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 2f7y_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAKIGIVTVS DRASAGIYED ISGKAIIDTL NDYLTSEWEP IYQVIPDEQD DATA SEQUENCE VIETTLIKXA DEQDCCLIVT TGGTGPAKRD VTPEATEAVC DRXXPGFGEL DATA SEQUENCE XRAESLKFVP TAILSRQTAG LRGDSLIVNL PGKPKSIREC LDAVFPAIPY DATA SEQUENCE CIDLXEGPYL ECNEAVIKPF RPK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.673 176.600 0.121 0.000 0.988 3 K CA 0.000 56.348 56.287 0.101 0.000 0.838 3 K CB 0.000 32.547 32.500 0.078 0.000 1.064 4 A N 3.100 126.020 122.820 0.167 0.000 2.454 4 A HA 0.269 4.590 4.320 0.001 0.000 0.260 4 A C -0.539 177.183 177.584 0.230 0.000 1.106 4 A CA 0.079 52.229 52.037 0.189 0.000 0.780 4 A CB 0.025 19.153 19.000 0.214 0.000 1.044 4 A HN 0.578 nan 8.150 nan 0.000 0.498 5 K N 2.363 122.870 120.400 0.179 0.000 2.213 5 K HA 0.575 4.896 4.320 0.001 0.000 0.270 5 K C -1.112 175.619 176.600 0.218 0.000 1.002 5 K CA 0.110 56.512 56.287 0.191 0.000 0.868 5 K CB 1.568 34.139 32.500 0.118 0.000 1.093 5 K HN 0.649 nan 8.250 nan 0.000 0.454 6 I N 2.040 122.804 120.570 0.323 0.000 2.389 6 I HA 0.262 4.433 4.170 0.001 0.000 0.288 6 I C 0.507 176.780 176.117 0.260 0.000 0.999 6 I CA -0.756 60.715 61.300 0.284 0.000 1.129 6 I CB 1.978 40.153 38.000 0.290 0.000 1.288 6 I HN 0.646 nan 8.210 nan 0.000 0.444 7 G N 6.574 115.478 108.800 0.174 0.000 2.415 7 G HA2 0.633 4.594 3.960 0.001 0.000 0.269 7 G HA3 0.633 4.594 3.960 0.001 0.000 0.269 7 G C -0.775 174.227 174.900 0.171 0.000 1.209 7 G CA -0.169 45.024 45.100 0.156 0.000 0.835 7 G HN 0.429 nan 8.290 nan 0.000 0.534 8 I N 1.361 122.055 120.570 0.207 0.000 2.447 8 I HA 0.290 4.461 4.170 0.001 0.000 0.287 8 I C -0.442 175.816 176.117 0.234 0.000 1.023 8 I CA -0.622 60.816 61.300 0.229 0.000 1.083 8 I CB 2.488 40.651 38.000 0.273 0.000 1.245 8 I HN 0.176 nan 8.210 nan 0.000 0.434 9 V N 4.801 124.806 119.914 0.152 0.000 2.376 9 V HA 0.407 4.528 4.120 0.001 0.000 0.287 9 V C -0.075 176.071 176.094 0.088 0.000 1.015 9 V CA -0.553 61.798 62.300 0.085 0.000 0.834 9 V CB 1.705 33.555 31.823 0.045 0.000 1.001 9 V HN 0.717 nan 8.190 nan 0.000 0.428 10 T N 4.785 119.386 114.554 0.079 0.000 2.729 10 T HA 0.376 4.726 4.350 0.001 0.000 0.296 10 T C 0.008 174.717 174.700 0.016 0.000 0.928 10 T CA -0.172 61.969 62.100 0.070 0.000 1.045 10 T CB 1.055 69.993 68.868 0.117 0.000 0.902 10 T HN 0.355 nan 8.240 nan 0.000 0.500 11 V N 3.969 123.894 119.914 0.018 0.000 2.277 11 V HA 0.607 4.727 4.120 0.001 0.000 0.269 11 V C 0.165 176.256 176.094 -0.005 0.000 1.036 11 V CA -0.461 61.839 62.300 0.001 0.000 0.821 11 V CB 0.682 32.507 31.823 0.004 0.000 1.052 11 V HN 0.901 nan 8.190 nan 0.000 0.462 12 S N 2.672 118.360 115.700 -0.021 0.000 2.652 12 S HA 0.293 4.764 4.470 0.001 0.000 0.273 12 S C 0.398 174.961 174.600 -0.061 0.000 1.172 12 S CA -0.621 57.557 58.200 -0.037 0.000 1.009 12 S CB 1.578 64.760 63.200 -0.029 0.000 1.094 12 S HN 0.647 nan 8.310 nan 0.000 0.471 13 D N 3.512 123.870 120.400 -0.070 0.000 2.127 13 D HA -0.133 4.508 4.640 0.001 0.000 0.190 13 D C 1.811 178.029 176.300 -0.136 0.000 1.000 13 D CA 1.619 55.567 54.000 -0.087 0.000 0.839 13 D CB -0.008 40.743 40.800 -0.082 0.000 0.955 13 D HN 0.611 nan 8.370 nan 0.000 0.446 14 R N 0.204 120.576 120.500 -0.213 0.000 2.120 14 R HA 0.001 4.342 4.340 0.001 0.000 0.234 14 R C 2.184 178.271 176.300 -0.355 0.000 1.123 14 R CA 1.177 57.027 56.100 -0.417 0.000 0.975 14 R CB -0.154 29.736 30.300 -0.682 0.000 0.866 14 R HN 0.133 nan 8.270 nan 0.000 0.446 15 A N 0.236 122.963 122.820 -0.155 0.000 1.930 15 A HA -0.112 4.209 4.320 0.001 0.000 0.215 15 A C 2.062 179.642 177.584 -0.007 0.000 1.176 15 A CA 1.486 53.513 52.037 -0.018 0.000 0.632 15 A CB -0.350 18.666 19.000 0.026 0.000 0.819 15 A HN 0.399 nan 8.150 nan 0.000 0.445 16 S N -0.112 115.563 115.700 -0.043 0.000 2.461 16 S HA 0.197 4.667 4.470 0.001 0.000 0.228 16 S C 1.942 176.523 174.600 -0.031 0.000 1.005 16 S CA 0.941 59.117 58.200 -0.040 0.000 0.942 16 S CB -0.385 62.784 63.200 -0.051 0.000 0.776 16 S HN 0.770 nan 8.310 nan 0.000 0.514 17 A N 1.337 124.129 122.820 -0.045 0.000 2.019 17 A HA 0.424 4.745 4.320 0.001 0.000 0.219 17 A C 2.030 179.629 177.584 0.025 0.000 1.164 17 A CA 1.433 53.454 52.037 -0.026 0.000 0.644 17 A CB -1.134 17.829 19.000 -0.062 0.000 0.805 17 A HN 1.480 nan 8.150 nan 0.000 0.449 18 G N -1.620 107.214 108.800 0.057 0.000 2.352 18 G HA2 -0.225 3.735 3.960 0.001 0.000 0.204 18 G HA3 -0.225 3.735 3.960 0.001 0.000 0.204 18 G C 0.983 175.964 174.900 0.135 0.000 1.004 18 G CA 0.344 45.494 45.100 0.083 0.000 0.648 18 G HN 0.475 nan 8.290 nan 0.000 0.491 19 I N -0.666 120.041 120.570 0.228 0.000 2.296 19 I HA 0.315 4.486 4.170 0.001 0.000 0.242 19 I C 1.337 177.487 176.117 0.056 0.000 1.087 19 I CA 1.223 62.609 61.300 0.143 0.000 1.393 19 I CB 0.265 38.318 38.000 0.088 0.000 1.093 19 I HN 0.355 nan 8.210 nan 0.000 0.421 20 Y N 1.541 121.847 120.300 0.010 0.000 3.233 20 Y HA -0.237 4.313 4.550 0.001 0.000 0.201 20 Y C 0.473 176.385 175.900 0.020 0.000 1.486 20 Y CA 0.220 58.328 58.100 0.012 0.000 1.326 20 Y CB -1.548 36.917 38.460 0.009 0.000 1.460 20 Y HN 0.457 nan 8.280 nan 0.000 0.512 21 E N -0.368 119.910 120.200 0.130 0.000 2.349 21 E HA 0.313 4.664 4.350 0.001 0.000 0.262 21 E C -0.303 176.363 176.600 0.111 0.000 1.088 21 E CA -0.665 55.796 56.400 0.102 0.000 0.899 21 E CB 1.053 30.785 29.700 0.053 0.000 1.044 21 E HN 0.211 nan 8.360 nan 0.000 0.420 22 D N 2.669 123.137 120.400 0.113 0.000 2.500 22 D HA 0.098 4.738 4.640 0.001 0.000 0.219 22 D C 0.457 176.804 176.300 0.078 0.000 1.137 22 D CA -0.593 53.480 54.000 0.122 0.000 0.946 22 D CB 0.147 41.066 40.800 0.199 0.000 1.022 22 D HN 0.559 nan 8.370 nan 0.000 0.518 23 I N 0.945 121.549 120.570 0.056 0.000 2.546 23 I HA -0.038 4.132 4.170 0.001 0.000 0.255 23 I C 1.940 178.066 176.117 0.016 0.000 1.163 23 I CA 0.955 62.269 61.300 0.024 0.000 1.457 23 I CB -0.839 37.171 38.000 0.017 0.000 1.092 23 I HN 0.271 nan 8.210 nan 0.000 0.434 24 S N 1.061 116.782 115.700 0.036 0.000 2.425 24 S HA 0.137 4.608 4.470 0.001 0.000 0.225 24 S C 2.125 176.745 174.600 0.033 0.000 1.024 24 S CA 0.441 58.659 58.200 0.029 0.000 0.951 24 S CB -1.261 61.960 63.200 0.035 0.000 0.796 24 S HN 0.487 nan 8.310 nan 0.000 0.498 25 G N 2.242 111.082 108.800 0.066 0.000 2.422 25 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 25 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 25 G C 1.432 176.274 174.900 -0.097 0.000 1.140 25 G CA 0.934 46.061 45.100 0.045 0.000 0.775 25 G HN 0.694 nan 8.290 nan 0.000 0.545 26 K N 0.771 121.117 120.400 -0.090 0.000 2.057 26 K HA 0.191 4.512 4.320 0.001 0.000 0.206 26 K C 2.576 179.129 176.600 -0.079 0.000 1.050 26 K CA 1.508 57.730 56.287 -0.109 0.000 0.935 26 K CB -0.437 32.020 32.500 -0.070 0.000 0.715 26 K HN 0.124 nan 8.250 nan 0.000 0.439 27 A N 1.080 123.865 122.820 -0.057 0.000 1.972 27 A HA -0.064 4.256 4.320 0.001 0.000 0.219 27 A C 2.115 179.647 177.584 -0.086 0.000 1.169 27 A CA 1.420 53.418 52.037 -0.065 0.000 0.635 27 A CB -0.535 18.436 19.000 -0.049 0.000 0.810 27 A HN 0.407 nan 8.150 nan 0.000 0.446 28 I N -0.824 119.707 120.570 -0.065 0.000 2.277 28 I HA -0.170 4.001 4.170 0.001 0.000 0.243 28 I C 2.234 178.310 176.117 -0.069 0.000 1.094 28 I CA 1.004 62.263 61.300 -0.068 0.000 1.393 28 I CB -0.236 37.759 38.000 -0.009 0.000 1.078 28 I HN 0.265 nan 8.210 nan 0.000 0.417 29 I N 0.788 121.344 120.570 -0.022 0.000 2.226 29 I HA -0.315 3.856 4.170 0.001 0.000 0.245 29 I C 2.016 178.157 176.117 0.040 0.000 1.100 29 I CA 1.369 62.720 61.300 0.086 0.000 1.374 29 I CB -0.395 37.608 38.000 0.006 0.000 1.057 29 I HN 0.224 nan 8.210 nan 0.000 0.413 30 D N 0.258 120.627 120.400 -0.052 0.000 2.117 30 D HA -0.146 4.494 4.640 0.001 0.000 0.197 30 D C 2.237 178.438 176.300 -0.165 0.000 0.987 30 D CA 1.525 55.479 54.000 -0.076 0.000 0.829 30 D CB -0.313 40.437 40.800 -0.085 0.000 0.961 30 D HN 0.252 nan 8.370 nan 0.000 0.460 31 T N 0.797 115.190 114.554 -0.269 0.000 2.777 31 T HA -0.034 4.317 4.350 0.001 0.000 0.266 31 T C 2.187 176.400 174.700 -0.811 0.000 1.040 31 T CA 0.476 62.252 62.100 -0.541 0.000 1.141 31 T CB -0.164 68.374 68.868 -0.548 0.000 0.868 31 T HN 0.112 nan 8.240 nan 0.000 0.444 32 L N 1.088 121.969 121.223 -0.570 0.000 2.093 32 L HA -0.067 4.274 4.340 0.001 0.000 0.208 32 L C 2.494 179.141 176.870 -0.372 0.000 1.085 32 L CA 0.798 55.250 54.840 -0.647 0.000 0.755 32 L CB -0.517 41.088 42.059 -0.757 0.000 0.904 32 L HN 0.178 nan 8.230 nan 0.000 0.435 33 N N -0.103 118.573 118.700 -0.041 0.000 2.244 33 N HA -0.171 4.570 4.740 0.001 0.000 0.183 33 N C 1.432 176.943 175.510 0.003 0.000 1.016 33 N CA 1.130 54.252 53.050 0.119 0.000 0.866 33 N CB -0.275 38.307 38.487 0.159 0.000 0.980 33 N HN 0.262 nan 8.380 nan 0.000 0.430 34 D N -0.226 120.109 120.400 -0.109 0.000 2.117 34 D HA -0.129 4.512 4.640 0.001 0.000 0.197 34 D C 1.643 177.964 176.300 0.034 0.000 0.987 34 D CA 0.916 54.870 54.000 -0.076 0.000 0.829 34 D CB -0.128 40.570 40.800 -0.170 0.000 0.961 34 D HN 0.275 nan 8.370 nan 0.000 0.460 35 Y N 0.372 120.554 120.300 -0.198 0.000 2.176 35 Y HA 0.145 4.696 4.550 0.001 0.000 0.291 35 Y C 1.270 177.079 175.900 -0.151 0.000 1.122 35 Y CA 0.122 58.072 58.100 -0.250 0.000 1.128 35 Y CB -0.779 37.325 38.460 -0.594 0.000 1.005 35 Y HN -0.106 nan 8.280 nan 0.000 0.509 36 L N 0.822 122.048 121.223 0.006 0.000 2.326 36 L HA 0.190 4.531 4.340 0.001 0.000 0.278 36 L C 1.270 178.200 176.870 0.100 0.000 1.092 36 L CA 0.126 54.980 54.840 0.023 0.000 0.810 36 L CB 1.344 43.328 42.059 -0.125 0.000 1.153 36 L HN 0.115 nan 8.230 nan 0.000 0.439 37 T N -3.458 111.162 114.554 0.110 0.000 2.990 37 T HA 0.086 4.437 4.350 0.001 0.000 0.250 37 T C 0.741 175.525 174.700 0.139 0.000 1.041 37 T CA -0.023 62.147 62.100 0.116 0.000 1.010 37 T CB 0.180 69.103 68.868 0.091 0.000 1.003 37 T HN 0.546 nan 8.240 nan 0.000 0.499 38 S N 1.190 116.984 115.700 0.156 0.000 2.617 38 S HA 0.388 4.859 4.470 0.001 0.000 0.269 38 S C -0.257 174.490 174.600 0.245 0.000 1.292 38 S CA -0.870 57.435 58.200 0.175 0.000 1.010 38 S CB 0.877 64.180 63.200 0.172 0.000 0.944 38 S HN 0.436 nan 8.310 nan 0.000 0.536 39 E N 2.194 122.519 120.200 0.208 0.000 2.417 39 E HA 0.142 4.492 4.350 0.001 0.000 0.261 39 E C -0.437 176.362 176.600 0.331 0.000 1.000 39 E CA 0.140 56.669 56.400 0.215 0.000 0.919 39 E CB 0.356 30.128 29.700 0.120 0.000 0.955 39 E HN 0.664 nan 8.360 nan 0.000 0.455 40 W N 2.676 124.003 121.300 0.047 0.000 3.107 40 W HA 0.513 5.174 4.660 0.001 0.000 0.331 40 W C -1.235 175.306 176.519 0.035 0.000 1.204 40 W CA -1.198 56.176 57.345 0.049 0.000 1.184 40 W CB 0.513 30.011 29.460 0.063 0.000 1.421 40 W HN 0.437 nan 8.180 nan 0.000 0.544 41 E N 4.139 124.354 120.200 0.026 0.000 2.158 41 E HA 0.404 4.754 4.350 0.001 0.000 0.271 41 E C -2.290 174.273 176.600 -0.062 0.000 0.911 41 E CA -2.408 53.884 56.400 -0.180 0.000 0.767 41 E CB 2.221 31.891 29.700 -0.049 0.000 1.120 41 E HN -0.020 nan 8.360 nan 0.000 0.405 42 P HA 0.155 nan 4.420 nan 0.000 0.282 42 P C -0.606 176.731 177.300 0.061 0.000 1.262 42 P CA -0.285 62.810 63.100 -0.008 0.000 0.773 42 P CB 0.646 32.222 31.700 -0.206 0.000 0.879 43 I N 5.217 125.878 120.570 0.153 0.000 2.306 43 I HA 0.233 4.404 4.170 0.001 0.000 0.288 43 I C -0.123 176.116 176.117 0.203 0.000 1.036 43 I CA -0.817 60.565 61.300 0.136 0.000 1.221 43 I CB -0.139 37.924 38.000 0.106 0.000 1.385 43 I HN 0.382 nan 8.210 nan 0.000 0.472 44 Y N 6.851 127.169 120.300 0.031 0.000 2.393 44 Y HA 0.573 5.124 4.550 0.001 0.000 0.341 44 Y C -0.696 175.217 175.900 0.021 0.000 0.988 44 Y CA -0.588 57.532 58.100 0.032 0.000 1.078 44 Y CB 1.415 39.889 38.460 0.024 0.000 1.203 44 Y HN 0.494 nan 8.280 nan 0.000 0.453 45 Q N 4.544 124.098 119.800 -0.410 0.000 2.340 45 Q HA 0.500 4.840 4.340 0.001 0.000 0.276 45 Q C -1.756 173.964 176.000 -0.465 0.000 1.048 45 Q CA -0.904 54.645 55.803 -0.423 0.000 0.832 45 Q CB 2.887 31.530 28.738 -0.158 0.000 1.373 45 Q HN 0.558 nan 8.270 nan 0.000 0.409 46 V N 3.752 123.423 119.914 -0.405 0.000 2.459 46 V HA 0.688 4.808 4.120 0.001 0.000 0.295 46 V C 0.010 176.027 176.094 -0.129 0.000 1.029 46 V CA -0.589 61.579 62.300 -0.220 0.000 0.874 46 V CB 1.672 33.385 31.823 -0.182 0.000 0.985 46 V HN 0.710 nan 8.190 nan 0.000 0.438 47 I N 2.431 122.954 120.570 -0.078 0.000 3.006 47 I HA 0.725 4.895 4.170 0.001 0.000 0.306 47 I C -2.924 173.167 176.117 -0.044 0.000 1.250 47 I CA -2.531 58.734 61.300 -0.058 0.000 0.996 47 I CB 2.782 40.752 38.000 -0.049 0.000 1.261 47 I HN 0.362 nan 8.210 nan 0.000 0.442 48 P HA 0.070 nan 4.420 nan 0.000 0.272 48 P C -0.768 176.514 177.300 -0.030 0.000 1.240 48 P CA -0.002 63.075 63.100 -0.038 0.000 0.791 48 P CB 0.496 32.174 31.700 -0.037 0.000 0.978 49 D N 1.263 121.645 120.400 -0.030 0.000 2.662 49 D HA 0.045 4.686 4.640 0.001 0.000 0.228 49 D C -0.060 176.229 176.300 -0.019 0.000 1.090 49 D CA 1.175 55.162 54.000 -0.022 0.000 1.118 49 D CB -0.514 40.271 40.800 -0.024 0.000 1.129 49 D HN 0.326 nan 8.370 nan 0.000 0.472 50 E N 0.518 120.707 120.200 -0.017 0.000 2.302 50 E HA 0.041 4.392 4.350 0.001 0.000 0.263 50 E C 0.628 177.220 176.600 -0.013 0.000 0.897 50 E CA -0.409 55.982 56.400 -0.016 0.000 0.809 50 E CB 1.464 31.153 29.700 -0.018 0.000 1.270 50 E HN 0.025 nan 8.360 nan 0.000 0.410 51 Q N 2.855 122.648 119.800 -0.010 0.000 2.084 51 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 51 Q C 0.914 176.909 176.000 -0.009 0.000 0.978 51 Q CA 2.284 58.082 55.803 -0.008 0.000 0.844 51 Q CB 0.218 28.952 28.738 -0.007 0.000 0.898 51 Q HN 0.675 nan 8.270 nan 0.000 0.426 52 D N -0.417 119.977 120.400 -0.010 0.000 2.144 52 D HA -0.149 4.491 4.640 0.001 0.000 0.199 52 D C 1.845 178.139 176.300 -0.011 0.000 0.984 52 D CA 1.287 55.281 54.000 -0.010 0.000 0.834 52 D CB -0.566 40.229 40.800 -0.009 0.000 0.955 52 D HN 0.253 nan 8.370 nan 0.000 0.465 53 V N 1.060 120.966 119.914 -0.013 0.000 2.379 53 V HA -0.168 3.952 4.120 0.001 0.000 0.245 53 V C 2.739 178.824 176.094 -0.015 0.000 1.044 53 V CA 1.123 63.413 62.300 -0.016 0.000 1.036 53 V CB -0.549 31.262 31.823 -0.020 0.000 0.664 53 V HN 0.156 nan 8.190 nan 0.000 0.453 54 I N 0.278 120.840 120.570 -0.013 0.000 2.127 54 I HA -0.281 3.889 4.170 0.001 0.000 0.241 54 I C 2.579 178.691 176.117 -0.008 0.000 1.075 54 I CA 1.917 63.211 61.300 -0.010 0.000 1.334 54 I CB -0.659 37.337 38.000 -0.007 0.000 1.040 54 I HN 0.345 nan 8.210 nan 0.000 0.405 55 E N 0.614 120.809 120.200 -0.008 0.000 2.049 55 E HA -0.225 4.126 4.350 0.001 0.000 0.198 55 E C 2.219 178.815 176.600 -0.008 0.000 1.007 55 E CA 2.145 58.541 56.400 -0.008 0.000 0.809 55 E CB -0.370 29.326 29.700 -0.008 0.000 0.749 55 E HN 0.493 nan 8.360 nan 0.000 0.450 56 T N 0.730 115.279 114.554 -0.009 0.000 2.684 56 T HA -0.162 4.188 4.350 0.001 0.000 0.267 56 T C 2.060 176.755 174.700 -0.008 0.000 1.036 56 T CA 1.874 63.969 62.100 -0.009 0.000 1.148 56 T CB -0.524 68.337 68.868 -0.010 0.000 0.863 56 T HN 0.225 nan 8.240 nan 0.000 0.436 57 T N 2.653 117.201 114.554 -0.010 0.000 2.684 57 T HA -0.014 4.337 4.350 0.001 0.000 0.267 57 T C 2.014 176.714 174.700 -0.001 0.000 1.036 57 T CA 1.015 63.110 62.100 -0.008 0.000 1.148 57 T CB -0.546 68.314 68.868 -0.013 0.000 0.863 57 T HN 0.257 nan 8.240 nan 0.000 0.436 58 L N 0.151 121.373 121.223 -0.001 0.000 2.046 58 L HA -0.038 4.303 4.340 0.001 0.000 0.208 58 L C 2.548 179.418 176.870 0.001 0.000 1.077 58 L CA 1.193 56.035 54.840 0.002 0.000 0.747 58 L CB -0.651 41.406 42.059 -0.003 0.000 0.896 58 L HN 0.263 nan 8.230 nan 0.000 0.432 59 I N -0.137 120.431 120.570 -0.002 0.000 2.163 59 I HA -0.261 3.910 4.170 0.001 0.000 0.243 59 I C 1.798 177.915 176.117 0.001 0.000 1.085 59 I CA 0.917 62.216 61.300 -0.003 0.000 1.347 59 I CB -0.278 37.719 38.000 -0.004 0.000 1.044 59 I HN 0.221 nan 8.210 nan 0.000 0.408 63 D N -0.128 120.276 120.400 0.006 0.000 2.323 63 D HA 0.119 4.759 4.640 0.001 0.000 0.218 63 D C 1.645 177.949 176.300 0.007 0.000 0.973 63 D CA 1.084 55.086 54.000 0.004 0.000 0.890 63 D CB 0.258 41.058 40.800 0.001 0.000 1.011 63 D HN 0.404 nan 8.370 nan 0.000 0.499 64 E N 0.209 120.414 120.200 0.009 0.000 2.201 64 E HA 0.098 4.449 4.350 0.001 0.000 0.193 64 E C 1.494 178.102 176.600 0.014 0.000 0.957 64 E CA 0.410 56.815 56.400 0.010 0.000 0.858 64 E CB 0.115 29.820 29.700 0.007 0.000 0.816 64 E HN 0.317 nan 8.360 nan 0.000 0.475 65 Q N 0.648 120.460 119.800 0.019 0.000 2.319 65 Q HA 0.018 4.358 4.340 0.001 0.000 0.202 65 Q C -0.636 175.384 176.000 0.033 0.000 0.896 65 Q CA -0.053 55.766 55.803 0.027 0.000 0.942 65 Q CB 0.564 29.320 28.738 0.031 0.000 1.083 65 Q HN 0.078 nan 8.270 nan 0.000 0.510 66 D N 0.099 120.516 120.400 0.028 0.000 2.701 66 D HA -0.170 4.470 4.640 0.001 0.000 0.235 66 D C -0.829 175.496 176.300 0.042 0.000 1.155 66 D CA 0.541 54.558 54.000 0.029 0.000 0.649 66 D CB -1.910 38.906 40.800 0.027 0.000 1.050 66 D HN 0.332 nan 8.370 nan 0.000 0.425 67 C N 0.672 119.999 119.300 0.046 0.000 2.629 67 C HA 0.180 4.641 4.460 0.001 0.000 0.410 67 C C 2.585 177.601 174.990 0.043 0.000 1.339 67 C CA -0.371 58.684 59.018 0.062 0.000 1.810 67 C CB -0.170 27.612 27.740 0.070 0.000 2.549 67 C HN 0.735 nan 8.230 nan 0.000 0.589 68 C N 2.300 121.630 119.300 0.050 0.000 2.512 68 C HA 0.412 4.872 4.460 0.001 0.000 0.276 68 C C 0.320 175.314 174.990 0.008 0.000 1.368 68 C CA 0.041 59.072 59.018 0.022 0.000 1.755 68 C CB -1.344 26.410 27.740 0.024 0.000 2.008 68 C HN 0.777 nan 8.230 nan 0.000 0.511 69 L N 0.634 121.878 121.223 0.035 0.000 2.408 69 L HA 0.783 5.123 4.340 0.001 0.000 0.268 69 L C -1.253 175.651 176.870 0.057 0.000 0.986 69 L CA -0.879 53.979 54.840 0.030 0.000 0.820 69 L CB 1.583 43.670 42.059 0.047 0.000 1.303 69 L HN 0.256 nan 8.230 nan 0.000 0.411 70 I N 5.731 126.324 120.570 0.039 0.000 2.478 70 I HA 0.510 4.681 4.170 0.001 0.000 0.287 70 I C -0.761 175.387 176.117 0.051 0.000 1.042 70 I CA -0.992 60.340 61.300 0.053 0.000 1.067 70 I CB 2.036 40.056 38.000 0.034 0.000 1.233 70 I HN 0.464 nan 8.210 nan 0.000 0.431 71 V N 2.158 122.120 119.914 0.079 0.000 2.459 71 V HA 0.809 4.930 4.120 0.001 0.000 0.295 71 V C 0.117 176.258 176.094 0.078 0.000 1.029 71 V CA -0.328 62.020 62.300 0.079 0.000 0.874 71 V CB 1.342 33.224 31.823 0.099 0.000 0.985 71 V HN 0.809 nan 8.190 nan 0.000 0.438 72 T N 0.463 115.055 114.554 0.062 0.000 2.918 72 T HA 0.757 5.107 4.350 0.001 0.000 0.286 72 T C -0.180 174.556 174.700 0.059 0.000 1.026 72 T CA -0.346 61.788 62.100 0.058 0.000 1.031 72 T CB 1.804 70.694 68.868 0.037 0.000 1.046 72 T HN 1.212 nan 8.240 nan 0.000 0.479 73 T N 0.191 114.780 114.554 0.058 0.000 2.928 73 T HA 0.672 5.023 4.350 0.001 0.000 0.296 73 T C -0.108 174.617 174.700 0.041 0.000 1.000 73 T CA 0.738 62.870 62.100 0.052 0.000 0.989 73 T CB 0.305 69.208 68.868 0.058 0.000 1.005 73 T HN 2.035 nan 8.240 nan 0.000 0.442 74 G N 1.938 110.757 108.800 0.032 0.000 2.587 74 G HA2 0.425 4.386 3.960 0.001 0.000 0.686 74 G HA3 0.425 4.386 3.960 0.001 0.000 0.686 74 G C 0.542 175.453 174.900 0.018 0.000 1.236 74 G CA 0.388 45.502 45.100 0.023 0.000 0.820 74 G HN 2.151 nan 8.290 nan 0.000 0.645 75 G N -1.099 107.708 108.800 0.012 0.000 2.182 75 G HA2 0.159 4.120 3.960 0.001 0.000 0.248 75 G HA3 0.159 4.120 3.960 0.001 0.000 0.248 75 G C 0.909 175.816 174.900 0.012 0.000 1.042 75 G CA 1.588 46.693 45.100 0.008 0.000 0.775 75 G HN 2.611 nan 8.290 nan 0.000 0.501 76 T N -2.747 111.816 114.554 0.017 0.000 3.200 76 T HA 0.600 4.951 4.350 0.001 0.000 0.284 76 T C 1.229 175.940 174.700 0.020 0.000 1.009 76 T CA 0.865 62.976 62.100 0.019 0.000 0.907 76 T CB 1.081 69.965 68.868 0.027 0.000 1.120 76 T HN 1.289 nan 8.240 nan 0.000 0.534 77 G N 2.329 111.139 108.800 0.017 0.000 2.563 77 G HA2 0.512 4.473 3.960 0.001 0.000 0.283 77 G HA3 0.512 4.473 3.960 0.001 0.000 0.283 77 G C -1.319 173.589 174.900 0.014 0.000 1.309 77 G CA -1.484 43.626 45.100 0.016 0.000 1.022 77 G HN 0.093 nan 8.290 nan 0.000 0.501 78 P HA 0.115 nan 4.420 nan 0.000 0.237 78 P C 0.782 178.087 177.300 0.008 0.000 1.178 78 P CA 0.551 63.657 63.100 0.011 0.000 0.766 78 P CB 0.087 31.794 31.700 0.012 0.000 0.876 79 A N 1.870 124.694 122.820 0.007 0.000 2.445 79 A HA 0.095 4.416 4.320 0.001 0.000 0.242 79 A C 1.606 179.192 177.584 0.003 0.000 1.075 79 A CA -0.196 51.844 52.037 0.004 0.000 0.777 79 A CB 0.305 19.307 19.000 0.003 0.000 1.013 79 A HN 0.127 nan 8.150 nan 0.000 0.493 80 K N 2.172 122.573 120.400 0.001 0.000 2.288 80 K HA -0.153 4.168 4.320 0.001 0.000 0.201 80 K C 1.453 178.052 176.600 -0.002 0.000 1.048 80 K CA 1.352 57.639 56.287 0.000 0.000 0.956 80 K CB -0.189 32.311 32.500 0.000 0.000 0.746 80 K HN 0.847 nan 8.250 nan 0.000 0.461 81 R N 1.245 121.742 120.500 -0.004 0.000 2.235 81 R HA -0.003 4.338 4.340 0.001 0.000 0.213 81 R C -0.492 175.804 176.300 -0.005 0.000 1.059 81 R CA 0.767 56.863 56.100 -0.006 0.000 0.997 81 R CB -0.394 29.900 30.300 -0.010 0.000 0.884 81 R HN -0.024 nan 8.270 nan 0.000 0.462 82 D N 2.160 122.559 120.400 -0.002 0.000 2.383 82 D HA 0.040 4.681 4.640 0.001 0.000 0.245 82 D C 0.691 176.992 176.300 0.002 0.000 1.263 82 D CA 0.070 54.071 54.000 0.001 0.000 0.936 82 D CB 1.658 42.461 40.800 0.005 0.000 1.053 82 D HN 0.181 nan 8.370 nan 0.000 0.507 83 V N -0.147 119.767 119.914 -0.000 0.000 3.276 83 V HA 0.080 4.201 4.120 0.001 0.000 0.319 83 V C 1.583 177.678 176.094 0.001 0.000 1.427 83 V CA -0.207 62.093 62.300 -0.000 0.000 1.102 83 V CB 0.217 32.038 31.823 -0.003 0.000 1.020 83 V HN 0.210 nan 8.190 nan 0.000 0.456 84 T N 2.199 116.755 114.554 0.003 0.000 2.720 84 T HA -0.068 4.283 4.350 0.001 0.000 0.268 84 T C -0.242 174.460 174.700 0.004 0.000 1.037 84 T CA 2.622 64.725 62.100 0.005 0.000 1.144 84 T CB -1.038 67.835 68.868 0.010 0.000 0.864 84 T HN 0.533 nan 8.240 nan 0.000 0.444 85 P HA 0.025 nan 4.420 nan 0.000 0.217 85 P C 1.300 178.601 177.300 0.002 0.000 1.151 85 P CA 0.918 64.021 63.100 0.006 0.000 0.828 85 P CB 0.028 31.735 31.700 0.011 0.000 0.788 86 E N -0.002 120.199 120.200 0.001 0.000 2.031 86 E HA -0.159 4.192 4.350 0.001 0.000 0.193 86 E C 2.189 178.787 176.600 -0.003 0.000 0.994 86 E CA 1.648 58.047 56.400 -0.001 0.000 0.800 86 E CB -1.180 28.519 29.700 -0.001 0.000 0.752 86 E HN 0.082 nan 8.360 nan 0.000 0.447 87 A N 0.203 123.021 122.820 -0.004 0.000 1.917 87 A HA -0.247 4.074 4.320 0.001 0.000 0.219 87 A C 2.371 179.950 177.584 -0.008 0.000 1.182 87 A CA 2.256 54.290 52.037 -0.006 0.000 0.633 87 A CB -1.085 17.912 19.000 -0.005 0.000 0.819 87 A HN 0.291 nan 8.150 nan 0.000 0.448 88 T N -0.796 113.753 114.554 -0.008 0.000 2.737 88 T HA -0.117 4.234 4.350 0.001 0.000 0.265 88 T C 1.868 176.557 174.700 -0.017 0.000 1.038 88 T CA 1.600 63.691 62.100 -0.014 0.000 1.144 88 T CB -0.226 68.633 68.868 -0.015 0.000 0.866 88 T HN 0.651 nan 8.240 nan 0.000 0.434 89 E N 1.022 121.214 120.200 -0.013 0.000 2.085 89 E HA -0.101 4.249 4.350 0.001 0.000 0.194 89 E C 2.249 178.842 176.600 -0.012 0.000 0.994 89 E CA 1.175 57.568 56.400 -0.012 0.000 0.801 89 E CB -0.307 29.389 29.700 -0.007 0.000 0.743 89 E HN 0.473 nan 8.360 nan 0.000 0.453 90 A N 0.034 122.848 122.820 -0.010 0.000 1.930 90 A HA -0.131 4.190 4.320 0.001 0.000 0.217 90 A C 2.341 179.918 177.584 -0.011 0.000 1.175 90 A CA 1.660 53.692 52.037 -0.009 0.000 0.627 90 A CB -0.613 18.383 19.000 -0.007 0.000 0.815 90 A HN 0.328 nan 8.150 nan 0.000 0.443 91 V N -3.664 116.242 119.914 -0.013 0.000 3.406 91 V HA 0.124 4.245 4.120 0.001 0.000 0.263 91 V C 0.892 176.974 176.094 -0.019 0.000 1.172 91 V CA -0.143 62.148 62.300 -0.014 0.000 1.140 91 V CB -1.494 30.321 31.823 -0.013 0.000 0.784 91 V HN 0.413 nan 8.190 nan 0.000 0.467 92 C N 2.394 121.680 119.300 -0.023 0.000 2.463 92 C HA 0.402 4.863 4.460 0.001 0.000 0.380 92 C C 1.557 176.532 174.990 -0.024 0.000 1.264 92 C CA -0.181 58.819 59.018 -0.030 0.000 2.161 92 C CB 0.757 28.473 27.740 -0.040 0.000 2.515 92 C HN 0.569 nan 8.230 nan 0.000 0.565 93 D N 1.151 121.535 120.400 -0.026 0.000 2.249 93 D HA 0.011 4.652 4.640 0.001 0.000 0.205 93 D C 1.059 177.347 176.300 -0.020 0.000 0.962 93 D CA 0.938 54.926 54.000 -0.021 0.000 0.860 93 D CB 0.333 41.121 40.800 -0.020 0.000 0.955 93 D HN 0.677 nan 8.370 nan 0.000 0.505 98 G N 0.413 109.311 108.800 0.162 0.000 2.475 98 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 98 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 98 G C 1.225 176.179 174.900 0.089 0.000 1.125 98 G CA 1.046 46.206 45.100 0.100 0.000 0.755 98 G HN 0.213 nan 8.290 nan 0.000 0.565 99 F N 1.303 121.261 119.950 0.013 0.000 2.098 99 F HA 0.132 4.659 4.527 0.001 0.000 0.294 99 F C 2.920 178.734 175.800 0.024 0.000 1.107 99 F CA 0.973 58.985 58.000 0.019 0.000 1.234 99 F CB -0.918 38.093 39.000 0.018 0.000 1.002 99 F HN 0.155 nan 8.300 nan 0.000 0.472 100 G N -0.209 108.725 108.800 0.222 0.000 2.476 100 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 100 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 100 G C 1.517 176.467 174.900 0.084 0.000 1.164 100 G CA 1.171 46.347 45.100 0.126 0.000 0.768 100 G HN 0.381 nan 8.290 nan 0.000 0.560 101 E N -0.221 120.020 120.200 0.068 0.000 2.049 101 E HA -0.066 4.284 4.350 0.001 0.000 0.198 101 E C 1.592 178.207 176.600 0.025 0.000 1.007 101 E CA 0.276 56.700 56.400 0.039 0.000 0.809 101 E CB -0.132 29.584 29.700 0.027 0.000 0.749 101 E HN 0.322 nan 8.360 nan 0.000 0.450 105 A N 1.462 124.301 122.820 0.032 0.000 1.969 105 A HA -0.111 4.210 4.320 0.001 0.000 0.218 105 A C 1.666 179.259 177.584 0.016 0.000 1.169 105 A CA 1.322 53.368 52.037 0.015 0.000 0.635 105 A CB -0.164 18.835 19.000 -0.000 0.000 0.810 105 A HN 0.179 nan 8.150 nan 0.000 0.445 106 E N 0.314 120.541 120.200 0.045 0.000 2.107 106 E HA -0.071 4.279 4.350 0.001 0.000 0.191 106 E C 2.255 178.956 176.600 0.169 0.000 0.982 106 E CA 1.323 57.773 56.400 0.083 0.000 0.809 106 E CB -0.425 29.340 29.700 0.108 0.000 0.756 106 E HN 0.585 nan 8.360 nan 0.000 0.459 107 S N 1.218 117.027 115.700 0.181 0.000 2.423 107 S HA -0.059 4.412 4.470 0.001 0.000 0.231 107 S C 2.048 176.761 174.600 0.188 0.000 1.014 107 S CA 0.373 58.729 58.200 0.259 0.000 0.965 107 S CB -0.119 63.178 63.200 0.162 0.000 0.785 107 S HN 0.098 nan 8.310 nan 0.000 0.495 108 L N 1.574 122.842 121.223 0.074 0.000 2.265 108 L HA -0.058 4.283 4.340 0.001 0.000 0.215 108 L C 2.173 179.008 176.870 -0.058 0.000 1.117 108 L CA 1.167 56.019 54.840 0.019 0.000 0.782 108 L CB -0.298 41.761 42.059 0.001 0.000 0.914 108 L HN 0.207 nan 8.230 nan 0.000 0.441 109 K N -1.097 119.203 120.400 -0.167 0.000 2.147 109 K HA -0.156 4.165 4.320 0.001 0.000 0.205 109 K C 1.718 178.008 176.600 -0.516 0.000 1.049 109 K CA 1.423 57.465 56.287 -0.408 0.000 0.936 109 K CB -0.157 31.976 32.500 -0.612 0.000 0.722 109 K HN 0.236 nan 8.250 nan 0.000 0.446 110 F N 0.270 120.225 119.950 0.007 0.000 2.315 110 F HA 0.024 4.551 4.527 0.001 0.000 0.284 110 F C 0.959 176.764 175.800 0.008 0.000 1.049 110 F CA -0.325 57.679 58.000 0.008 0.000 1.323 110 F CB 0.189 39.195 39.000 0.010 0.000 1.113 110 F HN -0.280 nan 8.300 nan 0.000 0.544 111 V N -2.687 117.342 119.914 0.191 0.000 2.447 111 V HA 0.422 4.542 4.120 0.001 0.000 0.292 111 V C -2.293 173.843 176.094 0.070 0.000 1.021 111 V CA -2.053 60.317 62.300 0.117 0.000 0.850 111 V CB 1.389 33.283 31.823 0.118 0.000 1.005 111 V HN -0.149 nan 8.190 nan 0.000 0.426 112 P HA -0.194 nan 4.420 nan 0.000 0.219 112 P C 1.505 178.823 177.300 0.031 0.000 1.151 112 P CA 2.487 65.604 63.100 0.029 0.000 0.850 112 P CB -0.010 31.703 31.700 0.022 0.000 0.784 113 T N -4.393 110.184 114.554 0.038 0.000 3.148 113 T HA 0.272 4.623 4.350 0.001 0.000 0.253 113 T C 1.689 176.413 174.700 0.039 0.000 1.134 113 T CA 0.486 62.606 62.100 0.034 0.000 1.051 113 T CB -0.638 68.250 68.868 0.033 0.000 0.959 113 T HN 0.021 nan 8.240 nan 0.000 0.525 114 A N 2.490 125.339 122.820 0.049 0.000 2.076 114 A HA 0.042 4.363 4.320 0.001 0.000 0.220 114 A C 2.229 179.838 177.584 0.042 0.000 1.160 114 A CA 1.321 53.390 52.037 0.053 0.000 0.653 114 A CB -0.950 18.091 19.000 0.069 0.000 0.801 114 A HN 0.868 nan 8.150 nan 0.000 0.455 115 I N -3.333 117.257 120.570 0.033 0.000 3.001 115 I HA -0.028 4.143 4.170 0.001 0.000 0.268 115 I C 1.398 177.530 176.117 0.025 0.000 1.267 115 I CA 0.938 62.254 61.300 0.027 0.000 1.472 115 I CB -0.175 37.837 38.000 0.021 0.000 1.089 115 I HN 0.186 nan 8.210 nan 0.000 0.468 116 L N 0.717 121.955 121.223 0.026 0.000 2.509 116 L HA 0.135 4.476 4.340 0.001 0.000 0.222 116 L C 1.450 178.335 176.870 0.025 0.000 1.123 116 L CA -0.018 54.836 54.840 0.023 0.000 0.856 116 L CB -0.310 41.762 42.059 0.022 0.000 0.985 116 L HN 0.258 nan 8.230 nan 0.000 0.456 117 S N 0.584 116.302 115.700 0.031 0.000 2.548 117 S HA 0.182 4.652 4.470 0.001 0.000 0.277 117 S C 1.002 175.622 174.600 0.032 0.000 1.315 117 S CA -0.410 57.810 58.200 0.033 0.000 1.050 117 S CB 0.619 63.844 63.200 0.041 0.000 0.918 117 S HN 0.274 nan 8.310 nan 0.000 0.497 118 R N 2.131 122.649 120.500 0.030 0.000 2.509 118 R HA 0.108 4.449 4.340 0.001 0.000 0.300 118 R C 0.230 176.549 176.300 0.032 0.000 0.985 118 R CA -0.226 55.891 56.100 0.028 0.000 1.092 118 R CB 0.222 30.535 30.300 0.021 0.000 1.237 118 R HN 0.768 nan 8.270 nan 0.000 0.546 119 Q N 0.945 120.768 119.800 0.039 0.000 2.333 119 Q HA 0.057 4.398 4.340 0.001 0.000 0.299 119 Q C -0.182 175.849 176.000 0.051 0.000 1.067 119 Q CA 0.683 56.513 55.803 0.045 0.000 0.943 119 Q CB 0.906 29.679 28.738 0.058 0.000 1.233 119 Q HN -0.158 nan 8.270 nan 0.000 0.401 120 T N -0.449 114.130 114.554 0.042 0.000 2.654 120 T HA 0.788 5.139 4.350 0.001 0.000 0.289 120 T C -1.858 172.849 174.700 0.011 0.000 1.062 120 T CA -0.060 62.063 62.100 0.038 0.000 1.041 120 T CB 1.853 70.733 68.868 0.020 0.000 1.417 120 T HN 0.910 nan 8.240 nan 0.000 0.510 121 A N -0.469 122.329 122.820 -0.036 0.000 2.594 121 A HA 0.918 5.239 4.320 0.001 0.000 0.295 121 A C -0.288 177.191 177.584 -0.175 0.000 1.071 121 A CA -0.047 51.888 52.037 -0.170 0.000 0.685 121 A CB 1.415 20.183 19.000 -0.387 0.000 1.285 121 A HN 1.483 nan 8.150 nan 0.000 0.405 122 G N -0.632 108.041 108.800 -0.212 0.000 2.559 122 G HA2 0.591 4.551 3.960 0.001 0.000 0.291 122 G HA3 0.591 4.551 3.960 0.001 0.000 0.291 122 G C -1.855 172.954 174.900 -0.151 0.000 1.424 122 G CA -0.686 44.324 45.100 -0.151 0.000 0.786 122 G HN 0.907 nan 8.290 nan 0.000 0.485 123 L N 0.293 121.453 121.223 -0.105 0.000 2.322 123 L HA 0.681 5.022 4.340 0.001 0.000 0.281 123 L C 0.316 177.151 176.870 -0.059 0.000 1.014 123 L CA -0.837 53.952 54.840 -0.086 0.000 0.815 123 L CB 2.107 44.121 42.059 -0.076 0.000 1.247 123 L HN 0.509 nan 8.230 nan 0.000 0.421 124 R N 2.403 122.873 120.500 -0.051 0.000 2.272 124 R HA 0.553 4.893 4.340 0.001 0.000 0.323 124 R C 0.554 176.836 176.300 -0.030 0.000 1.002 124 R CA 0.503 56.582 56.100 -0.035 0.000 0.900 124 R CB 0.925 31.208 30.300 -0.028 0.000 1.151 124 R HN 0.881 nan 8.270 nan 0.000 0.507 125 G N 3.823 112.607 108.800 -0.027 0.000 2.583 125 G HA2 -0.403 3.558 3.960 0.001 0.000 0.292 125 G HA3 -0.403 3.558 3.960 0.001 0.000 0.292 125 G C 0.000 174.882 174.900 -0.030 0.000 1.203 125 G CA 0.509 45.594 45.100 -0.024 0.000 0.987 125 G HN 0.794 nan 8.290 nan 0.000 0.554 126 D N 0.643 121.027 120.400 -0.026 0.000 2.460 126 D HA 0.424 5.065 4.640 0.001 0.000 0.229 126 D C 0.500 176.780 176.300 -0.033 0.000 1.170 126 D CA 0.517 54.498 54.000 -0.032 0.000 0.827 126 D CB 0.127 40.912 40.800 -0.025 0.000 0.973 126 D HN 0.367 nan 8.370 nan 0.000 0.496 127 S N 0.369 116.048 115.700 -0.035 0.000 2.454 127 S HA 0.433 4.904 4.470 0.001 0.000 0.306 127 S C -0.616 173.947 174.600 -0.062 0.000 1.100 127 S CA -0.838 57.341 58.200 -0.035 0.000 1.087 127 S CB 1.670 64.858 63.200 -0.020 0.000 1.019 127 S HN 0.293 nan 8.310 nan 0.000 0.480 128 L N 4.824 126.001 121.223 -0.078 0.000 2.290 128 L HA 0.593 4.934 4.340 0.001 0.000 0.284 128 L C -1.127 175.674 176.870 -0.116 0.000 1.078 128 L CA 0.105 54.866 54.840 -0.132 0.000 0.815 128 L CB 0.146 42.108 42.059 -0.161 0.000 1.162 128 L HN 0.585 nan 8.230 nan 0.000 0.435 129 I N 5.739 126.223 120.570 -0.144 0.000 2.406 129 I HA 0.480 4.651 4.170 0.001 0.000 0.290 129 I C -0.981 175.053 176.117 -0.140 0.000 0.999 129 I CA -0.836 60.405 61.300 -0.100 0.000 1.124 129 I CB 1.922 39.885 38.000 -0.063 0.000 1.289 129 I HN 0.242 nan 8.210 nan 0.000 0.441 130 V N 5.010 124.880 119.914 -0.074 0.000 2.531 130 V HA 0.303 4.424 4.120 0.001 0.000 0.301 130 V C -0.298 175.811 176.094 0.026 0.000 1.034 130 V CA -0.838 61.438 62.300 -0.039 0.000 0.865 130 V CB 1.805 33.649 31.823 0.036 0.000 0.995 130 V HN 0.698 nan 8.190 nan 0.000 0.424 131 N N 4.911 123.631 118.700 0.033 0.000 2.422 131 N HA 0.570 5.311 4.740 0.001 0.000 0.264 131 N C -0.876 174.675 175.510 0.068 0.000 1.063 131 N CA -0.460 52.617 53.050 0.045 0.000 0.959 131 N CB 1.088 39.597 38.487 0.036 0.000 1.087 131 N HN 0.520 nan 8.380 nan 0.000 0.483 132 L N 3.152 124.415 121.223 0.066 0.000 2.358 132 L HA 0.610 4.951 4.340 0.001 0.000 0.268 132 L C -1.906 174.995 176.870 0.052 0.000 1.032 132 L CA -2.101 52.780 54.840 0.068 0.000 0.805 132 L CB 1.143 43.243 42.059 0.069 0.000 1.253 132 L HN 0.325 nan 8.230 nan 0.000 0.452 133 P HA 0.091 nan 4.420 nan 0.000 0.277 133 P C 0.245 177.561 177.300 0.028 0.000 1.276 133 P CA -0.299 62.822 63.100 0.035 0.000 0.788 133 P CB 0.692 32.411 31.700 0.031 0.000 1.114 134 G N -0.323 108.490 108.800 0.023 0.000 2.426 134 G HA2 -0.056 3.905 3.960 0.001 0.000 0.214 134 G HA3 -0.056 3.905 3.960 0.001 0.000 0.214 134 G C 0.446 175.354 174.900 0.013 0.000 1.156 134 G CA 0.174 45.287 45.100 0.021 0.000 0.802 134 G HN 0.386 nan 8.290 nan 0.000 0.534 135 K N 1.165 121.567 120.400 0.003 0.000 2.412 135 K HA 0.167 4.488 4.320 0.001 0.000 0.281 135 K C -1.616 174.971 176.600 -0.023 0.000 1.027 135 K CA -1.349 54.931 56.287 -0.011 0.000 0.989 135 K CB 1.554 34.040 32.500 -0.023 0.000 0.935 135 K HN -0.073 nan 8.250 nan 0.000 0.475 136 P HA -0.290 nan 4.420 nan 0.000 0.216 136 P C 0.755 178.020 177.300 -0.058 0.000 1.154 136 P CA 1.673 64.751 63.100 -0.037 0.000 0.865 136 P CB 0.207 31.885 31.700 -0.036 0.000 0.789 137 K N -0.896 119.460 120.400 -0.074 0.000 2.097 137 K HA -0.028 4.293 4.320 0.001 0.000 0.205 137 K C 1.939 178.457 176.600 -0.137 0.000 1.050 137 K CA 2.027 58.246 56.287 -0.113 0.000 0.938 137 K CB -1.390 31.028 32.500 -0.138 0.000 0.718 137 K HN -0.078 nan 8.250 nan 0.000 0.442 138 S N 0.789 116.421 115.700 -0.113 0.000 2.383 138 S HA 0.000 4.471 4.470 0.001 0.000 0.227 138 S C 1.879 176.458 174.600 -0.035 0.000 1.026 138 S CA 1.233 59.381 58.200 -0.087 0.000 0.981 138 S CB -0.445 62.728 63.200 -0.045 0.000 0.818 138 S HN 0.263 nan 8.310 nan 0.000 0.472 139 I N 1.171 121.726 120.570 -0.026 0.000 2.163 139 I HA -0.239 3.931 4.170 0.001 0.000 0.243 139 I C 2.745 178.856 176.117 -0.009 0.000 1.085 139 I CA 1.266 62.562 61.300 -0.007 0.000 1.347 139 I CB -0.199 37.792 38.000 -0.015 0.000 1.044 139 I HN 0.152 nan 8.210 nan 0.000 0.408 140 R N 1.313 121.788 120.500 -0.041 0.000 2.081 140 R HA -0.178 4.162 4.340 0.001 0.000 0.235 140 R C 2.005 178.316 176.300 0.018 0.000 1.131 140 R CA 1.720 57.800 56.100 -0.034 0.000 0.960 140 R CB -0.444 29.817 30.300 -0.064 0.000 0.856 140 R HN 0.378 nan 8.270 nan 0.000 0.436 141 E N -1.087 119.103 120.200 -0.017 0.000 2.110 141 E HA -0.179 4.172 4.350 0.001 0.000 0.193 141 E C 2.123 178.772 176.600 0.083 0.000 0.988 141 E CA 1.495 57.911 56.400 0.027 0.000 0.804 141 E CB -0.188 29.480 29.700 -0.055 0.000 0.745 141 E HN 0.331 nan 8.360 nan 0.000 0.458 142 C N 0.367 119.711 119.300 0.073 0.000 2.440 142 C HA -0.037 4.424 4.460 0.001 0.000 0.278 142 C C 2.506 177.575 174.990 0.133 0.000 1.295 142 C CA 0.331 59.409 59.018 0.100 0.000 1.738 142 C CB -0.714 27.084 27.740 0.096 0.000 1.987 142 C HN 0.404 nan 8.230 nan 0.000 0.492 143 L N 0.451 121.767 121.223 0.154 0.000 2.072 143 L HA -0.098 4.243 4.340 0.001 0.000 0.205 143 L C 2.255 179.298 176.870 0.289 0.000 1.079 143 L CA 1.374 56.365 54.840 0.252 0.000 0.752 143 L CB -0.679 41.518 42.059 0.230 0.000 0.906 143 L HN 0.251 nan 8.230 nan 0.000 0.436 144 D N 0.274 120.820 120.400 0.242 0.000 2.158 144 D HA -0.198 4.443 4.640 0.001 0.000 0.197 144 D C 2.136 178.489 176.300 0.088 0.000 0.995 144 D CA 1.492 55.591 54.000 0.165 0.000 0.846 144 D CB 0.006 40.888 40.800 0.137 0.000 0.941 144 D HN 0.342 nan 8.370 nan 0.000 0.456 145 A N 0.216 123.088 122.820 0.086 0.000 1.897 145 A HA -0.075 4.245 4.320 0.001 0.000 0.215 145 A C 2.335 179.910 177.584 -0.015 0.000 1.181 145 A CA 1.934 53.991 52.037 0.033 0.000 0.620 145 A CB -0.356 18.667 19.000 0.039 0.000 0.821 145 A HN 0.244 nan 8.150 nan 0.000 0.443 146 V N -5.200 114.725 119.914 0.019 0.000 3.263 146 V HA 0.206 4.327 4.120 0.001 0.000 0.248 146 V C 2.072 178.157 176.094 -0.015 0.000 1.145 146 V CA 0.872 63.115 62.300 -0.094 0.000 1.107 146 V CB -0.862 30.899 31.823 -0.105 0.000 0.797 146 V HN 0.289 nan 8.190 nan 0.000 0.467 147 F N 2.495 122.425 119.950 -0.034 0.000 2.216 147 F HA 0.077 4.605 4.527 0.001 0.000 0.300 147 F C -0.110 175.615 175.800 -0.124 0.000 1.085 147 F CA 1.879 59.843 58.000 -0.061 0.000 1.326 147 F CB -1.157 37.769 39.000 -0.123 0.000 1.027 147 F HN 0.264 nan 8.300 nan 0.000 0.497 148 P HA -0.226 nan 4.420 nan 0.000 0.217 148 P C 1.193 178.446 177.300 -0.078 0.000 1.148 148 P CA 2.144 65.209 63.100 -0.059 0.000 0.828 148 P CB -0.240 31.439 31.700 -0.036 0.000 0.783 149 A N -1.777 120.980 122.820 -0.105 0.000 2.167 149 A HA -0.018 4.303 4.320 0.001 0.000 0.214 149 A C 2.016 179.558 177.584 -0.070 0.000 1.151 149 A CA 0.650 52.654 52.037 -0.053 0.000 0.735 149 A CB -1.200 17.743 19.000 -0.096 0.000 0.802 149 A HN 0.140 nan 8.150 nan 0.000 0.467 150 I N -0.187 120.224 120.570 -0.264 0.000 2.339 150 I HA -0.073 4.098 4.170 0.001 0.000 0.245 150 I C -0.660 175.259 176.117 -0.329 0.000 1.096 150 I CA 0.678 61.778 61.300 -0.333 0.000 1.408 150 I CB -0.905 36.712 38.000 -0.638 0.000 1.092 150 I HN 0.147 nan 8.210 nan 0.000 0.423 151 P HA -0.234 nan 4.420 nan 0.000 0.215 151 P C 1.552 178.759 177.300 -0.156 0.000 1.157 151 P CA 1.500 64.434 63.100 -0.277 0.000 0.868 151 P CB -0.155 31.377 31.700 -0.281 0.000 0.788 152 Y N -0.086 120.079 120.300 -0.224 0.000 2.165 152 Y HA -0.269 4.282 4.550 0.001 0.000 0.286 152 Y C 2.516 178.354 175.900 -0.103 0.000 1.155 152 Y CA 0.801 58.805 58.100 -0.160 0.000 1.164 152 Y CB -1.298 37.084 38.460 -0.130 0.000 0.978 152 Y HN 0.013 nan 8.280 nan 0.000 0.513 153 C N 0.224 119.442 119.300 -0.136 0.000 2.401 153 C HA -0.221 4.240 4.460 0.001 0.000 0.276 153 C C 2.746 177.620 174.990 -0.193 0.000 1.233 153 C CA 1.614 60.526 59.018 -0.176 0.000 1.753 153 C CB -1.553 26.162 27.740 -0.043 0.000 2.029 153 C HN 0.621 nan 8.230 nan 0.000 0.478 154 I N 0.738 121.213 120.570 -0.159 0.000 2.286 154 I HA -0.117 4.053 4.170 0.001 0.000 0.245 154 I C 2.158 178.205 176.117 -0.116 0.000 1.104 154 I CA 1.676 62.902 61.300 -0.124 0.000 1.397 154 I CB -0.620 37.316 38.000 -0.107 0.000 1.072 154 I HN 0.315 nan 8.210 nan 0.000 0.417 155 D N 1.258 121.578 120.400 -0.133 0.000 2.123 155 D HA -0.086 4.555 4.640 0.001 0.000 0.196 155 D C 1.327 177.540 176.300 -0.145 0.000 0.992 155 D CA 0.940 54.891 54.000 -0.082 0.000 0.833 155 D CB -0.376 40.415 40.800 -0.016 0.000 0.954 155 D HN 0.187 nan 8.370 nan 0.000 0.455 159 G N 1.799 110.596 108.800 -0.004 0.000 2.583 159 G HA2 0.549 4.510 3.960 0.001 0.000 0.280 159 G HA3 0.549 4.510 3.960 0.001 0.000 0.280 159 G C -2.299 172.625 174.900 0.040 0.000 1.376 159 G CA -0.918 44.189 45.100 0.011 0.000 1.043 159 G HN -0.125 nan 8.290 nan 0.000 0.538 160 P HA 0.068 nan 4.420 nan 0.000 0.272 160 P C -1.493 175.870 177.300 0.104 0.000 1.230 160 P CA -0.129 63.026 63.100 0.091 0.000 0.788 160 P CB 0.668 32.423 31.700 0.092 0.000 0.949 161 Y N 2.076 122.395 120.300 0.032 0.000 2.535 161 Y HA 0.277 4.828 4.550 0.001 0.000 0.349 161 Y C -0.349 175.578 175.900 0.045 0.000 0.992 161 Y CA -0.623 57.495 58.100 0.030 0.000 1.248 161 Y CB -0.057 38.419 38.460 0.026 0.000 1.124 161 Y HN 0.103 nan 8.280 nan 0.000 0.520 162 L N 5.813 126.940 121.223 -0.160 0.000 2.349 162 L HA 0.247 4.588 4.340 0.001 0.000 0.275 162 L C -0.157 176.666 176.870 -0.079 0.000 1.115 162 L CA 0.010 54.819 54.840 -0.051 0.000 0.820 162 L CB 0.915 42.956 42.059 -0.029 0.000 1.135 162 L HN 0.581 nan 8.230 nan 0.000 0.445 163 E N 1.835 122.079 120.200 0.072 0.000 2.199 163 E HA 0.512 4.862 4.350 0.001 0.000 0.269 163 E C -1.178 175.478 176.600 0.093 0.000 0.899 163 E CA -0.638 55.823 56.400 0.102 0.000 0.772 163 E CB 1.767 31.569 29.700 0.169 0.000 1.155 163 E HN 0.507 nan 8.360 nan 0.000 0.408 164 C N 1.600 120.946 119.300 0.078 0.000 2.595 164 C HA 0.356 4.817 4.460 0.001 0.000 0.338 164 C C 0.252 175.279 174.990 0.061 0.000 1.219 164 C CA -0.801 58.260 59.018 0.072 0.000 1.811 164 C CB 1.002 28.777 27.740 0.059 0.000 2.313 164 C HN 0.838 nan 8.230 nan 0.000 0.499 165 N N 0.479 119.213 118.700 0.058 0.000 2.406 165 N HA 0.117 4.858 4.740 0.001 0.000 0.251 165 N C 0.846 176.379 175.510 0.038 0.000 1.069 165 N CA -0.118 52.963 53.050 0.052 0.000 0.947 165 N CB 0.526 39.048 38.487 0.059 0.000 1.111 165 N HN 0.631 nan 8.380 nan 0.000 0.497 166 E N 2.484 122.704 120.200 0.033 0.000 2.268 166 E HA -0.167 4.184 4.350 0.001 0.000 0.195 166 E C 1.617 178.230 176.600 0.022 0.000 0.995 166 E CA 0.757 57.171 56.400 0.024 0.000 0.836 166 E CB 0.053 29.768 29.700 0.025 0.000 0.763 166 E HN 0.741 nan 8.360 nan 0.000 0.491 167 A N 0.800 123.637 122.820 0.027 0.000 2.019 167 A HA -0.097 4.223 4.320 0.001 0.000 0.219 167 A C 2.283 179.886 177.584 0.031 0.000 1.164 167 A CA 1.020 53.073 52.037 0.026 0.000 0.644 167 A CB -0.044 18.972 19.000 0.027 0.000 0.805 167 A HN 0.118 nan 8.150 nan 0.000 0.449 168 V N -1.782 118.155 119.914 0.039 0.000 2.627 168 V HA 0.347 4.468 4.120 0.001 0.000 0.239 168 V C 0.718 176.829 176.094 0.029 0.000 1.077 168 V CA 1.022 63.357 62.300 0.059 0.000 1.103 168 V CB 0.072 31.958 31.823 0.105 0.000 0.802 168 V HN 0.469 nan 8.190 nan 0.000 0.482 169 I N 0.152 120.707 120.570 -0.025 0.000 2.569 169 I HA 0.419 4.590 4.170 0.001 0.000 0.290 169 I C -0.713 175.368 176.117 -0.061 0.000 1.088 169 I CA -0.415 60.810 61.300 -0.125 0.000 1.047 169 I CB 1.830 39.548 38.000 -0.470 0.000 1.237 169 I HN -0.132 nan 8.210 nan 0.000 0.421 170 K N 8.531 128.907 120.400 -0.041 0.000 2.356 170 K HA 0.441 4.761 4.320 0.001 0.000 0.243 170 K C -2.465 174.138 176.600 0.006 0.000 1.072 170 K CA -1.653 54.630 56.287 -0.005 0.000 1.014 170 K CB 0.854 33.360 32.500 0.009 0.000 1.523 170 K HN 0.359 nan 8.250 nan 0.000 0.455 171 P HA 0.024 nan 4.420 nan 0.000 0.271 171 P C -0.508 176.814 177.300 0.036 0.000 1.216 171 P CA -0.262 62.834 63.100 -0.006 0.000 0.771 171 P CB 0.256 31.924 31.700 -0.053 0.000 0.864 172 F N 4.316 124.205 119.950 -0.101 0.000 2.420 172 F HA 0.388 4.915 4.527 0.001 0.000 0.352 172 F C 0.327 176.005 175.800 -0.203 0.000 1.108 172 F CA -0.559 57.362 58.000 -0.132 0.000 1.162 172 F CB 0.887 39.809 39.000 -0.131 0.000 1.118 172 F HN 0.179 nan 8.300 nan 0.000 0.510 173 R N 6.422 126.299 120.500 -1.039 0.000 2.435 173 R HA 0.404 4.745 4.340 0.001 0.000 0.308 173 R C -2.611 172.829 176.300 -1.432 0.000 0.975 173 R CA -1.790 53.667 56.100 -1.072 0.000 0.867 173 R CB 1.178 31.216 30.300 -0.435 0.000 1.171 173 R HN 0.414 nan 8.270 nan 0.000 0.470 174 P HA 0.156 nan 4.420 nan 0.000 0.275 174 P C -0.218 176.843 177.300 -0.397 0.000 1.227 174 P CA -0.289 62.332 63.100 -0.798 0.000 0.781 174 P CB 0.709 32.163 31.700 -0.410 0.000 0.906 175 K N 0.000 120.283 120.400 -0.196 0.000 2.780 175 K HA 0.000 4.321 4.320 0.001 0.000 0.191 175 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 175 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543