2.389 99 S HA -0.229 4.242 4.470 0.002 0.000 0.229 99 S C 1.967 176.572 174.600 0.008 0.000 1.048 99 S CA 1.846 60.034 58.200 -0.020 0.000 1.117 99 S CB -0.430 62.741 63.200 -0.048 0.000 1.020 99 S HN 0.303 nan 8.310 nan 0.000 0.430 100 L N 2.221 123.464 121.223 0.034 0.000 1.990 100 L HA -0.039 4.303 4.340 0.002 0.000 0.213 100 L C 2.625 179.514 176.870 0.031 0.000 1.072 100 L CA 2.595 57.461 54.840 0.042 0.000 0.755 100 L CB -1.513 40.585 42.059 0.065 0.000 0.889 100 L HN 0.419 nan 8.230 nan 0.000 0.432 101 A N -0.939 121.899 122.820 0.030 0.000 1.948 101 A HA -0.278 4.044 4.320 0.002 0.000 0.220 101 A C 2.155 179.746 177.584 0.010 0.000 1.177 101 A CA 2.229 54.279 52.037 0.022 0.000 0.636 101 A CB -0.689 18.320 19.000 0.014 0.000 0.815 101 A HN 0.709 nan 8.150 nan 0.000 0.449 102 E N -1.256 118.946 120.200 0.004 0.000 2.385 102 E HA -0.055 4.296 4.350 0.002 0.000 0.194 102 E C 1.899 178.498 176.600 -0.001 0.000 1.013 102 E CA 0.593 56.992 56.400 -0.002 0.000 0.866 102 E CB 0.033 29.728 29.700 -0.009 0.000 0.832 102 E HN 0.846 nan 8.360 nan 0.000 0.500 103 E N 0.869 121.071 120.200 0.003 0.000 2.107 103 E HA -0.113 4.238 4.350 0.002 0.000 0.191 103 E C 1.641 178.243 176.600 0.003 0.000 0.982 103 E CA 0.720 57.122 56.400 0.003 0.000 0.809 103 E CB 0.245 29.949 29.700 0.007 0.000 0.756 103 E HN 0.217 nan 8.360 nan 0.000 0.459 104 L N 0.021 121.249 121.223 0.008 0.000 2.638 104 L HA 0.122 4.463 4.340 0.002 0.000 0.232 104 L C 0.283 177.159 176.870 0.010 0.000 1.099 104 L CA 0.056 54.901 54.840 0.009 0.000 0.883 104 L CB 0.369 42.438 42.059 0.017 0.000 1.136 104 L HN 0.094 nan 8.230 nan 0.000 0.492 105 D N 1.772 122.177 120.400 0.009 0.000 2.689 105 D HA -0.187 4.454 4.640 0.002 0.000 0.237 105 D C -0.246 176.062 176.300 0.012 0.000 1.148 105 D CA 0.776 54.779 54.000 0.006 0.000 0.656 105 D CB -0.264 40.537 40.800 0.002 0.000 1.050 105 D HN 0.308 nan 8.370 nan 0.000 0.426 106 E N -0.628 119.584 120.200 0.021 0.000 2.383 106 E HA 0.411 4.762 4.350 0.002 0.000 0.275 106 E C -0.297 176.323 176.600 0.033 0.000 0.918 106 E CA -0.819 55.602 56.400 0.035 0.000 0.764 106 E CB 1.481 31.217 29.700 0.061 0.000 1.252 106 E HN 0.036 nan 8.360 nan 0.000 0.449 107 S N 0.554 116.272 115.700 0.030 0.000 2.562 107 S HA 0.272 4.743 4.470 0.002 0.000 0.281 107 S C 0.108 174.765 174.600 0.094 0.000 1.333 107 S CA -0.541 57.665 58.200 0.011 0.000 1.052 107 S CB 0.677 63.835 63.200 -0.070 0.000 0.884 107 S HN 0.387 nan 8.310 nan 0.000 0.506 108 V N 1.607 121.578 119.914 0.095 0.000 2.789 108 V HA 0.915 5.036 4.120 0.002 0.000 0.311 108 V C -0.492 175.720 176.094 0.196 0.000 1.073 108 V CA -0.591 61.797 62.300 0.147 0.000 0.921 108 V CB 2.072 33.955 31.823 0.101 0.000 1.009 108 V HN 0.932 nan 8.190 nan 0.000 0.426 109 S N 5.872 121.705 115.700 0.221 0.000 2.542 109 S HA 0.829 5.301 4.470 0.002 0.000 0.293 109 S C -1.065 173.604 174.600 0.115 0.000 1.089 109 S CA -0.750 57.577 58.200 0.212 0.000 0.961 109 S CB 1.662 65.000 63.200 0.230 0.000 1.062 109 S HN 1.636 nan 8.310 nan 0.000 0.483 110 L N 2.782 124.064 121.223 0.097 0.000 2.305 110 L HA 0.906 5.247 4.340 0.002 0.000 0.284 110 L C -0.334 176.600 176.870 0.106 0.000 1.013 110 L CA -0.135 54.753 54.840 0.081 0.000 0.819 110 L CB 0.964 43.044 42.059 0.034 0.000 1.227 110 L HN 1.122 nan 8.230 nan 0.000 0.417 111 A N 3.186 126.088 122.820 0.138 0.000 2.479 111 A HA 0.931 5.252 4.320 0.002 0.000 0.296 111 A C -0.858 176.856 177.584 0.217 0.000 1.121 111 A CA -0.049 52.077 52.037 0.148 0.000 0.743 111 A CB 1.768 20.795 19.000 0.046 0.000 1.323 111 A HN 0.857 nan 8.150 nan 0.000 0.415 112 S N -0.203 115.609 115.700 0.187 0.000 2.634 112 S HA 0.729 5.200 4.470 0.002 0.000 0.296 112 S C -1.017 173.609 174.600 0.043 0.000 1.104 112 S CA -0.603 57.640 58.200 0.073 0.000 0.920 112 S CB 1.287 64.496 63.200 0.014 0.000 1.111 112 S HN 1.377 nan 8.310 nan 0.000 0.493 113 L N 1.630 122.842 121.223 -0.019 0.000 2.326 113 L HA 0.752 5.093 4.340 0.002 0.000 0.278 113 L C -0.002 176.848 176.870 -0.032 0.000 1.092 113 L CA -0.084 54.743 54.840 -0.021 0.000 0.810 113 L CB 1.044 43.080 42.059 -0.039 0.000 1.153 113 L HN 1.014 nan 8.230 nan 0.000 0.439 114 A N 4.072 126.879 122.820 -0.021 0.000 3.159 114 A HA 0.666 4.987 4.320 0.002 0.000 0.330 114 A C 0.602 178.161 177.584 -0.043 0.000 1.032 114 A CA 0.211 52.222 52.037 -0.043 0.000 0.841 114 A CB -0.405 18.573 19.000 -0.036 0.000 1.093 114 A HN 1.425 nan 8.150 nan 0.000 0.478 115 G N 1.818 110.585 108.800 -0.055 0.000 2.652 115 G HA2 -0.336 3.625 3.960 0.002 0.000 0.278 115 G HA3 -0.336 3.625 3.960 0.002 0.000 0.278 115 G C 0.757 175.633 174.900 -0.040 0.000 1.263 115 G CA 0.727 45.794 45.100 -0.054 0.000 0.966 115 G HN 0.990 nan 8.290 nan 0.000 0.544 116 D N 1.463 121.846 120.400 -0.028 0.000 2.360 116 D HA 0.136 4.778 4.640 0.002 0.000 0.210 116 D C 0.711 176.992 176.300 -0.032 0.000 1.047 116 D CA 0.695 54.679 54.000 -0.027 0.000 0.854 116 D CB 0.306 41.096 40.800 -0.016 0.000 0.936 116 D HN 0.599 nan 8.370 nan 0.000 0.514 117 K N 1.140 121.526 120.400 -0.023 0.000 2.259 117 K HA 0.493 4.815 4.320 0.002 0.000 0.252 117 K C 0.259 176.853 176.600 -0.011 0.000 0.936 117 K CA -0.911 55.362 56.287 -0.024 0.000 0.810 117 K CB 2.861 35.361 32.500 -0.000 0.000 1.143 117 K HN 0.064 nan 8.250 nan 0.000 0.427 118 I N -1.093 119.459 120.570 -0.031 0.000 2.834 118 I HA 0.425 4.596 4.170 0.002 0.000 0.305 118 I C -0.943 175.209 176.117 0.058 0.000 1.008 118 I CA -0.650 60.650 61.300 -0.002 0.000 1.273 118 I CB 0.680 38.650 38.000 -0.050 0.000 1.432 118 I HN 0.606 nan 8.210 nan 0.000 0.557 119 Y N 3.676 123.952 120.300 -0.039 0.000 2.346 119 Y HA 0.541 5.092 4.550 0.002 0.000 0.332 119 Y C -1.052 174.851 175.900 0.004 0.000 0.985 119 Y CA -0.922 57.166 58.100 -0.019 0.000 1.112 119 Y CB 1.665 40.121 38.460 -0.007 0.000 1.170 119 Y HN 0.455 nan 8.280 nan 0.000 0.447 120 V N 8.696 128.324 119.914 -0.477 0.000 2.397 120 V HA 0.008 4.129 4.120 0.002 0.000 0.262 120 V C 0.902 176.855 176.094 -0.235 0.000 1.047 120 V CA 0.431 62.571 62.300 -0.267 0.000 1.003 120 V CB 0.378 32.069 31.823 -0.221 0.000 1.037 120 V HN 0.944 nan 8.190 nan 0.000 0.480 121 L N 2.620 123.880 121.223 0.062 0.000 2.209 121 L HA 0.254 4.595 4.340 0.002 0.000 0.207 121 L C 0.742 177.668 176.870 0.092 0.000 1.094 121 L CA 0.962 55.904 54.840 0.169 0.000 0.790 121 L CB 0.060 42.251 42.059 0.221 0.000 0.932 121 L HN 0.621 nan 8.230 nan 0.000 0.447 122 D N -1.304 119.140 120.400 0.073 0.000 2.639 122 D HA 0.419 5.060 4.640 0.002 0.000 0.271 122 D C -1.366 174.995 176.300 0.102 0.000 1.254 122 D CA -0.577 53.465 54.000 0.069 0.000 0.810 122 D CB 1.962 42.791 40.800 0.048 0.000 1.351 122 D HN -0.163 nan 8.370 nan 0.000 0.427 123 R N 1.597 122.146 120.500 0.083 0.000 2.644 123 R HA 0.435 4.776 4.340 0.002 0.000 0.257 123 R C -2.152 174.150 176.300 0.002 0.000 1.082 123 R CA -0.505 55.650 56.100 0.091 0.000 0.927 123 R CB 0.465 30.867 30.300 0.170 0.000 1.258 123 R HN 0.369 nan 8.270 nan 0.000 0.459 124 I N 3.114 123.675 120.570 -0.016 0.000 2.436 124 I HA 0.356 4.527 4.170 0.002 0.000 0.289 124 I C -0.143 175.913 176.117 -0.102 0.000 1.010 124 I CA -0.743 60.529 61.300 -0.047 0.000 1.098 124 I CB 2.103 40.095 38.000 -0.013 0.000 1.266 124 I HN 0.312 nan 8.210 nan 0.000 0.434 125 V N 4.970 124.806 119.914 -0.130 0.000 2.509 125 V HA 0.417 4.538 4.120 0.002 0.000 0.284 125 V C 0.364 176.403 176.094 -0.091 0.000 1.047 125 V CA -0.751 61.451 62.300 -0.163 0.000 0.952 125 V CB 1.653 33.364 31.823 -0.187 0.000 0.988 125 V HN 0.898 nan 8.190 nan 0.000 0.469 126 S N 3.533 119.188 115.700 -0.076 0.000 2.572 126 S HA 0.139 4.610 4.470 0.002 0.000 0.279 126 S C 0.827 175.404 174.600 -0.039 0.000 1.341 126 S CA -0.473 57.702 58.200 -0.041 0.000 1.043 126 S CB 0.750 63.936 63.200 -0.022 0.000 0.887 126 S HN 0.724 nan 8.310 nan 0.000 0.516 127 E N 1.618 121.802 120.200 -0.027 0.000 2.268 127 E HA -0.067 4.284 4.350 0.002 0.000 0.195 127 E C 0.578 177.166 176.600 -0.020 0.000 0.995 127 E CA 0.477 56.863 56.400 -0.023 0.000 0.836 127 E CB -0.127 29.563 29.700 -0.018 0.000 0.763 127 E HN 0.636 nan 8.360 nan 0.000 0.491 128 R N 1.050 121.540 120.500 -0.016 0.000 2.873 128 R HA -0.026 4.315 4.340 0.002 0.000 0.267 128 R C 1.454 177.747 176.300 -0.011 0.000 1.009 128 R CA 0.192 56.286 56.100 -0.010 0.000 1.152 128 R CB 0.332 30.629 30.300 -0.004 0.000 1.047 128 R HN 0.114 nan 8.270 nan 0.000 0.470 129 E N 0.413 120.608 120.200 -0.007 0.000 2.028 129 E HA -0.131 4.221 4.350 0.002 0.000 0.190 129 E C 0.189 176.786 176.600 -0.006 0.000 0.984 129 E CA 0.805 57.201 56.400 -0.007 0.000 0.800 129 E CB 0.044 29.742 29.700 -0.004 0.000 0.758 129 E HN 0.150 nan 8.360 nan 0.000 0.448 130 L N 2.360 123.582 121.223 -0.002 0.000 2.334 130 L HA 0.170 4.512 4.340 0.002 0.000 0.286 130 L C -0.212 176.659 176.870 0.002 0.000 1.108 130 L CA 0.211 55.051 54.840 0.001 0.000 0.875 130 L CB -0.182 41.880 42.059 0.006 0.000 1.246 130 L HN -0.026 nan 8.230 nan 0.000 0.439 131 R N 3.393 123.890 120.500 -0.005 0.000 2.892 131 R HA 0.870 5.211 4.340 0.002 0.000 0.265 131 R C -1.569 174.727 176.300 -0.007 0.000 1.025 131 R CA -1.057 55.037 56.100 -0.011 0.000 0.982 131 R CB 1.425 31.707 30.300 -0.029 0.000 1.185 131 R HN 0.192 nan 8.270 nan 0.000 0.484 132 V N 1.610 121.519 119.914 -0.009 0.000 2.417 132 V HA 0.461 4.582 4.120 0.002 0.000 0.291 132 V C -0.569 175.471 176.094 -0.089 0.000 1.024 132 V CA -0.796 61.511 62.300 0.012 0.000 0.861 132 V CB 1.543 33.423 31.823 0.096 0.000 0.985 132 V HN 0.547 nan 8.190 nan 0.000 0.436 133 V N 6.224 126.095 119.914 -0.072 0.000 2.531 133 V HA 0.689 4.810 4.120 0.002 0.000 0.301 133 V C -0.646 175.404 176.094 -0.073 0.000 1.034 133 V CA -0.496 61.687 62.300 -0.195 0.000 0.865 133 V CB 1.414 33.171 31.823 -0.110 0.000 0.995 133 V HN 0.830 nan 8.190 nan 0.000 0.424 134 F N 4.041 123.988 119.950 -0.004 0.000 2.626 134 F HA 0.992 5.520 4.527 0.002 0.000 0.311 134 F C -3.000 172.791 175.800 -0.015 0.000 1.088 134 F CA -2.778 55.218 58.000 -0.007 0.000 0.949 134 F CB 1.399 40.401 39.000 0.004 0.000 1.322 134 F HN 0.274 nan 8.300 nan 0.000 0.461 135 P HA 0.464 nan 4.420 nan 0.000 0.290 135 P C -0.360 177.021 177.300 0.134 0.000 1.275 135 P CA -0.514 62.654 63.100 0.114 0.000 0.841 135 P CB 1.461 33.201 31.700 0.066 0.000 1.042 136 I N 0.854 121.467 120.570 0.072 0.000 2.948 136 I HA 0.127 4.299 4.170 0.002 0.000 0.290 136 I C 1.612 177.688 176.117 -0.069 0.000 1.226 136 I CA 1.144 62.453 61.300 0.016 0.000 1.413 136 I CB -0.506 37.509 38.000 0.025 0.000 1.352 136 I HN 0.796 nan 8.210 nan 0.000 0.597 137 G N 5.041 113.677 108.800 -0.272 0.000 2.157 137 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 137 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 137 G C 0.050 174.719 174.900 -0.385 0.000 0.979 137 G CA -0.161 44.696 45.100 -0.404 0.000 0.650 137 G HN 0.585 nan 8.290 nan 0.000 0.529 138 I N 0.494 120.869 120.570 -0.324 0.000 2.612 138 I HA 0.421 4.592 4.170 0.002 0.000 0.295 138 I C 0.343 176.341 176.117 -0.199 0.000 1.011 138 I CA -0.766 60.432 61.300 -0.169 0.000 1.326 138 I CB 0.686 38.639 38.000 -0.080 0.000 1.427 138 I HN 0.234 nan 8.210 nan 0.000 0.537 139 N N 4.467 123.126 118.700 -0.068 0.000 2.477 139 N HA 0.698 5.439 4.740 0.002 0.000 0.284 139 N C -1.459 174.009 175.510 -0.069 0.000 1.182 139 N CA -0.482 52.548 53.050 -0.033 0.000 0.949 139 N CB 2.286 40.797 38.487 0.040 0.000 1.204 139 N HN 0.337 nan 8.380 nan 0.000 0.526 140 V N 0.987 120.842 119.914 -0.098 0.000 2.871 140 V HA 0.317 4.438 4.120 0.002 0.000 0.283 140 V C -2.855 173.132 176.094 -0.177 0.000 1.422 140 V CA -1.566 60.632 62.300 -0.171 0.000 0.943 140 V CB 1.865 33.478 31.823 -0.350 0.000 1.125 140 V HN 0.467 nan 8.190 nan 0.000 0.440 141 P HA 0.127 nan 4.420 nan 0.000 0.259 141 P C 0.757 177.975 177.300 -0.136 0.000 1.163 141 P CA 1.144 64.180 63.100 -0.107 0.000 0.760 141 P CB 0.911 32.562 31.700 -0.082 0.000 0.762 142 A N 4.918 127.679 122.820 -0.098 0.000 2.019 142 A HA -0.128 4.193 4.320 0.002 0.000 0.219 142 A C 2.054 179.582 177.584 -0.094 0.000 1.164 142 A CA 1.791 53.769 52.037 -0.097 0.000 0.644 142 A CB -1.214 17.744 19.000 -0.070 0.000 0.805 142 A HN 0.538 nan 8.150 nan 0.000 0.449 143 A N -0.939 121.833 122.820 -0.079 0.000 2.172 143 A HA 0.333 4.654 4.320 0.002 0.000 0.216 143 A C 1.974 179.516 177.584 -0.070 0.000 1.154 143 A CA 1.560 53.558 52.037 -0.064 0.000 0.701 143 A CB -0.436 18.536 19.000 -0.047 0.000 0.789 143 A HN 1.034 nan 8.150 nan 0.000 0.465 144 A N -1.695 121.065 122.820 -0.100 0.000 2.382 144 A HA 0.416 4.737 4.320 0.002 0.000 0.228 144 A C 0.847 178.358 177.584 -0.122 0.000 1.217 144 A CA 0.577 52.557 52.037 -0.094 0.000 0.923 144 A CB 0.223 19.169 19.000 -0.090 0.000 0.979 144 A HN 0.265 nan 8.150 nan 0.000 0.515 145 T N -0.846 113.614 114.554 -0.156 0.000 2.918 145 T HA 0.542 4.893 4.350 0.002 0.000 0.286 145 T C 1.424 176.056 174.700 -0.113 0.000 1.026 145 T CA 0.048 62.053 62.100 -0.157 0.000 1.031 145 T CB 1.772 70.511 68.868 -0.215 0.000 1.046 145 T HN 0.272 nan 8.240 nan 0.000 0.479 146 A N 1.602 124.357 122.820 -0.108 0.000 1.877 146 A HA 0.095 4.416 4.320 0.002 0.000 0.216 146 A C 2.468 180.018 177.584 -0.055 0.000 1.186 146 A CA 1.872 53.858 52.037 -0.084 0.000 0.620 146 A CB -1.199 17.745 19.000 -0.093 0.000 0.822 146 A HN 0.945 nan 8.150 nan 0.000 0.443 147 A N -0.402 122.384 122.820 -0.057 0.000 1.865 147 A HA 0.048 4.369 4.320 0.002 0.000 0.217 147 A C 2.481 180.035 177.584 -0.050 0.000 1.191 147 A CA 2.171 54.185 52.037 -0.038 0.000 0.623 147 A CB -1.565 17.409 19.000 -0.045 0.000 0.826 147 A HN 0.820 nan 8.150 nan 0.000 0.444 148 G N -0.446 108.308 108.800 -0.077 0.000 2.440 148 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 148 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 148 G C 1.687 176.546 174.900 -0.068 0.000 1.154 148 G CA 1.239 46.293 45.100 -0.077 0.000 0.767 148 G HN 0.606 nan 8.290 nan 0.000 0.552 149 K N -0.275 120.085 120.400 -0.066 0.000 2.026 149 K HA 0.033 4.354 4.320 0.002 0.000 0.208 149 K C 2.511 179.076 176.600 -0.058 0.000 1.048 149 K CA 0.899 57.152 56.287 -0.058 0.000 0.929 149 K CB -0.502 31.967 32.500 -0.051 0.000 0.713 149 K HN 0.160 nan 8.250 nan 0.000 0.439 150 V N 1.881 121.766 119.914 -0.049 0.000 2.332 150 V HA -0.241 3.880 4.120 0.002 0.000 0.248 150 V C 2.070 178.113 176.094 -0.085 0.000 1.055 150 V CA 1.635 63.905 62.300 -0.049 0.000 1.038 150 V CB -0.222 31.590 31.823 -0.018 0.000 0.651 150 V HN 0.278 nan 8.190 nan 0.000 0.450 151 L N -1.526 119.649 121.223 -0.080 0.000 2.044 151 L HA -0.124 4.217 4.340 0.002 0.000 0.205 151 L C 2.391 179.177 176.870 -0.140 0.000 1.075 151 L CA 0.853 55.625 54.840 -0.113 0.000 0.747 151 L CB -0.630 41.388 42.059 -0.067 0.000 0.903 151 L HN 0.279 nan 8.230 nan 0.000 0.435 152 L N 0.317 121.480 121.223 -0.100 0.000 2.081 152 L HA -0.219 4.123 4.340 0.002 0.000 0.212 152 L C 2.789 179.597 176.870 -0.104 0.000 1.080 152 L CA 2.048 56.834 54.840 -0.091 0.000 0.754 152 L CB -1.372 40.646 42.059 -0.069 0.000 0.893 152 L HN 0.206 nan 8.230 nan 0.000 0.433 153 A N -0.744 122.011 122.820 -0.108 0.000 1.865 153 A HA -0.184 4.137 4.320 0.002 0.000 0.217 153 A C 2.409 179.903 177.584 -0.151 0.000 1.191 153 A CA 1.944 53.917 52.037 -0.106 0.000 0.623 153 A CB -0.948 17.997 19.000 -0.090 0.000 0.826 153 A HN 0.407 nan 8.150 nan 0.000 0.444 154 A N -1.345 121.327 122.820 -0.247 0.000 2.121 154 A HA 0.222 4.544 4.320 0.002 0.000 0.218 154 A C 0.900 178.292 177.584 -0.320 0.000 1.154 154 A CA 0.391 52.188 52.037 -0.399 0.000 0.679 154 A CB -0.559 17.932 19.000 -0.848 0.000 0.795 154 A HN 0.402 nan 8.150 nan 0.000 0.458 155 L N 0.684 121.783 121.223 -0.207 0.000 2.490 155 L HA 0.204 4.545 4.340 0.002 0.000 0.274 155 L C -2.164 174.663 176.870 -0.072 0.000 1.201 155 L CA -1.656 53.116 54.840 -0.113 0.000 0.869 155 L CB 0.026 42.035 42.059 -0.084 0.000 1.123 155 L HN 0.025 nan 8.230 nan 0.000 0.484 156 P HA 0.026 nan 4.420 nan 0.000 0.265 156 P C -0.037 177.250 177.300 -0.023 0.000 1.193 156 P CA 0.086 63.175 63.100 -0.018 0.000 0.765 156 P CB 0.471 32.171 31.700 -0.000 0.000 0.823 157 D N 1.111 121.499 120.400 -0.020 0.000 2.265 157 D HA -0.170 4.471 4.640 0.002 0.000 0.208 157 D C 1.599 177.891 176.300 -0.013 0.000 0.977 157 D CA 1.145 55.134 54.000 -0.019 0.000 0.871 157 D CB 0.099 40.890 40.800 -0.016 0.000 0.925 157 D HN 0.544 nan 8.370 nan 0.000 0.485 158 E N -0.549 119.646 120.200 -0.008 0.000 2.015 158 E HA -0.128 4.223 4.350 0.002 0.000 0.191 158 E C 1.929 178.526 176.600 -0.005 0.000 0.991 158 E CA 1.376 57.774 56.400 -0.004 0.000 0.802 158 E CB 0.115 29.816 29.700 0.001 0.000 0.759 158 E HN 0.262 nan 8.360 nan 0.000 0.447 159 T N 2.052 116.600 114.554 -0.009 0.000 2.788 159 T HA -0.174 4.177 4.350 0.002 0.000 0.268 159 T C 1.852 176.538 174.700 -0.022 0.000 1.044 159 T CA 0.805 62.896 62.100 -0.015 0.000 1.139 159 T CB -0.322 68.534 68.868 -0.020 0.000 0.867 159 T HN 0.045 nan 8.240 nan 0.000 0.454 160 L N 1.642 122.849 121.223 -0.026 0.000 2.034 160 L HA -0.194 4.148 4.340 0.002 0.000 0.217 160 L C 2.113 178.970 176.870 -0.023 0.000 1.077 160 L CA 1.866 56.688 54.840 -0.031 0.000 0.769 160 L CB -0.910 41.129 42.059 -0.033 0.000 0.890 160 L HN 0.152 nan 8.230 nan 0.000 0.435 161 Q N -0.537 119.254 119.800 -0.015 0.000 2.541 161 Q HA -0.013 4.328 4.340 0.002 0.000 0.215 161 Q C 1.979 177.978 176.000 -0.003 0.000 0.977 161 Q CA 0.958 56.756 55.803 -0.008 0.000 0.934 161 Q CB -0.489 28.247 28.738 -0.003 0.000 0.988 161 Q HN 0.730 nan 8.270 nan 0.000 0.521 162 A N 0.648 123.463 122.820 -0.007 0.000 1.850 162 A HA 0.133 4.454 4.320 0.002 0.000 0.212 162 A C 2.281 179.858 177.584 -0.011 0.000 1.208 162 A CA 1.199 53.234 52.037 -0.004 0.000 0.609 162 A CB -0.635 18.354 19.000 -0.018 0.000 0.860 162 A HN 0.333 nan 8.150 nan 0.000 0.448 163 A N -0.027 122.778 122.820 -0.024 0.000 1.908 163 A HA 0.015 4.336 4.320 0.002 0.000 0.218 163 A C 1.441 179.013 177.584 -0.019 0.000 1.181 163 A CA 1.121 53.143 52.037 -0.026 0.000 0.627 163 A CB -0.718 18.260 19.000 -0.037 0.000 0.818 163 A HN 0.434 nan 8.150 nan 0.000 0.445 164 L N 1.399 122.611 121.223 -0.018 0.000 2.650 164 L HA 0.144 4.486 4.340 0.002 0.000 0.239 164 L C 0.939 177.805 176.870 -0.006 0.000 1.412 164 L CA -0.429 54.402 54.840 -0.015 0.000 1.219 164 L CB -0.875 41.174 42.059 -0.017 0.000 1.534 164 L HN 0.359 nan 8.230 nan 0.000 0.430 165 G N 0.840 109.638 108.800 -0.002 0.000 2.469 165 G HA2 0.337 4.299 3.960 0.002 0.000 0.293 165 G HA3 0.337 4.299 3.960 0.002 0.000 0.293 165 G C 0.876 175.778 174.900 0.004 0.000 0.982 165 G CA 0.648 45.752 45.100 0.006 0.000 1.401 165 G HN 0.675 nan 8.290 nan 0.000 0.453 166 E N 0.587 120.789 120.200 0.003 0.000 3.296 166 E HA -0.363 3.988 4.350 0.002 0.000 0.422 166 E C 0.806 177.405 176.600 -0.001 0.000 1.557 166 E CA 1.751 58.152 56.400 0.002 0.000 1.302 166 E CB -1.310 28.392 29.700 0.004 0.000 1.497 166 E HN 1.119 nan 8.360 nan 0.000 0.467 167 Q N 1.284 121.084 119.800 -0.001 0.000 2.256 167 Q HA 0.628 4.969 4.340 0.002 0.000 0.257 167 Q C -0.198 175.800 176.000 -0.004 0.000 0.936 167 Q CA -0.404 55.398 55.803 -0.003 0.000 0.903 167 Q CB 0.967 29.704 28.738 -0.001 0.000 1.263 167 Q HN 0.645 nan 8.270 nan 0.000 0.440 168 L N 4.247 125.467 121.223 -0.006 0.000 2.453 168 L HA 0.394 4.735 4.340 0.002 0.000 0.261 168 L C -1.846 175.020 176.870 -0.006 0.000 1.179 168 L CA -1.862 52.973 54.840 -0.009 0.000 0.813 168 L CB 0.194 42.245 42.059 -0.013 0.000 1.110 168 L HN 0.595 nan 8.230 nan 0.000 0.466 169 P HA 0.188 nan 4.420 nan 0.000 0.274 169 P C -1.342 175.957 177.300 -0.002 0.000 1.246 169 P CA -0.363 62.735 63.100 -0.003 0.000 0.795 169 P CB 0.782 32.480 31.700 -0.003 0.000 1.006 170 V N -0.796 119.120 119.914 0.003 0.000 2.447 170 V HA 0.325 4.447 4.120 0.002 0.000 0.292 170 V C 0.534 176.636 176.094 0.013 0.000 1.021 170 V CA -0.358 61.945 62.300 0.005 0.000 0.850 170 V CB 1.043 32.867 31.823 0.002 0.000 1.005 170 V HN 0.406 nan 8.190 nan 0.000 0.426 171 L N 2.940 124.177 121.223 0.023 0.000 2.298 171 L HA 0.220 4.562 4.340 0.002 0.000 0.209 171 L C 1.446 178.330 176.870 0.024 0.000 1.084 171 L CA 1.469 56.333 54.840 0.039 0.000 0.816 171 L CB 0.249 42.362 42.059 0.091 0.000 0.967 171 L HN 0.998 nan 8.230 nan 0.000 0.460 172 T N -5.087 109.477 114.554 0.017 0.000 2.693 172 T HA 0.180 4.532 4.350 0.002 0.000 0.278 172 T C 0.730 175.432 174.700 0.002 0.000 0.994 172 T CA 0.101 62.204 62.100 0.005 0.000 1.033 172 T CB 1.374 70.243 68.868 0.001 0.000 1.342 172 T HN -0.007 nan 8.240 nan 0.000 0.538 173 S N -0.789 114.911 115.700 -0.001 0.000 2.650 173 S HA 0.167 4.638 4.470 0.002 0.000 0.219 173 S C 0.656 175.255 174.600 -0.002 0.000 0.960 173 S CA 0.103 58.302 58.200 -0.001 0.000 0.925 173 S CB -0.990 62.209 63.200 -0.002 0.000 0.775 173 S HN 0.729 nan 8.310 nan 0.000 0.525 174 N N 0.013 118.712 118.700 -0.002 0.000 2.239 174 N HA 0.097 4.838 4.740 0.002 0.000 0.208 174 N C -0.757 174.750 175.510 -0.005 0.000 1.200 174 N CA -0.074 52.974 53.050 -0.004 0.000 0.895 174 N CB 0.522 39.005 38.487 -0.007 0.000 1.085 174 N HN 0.115 nan 8.380 nan 0.000 0.500 175 T N 2.570 117.123 114.554 -0.002 0.000 2.800 175 T HA -0.041 4.311 4.350 0.002 0.000 0.283 175 T C 0.382 175.077 174.700 -0.008 0.000 0.999 175 T CA 0.187 62.285 62.100 -0.004 0.000 1.176 175 T CB 0.103 68.972 68.868 0.002 0.000 0.973 175 T HN -0.006 nan 8.240 nan 0.000 0.519 176 L N 3.048 124.263 121.223 -0.014 0.000 2.483 176 L HA 0.399 4.741 4.340 0.002 0.000 0.277 176 L C 1.247 178.110 176.870 -0.013 0.000 1.248 176 L CA 0.720 55.552 54.840 -0.014 0.000 0.825 176 L CB -0.062 41.986 42.059 -0.019 0.000 1.096 176 L HN 0.787 nan 8.230 nan 0.000 0.512 177 G N -0.753 108.041 108.800 -0.011 0.000 2.441 177 G HA2 0.518 4.479 3.960 0.002 0.000 0.334 177 G HA3 0.518 4.479 3.960 0.002 0.000 0.334 177 G C 0.804 175.697 174.900 -0.011 0.000 1.161 177 G CA -0.075 45.019 45.100 -0.010 0.000 0.935 177 G HN 0.745 nan 8.290 nan 0.000 0.488 178 R N 0.419 120.913 120.500 -0.011 0.000 2.165 178 R HA -0.189 4.152 4.340 0.002 0.000 0.254 178 R C 2.231 178.524 176.300 -0.011 0.000 1.153 178 R CA 2.380 58.473 56.100 -0.012 0.000 0.971 178 R CB -1.122 29.172 30.300 -0.010 0.000 0.878 178 R HN 0.508 nan 8.270 nan 0.000 0.449 179 K N -0.386 120.008 120.400 -0.009 0.000 1.965 179 K HA 0.084 4.405 4.320 0.002 0.000 0.214 179 K C 2.502 179.097 176.600 -0.009 0.000 1.046 179 K CA 1.758 58.040 56.287 -0.008 0.000 0.944 179 K CB -1.013 31.484 32.500 -0.006 0.000 0.726 179 K HN 0.473 nan 8.250 nan 0.000 0.441 180 A N 1.385 124.200 122.820 -0.009 0.000 1.978 180 A HA -0.181 4.140 4.320 0.002 0.000 0.220 180 A C 2.204 179.781 177.584 -0.012 0.000 1.170 180 A CA 1.525 53.556 52.037 -0.009 0.000 0.636 180 A CB -0.580 18.415 19.000 -0.008 0.000 0.810 180 A HN 0.315 nan 8.150 nan 0.000 0.448 181 L N -0.058 121.156 121.223 -0.015 0.000 1.961 181 L HA -0.130 4.211 4.340 0.002 0.000 0.210 181 L C 2.477 179.335 176.870 -0.020 0.000 1.072 181 L CA 2.220 57.048 54.840 -0.020 0.000 0.749 181 L CB -0.804 41.242 42.059 -0.023 0.000 0.889 181 L HN 0.170 nan 8.230 nan 0.000 0.432 182 V N 0.267 120.169 119.914 -0.019 0.000 2.287 182 V HA -0.319 3.802 4.120 0.002 0.000 0.248 182 V C 2.726 178.810 176.094 -0.016 0.000 1.053 182 V CA 1.973 64.261 62.300 -0.019 0.000 1.027 182 V CB -0.895 30.919 31.823 -0.016 0.000 0.646 182 V HN 0.448 nan 8.190 nan 0.000 0.447 183 K N 0.050 120.442 120.400 -0.013 0.000 2.059 183 K HA -0.309 4.012 4.320 0.002 0.000 0.212 183 K C 2.171 178.764 176.600 -0.010 0.000 1.050 183 K CA 2.243 58.524 56.287 -0.010 0.000 0.927 183 K CB -0.502 31.994 32.500 -0.007 0.000 0.714 183 K HN 0.641 nan 8.250 nan 0.000 0.447 184 Q N 0.751 120.544 119.800 -0.012 0.000 2.172 184 Q HA -0.039 4.302 4.340 0.002 0.000 0.200 184 Q C 2.258 178.249 176.000 -0.015 0.000 0.964 184 Q CA 0.543 56.339 55.803 -0.011 0.000 0.855 184 Q CB 0.052 28.782 28.738 -0.012 0.000 0.918 184 Q HN 0.252 nan 8.270 nan 0.000 0.444 185 L N 0.215 121.425 121.223 -0.021 0.000 2.042 185 L HA -0.202 4.139 4.340 0.002 0.000 0.210 185 L C 2.521 179.376 176.870 -0.025 0.000 1.076 185 L CA 1.289 56.112 54.840 -0.028 0.000 0.749 185 L CB -0.397 41.642 42.059 -0.034 0.000 0.893 185 L HN 0.209 nan 8.230 nan 0.000 0.432 186 S N -0.578 115.110 115.700 -0.020 0.000 2.387 186 S HA -0.211 4.260 4.470 0.002 0.000 0.230 186 S C 1.790 176.383 174.600 -0.012 0.000 1.035 186 S CA 1.360 59.551 58.200 -0.016 0.000 1.014 186 S CB -0.212 62.980 63.200 -0.012 0.000 0.836 186 S HN 0.465 nan 8.310 nan 0.000 0.466 187 E N 0.276 120.471 120.200 -0.009 0.000 2.028 187 E HA -0.088 4.263 4.350 0.002 0.000 0.191 187 E C 2.264 178.862 176.600 -0.003 0.000 0.988 187 E CA 1.168 57.566 56.400 -0.003 0.000 0.799 187 E CB -0.461 29.240 29.700 0.001 0.000 0.755 187 E HN 0.356 nan 8.360 nan 0.000 0.447 188 V N 1.856 121.766 119.914 -0.006 0.000 2.469 188 V HA -0.226 3.895 4.120 0.002 0.000 0.251 188 V C 2.224 178.310 176.094 -0.014 0.000 1.064 188 V CA 1.717 64.014 62.300 -0.005 0.000 1.066 188 V CB -0.425 31.392 31.823 -0.011 0.000 0.667 188 V HN 0.161 nan 8.190 nan 0.000 0.461 189 R N -0.477 120.010 120.500 -0.022 0.000 2.357 189 R HA -0.100 4.241 4.340 0.002 0.000 0.202 189 R C 1.914 178.202 176.300 -0.019 0.000 1.047 189 R CA 1.466 57.548 56.100 -0.030 0.000 1.034 189 R CB 0.070 30.349 30.300 -0.035 0.000 0.875 189 R HN 0.796 nan 8.270 nan 0.000 0.473 190 Q N -1.141 118.654 119.800 -0.009 0.000 2.046 190 Q HA 0.008 4.349 4.340 0.002 0.000 0.226 190 Q C 0.827 176.829 176.000 0.003 0.000 0.755 190 Q CA 0.657 56.459 55.803 -0.003 0.000 0.924 190 Q CB 0.222 28.959 28.738 -0.002 0.000 1.188 190 Q HN 0.217 nan 8.270 nan 0.000 0.450 191 S N -0.599 115.104 115.700 0.005 0.000 2.461 191 S HA 0.298 4.770 4.470 0.002 0.000 0.228 191 S C 1.591 176.199 174.600 0.014 0.000 1.005 191 S CA 1.321 59.527 58.200 0.011 0.000 0.942 191 S CB 0.243 63.452 63.200 0.015 0.000 0.776 191 S HN 0.774 nan 8.310 nan 0.000 0.514 192 G N 0.596 109.403 108.800 0.010 0.000 2.358 192 G HA2 -0.267 3.694 3.960 0.002 0.000 0.224 192 G HA3 -0.267 3.694 3.960 0.002 0.000 0.224 192 G C 0.252 175.164 174.900 0.020 0.000 1.073 192 G CA 0.395 45.503 45.100 0.014 0.000 0.635 192 G HN 1.655 nan 8.290 nan 0.000 0.509 193 V N -1.726 118.206 119.914 0.030 0.000 3.046 193 V HA 1.042 5.163 4.120 0.002 0.000 0.316 193 V C 0.066 176.190 176.094 0.051 0.000 1.104 193 V CA 0.002 62.330 62.300 0.048 0.000 1.006 193 V CB 1.681 33.546 31.823 0.071 0.000 1.058 193 V HN 2.095 nan 8.190 nan 0.000 0.440 194 A N 1.554 124.410 122.820 0.061 0.000 2.485 194 A HA 1.046 5.367 4.320 0.002 0.000 0.292 194 A C -0.244 177.373 177.584 0.054 0.000 1.147 194 A CA -0.067 51.994 52.037 0.040 0.000 0.750 194 A CB 1.830 20.830 19.000 -0.001 0.000 1.331 194 A HN 2.315 nan 8.150 nan 0.000 0.419 195 S N -0.572 115.120 115.700 -0.013 0.000 2.607 195 S HA 0.747 5.219 4.470 0.002 0.000 0.273 195 S C -1.534 172.946 174.600 -0.202 0.000 1.148 195 S CA -0.213 57.883 58.200 -0.173 0.000 0.833 195 S CB 1.780 64.890 63.200 -0.151 0.000 1.130 195 S HN 1.282 nan 8.310 nan 0.000 0.470 196 D N -0.204 120.005 120.400 -0.317 0.000 2.896 196 D HA 0.526 5.168 4.640 0.002 0.000 0.241 196 D C -1.336 174.832 176.300 -0.221 0.000 1.188 196 D CA -0.712 53.170 54.000 -0.197 0.000 0.879 196 D CB 1.102 41.823 40.800 -0.131 0.000 1.553 196 D HN 0.558 nan 8.370 nan 0.000 0.515 197 L N 3.096 124.242 121.223 -0.127 0.000 2.337 197 L HA 0.397 4.738 4.340 0.002 0.000 0.269 197 L C -0.365 176.478 176.870 -0.045 0.000 1.018 197 L CA -0.847 53.939 54.840 -0.089 0.000 0.876 197 L CB 1.068 43.098 42.059 -0.048 0.000 1.236 197 L HN 0.534 nan 8.230 nan 0.000 0.436 198 D N 1.268 121.644 120.400 -0.040 0.000 2.772 198 D HA -0.194 4.447 4.640 0.002 0.000 0.233 198 D C 0.607 176.901 176.300 -0.010 0.000 1.143 198 D CA 1.058 55.044 54.000 -0.022 0.000 0.700 198 D CB -0.452 40.338 40.800 -0.016 0.000 1.076 198 D HN 0.732 nan 8.370 nan 0.000 0.430 199 E N -1.178 119.021 120.200 -0.002 0.000 2.460 199 E HA 0.006 4.357 4.350 0.002 0.000 0.200 199 E C 1.602 178.243 176.600 0.069 0.000 1.011 199 E CA 0.103 56.511 56.400 0.013 0.000 0.912 199 E CB 0.617 30.310 29.700 -0.012 0.000 0.953 199 E HN 0.619 nan 8.360 nan 0.000 0.494 200 H N -0.405 118.633 119.070 -0.053 0.000 2.274 200 H HA 0.213 4.770 4.556 0.002 0.000 0.271 200 H C -0.029 175.277 175.328 -0.037 0.000 0.945 200 H CA 0.038 56.055 56.048 -0.051 0.000 1.200 200 H CB 1.031 30.750 29.762 -0.070 0.000 1.456 200 H HN -0.111 nan 8.280 nan 0.000 0.536 201 I N 2.641 123.079 120.570 -0.221 0.000 2.447 201 I HA 0.138 4.310 4.170 0.002 0.000 0.287 201 I C -0.532 175.522 176.117 -0.106 0.000 1.023 201 I CA -0.790 60.367 61.300 -0.239 0.000 1.083 201 I CB 1.455 39.242 38.000 -0.355 0.000 1.245 201 I HN 0.309 nan 8.210 nan 0.000 0.434 202 D N 4.520 124.881 120.400 -0.066 0.000 2.487 202 D HA 0.255 4.896 4.640 0.002 0.000 0.243 202 D C 1.164 177.444 176.300 -0.034 0.000 1.154 202 D CA 1.669 55.646 54.000 -0.038 0.000 0.876 202 D CB 1.191 41.976 40.800 -0.025 0.000 1.161 202 D HN 0.967 nan 8.370 nan 0.000 0.478 203 G N 1.935 110.722 108.800 -0.022 0.000 2.213 203 G HA2 -0.228 3.733 3.960 0.002 0.000 0.226 203 G HA3 -0.228 3.733 3.960 0.002 0.000 0.226 203 G C 0.170 175.066 174.900 -0.007 0.000 0.992 203 G CA 0.104 45.198 45.100 -0.011 0.000 0.632 203 G HN 0.583 nan 8.290 nan 0.000 0.511 204 V N 1.230 121.131 119.914 -0.021 0.000 2.581 204 V HA 0.833 4.954 4.120 0.002 0.000 0.303 204 V C -0.193 175.888 176.094 -0.023 0.000 1.041 204 V CA 0.206 62.500 62.300 -0.010 0.000 0.907 204 V CB 2.002 33.812 31.823 -0.021 0.000 0.994 204 V HN 0.510 nan 8.190 nan 0.000 0.442 205 S N 3.527 119.213 115.700 -0.024 0.000 2.548 205 S HA 0.807 5.278 4.470 0.002 0.000 0.286 205 S C -0.803 173.691 174.600 -0.176 0.000 1.098 205 S CA -0.630 57.496 58.200 -0.123 0.000 0.930 205 S CB 2.037 65.171 63.200 -0.111 0.000 1.070 205 S HN 1.042 nan 8.310 nan 0.000 0.480 206 S N 0.948 116.417 115.700 -0.385 0.000 2.599 206 S HA 0.867 5.338 4.470 0.002 0.000 0.287 206 S C -1.522 172.683 174.600 -0.658 0.000 1.105 206 S CA -0.805 57.206 58.200 -0.314 0.000 0.899 206 S CB 0.860 63.993 63.200 -0.111 0.000 1.100 206 S HN 0.453 nan 8.310 nan 0.000 0.482 207 F N 0.475 120.444 119.950 0.032 0.000 2.579 207 F HA 0.769 5.297 4.527 0.002 0.000 0.325 207 F C 0.267 176.082 175.800 0.024 0.000 1.162 207 F CA -0.500 57.515 58.000 0.024 0.000 0.946 207 F CB 1.893 40.908 39.000 0.025 0.000 1.211 207 F HN 1.016 nan 8.300 nan 0.000 0.447 208 A N 1.658 124.565 122.820 0.145 0.000 2.386 208 A HA 0.915 5.236 4.320 0.002 0.000 0.308 208 A C -0.738 176.894 177.584 0.081 0.000 1.128 208 A CA -0.789 51.304 52.037 0.092 0.000 0.789 208 A CB 2.067 21.091 19.000 0.040 0.000 1.325 208 A HN 0.594 nan 8.150 nan 0.000 0.437 209 T N -0.011 114.583 114.554 0.067 0.000 2.903 209 T HA 0.520 4.871 4.350 0.002 0.000 0.299 209 T C -1.343 173.388 174.700 0.052 0.000 1.093 209 T CA -0.400 61.733 62.100 0.054 0.000 1.002 209 T CB 0.932 69.833 68.868 0.055 0.000 1.127 209 T HN 0.921 nan 8.240 nan 0.000 0.488 210 L N 4.043 125.291 121.223 0.043 0.000 2.371 210 L HA 0.607 4.948 4.340 0.002 0.000 0.272 210 L C -1.026 175.900 176.870 0.093 0.000 1.124 210 L CA -0.099 54.776 54.840 0.058 0.000 0.816 210 L CB 0.390 42.461 42.059 0.020 0.000 1.129 210 L HN 0.587 nan 8.230 nan 0.000 0.448 211 L N 4.496 125.806 121.223 0.145 0.000 2.298 211 L HA 0.353 4.695 4.340 0.002 0.000 0.284 211 L C -0.724 176.276 176.870 0.216 0.000 1.013 211 L CA -0.595 54.335 54.840 0.151 0.000 0.824 211 L CB 1.442 43.586 42.059 0.142 0.000 1.221 211 L HN 0.533 nan 8.230 nan 0.000 0.418 212 D N 3.050 123.551 120.400 0.169 0.000 2.500 212 D HA 0.153 4.794 4.640 0.002 0.000 0.219 212 D C 0.215 176.533 176.300 0.030 0.000 1.137 212 D CA -0.086 53.998 54.000 0.140 0.000 0.946 212 D CB 0.816 41.718 40.800 0.171 0.000 1.022 212 D HN 0.553 nan 8.370 nan 0.000 0.518 213 T N -0.085 114.467 114.554 -0.004 0.000 2.881 213 T HA 0.152 4.503 4.350 0.002 0.000 0.278 213 T C 1.547 176.177 174.700 -0.116 0.000 0.982 213 T CA -0.664 61.406 62.100 -0.050 0.000 0.989 213 T CB 0.583 69.418 68.868 -0.056 0.000 1.058 213 T HN 0.341 nan 8.240 nan 0.000 0.529 214 Y N 0.282 120.570 120.300 -0.021 0.000 2.574 214 Y HA 0.263 4.814 4.550 0.002 0.000 0.294 214 Y C 1.550 177.420 175.900 -0.051 0.000 1.142 214 Y CA 0.138 58.212 58.100 -0.043 0.000 1.314 214 Y CB -0.465 37.981 38.460 -0.023 0.000 0.991 214 Y HN 0.420 nan 8.280 nan 0.000 0.555 215 L N 0.393 121.351 121.223 -0.443 0.000 2.640 215 L HA 0.599 4.940 4.340 0.002 0.000 0.230 215 L C 0.830 177.556 176.870 -0.241 0.000 1.123 215 L CA 0.834 55.500 54.840 -0.288 0.000 0.900 215 L CB 0.248 42.079 42.059 -0.380 0.000 1.146 215 L HN 0.556 nan 8.230 nan 0.000 0.484 216 G N -2.332 106.279 108.800 -0.316 0.000 2.325 216 G HA2 -0.020 3.941 3.960 0.002 0.000 0.285 216 G HA3 -0.020 3.941 3.960 0.002 0.000 0.285 216 G C -1.695 172.892 174.900 -0.522 0.000 1.303 216 G CA -0.812 44.015 45.100 -0.455 0.000 0.970 216 G HN -0.186 nan 8.290 nan 0.000 0.490 217 Y N 0.077 120.195 120.300 -0.303 0.000 2.320 217 Y HA 0.735 5.286 4.550 0.002 0.000 0.334 217 Y C 0.161 175.820 175.900 -0.402 0.000 1.055 217 Y CA -0.295 57.666 58.100 -0.231 0.000 1.143 217 Y CB 1.264 39.643 38.460 -0.135 0.000 1.193 217 Y HN 0.537 nan 8.280 nan 0.000 0.477 218 Y N -0.069 120.304 120.300 0.122 0.000 2.630 218 Y HA 0.591 5.142 4.550 0.002 0.000 0.337 218 Y C -0.192 175.740 175.900 0.054 0.000 1.051 218 Y CA -1.232 56.904 58.100 0.060 0.000 1.121 218 Y CB 2.087 40.557 38.460 0.017 0.000 1.299 218 Y HN 0.478 nan 8.280 nan 0.000 0.498 219 S N 1.590 117.421 115.700 0.218 0.000 2.478 219 S HA 0.646 5.117 4.470 0.002 0.000 0.312 219 S C -1.536 173.129 174.600 0.109 0.000 1.094 219 S CA -0.712 57.560 58.200 0.119 0.000 1.081 219 S CB 1.361 64.600 63.200 0.064 0.000 1.007 219 S HN 0.570 nan 8.310 nan 0.000 0.475 220 L N 3.448 124.723 121.223 0.086 0.000 2.280 220 L HA 0.866 5.207 4.340 0.002 0.000 0.287 220 L C -0.345 176.573 176.870 0.080 0.000 1.023 220 L CA -0.227 54.659 54.840 0.076 0.000 0.819 220 L CB 0.822 42.919 42.059 0.064 0.000 1.212 220 L HN 1.039 nan 8.230 nan 0.000 0.420 221 A N 5.723 128.595 122.820 0.087 0.000 2.435 221 A HA 0.805 5.126 4.320 0.002 0.000 0.304 221 A C -1.181 176.482 177.584 0.131 0.000 1.064 221 A CA -0.633 51.463 52.037 0.097 0.000 0.727 221 A CB 1.220 20.254 19.000 0.057 0.000 1.284 221 A HN 0.529 nan 8.150 nan 0.000 0.415 222 I N 2.109 122.776 120.570 0.162 0.000 2.336 222 I HA 0.406 4.577 4.170 0.002 0.000 0.292 222 I C -0.586 175.648 176.117 0.196 0.000 0.991 222 I CA -0.459 60.953 61.300 0.186 0.000 1.227 222 I CB 1.215 39.340 38.000 0.209 0.000 1.366 222 I HN 0.277 nan 8.210 nan 0.000 0.466 223 V N 7.925 127.962 119.914 0.205 0.000 2.444 223 V HA 0.586 4.707 4.120 0.002 0.000 0.294 223 V C 0.032 176.234 176.094 0.179 0.000 1.022 223 V CA -0.513 61.909 62.300 0.203 0.000 0.850 223 V CB 1.700 33.718 31.823 0.325 0.000 0.992 223 V HN 0.829 nan 8.190 nan 0.000 0.426 224 M N 4.602 124.289 119.600 0.145 0.000 2.622 224 M HA 0.772 5.253 4.480 0.002 0.000 0.276 224 M C -3.206 173.149 176.300 0.092 0.000 1.265 224 M CA -2.147 53.225 55.300 0.121 0.000 0.850 224 M CB 2.543 35.232 32.600 0.148 0.000 1.720 224 M HN 0.192 nan 8.290 nan 0.000 0.465 225 P HA 0.261 nan 4.420 nan 0.000 0.271 225 P C -0.034 177.305 177.300 0.064 0.000 1.220 225 P CA -0.088 63.043 63.100 0.051 0.000 0.768 225 P CB 1.029 32.751 31.700 0.038 0.000 0.848 226 S N 1.926 117.655 115.700 0.050 0.000 2.374 226 S HA -0.243 4.228 4.470 0.002 0.000 0.227 226 S C 2.023 176.660 174.600 0.061 0.000 1.037 226 S CA 1.868 60.104 58.200 0.060 0.000 1.024 226 S CB -1.038 62.182 63.200 0.032 0.000 0.861 226 S HN 0.675 nan 8.310 nan 0.000 0.456 227 S N 1.848 117.573 115.700 0.042 0.000 2.407 227 S HA -0.316 4.155 4.470 0.002 0.000 0.244 227 S C 1.878 176.503 174.600 0.042 0.000 1.077 227 S CA 2.007 60.228 58.200 0.035 0.000 1.159 227 S CB -0.360 62.856 63.200 0.026 0.000 1.045 227 S HN 0.551 nan 8.310 nan 0.000 0.438 228 R N -0.141 120.388 120.500 0.049 0.000 2.276 228 R HA 0.353 4.694 4.340 0.002 0.000 0.196 228 R C 2.316 178.655 176.300 0.066 0.000 0.961 228 R CA 0.775 56.904 56.100 0.048 0.000 1.024 228 R CB -0.363 29.963 30.300 0.043 0.000 0.940 228 R HN 0.522 nan 8.270 nan 0.000 0.480 229 A N 0.169 123.053 122.820 0.106 0.000 1.874 229 A HA -0.128 4.193 4.320 0.002 0.000 0.214 229 A C 2.011 179.673 177.584 0.131 0.000 1.189 229 A CA 1.453 53.596 52.037 0.177 0.000 0.615 229 A CB -0.714 18.468 19.000 0.304 0.000 0.830 229 A HN 0.459 nan 8.150 nan 0.000 0.443 230 S N 0.141 115.907 115.700 0.110 0.000 2.407 230 S HA -0.228 4.244 4.470 0.002 0.000 0.235 230 S C 2.028 176.653 174.600 0.041 0.000 1.036 230 S CA 2.390 60.638 58.200 0.081 0.000 1.013 230 S CB -0.742 62.493 63.200 0.058 0.000 0.820 230 S HN 0.801 nan 8.310 nan 0.000 0.476 231 K N 1.374 121.791 120.400 0.027 0.000 2.076 231 K HA 0.065 4.386 4.320 0.002 0.000 0.204 231 K C 2.087 178.675 176.600 -0.020 0.000 1.051 231 K CA 1.164 57.454 56.287 0.005 0.000 0.949 231 K CB -0.979 31.525 32.500 0.007 0.000 0.726 231 K HN 0.947 nan 8.250 nan 0.000 0.443 232 Q N 0.108 119.886 119.800 -0.037 0.000 2.155 232 Q HA 0.150 4.491 4.340 0.002 0.000 0.220 232 Q C 1.601 177.491 176.000 -0.183 0.000 0.819 232 Q CA 0.565 56.321 55.803 -0.079 0.000 1.032 232 Q CB 0.388 29.093 28.738 -0.055 0.000 1.151 232 Q HN 0.453 nan 8.270 nan 0.000 0.487 233 S N 0.983 116.537 115.700 -0.244 0.000 2.381 233 S HA -0.375 4.096 4.470 0.002 0.000 0.230 233 S C 1.738 176.105 174.600 -0.388 0.000 1.052 233 S CA 2.097 59.975 58.200 -0.536 0.000 1.068 233 S CB -1.495 61.508 63.200 -0.328 0.000 0.918 233 S HN 0.642 nan 8.310 nan 0.000 0.448 234 D N 3.097 123.378 120.400 -0.198 0.000 2.137 234 D HA -0.098 4.543 4.640 0.002 0.000 0.189 234 D C 2.174 178.399 176.300 -0.126 0.000 0.998 234 D CA 2.363 56.286 54.000 -0.129 0.000 0.839 234 D CB -1.174 39.581 40.800 -0.075 0.000 0.962 234 D HN 0.698 nan 8.370 nan 0.000 0.446 235 L N -1.505 119.650 121.223 -0.113 0.000 2.141 235 L HA 0.027 4.369 4.340 0.002 0.000 0.209 235 L C 2.471 179.280 176.870 -0.100 0.000 1.094 235 L CA 1.054 55.843 54.840 -0.084 0.000 0.763 235 L CB -0.663 41.360 42.059 -0.060 0.000 0.908 235 L HN 0.235 nan 8.230 nan 0.000 0.437 236 I N 0.963 121.432 120.570 -0.167 0.000 2.076 236 I HA -0.275 3.896 4.170 0.002 0.000 0.237 236 I C 2.627 178.666 176.117 -0.130 0.000 1.059 236 I CA 1.671 62.868 61.300 -0.173 0.000 1.317 236 I CB -1.209 36.586 38.000 -0.343 0.000 1.037 236 I HN 0.401 nan 8.210 nan 0.000 0.398 237 K N 0.560 120.847 120.400 -0.189 0.000 2.127 237 K HA -0.259 4.062 4.320 0.002 0.000 0.208 237 K C 2.117 178.696 176.600 -0.033 0.000 1.047 237 K CA 1.822 58.060 56.287 -0.082 0.000 0.927 237 K CB -0.235 32.216 32.500 -0.081 0.000 0.716 237 K HN 0.297 nan 8.250 nan 0.000 0.450 238 K N 0.920 121.294 120.400 -0.044 0.000 2.002 238 K HA -0.138 4.183 4.320 0.002 0.000 0.209 238 K C 2.199 178.796 176.600 -0.005 0.000 1.048 238 K CA 1.360 57.635 56.287 -0.020 0.000 0.930 238 K CB -0.175 32.311 32.500 -0.024 0.000 0.714 238 K HN 0.126 nan 8.250 nan 0.000 0.438 239 A N 1.615 124.430 122.820 -0.009 0.000 1.940 239 A HA -0.143 4.178 4.320 0.002 0.000 0.219 239 A C 2.180 179.779 177.584 0.026 0.000 1.176 239 A CA 1.426 53.468 52.037 0.009 0.000 0.631 239 A CB -0.683 18.321 19.000 0.007 0.000 0.814 239 A HN 0.367 nan 8.150 nan 0.000 0.446 240 L N -0.732 120.507 121.223 0.026 0.000 1.989 240 L HA -0.229 4.112 4.340 0.002 0.000 0.211 240 L C 2.651 179.545 176.870 0.039 0.000 1.071 240 L CA 1.482 56.348 54.840 0.044 0.000 0.749 240 L CB -0.592 41.500 42.059 0.056 0.000 0.890 240 L HN 0.409 nan 8.230 nan 0.000 0.431 241 L N -0.742 120.499 121.223 0.029 0.000 2.046 241 L HA -0.260 4.081 4.340 0.002 0.000 0.208 241 L C 2.678 179.566 176.870 0.029 0.000 1.077 241 L CA 1.240 56.096 54.840 0.027 0.000 0.747 241 L CB -0.519 41.552 42.059 0.020 0.000 0.896 241 L HN 0.332 nan 8.230 nan 0.000 0.432 242 Q N 0.080 119.898 119.800 0.030 0.000 2.096 242 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 242 Q C 2.226 178.257 176.000 0.052 0.000 0.982 242 Q CA 2.345 58.170 55.803 0.037 0.000 0.850 242 Q CB -0.198 28.561 28.738 0.035 0.000 0.901 242 Q HN 0.308 nan 8.270 nan 0.000 0.422 243 S N 0.244 115.979 115.700 0.059 0.000 2.383 243 S HA -0.120 4.351 4.470 0.002 0.000 0.227 243 S C 1.611 176.229 174.600 0.030 0.000 1.026 243 S CA 1.172 59.419 58.200 0.079 0.000 0.981 243 S CB -0.316 62.938 63.200 0.089 0.000 0.818 243 S HN 0.464 nan 8.310 nan 0.000 0.472 244 K N 1.389 121.803 120.400 0.023 0.000 2.032 244 K HA -0.086 4.236 4.320 0.002 0.000 0.209 244 K C 2.189 178.786 176.600 -0.004 0.000 1.048 244 K CA 1.237 57.528 56.287 0.007 0.000 0.927 244 K CB -0.459 32.056 32.500 0.025 0.000 0.712 244 K HN 0.334 nan 8.250 nan 0.000 0.441 245 L N 1.388 122.619 121.223 0.013 0.000 2.012 245 L HA -0.253 4.088 4.340 0.002 0.000 0.210 245 L C 2.209 179.083 176.870 0.006 0.000 1.073 245 L CA 1.511 56.360 54.840 0.014 0.000 0.748 245 L CB -0.465 41.609 42.059 0.025 0.000 0.891 245 L HN 0.320 nan 8.230 nan 0.000 0.431 246 N N 0.269 118.982 118.700 0.022 0.000 2.013 246 N HA -0.230 4.511 4.740 0.002 0.000 0.195 246 N C 1.856 177.297 175.510 -0.116 0.000 1.051 246 N CA 2.071 55.145 53.050 0.040 0.000 0.851 246 N CB -0.475 38.126 38.487 0.190 0.000 1.044 246 N HN 0.349 nan 8.380 nan 0.000 0.422 247 I N 1.752 122.143 120.570 -0.300 0.000 2.113 247 I HA -0.289 3.882 4.170 0.002 0.000 0.242 247 I C 2.188 178.161 176.117 -0.239 0.000 1.064 247 I CA 1.441 62.432 61.300 -0.516 0.000 1.320 247 I CB -0.360 37.383 38.000 -0.428 0.000 1.028 247 I HN 0.230 nan 8.210 nan 0.000 0.406 248 E N 0.200 120.332 120.200 -0.114 0.000 2.110 248 E HA -0.284 4.067 4.350 0.002 0.000 0.193 248 E C 2.190 178.779 176.600 -0.018 0.000 0.988 248 E CA 1.040 57.417 56.400 -0.039 0.000 0.804 248 E CB -0.118 29.581 29.700 -0.002 0.000 0.745 248 E HN 0.255 nan 8.360 nan 0.000 0.458 249 R N 1.043 121.531 120.500 -0.021 0.000 2.105 249 R HA -0.141 4.200 4.340 0.002 0.000 0.239 249 R C 1.768 178.072 176.300 0.007 0.000 1.135 249 R CA 1.802 57.905 56.100 0.004 0.000 0.967 249 R CB -0.354 29.957 30.300 0.019 0.000 0.861 249 R HN 0.131 nan 8.270 nan 0.000 0.442 250 A N -1.014 121.794 122.820 -0.020 0.000 2.147 250 A HA 0.255 4.576 4.320 0.002 0.000 0.211 250 A C 1.772 179.370 177.584 0.023 0.000 1.160 250 A CA 0.770 52.811 52.037 0.006 0.000 0.781 250 A CB 0.097 19.115 19.000 0.030 0.000 0.842 250 A HN 0.427 nan 8.150 nan 0.000 0.475 251 I N -1.694 118.886 120.570 0.016 0.000 4.453 251 I HA 0.232 4.403 4.170 0.002 0.000 0.342 251 I C 0.958 177.166 176.117 0.151 0.000 1.341 251 I CA -0.032 61.330 61.300 0.103 0.000 1.217 251 I CB 0.229 38.226 38.000 -0.005 0.000 1.545 251 I HN 0.266 nan 8.210 nan 0.000 0.557 252 G N 1.662 110.514 108.800 0.088 0.000 2.570 252 G HA2 0.342 4.303 3.960 0.002 0.000 0.276 252 G HA3 0.342 4.303 3.960 0.002 0.000 0.276 252 G C -0.050 174.924 174.900 0.124 0.000 1.346 252 G CA -0.408 44.742 45.100 0.083 0.000 1.034 252 G HN 0.430 nan 8.290 nan 0.000 0.512 253 R N 0.000 120.550 120.500 0.083 0.000 2.786 253 R HA 0.000 4.341 4.340 0.002 0.000 0.208 253 R CA 0.000 56.146 56.100 0.076 0.000 0.921 253 R CB 0.000 30.332 30.300 0.054 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535