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 2a5z_1_A DATA FIRST_RESID 24 DATA SEQUENCE TTPGLXSPSE KLKLSTLTTS IATSDFYASY DFXXHSIGLT SANNISLLST DATA SEQUENCE GNISLQNILS EGNHFGVQPI VSSTTANASF LAGXLXAIFP KESELEVTVY DATA SEQUENCE FKTPSAFNPA QLTVIGSTSI GLGISDRSGL IIENGNAFGG IVKASAATET DATA SEQUENCE GSTYALSTST WYICKFKXLT DDRFKVTLYS DSGTQLYSYT STAAXFRADN DATA SEQUENCE ATAHIGFKTQ CKTATAGISL ISIDLIEFKA KVSATRAKV 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.697 174.700 -0.004 0.000 1.109 24 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 24 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 25 T N 1.763 116.314 114.554 -0.005 0.000 2.823 25 T HA 0.753 5.104 4.350 0.001 0.000 0.279 25 T C -2.925 171.772 174.700 -0.005 0.000 0.998 25 T CA -1.355 60.742 62.100 -0.005 0.000 0.994 25 T CB 0.991 69.856 68.868 -0.005 0.000 0.960 25 T HN 0.028 nan 8.240 nan 0.000 0.448 26 P HA 0.562 nan 4.420 nan 0.000 0.268 26 P C 0.255 177.551 177.300 -0.005 0.000 1.204 26 P CA -0.033 63.064 63.100 -0.005 0.000 0.768 26 P CB 0.581 32.278 31.700 -0.004 0.000 0.842 27 G N 0.713 109.509 108.800 -0.006 0.000 2.815 27 G HA2 0.502 4.463 3.960 0.001 0.000 0.305 27 G HA3 0.502 4.463 3.960 0.001 0.000 0.305 27 G C -1.147 173.748 174.900 -0.008 0.000 1.277 27 G CA -0.753 44.343 45.100 -0.007 0.000 0.795 27 G HN 0.381 nan 8.290 nan 0.000 0.528 31 P HA -0.047 nan 4.420 nan 0.000 0.220 31 P C 1.587 178.867 177.300 -0.033 0.000 1.148 31 P CA 1.712 64.795 63.100 -0.028 0.000 0.803 31 P CB -0.036 31.648 31.700 -0.026 0.000 0.782 32 S N -0.670 115.010 115.700 -0.033 0.000 2.395 32 S HA -0.098 4.373 4.470 0.001 0.000 0.225 32 S C 1.899 176.476 174.600 -0.038 0.000 1.027 32 S CA 0.727 58.904 58.200 -0.038 0.000 0.965 32 S CB -0.960 62.217 63.200 -0.038 0.000 0.812 32 S HN 0.145 nan 8.310 nan 0.000 0.482 33 E N 1.837 122.017 120.200 -0.032 0.000 2.077 33 E HA -0.189 4.162 4.350 0.001 0.000 0.193 33 E C 2.058 178.638 176.600 -0.035 0.000 0.989 33 E CA 1.577 57.959 56.400 -0.030 0.000 0.800 33 E CB -0.179 29.506 29.700 -0.025 0.000 0.746 33 E HN 0.838 nan 8.360 nan 0.000 0.452 34 K N 1.043 121.421 120.400 -0.035 0.000 2.211 34 K HA -0.117 4.204 4.320 0.001 0.000 0.203 34 K C 1.916 178.484 176.600 -0.053 0.000 1.050 34 K CA 0.969 57.232 56.287 -0.040 0.000 0.945 34 K CB -0.235 32.245 32.500 -0.034 0.000 0.732 34 K HN 0.084 nan 8.250 nan 0.000 0.451 35 L N 0.744 121.935 121.223 -0.053 0.000 2.109 35 L HA -0.038 4.302 4.340 0.001 0.000 0.207 35 L C 2.271 179.097 176.870 -0.073 0.000 1.086 35 L CA 1.325 56.127 54.840 -0.064 0.000 0.760 35 L CB -0.136 41.890 42.059 -0.056 0.000 0.910 35 L HN 0.187 nan 8.230 nan 0.000 0.437 36 K N -0.359 120.006 120.400 -0.058 0.000 2.032 36 K HA -0.200 4.120 4.320 0.001 0.000 0.209 36 K C 2.047 178.609 176.600 -0.063 0.000 1.048 36 K CA 1.510 57.766 56.287 -0.051 0.000 0.927 36 K CB -0.271 32.207 32.500 -0.036 0.000 0.712 36 K HN 0.311 nan 8.250 nan 0.000 0.441 37 L N 1.059 122.245 121.223 -0.062 0.000 2.141 37 L HA -0.176 4.164 4.340 0.001 0.000 0.209 37 L C 2.589 179.392 176.870 -0.112 0.000 1.094 37 L CA 1.239 56.039 54.840 -0.067 0.000 0.763 37 L CB -0.454 41.576 42.059 -0.050 0.000 0.908 37 L HN 0.287 nan 8.230 nan 0.000 0.437 38 S N -1.468 114.149 115.700 -0.139 0.000 2.419 38 S HA -0.144 4.327 4.470 0.001 0.000 0.233 38 S C 1.603 175.944 174.600 -0.432 0.000 1.016 38 S CA 1.334 59.405 58.200 -0.216 0.000 0.974 38 S CB -0.616 62.482 63.200 -0.170 0.000 0.786 38 S HN 0.539 nan 8.310 nan 0.000 0.492 39 T N -0.767 113.564 114.554 -0.372 0.000 3.215 39 T HA 0.460 4.810 4.350 0.001 0.000 0.271 39 T C 0.032 174.664 174.700 -0.114 0.000 1.012 39 T CA -0.668 61.118 62.100 -0.524 0.000 0.899 39 T CB -0.306 68.444 68.868 -0.198 0.000 1.089 39 T HN 0.264 nan 8.240 nan 0.000 0.552 40 L N 3.427 124.594 121.223 -0.093 0.000 2.462 40 L HA 0.317 4.658 4.340 0.001 0.000 0.272 40 L C 0.071 177.005 176.870 0.107 0.000 1.166 40 L CA 0.497 55.348 54.840 0.017 0.000 0.880 40 L CB 0.186 42.234 42.059 -0.017 0.000 1.142 40 L HN 0.178 nan 8.230 nan 0.000 0.473 41 T N 4.079 118.699 114.554 0.110 0.000 2.853 41 T HA 0.057 4.408 4.350 0.001 0.000 0.298 41 T C 0.389 175.062 174.700 -0.045 0.000 0.978 41 T CA -0.126 61.998 62.100 0.041 0.000 1.152 41 T CB -0.246 68.640 68.868 0.029 0.000 0.914 41 T HN 0.763 nan 8.240 nan 0.000 0.539 42 T N 3.654 118.099 114.554 -0.182 0.000 2.871 42 T HA 0.096 4.446 4.350 0.001 0.000 0.296 42 T C 1.505 176.184 174.700 -0.036 0.000 0.998 42 T CA -0.148 61.868 62.100 -0.141 0.000 1.162 42 T CB 0.428 69.123 68.868 -0.289 0.000 0.947 42 T HN 0.791 nan 8.240 nan 0.000 0.536 43 S N 3.932 119.634 115.700 0.003 0.000 2.612 43 S HA 0.273 4.744 4.470 0.001 0.000 0.193 43 S C 0.640 175.264 174.600 0.041 0.000 0.898 43 S CA -0.323 57.891 58.200 0.023 0.000 0.872 43 S CB -0.033 63.177 63.200 0.016 0.000 0.843 43 S HN 0.607 nan 8.310 nan 0.000 0.611 44 I N 2.856 123.447 120.570 0.035 0.000 2.315 44 I HA 0.516 4.687 4.170 0.001 0.000 0.291 44 I C 0.271 176.422 176.117 0.056 0.000 1.006 44 I CA -0.738 60.587 61.300 0.041 0.000 1.265 44 I CB 1.202 39.219 38.000 0.028 0.000 1.387 44 I HN 0.432 nan 8.210 nan 0.000 0.475 45 A N 5.052 127.920 122.820 0.080 0.000 2.388 45 A HA 0.543 4.863 4.320 0.001 0.000 0.257 45 A C 0.599 178.228 177.584 0.074 0.000 1.095 45 A CA -0.024 52.075 52.037 0.105 0.000 0.791 45 A CB 0.525 19.617 19.000 0.152 0.000 1.029 45 A HN 0.834 nan 8.150 nan 0.000 0.489 46 T N 0.498 115.097 114.554 0.075 0.000 3.393 46 T HA 0.057 4.407 4.350 0.001 0.000 0.231 46 T C 2.019 176.760 174.700 0.069 0.000 0.983 46 T CA 0.922 63.058 62.100 0.059 0.000 1.272 46 T CB -0.340 68.554 68.868 0.043 0.000 1.214 46 T HN 0.919 nan 8.240 nan 0.000 0.368 47 S N 1.506 117.251 115.700 0.074 0.000 2.514 47 S HA 0.221 4.692 4.470 0.001 0.000 0.223 47 S C 0.074 174.741 174.600 0.111 0.000 1.046 47 S CA 0.112 58.359 58.200 0.078 0.000 0.914 47 S CB -0.141 63.095 63.200 0.061 0.000 0.807 47 S HN 0.629 nan 8.310 nan 0.000 0.497 48 D N -0.424 120.058 120.400 0.136 0.000 2.579 48 D HA 0.589 5.230 4.640 0.001 0.000 0.257 48 D C -1.320 175.147 176.300 0.278 0.000 1.176 48 D CA -0.837 53.280 54.000 0.194 0.000 0.914 48 D CB 0.538 41.432 40.800 0.157 0.000 1.431 48 D HN 0.136 nan 8.370 nan 0.000 0.454 49 F N 0.308 120.377 119.950 0.198 0.000 2.520 49 F HA 0.664 5.192 4.527 0.001 0.000 0.322 49 F C -1.891 174.092 175.800 0.305 0.000 1.103 49 F CA -0.872 57.271 58.000 0.238 0.000 0.926 49 F CB 1.714 40.897 39.000 0.305 0.000 1.154 49 F HN 0.429 nan 8.300 nan 0.000 0.453 50 Y N 4.049 123.947 120.300 -0.670 0.000 2.470 50 Y HA 0.767 5.317 4.550 0.001 0.000 0.341 50 Y C -1.589 173.946 175.900 -0.608 0.000 1.021 50 Y CA -0.730 57.136 58.100 -0.389 0.000 1.025 50 Y CB 1.832 40.211 38.460 -0.135 0.000 1.266 50 Y HN 0.898 nan 8.280 nan 0.000 0.448 51 A N 3.145 125.512 122.820 -0.755 0.000 2.547 51 A HA 0.814 5.134 4.320 0.001 0.000 0.297 51 A C -1.414 175.981 177.584 -0.314 0.000 1.056 51 A CA -0.122 51.707 52.037 -0.347 0.000 0.688 51 A CB 1.279 20.286 19.000 0.012 0.000 1.282 51 A HN 1.144 nan 8.150 nan 0.000 0.400 52 S N 0.406 116.074 115.700 -0.053 0.000 2.556 52 S HA 0.777 5.247 4.470 0.001 0.000 0.271 52 S C -1.464 173.274 174.600 0.231 0.000 1.135 52 S CA -0.624 57.635 58.200 0.098 0.000 0.858 52 S CB 1.598 64.877 63.200 0.131 0.000 1.114 52 S HN 1.691 nan 8.310 nan 0.000 0.468 53 Y N 1.027 121.373 120.300 0.076 0.000 2.396 53 Y HA 0.522 5.073 4.550 0.001 0.000 0.332 53 Y C -0.621 175.277 175.900 -0.005 0.000 1.034 53 Y CA -1.064 57.002 58.100 -0.057 0.000 1.057 53 Y CB 2.194 40.507 38.460 -0.245 0.000 1.220 53 Y HN 0.856 nan 8.280 nan 0.000 0.440 54 D N 5.132 125.139 120.400 -0.655 0.000 2.363 54 D HA 0.154 4.794 4.640 0.001 0.000 0.214 54 D C -0.277 175.748 176.300 -0.458 0.000 1.093 54 D CA 0.418 54.221 54.000 -0.328 0.000 0.837 54 D CB -0.131 40.610 40.800 -0.099 0.000 0.948 54 D HN 0.517 nan 8.370 nan 0.000 0.507 59 S N 4.504 120.054 115.700 -0.251 0.000 2.540 59 S HA 0.222 4.693 4.470 0.001 0.000 0.218 59 S C 0.585 175.058 174.600 -0.213 0.000 0.977 59 S CA -0.416 57.700 58.200 -0.140 0.000 0.918 59 S CB 0.197 63.380 63.200 -0.028 0.000 0.806 59 S HN 0.446 nan 8.310 nan 0.000 0.496 60 I N 3.176 123.468 120.570 -0.463 0.000 2.581 60 I HA 0.227 4.398 4.170 0.001 0.000 0.285 60 I C 1.586 177.627 176.117 -0.126 0.000 1.129 60 I CA 1.311 62.453 61.300 -0.264 0.000 1.397 60 I CB -0.806 37.041 38.000 -0.255 0.000 1.399 60 I HN 0.553 nan 8.210 nan 0.000 0.537 61 G N 5.524 114.296 108.800 -0.047 0.000 2.168 61 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 61 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 61 G C 0.019 174.917 174.900 -0.003 0.000 0.997 61 G CA -0.150 44.944 45.100 -0.009 0.000 0.708 61 G HN 0.541 nan 8.290 nan 0.000 0.520 62 L N 1.951 123.172 121.223 -0.004 0.000 2.268 62 L HA 0.669 5.009 4.340 0.001 0.000 0.289 62 L C 1.525 178.412 176.870 0.028 0.000 1.064 62 L CA 0.799 55.640 54.840 0.002 0.000 0.824 62 L CB 0.956 43.015 42.059 -0.000 0.000 1.202 62 L HN 0.323 nan 8.230 nan 0.000 0.433 63 T N -0.868 113.687 114.554 0.002 0.000 3.054 63 T HA 0.347 4.697 4.350 0.001 0.000 0.255 63 T C 0.387 175.069 174.700 -0.029 0.000 1.035 63 T CA 0.344 62.447 62.100 0.006 0.000 0.941 63 T CB -0.183 68.684 68.868 -0.002 0.000 1.026 63 T HN 0.628 nan 8.240 nan 0.000 0.533 64 S N -0.308 115.348 115.700 -0.073 0.000 2.578 64 S HA 0.768 5.239 4.470 0.001 0.000 0.272 64 S C -1.641 172.821 174.600 -0.229 0.000 1.145 64 S CA -0.652 57.474 58.200 -0.123 0.000 0.835 64 S CB 1.376 64.530 63.200 -0.077 0.000 1.104 64 S HN 1.092 nan 8.310 nan 0.000 0.458 65 A N 1.552 124.180 122.820 -0.320 0.000 2.513 65 A HA 0.770 5.091 4.320 0.001 0.000 0.296 65 A C -0.379 177.065 177.584 -0.234 0.000 1.052 65 A CA -0.769 51.024 52.037 -0.406 0.000 0.714 65 A CB 0.463 18.851 19.000 -1.021 0.000 1.279 65 A HN 1.468 nan 8.150 nan 0.000 0.397 66 N N 2.237 120.876 118.700 -0.102 0.000 2.725 66 N HA -0.213 4.527 4.740 0.001 0.000 0.251 66 N C 0.377 175.888 175.510 0.002 0.000 1.031 66 N CA 1.526 54.567 53.050 -0.014 0.000 0.720 66 N CB -1.013 37.506 38.487 0.053 0.000 0.930 66 N HN 0.902 nan 8.380 nan 0.000 0.543 67 N N -2.788 115.909 118.700 -0.007 0.000 2.967 67 N HA -0.224 4.517 4.740 0.001 0.000 0.218 67 N C -0.113 175.379 175.510 -0.030 0.000 0.870 67 N CA 1.505 54.570 53.050 0.024 0.000 1.030 67 N CB -1.174 37.408 38.487 0.158 0.000 1.027 67 N HN 0.632 nan 8.380 nan 0.000 0.603 68 I N 1.548 122.086 120.570 -0.054 0.000 2.365 68 I HA 0.174 4.345 4.170 0.001 0.000 0.291 68 I C 0.433 176.524 176.117 -0.042 0.000 1.004 68 I CA -0.275 60.986 61.300 -0.064 0.000 1.311 68 I CB 1.399 39.422 38.000 0.038 0.000 1.401 68 I HN -0.082 nan 8.210 nan 0.000 0.491 69 S N 7.085 122.793 115.700 0.014 0.000 2.549 69 S HA 0.436 4.907 4.470 0.001 0.000 0.279 69 S C -0.168 174.421 174.600 -0.017 0.000 1.321 69 S CA -0.436 57.775 58.200 0.019 0.000 1.054 69 S CB 0.409 63.675 63.200 0.109 0.000 0.899 69 S HN 0.361 nan 8.310 nan 0.000 0.497 70 L N 4.068 125.266 121.223 -0.042 0.000 2.417 70 L HA 0.429 4.770 4.340 0.001 0.000 0.259 70 L C -1.115 175.730 176.870 -0.041 0.000 1.023 70 L CA -0.188 54.641 54.840 -0.018 0.000 0.901 70 L CB 0.262 42.438 42.059 0.195 0.000 1.227 70 L HN 0.404 nan 8.230 nan 0.000 0.454 71 L N 1.743 122.802 121.223 -0.274 0.000 2.280 71 L HA 0.501 4.842 4.340 0.001 0.000 0.287 71 L C 0.077 176.905 176.870 -0.070 0.000 1.023 71 L CA -0.174 54.570 54.840 -0.160 0.000 0.819 71 L CB 1.784 43.701 42.059 -0.237 0.000 1.212 71 L HN 0.424 nan 8.230 nan 0.000 0.420 72 S N 1.391 117.149 115.700 0.098 0.000 2.489 72 S HA 0.747 5.218 4.470 0.001 0.000 0.291 72 S C 0.049 174.685 174.600 0.061 0.000 1.151 72 S CA -0.642 57.658 58.200 0.167 0.000 1.082 72 S CB 1.711 65.031 63.200 0.199 0.000 1.019 72 S HN 0.729 nan 8.310 nan 0.000 0.492 73 T N -1.666 112.918 114.554 0.050 0.000 2.883 73 T HA 0.711 5.062 4.350 0.001 0.000 0.296 73 T C 0.638 175.351 174.700 0.022 0.000 1.117 73 T CA -0.242 61.868 62.100 0.017 0.000 1.006 73 T CB 1.233 70.093 68.868 -0.013 0.000 1.191 73 T HN 1.198 nan 8.240 nan 0.000 0.508 74 G N 1.613 110.419 108.800 0.010 0.000 2.225 74 G HA2 -0.360 3.601 3.960 0.001 0.000 0.267 74 G HA3 -0.360 3.601 3.960 0.001 0.000 0.267 74 G C 0.441 175.350 174.900 0.015 0.000 1.024 74 G CA 0.536 45.641 45.100 0.008 0.000 0.784 74 G HN 1.488 nan 8.290 nan 0.000 0.507 75 N N -1.968 116.744 118.700 0.020 0.000 2.725 75 N HA -0.218 4.522 4.740 0.001 0.000 0.249 75 N C 0.614 176.139 175.510 0.026 0.000 1.103 75 N CA 0.826 53.889 53.050 0.021 0.000 0.707 75 N CB -0.677 37.818 38.487 0.013 0.000 1.043 75 N HN 0.950 nan 8.380 nan 0.000 0.553 76 I N 1.089 121.683 120.570 0.041 0.000 2.880 76 I HA -0.096 4.075 4.170 0.001 0.000 0.296 76 I C 0.677 176.812 176.117 0.031 0.000 1.220 76 I CA 0.925 62.254 61.300 0.047 0.000 1.435 76 I CB 0.807 38.862 38.000 0.092 0.000 1.339 76 I HN 0.135 nan 8.210 nan 0.000 0.583 77 S N 7.649 123.358 115.700 0.014 0.000 2.464 77 S HA 0.429 4.899 4.470 0.001 0.000 0.313 77 S C -0.428 174.155 174.600 -0.029 0.000 1.078 77 S CA -0.833 57.365 58.200 -0.004 0.000 1.096 77 S CB -0.360 62.837 63.200 -0.005 0.000 1.032 77 S HN 0.469 nan 8.310 nan 0.000 0.498 78 L N 5.536 126.730 121.223 -0.048 0.000 2.325 78 L HA 0.304 4.645 4.340 0.001 0.000 0.284 78 L C 0.765 177.594 176.870 -0.067 0.000 1.089 78 L CA -0.695 54.086 54.840 -0.099 0.000 0.836 78 L CB 0.482 42.461 42.059 -0.134 0.000 1.184 78 L HN 0.512 nan 8.230 nan 0.000 0.444 79 Q N 2.234 121.994 119.800 -0.066 0.000 2.407 79 Q HA 0.174 4.515 4.340 0.001 0.000 0.214 79 Q C -0.246 175.737 176.000 -0.029 0.000 1.043 79 Q CA -0.430 55.350 55.803 -0.039 0.000 0.983 79 Q CB 0.456 29.172 28.738 -0.037 0.000 1.211 79 Q HN 0.481 nan 8.270 nan 0.000 0.564 80 N N 0.193 118.888 118.700 -0.008 0.000 2.454 80 N HA 0.007 4.747 4.740 0.001 0.000 0.254 80 N C -0.180 175.334 175.510 0.007 0.000 1.228 80 N CA -0.178 52.878 53.050 0.011 0.000 0.900 80 N CB 0.387 38.886 38.487 0.020 0.000 1.089 80 N HN 0.312 nan 8.380 nan 0.000 0.449 81 I N 3.227 123.809 120.570 0.021 0.000 2.710 81 I HA 0.037 4.207 4.170 0.001 0.000 0.286 81 I C 0.202 176.323 176.117 0.007 0.000 1.181 81 I CA 0.255 61.562 61.300 0.013 0.000 1.430 81 I CB -0.675 37.339 38.000 0.023 0.000 1.367 81 I HN 0.420 nan 8.210 nan 0.000 0.577 82 L N 3.660 124.885 121.223 0.003 0.000 2.397 82 L HA 0.780 5.120 4.340 0.001 0.000 0.251 82 L C -0.313 176.563 176.870 0.011 0.000 1.064 82 L CA -0.604 54.245 54.840 0.015 0.000 0.859 82 L CB 1.580 43.660 42.059 0.035 0.000 1.468 82 L HN 0.333 nan 8.230 nan 0.000 0.411 83 S N -0.907 114.814 115.700 0.035 0.000 2.600 83 S HA 0.756 5.227 4.470 0.001 0.000 0.300 83 S C -1.204 173.454 174.600 0.097 0.000 1.087 83 S CA -0.558 57.678 58.200 0.060 0.000 0.965 83 S CB 1.731 64.981 63.200 0.082 0.000 1.089 83 S HN 0.703 nan 8.310 nan 0.000 0.496 84 E N 0.470 120.738 120.200 0.114 0.000 2.378 84 E HA 0.470 4.821 4.350 0.001 0.000 0.282 84 E C 0.451 177.101 176.600 0.083 0.000 0.910 84 E CA 0.059 56.543 56.400 0.139 0.000 0.816 84 E CB 0.613 30.478 29.700 0.276 0.000 1.359 84 E HN 0.869 nan 8.360 nan 0.000 0.397 85 G N 4.685 113.513 108.800 0.047 0.000 2.629 85 G HA2 -0.403 3.557 3.960 0.001 0.000 0.313 85 G HA3 -0.403 3.557 3.960 0.001 0.000 0.313 85 G C 0.652 175.500 174.900 -0.086 0.000 1.217 85 G CA 0.515 45.606 45.100 -0.015 0.000 0.994 85 G HN 0.627 nan 8.290 nan 0.000 0.549 86 N N 1.515 120.082 118.700 -0.221 0.000 2.336 86 N HA 0.034 4.775 4.740 0.001 0.000 0.189 86 N C 0.062 175.306 175.510 -0.442 0.000 1.113 86 N CA 0.218 53.084 53.050 -0.307 0.000 0.858 86 N CB 0.006 38.288 38.487 -0.343 0.000 0.970 86 N HN 0.556 nan 8.380 nan 0.000 0.471 87 H N 0.578 119.453 119.070 -0.324 0.000 3.118 87 H HA 0.013 4.570 4.556 0.001 0.000 0.266 87 H C -0.503 174.742 175.328 -0.138 0.000 1.465 87 H CA -0.187 55.610 56.048 -0.419 0.000 1.460 87 H CB -0.750 28.436 29.762 -0.960 0.000 1.661 87 H HN 0.069 nan 8.280 nan 0.000 0.516 88 F N 2.332 122.191 119.950 -0.151 0.000 2.421 88 F HA 0.393 4.920 4.527 0.001 0.000 0.358 88 F C 0.719 176.494 175.800 -0.042 0.000 1.115 88 F CA -0.120 57.829 58.000 -0.085 0.000 1.160 88 F CB 0.669 39.604 39.000 -0.109 0.000 1.123 88 F HN 0.681 nan 8.300 nan 0.000 0.508 89 G N 4.795 113.298 108.800 -0.495 0.000 3.115 89 G HA2 0.034 3.995 3.960 0.001 0.000 0.291 89 G HA3 0.034 3.995 3.960 0.001 0.000 0.291 89 G C -1.703 173.139 174.900 -0.097 0.000 1.012 89 G CA -0.356 44.500 45.100 -0.406 0.000 0.929 89 G HN 0.972 nan 8.290 nan 0.000 0.413 90 V N 2.934 122.835 119.914 -0.021 0.000 2.638 90 V HA 0.664 4.785 4.120 0.001 0.000 0.306 90 V C 0.109 176.196 176.094 -0.011 0.000 1.052 90 V CA -0.826 61.500 62.300 0.044 0.000 0.885 90 V CB 2.031 33.965 31.823 0.185 0.000 0.999 90 V HN 0.921 nan 8.190 nan 0.000 0.424 91 Q N 6.706 126.435 119.800 -0.119 0.000 2.466 91 Q HA 0.478 4.818 4.340 0.001 0.000 0.242 91 Q C -2.757 173.136 176.000 -0.178 0.000 1.046 91 Q CA -1.819 53.889 55.803 -0.159 0.000 0.841 91 Q CB 1.683 30.273 28.738 -0.248 0.000 1.193 91 Q HN 0.440 nan 8.270 nan 0.000 0.508 92 P HA 0.304 nan 4.420 nan 0.000 0.278 92 P C -0.852 176.386 177.300 -0.103 0.000 1.238 92 P CA -0.115 62.928 63.100 -0.096 0.000 0.794 92 P CB 0.968 32.629 31.700 -0.066 0.000 0.955 93 I N 1.404 121.933 120.570 -0.068 0.000 2.533 93 I HA 0.425 4.595 4.170 0.001 0.000 0.290 93 I C -0.738 175.369 176.117 -0.016 0.000 1.056 93 I CA -0.913 60.358 61.300 -0.048 0.000 1.057 93 I CB 2.372 40.371 38.000 -0.000 0.000 1.240 93 I HN -0.030 nan 8.210 nan 0.000 0.423 94 V N 3.625 123.532 119.914 -0.012 0.000 2.876 94 V HA 0.433 4.554 4.120 0.001 0.000 0.312 94 V C 0.105 176.202 176.094 0.005 0.000 1.085 94 V CA -0.757 61.539 62.300 -0.005 0.000 0.945 94 V CB 2.332 34.148 31.823 -0.013 0.000 1.017 94 V HN 0.888 nan 8.190 nan 0.000 0.428 95 S N 2.905 118.609 115.700 0.006 0.000 2.576 95 S HA 0.477 4.948 4.470 0.001 0.000 0.272 95 S C 0.254 174.858 174.600 0.006 0.000 1.352 95 S CA 0.134 58.339 58.200 0.009 0.000 1.021 95 S CB 1.048 64.252 63.200 0.006 0.000 0.887 95 S HN 1.239 nan 8.310 nan 0.000 0.542 96 S N 0.001 115.705 115.700 0.007 0.000 2.801 96 S HA 0.542 5.013 4.470 0.001 0.000 0.312 96 S C 0.849 175.451 174.600 0.003 0.000 1.112 96 S CA -0.124 58.080 58.200 0.006 0.000 0.943 96 S CB 0.414 63.619 63.200 0.009 0.000 1.269 96 S HN 1.104 nan 8.310 nan 0.000 0.558 97 T N -1.598 112.957 114.554 0.003 0.000 3.169 97 T HA 0.233 4.584 4.350 0.001 0.000 0.250 97 T C 0.193 174.893 174.700 0.000 0.000 1.111 97 T CA -0.016 62.084 62.100 0.001 0.000 1.010 97 T CB -0.815 68.053 68.868 0.001 0.000 0.984 97 T HN 0.521 nan 8.240 nan 0.000 0.537 98 T N 2.851 117.405 114.554 0.001 0.000 2.771 98 T HA 0.690 5.040 4.350 0.001 0.000 0.281 98 T C 0.294 174.992 174.700 -0.003 0.000 0.982 98 T CA -0.652 61.447 62.100 -0.001 0.000 0.978 98 T CB 1.269 70.137 68.868 0.000 0.000 0.930 98 T HN 0.492 nan 8.240 nan 0.000 0.447 99 A N 3.538 126.355 122.820 -0.006 0.000 2.498 99 A HA 0.413 4.733 4.320 0.001 0.000 0.239 99 A C 1.063 178.639 177.584 -0.013 0.000 1.068 99 A CA -0.328 51.703 52.037 -0.009 0.000 0.766 99 A CB -0.239 18.754 19.000 -0.011 0.000 1.003 99 A HN 0.944 nan 8.150 nan 0.000 0.497 100 N N -1.521 117.169 118.700 -0.017 0.000 2.909 100 N HA -0.183 4.557 4.740 0.001 0.000 0.242 100 N C 0.326 175.824 175.510 -0.021 0.000 0.975 100 N CA 1.230 54.266 53.050 -0.025 0.000 0.921 100 N CB -2.086 36.384 38.487 -0.030 0.000 1.112 100 N HN 1.378 nan 8.380 nan 0.000 0.581 101 A N 0.763 123.577 122.820 -0.009 0.000 2.565 101 A HA 0.424 4.745 4.320 0.001 0.000 0.237 101 A C 0.905 178.493 177.584 0.007 0.000 1.053 101 A CA 1.086 53.125 52.037 0.003 0.000 0.755 101 A CB 0.196 19.203 19.000 0.012 0.000 0.980 101 A HN 0.828 nan 8.150 nan 0.000 0.506 102 S N 1.084 116.797 115.700 0.022 0.000 2.570 102 S HA 0.704 5.174 4.470 0.001 0.000 0.270 102 S C -1.015 173.655 174.600 0.117 0.000 1.149 102 S CA -0.645 57.572 58.200 0.029 0.000 0.837 102 S CB 1.164 64.339 63.200 -0.042 0.000 1.124 102 S HN 1.277 nan 8.310 nan 0.000 0.465 103 F N 1.799 121.739 119.950 -0.016 0.000 2.482 103 F HA 0.770 5.297 4.527 0.001 0.000 0.331 103 F C -1.214 174.606 175.800 0.034 0.000 1.115 103 F CA -1.057 56.970 58.000 0.045 0.000 0.955 103 F CB 1.399 40.472 39.000 0.121 0.000 1.136 103 F HN 0.789 nan 8.300 nan 0.000 0.452 104 L N 6.037 126.831 121.223 -0.715 0.000 2.349 104 L HA 0.812 5.153 4.340 0.001 0.000 0.278 104 L C -1.206 175.322 176.870 -0.570 0.000 0.996 104 L CA -0.593 53.953 54.840 -0.489 0.000 0.825 104 L CB 1.496 43.376 42.059 -0.298 0.000 1.243 104 L HN 0.809 nan 8.230 nan 0.000 0.412 105 A N 3.934 126.693 122.820 -0.102 0.000 2.273 105 A HA 0.860 5.181 4.320 0.001 0.000 0.320 105 A C -0.088 177.705 177.584 0.349 0.000 1.358 105 A CA 0.204 52.362 52.037 0.202 0.000 0.910 105 A CB 0.749 20.130 19.000 0.635 0.000 1.159 105 A HN 0.875 nan 8.150 nan 0.000 0.526 111 I N -2.907 117.403 120.570 -0.433 0.000 3.428 111 I HA 0.369 4.539 4.170 0.001 0.000 0.286 111 I C 0.059 175.760 176.117 -0.694 0.000 1.287 111 I CA 0.595 61.515 61.300 -0.633 0.000 1.396 111 I CB -0.071 37.381 38.000 -0.914 0.000 1.062 111 I HN 0.062 nan 8.210 nan 0.000 0.471 112 F N 4.126 123.986 119.950 -0.150 0.000 2.449 112 F HA 0.547 5.074 4.527 0.001 0.000 0.329 112 F C -2.212 173.561 175.800 -0.045 0.000 1.245 112 F CA -3.357 54.588 58.000 -0.092 0.000 1.193 112 F CB -0.187 38.765 39.000 -0.079 0.000 1.425 112 F HN -0.064 nan 8.300 nan 0.000 0.544 113 P HA 0.076 nan 4.420 nan 0.000 0.274 113 P C 0.801 178.161 177.300 0.099 0.000 1.260 113 P CA -0.369 62.772 63.100 0.068 0.000 0.793 113 P CB 1.134 32.853 31.700 0.032 0.000 1.048 114 K N 0.599 121.044 120.400 0.075 0.000 2.160 114 K HA -0.212 4.109 4.320 0.001 0.000 0.206 114 K C 1.158 177.803 176.600 0.076 0.000 1.047 114 K CA 1.838 58.172 56.287 0.079 0.000 0.930 114 K CB -0.565 31.972 32.500 0.062 0.000 0.720 114 K HN 0.236 nan 8.250 nan 0.000 0.450 115 E N 1.719 121.959 120.200 0.066 0.000 2.204 115 E HA -0.147 4.203 4.350 0.001 0.000 0.194 115 E C 2.115 178.765 176.600 0.084 0.000 0.989 115 E CA 1.474 57.912 56.400 0.063 0.000 0.824 115 E CB -0.165 29.566 29.700 0.051 0.000 0.756 115 E HN 0.593 nan 8.360 nan 0.000 0.477 116 S N 0.669 116.437 115.700 0.112 0.000 2.447 116 S HA -0.220 4.251 4.470 0.001 0.000 0.233 116 S C 0.993 175.672 174.600 0.132 0.000 1.006 116 S CA 0.939 59.230 58.200 0.153 0.000 0.957 116 S CB -0.201 63.147 63.200 0.247 0.000 0.773 116 S HN 0.355 nan 8.310 nan 0.000 0.507 117 E N -0.464 119.801 120.200 0.108 0.000 2.416 117 E HA -0.198 4.152 4.350 0.001 0.000 0.249 117 E C -0.480 176.170 176.600 0.083 0.000 1.124 117 E CA 0.256 56.708 56.400 0.087 0.000 0.732 117 E CB -1.804 27.941 29.700 0.076 0.000 1.286 117 E HN 0.671 nan 8.360 nan 0.000 0.394 118 L N 1.299 122.566 121.223 0.072 0.000 2.525 118 L HA 0.101 4.442 4.340 0.001 0.000 0.278 118 L C 0.138 177.046 176.870 0.063 0.000 1.218 118 L CA 1.151 55.981 54.840 -0.015 0.000 0.878 118 L CB 0.810 42.740 42.059 -0.215 0.000 1.127 118 L HN 0.235 nan 8.230 nan 0.000 0.492 119 E N 4.207 124.432 120.200 0.043 0.000 2.191 119 E HA 0.504 4.854 4.350 0.001 0.000 0.263 119 E C -1.757 174.844 176.600 0.001 0.000 0.881 119 E CA -0.828 55.620 56.400 0.080 0.000 0.757 119 E CB 1.510 31.262 29.700 0.086 0.000 1.147 119 E HN 0.524 nan 8.360 nan 0.000 0.414 120 V N 3.839 123.758 119.914 0.010 0.000 2.417 120 V HA 0.393 4.514 4.120 0.001 0.000 0.291 120 V C -0.246 175.820 176.094 -0.045 0.000 1.024 120 V CA -0.592 61.585 62.300 -0.206 0.000 0.861 120 V CB 1.756 33.366 31.823 -0.356 0.000 0.985 120 V HN 0.730 nan 8.190 nan 0.000 0.436 121 T N 4.311 118.828 114.554 -0.062 0.000 2.792 121 T HA 0.659 5.010 4.350 0.001 0.000 0.280 121 T C -0.517 174.241 174.700 0.097 0.000 0.990 121 T CA -0.454 61.674 62.100 0.047 0.000 0.960 121 T CB 1.668 70.594 68.868 0.096 0.000 0.939 121 T HN 0.369 nan 8.240 nan 0.000 0.439 122 V N 3.721 123.710 119.914 0.124 0.000 2.531 122 V HA 0.423 4.544 4.120 0.001 0.000 0.301 122 V C -1.294 174.950 176.094 0.251 0.000 1.034 122 V CA -1.088 61.355 62.300 0.237 0.000 0.865 122 V CB 1.238 33.207 31.823 0.243 0.000 0.995 122 V HN 0.860 nan 8.190 nan 0.000 0.424 123 Y N 5.751 126.213 120.300 0.269 0.000 2.353 123 Y HA 0.701 5.252 4.550 0.001 0.000 0.340 123 Y C -0.050 176.084 175.900 0.391 0.000 0.972 123 Y CA -0.575 57.700 58.100 0.292 0.000 1.157 123 Y CB 1.244 39.837 38.460 0.222 0.000 1.157 123 Y HN 0.715 nan 8.280 nan 0.000 0.495 124 F N 0.484 120.672 119.950 0.397 0.000 2.626 124 F HA 0.740 5.268 4.527 0.001 0.000 0.311 124 F C -1.506 174.245 175.800 -0.082 0.000 1.088 124 F CA -1.615 56.477 58.000 0.153 0.000 0.949 124 F CB 1.842 40.877 39.000 0.059 0.000 1.322 124 F HN 0.155 nan 8.300 nan 0.000 0.461 125 K N 1.865 122.046 120.400 -0.364 0.000 2.376 125 K HA 0.428 4.749 4.320 0.001 0.000 0.257 125 K C -0.756 175.725 176.600 -0.200 0.000 0.939 125 K CA -0.621 55.194 56.287 -0.787 0.000 0.809 125 K CB 1.814 33.252 32.500 -1.769 0.000 1.121 125 K HN 0.981 nan 8.250 nan 0.000 0.425 126 T N 1.923 116.460 114.554 -0.029 0.000 2.898 126 T HA 0.287 4.637 4.350 0.001 0.000 0.301 126 T C -2.099 172.508 174.700 -0.155 0.000 1.049 126 T CA -1.272 60.882 62.100 0.090 0.000 1.095 126 T CB 0.781 69.819 68.868 0.283 0.000 0.976 126 T HN 0.373 nan 8.240 nan 0.000 0.539 127 P HA 0.164 nan 4.420 nan 0.000 0.274 127 P C 1.023 178.125 177.300 -0.331 0.000 1.256 127 P CA -0.531 62.438 63.100 -0.219 0.000 0.795 127 P CB 0.636 32.252 31.700 -0.140 0.000 1.038 128 S N -0.291 115.266 115.700 -0.238 0.000 2.399 128 S HA 0.024 4.495 4.470 0.001 0.000 0.231 128 S C 0.951 175.395 174.600 -0.261 0.000 1.022 128 S CA 0.719 58.787 58.200 -0.220 0.000 0.983 128 S CB -0.661 62.458 63.200 -0.137 0.000 0.803 128 S HN 0.748 nan 8.310 nan 0.000 0.480 129 A N 0.592 123.257 122.820 -0.258 0.000 2.398 129 A HA 0.702 5.022 4.320 0.001 0.000 0.301 129 A C -0.642 176.820 177.584 -0.203 0.000 1.041 129 A CA -0.829 51.081 52.037 -0.213 0.000 0.711 129 A CB 0.643 19.590 19.000 -0.087 0.000 1.240 129 A HN 0.162 nan 8.150 nan 0.000 0.420 130 F N 1.123 121.073 119.950 0.000 0.000 2.435 130 F HA 0.494 5.022 4.527 0.001 0.000 0.316 130 F C 0.908 176.706 175.800 -0.003 0.000 1.220 130 F CA 0.327 58.328 58.000 0.002 0.000 1.241 130 F CB 0.887 39.890 39.000 0.004 0.000 1.234 130 F HN 0.709 nan 8.300 nan 0.000 0.569 131 N N 0.058 118.896 118.700 0.229 0.000 2.431 131 N HA 0.281 5.021 4.740 0.001 0.000 0.275 131 N C -2.319 173.234 175.510 0.073 0.000 1.091 131 N CA -1.221 51.895 53.050 0.109 0.000 0.922 131 N CB 2.215 40.745 38.487 0.072 0.000 1.666 131 N HN 0.043 nan 8.380 nan 0.000 0.484 132 P HA -0.099 nan 4.420 nan 0.000 0.223 132 P C 0.554 177.861 177.300 0.012 0.000 1.144 132 P CA 0.852 63.962 63.100 0.017 0.000 0.783 132 P CB 0.193 31.897 31.700 0.007 0.000 0.771 133 A N -0.707 122.123 122.820 0.016 0.000 2.167 133 A HA -0.062 4.259 4.320 0.001 0.000 0.214 133 A C 1.277 178.864 177.584 0.005 0.000 1.151 133 A CA 0.341 52.382 52.037 0.007 0.000 0.735 133 A CB -0.823 18.181 19.000 0.007 0.000 0.802 133 A HN 0.271 nan 8.150 nan 0.000 0.467 134 Q N -0.414 119.397 119.800 0.019 0.000 2.296 134 Q HA 0.479 4.820 4.340 0.001 0.000 0.262 134 Q C -1.093 174.898 176.000 -0.015 0.000 0.981 134 Q CA -0.074 55.738 55.803 0.015 0.000 0.905 134 Q CB 1.268 30.044 28.738 0.063 0.000 1.186 134 Q HN 0.359 nan 8.270 nan 0.000 0.399 135 L N 2.518 123.712 121.223 -0.048 0.000 2.404 135 L HA 0.492 4.833 4.340 0.001 0.000 0.272 135 L C -1.237 175.544 176.870 -0.148 0.000 0.980 135 L CA 0.113 54.900 54.840 -0.088 0.000 0.836 135 L CB 2.216 44.227 42.059 -0.080 0.000 1.238 135 L HN 0.485 nan 8.230 nan 0.000 0.408 136 T N 3.963 118.402 114.554 -0.192 0.000 2.863 136 T HA 0.777 5.128 4.350 0.001 0.000 0.285 136 T C -1.025 173.484 174.700 -0.319 0.000 1.009 136 T CA -0.516 61.407 62.100 -0.294 0.000 0.989 136 T CB 1.960 70.662 68.868 -0.276 0.000 1.004 136 T HN 0.319 nan 8.240 nan 0.000 0.455 137 V N 3.460 123.155 119.914 -0.365 0.000 2.638 137 V HA 0.525 4.646 4.120 0.001 0.000 0.306 137 V C -0.789 175.139 176.094 -0.277 0.000 1.052 137 V CA -0.811 61.309 62.300 -0.299 0.000 0.885 137 V CB 1.779 33.454 31.823 -0.247 0.000 0.999 137 V HN 0.795 nan 8.190 nan 0.000 0.424 138 I N 4.588 125.039 120.570 -0.199 0.000 2.359 138 I HA 0.829 5.000 4.170 0.001 0.000 0.284 138 I C 0.707 176.710 176.117 -0.190 0.000 1.018 138 I CA 0.517 61.746 61.300 -0.119 0.000 1.173 138 I CB 1.223 39.216 38.000 -0.012 0.000 1.326 138 I HN 0.917 nan 8.210 nan 0.000 0.462 139 G N 3.747 112.303 108.800 -0.407 0.000 2.334 139 G HA2 0.093 4.054 3.960 0.001 0.000 0.249 139 G HA3 0.093 4.054 3.960 0.001 0.000 0.249 139 G C -0.899 173.682 174.900 -0.532 0.000 1.327 139 G CA -0.296 44.276 45.100 -0.880 0.000 0.979 139 G HN 0.609 nan 8.290 nan 0.000 0.471 140 S N -1.114 114.346 115.700 -0.400 0.000 2.601 140 S HA 0.770 5.241 4.470 0.001 0.000 0.271 140 S C -0.010 174.642 174.600 0.087 0.000 1.305 140 S CA 0.709 58.850 58.200 -0.098 0.000 1.022 140 S CB 1.826 65.003 63.200 -0.038 0.000 0.940 140 S HN 1.936 nan 8.310 nan 0.000 0.525 141 T N 0.534 115.210 114.554 0.204 0.000 2.886 141 T HA 0.418 4.769 4.350 0.001 0.000 0.330 141 T C -0.731 174.098 174.700 0.214 0.000 1.488 141 T CA -0.626 61.557 62.100 0.139 0.000 1.054 141 T CB 1.146 69.994 68.868 -0.034 0.000 1.348 141 T HN 0.743 nan 8.240 nan 0.000 0.489 142 S N 2.499 118.220 115.700 0.035 0.000 2.558 142 S HA 0.240 4.711 4.470 0.001 0.000 0.293 142 S C 0.497 175.099 174.600 0.004 0.000 1.292 142 S CA -0.307 57.904 58.200 0.018 0.000 1.063 142 S CB -0.122 63.023 63.200 -0.093 0.000 0.831 142 S HN 0.600 nan 8.310 nan 0.000 0.499 143 I N 2.369 122.945 120.570 0.011 0.000 2.720 143 I HA 0.434 4.604 4.170 0.001 0.000 0.287 143 I C 1.323 177.395 176.117 -0.074 0.000 1.090 143 I CA 0.897 62.163 61.300 -0.056 0.000 1.384 143 I CB 0.196 38.154 38.000 -0.070 0.000 1.420 143 I HN 0.872 nan 8.210 nan 0.000 0.575 144 G N 5.508 114.245 108.800 -0.105 0.000 2.634 144 G HA2 -0.345 3.616 3.960 0.001 0.000 0.318 144 G HA3 -0.345 3.616 3.960 0.001 0.000 0.318 144 G C 0.603 175.466 174.900 -0.062 0.000 1.207 144 G CA 0.609 45.660 45.100 -0.081 0.000 0.987 144 G HN 0.620 nan 8.290 nan 0.000 0.547 145 L N 2.825 124.020 121.223 -0.047 0.000 2.554 145 L HA 0.316 4.656 4.340 0.001 0.000 0.226 145 L C 2.127 178.970 176.870 -0.046 0.000 1.137 145 L CA 0.259 55.075 54.840 -0.040 0.000 0.863 145 L CB -0.829 41.213 42.059 -0.029 0.000 0.985 145 L HN 0.651 nan 8.230 nan 0.000 0.451 146 G N 0.843 109.613 108.800 -0.051 0.000 2.491 146 G HA2 0.308 4.269 3.960 0.001 0.000 0.238 146 G HA3 0.308 4.269 3.960 0.001 0.000 0.238 146 G C 0.299 175.154 174.900 -0.076 0.000 1.277 146 G CA -0.205 44.860 45.100 -0.058 0.000 0.851 146 G HN 0.328 nan 8.290 nan 0.000 0.573 147 I N -0.658 119.862 120.570 -0.083 0.000 4.219 147 I HA 0.173 4.344 4.170 0.001 0.000 0.329 147 I C 1.679 177.726 176.117 -0.117 0.000 1.427 147 I CA 0.204 61.447 61.300 -0.095 0.000 1.151 147 I CB 0.594 38.552 38.000 -0.070 0.000 1.369 147 I HN 0.358 nan 8.210 nan 0.000 0.521 148 S N -0.820 114.796 115.700 -0.141 0.000 2.446 148 S HA 0.205 4.676 4.470 0.001 0.000 0.225 148 S C 0.416 174.860 174.600 -0.260 0.000 1.016 148 S CA 0.318 58.422 58.200 -0.160 0.000 0.943 148 S CB -0.232 62.889 63.200 -0.130 0.000 0.786 148 S HN 0.442 nan 8.310 nan 0.000 0.508 149 D N 1.180 121.336 120.400 -0.408 0.000 2.934 149 D HA 0.474 5.114 4.640 0.001 0.000 0.230 149 D C -0.776 175.156 176.300 -0.613 0.000 1.204 149 D CA -0.478 53.072 54.000 -0.749 0.000 0.873 149 D CB 2.297 42.074 40.800 -1.706 0.000 1.645 149 D HN 0.453 nan 8.370 nan 0.000 0.502 150 R N -0.623 119.650 120.500 -0.378 0.000 2.664 150 R HA 0.701 5.042 4.340 0.001 0.000 0.266 150 R C -1.773 174.531 176.300 0.007 0.000 1.046 150 R CA -0.848 55.181 56.100 -0.118 0.000 0.885 150 R CB 1.462 31.682 30.300 -0.132 0.000 1.254 150 R HN 0.231 nan 8.270 nan 0.000 0.465 151 S N -0.489 115.218 115.700 0.011 0.000 2.543 151 S HA 0.877 5.348 4.470 0.001 0.000 0.271 151 S C -0.617 173.786 174.600 -0.329 0.000 1.148 151 S CA 0.218 58.373 58.200 -0.074 0.000 0.914 151 S CB 1.922 65.139 63.200 0.028 0.000 1.096 151 S HN 1.198 nan 8.310 nan 0.000 0.471 152 G N 1.464 109.989 108.800 -0.459 0.000 2.233 152 G HA2 0.136 4.097 3.960 0.001 0.000 0.162 152 G HA3 0.136 4.097 3.960 0.001 0.000 0.162 152 G C -1.994 172.920 174.900 0.023 0.000 1.327 152 G CA -0.789 44.133 45.100 -0.295 0.000 1.187 152 G HN 0.764 nan 8.290 nan 0.000 0.479 153 L N 1.671 122.921 121.223 0.046 0.000 2.283 153 L HA 0.723 5.064 4.340 0.001 0.000 0.287 153 L C -0.056 176.662 176.870 -0.252 0.000 1.073 153 L CA -0.400 54.414 54.840 -0.043 0.000 0.822 153 L CB 0.276 42.359 42.059 0.040 0.000 1.186 153 L HN 0.380 nan 8.230 nan 0.000 0.436 154 I N 6.310 126.579 120.570 -0.501 0.000 2.336 154 I HA 0.345 4.516 4.170 0.001 0.000 0.292 154 I C -0.378 175.292 176.117 -0.745 0.000 0.991 154 I CA -0.308 60.579 61.300 -0.688 0.000 1.227 154 I CB 1.274 38.698 38.000 -0.961 0.000 1.366 154 I HN 0.449 nan 8.210 nan 0.000 0.466 155 I N 6.351 126.667 120.570 -0.425 0.000 2.354 155 I HA 0.314 4.485 4.170 0.001 0.000 0.286 155 I C -0.322 175.703 176.117 -0.153 0.000 1.007 155 I CA -0.343 60.797 61.300 -0.266 0.000 1.167 155 I CB 1.016 38.901 38.000 -0.193 0.000 1.320 155 I HN 0.570 nan 8.210 nan 0.000 0.458 156 E N 6.074 126.249 120.200 -0.041 0.000 2.155 156 E HA 0.309 4.659 4.350 0.001 0.000 0.264 156 E C -0.064 176.508 176.600 -0.047 0.000 0.886 156 E CA -0.450 55.960 56.400 0.016 0.000 0.752 156 E CB 1.274 31.060 29.700 0.144 0.000 1.133 156 E HN 0.570 nan 8.360 nan 0.000 0.414 157 N N 2.135 120.802 118.700 -0.055 0.000 1.222 157 N HA -0.242 4.499 4.740 0.001 0.000 0.134 157 N C 0.821 176.074 175.510 -0.429 0.000 0.787 157 N CA 1.904 54.894 53.050 -0.101 0.000 0.929 157 N CB -1.074 37.360 38.487 -0.087 0.000 1.170 157 N HN 0.674 nan 8.380 nan 0.000 0.541 158 G N 0.061 108.420 108.800 -0.736 0.000 3.042 158 G HA2 0.079 4.040 3.960 0.001 0.000 0.212 158 G HA3 0.079 4.040 3.960 0.001 0.000 0.212 158 G C 0.080 174.565 174.900 -0.692 0.000 1.166 158 G CA 0.118 44.332 45.100 -1.477 0.000 0.767 158 G HN 0.469 nan 8.290 nan 0.000 0.546 159 N N 1.176 119.660 118.700 -0.360 0.000 2.437 159 N HA 0.512 5.253 4.740 0.001 0.000 0.259 159 N C -0.389 175.088 175.510 -0.056 0.000 0.983 159 N CA -0.157 52.797 53.050 -0.161 0.000 0.937 159 N CB 1.819 40.265 38.487 -0.068 0.000 1.122 159 N HN 0.122 nan 8.380 nan 0.000 0.499 160 A N 2.680 125.439 122.820 -0.101 0.000 2.301 160 A HA 0.735 5.056 4.320 0.001 0.000 0.298 160 A C -0.666 176.820 177.584 -0.163 0.000 1.185 160 A CA -0.412 51.524 52.037 -0.169 0.000 0.830 160 A CB -0.183 18.705 19.000 -0.186 0.000 1.112 160 A HN 0.619 nan 8.150 nan 0.000 0.508 161 F N 0.119 119.927 119.950 -0.236 0.000 2.628 161 F HA 0.695 5.223 4.527 0.001 0.000 0.309 161 F C 0.208 175.980 175.800 -0.047 0.000 1.108 161 F CA -0.814 57.074 58.000 -0.187 0.000 0.971 161 F CB 0.824 39.727 39.000 -0.162 0.000 1.279 161 F HN 0.740 nan 8.300 nan 0.000 0.441 162 G N 0.297 109.161 108.800 0.107 0.000 2.467 162 G HA2 0.561 4.522 3.960 0.001 0.000 0.257 162 G HA3 0.561 4.522 3.960 0.001 0.000 0.257 162 G C -0.296 174.391 174.900 -0.354 0.000 1.227 162 G CA -0.124 44.873 45.100 -0.173 0.000 0.835 162 G HN 1.516 nan 8.290 nan 0.000 0.556 163 G N -0.472 108.351 108.800 0.038 0.000 2.368 163 G HA2 0.469 4.429 3.960 0.001 0.000 0.293 163 G HA3 0.469 4.429 3.960 0.001 0.000 0.293 163 G C -1.525 173.578 174.900 0.339 0.000 1.467 163 G CA -0.879 44.334 45.100 0.188 0.000 0.804 163 G HN 0.727 nan 8.290 nan 0.000 0.535 164 I N 0.229 120.975 120.570 0.294 0.000 2.498 164 I HA 0.542 4.712 4.170 0.001 0.000 0.290 164 I C -0.599 175.608 176.117 0.151 0.000 1.032 164 I CA -1.153 60.302 61.300 0.259 0.000 1.073 164 I CB 2.329 40.521 38.000 0.320 0.000 1.251 164 I HN 0.246 nan 8.210 nan 0.000 0.426 165 V N 6.107 126.068 119.914 0.078 0.000 2.487 165 V HA 0.476 4.597 4.120 0.001 0.000 0.298 165 V C -0.380 175.676 176.094 -0.063 0.000 1.028 165 V CA -0.686 61.620 62.300 0.010 0.000 0.860 165 V CB 2.041 33.852 31.823 -0.021 0.000 0.991 165 V HN 0.641 nan 8.190 nan 0.000 0.427 166 K N 2.854 123.229 120.400 -0.041 0.000 2.443 166 K HA 0.712 5.033 4.320 0.001 0.000 0.252 166 K C 0.194 176.757 176.600 -0.061 0.000 0.933 166 K CA -0.291 55.953 56.287 -0.071 0.000 0.792 166 K CB 2.014 34.536 32.500 0.036 0.000 1.185 166 K HN 1.017 nan 8.250 nan 0.000 0.425 167 A N 2.219 124.980 122.820 -0.097 0.000 2.560 167 A HA -0.247 4.074 4.320 0.001 0.000 0.299 167 A C 0.554 178.105 177.584 -0.054 0.000 1.484 167 A CA 1.186 53.185 52.037 -0.064 0.000 0.749 167 A CB -2.130 16.856 19.000 -0.024 0.000 1.072 167 A HN 0.945 nan 8.150 nan 0.000 0.426 168 S N -4.224 111.431 115.700 -0.074 0.000 2.929 168 S HA -0.146 4.325 4.470 0.001 0.000 0.271 168 S C 0.606 175.186 174.600 -0.034 0.000 1.295 168 S CA 1.595 59.762 58.200 -0.054 0.000 1.277 168 S CB -1.836 61.338 63.200 -0.044 0.000 1.557 168 S HN 2.614 nan 8.310 nan 0.000 0.666 169 A N 0.401 123.206 122.820 -0.025 0.000 2.342 169 A HA 0.854 5.175 4.320 0.001 0.000 0.323 169 A C 0.116 177.704 177.584 0.006 0.000 1.125 169 A CA 0.131 52.163 52.037 -0.008 0.000 0.785 169 A CB 1.256 20.254 19.000 -0.003 0.000 1.221 169 A HN 1.297 nan 8.150 nan 0.000 0.463 170 A N 1.583 124.412 122.820 0.015 0.000 2.488 170 A HA 0.472 4.792 4.320 0.001 0.000 0.249 170 A C 1.234 178.844 177.584 0.044 0.000 1.083 170 A CA 0.628 52.688 52.037 0.038 0.000 0.768 170 A CB -0.229 18.789 19.000 0.029 0.000 1.017 170 A HN 1.618 nan 8.150 nan 0.000 0.496 171 T N -0.773 113.824 114.554 0.072 0.000 2.971 171 T HA 0.333 4.684 4.350 0.001 0.000 0.252 171 T C 0.282 175.038 174.700 0.093 0.000 1.022 171 T CA 0.539 62.684 62.100 0.076 0.000 0.980 171 T CB 0.057 68.978 68.868 0.088 0.000 1.044 171 T HN 0.705 nan 8.240 nan 0.000 0.501 172 E N 0.282 120.554 120.200 0.120 0.000 2.347 172 E HA 0.459 4.809 4.350 0.001 0.000 0.285 172 E C -1.817 174.867 176.600 0.140 0.000 0.925 172 E CA -0.521 55.969 56.400 0.149 0.000 0.779 172 E CB 2.084 31.912 29.700 0.213 0.000 1.233 172 E HN 0.163 nan 8.360 nan 0.000 0.414 173 T N 2.144 116.753 114.554 0.091 0.000 3.031 173 T HA 0.455 4.806 4.350 0.001 0.000 0.305 173 T C 0.013 174.699 174.700 -0.023 0.000 0.985 173 T CA -0.609 61.502 62.100 0.018 0.000 1.008 173 T CB 1.459 70.284 68.868 -0.072 0.000 1.005 173 T HN 0.511 nan 8.240 nan 0.000 0.444 174 G N 1.860 110.554 108.800 -0.178 0.000 2.621 174 G HA2 0.507 4.468 3.960 0.001 0.000 0.271 174 G HA3 0.507 4.468 3.960 0.001 0.000 0.271 174 G C 0.414 175.360 174.900 0.077 0.000 1.236 174 G CA -0.578 44.492 45.100 -0.050 0.000 0.958 174 G HN 0.875 nan 8.290 nan 0.000 0.512 175 S N -1.187 114.633 115.700 0.200 0.000 2.584 175 S HA 0.422 4.893 4.470 0.001 0.000 0.270 175 S C 0.582 175.278 174.600 0.159 0.000 1.346 175 S CA 0.243 58.540 58.200 0.162 0.000 1.018 175 S CB 0.798 64.122 63.200 0.206 0.000 0.899 175 S HN 1.097 nan 8.310 nan 0.000 0.542 176 T N -0.154 114.414 114.554 0.023 0.000 2.922 176 T HA 0.480 4.830 4.350 0.001 0.000 0.285 176 T C -0.967 173.687 174.700 -0.076 0.000 1.005 176 T CA -0.648 61.421 62.100 -0.050 0.000 1.061 176 T CB 0.675 69.486 68.868 -0.096 0.000 1.007 176 T HN 0.747 nan 8.240 nan 0.000 0.502 177 Y N 1.210 121.303 120.300 -0.345 0.000 2.350 177 Y HA 0.566 5.117 4.550 0.001 0.000 0.338 177 Y C -0.325 175.442 175.900 -0.222 0.000 0.961 177 Y CA -1.192 56.728 58.100 -0.300 0.000 1.100 177 Y CB 1.171 39.335 38.460 -0.493 0.000 1.179 177 Y HN 1.065 nan 8.280 nan 0.000 0.454 178 A N 7.829 130.264 122.820 -0.642 0.000 2.395 178 A HA 0.450 4.770 4.320 0.001 0.000 0.286 178 A C -0.722 176.567 177.584 -0.492 0.000 1.193 178 A CA -0.406 51.349 52.037 -0.470 0.000 0.852 178 A CB -0.474 18.327 19.000 -0.332 0.000 1.118 178 A HN 0.850 nan 8.150 nan 0.000 0.524 179 L N 2.109 123.202 121.223 -0.216 0.000 2.418 179 L HA 0.263 4.604 4.340 0.001 0.000 0.265 179 L C 0.756 177.822 176.870 0.325 0.000 1.143 179 L CA -0.318 54.570 54.840 0.079 0.000 0.809 179 L CB 1.149 43.255 42.059 0.079 0.000 1.124 179 L HN 0.635 nan 8.230 nan 0.000 0.456 180 S N 0.255 116.258 115.700 0.507 0.000 2.537 180 S HA 0.164 4.635 4.470 0.001 0.000 0.275 180 S C 0.125 174.947 174.600 0.370 0.000 1.272 180 S CA -0.498 57.935 58.200 0.389 0.000 1.050 180 S CB 1.381 64.736 63.200 0.259 0.000 0.961 180 S HN 0.625 nan 8.310 nan 0.000 0.496 181 T N 2.089 116.712 114.554 0.114 0.000 2.860 181 T HA 0.142 4.492 4.350 0.001 0.000 0.299 181 T C 0.529 175.125 174.700 -0.173 0.000 1.045 181 T CA 0.121 62.049 62.100 -0.287 0.000 1.071 181 T CB 0.019 68.629 68.868 -0.430 0.000 0.985 181 T HN 0.722 nan 8.240 nan 0.000 0.537 182 S N 1.696 117.247 115.700 -0.250 0.000 3.559 182 S HA -0.132 4.339 4.470 0.001 0.000 0.369 182 S C 0.046 174.501 174.600 -0.241 0.000 0.987 182 S CA 0.842 58.903 58.200 -0.230 0.000 1.187 182 S CB -1.357 61.742 63.200 -0.170 0.000 0.914 182 S HN 0.862 nan 8.310 nan 0.000 0.480 183 T N 0.434 114.824 114.554 -0.273 0.000 2.886 183 T HA 0.434 4.785 4.350 0.001 0.000 0.292 183 T C -0.287 174.060 174.700 -0.589 0.000 1.012 183 T CA -0.569 61.317 62.100 -0.357 0.000 0.982 183 T CB 0.776 69.461 68.868 -0.304 0.000 1.018 183 T HN 0.363 nan 8.240 nan 0.000 0.451 184 W N 2.713 123.735 121.300 -0.462 0.000 2.304 184 W HA 0.495 5.155 4.660 0.001 0.000 0.313 184 W C -0.422 175.676 176.519 -0.701 0.000 1.323 184 W CA -0.270 56.781 57.345 -0.491 0.000 1.223 184 W CB 0.333 29.579 29.460 -0.357 0.000 1.237 184 W HN 0.595 nan 8.180 nan 0.000 0.535 185 Y N 2.667 122.789 120.300 -0.296 0.000 2.598 185 Y HA 0.665 5.216 4.550 0.001 0.000 0.340 185 Y C 0.081 175.711 175.900 -0.451 0.000 1.038 185 Y CA -1.535 56.288 58.100 -0.462 0.000 1.100 185 Y CB 1.255 39.228 38.460 -0.812 0.000 1.281 185 Y HN 0.040 nan 8.280 nan 0.000 0.488 186 I N 1.563 122.129 120.570 -0.006 0.000 2.545 186 I HA 0.444 4.615 4.170 0.001 0.000 0.292 186 I C -1.180 175.098 176.117 0.269 0.000 1.040 186 I CA -0.673 60.593 61.300 -0.057 0.000 1.068 186 I CB 1.781 39.627 38.000 -0.257 0.000 1.251 186 I HN 0.506 nan 8.210 nan 0.000 0.424 187 C N 6.398 125.894 119.300 0.327 0.000 2.441 187 C HA 0.489 4.950 4.460 0.001 0.000 0.318 187 C C -0.469 174.682 174.990 0.269 0.000 1.222 187 C CA -0.616 58.626 59.018 0.372 0.000 1.474 187 C CB 1.049 29.041 27.740 0.419 0.000 2.125 187 C HN 0.875 nan 8.230 nan 0.000 0.479 188 K N 4.990 125.579 120.400 0.315 0.000 2.307 188 K HA 0.470 4.791 4.320 0.001 0.000 0.263 188 K C -1.429 175.316 176.600 0.242 0.000 0.973 188 K CA -0.387 56.049 56.287 0.248 0.000 0.846 188 K CB 0.878 33.537 32.500 0.266 0.000 1.100 188 K HN 0.737 nan 8.250 nan 0.000 0.438 189 F N 4.288 124.280 119.950 0.071 0.000 2.410 189 F HA 0.354 4.882 4.527 0.001 0.000 0.349 189 F C -0.186 175.649 175.800 0.059 0.000 1.117 189 F CA -0.390 57.649 58.000 0.064 0.000 1.104 189 F CB 0.998 39.994 39.000 -0.006 0.000 1.122 189 F HN 0.471 nan 8.300 nan 0.000 0.483 193 T N -4.325 110.244 114.554 0.025 0.000 3.113 193 T HA -0.058 4.292 4.350 0.001 0.000 0.263 193 T C 0.638 175.355 174.700 0.029 0.000 1.143 193 T CA 1.206 63.326 62.100 0.032 0.000 1.090 193 T CB -0.470 68.414 68.868 0.026 0.000 0.922 193 T HN 0.713 nan 8.240 nan 0.000 0.521 194 D N -0.278 120.136 120.400 0.023 0.000 2.402 194 D HA 0.150 4.791 4.640 0.001 0.000 0.216 194 D C 0.403 176.726 176.300 0.039 0.000 1.128 194 D CA -0.259 53.754 54.000 0.022 0.000 0.833 194 D CB -0.273 40.530 40.800 0.005 0.000 0.971 194 D HN 0.183 nan 8.370 nan 0.000 0.503 195 D N -0.276 120.160 120.400 0.060 0.000 3.028 195 D HA -0.178 4.463 4.640 0.001 0.000 0.207 195 D C -0.081 176.300 176.300 0.136 0.000 1.100 195 D CA 0.526 54.586 54.000 0.099 0.000 0.995 195 D CB -0.680 40.172 40.800 0.087 0.000 1.108 195 D HN 0.354 nan 8.370 nan 0.000 0.421 196 R N -0.551 119.994 120.500 0.074 0.000 2.726 196 R HA 0.523 4.864 4.340 0.001 0.000 0.272 196 R C 0.701 177.042 176.300 0.070 0.000 1.097 196 R CA 0.159 56.278 56.100 0.032 0.000 1.198 196 R CB 0.390 30.635 30.300 -0.093 0.000 1.114 196 R HN 0.191 nan 8.270 nan 0.000 0.550 197 F N -1.383 118.502 119.950 -0.108 0.000 2.629 197 F HA 0.588 5.116 4.527 0.001 0.000 0.316 197 F C -1.109 174.515 175.800 -0.294 0.000 1.081 197 F CA -1.413 56.409 58.000 -0.298 0.000 0.954 197 F CB 1.304 40.015 39.000 -0.482 0.000 1.337 197 F HN 0.335 nan 8.300 nan 0.000 0.474 198 K N 1.560 121.840 120.400 -0.200 0.000 2.427 198 K HA 0.768 5.089 4.320 0.001 0.000 0.252 198 K C -1.920 174.661 176.600 -0.031 0.000 0.931 198 K CA -0.879 55.315 56.287 -0.155 0.000 0.793 198 K CB 2.436 34.820 32.500 -0.193 0.000 1.211 198 K HN 0.932 nan 8.250 nan 0.000 0.426 199 V N -0.520 119.468 119.914 0.123 0.000 2.555 199 V HA 0.688 4.809 4.120 0.001 0.000 0.302 199 V C -0.908 175.229 176.094 0.071 0.000 1.038 199 V CA -0.445 61.954 62.300 0.165 0.000 0.887 199 V CB 1.525 33.544 31.823 0.326 0.000 0.991 199 V HN 0.870 nan 8.190 nan 0.000 0.434 200 T N 5.801 120.385 114.554 0.051 0.000 2.879 200 T HA 0.625 4.976 4.350 0.001 0.000 0.290 200 T C -0.851 173.771 174.700 -0.131 0.000 0.993 200 T CA -0.251 61.769 62.100 -0.133 0.000 0.975 200 T CB 1.555 70.273 68.868 -0.250 0.000 0.981 200 T HN 0.885 nan 8.240 nan 0.000 0.439 201 L N 4.230 125.339 121.223 -0.190 0.000 2.282 201 L HA 0.644 4.984 4.340 0.001 0.000 0.288 201 L C -1.581 175.122 176.870 -0.277 0.000 1.033 201 L CA -0.382 54.404 54.840 -0.090 0.000 0.807 201 L CB 0.259 42.288 42.059 -0.051 0.000 1.209 201 L HN 0.616 nan 8.230 nan 0.000 0.423 202 Y N 2.056 122.398 120.300 0.070 0.000 2.528 202 Y HA 0.607 5.158 4.550 0.001 0.000 0.335 202 Y C 0.835 176.830 175.900 0.158 0.000 1.093 202 Y CA -0.500 57.644 58.100 0.073 0.000 1.134 202 Y CB 1.695 40.176 38.460 0.035 0.000 1.253 202 Y HN 0.717 nan 8.280 nan 0.000 0.478 203 S N -0.694 115.189 115.700 0.305 0.000 2.634 203 S HA 0.020 4.490 4.470 0.001 0.000 0.261 203 S C 0.647 175.340 174.600 0.155 0.000 1.271 203 S CA -0.384 57.950 58.200 0.223 0.000 0.985 203 S CB 0.778 64.080 63.200 0.170 0.000 0.968 203 S HN 0.788 nan 8.310 nan 0.000 0.568 204 D N 0.247 120.697 120.400 0.083 0.000 2.350 204 D HA 0.003 4.644 4.640 0.001 0.000 0.216 204 D C 1.501 177.855 176.300 0.090 0.000 0.968 204 D CA 0.839 54.909 54.000 0.116 0.000 0.894 204 D CB -0.342 40.551 40.800 0.154 0.000 0.909 204 D HN 0.509 nan 8.370 nan 0.000 0.520 205 S N -1.290 114.460 115.700 0.082 0.000 2.527 205 S HA 0.227 4.697 4.470 0.001 0.000 0.222 205 S C 1.624 176.264 174.600 0.066 0.000 0.985 205 S CA 0.584 58.822 58.200 0.064 0.000 0.921 205 S CB 0.572 63.812 63.200 0.066 0.000 0.772 205 S HN 0.453 nan 8.310 nan 0.000 0.529 206 G N 2.190 111.045 108.800 0.092 0.000 2.141 206 G HA2 -0.238 3.723 3.960 0.001 0.000 0.231 206 G HA3 -0.238 3.723 3.960 0.001 0.000 0.231 206 G C 0.140 175.156 174.900 0.192 0.000 0.984 206 G CA 0.159 45.294 45.100 0.059 0.000 0.660 206 G HN 0.663 nan 8.290 nan 0.000 0.525 207 T N -0.239 114.455 114.554 0.234 0.000 2.799 207 T HA 0.591 4.942 4.350 0.001 0.000 0.286 207 T C 0.448 175.296 174.700 0.248 0.000 0.973 207 T CA -0.127 62.112 62.100 0.233 0.000 1.035 207 T CB 1.907 70.856 68.868 0.136 0.000 0.932 207 T HN 0.749 nan 8.240 nan 0.000 0.469 208 Q N 3.809 123.709 119.800 0.166 0.000 2.286 208 Q HA 0.106 4.447 4.340 0.001 0.000 0.290 208 Q C -0.267 175.667 176.000 -0.110 0.000 1.049 208 Q CA 0.118 55.820 55.803 -0.168 0.000 0.923 208 Q CB 0.775 29.384 28.738 -0.215 0.000 1.183 208 Q HN 0.871 nan 8.270 nan 0.000 0.383 209 L N 2.100 123.207 121.223 -0.194 0.000 2.609 209 L HA 0.341 4.681 4.340 0.001 0.000 0.230 209 L C -0.138 176.594 176.870 -0.230 0.000 1.064 209 L CA 0.085 54.816 54.840 -0.183 0.000 0.873 209 L CB 0.460 42.354 42.059 -0.276 0.000 1.139 209 L HN 0.745 nan 8.230 nan 0.000 0.490 210 Y N -0.663 119.400 120.300 -0.395 0.000 2.521 210 Y HA 0.489 5.040 4.550 0.001 0.000 0.328 210 Y C -1.358 174.419 175.900 -0.206 0.000 1.151 210 Y CA -0.958 56.968 58.100 -0.291 0.000 1.054 210 Y CB 1.765 39.981 38.460 -0.406 0.000 1.338 210 Y HN -0.222 nan 8.280 nan 0.000 0.453 211 S N 3.900 119.130 115.700 -0.784 0.000 2.564 211 S HA 0.628 5.099 4.470 0.001 0.000 0.274 211 S C -2.370 171.848 174.600 -0.636 0.000 1.124 211 S CA -0.701 57.169 58.200 -0.550 0.000 0.869 211 S CB 2.074 65.081 63.200 -0.321 0.000 1.105 211 S HN 0.574 nan 8.310 nan 0.000 0.472 212 Y N 0.987 121.036 120.300 -0.418 0.000 2.401 212 Y HA 0.478 5.029 4.550 0.001 0.000 0.330 212 Y C -1.075 174.691 175.900 -0.224 0.000 1.071 212 Y CA -0.249 57.689 58.100 -0.271 0.000 1.049 212 Y CB 1.518 39.930 38.460 -0.079 0.000 1.239 212 Y HN 0.583 nan 8.280 nan 0.000 0.437 213 T N 4.809 118.861 114.554 -0.836 0.000 2.779 213 T HA 0.386 4.737 4.350 0.001 0.000 0.280 213 T C -0.401 173.606 174.700 -1.155 0.000 0.987 213 T CA -0.659 60.973 62.100 -0.779 0.000 0.966 213 T CB 0.710 69.296 68.868 -0.469 0.000 0.933 213 T HN 0.680 nan 8.240 nan 0.000 0.442 214 S N 2.649 117.694 115.700 -1.093 0.000 2.585 214 S HA 0.170 4.640 4.470 0.001 0.000 0.273 214 S C 1.197 175.528 174.600 -0.448 0.000 1.339 214 S CA -0.427 57.270 58.200 -0.839 0.000 1.028 214 S CB 0.906 63.490 63.200 -1.027 0.000 0.906 214 S HN 0.591 nan 8.310 nan 0.000 0.528 215 T N 1.924 116.334 114.554 -0.240 0.000 2.901 215 T HA 0.312 4.663 4.350 0.001 0.000 0.252 215 T C 1.016 175.675 174.700 -0.068 0.000 1.035 215 T CA 0.926 62.948 62.100 -0.129 0.000 1.142 215 T CB -0.415 68.418 68.868 -0.058 0.000 0.869 215 T HN 0.932 nan 8.240 nan 0.000 0.442 216 A N 0.857 123.671 122.820 -0.011 0.000 2.242 216 A HA 0.835 5.155 4.320 0.001 0.000 0.304 216 A C 0.565 178.190 177.584 0.068 0.000 1.100 216 A CA -0.459 51.601 52.037 0.039 0.000 0.860 216 A CB 0.131 19.180 19.000 0.082 0.000 1.168 216 A HN 0.468 nan 8.150 nan 0.000 0.503 220 R N 5.011 125.073 120.500 -0.730 0.000 2.574 220 R HA 0.916 5.257 4.340 0.001 0.000 0.288 220 R C -2.054 173.790 176.300 -0.760 0.000 1.004 220 R CA -0.628 55.044 56.100 -0.714 0.000 0.895 220 R CB 1.955 32.103 30.300 -0.253 0.000 1.191 220 R HN 1.053 nan 8.270 nan 0.000 0.444 221 A N 3.452 125.865 122.820 -0.678 0.000 2.357 221 A HA 0.307 4.627 4.320 0.001 0.000 0.295 221 A C -1.118 176.362 177.584 -0.172 0.000 1.121 221 A CA -0.771 51.094 52.037 -0.287 0.000 0.742 221 A CB 1.318 20.251 19.000 -0.111 0.000 1.181 221 A HN 0.787 nan 8.150 nan 0.000 0.454 222 D N 2.417 122.746 120.400 -0.118 0.000 3.008 222 D HA 0.108 4.749 4.640 0.001 0.000 0.242 222 D C 0.280 176.536 176.300 -0.073 0.000 1.222 222 D CA 0.535 54.476 54.000 -0.098 0.000 0.883 222 D CB -0.202 40.548 40.800 -0.084 0.000 1.110 222 D HN 0.792 nan 8.370 nan 0.000 0.455 223 N N -2.508 116.159 118.700 -0.054 0.000 3.316 223 N HA 0.393 5.134 4.740 0.001 0.000 0.300 223 N C 0.087 175.599 175.510 0.004 0.000 1.567 223 N CA -0.923 52.110 53.050 -0.027 0.000 0.821 223 N CB 0.978 39.459 38.487 -0.010 0.000 1.748 223 N HN -0.176 nan 8.380 nan 0.000 0.603 224 A N -0.311 122.523 122.820 0.025 0.000 2.252 224 A HA 0.025 4.346 4.320 0.001 0.000 0.207 224 A C 1.673 179.302 177.584 0.075 0.000 1.194 224 A CA 1.159 53.237 52.037 0.068 0.000 0.809 224 A CB -1.192 17.835 19.000 0.044 0.000 0.814 224 A HN 0.754 nan 8.150 nan 0.000 0.482 225 T N -3.688 110.909 114.554 0.071 0.000 3.088 225 T HA 0.520 4.871 4.350 0.001 0.000 0.259 225 T C 0.646 175.424 174.700 0.130 0.000 1.122 225 T CA 0.729 62.877 62.100 0.080 0.000 1.095 225 T CB -0.131 68.787 68.868 0.082 0.000 0.930 225 T HN 0.674 nan 8.240 nan 0.000 0.508 226 A N -0.045 122.870 122.820 0.159 0.000 2.479 226 A HA 0.813 5.134 4.320 0.001 0.000 0.296 226 A C -1.315 176.435 177.584 0.277 0.000 1.121 226 A CA -0.847 51.315 52.037 0.208 0.000 0.743 226 A CB 1.349 20.457 19.000 0.179 0.000 1.323 226 A HN 0.474 nan 8.150 nan 0.000 0.415 227 H N -1.238 117.844 119.070 0.020 0.000 3.008 227 H HA 0.666 5.223 4.556 0.001 0.000 0.354 227 H C -1.437 173.888 175.328 -0.005 0.000 1.252 227 H CA -0.335 55.709 56.048 -0.005 0.000 1.117 227 H CB 1.651 31.404 29.762 -0.015 0.000 1.857 227 H HN 0.688 nan 8.280 nan 0.000 0.547 228 I N 1.446 122.053 120.570 0.062 0.000 2.433 228 I HA 0.644 4.814 4.170 0.001 0.000 0.292 228 I C 0.286 176.512 176.117 0.182 0.000 1.001 228 I CA 0.421 61.730 61.300 0.016 0.000 1.119 228 I CB 0.650 38.619 38.000 -0.051 0.000 1.289 228 I HN 0.813 nan 8.210 nan 0.000 0.438 229 G N 6.033 114.869 108.800 0.060 0.000 2.374 229 G HA2 0.005 3.966 3.960 0.001 0.000 0.067 229 G HA3 0.005 3.966 3.960 0.001 0.000 0.067 229 G C -1.715 173.247 174.900 0.103 0.000 1.023 229 G CA -0.369 44.833 45.100 0.170 0.000 1.131 229 G HN 0.553 nan 8.290 nan 0.000 0.436 230 F N 2.240 122.214 119.950 0.041 0.000 2.482 230 F HA 0.852 5.379 4.527 0.001 0.000 0.331 230 F C -0.308 175.478 175.800 -0.023 0.000 1.115 230 F CA -0.801 57.195 58.000 -0.006 0.000 0.955 230 F CB 2.085 41.124 39.000 0.065 0.000 1.136 230 F HN 0.453 nan 8.300 nan 0.000 0.452 231 K N 4.433 124.318 120.400 -0.858 0.000 2.535 231 K HA 0.387 4.708 4.320 0.001 0.000 0.250 231 K C -1.680 174.409 176.600 -0.851 0.000 0.948 231 K CA -0.493 55.369 56.287 -0.708 0.000 0.796 231 K CB 2.030 34.323 32.500 -0.345 0.000 1.216 231 K HN 0.753 nan 8.250 nan 0.000 0.432 232 T N 2.616 116.775 114.554 -0.659 0.000 2.841 232 T HA 0.360 4.710 4.350 0.001 0.000 0.283 232 T C -1.614 173.002 174.700 -0.140 0.000 1.000 232 T CA -0.377 61.509 62.100 -0.357 0.000 0.977 232 T CB 1.375 70.132 68.868 -0.185 0.000 0.979 232 T HN 0.687 nan 8.240 nan 0.000 0.446 233 Q N 2.488 122.225 119.800 -0.105 0.000 2.377 233 Q HA 0.548 4.888 4.340 0.001 0.000 0.279 233 Q C -1.683 174.295 176.000 -0.036 0.000 1.049 233 Q CA -0.804 54.961 55.803 -0.063 0.000 0.825 233 Q CB 2.034 30.720 28.738 -0.087 0.000 1.401 233 Q HN 0.758 nan 8.270 nan 0.000 0.404 234 C N 3.938 123.227 119.300 -0.018 0.000 2.264 234 C HA 0.427 4.888 4.460 0.001 0.000 0.324 234 C C 0.788 175.769 174.990 -0.015 0.000 1.267 234 C CA -0.333 58.679 59.018 -0.010 0.000 1.618 234 C CB -0.200 27.540 27.740 0.000 0.000 2.278 234 C HN 0.978 nan 8.230 nan 0.000 0.499 235 K N 2.373 122.763 120.400 -0.017 0.000 2.504 235 K HA 0.025 4.346 4.320 0.001 0.000 0.195 235 K C 0.933 177.525 176.600 -0.013 0.000 1.036 235 K CA 0.642 56.918 56.287 -0.019 0.000 0.984 235 K CB 0.145 32.633 32.500 -0.020 0.000 0.788 235 K HN 0.693 nan 8.250 nan 0.000 0.488 236 T N -1.300 113.249 114.554 -0.008 0.000 2.930 236 T HA 0.471 4.822 4.350 0.001 0.000 0.290 236 T C -0.256 174.441 174.700 -0.004 0.000 1.052 236 T CA -0.755 61.341 62.100 -0.006 0.000 1.017 236 T CB 1.653 70.519 68.868 -0.003 0.000 1.137 236 T HN 0.029 nan 8.240 nan 0.000 0.511 237 A N 1.974 124.792 122.820 -0.004 0.000 2.411 237 A HA 0.362 4.682 4.320 0.001 0.000 0.251 237 A C 0.710 178.293 177.584 -0.001 0.000 1.317 237 A CA -0.138 51.898 52.037 -0.003 0.000 0.904 237 A CB -0.401 18.597 19.000 -0.004 0.000 0.993 237 A HN 0.670 nan 8.150 nan 0.000 0.504 238 T N 1.696 116.250 114.554 -0.001 0.000 2.744 238 T HA 0.549 4.900 4.350 0.001 0.000 0.291 238 T C 0.379 175.080 174.700 0.001 0.000 0.957 238 T CA 0.114 62.214 62.100 0.000 0.000 1.002 238 T CB 1.276 70.145 68.868 0.001 0.000 0.919 238 T HN 0.458 nan 8.240 nan 0.000 0.468 239 A N 2.115 124.935 122.820 0.000 0.000 2.304 239 A HA 0.731 5.051 4.320 0.001 0.000 0.271 239 A C 1.441 179.024 177.584 -0.001 0.000 1.091 239 A CA 0.175 52.212 52.037 0.000 0.000 0.812 239 A CB -0.210 18.791 19.000 0.000 0.000 1.056 239 A HN 1.434 nan 8.150 nan 0.000 0.489 240 G N -0.111 108.687 108.800 -0.002 0.000 2.213 240 G HA2 -0.181 3.780 3.960 0.001 0.000 0.226 240 G HA3 -0.181 3.780 3.960 0.001 0.000 0.226 240 G C 0.142 175.038 174.900 -0.007 0.000 0.992 240 G CA 0.066 45.163 45.100 -0.005 0.000 0.632 240 G HN 0.785 nan 8.290 nan 0.000 0.511 241 I N 2.891 123.460 120.570 -0.003 0.000 2.505 241 I HA 0.272 4.442 4.170 0.001 0.000 0.287 241 I C 0.762 176.877 176.117 -0.002 0.000 1.104 241 I CA -0.019 61.281 61.300 -0.001 0.000 1.387 241 I CB 1.136 39.140 38.000 0.007 0.000 1.404 241 I HN 0.071 nan 8.210 nan 0.000 0.528 242 S N 7.141 122.833 115.700 -0.012 0.000 2.531 242 S HA 0.388 4.859 4.470 0.001 0.000 0.279 242 S C 0.224 174.825 174.600 0.002 0.000 1.305 242 S CA -0.462 57.727 58.200 -0.017 0.000 1.058 242 S CB 0.468 63.642 63.200 -0.044 0.000 0.899 242 S HN 0.327 nan 8.310 nan 0.000 0.493 243 L N 2.444 123.676 121.223 0.015 0.000 2.491 243 L HA 0.574 4.915 4.340 0.001 0.000 0.264 243 L C 0.184 177.092 176.870 0.063 0.000 1.053 243 L CA -1.175 53.692 54.840 0.045 0.000 0.858 243 L CB 0.273 42.362 42.059 0.050 0.000 1.519 243 L HN 0.419 nan 8.230 nan 0.000 0.508 244 I N 0.873 121.519 120.570 0.127 0.000 2.452 244 I HA 0.066 4.237 4.170 0.001 0.000 0.287 244 I C 0.148 176.375 176.117 0.183 0.000 1.079 244 I CA 0.289 61.702 61.300 0.188 0.000 1.387 244 I CB 0.988 39.156 38.000 0.281 0.000 1.404 244 I HN 0.547 nan 8.210 nan 0.000 0.522 245 S N 7.168 122.875 115.700 0.012 0.000 2.601 245 S HA 0.483 4.953 4.470 0.001 0.000 0.271 245 S C -0.102 174.409 174.600 -0.149 0.000 1.305 245 S CA -0.458 57.683 58.200 -0.099 0.000 1.022 245 S CB 1.760 64.844 63.200 -0.193 0.000 0.940 245 S HN 0.526 nan 8.310 nan 0.000 0.525 246 I N 1.314 121.709 120.570 -0.293 0.000 2.498 246 I HA 0.295 4.466 4.170 0.001 0.000 0.290 246 I C 0.133 176.058 176.117 -0.321 0.000 1.032 246 I CA -0.490 60.540 61.300 -0.451 0.000 1.073 246 I CB 1.804 39.187 38.000 -1.029 0.000 1.251 246 I HN 0.668 nan 8.210 nan 0.000 0.426 247 D N 5.779 126.213 120.400 0.056 0.000 2.369 247 D HA 0.118 4.759 4.640 0.001 0.000 0.231 247 D C -0.433 175.972 176.300 0.175 0.000 0.967 247 D CA 0.899 54.980 54.000 0.135 0.000 0.905 247 D CB 0.478 41.392 40.800 0.190 0.000 1.044 247 D HN 0.322 nan 8.370 nan 0.000 0.487 248 L N 0.434 121.803 121.223 0.244 0.000 2.549 248 L HA 0.523 4.864 4.340 0.001 0.000 0.259 248 L C -1.950 175.155 176.870 0.391 0.000 0.934 248 L CA -0.714 54.308 54.840 0.303 0.000 0.865 248 L CB 1.854 43.940 42.059 0.046 0.000 1.352 248 L HN 0.048 nan 8.230 nan 0.000 0.410 249 I N 2.735 123.549 120.570 0.406 0.000 2.689 249 I HA 0.621 4.792 4.170 0.001 0.000 0.299 249 I C -1.357 174.887 176.117 0.212 0.000 1.059 249 I CA -0.254 61.230 61.300 0.306 0.000 1.055 249 I CB 2.067 40.291 38.000 0.374 0.000 1.243 249 I HN 0.879 nan 8.210 nan 0.000 0.425 250 E N 5.664 125.884 120.200 0.033 0.000 2.263 250 E HA 0.451 4.802 4.350 0.001 0.000 0.268 250 E C -2.005 174.447 176.600 -0.247 0.000 0.884 250 E CA -0.502 55.884 56.400 -0.023 0.000 0.766 250 E CB 1.531 31.296 29.700 0.108 0.000 1.196 250 E HN 0.430 nan 8.360 nan 0.000 0.416 251 F N 3.207 123.072 119.950 -0.141 0.000 2.449 251 F HA 0.462 4.990 4.527 0.001 0.000 0.342 251 F C 0.054 175.832 175.800 -0.037 0.000 1.127 251 F CA -0.783 57.185 58.000 -0.054 0.000 0.975 251 F CB 1.804 40.859 39.000 0.092 0.000 1.146 251 F HN 0.163 nan 8.300 nan 0.000 0.444 252 K N 2.892 123.408 120.400 0.194 0.000 2.507 252 K HA 0.879 5.200 4.320 0.001 0.000 0.252 252 K C -1.483 175.248 176.600 0.219 0.000 0.943 252 K CA -0.472 55.986 56.287 0.284 0.000 0.808 252 K CB 1.661 34.326 32.500 0.275 0.000 1.142 252 K HN 0.767 nan 8.250 nan 0.000 0.426 253 A N 3.465 126.476 122.820 0.318 0.000 2.594 253 A HA 0.546 4.866 4.320 0.001 0.000 0.291 253 A C -1.527 176.225 177.584 0.279 0.000 1.105 253 A CA -0.933 51.260 52.037 0.261 0.000 0.694 253 A CB 1.328 20.485 19.000 0.262 0.000 1.291 253 A HN 0.649 nan 8.150 nan 0.000 0.410 254 K N 0.479 121.006 120.400 0.213 0.000 2.156 254 K HA 0.635 4.955 4.320 0.001 0.000 0.271 254 K C -1.201 175.507 176.600 0.180 0.000 0.995 254 K CA -0.427 55.965 56.287 0.175 0.000 0.890 254 K CB 1.815 34.389 32.500 0.124 0.000 1.073 254 K HN 0.371 nan 8.250 nan 0.000 0.454 255 V N 1.725 121.735 119.914 0.160 0.000 2.709 255 V HA 0.223 4.344 4.120 0.001 0.000 0.308 255 V C -0.576 175.572 176.094 0.091 0.000 1.062 255 V CA -0.917 61.463 62.300 0.133 0.000 0.901 255 V CB 2.094 34.017 31.823 0.167 0.000 1.003 255 V HN 0.894 nan 8.190 nan 0.000 0.425 256 S N 2.540 118.278 115.700 0.064 0.000 2.512 256 S HA 0.730 5.201 4.470 0.001 0.000 0.291 256 S C -0.006 174.615 174.600 0.037 0.000 1.151 256 S CA 0.031 58.259 58.200 0.047 0.000 1.120 256 S CB 1.102 64.323 63.200 0.036 0.000 1.029 256 S HN 1.245 nan 8.310 nan 0.000 0.485 257 A N 2.821 125.666 122.820 0.042 0.000 3.253 257 A HA 0.518 4.839 4.320 0.001 0.000 0.290 257 A C 0.202 177.804 177.584 0.030 0.000 0.950 257 A CA -0.704 51.353 52.037 0.034 0.000 0.986 257 A CB -0.127 18.900 19.000 0.045 0.000 1.104 257 A HN 0.620 nan 8.150 nan 0.000 0.481 258 T N 3.046 117.615 114.554 0.024 0.000 2.747 258 T HA 0.418 4.769 4.350 0.001 0.000 0.301 258 T C 0.211 174.920 174.700 0.015 0.000 0.952 258 T CA -0.433 61.679 62.100 0.020 0.000 0.983 258 T CB 0.149 69.029 68.868 0.019 0.000 0.930 258 T HN 0.628 nan 8.240 nan 0.000 0.494 259 R N 1.635 122.144 120.500 0.014 0.000 2.732 259 R HA 0.769 5.109 4.340 0.001 0.000 0.278 259 R C -0.246 176.059 176.300 0.009 0.000 0.976 259 R CA -1.091 55.015 56.100 0.010 0.000 0.963 259 R CB 0.729 31.034 30.300 0.008 0.000 1.150 259 R HN 0.523 nan 8.270 nan 0.000 0.478 260 A N 2.859 125.683 122.820 0.007 0.000 2.565 260 A HA 0.098 4.418 4.320 0.001 0.000 0.237 260 A C 0.030 177.618 177.584 0.006 0.000 1.053 260 A CA 0.106 52.147 52.037 0.006 0.000 0.755 260 A CB 0.112 19.115 19.000 0.005 0.000 0.980 260 A HN 0.515 nan 8.150 nan 0.000 0.506 261 K N 1.168 121.572 120.400 0.006 0.000 2.174 261 K HA 0.508 4.829 4.320 0.001 0.000 0.275 261 K C 0.138 176.741 176.600 0.005 0.000 1.015 261 K CA -0.230 56.061 56.287 0.006 0.000 0.933 261 K CB 1.411 33.915 32.500 0.006 0.000 1.025 261 K HN 0.711 nan 8.250 nan 0.000 0.463 262 V N 0.000 119.916 119.914 0.004 0.000 2.409 262 V HA 0.000 4.121 4.120 0.001 0.000 0.244 262 V CA 0.000 62.302 62.300 0.003 0.000 1.235 262 V CB 0.000 31.825 31.823 0.003 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556