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 1s3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.083 176.094 -0.018 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 2 G N 1.959 110.747 108.800 -0.021 0.000 2.803 2 G HA2 0.319 4.269 3.960 -0.018 0.000 0.177 2 G HA3 0.319 4.269 3.960 -0.018 0.000 0.177 2 G C 0.362 175.246 174.900 -0.027 0.000 1.629 2 G CA 0.353 45.442 45.100 -0.019 0.000 1.077 2 G HN 0.936 nan 8.290 nan 0.000 0.556 3 S N -0.763 114.913 115.700 -0.040 0.000 2.572 3 S HA 0.276 4.735 4.470 -0.018 0.000 0.279 3 S C -0.277 174.241 174.600 -0.137 0.000 1.341 3 S CA -0.297 57.876 58.200 -0.046 0.000 1.043 3 S CB 0.876 64.040 63.200 -0.060 0.000 0.887 3 S HN 0.458 nan 8.310 nan 0.000 0.516 4 L N 5.464 126.634 121.223 -0.087 0.000 2.280 4 L HA 0.529 4.858 4.340 -0.018 0.000 0.287 4 L C -0.641 176.130 176.870 -0.165 0.000 1.023 4 L CA 0.029 54.792 54.840 -0.128 0.000 0.819 4 L CB 0.542 42.572 42.059 -0.049 0.000 1.212 4 L HN 0.542 nan 8.230 nan 0.000 0.420 5 N N 3.742 122.253 118.700 -0.316 0.000 2.262 5 N HA 0.535 5.265 4.740 -0.018 0.000 0.295 5 N C -1.561 173.946 175.510 -0.005 0.000 1.161 5 N CA -0.495 52.378 53.050 -0.296 0.000 0.767 5 N CB 2.003 39.750 38.487 -1.234 0.000 1.499 5 N HN 0.471 nan 8.380 nan 0.000 0.476 6 C N 1.055 120.503 119.300 0.246 0.000 2.493 6 C HA 0.656 5.105 4.460 -0.018 0.000 0.326 6 C C 0.249 175.587 174.990 0.579 0.000 1.200 6 C CA -0.654 58.629 59.018 0.441 0.000 1.739 6 C CB 0.738 28.737 27.740 0.432 0.000 2.300 6 C HN 0.652 nan 8.230 nan 0.000 0.500 7 I N 2.344 123.289 120.570 0.624 0.000 2.582 7 I HA 0.806 4.965 4.170 -0.018 0.000 0.292 7 I C -1.297 175.041 176.117 0.368 0.000 1.066 7 I CA -0.246 61.364 61.300 0.516 0.000 1.053 7 I CB 1.550 39.824 38.000 0.456 0.000 1.241 7 I HN 0.503 nan 8.210 nan 0.000 0.421 8 V N 6.294 126.294 119.914 0.142 0.000 3.147 8 V HA 0.820 4.929 4.120 -0.018 0.000 0.299 8 V C -1.275 174.810 176.094 -0.015 0.000 1.302 8 V CA -0.286 61.989 62.300 -0.041 0.000 1.015 8 V CB 2.192 33.650 31.823 -0.608 0.000 1.086 8 V HN 0.831 nan 8.190 nan 0.000 0.437 9 A N 4.457 127.308 122.820 0.051 0.000 2.287 9 A HA 0.842 5.152 4.320 -0.018 0.000 0.317 9 A C -1.033 176.619 177.584 0.113 0.000 1.220 9 A CA -0.439 51.639 52.037 0.068 0.000 0.835 9 A CB 1.455 20.550 19.000 0.159 0.000 1.180 9 A HN 1.303 nan 8.150 nan 0.000 0.500 10 V N 3.019 122.913 119.914 -0.033 0.000 2.680 10 V HA 0.692 4.801 4.120 -0.018 0.000 0.309 10 V C 0.539 176.641 176.094 0.014 0.000 1.052 10 V CA 0.106 62.442 62.300 0.061 0.000 0.908 10 V CB 2.319 34.111 31.823 -0.051 0.000 1.001 10 V HN 1.271 nan 8.190 nan 0.000 0.431 11 S N 3.796 119.623 115.700 0.212 0.000 2.681 11 S HA 0.267 4.726 4.470 -0.018 0.000 0.270 11 S C 0.870 175.564 174.600 0.156 0.000 1.209 11 S CA 0.121 58.452 58.200 0.217 0.000 0.988 11 S CB 1.187 64.698 63.200 0.519 0.000 1.006 11 S HN 0.805 nan 8.310 nan 0.000 0.558 12 Q N 0.865 120.739 119.800 0.124 0.000 2.135 12 Q HA -0.162 4.167 4.340 -0.018 0.000 0.204 12 Q C 1.275 177.347 176.000 0.119 0.000 0.981 12 Q CA 1.733 57.586 55.803 0.084 0.000 0.856 12 Q CB -0.308 28.454 28.738 0.041 0.000 0.902 12 Q HN 0.884 nan 8.270 nan 0.000 0.425 13 N N -0.471 118.332 118.700 0.172 0.000 2.370 13 N HA -0.066 4.663 4.740 -0.018 0.000 0.198 13 N C -0.008 175.703 175.510 0.335 0.000 1.156 13 N CA 0.418 53.599 53.050 0.217 0.000 0.839 13 N CB 0.280 38.917 38.487 0.249 0.000 0.989 13 N HN 0.220 nan 8.380 nan 0.000 0.468 14 M N -2.024 117.764 119.600 0.312 0.000 2.939 14 M HA -0.116 4.353 4.480 -0.018 0.000 0.202 14 M C 0.449 177.002 176.300 0.421 0.000 0.592 14 M CA 0.733 56.249 55.300 0.361 0.000 0.749 14 M CB -2.456 30.350 32.600 0.343 0.000 2.692 14 M HN 0.327 nan 8.290 nan 0.000 0.382 15 G N 1.331 110.317 108.800 0.310 0.000 2.406 15 G HA2 0.485 4.434 3.960 -0.018 0.000 0.251 15 G HA3 0.485 4.434 3.960 -0.018 0.000 0.251 15 G C 0.981 175.943 174.900 0.103 0.000 1.271 15 G CA 0.031 45.130 45.100 -0.002 0.000 0.859 15 G HN 0.745 nan 8.290 nan 0.000 0.540 16 I N -0.074 120.460 120.570 -0.059 0.000 4.456 16 I HA 0.561 4.720 4.170 -0.018 0.000 0.329 16 I C 0.670 176.666 176.117 -0.201 0.000 1.313 16 I CA -0.071 61.231 61.300 0.004 0.000 1.205 16 I CB 0.935 39.032 38.000 0.162 0.000 1.179 16 I HN 0.583 nan 8.210 nan 0.000 0.419 17 G N 1.106 109.743 108.800 -0.272 0.000 2.677 17 G HA2 0.516 4.465 3.960 -0.018 0.000 0.291 17 G HA3 0.516 4.465 3.960 -0.018 0.000 0.291 17 G C -2.105 172.633 174.900 -0.270 0.000 1.435 17 G CA -0.587 44.340 45.100 -0.288 0.000 0.826 17 G HN 0.015 nan 8.290 nan 0.000 0.491 18 K N 0.962 121.222 120.400 -0.234 0.000 2.581 18 K HA 0.245 4.554 4.320 -0.018 0.000 0.249 18 K C -0.269 176.258 176.600 -0.122 0.000 0.966 18 K CA -0.659 55.530 56.287 -0.163 0.000 0.811 18 K CB 1.129 33.537 32.500 -0.153 0.000 1.223 18 K HN 0.562 nan 8.250 nan 0.000 0.438 19 N N 2.145 120.797 118.700 -0.080 0.000 2.707 19 N HA -0.226 4.503 4.740 -0.018 0.000 0.253 19 N C 0.514 175.983 175.510 -0.068 0.000 0.998 19 N CA 1.694 54.707 53.050 -0.061 0.000 0.751 19 N CB -1.039 37.418 38.487 -0.050 0.000 0.920 19 N HN 1.083 nan 8.380 nan 0.000 0.539 20 G N -1.306 107.451 108.800 -0.073 0.000 2.143 20 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.248 20 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.248 20 G C -0.207 174.633 174.900 -0.101 0.000 0.991 20 G CA 0.714 45.774 45.100 -0.067 0.000 0.689 20 G HN 0.720 nan 8.290 nan 0.000 0.522 21 D N -1.652 118.662 120.400 -0.143 0.000 2.744 21 D HA 0.638 5.267 4.640 -0.018 0.000 0.304 21 D C -0.198 175.921 176.300 -0.302 0.000 1.179 21 D CA -0.798 53.088 54.000 -0.191 0.000 1.024 21 D CB 0.811 41.517 40.800 -0.156 0.000 1.453 21 D HN -0.003 nan 8.370 nan 0.000 0.529 22 L N 1.810 122.789 121.223 -0.406 0.000 2.395 22 L HA 0.359 4.688 4.340 -0.018 0.000 0.269 22 L C -1.254 175.080 176.870 -0.894 0.000 1.133 22 L CA -1.551 52.830 54.840 -0.765 0.000 0.812 22 L CB 0.397 41.956 42.059 -0.832 0.000 1.125 22 L HN 0.350 nan 8.230 nan 0.000 0.452 23 P HA -0.087 nan 4.420 nan 0.000 0.222 23 P C -0.871 176.012 177.300 -0.694 0.000 1.147 23 P CA 0.809 63.501 63.100 -0.679 0.000 0.790 23 P CB 0.027 31.521 31.700 -0.342 0.000 0.780 24 W N -0.599 120.292 121.300 -0.681 0.000 2.578 24 W HA 0.668 5.316 4.660 -0.019 0.000 0.364 24 W C -2.544 173.738 176.519 -0.395 0.000 1.144 24 W CA -3.079 53.709 57.345 -0.928 0.000 1.242 24 W CB -1.309 27.412 29.460 -1.231 0.000 1.382 24 W HN -0.358 nan 8.180 nan 0.000 0.625 25 P HA 0.155 nan 4.420 nan 0.000 0.269 25 P C -2.328 174.982 177.300 0.017 0.000 1.215 25 P CA -1.034 62.060 63.100 -0.010 0.000 0.780 25 P CB -0.025 31.697 31.700 0.037 0.000 0.898 26 P HA 0.134 nan 4.420 nan 0.000 0.267 26 P C -0.582 176.519 177.300 -0.333 0.000 1.205 26 P CA 0.514 63.459 63.100 -0.258 0.000 0.765 26 P CB 0.239 31.776 31.700 -0.272 0.000 0.828 27 L N 4.616 125.539 121.223 -0.500 0.000 2.277 27 L HA 0.386 4.715 4.340 -0.018 0.000 0.284 27 L C 1.557 178.140 176.870 -0.478 0.000 1.028 27 L CA -0.503 54.142 54.840 -0.324 0.000 0.835 27 L CB 1.182 43.096 42.059 -0.243 0.000 1.215 27 L HN 0.311 nan 8.230 nan 0.000 0.425 28 R N 0.995 121.321 120.500 -0.289 0.000 2.115 28 R HA -0.092 4.238 4.340 -0.018 0.000 0.230 28 R C 1.658 177.974 176.300 0.026 0.000 1.111 28 R CA 1.143 57.135 56.100 -0.180 0.000 0.976 28 R CB -0.001 30.261 30.300 -0.063 0.000 0.870 28 R HN 0.613 nan 8.270 nan 0.000 0.445 29 N N 0.333 119.089 118.700 0.095 0.000 2.300 29 N HA -0.136 4.593 4.740 -0.018 0.000 0.179 29 N C 1.526 177.227 175.510 0.319 0.000 1.016 29 N CA 0.713 53.893 53.050 0.218 0.000 0.876 29 N CB -0.018 38.626 38.487 0.263 0.000 0.979 29 N HN 0.204 nan 8.380 nan 0.000 0.432 30 E N 0.671 121.008 120.200 0.228 0.000 2.051 30 E HA -0.098 4.242 4.350 -0.018 0.000 0.192 30 E C 1.601 178.485 176.600 0.472 0.000 0.991 30 E CA 0.796 57.335 56.400 0.231 0.000 0.799 30 E CB -0.136 29.452 29.700 -0.187 0.000 0.748 30 E HN 0.145 nan 8.360 nan 0.000 0.449 31 F N 1.547 121.592 119.950 0.159 0.000 2.102 31 F HA -0.104 4.413 4.527 -0.018 0.000 0.298 31 F C 2.513 178.432 175.800 0.198 0.000 1.105 31 F CA 0.998 59.102 58.000 0.173 0.000 1.239 31 F CB -0.913 38.148 39.000 0.101 0.000 0.991 31 F HN 0.046 nan 8.300 nan 0.000 0.474 32 R N -0.825 119.894 120.500 0.365 0.000 2.103 32 R HA -0.266 4.063 4.340 -0.018 0.000 0.242 32 R C 2.181 178.581 176.300 0.166 0.000 1.142 32 R CA 1.993 58.224 56.100 0.218 0.000 0.960 32 R CB -1.412 28.990 30.300 0.170 0.000 0.858 32 R HN 0.402 nan 8.270 nan 0.000 0.439 33 Y N 1.043 121.400 120.300 0.094 0.000 2.114 33 Y HA -0.283 4.256 4.550 -0.019 0.000 0.284 33 Y C 2.256 178.111 175.900 -0.074 0.000 1.143 33 Y CA 1.640 59.722 58.100 -0.031 0.000 1.135 33 Y CB -0.537 37.889 38.460 -0.056 0.000 0.980 33 Y HN -0.006 nan 8.280 nan 0.000 0.499 34 F N 1.397 121.220 119.950 -0.212 0.000 2.120 34 F HA -0.303 4.213 4.527 -0.019 0.000 0.300 34 F C 2.228 177.793 175.800 -0.392 0.000 1.095 34 F CA 2.150 59.951 58.000 -0.331 0.000 1.249 34 F CB -0.616 38.323 39.000 -0.101 0.000 0.995 34 F HN 0.144 nan 8.300 nan 0.000 0.480 35 Q N 0.510 120.068 119.800 -0.403 0.000 2.050 35 Q HA -0.240 4.090 4.340 -0.018 0.000 0.202 35 Q C 2.478 178.187 176.000 -0.486 0.000 0.980 35 Q CA 2.075 57.614 55.803 -0.441 0.000 0.840 35 Q CB -0.755 27.898 28.738 -0.141 0.000 0.898 35 Q HN 0.548 nan 8.270 nan 0.000 0.424 36 R N -0.097 120.170 120.500 -0.388 0.000 2.066 36 R HA -0.084 4.245 4.340 -0.018 0.000 0.232 36 R C 2.281 178.292 176.300 -0.482 0.000 1.131 36 R CA 1.322 57.220 56.100 -0.337 0.000 0.955 36 R CB -0.042 30.131 30.300 -0.212 0.000 0.851 36 R HN 0.139 nan 8.270 nan 0.000 0.432 37 M N 0.799 119.953 119.600 -0.742 0.000 2.065 37 M HA -0.130 4.340 4.480 -0.018 0.000 0.259 37 M C 2.510 178.140 176.300 -1.117 0.000 1.069 37 M CA 2.451 57.211 55.300 -0.899 0.000 1.110 37 M CB -1.375 30.513 32.600 -1.187 0.000 1.328 37 M HN 0.373 nan 8.290 nan 0.000 0.405 38 T N -2.622 111.070 114.554 -1.436 0.000 2.915 38 T HA -0.055 4.285 4.350 -0.018 0.000 0.269 38 T C 1.654 175.923 174.700 -0.719 0.000 1.071 38 T CA 1.784 62.963 62.100 -1.536 0.000 1.132 38 T CB -0.680 67.333 68.868 -1.425 0.000 0.878 38 T HN 0.324 nan 8.240 nan 0.000 0.479 39 T N 1.756 115.994 114.554 -0.527 0.000 3.009 39 T HA 0.091 4.430 4.350 -0.018 0.000 0.258 39 T C 0.797 175.403 174.700 -0.158 0.000 1.063 39 T CA 0.630 62.564 62.100 -0.276 0.000 1.139 39 T CB -0.302 68.427 68.868 -0.231 0.000 0.890 39 T HN 0.459 nan 8.240 nan 0.000 0.471 40 T N 2.777 117.234 114.554 -0.162 0.000 2.779 40 T HA 0.336 4.675 4.350 -0.018 0.000 0.296 40 T C 0.042 174.746 174.700 0.007 0.000 0.938 40 T CA -0.179 61.882 62.100 -0.067 0.000 1.119 40 T CB 1.011 69.844 68.868 -0.059 0.000 0.891 40 T HN 0.064 nan 8.240 nan 0.000 0.526 41 S N 1.515 117.224 115.700 0.015 0.000 2.489 41 S HA 0.310 4.769 4.470 -0.018 0.000 0.291 41 S C 1.450 176.072 174.600 0.036 0.000 1.151 41 S CA -0.757 57.467 58.200 0.041 0.000 1.082 41 S CB 0.737 63.953 63.200 0.027 0.000 1.019 41 S HN 0.785 nan 8.310 nan 0.000 0.492 42 S N 3.266 118.995 115.700 0.049 0.000 2.561 42 S HA 0.092 4.552 4.470 -0.018 0.000 0.225 42 S C 0.418 175.033 174.600 0.025 0.000 0.977 42 S CA -0.007 58.218 58.200 0.041 0.000 0.926 42 S CB -0.126 63.105 63.200 0.052 0.000 0.769 42 S HN 0.604 nan 8.310 nan 0.000 0.533 43 V N 1.915 121.840 119.914 0.020 0.000 2.686 43 V HA 0.412 4.521 4.120 -0.018 0.000 0.306 43 V C -1.296 174.803 176.094 0.008 0.000 1.065 43 V CA -1.092 61.215 62.300 0.012 0.000 0.894 43 V CB 1.976 33.805 31.823 0.010 0.000 1.004 43 V HN 0.500 nan 8.190 nan 0.000 0.424 44 E N 4.821 125.024 120.200 0.005 0.000 2.384 44 E HA 0.492 4.831 4.350 -0.018 0.000 0.266 44 E C 1.160 177.760 176.600 0.000 0.000 1.012 44 E CA 0.477 56.878 56.400 0.002 0.000 0.901 44 E CB 0.658 30.359 29.700 0.001 0.000 0.967 44 E HN 1.368 nan 8.360 nan 0.000 0.435 45 G N 2.248 111.047 108.800 -0.001 0.000 2.179 45 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.260 45 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.260 45 G C 0.111 175.009 174.900 -0.002 0.000 0.977 45 G CA 0.423 45.522 45.100 -0.002 0.000 0.641 45 G HN 0.424 nan 8.290 nan 0.000 0.533 46 K N -0.301 120.099 120.400 0.000 0.000 2.185 46 K HA 0.700 5.009 4.320 -0.018 0.000 0.240 46 K C 0.027 176.629 176.600 0.004 0.000 0.983 46 K CA -0.612 55.676 56.287 0.001 0.000 0.873 46 K CB 1.488 33.990 32.500 0.004 0.000 1.118 46 K HN 0.214 nan 8.250 nan 0.000 0.441 47 Q N 0.695 120.498 119.800 0.005 0.000 2.413 47 Q HA 0.305 4.635 4.340 -0.018 0.000 0.276 47 Q C -1.242 174.775 176.000 0.029 0.000 1.099 47 Q CA -0.962 54.847 55.803 0.010 0.000 0.814 47 Q CB 1.743 30.483 28.738 0.002 0.000 1.379 47 Q HN 0.425 nan 8.270 nan 0.000 0.436 48 N N 1.199 119.928 118.700 0.048 0.000 2.524 48 N HA 0.307 5.036 4.740 -0.018 0.000 0.283 48 N C -1.139 174.429 175.510 0.096 0.000 1.142 48 N CA -0.360 52.751 53.050 0.103 0.000 0.984 48 N CB 0.817 39.408 38.487 0.173 0.000 1.155 48 N HN 0.408 nan 8.380 nan 0.000 0.467 49 L N 2.096 123.385 121.223 0.110 0.000 2.275 49 L HA 0.487 4.816 4.340 -0.018 0.000 0.288 49 L C -0.678 176.283 176.870 0.152 0.000 1.046 49 L CA -0.778 54.121 54.840 0.099 0.000 0.805 49 L CB 0.981 43.061 42.059 0.035 0.000 1.193 49 L HN 0.339 nan 8.230 nan 0.000 0.426 50 V N 4.003 124.006 119.914 0.148 0.000 2.417 50 V HA 0.620 4.729 4.120 -0.018 0.000 0.291 50 V C -0.203 175.973 176.094 0.137 0.000 1.024 50 V CA -0.594 61.804 62.300 0.164 0.000 0.861 50 V CB 1.190 33.096 31.823 0.139 0.000 0.985 50 V HN 0.689 nan 8.190 nan 0.000 0.436 51 I N 7.121 127.765 120.570 0.123 0.000 2.378 51 I HA 0.653 4.812 4.170 -0.018 0.000 0.291 51 I C 0.017 176.170 176.117 0.060 0.000 0.992 51 I CA -0.500 60.843 61.300 0.071 0.000 1.154 51 I CB 1.757 39.778 38.000 0.035 0.000 1.315 51 I HN 0.872 nan 8.210 nan 0.000 0.448 52 M N 4.295 123.919 119.600 0.040 0.000 2.531 52 M HA 0.759 5.228 4.480 -0.018 0.000 0.286 52 M C -0.502 175.800 176.300 0.003 0.000 1.232 52 M CA -0.622 54.691 55.300 0.021 0.000 0.877 52 M CB 2.082 34.727 32.600 0.075 0.000 1.726 52 M HN 0.468 nan 8.290 nan 0.000 0.463 53 G N 1.019 109.812 108.800 -0.012 0.000 2.580 53 G HA2 0.269 4.219 3.960 -0.018 0.000 0.278 53 G HA3 0.269 4.219 3.960 -0.018 0.000 0.278 53 G C 0.082 175.014 174.900 0.052 0.000 1.212 53 G CA -0.569 44.533 45.100 0.004 0.000 0.939 53 G HN 1.003 nan 8.290 nan 0.000 0.513 54 K N -0.418 120.029 120.400 0.078 0.000 2.097 54 K HA -0.084 4.225 4.320 -0.018 0.000 0.205 54 K C 2.299 179.078 176.600 0.299 0.000 1.050 54 K CA 1.467 57.853 56.287 0.166 0.000 0.938 54 K CB -0.092 32.520 32.500 0.186 0.000 0.718 54 K HN 0.491 nan 8.250 nan 0.000 0.442 55 K N -0.158 120.363 120.400 0.201 0.000 2.097 55 K HA -0.089 4.220 4.320 -0.018 0.000 0.205 55 K C 1.742 178.426 176.600 0.139 0.000 1.050 55 K CA 1.693 58.094 56.287 0.190 0.000 0.938 55 K CB 0.025 32.584 32.500 0.098 0.000 0.718 55 K HN 0.062 nan 8.250 nan 0.000 0.442 56 T N 0.844 115.449 114.554 0.085 0.000 2.708 56 T HA -0.201 4.138 4.350 -0.018 0.000 0.266 56 T C 1.197 175.915 174.700 0.030 0.000 1.037 56 T CA 1.347 63.464 62.100 0.028 0.000 1.146 56 T CB -0.389 68.480 68.868 0.000 0.000 0.865 56 T HN 0.497 nan 8.240 nan 0.000 0.435 57 W N 1.190 122.403 121.300 -0.145 0.000 2.338 57 W HA -0.166 4.483 4.660 -0.018 0.000 0.304 57 W C 1.354 177.685 176.519 -0.313 0.000 1.212 57 W CA 0.966 58.143 57.345 -0.281 0.000 1.264 57 W CB -0.611 28.595 29.460 -0.424 0.000 1.142 57 W HN 0.298 nan 8.180 nan 0.000 0.512 58 F N 1.492 121.471 119.950 0.047 0.000 2.558 58 F HA -0.145 4.371 4.527 -0.018 0.000 0.298 58 F C 2.832 178.547 175.800 -0.140 0.000 1.119 58 F CA 1.550 59.508 58.000 -0.071 0.000 1.451 58 F CB -0.549 38.482 39.000 0.052 0.000 1.091 58 F HN -0.132 nan 8.300 nan 0.000 0.563 59 S N -0.127 115.569 115.700 -0.005 0.000 2.527 59 S HA 0.084 4.543 4.470 -0.018 0.000 0.222 59 S C 0.635 175.140 174.600 -0.158 0.000 0.985 59 S CA -0.052 58.106 58.200 -0.070 0.000 0.921 59 S CB -0.750 62.410 63.200 -0.067 0.000 0.772 59 S HN 0.192 nan 8.310 nan 0.000 0.529 60 I N 3.166 123.587 120.570 -0.249 0.000 2.441 60 I HA 0.300 4.459 4.170 -0.018 0.000 0.287 60 I C -2.443 173.509 176.117 -0.275 0.000 1.049 60 I CA -2.619 58.500 61.300 -0.302 0.000 1.381 60 I CB 0.683 38.443 38.000 -0.400 0.000 1.409 60 I HN 0.003 nan 8.210 nan 0.000 0.523 61 P HA 0.024 nan 4.420 nan 0.000 0.265 61 P C 0.035 177.221 177.300 -0.191 0.000 1.193 61 P CA 0.017 63.028 63.100 -0.148 0.000 0.765 61 P CB 0.564 32.208 31.700 -0.093 0.000 0.823 62 E N 2.122 122.228 120.200 -0.157 0.000 2.097 62 E HA -0.235 4.104 4.350 -0.018 0.000 0.196 62 E C 1.665 178.187 176.600 -0.130 0.000 1.000 62 E CA 1.357 57.664 56.400 -0.155 0.000 0.804 62 E CB -0.432 29.220 29.700 -0.080 0.000 0.740 62 E HN 0.340 nan 8.360 nan 0.000 0.454 63 K N 0.566 120.911 120.400 -0.091 0.000 2.209 63 K HA -0.042 4.267 4.320 -0.018 0.000 0.204 63 K C 0.784 177.335 176.600 -0.082 0.000 1.048 63 K CA 0.747 56.994 56.287 -0.067 0.000 0.940 63 K CB -0.118 32.357 32.500 -0.042 0.000 0.729 63 K HN 0.124 nan 8.250 nan 0.000 0.451 64 N N 0.821 119.451 118.700 -0.118 0.000 2.314 64 N HA -0.005 4.724 4.740 -0.018 0.000 0.200 64 N C -0.268 175.127 175.510 -0.193 0.000 1.135 64 N CA 0.202 53.174 53.050 -0.129 0.000 0.835 64 N CB 0.543 38.947 38.487 -0.138 0.000 0.989 64 N HN 0.069 nan 8.380 nan 0.000 0.478 65 R N 1.175 121.522 120.500 -0.254 0.000 2.534 65 R HA 0.392 4.721 4.340 -0.018 0.000 0.301 65 R C -2.387 173.803 176.300 -0.182 0.000 0.961 65 R CA -1.375 54.489 56.100 -0.393 0.000 0.871 65 R CB 2.077 31.890 30.300 -0.811 0.000 1.170 65 R HN 0.002 nan 8.270 nan 0.000 0.446 66 P HA 0.146 nan 4.420 nan 0.000 0.276 66 P C -0.368 176.934 177.300 0.004 0.000 1.244 66 P CA -0.504 62.605 63.100 0.014 0.000 0.801 66 P CB 0.853 32.612 31.700 0.100 0.000 1.006 67 L N 1.242 122.482 121.223 0.028 0.000 2.597 67 L HA 0.057 4.387 4.340 -0.018 0.000 0.271 67 L C 1.256 178.152 176.870 0.045 0.000 1.157 67 L CA 0.049 54.899 54.840 0.016 0.000 0.928 67 L CB -0.554 41.525 42.059 0.034 0.000 1.216 67 L HN 0.439 nan 8.230 nan 0.000 0.481 68 K N 2.724 123.134 120.400 0.017 0.000 2.401 68 K HA 0.228 4.538 4.320 -0.018 0.000 0.278 68 K C 1.065 177.667 176.600 0.003 0.000 1.018 68 K CA 0.903 57.206 56.287 0.026 0.000 0.981 68 K CB 0.491 32.996 32.500 0.007 0.000 0.933 68 K HN 0.739 nan 8.250 nan 0.000 0.477 69 G N 3.018 111.828 108.800 0.017 0.000 2.141 69 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.242 69 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.242 69 G C -0.211 174.687 174.900 -0.004 0.000 0.982 69 G CA 0.202 45.298 45.100 -0.007 0.000 0.662 69 G HN 0.607 nan 8.290 nan 0.000 0.527 70 R N -0.941 119.578 120.500 0.033 0.000 2.795 70 R HA 0.650 4.979 4.340 -0.018 0.000 0.275 70 R C 0.046 176.425 176.300 0.132 0.000 0.981 70 R CA -1.064 55.067 56.100 0.051 0.000 0.917 70 R CB 1.470 31.780 30.300 0.017 0.000 1.202 70 R HN 0.174 nan 8.270 nan 0.000 0.469 71 I N 2.120 122.771 120.570 0.134 0.000 2.452 71 I HA 0.098 4.257 4.170 -0.018 0.000 0.287 71 I C -0.111 176.210 176.117 0.340 0.000 1.079 71 I CA 0.184 61.618 61.300 0.223 0.000 1.387 71 I CB 0.463 38.548 38.000 0.143 0.000 1.404 71 I HN 0.355 nan 8.210 nan 0.000 0.522 72 N N 8.083 127.117 118.700 0.557 0.000 2.469 72 N HA 0.409 5.139 4.740 -0.018 0.000 0.253 72 N C -1.015 174.589 175.510 0.156 0.000 0.970 72 N CA -0.553 52.655 53.050 0.263 0.000 0.940 72 N CB 2.160 40.758 38.487 0.184 0.000 1.128 72 N HN 0.440 nan 8.380 nan 0.000 0.503 73 L N 3.204 124.499 121.223 0.119 0.000 2.322 73 L HA 0.515 4.845 4.340 -0.018 0.000 0.281 73 L C -0.934 175.914 176.870 -0.038 0.000 1.014 73 L CA -0.749 54.134 54.840 0.072 0.000 0.815 73 L CB 1.396 43.506 42.059 0.085 0.000 1.247 73 L HN 0.141 nan 8.230 nan 0.000 0.421 74 V N 5.855 125.681 119.914 -0.146 0.000 2.483 74 V HA 0.404 4.513 4.120 -0.018 0.000 0.295 74 V C 0.034 176.068 176.094 -0.099 0.000 1.035 74 V CA -0.567 61.621 62.300 -0.187 0.000 0.896 74 V CB 1.717 33.272 31.823 -0.446 0.000 0.986 74 V HN 0.601 nan 8.190 nan 0.000 0.447 75 L N 3.794 124.983 121.223 -0.057 0.000 2.295 75 L HA 0.763 5.092 4.340 -0.018 0.000 0.285 75 L C 0.037 176.895 176.870 -0.020 0.000 1.035 75 L CA 0.147 54.969 54.840 -0.030 0.000 0.806 75 L CB 1.686 43.734 42.059 -0.018 0.000 1.214 75 L HN 0.750 nan 8.230 nan 0.000 0.426 76 S N 1.862 117.554 115.700 -0.013 0.000 2.556 76 S HA 0.367 4.826 4.470 -0.018 0.000 0.280 76 S C -0.087 174.515 174.600 0.002 0.000 1.141 76 S CA -0.730 57.470 58.200 0.001 0.000 0.883 76 S CB 1.379 64.582 63.200 0.005 0.000 1.103 76 S HN 0.709 nan 8.310 nan 0.000 0.453 77 R N 1.710 122.215 120.500 0.008 0.000 2.312 77 R HA 0.263 4.592 4.340 -0.018 0.000 0.205 77 R C 1.033 177.337 176.300 0.007 0.000 0.904 77 R CA 0.333 56.437 56.100 0.007 0.000 1.052 77 R CB 0.263 30.568 30.300 0.008 0.000 1.014 77 R HN 0.642 nan 8.270 nan 0.000 0.503 78 E N 0.231 120.436 120.200 0.010 0.000 2.372 78 E HA 0.128 4.468 4.350 -0.018 0.000 0.201 78 E C 0.031 176.636 176.600 0.009 0.000 0.938 78 E CA -0.070 56.336 56.400 0.010 0.000 0.944 78 E CB 0.500 30.207 29.700 0.012 0.000 0.937 78 E HN 0.134 nan 8.360 nan 0.000 0.495 79 L N 1.655 122.883 121.223 0.010 0.000 2.439 79 L HA 0.108 4.438 4.340 -0.018 0.000 0.269 79 L C 1.292 178.158 176.870 -0.006 0.000 1.179 79 L CA 0.242 55.085 54.840 0.005 0.000 0.828 79 L CB 0.597 42.655 42.059 -0.002 0.000 1.106 79 L HN -0.046 nan 8.230 nan 0.000 0.467 80 K N 0.848 121.243 120.400 -0.008 0.000 2.334 80 K HA 0.078 4.387 4.320 -0.018 0.000 0.195 80 K C -0.085 176.503 176.600 -0.020 0.000 1.045 80 K CA 0.400 56.681 56.287 -0.011 0.000 1.004 80 K CB 0.572 33.067 32.500 -0.007 0.000 0.837 80 K HN 0.712 nan 8.250 nan 0.000 0.510 81 E N 0.013 120.194 120.200 -0.032 0.000 2.430 81 E HA 0.333 4.672 4.350 -0.018 0.000 0.279 81 E C -3.049 173.498 176.600 -0.089 0.000 1.003 81 E CA -2.503 53.865 56.400 -0.054 0.000 0.801 81 E CB 1.327 30.998 29.700 -0.048 0.000 1.313 81 E HN -0.292 nan 8.360 nan 0.000 0.459 82 P HA 0.151 nan 4.420 nan 0.000 0.266 82 P C -2.374 174.787 177.300 -0.233 0.000 1.195 82 P CA -0.674 62.284 63.100 -0.238 0.000 0.768 82 P CB -0.302 31.228 31.700 -0.283 0.000 0.838 83 P HA 0.027 nan 4.420 nan 0.000 0.271 83 P C -0.380 176.846 177.300 -0.122 0.000 1.233 83 P CA -0.260 62.732 63.100 -0.181 0.000 0.789 83 P CB 0.233 31.730 31.700 -0.339 0.000 0.951 84 Q N 0.649 120.491 119.800 0.070 0.000 2.262 84 Q HA 0.198 4.527 4.340 -0.018 0.000 0.298 84 Q C 0.941 177.051 176.000 0.183 0.000 1.083 84 Q CA 1.173 57.031 55.803 0.091 0.000 0.962 84 Q CB -0.773 28.041 28.738 0.126 0.000 1.104 84 Q HN 0.824 nan 8.270 nan 0.000 0.376 85 G N 2.181 111.033 108.800 0.087 0.000 2.234 85 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.235 85 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.235 85 G C 0.105 174.992 174.900 -0.023 0.000 0.997 85 G CA -0.067 45.110 45.100 0.128 0.000 0.623 85 G HN 1.038 nan 8.290 nan 0.000 0.514 86 A N 0.110 122.733 122.820 -0.328 0.000 2.322 86 A HA 0.707 5.016 4.320 -0.018 0.000 0.269 86 A C 1.081 178.330 177.584 -0.559 0.000 1.094 86 A CA 0.517 52.120 52.037 -0.722 0.000 0.807 86 A CB 0.282 18.531 19.000 -1.251 0.000 1.047 86 A HN 0.407 nan 8.150 nan 0.000 0.487 87 H N 0.439 119.367 119.070 -0.237 0.000 2.439 87 H HA 0.248 4.793 4.556 -0.018 0.000 0.299 87 H C -0.542 174.362 175.328 -0.706 0.000 1.033 87 H CA 0.827 56.644 56.048 -0.385 0.000 1.348 87 H CB 0.121 29.770 29.762 -0.188 0.000 1.449 87 H HN 0.573 nan 8.280 nan 0.000 0.544 88 F N 0.163 120.087 119.950 -0.043 0.000 2.613 88 F HA 0.407 4.925 4.527 -0.016 0.000 0.314 88 F C -0.621 175.101 175.800 -0.130 0.000 1.075 88 F CA -1.242 56.721 58.000 -0.062 0.000 0.945 88 F CB 2.417 41.405 39.000 -0.019 0.000 1.310 88 F HN -0.171 nan 8.300 nan 0.000 0.467 89 L N 1.191 122.460 121.223 0.077 0.000 2.385 89 L HA 0.856 5.185 4.340 -0.018 0.000 0.273 89 L C -1.042 175.844 176.870 0.028 0.000 0.990 89 L CA 0.106 54.938 54.840 -0.015 0.000 0.821 89 L CB 1.943 43.958 42.059 -0.074 0.000 1.279 89 L HN 0.513 nan 8.230 nan 0.000 0.412 90 S N 3.587 119.290 115.700 0.006 0.000 2.599 90 S HA 0.617 5.076 4.470 -0.018 0.000 0.287 90 S C 0.276 174.875 174.600 -0.002 0.000 1.105 90 S CA -0.835 57.369 58.200 0.007 0.000 0.899 90 S CB 2.148 65.349 63.200 0.001 0.000 1.100 90 S HN 0.622 nan 8.310 nan 0.000 0.482 91 R N 0.918 121.419 120.500 0.002 0.000 2.312 91 R HA 0.251 4.580 4.340 -0.018 0.000 0.205 91 R C 0.405 176.707 176.300 0.004 0.000 0.904 91 R CA 0.219 56.320 56.100 0.002 0.000 1.052 91 R CB -0.022 30.281 30.300 0.005 0.000 1.014 91 R HN 0.781 nan 8.270 nan 0.000 0.503 92 S N -1.618 114.084 115.700 0.003 0.000 2.587 92 S HA 0.153 4.613 4.470 -0.018 0.000 0.269 92 S C 0.338 174.939 174.600 0.001 0.000 1.154 92 S CA -0.857 57.347 58.200 0.006 0.000 0.824 92 S CB 0.927 64.135 63.200 0.013 0.000 1.118 92 S HN -0.017 nan 8.310 nan 0.000 0.462 93 L N 1.017 122.241 121.223 0.002 0.000 2.141 93 L HA 0.093 4.422 4.340 -0.018 0.000 0.209 93 L C 1.667 178.529 176.870 -0.013 0.000 1.094 93 L CA 2.086 56.917 54.840 -0.014 0.000 0.763 93 L CB -0.715 41.335 42.059 -0.016 0.000 0.908 93 L HN 0.802 nan 8.230 nan 0.000 0.437 94 D N -0.250 120.161 120.400 0.018 0.000 2.144 94 D HA -0.156 4.474 4.640 -0.018 0.000 0.200 94 D C 1.563 177.868 176.300 0.008 0.000 0.978 94 D CA 1.336 55.355 54.000 0.032 0.000 0.833 94 D CB -0.115 40.720 40.800 0.059 0.000 0.961 94 D HN 0.443 nan 8.370 nan 0.000 0.470 95 D N 0.963 121.364 120.400 0.002 0.000 2.178 95 D HA -0.071 4.558 4.640 -0.018 0.000 0.202 95 D C 2.043 178.327 176.300 -0.027 0.000 0.974 95 D CA 0.900 54.896 54.000 -0.008 0.000 0.841 95 D CB -0.299 40.500 40.800 -0.002 0.000 0.953 95 D HN 0.120 nan 8.370 nan 0.000 0.478 96 A N 0.619 123.421 122.820 -0.030 0.000 1.902 96 A HA -0.106 4.204 4.320 -0.018 0.000 0.217 96 A C 2.299 179.842 177.584 -0.067 0.000 1.181 96 A CA 0.941 52.948 52.037 -0.050 0.000 0.623 96 A CB -0.688 18.287 19.000 -0.041 0.000 0.818 96 A HN 0.215 nan 8.150 nan 0.000 0.443 97 L N -1.172 120.019 121.223 -0.055 0.000 2.131 97 L HA -0.101 4.228 4.340 -0.018 0.000 0.206 97 L C 2.481 179.327 176.870 -0.041 0.000 1.087 97 L CA 1.340 56.147 54.840 -0.054 0.000 0.767 97 L CB -0.448 41.577 42.059 -0.056 0.000 0.917 97 L HN 0.277 nan 8.230 nan 0.000 0.441 98 K N 0.521 120.905 120.400 -0.027 0.000 2.103 98 K HA -0.186 4.123 4.320 -0.018 0.000 0.207 98 K C 2.101 178.673 176.600 -0.047 0.000 1.048 98 K CA 1.302 57.575 56.287 -0.023 0.000 0.930 98 K CB -0.241 32.252 32.500 -0.013 0.000 0.716 98 K HN 0.260 nan 8.250 nan 0.000 0.444 99 L N 1.529 122.709 121.223 -0.072 0.000 2.191 99 L HA -0.148 4.181 4.340 -0.018 0.000 0.212 99 L C 2.107 178.890 176.870 -0.146 0.000 1.103 99 L CA 1.921 56.690 54.840 -0.118 0.000 0.769 99 L CB -0.785 41.185 42.059 -0.149 0.000 0.908 99 L HN 0.329 nan 8.230 nan 0.000 0.438 100 T N -3.321 111.159 114.554 -0.123 0.000 2.915 100 T HA -0.111 4.228 4.350 -0.018 0.000 0.269 100 T C 1.496 176.148 174.700 -0.080 0.000 1.071 100 T CA 0.967 62.999 62.100 -0.113 0.000 1.132 100 T CB -0.263 68.554 68.868 -0.084 0.000 0.878 100 T HN 0.412 nan 8.240 nan 0.000 0.479 101 E N 0.886 121.049 120.200 -0.063 0.000 2.478 101 E HA 0.099 4.439 4.350 -0.018 0.000 0.194 101 E C 0.404 176.980 176.600 -0.040 0.000 1.045 101 E CA 0.177 56.552 56.400 -0.041 0.000 0.868 101 E CB -0.035 29.648 29.700 -0.027 0.000 0.885 101 E HN 0.596 nan 8.360 nan 0.000 0.505 102 Q N 1.693 121.461 119.800 -0.054 0.000 2.313 102 Q HA 0.069 4.398 4.340 -0.018 0.000 0.266 102 Q C -1.533 174.444 176.000 -0.039 0.000 0.989 102 Q CA -1.949 53.829 55.803 -0.042 0.000 0.890 102 Q CB 0.519 29.228 28.738 -0.049 0.000 1.200 102 Q HN -0.031 nan 8.270 nan 0.000 0.396 103 P HA -0.258 nan 4.420 nan 0.000 0.221 103 P C 0.748 178.038 177.300 -0.017 0.000 1.141 103 P CA 1.466 64.556 63.100 -0.018 0.000 0.794 103 P CB 0.332 32.026 31.700 -0.009 0.000 0.764 104 E N 0.324 120.512 120.200 -0.020 0.000 2.016 104 E HA -0.110 4.229 4.350 -0.018 0.000 0.190 104 E C 2.088 178.669 176.600 -0.032 0.000 0.985 104 E CA 0.801 57.195 56.400 -0.010 0.000 0.802 104 E CB -1.041 28.663 29.700 0.007 0.000 0.762 104 E HN 0.219 nan 8.360 nan 0.000 0.448 105 L N 0.894 122.067 121.223 -0.083 0.000 2.509 105 L HA 0.231 4.560 4.340 -0.018 0.000 0.222 105 L C 1.098 177.924 176.870 -0.074 0.000 1.123 105 L CA -0.117 54.654 54.840 -0.115 0.000 0.856 105 L CB -0.001 41.916 42.059 -0.236 0.000 0.985 105 L HN 0.135 nan 8.230 nan 0.000 0.456 106 A N 0.581 123.367 122.820 -0.056 0.000 2.520 106 A HA 0.046 4.356 4.320 -0.018 0.000 0.245 106 A C 0.790 178.358 177.584 -0.027 0.000 1.072 106 A CA 0.010 52.023 52.037 -0.039 0.000 0.761 106 A CB -0.076 18.906 19.000 -0.030 0.000 1.004 106 A HN 0.580 nan 8.150 nan 0.000 0.499 107 N N 0.573 119.259 118.700 -0.023 0.000 2.741 107 N HA -0.160 4.569 4.740 -0.018 0.000 0.251 107 N C 0.630 176.131 175.510 -0.014 0.000 1.112 107 N CA 1.866 54.907 53.050 -0.016 0.000 0.750 107 N CB -0.675 37.805 38.487 -0.012 0.000 1.119 107 N HN 0.871 nan 8.380 nan 0.000 0.561 108 K N -0.693 119.696 120.400 -0.019 0.000 2.399 108 K HA 0.213 4.522 4.320 -0.018 0.000 0.196 108 K C 0.226 176.818 176.600 -0.013 0.000 1.117 108 K CA 0.366 56.645 56.287 -0.015 0.000 0.965 108 K CB 1.197 33.688 32.500 -0.016 0.000 0.983 108 K HN -0.075 nan 8.250 nan 0.000 0.531 109 V N 2.384 122.286 119.914 -0.020 0.000 2.417 109 V HA 0.041 4.151 4.120 -0.018 0.000 0.291 109 V C 0.354 176.441 176.094 -0.011 0.000 1.024 109 V CA -0.308 61.984 62.300 -0.014 0.000 0.861 109 V CB 1.543 33.347 31.823 -0.031 0.000 0.985 109 V HN 0.128 nan 8.190 nan 0.000 0.436 110 D N 4.303 124.705 120.400 0.003 0.000 2.320 110 D HA 0.122 4.751 4.640 -0.018 0.000 0.228 110 D C 0.524 176.821 176.300 -0.004 0.000 0.978 110 D CA 1.253 55.256 54.000 0.006 0.000 0.905 110 D CB 0.350 41.162 40.800 0.019 0.000 1.051 110 D HN 0.473 nan 8.370 nan 0.000 0.471 111 M N 0.252 119.859 119.600 0.012 0.000 2.591 111 M HA 0.372 4.841 4.480 -0.018 0.000 0.306 111 M C -1.366 174.914 176.300 -0.034 0.000 1.190 111 M CA -1.238 54.031 55.300 -0.051 0.000 0.889 111 M CB 3.509 36.068 32.600 -0.068 0.000 1.728 111 M HN -0.112 nan 8.290 nan 0.000 0.458 112 V N 1.012 120.835 119.914 -0.152 0.000 2.525 112 V HA 0.600 4.709 4.120 -0.018 0.000 0.299 112 V C -2.375 173.610 176.094 -0.180 0.000 1.034 112 V CA -0.188 62.068 62.300 -0.073 0.000 0.863 112 V CB 1.217 33.009 31.823 -0.051 0.000 0.999 112 V HN 0.902 nan 8.190 nan 0.000 0.423 113 W N 5.542 126.835 121.300 -0.012 0.000 2.429 113 W HA 0.689 5.341 4.660 -0.013 0.000 0.314 113 W C -0.038 176.513 176.519 0.053 0.000 1.062 113 W CA -0.666 56.683 57.345 0.007 0.000 1.211 113 W CB 1.779 31.208 29.460 -0.052 0.000 1.305 113 W HN 0.494 nan 8.180 nan 0.000 0.476 114 I N 4.835 125.592 120.570 0.311 0.000 2.337 114 I HA 0.008 4.168 4.170 -0.018 0.000 0.291 114 I C 1.104 177.415 176.117 0.323 0.000 1.046 114 I CA -0.131 61.306 61.300 0.228 0.000 1.324 114 I CB 0.792 38.908 38.000 0.194 0.000 1.409 114 I HN 0.428 nan 8.210 nan 0.000 0.494 115 V N 3.358 123.405 119.914 0.222 0.000 3.542 115 V HA 0.709 4.818 4.120 -0.018 0.000 0.296 115 V C 0.592 176.721 176.094 0.059 0.000 1.364 115 V CA 0.374 62.837 62.300 0.271 0.000 1.118 115 V CB -0.727 31.304 31.823 0.346 0.000 0.972 115 V HN 0.981 nan 8.190 nan 0.000 0.430 116 G N -1.285 107.322 108.800 -0.321 0.000 2.357 116 G HA2 0.424 4.373 3.960 -0.018 0.000 0.643 116 G HA3 0.424 4.373 3.960 -0.018 0.000 0.643 116 G C -0.161 174.526 174.900 -0.355 0.000 1.358 116 G CA -0.226 44.511 45.100 -0.605 0.000 0.986 116 G HN 1.031 nan 8.290 nan 0.000 0.620 117 G N -1.149 107.493 108.800 -0.264 0.000 2.782 117 G HA2 0.621 4.571 3.960 -0.018 0.000 0.201 117 G HA3 0.621 4.571 3.960 -0.018 0.000 0.201 117 G C 1.542 176.361 174.900 -0.135 0.000 1.374 117 G CA 1.190 46.187 45.100 -0.171 0.000 1.039 117 G HN 1.769 nan 8.290 nan 0.000 0.576 118 S N -0.487 115.285 115.700 0.119 0.000 2.380 118 S HA -0.235 4.224 4.470 -0.018 0.000 0.229 118 S C 2.622 177.280 174.600 0.098 0.000 1.050 118 S CA 2.791 61.106 58.200 0.192 0.000 1.100 118 S CB -0.708 62.584 63.200 0.154 0.000 0.984 118 S HN 0.563 nan 8.310 nan 0.000 0.434 119 S N 0.820 116.543 115.700 0.038 0.000 2.368 119 S HA -0.079 4.380 4.470 -0.018 0.000 0.225 119 S C 1.955 176.559 174.600 0.007 0.000 1.030 119 S CA 1.449 59.662 58.200 0.022 0.000 0.999 119 S CB -0.770 62.440 63.200 0.016 0.000 0.844 119 S HN 0.457 nan 8.310 nan 0.000 0.459 120 V N 0.705 120.590 119.914 -0.049 0.000 2.343 120 V HA -0.205 3.904 4.120 -0.018 0.000 0.247 120 V C 2.032 178.126 176.094 -0.001 0.000 1.051 120 V CA 1.623 63.881 62.300 -0.069 0.000 1.036 120 V CB -1.172 30.555 31.823 -0.160 0.000 0.654 120 V HN 0.485 nan 8.190 nan 0.000 0.451 121 Y N 0.503 120.843 120.300 0.067 0.000 2.114 121 Y HA -0.265 4.273 4.550 -0.020 0.000 0.284 121 Y C 2.750 178.632 175.900 -0.029 0.000 1.143 121 Y CA 1.921 60.057 58.100 0.061 0.000 1.135 121 Y CB -0.238 38.265 38.460 0.071 0.000 0.980 121 Y HN 0.107 nan 8.280 nan 0.000 0.499 122 K N 0.543 121.008 120.400 0.107 0.000 2.074 122 K HA -0.319 3.990 4.320 -0.018 0.000 0.209 122 K C 1.988 178.622 176.600 0.056 0.000 1.048 122 K CA 2.149 58.448 56.287 0.019 0.000 0.926 122 K CB -0.128 32.372 32.500 0.001 0.000 0.713 122 K HN 0.235 nan 8.250 nan 0.000 0.444 123 E N 0.008 120.250 120.200 0.071 0.000 2.072 123 E HA -0.097 4.242 4.350 -0.018 0.000 0.190 123 E C 1.664 178.337 176.600 0.121 0.000 0.982 123 E CA 1.337 57.787 56.400 0.083 0.000 0.803 123 E CB -0.190 29.545 29.700 0.059 0.000 0.755 123 E HN 0.371 nan 8.360 nan 0.000 0.453 124 A N 0.456 123.348 122.820 0.120 0.000 1.902 124 A HA -0.184 4.126 4.320 -0.018 0.000 0.217 124 A C 2.304 180.010 177.584 0.204 0.000 1.181 124 A CA 1.830 53.942 52.037 0.126 0.000 0.623 124 A CB -0.672 18.407 19.000 0.132 0.000 0.818 124 A HN 0.425 nan 8.150 nan 0.000 0.443 125 M N -0.139 119.579 119.600 0.197 0.000 2.202 125 M HA -0.151 4.318 4.480 -0.018 0.000 0.262 125 M C 0.963 177.398 176.300 0.224 0.000 1.063 125 M CA 1.458 56.895 55.300 0.228 0.000 1.097 125 M CB -0.141 32.526 32.600 0.113 0.000 1.382 125 M HN 0.418 nan 8.290 nan 0.000 0.413 126 N N -1.593 117.205 118.700 0.163 0.000 2.325 126 N HA -0.026 4.703 4.740 -0.018 0.000 0.182 126 N C 0.186 175.762 175.510 0.111 0.000 1.088 126 N CA 0.157 53.276 53.050 0.115 0.000 0.879 126 N CB -0.356 38.177 38.487 0.076 0.000 0.983 126 N HN 0.432 nan 8.380 nan 0.000 0.471 127 H N 3.013 122.117 119.070 0.058 0.000 3.092 127 H HA 0.001 4.554 4.556 -0.005 0.000 0.332 127 H C -2.173 173.174 175.328 0.031 0.000 1.029 127 H CA -0.373 55.701 56.048 0.044 0.000 1.376 127 H CB 0.799 30.593 29.762 0.054 0.000 1.329 127 H HN 0.056 nan 8.280 nan 0.000 0.598 128 P HA 0.286 nan 4.420 nan 0.000 0.284 128 P C 0.082 177.335 177.300 -0.078 0.000 1.253 128 P CA 0.256 63.245 63.100 -0.186 0.000 0.800 128 P CB 1.663 33.221 31.700 -0.237 0.000 0.961 129 G N 1.309 110.102 108.800 -0.013 0.000 2.500 129 G HA2 -0.156 3.794 3.960 -0.018 0.000 0.209 129 G HA3 -0.156 3.794 3.960 -0.018 0.000 0.209 129 G C -1.012 173.942 174.900 0.089 0.000 1.283 129 G CA -0.677 44.456 45.100 0.054 0.000 0.960 129 G HN 0.847 nan 8.290 nan 0.000 0.528 130 H N 0.065 119.160 119.070 0.041 0.000 2.819 130 H HA 0.554 5.096 4.556 -0.023 0.000 0.303 130 H C -0.724 174.649 175.328 0.075 0.000 1.058 130 H CA 0.674 56.748 56.048 0.045 0.000 1.471 130 H CB 1.021 30.803 29.762 0.035 0.000 1.480 130 H HN 0.695 nan 8.280 nan 0.000 0.517 131 L N 5.472 126.529 121.223 -0.277 0.000 2.482 131 L HA 0.358 4.687 4.340 -0.018 0.000 0.263 131 L C -1.482 175.354 176.870 -0.058 0.000 0.957 131 L CA -0.600 54.200 54.840 -0.067 0.000 0.836 131 L CB 1.883 44.010 42.059 0.114 0.000 1.324 131 L HN 0.494 nan 8.230 nan 0.000 0.406 132 K N 4.315 124.734 120.400 0.032 0.000 2.221 132 K HA 0.646 4.955 4.320 -0.018 0.000 0.258 132 K C -1.595 175.113 176.600 0.181 0.000 0.944 132 K CA -0.914 55.416 56.287 0.072 0.000 0.823 132 K CB 1.897 34.448 32.500 0.086 0.000 1.113 132 K HN 0.346 nan 8.250 nan 0.000 0.431 133 L N 3.922 125.224 121.223 0.132 0.000 2.298 133 L HA 0.394 4.723 4.340 -0.018 0.000 0.284 133 L C -0.871 176.081 176.870 0.136 0.000 1.013 133 L CA -0.354 54.590 54.840 0.173 0.000 0.824 133 L CB 0.306 42.367 42.059 0.003 0.000 1.221 133 L HN 0.446 nan 8.230 nan 0.000 0.418 134 F N 3.676 123.741 119.950 0.191 0.000 2.350 134 F HA 0.452 4.968 4.527 -0.019 0.000 0.365 134 F C 0.311 176.229 175.800 0.198 0.000 1.122 134 F CA -0.804 57.343 58.000 0.245 0.000 1.139 134 F CB 1.018 40.231 39.000 0.356 0.000 1.220 134 F HN 0.034 nan 8.300 nan 0.000 0.499 135 V N 2.715 122.795 119.914 0.277 0.000 2.357 135 V HA 0.346 4.455 4.120 -0.018 0.000 0.284 135 V C -0.004 176.192 176.094 0.170 0.000 1.018 135 V CA -0.764 61.613 62.300 0.129 0.000 0.841 135 V CB 1.547 33.411 31.823 0.068 0.000 0.991 135 V HN 0.673 nan 8.190 nan 0.000 0.437 136 T N 5.785 120.418 114.554 0.132 0.000 2.728 136 T HA 0.333 4.672 4.350 -0.018 0.000 0.296 136 T C 0.256 174.896 174.700 -0.101 0.000 0.940 136 T CA -0.579 61.542 62.100 0.035 0.000 1.013 136 T CB 0.256 69.120 68.868 -0.007 0.000 0.912 136 T HN 0.385 nan 8.240 nan 0.000 0.484 137 R N 3.103 123.541 120.500 -0.104 0.000 2.242 137 R HA 0.241 4.571 4.340 -0.018 0.000 0.334 137 R C -0.458 175.755 176.300 -0.146 0.000 1.071 137 R CA -0.707 55.334 56.100 -0.098 0.000 0.922 137 R CB 0.100 30.372 30.300 -0.047 0.000 1.023 137 R HN 0.422 nan 8.270 nan 0.000 0.458 138 I N 4.583 125.027 120.570 -0.211 0.000 2.322 138 I HA 0.126 4.285 4.170 -0.018 0.000 0.292 138 I C 1.208 177.273 176.117 -0.087 0.000 1.060 138 I CA -0.709 60.436 61.300 -0.258 0.000 1.309 138 I CB 0.675 38.278 38.000 -0.661 0.000 1.415 138 I HN 0.432 nan 8.210 nan 0.000 0.492 139 M N 7.337 126.906 119.600 -0.052 0.000 3.484 139 M HA 0.095 4.564 4.480 -0.018 0.000 0.196 139 M C -0.111 176.167 176.300 -0.038 0.000 1.359 139 M CA 0.332 55.609 55.300 -0.038 0.000 1.510 139 M CB -0.707 31.861 32.600 -0.053 0.000 1.284 139 M HN 0.552 nan 8.290 nan 0.000 0.463 140 Q N -2.450 117.328 119.800 -0.037 0.000 2.687 140 Q HA 0.437 4.766 4.340 -0.018 0.000 0.295 140 Q C -1.680 174.243 176.000 -0.128 0.000 0.920 140 Q CA -1.277 54.447 55.803 -0.132 0.000 0.766 140 Q CB 1.251 29.817 28.738 -0.287 0.000 1.467 140 Q HN -0.057 nan 8.270 nan 0.000 0.415 141 D N 0.475 120.744 120.400 -0.218 0.000 2.210 141 D HA 0.540 5.169 4.640 -0.018 0.000 0.249 141 D C -1.343 174.807 176.300 -0.250 0.000 1.078 141 D CA 0.240 54.178 54.000 -0.103 0.000 0.875 141 D CB 0.681 41.456 40.800 -0.042 0.000 1.175 141 D HN 0.268 nan 8.370 nan 0.000 0.440 142 F N 0.747 120.788 119.950 0.152 0.000 2.557 142 F HA 0.119 4.635 4.527 -0.019 0.000 0.316 142 F C 0.595 176.463 175.800 0.113 0.000 1.141 142 F CA -1.000 57.093 58.000 0.156 0.000 0.922 142 F CB 1.517 40.676 39.000 0.266 0.000 1.194 142 F HN 0.177 nan 8.300 nan 0.000 0.443 143 E N 2.823 123.172 120.200 0.248 0.000 2.585 143 E HA 0.207 4.547 4.350 -0.018 0.000 0.252 143 E C -0.854 175.807 176.600 0.103 0.000 0.981 143 E CA 0.466 56.963 56.400 0.162 0.000 0.943 143 E CB 0.521 30.293 29.700 0.120 0.000 0.923 143 E HN 0.592 nan 8.360 nan 0.000 0.486 144 S N 3.031 118.753 115.700 0.038 0.000 2.634 144 S HA 0.232 4.691 4.470 -0.018 0.000 0.296 144 S C -0.449 174.027 174.600 -0.207 0.000 1.104 144 S CA -0.539 57.540 58.200 -0.202 0.000 0.920 144 S CB 1.457 64.363 63.200 -0.490 0.000 1.111 144 S HN 0.751 nan 8.310 nan 0.000 0.493 145 D N -0.892 119.342 120.400 -0.278 0.000 2.520 145 D HA 0.149 4.779 4.640 -0.018 0.000 0.223 145 D C 0.046 176.298 176.300 -0.079 0.000 1.186 145 D CA 0.024 53.989 54.000 -0.059 0.000 0.821 145 D CB 0.401 41.195 40.800 -0.010 0.000 1.072 145 D HN 0.380 nan 8.370 nan 0.000 0.518 146 T N -0.522 113.803 114.554 -0.381 0.000 2.971 146 T HA 0.609 4.949 4.350 -0.018 0.000 0.304 146 T C -1.912 172.493 174.700 -0.493 0.000 1.038 146 T CA -0.585 61.389 62.100 -0.209 0.000 1.007 146 T CB 0.556 69.388 68.868 -0.061 0.000 1.055 146 T HN -0.055 nan 8.240 nan 0.000 0.451 147 F N 3.266 123.285 119.950 0.116 0.000 2.563 147 F HA 0.658 5.174 4.527 -0.019 0.000 0.316 147 F C -0.337 175.569 175.800 0.177 0.000 1.076 147 F CA -1.280 56.807 58.000 0.145 0.000 0.921 147 F CB 1.442 40.501 39.000 0.099 0.000 1.209 147 F HN 0.540 nan 8.300 nan 0.000 0.462 148 F N 5.123 125.211 119.950 0.230 0.000 2.412 148 F HA 0.509 5.025 4.527 -0.018 0.000 0.348 148 F C -2.088 173.772 175.800 0.101 0.000 1.102 148 F CA -2.651 55.417 58.000 0.114 0.000 1.196 148 F CB 0.526 39.524 39.000 -0.002 0.000 1.144 148 F HN 0.191 nan 8.300 nan 0.000 0.541 149 P HA 0.067 nan 4.420 nan 0.000 0.274 149 P C -1.225 175.884 177.300 -0.319 0.000 1.237 149 P CA -0.460 62.414 63.100 -0.376 0.000 0.793 149 P CB 0.499 31.983 31.700 -0.359 0.000 0.977 150 E N 1.320 121.435 120.200 -0.142 0.000 2.414 150 E HA 0.074 4.414 4.350 -0.018 0.000 0.263 150 E C -0.561 175.979 176.600 -0.100 0.000 1.000 150 E CA -0.204 56.152 56.400 -0.073 0.000 0.914 150 E CB -0.071 29.608 29.700 -0.034 0.000 0.948 150 E HN 0.270 nan 8.360 nan 0.000 0.444 151 I N 3.865 124.386 120.570 -0.081 0.000 2.352 151 I HA 0.071 4.230 4.170 -0.018 0.000 0.290 151 I C 0.113 176.223 176.117 -0.012 0.000 1.036 151 I CA -0.517 60.699 61.300 -0.140 0.000 1.336 151 I CB 0.909 38.703 38.000 -0.343 0.000 1.407 151 I HN 0.562 nan 8.210 nan 0.000 0.497 152 D N 7.272 127.735 120.400 0.105 0.000 2.365 152 D HA 0.172 4.801 4.640 -0.018 0.000 0.237 152 D C 0.704 177.116 176.300 0.187 0.000 1.190 152 D CA -0.175 53.904 54.000 0.132 0.000 0.867 152 D CB 1.049 41.925 40.800 0.127 0.000 1.050 152 D HN 0.433 nan 8.370 nan 0.000 0.491 153 L N 3.011 124.309 121.223 0.125 0.000 2.610 153 L HA 0.034 4.363 4.340 -0.018 0.000 0.232 153 L C 1.828 178.762 176.870 0.108 0.000 1.149 153 L CA 0.359 55.287 54.840 0.146 0.000 0.872 153 L CB -0.092 42.045 42.059 0.130 0.000 0.992 153 L HN 0.361 nan 8.230 nan 0.000 0.447 154 E N 0.614 120.860 120.200 0.076 0.000 2.371 154 E HA -0.073 4.266 4.350 -0.018 0.000 0.194 154 E C 1.481 178.092 176.600 0.019 0.000 1.012 154 E CA 0.636 57.062 56.400 0.043 0.000 0.860 154 E CB 0.293 30.008 29.700 0.025 0.000 0.811 154 E HN 0.564 nan 8.360 nan 0.000 0.502 155 K N -0.465 119.943 120.400 0.013 0.000 2.329 155 K HA 0.112 4.421 4.320 -0.018 0.000 0.198 155 K C 0.127 176.600 176.600 -0.211 0.000 1.085 155 K CA 0.141 56.350 56.287 -0.131 0.000 0.961 155 K CB 0.510 32.863 32.500 -0.246 0.000 0.971 155 K HN -0.033 nan 8.250 nan 0.000 0.502 156 Y N 2.168 122.501 120.300 0.054 0.000 2.341 156 Y HA 0.228 4.777 4.550 -0.003 0.000 0.340 156 Y C -0.053 175.956 175.900 0.181 0.000 0.997 156 Y CA -0.581 57.584 58.100 0.107 0.000 1.149 156 Y CB 1.213 39.725 38.460 0.088 0.000 1.171 156 Y HN -0.209 nan 8.280 nan 0.000 0.494 157 K N 3.685 124.253 120.400 0.281 0.000 2.185 157 K HA 0.381 4.691 4.320 -0.018 0.000 0.269 157 K C -1.150 175.515 176.600 0.108 0.000 0.987 157 K CA -0.965 55.430 56.287 0.181 0.000 0.865 157 K CB 0.805 33.358 32.500 0.087 0.000 1.090 157 K HN 0.564 nan 8.250 nan 0.000 0.450 158 L N 5.992 127.203 121.223 -0.020 0.000 2.410 158 L HA 0.201 4.530 4.340 -0.018 0.000 0.273 158 L C -0.862 175.890 176.870 -0.196 0.000 1.144 158 L CA 0.321 54.936 54.840 -0.375 0.000 0.863 158 L CB 0.235 42.116 42.059 -0.297 0.000 1.140 158 L HN 0.594 nan 8.230 nan 0.000 0.463 159 L N 7.501 128.595 121.223 -0.215 0.000 2.395 159 L HA 0.293 4.623 4.340 -0.018 0.000 0.269 159 L C -1.105 175.729 176.870 -0.060 0.000 1.133 159 L CA -1.518 53.276 54.840 -0.078 0.000 0.812 159 L CB 0.508 42.547 42.059 -0.034 0.000 1.125 159 L HN 0.562 nan 8.230 nan 0.000 0.452 160 P HA -0.064 nan 4.420 nan 0.000 0.225 160 P C -0.521 176.790 177.300 0.019 0.000 1.156 160 P CA 0.776 63.876 63.100 -0.002 0.000 0.787 160 P CB 0.295 32.000 31.700 0.009 0.000 0.802 161 E N -3.490 116.739 120.200 0.049 0.000 2.427 161 E HA 0.372 4.711 4.350 -0.018 0.000 0.279 161 E C -1.742 174.970 176.600 0.186 0.000 1.120 161 E CA -0.942 55.511 56.400 0.090 0.000 0.869 161 E CB 0.696 30.429 29.700 0.055 0.000 1.393 161 E HN -0.149 nan 8.360 nan 0.000 0.443 162 Y N 0.112 120.431 120.300 0.032 0.000 2.424 162 Y HA 0.322 4.861 4.550 -0.018 0.000 0.323 162 Y C -2.745 173.209 175.900 0.090 0.000 1.174 162 Y CA -1.568 56.569 58.100 0.061 0.000 1.060 162 Y CB 2.126 40.624 38.460 0.063 0.000 1.314 162 Y HN 0.430 nan 8.280 nan 0.000 0.439 163 P HA 0.232 nan 4.420 nan 0.000 0.262 163 P C 0.633 177.977 177.300 0.072 0.000 1.199 163 P CA 1.984 65.008 63.100 -0.126 0.000 0.763 163 P CB 0.489 32.054 31.700 -0.225 0.000 0.790 164 G N 1.744 110.606 108.800 0.103 0.000 2.195 164 G HA2 -0.194 3.756 3.960 -0.018 0.000 0.246 164 G HA3 -0.194 3.756 3.960 -0.018 0.000 0.246 164 G C -0.104 174.913 174.900 0.195 0.000 0.984 164 G CA -0.083 45.104 45.100 0.144 0.000 0.633 164 G HN 0.536 nan 8.290 nan 0.000 0.525 165 V N 2.066 122.121 119.914 0.235 0.000 2.357 165 V HA 0.625 4.734 4.120 -0.018 0.000 0.284 165 V C 0.583 176.769 176.094 0.154 0.000 1.018 165 V CA -1.078 61.347 62.300 0.209 0.000 0.841 165 V CB 1.522 33.547 31.823 0.338 0.000 0.991 165 V HN 0.253 nan 8.190 nan 0.000 0.437 166 L N 3.944 125.242 121.223 0.125 0.000 2.490 166 L HA 0.166 4.495 4.340 -0.018 0.000 0.274 166 L C 1.416 178.398 176.870 0.187 0.000 1.201 166 L CA 0.948 55.887 54.840 0.166 0.000 0.869 166 L CB 1.201 43.395 42.059 0.225 0.000 1.123 166 L HN 0.754 nan 8.230 nan 0.000 0.484 167 S N 0.188 115.953 115.700 0.109 0.000 2.517 167 S HA 0.060 4.519 4.470 -0.018 0.000 0.214 167 S C 0.102 174.720 174.600 0.031 0.000 0.991 167 S CA -0.303 57.941 58.200 0.074 0.000 0.906 167 S CB -0.155 63.074 63.200 0.050 0.000 0.789 167 S HN 0.803 nan 8.310 nan 0.000 0.513 168 D N 1.792 122.205 120.400 0.023 0.000 2.304 168 D HA 0.192 4.821 4.640 -0.018 0.000 0.247 168 D C -0.041 176.204 176.300 -0.091 0.000 1.089 168 D CA -0.373 53.610 54.000 -0.028 0.000 0.910 168 D CB 1.164 41.949 40.800 -0.025 0.000 1.199 168 D HN -0.131 nan 8.370 nan 0.000 0.426 169 V N 1.849 121.688 119.914 -0.126 0.000 2.617 169 V HA -0.072 4.037 4.120 -0.018 0.000 0.304 169 V C 0.681 176.605 176.094 -0.284 0.000 1.040 169 V CA 0.165 62.338 62.300 -0.211 0.000 1.149 169 V CB 0.401 32.124 31.823 -0.167 0.000 0.914 169 V HN 0.477 nan 8.190 nan 0.000 0.487 170 Q N 3.397 122.885 119.800 -0.519 0.000 2.241 170 Q HA 0.664 4.993 4.340 -0.018 0.000 0.262 170 Q C -0.408 175.180 176.000 -0.687 0.000 1.014 170 Q CA -0.551 54.849 55.803 -0.671 0.000 0.885 170 Q CB 2.509 30.598 28.738 -1.082 0.000 1.311 170 Q HN 0.860 nan 8.270 nan 0.000 0.461 171 E N 0.428 120.340 120.200 -0.480 0.000 2.321 171 E HA 0.404 4.743 4.350 -0.018 0.000 0.278 171 E C -1.736 174.780 176.600 -0.140 0.000 0.902 171 E CA -0.187 56.041 56.400 -0.288 0.000 0.758 171 E CB 1.847 31.449 29.700 -0.163 0.000 1.213 171 E HN 0.559 nan 8.360 nan 0.000 0.426 172 E N 3.647 123.834 120.200 -0.022 0.000 2.343 172 E HA 0.190 4.529 4.350 -0.018 0.000 0.286 172 E C -1.095 175.536 176.600 0.052 0.000 0.915 172 E CA -0.393 56.033 56.400 0.044 0.000 0.784 172 E CB 0.934 30.713 29.700 0.132 0.000 1.251 172 E HN 0.614 nan 8.360 nan 0.000 0.407 173 K N 2.342 122.761 120.400 0.031 0.000 3.160 173 K HA -0.248 4.062 4.320 -0.018 0.000 0.280 173 K C 0.569 177.197 176.600 0.047 0.000 1.154 173 K CA 0.791 57.100 56.287 0.037 0.000 0.822 173 K CB -1.550 30.977 32.500 0.046 0.000 1.239 173 K HN 1.031 nan 8.250 nan 0.000 0.489 174 G N 0.056 108.873 108.800 0.028 0.000 2.153 174 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.252 174 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.252 174 G C 0.120 175.039 174.900 0.031 0.000 0.994 174 G CA 0.588 45.699 45.100 0.018 0.000 0.698 174 G HN 0.399 nan 8.290 nan 0.000 0.521 175 I N 0.176 120.778 120.570 0.054 0.000 2.377 175 I HA 0.392 4.551 4.170 -0.018 0.000 0.293 175 I C 0.481 176.615 176.117 0.028 0.000 0.987 175 I CA -0.741 60.607 61.300 0.079 0.000 1.185 175 I CB 1.600 39.696 38.000 0.161 0.000 1.341 175 I HN -0.084 nan 8.210 nan 0.000 0.455 176 K N 5.958 126.348 120.400 -0.017 0.000 2.143 176 K HA 0.536 4.845 4.320 -0.018 0.000 0.272 176 K C -1.332 175.232 176.600 -0.061 0.000 1.001 176 K CA -0.482 55.741 56.287 -0.107 0.000 0.915 176 K CB 1.431 33.862 32.500 -0.115 0.000 1.047 176 K HN 0.495 nan 8.250 nan 0.000 0.458 177 Y N -0.661 119.496 120.300 -0.238 0.000 2.625 177 Y HA 0.529 5.068 4.550 -0.018 0.000 0.338 177 Y C -1.357 174.293 175.900 -0.417 0.000 1.123 177 Y CA -1.435 56.462 58.100 -0.338 0.000 1.046 177 Y CB 1.228 39.429 38.460 -0.433 0.000 1.299 177 Y HN 0.454 nan 8.280 nan 0.000 0.464 178 K N 1.267 121.507 120.400 -0.266 0.000 2.502 178 K HA 0.623 4.932 4.320 -0.018 0.000 0.257 178 K C -2.238 174.121 176.600 -0.402 0.000 0.938 178 K CA -0.674 55.399 56.287 -0.357 0.000 0.819 178 K CB 2.147 34.540 32.500 -0.178 0.000 1.333 178 K HN 0.637 nan 8.250 nan 0.000 0.434 179 F N 1.511 121.449 119.950 -0.020 0.000 2.410 179 F HA 0.362 4.878 4.527 -0.019 0.000 0.349 179 F C 0.172 175.958 175.800 -0.023 0.000 1.117 179 F CA -0.454 57.518 58.000 -0.047 0.000 1.104 179 F CB 1.642 40.547 39.000 -0.159 0.000 1.122 179 F HN 0.434 nan 8.300 nan 0.000 0.483 180 E N 1.596 121.895 120.200 0.164 0.000 2.312 180 E HA 0.599 4.938 4.350 -0.018 0.000 0.267 180 E C -1.469 175.076 176.600 -0.091 0.000 0.894 180 E CA -1.208 55.189 56.400 -0.006 0.000 0.773 180 E CB 3.320 32.993 29.700 -0.046 0.000 1.241 180 E HN 0.376 nan 8.360 nan 0.000 0.432 181 V N 3.026 122.751 119.914 -0.315 0.000 2.531 181 V HA 0.468 4.578 4.120 -0.018 0.000 0.301 181 V C -1.890 173.891 176.094 -0.522 0.000 1.034 181 V CA -0.383 61.605 62.300 -0.519 0.000 0.865 181 V CB 0.615 31.867 31.823 -0.953 0.000 0.995 181 V HN 0.576 nan 8.190 nan 0.000 0.424 182 Y N 4.384 124.546 120.300 -0.229 0.000 2.429 182 Y HA 0.691 5.229 4.550 -0.020 0.000 0.342 182 Y C 0.187 176.078 175.900 -0.016 0.000 1.004 182 Y CA -0.489 57.575 58.100 -0.059 0.000 1.075 182 Y CB 1.920 40.372 38.460 -0.014 0.000 1.214 182 Y HN 0.746 nan 8.280 nan 0.000 0.455 183 E N 3.166 123.481 120.200 0.191 0.000 2.293 183 E HA 0.497 4.836 4.350 -0.018 0.000 0.270 183 E C -1.790 174.844 176.600 0.057 0.000 0.879 183 E CA -1.029 55.424 56.400 0.088 0.000 0.756 183 E CB 2.182 31.894 29.700 0.020 0.000 1.208 183 E HN 0.666 nan 8.360 nan 0.000 0.428 184 K N 3.033 123.348 120.400 -0.141 0.000 2.435 184 K HA 0.412 4.721 4.320 -0.018 0.000 0.251 184 K C -1.590 174.867 176.600 -0.239 0.000 0.954 184 K CA -0.731 55.370 56.287 -0.310 0.000 0.820 184 K CB 1.842 33.917 32.500 -0.709 0.000 1.292 184 K HN 0.558 nan 8.250 nan 0.000 0.436 185 N N 2.707 121.343 118.700 -0.107 0.000 2.701 185 N HA 0.105 4.834 4.740 -0.018 0.000 0.258 185 N C -2.137 173.366 175.510 -0.012 0.000 1.262 185 N CA -0.435 52.635 53.050 0.034 0.000 0.780 185 N CB 0.735 39.352 38.487 0.217 0.000 1.380 185 N HN 0.805 nan 8.380 nan 0.000 0.548 186 D N 0.000 120.379 120.400 -0.035 0.000 6.856 186 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 186 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 186 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683