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 1vj3_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQQKSLTLIV ALTTSYGIGR SNSLPWKLKK EISYFKRVTS FVPTFDSFES DATA SEQUENCE MNVVLMGRKT WESIPLQFRP LKGRINVVIT RNESLDLGNG IHSAKSLDHA DATA SEQUENCE LELLYRTYGS ESSVQINRIF VIGGAQLYKA AMDHPKLDRI MATIIYKDIH DATA SEQUENCE CDVFFPLKFR DKEWSSVWKK EKHSDLESWV GTKVPHGKIN EDGFDYEFEM DATA SEQUENCE WTRDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.709 175.510 0.331 0.000 1.280 2 N CA 0.000 53.149 53.050 0.165 0.000 0.885 2 N CB 0.000 38.534 38.487 0.079 0.000 1.341 3 Q N 1.251 121.260 119.800 0.349 0.000 2.408 3 Q HA -0.153 4.176 4.340 -0.019 0.000 0.357 3 Q C 0.304 176.439 176.000 0.224 0.000 1.236 3 Q CA 1.185 57.244 55.803 0.428 0.000 1.053 3 Q CB 0.201 29.113 28.738 0.291 0.000 1.238 3 Q HN 0.813 nan 8.270 nan 0.000 0.428 4 Q N -0.036 119.872 119.800 0.179 0.000 2.486 4 Q HA 0.286 4.615 4.340 -0.019 0.000 0.204 4 Q C -0.565 175.466 176.000 0.052 0.000 0.736 4 Q CA 0.207 56.015 55.803 0.009 0.000 0.933 4 Q CB 0.729 29.325 28.738 -0.238 0.000 1.308 4 Q HN 0.543 nan 8.270 nan 0.000 0.469 5 K N 0.712 121.180 120.400 0.113 0.000 2.095 5 K HA 0.580 4.889 4.320 -0.019 0.000 0.252 5 K C -0.775 175.884 176.600 0.098 0.000 0.977 5 K CA -0.581 55.767 56.287 0.102 0.000 0.900 5 K CB 1.794 34.371 32.500 0.127 0.000 1.060 5 K HN 0.046 nan 8.250 nan 0.000 0.449 6 S N 1.237 116.979 115.700 0.069 0.000 2.601 6 S HA 0.321 4.780 4.470 -0.019 0.000 0.271 6 S C -0.154 174.456 174.600 0.018 0.000 1.305 6 S CA -0.675 57.559 58.200 0.056 0.000 1.022 6 S CB 0.350 63.584 63.200 0.057 0.000 0.940 6 S HN 0.282 nan 8.310 nan 0.000 0.525 7 L N 2.208 123.433 121.223 0.004 0.000 2.343 7 L HA 0.531 4.860 4.340 -0.019 0.000 0.275 7 L C -0.016 176.836 176.870 -0.030 0.000 1.056 7 L CA -0.569 54.246 54.840 -0.041 0.000 0.804 7 L CB 1.451 43.475 42.059 -0.058 0.000 1.203 7 L HN 0.497 nan 8.230 nan 0.000 0.440 8 T N 2.875 117.375 114.554 -0.090 0.000 2.841 8 T HA 0.462 4.800 4.350 -0.019 0.000 0.285 8 T C -0.552 174.193 174.700 0.075 0.000 0.991 8 T CA -0.423 61.639 62.100 -0.063 0.000 0.966 8 T CB 1.985 70.759 68.868 -0.157 0.000 0.962 8 T HN 0.356 nan 8.240 nan 0.000 0.438 9 L N 4.170 125.463 121.223 0.116 0.000 2.307 9 L HA 0.750 5.079 4.340 -0.019 0.000 0.282 9 L C -0.906 176.086 176.870 0.204 0.000 1.051 9 L CA -0.876 54.076 54.840 0.187 0.000 0.804 9 L CB 0.886 42.996 42.059 0.085 0.000 1.197 9 L HN 0.689 nan 8.230 nan 0.000 0.431 10 I N 5.442 126.200 120.570 0.314 0.000 2.466 10 I HA 0.611 4.769 4.170 -0.019 0.000 0.289 10 I C -1.623 174.666 176.117 0.287 0.000 1.026 10 I CA -0.462 61.005 61.300 0.278 0.000 1.078 10 I CB 1.894 40.063 38.000 0.281 0.000 1.249 10 I HN 0.466 nan 8.210 nan 0.000 0.429 11 V N 6.462 126.456 119.914 0.133 0.000 3.147 11 V HA 0.900 5.008 4.120 -0.019 0.000 0.306 11 V C -1.316 174.829 176.094 0.084 0.000 1.209 11 V CA -0.259 62.091 62.300 0.084 0.000 1.023 11 V CB 2.252 33.881 31.823 -0.323 0.000 1.059 11 V HN 0.839 nan 8.190 nan 0.000 0.435 12 A N 5.682 128.576 122.820 0.124 0.000 2.340 12 A HA 0.856 5.164 4.320 -0.019 0.000 0.297 12 A C -1.516 176.107 177.584 0.065 0.000 1.195 12 A CA -0.407 51.661 52.037 0.051 0.000 0.769 12 A CB 0.877 19.928 19.000 0.085 0.000 1.163 12 A HN 1.228 nan 8.150 nan 0.000 0.472 13 L N 0.267 121.423 121.223 -0.111 0.000 2.359 13 L HA 0.894 5.223 4.340 -0.019 0.000 0.256 13 L C 0.381 177.120 176.870 -0.219 0.000 1.026 13 L CA -0.796 54.010 54.840 -0.057 0.000 0.828 13 L CB 0.356 42.369 42.059 -0.076 0.000 1.406 13 L HN 0.646 nan 8.230 nan 0.000 0.413 14 T N -3.336 111.150 114.554 -0.114 0.000 2.770 14 T HA 0.352 4.691 4.350 -0.019 0.000 0.281 14 T C 1.169 175.710 174.700 -0.264 0.000 0.981 14 T CA 0.402 62.403 62.100 -0.165 0.000 0.955 14 T CB 0.431 69.303 68.868 0.006 0.000 1.060 14 T HN 0.913 nan 8.240 nan 0.000 0.531 15 T N -1.502 112.914 114.554 -0.231 0.000 3.051 15 T HA 0.000 4.339 4.350 -0.019 0.000 0.269 15 T C 1.607 176.170 174.700 -0.228 0.000 1.127 15 T CA 0.699 62.635 62.100 -0.273 0.000 1.107 15 T CB -0.450 68.352 68.868 -0.110 0.000 0.898 15 T HN 0.473 nan 8.240 nan 0.000 0.517 16 S N 0.367 116.030 115.700 -0.061 0.000 2.572 16 S HA 0.308 4.767 4.470 -0.019 0.000 0.228 16 S C -0.329 174.477 174.600 0.342 0.000 0.963 16 S CA -0.734 57.555 58.200 0.148 0.000 0.939 16 S CB -0.526 62.808 63.200 0.224 0.000 0.804 16 S HN 0.592 nan 8.310 nan 0.000 0.480 17 Y N -0.781 119.585 120.300 0.110 0.000 4.729 17 Y HA -0.225 4.314 4.550 -0.018 0.000 0.239 17 Y C 0.992 177.052 175.900 0.266 0.000 1.043 17 Y CA 0.299 58.500 58.100 0.168 0.000 2.045 17 Y CB -2.079 36.517 38.460 0.226 0.000 1.599 17 Y HN 0.341 nan 8.280 nan 0.000 0.655 18 G N 0.993 109.933 108.800 0.234 0.000 2.432 18 G HA2 0.467 4.416 3.960 -0.019 0.000 0.257 18 G HA3 0.467 4.416 3.960 -0.019 0.000 0.257 18 G C 0.966 175.895 174.900 0.048 0.000 1.238 18 G CA 0.047 45.080 45.100 -0.111 0.000 0.838 18 G HN 0.698 nan 8.290 nan 0.000 0.547 19 I N -0.377 120.157 120.570 -0.060 0.000 4.592 19 I HA 0.561 4.720 4.170 -0.019 0.000 0.329 19 I C 0.642 176.685 176.117 -0.122 0.000 1.309 19 I CA -0.101 61.259 61.300 0.101 0.000 1.243 19 I CB 0.899 39.053 38.000 0.256 0.000 1.241 19 I HN 0.639 nan 8.210 nan 0.000 0.434 20 G N 1.301 109.958 108.800 -0.239 0.000 2.559 20 G HA2 0.673 4.622 3.960 -0.019 0.000 0.291 20 G HA3 0.673 4.622 3.960 -0.019 0.000 0.291 20 G C -1.918 172.805 174.900 -0.295 0.000 1.424 20 G CA -0.912 44.001 45.100 -0.311 0.000 0.786 20 G HN 0.301 nan 8.290 nan 0.000 0.485 21 R N -0.711 119.633 120.500 -0.259 0.000 2.566 21 R HA 0.507 4.836 4.340 -0.019 0.000 0.271 21 R C -0.048 176.170 176.300 -0.137 0.000 1.071 21 R CA 0.246 56.233 56.100 -0.189 0.000 0.915 21 R CB 1.176 31.380 30.300 -0.160 0.000 1.228 21 R HN 1.256 nan 8.270 nan 0.000 0.449 22 S N 2.805 118.453 115.700 -0.087 0.000 3.614 22 S HA -0.223 4.235 4.470 -0.019 0.000 0.360 22 S C 0.184 174.738 174.600 -0.077 0.000 1.023 22 S CA 1.252 59.415 58.200 -0.062 0.000 1.114 22 S CB -1.543 61.631 63.200 -0.044 0.000 0.907 22 S HN 1.037 nan 8.310 nan 0.000 0.470 23 N N -0.683 117.965 118.700 -0.087 0.000 2.747 23 N HA -0.187 4.542 4.740 -0.019 0.000 0.249 23 N C -0.586 174.851 175.510 -0.121 0.000 1.107 23 N CA 1.307 54.304 53.050 -0.088 0.000 0.707 23 N CB -1.226 37.223 38.487 -0.062 0.000 1.054 23 N HN 0.762 nan 8.380 nan 0.000 0.555 24 S N -1.126 114.475 115.700 -0.165 0.000 2.607 24 S HA 0.697 5.156 4.470 -0.019 0.000 0.273 24 S C -1.275 173.120 174.600 -0.341 0.000 1.148 24 S CA -0.834 57.232 58.200 -0.222 0.000 0.833 24 S CB 0.809 63.888 63.200 -0.202 0.000 1.130 24 S HN 0.374 nan 8.310 nan 0.000 0.470 25 L N 1.583 122.533 121.223 -0.454 0.000 2.281 25 L HA 0.548 4.877 4.340 -0.019 0.000 0.285 25 L C -2.065 174.186 176.870 -1.032 0.000 1.074 25 L CA -1.682 52.658 54.840 -0.834 0.000 0.817 25 L CB -0.921 40.752 42.059 -0.644 0.000 1.168 25 L HN 0.296 nan 8.230 nan 0.000 0.434 26 P HA 0.060 nan 4.420 nan 0.000 0.269 26 P C -1.138 176.012 177.300 -0.250 0.000 1.461 26 P CA 0.317 63.086 63.100 -0.552 0.000 0.809 26 P CB -0.656 30.882 31.700 -0.271 0.000 1.503 27 W N -2.139 119.108 121.300 -0.089 0.000 3.075 27 W HA 0.555 5.205 4.660 -0.017 0.000 0.334 27 W C -0.975 175.402 176.519 -0.237 0.000 1.243 27 W CA -1.539 55.684 57.345 -0.204 0.000 1.170 27 W CB 0.646 29.750 29.460 -0.594 0.000 1.452 27 W HN -0.454 nan 8.180 nan 0.000 0.572 28 K N 2.095 122.532 120.400 0.061 0.000 2.432 28 K HA 0.374 4.683 4.320 -0.019 0.000 0.226 28 K C -1.316 175.264 176.600 -0.033 0.000 1.057 28 K CA -0.617 55.680 56.287 0.017 0.000 1.034 28 K CB 0.213 32.745 32.500 0.053 0.000 1.561 28 K HN 0.330 nan 8.250 nan 0.000 0.492 29 L N 3.197 124.393 121.223 -0.045 0.000 2.408 29 L HA 0.212 4.541 4.340 -0.019 0.000 0.257 29 L C 1.193 178.034 176.870 -0.048 0.000 1.053 29 L CA -0.092 54.687 54.840 -0.102 0.000 0.922 29 L CB 1.125 42.986 42.059 -0.330 0.000 1.261 29 L HN 0.354 nan 8.230 nan 0.000 0.458 30 K N 1.694 122.092 120.400 -0.004 0.000 2.103 30 K HA -0.136 4.172 4.320 -0.019 0.000 0.207 30 K C 1.256 177.888 176.600 0.052 0.000 1.048 30 K CA 1.458 57.751 56.287 0.009 0.000 0.930 30 K CB 0.420 32.933 32.500 0.021 0.000 0.716 30 K HN 0.407 nan 8.250 nan 0.000 0.444 31 K N -0.071 120.393 120.400 0.106 0.000 2.314 31 K HA -0.057 4.252 4.320 -0.019 0.000 0.198 31 K C 1.920 178.657 176.600 0.228 0.000 1.045 31 K CA 0.438 56.835 56.287 0.183 0.000 0.988 31 K CB 0.249 32.888 32.500 0.233 0.000 0.783 31 K HN 0.167 nan 8.250 nan 0.000 0.484 32 E N 1.462 121.725 120.200 0.105 0.000 2.086 32 E HA -0.058 4.281 4.350 -0.019 0.000 0.190 32 E C 1.893 178.573 176.600 0.133 0.000 0.975 32 E CA 0.480 56.917 56.400 0.063 0.000 0.813 32 E CB 0.142 29.580 29.700 -0.436 0.000 0.768 32 E HN 0.033 nan 8.360 nan 0.000 0.457 33 I N 1.578 122.174 120.570 0.044 0.000 2.361 33 I HA -0.198 3.960 4.170 -0.019 0.000 0.251 33 I C 2.081 178.255 176.117 0.094 0.000 1.133 33 I CA 1.006 62.320 61.300 0.022 0.000 1.413 33 I CB -0.995 36.945 38.000 -0.100 0.000 1.073 33 I HN -0.003 nan 8.210 nan 0.000 0.424 34 S N -0.245 115.515 115.700 0.101 0.000 2.383 34 S HA -0.213 4.246 4.470 -0.019 0.000 0.227 34 S C 1.963 176.642 174.600 0.132 0.000 1.026 34 S CA 0.822 59.081 58.200 0.099 0.000 0.981 34 S CB -0.562 62.696 63.200 0.097 0.000 0.818 34 S HN 0.491 nan 8.310 nan 0.000 0.472 35 Y N 1.791 122.117 120.300 0.043 0.000 2.181 35 Y HA -0.172 4.342 4.550 -0.061 0.000 0.288 35 Y C 1.999 177.905 175.900 0.010 0.000 1.146 35 Y CA 1.409 59.485 58.100 -0.040 0.000 1.164 35 Y CB -0.590 37.743 38.460 -0.211 0.000 0.982 35 Y HN 0.260 nan 8.280 nan 0.000 0.515 36 F N 1.081 120.984 119.950 -0.078 0.000 2.091 36 F HA -0.273 4.243 4.527 -0.019 0.000 0.299 36 F C 2.441 178.096 175.800 -0.243 0.000 1.103 36 F CA 2.402 60.306 58.000 -0.160 0.000 1.228 36 F CB -0.465 38.505 39.000 -0.050 0.000 0.984 36 F HN -0.056 nan 8.300 nan 0.000 0.477 37 K N 0.568 120.982 120.400 0.022 0.000 2.026 37 K HA -0.251 4.058 4.320 -0.019 0.000 0.208 37 K C 2.478 178.929 176.600 -0.249 0.000 1.048 37 K CA 1.798 58.016 56.287 -0.114 0.000 0.929 37 K CB -0.313 32.185 32.500 -0.005 0.000 0.713 37 K HN 0.423 nan 8.250 nan 0.000 0.439 38 R N 0.499 120.896 120.500 -0.172 0.000 2.070 38 R HA -0.122 4.206 4.340 -0.019 0.000 0.233 38 R C 2.003 178.269 176.300 -0.057 0.000 1.137 38 R CA 1.809 57.906 56.100 -0.006 0.000 0.945 38 R CB -0.923 29.500 30.300 0.205 0.000 0.845 38 R HN -0.034 nan 8.270 nan 0.000 0.430 39 V N 1.982 121.681 119.914 -0.360 0.000 2.219 39 V HA -0.303 3.805 4.120 -0.019 0.000 0.248 39 V C 2.769 178.512 176.094 -0.585 0.000 1.053 39 V CA 2.685 64.733 62.300 -0.421 0.000 1.009 39 V CB -1.207 30.263 31.823 -0.589 0.000 0.636 39 V HN 0.781 nan 8.190 nan 0.000 0.445 40 T N -1.383 112.621 114.554 -0.917 0.000 3.025 40 T HA -0.099 4.240 4.350 -0.019 0.000 0.270 40 T C 1.302 175.691 174.700 -0.519 0.000 1.126 40 T CA 1.528 62.983 62.100 -1.074 0.000 1.105 40 T CB -0.310 67.819 68.868 -1.230 0.000 0.884 40 T HN 0.585 nan 8.240 nan 0.000 0.522 41 S N -0.962 114.503 115.700 -0.391 0.000 2.666 41 S HA 0.397 4.856 4.470 -0.019 0.000 0.239 41 S C -0.143 174.278 174.600 -0.298 0.000 1.031 41 S CA -0.884 57.126 58.200 -0.316 0.000 1.015 41 S CB -0.272 62.709 63.200 -0.365 0.000 0.981 41 S HN 0.463 nan 8.310 nan 0.000 0.547 42 F N 3.404 123.252 119.950 -0.170 0.000 2.424 42 F HA 0.491 5.049 4.527 0.051 0.000 0.356 42 F C 0.204 175.935 175.800 -0.114 0.000 1.110 42 F CA -0.751 57.167 58.000 -0.136 0.000 1.161 42 F CB 1.258 40.163 39.000 -0.158 0.000 1.115 42 F HN 0.021 nan 8.300 nan 0.000 0.507 43 V N 2.831 122.863 119.914 0.196 0.000 2.735 43 V HA 0.629 4.738 4.120 -0.019 0.000 0.310 43 V C -2.704 173.456 176.094 0.110 0.000 1.061 43 V CA -2.934 59.419 62.300 0.088 0.000 0.913 43 V CB 1.448 33.302 31.823 0.052 0.000 1.005 43 V HN 0.423 nan 8.190 nan 0.000 0.428 44 P HA 0.261 nan 4.420 nan 0.000 0.269 44 P C 1.029 178.415 177.300 0.143 0.000 1.215 44 P CA 0.053 63.198 63.100 0.074 0.000 0.780 44 P CB 0.588 32.320 31.700 0.054 0.000 0.898 45 T N 0.809 115.462 114.554 0.165 0.000 2.607 45 T HA -0.196 4.143 4.350 -0.019 0.000 0.267 45 T C 1.324 176.238 174.700 0.358 0.000 1.049 45 T CA 1.482 63.726 62.100 0.240 0.000 1.162 45 T CB -0.808 68.169 68.868 0.181 0.000 0.863 45 T HN 0.331 nan 8.240 nan 0.000 0.424 46 F N 1.866 121.872 119.950 0.093 0.000 2.134 46 F HA -0.091 4.422 4.527 -0.023 0.000 0.299 46 F C 2.067 177.910 175.800 0.072 0.000 1.097 46 F CA 1.298 59.293 58.000 -0.007 0.000 1.264 46 F CB -0.153 38.808 39.000 -0.065 0.000 1.001 46 F HN 0.139 nan 8.300 nan 0.000 0.479 47 D N -1.148 119.367 120.400 0.192 0.000 2.333 47 D HA -0.048 4.580 4.640 -0.019 0.000 0.208 47 D C 2.321 178.695 176.300 0.124 0.000 0.984 47 D CA 1.123 55.191 54.000 0.115 0.000 0.873 47 D CB -0.232 40.628 40.800 0.100 0.000 0.935 47 D HN 0.340 nan 8.370 nan 0.000 0.521 48 S N -0.428 115.366 115.700 0.157 0.000 2.547 48 S HA -0.082 4.377 4.470 -0.019 0.000 0.235 48 S C 1.808 176.425 174.600 0.030 0.000 0.980 48 S CA 0.074 58.325 58.200 0.086 0.000 0.941 48 S CB -0.524 62.724 63.200 0.079 0.000 0.763 48 S HN 0.051 nan 8.310 nan 0.000 0.532 49 F N 2.453 122.363 119.950 -0.067 0.000 2.084 49 F HA 0.016 4.529 4.527 -0.022 0.000 0.296 49 F C 2.758 178.510 175.800 -0.081 0.000 1.111 49 F CA 1.866 59.807 58.000 -0.098 0.000 1.224 49 F CB -0.079 38.806 39.000 -0.191 0.000 0.991 49 F HN 0.444 nan 8.300 nan 0.000 0.471 50 E N -1.123 119.140 120.200 0.105 0.000 2.228 50 E HA 0.063 4.402 4.350 -0.019 0.000 0.197 50 E C 0.466 177.076 176.600 0.017 0.000 0.909 50 E CA 0.232 56.659 56.400 0.044 0.000 0.911 50 E CB -0.064 29.657 29.700 0.035 0.000 0.887 50 E HN 0.083 nan 8.360 nan 0.000 0.481 51 S N 1.300 117.011 115.700 0.019 0.000 2.549 51 S HA 0.219 4.678 4.470 -0.019 0.000 0.286 51 S C -0.138 174.451 174.600 -0.018 0.000 1.314 51 S CA 0.067 58.269 58.200 0.004 0.000 1.062 51 S CB 0.645 63.858 63.200 0.021 0.000 0.865 51 S HN 0.374 nan 8.310 nan 0.000 0.498 52 M N 3.677 123.251 119.600 -0.044 0.000 2.457 52 M HA 0.400 4.869 4.480 -0.019 0.000 0.300 52 M C -1.039 175.232 176.300 -0.048 0.000 1.141 52 M CA -0.693 54.571 55.300 -0.061 0.000 0.901 52 M CB 1.303 33.844 32.600 -0.098 0.000 1.687 52 M HN 0.495 nan 8.290 nan 0.000 0.449 53 N N 1.689 120.381 118.700 -0.014 0.000 2.434 53 N HA 0.512 5.241 4.740 -0.019 0.000 0.266 53 N C -1.324 174.205 175.510 0.033 0.000 1.223 53 N CA -0.387 52.695 53.050 0.053 0.000 0.972 53 N CB 1.511 40.112 38.487 0.190 0.000 1.207 53 N HN 0.410 nan 8.380 nan 0.000 0.525 54 V N 0.772 120.744 119.914 0.096 0.000 2.555 54 V HA 0.380 4.489 4.120 -0.019 0.000 0.302 54 V C -0.068 176.128 176.094 0.170 0.000 1.038 54 V CA -0.882 61.472 62.300 0.089 0.000 0.887 54 V CB 1.726 33.576 31.823 0.046 0.000 0.991 54 V HN 0.474 nan 8.190 nan 0.000 0.434 55 V N 3.329 123.327 119.914 0.139 0.000 2.378 55 V HA 0.688 4.797 4.120 -0.019 0.000 0.288 55 V C -0.753 175.426 176.094 0.142 0.000 1.016 55 V CA -0.735 61.666 62.300 0.167 0.000 0.840 55 V CB 1.191 33.102 31.823 0.147 0.000 0.994 55 V HN 0.573 nan 8.190 nan 0.000 0.431 56 L N 6.945 128.249 121.223 0.135 0.000 2.289 56 L HA 0.821 5.150 4.340 -0.019 0.000 0.285 56 L C 0.093 177.013 176.870 0.084 0.000 1.049 56 L CA -0.047 54.843 54.840 0.083 0.000 0.804 56 L CB 1.516 43.602 42.059 0.045 0.000 1.195 56 L HN 0.954 nan 8.230 nan 0.000 0.428 57 M N 1.092 120.729 119.600 0.062 0.000 2.569 57 M HA 0.784 5.253 4.480 -0.019 0.000 0.279 57 M C -0.276 176.034 176.300 0.015 0.000 1.253 57 M CA -0.729 54.599 55.300 0.047 0.000 0.867 57 M CB 1.880 34.553 32.600 0.121 0.000 1.727 57 M HN 0.494 nan 8.290 nan 0.000 0.467 58 G N 1.149 109.940 108.800 -0.014 0.000 2.503 58 G HA2 0.399 4.348 3.960 -0.019 0.000 0.257 58 G HA3 0.399 4.348 3.960 -0.019 0.000 0.257 58 G C 0.453 175.378 174.900 0.042 0.000 1.214 58 G CA -0.447 44.643 45.100 -0.016 0.000 0.839 58 G HN 1.042 nan 8.290 nan 0.000 0.559 59 R N 0.765 121.286 120.500 0.034 0.000 2.120 59 R HA -0.050 4.279 4.340 -0.019 0.000 0.234 59 R C 1.818 178.206 176.300 0.146 0.000 1.123 59 R CA 1.660 57.826 56.100 0.110 0.000 0.975 59 R CB -0.375 29.954 30.300 0.050 0.000 0.866 59 R HN 0.525 nan 8.270 nan 0.000 0.446 60 K N 0.064 120.503 120.400 0.066 0.000 2.211 60 K HA -0.047 4.262 4.320 -0.019 0.000 0.204 60 K C 1.725 178.347 176.600 0.036 0.000 1.047 60 K CA 1.773 58.087 56.287 0.045 0.000 0.935 60 K CB -0.139 32.366 32.500 0.008 0.000 0.728 60 K HN 0.253 nan 8.250 nan 0.000 0.452 61 T N 0.546 115.126 114.554 0.043 0.000 2.904 61 T HA -0.141 4.198 4.350 -0.019 0.000 0.267 61 T C 1.121 175.869 174.700 0.080 0.000 1.059 61 T CA 0.625 62.737 62.100 0.020 0.000 1.137 61 T CB -0.135 68.733 68.868 -0.001 0.000 0.879 61 T HN 0.461 nan 8.240 nan 0.000 0.467 62 W N 2.320 123.598 121.300 -0.038 0.000 2.353 62 W HA -0.172 4.476 4.660 -0.020 0.000 0.319 62 W C 1.765 178.270 176.519 -0.024 0.000 1.207 62 W CA 1.396 58.727 57.345 -0.022 0.000 1.291 62 W CB -0.408 29.043 29.460 -0.015 0.000 1.159 62 W HN 0.334 nan 8.180 nan 0.000 0.478 63 E N 0.525 120.707 120.200 -0.029 0.000 2.065 63 E HA -0.326 4.013 4.350 -0.019 0.000 0.201 63 E C 2.334 178.841 176.600 -0.155 0.000 1.016 63 E CA 2.950 59.288 56.400 -0.104 0.000 0.818 63 E CB -0.693 29.009 29.700 0.004 0.000 0.749 63 E HN 0.253 nan 8.360 nan 0.000 0.453 64 S N 0.581 116.217 115.700 -0.106 0.000 2.440 64 S HA -0.142 4.317 4.470 -0.019 0.000 0.238 64 S C 0.967 175.483 174.600 -0.141 0.000 1.010 64 S CA 0.393 58.526 58.200 -0.112 0.000 0.972 64 S CB -0.583 62.556 63.200 -0.101 0.000 0.774 64 S HN 0.122 nan 8.310 nan 0.000 0.501 65 I N 2.800 123.262 120.570 -0.180 0.000 2.575 65 I HA 0.251 4.410 4.170 -0.019 0.000 0.285 65 I C -2.329 173.695 176.117 -0.155 0.000 1.085 65 I CA -2.397 58.797 61.300 -0.178 0.000 1.403 65 I CB 0.322 38.188 38.000 -0.223 0.000 1.409 65 I HN 0.092 nan 8.210 nan 0.000 0.557 66 P HA 0.059 nan 4.420 nan 0.000 0.271 66 P C 0.721 177.972 177.300 -0.082 0.000 1.233 66 P CA -0.207 62.900 63.100 0.010 0.000 0.764 66 P CB 0.785 32.627 31.700 0.237 0.000 0.825 67 L N 3.668 124.799 121.223 -0.154 0.000 2.085 67 L HA -0.338 3.991 4.340 -0.019 0.000 0.218 67 L C 2.522 179.247 176.870 -0.242 0.000 1.080 67 L CA 2.286 57.007 54.840 -0.199 0.000 0.776 67 L CB -0.565 41.400 42.059 -0.157 0.000 0.891 67 L HN 0.425 nan 8.230 nan 0.000 0.437 68 Q N -0.887 118.721 119.800 -0.321 0.000 2.112 68 Q HA -0.264 4.065 4.340 -0.019 0.000 0.206 68 Q C 1.754 177.289 176.000 -0.774 0.000 0.987 68 Q CA 2.526 57.970 55.803 -0.599 0.000 0.858 68 Q CB -0.371 27.865 28.738 -0.836 0.000 0.905 68 Q HN 0.633 nan 8.270 nan 0.000 0.420 69 F N 0.699 120.585 119.950 -0.106 0.000 2.797 69 F HA 0.181 4.699 4.527 -0.016 0.000 0.302 69 F C 0.818 176.563 175.800 -0.092 0.000 1.130 69 F CA -0.239 57.707 58.000 -0.090 0.000 1.387 69 F CB 0.239 39.186 39.000 -0.088 0.000 1.107 69 F HN 0.067 nan 8.300 nan 0.000 0.577 70 R N 0.271 120.741 120.500 -0.051 0.000 2.828 70 R HA 0.618 4.947 4.340 -0.019 0.000 0.264 70 R C -2.885 173.389 176.300 -0.042 0.000 1.022 70 R CA -1.911 54.144 56.100 -0.075 0.000 1.021 70 R CB -0.173 29.933 30.300 -0.324 0.000 1.163 70 R HN -0.197 nan 8.270 nan 0.000 0.494 71 P HA 0.045 nan 4.420 nan 0.000 0.269 71 P C -0.533 176.839 177.300 0.121 0.000 1.209 71 P CA -0.224 62.981 63.100 0.176 0.000 0.776 71 P CB 0.426 32.246 31.700 0.199 0.000 0.876 72 L N 2.263 123.579 121.223 0.155 0.000 2.540 72 L HA 0.002 4.331 4.340 -0.019 0.000 0.276 72 L C 0.986 177.907 176.870 0.086 0.000 1.212 72 L CA 0.284 55.203 54.840 0.132 0.000 0.893 72 L CB -0.272 41.893 42.059 0.177 0.000 1.138 72 L HN 0.305 nan 8.230 nan 0.000 0.491 73 K N 2.319 122.755 120.400 0.060 0.000 2.298 73 K HA 0.307 4.616 4.320 -0.019 0.000 0.280 73 K C 0.988 177.573 176.600 -0.025 0.000 1.032 73 K CA 0.393 56.691 56.287 0.018 0.000 0.958 73 K CB 0.835 33.341 32.500 0.011 0.000 0.978 73 K HN 0.863 nan 8.250 nan 0.000 0.472 74 G N 2.200 110.979 108.800 -0.035 0.000 2.143 74 G HA2 -0.295 3.654 3.960 -0.019 0.000 0.248 74 G HA3 -0.295 3.654 3.960 -0.019 0.000 0.248 74 G C -0.169 174.691 174.900 -0.067 0.000 0.991 74 G CA 0.039 45.097 45.100 -0.069 0.000 0.689 74 G HN 0.573 nan 8.290 nan 0.000 0.522 75 R N -1.216 119.265 120.500 -0.031 0.000 2.771 75 R HA 0.650 4.979 4.340 -0.019 0.000 0.274 75 R C -0.191 176.118 176.300 0.014 0.000 0.987 75 R CA -1.016 55.074 56.100 -0.016 0.000 0.908 75 R CB 1.461 31.754 30.300 -0.011 0.000 1.213 75 R HN 0.152 nan 8.270 nan 0.000 0.468 76 I N 2.069 122.644 120.570 0.008 0.000 2.352 76 I HA 0.139 4.297 4.170 -0.019 0.000 0.290 76 I C -0.060 176.116 176.117 0.099 0.000 1.036 76 I CA 0.075 61.404 61.300 0.048 0.000 1.336 76 I CB 0.636 38.624 38.000 -0.021 0.000 1.407 76 I HN 0.332 nan 8.210 nan 0.000 0.497 77 N N 5.939 124.707 118.700 0.115 0.000 2.438 77 N HA 0.515 5.244 4.740 -0.019 0.000 0.282 77 N C -1.168 174.402 175.510 0.101 0.000 1.037 77 N CA -0.477 52.647 53.050 0.123 0.000 0.942 77 N CB 2.460 41.050 38.487 0.172 0.000 1.136 77 N HN 0.194 nan 8.380 nan 0.000 0.481 78 V N 2.302 122.264 119.914 0.081 0.000 2.638 78 V HA 0.336 4.445 4.120 -0.019 0.000 0.306 78 V C -0.247 175.821 176.094 -0.042 0.000 1.052 78 V CA -0.818 61.509 62.300 0.045 0.000 0.885 78 V CB 2.111 33.984 31.823 0.083 0.000 0.999 78 V HN 0.302 nan 8.190 nan 0.000 0.424 79 V N 5.301 125.130 119.914 -0.143 0.000 2.357 79 V HA 0.454 4.563 4.120 -0.019 0.000 0.284 79 V C -0.192 175.833 176.094 -0.114 0.000 1.018 79 V CA -0.603 61.589 62.300 -0.180 0.000 0.841 79 V CB 1.585 33.139 31.823 -0.448 0.000 0.991 79 V HN 0.611 nan 8.190 nan 0.000 0.437 80 I N 4.165 124.697 120.570 -0.063 0.000 2.347 80 I HA 0.354 4.513 4.170 -0.019 0.000 0.294 80 I C 0.505 176.593 176.117 -0.048 0.000 1.090 80 I CA 0.632 61.906 61.300 -0.043 0.000 1.314 80 I CB 0.454 38.441 38.000 -0.022 0.000 1.423 80 I HN 0.694 nan 8.210 nan 0.000 0.503 81 T N 6.439 120.959 114.554 -0.056 0.000 3.143 81 T HA 0.322 4.661 4.350 -0.019 0.000 0.312 81 T C 1.053 175.721 174.700 -0.052 0.000 0.986 81 T CA -0.562 61.507 62.100 -0.053 0.000 1.024 81 T CB 0.788 69.614 68.868 -0.069 0.000 1.030 81 T HN 0.634 nan 8.240 nan 0.000 0.448 82 R N 2.777 123.253 120.500 -0.040 0.000 2.241 82 R HA -0.007 4.321 4.340 -0.019 0.000 0.224 82 R C 0.627 176.899 176.300 -0.045 0.000 1.101 82 R CA 0.960 57.035 56.100 -0.041 0.000 0.995 82 R CB 0.058 30.342 30.300 -0.026 0.000 0.870 82 R HN 0.452 nan 8.270 nan 0.000 0.463 83 N N 1.343 120.019 118.700 -0.041 0.000 2.735 83 N HA -0.009 4.720 4.740 -0.019 0.000 0.312 83 N C -1.411 174.073 175.510 -0.043 0.000 1.843 83 N CA -0.415 52.614 53.050 -0.036 0.000 0.945 83 N CB 0.379 38.852 38.487 -0.024 0.000 1.299 83 N HN -0.031 nan 8.380 nan 0.000 0.489 84 E N -0.539 119.627 120.200 -0.056 0.000 1.795 84 E HA 0.098 4.437 4.350 -0.019 0.000 0.261 84 E C 0.656 177.225 176.600 -0.052 0.000 1.238 84 E CA -0.261 56.101 56.400 -0.064 0.000 1.001 84 E CB -0.072 29.583 29.700 -0.074 0.000 1.065 84 E HN 0.413 nan 8.360 nan 0.000 0.418 85 S N 2.604 118.278 115.700 -0.043 0.000 2.370 85 S HA 0.200 4.659 4.470 -0.019 0.000 0.214 85 S C 0.376 174.956 174.600 -0.032 0.000 1.033 85 S CA 0.132 58.313 58.200 -0.032 0.000 0.941 85 S CB -0.367 62.820 63.200 -0.023 0.000 0.886 85 S HN 0.382 nan 8.310 nan 0.000 0.521 86 L N -0.034 121.169 121.223 -0.033 0.000 2.434 86 L HA 0.824 5.153 4.340 -0.019 0.000 0.260 86 L C -1.687 175.154 176.870 -0.047 0.000 0.983 86 L CA -0.994 53.828 54.840 -0.031 0.000 0.820 86 L CB 1.108 43.159 42.059 -0.014 0.000 1.361 86 L HN 0.007 nan 8.230 nan 0.000 0.410 87 D N 1.903 122.268 120.400 -0.059 0.000 2.542 87 D HA 0.532 5.161 4.640 -0.019 0.000 0.252 87 D C -1.186 175.089 176.300 -0.041 0.000 1.222 87 D CA -0.357 53.581 54.000 -0.103 0.000 0.895 87 D CB 1.379 42.059 40.800 -0.200 0.000 1.207 87 D HN 0.544 nan 8.370 nan 0.000 0.558 88 L N 2.221 123.470 121.223 0.043 0.000 2.369 88 L HA 0.876 5.205 4.340 -0.019 0.000 0.279 88 L C 0.764 177.716 176.870 0.136 0.000 1.108 88 L CA -0.577 54.318 54.840 0.092 0.000 0.852 88 L CB 0.388 42.517 42.059 0.116 0.000 1.169 88 L HN 0.449 nan 8.230 nan 0.000 0.452 89 G N 2.556 111.395 108.800 0.066 0.000 2.441 89 G HA2 0.434 4.383 3.960 -0.019 0.000 0.294 89 G HA3 0.434 4.383 3.960 -0.019 0.000 0.294 89 G C -1.274 173.631 174.900 0.009 0.000 1.393 89 G CA -0.965 44.172 45.100 0.063 0.000 0.796 89 G HN 0.516 nan 8.290 nan 0.000 0.494 90 N N 0.074 118.774 118.700 0.000 0.000 2.813 90 N HA 0.514 5.243 4.740 -0.019 0.000 0.282 90 N C 0.549 176.035 175.510 -0.040 0.000 1.748 90 N CA 0.431 53.472 53.050 -0.015 0.000 0.860 90 N CB 1.428 39.915 38.487 -0.001 0.000 1.204 90 N HN 1.621 nan 8.380 nan 0.000 0.490 91 G N 0.206 108.953 108.800 -0.088 0.000 2.148 91 G HA2 -0.166 3.783 3.960 -0.019 0.000 0.157 91 G HA3 -0.166 3.783 3.960 -0.019 0.000 0.157 91 G C -0.541 174.146 174.900 -0.355 0.000 1.012 91 G CA -0.628 44.385 45.100 -0.146 0.000 0.677 91 G HN 0.249 nan 8.290 nan 0.000 0.506 92 I N 3.432 123.828 120.570 -0.291 0.000 2.304 92 I HA 0.362 4.521 4.170 -0.019 0.000 0.291 92 I C 0.591 176.472 176.117 -0.392 0.000 1.018 92 I CA -1.073 60.011 61.300 -0.360 0.000 1.260 92 I CB 0.143 38.012 38.000 -0.219 0.000 1.390 92 I HN 0.163 nan 8.210 nan 0.000 0.475 93 H N 4.125 123.146 119.070 -0.082 0.000 2.505 93 H HA 0.527 5.071 4.556 -0.020 0.000 0.351 93 H C 0.248 175.484 175.328 -0.153 0.000 1.151 93 H CA -0.491 55.505 56.048 -0.087 0.000 1.339 93 H CB 1.565 31.309 29.762 -0.030 0.000 1.483 93 H HN 0.567 nan 8.280 nan 0.000 0.558 94 S N 0.444 116.139 115.700 -0.009 0.000 2.548 94 S HA 0.820 5.278 4.470 -0.019 0.000 0.286 94 S C -0.815 173.762 174.600 -0.039 0.000 1.098 94 S CA -0.647 57.502 58.200 -0.085 0.000 0.930 94 S CB 2.433 65.544 63.200 -0.148 0.000 1.070 94 S HN 0.972 nan 8.310 nan 0.000 0.480 95 A N 1.706 124.498 122.820 -0.047 0.000 2.587 95 A HA 0.699 5.008 4.320 -0.019 0.000 0.293 95 A C 0.380 177.936 177.584 -0.048 0.000 1.087 95 A CA -0.882 51.137 52.037 -0.030 0.000 0.692 95 A CB 1.194 20.203 19.000 0.014 0.000 1.291 95 A HN 0.812 nan 8.150 nan 0.000 0.407 96 K N 0.113 120.460 120.400 -0.088 0.000 2.155 96 K HA 0.029 4.338 4.320 -0.019 0.000 0.203 96 K C 0.613 177.211 176.600 -0.003 0.000 1.052 96 K CA 1.683 57.898 56.287 -0.120 0.000 0.948 96 K CB -0.093 32.200 32.500 -0.346 0.000 0.728 96 K HN 0.903 nan 8.250 nan 0.000 0.448 97 S N -1.626 114.128 115.700 0.091 0.000 2.655 97 S HA 0.159 4.617 4.470 -0.019 0.000 0.266 97 S C 0.478 175.131 174.600 0.088 0.000 1.149 97 S CA -0.849 57.413 58.200 0.103 0.000 0.818 97 S CB 0.322 63.619 63.200 0.160 0.000 1.130 97 S HN -0.101 nan 8.310 nan 0.000 0.476 98 L N 1.187 122.445 121.223 0.058 0.000 2.046 98 L HA 0.054 4.383 4.340 -0.019 0.000 0.208 98 L C 2.136 179.004 176.870 -0.005 0.000 1.077 98 L CA 1.807 56.653 54.840 0.011 0.000 0.747 98 L CB -1.089 40.964 42.059 -0.010 0.000 0.896 98 L HN 0.712 nan 8.230 nan 0.000 0.432 99 D N -1.067 119.355 120.400 0.036 0.000 2.183 99 D HA -0.148 4.481 4.640 -0.019 0.000 0.203 99 D C 2.067 178.291 176.300 -0.128 0.000 0.969 99 D CA 1.293 55.281 54.000 -0.020 0.000 0.842 99 D CB -0.032 40.752 40.800 -0.026 0.000 0.957 99 D HN 0.511 nan 8.370 nan 0.000 0.484 100 H N 0.992 120.052 119.070 -0.017 0.000 2.357 100 H HA 0.011 4.555 4.556 -0.019 0.000 0.301 100 H C 2.205 177.489 175.328 -0.073 0.000 1.082 100 H CA 1.444 57.470 56.048 -0.037 0.000 1.342 100 H CB -0.011 29.734 29.762 -0.029 0.000 1.389 100 H HN 0.081 nan 8.280 nan 0.000 0.511 101 A N 0.755 123.590 122.820 0.026 0.000 1.883 101 A HA -0.167 4.142 4.320 -0.019 0.000 0.217 101 A C 2.263 179.752 177.584 -0.158 0.000 1.186 101 A CA 1.598 53.602 52.037 -0.054 0.000 0.624 101 A CB -0.875 18.102 19.000 -0.039 0.000 0.822 101 A HN 0.346 nan 8.150 nan 0.000 0.444 102 L N -0.902 120.187 121.223 -0.223 0.000 2.141 102 L HA -0.132 4.196 4.340 -0.019 0.000 0.209 102 L C 2.654 179.207 176.870 -0.529 0.000 1.094 102 L CA 1.292 55.852 54.840 -0.465 0.000 0.763 102 L CB -0.409 41.423 42.059 -0.378 0.000 0.908 102 L HN 0.358 nan 8.230 nan 0.000 0.437 103 E N 0.707 120.772 120.200 -0.225 0.000 2.112 103 E HA -0.167 4.172 4.350 -0.019 0.000 0.190 103 E C 2.165 178.721 176.600 -0.074 0.000 0.979 103 E CA 0.832 57.180 56.400 -0.086 0.000 0.814 103 E CB -0.101 29.576 29.700 -0.038 0.000 0.762 103 E HN 0.467 nan 8.360 nan 0.000 0.460 104 L N 0.259 121.423 121.223 -0.100 0.000 1.989 104 L HA -0.222 4.106 4.340 -0.019 0.000 0.211 104 L C 2.412 179.192 176.870 -0.149 0.000 1.071 104 L CA 1.395 56.170 54.840 -0.108 0.000 0.749 104 L CB -0.300 41.696 42.059 -0.104 0.000 0.890 104 L HN 0.132 nan 8.230 nan 0.000 0.431 105 L N -1.266 119.852 121.223 -0.176 0.000 2.046 105 L HA -0.245 4.084 4.340 -0.019 0.000 0.208 105 L C 2.568 179.530 176.870 0.154 0.000 1.077 105 L CA 1.155 55.978 54.840 -0.030 0.000 0.747 105 L CB -0.891 41.124 42.059 -0.073 0.000 0.896 105 L HN 0.251 nan 8.230 nan 0.000 0.432 106 Y N 0.012 120.338 120.300 0.043 0.000 2.145 106 Y HA -0.228 4.310 4.550 -0.020 0.000 0.286 106 Y C 2.852 178.750 175.900 -0.003 0.000 1.145 106 Y CA 1.054 59.175 58.100 0.035 0.000 1.148 106 Y CB -0.892 37.578 38.460 0.017 0.000 0.981 106 Y HN 0.071 nan 8.280 nan 0.000 0.507 107 R N -0.335 120.236 120.500 0.118 0.000 2.080 107 R HA -0.150 4.179 4.340 -0.019 0.000 0.236 107 R C 2.128 178.384 176.300 -0.074 0.000 1.137 107 R CA 2.336 58.444 56.100 0.014 0.000 0.943 107 R CB -0.433 29.858 30.300 -0.014 0.000 0.846 107 R HN 0.250 nan 8.270 nan 0.000 0.431 108 T N -0.889 113.555 114.554 -0.184 0.000 2.904 108 T HA -0.072 4.267 4.350 -0.019 0.000 0.267 108 T C -0.017 174.295 174.700 -0.646 0.000 1.059 108 T CA 1.063 62.887 62.100 -0.460 0.000 1.137 108 T CB -0.026 68.437 68.868 -0.675 0.000 0.879 108 T HN 0.229 nan 8.240 nan 0.000 0.467 109 Y N 1.293 121.611 120.300 0.029 0.000 2.602 109 Y HA 0.584 5.125 4.550 -0.015 0.000 0.373 109 Y C 1.173 177.107 175.900 0.058 0.000 0.960 109 Y CA -1.286 56.842 58.100 0.047 0.000 1.281 109 Y CB 0.066 38.559 38.460 0.054 0.000 1.308 109 Y HN 0.118 nan 8.280 nan 0.000 0.595 110 G N -0.153 108.706 108.800 0.099 0.000 3.348 110 G HA2 0.023 3.972 3.960 -0.019 0.000 0.180 110 G HA3 0.023 3.972 3.960 -0.019 0.000 0.180 110 G C 1.117 176.048 174.900 0.052 0.000 1.915 110 G CA 0.110 45.249 45.100 0.065 0.000 0.937 110 G HN 0.289 nan 8.290 nan 0.000 0.564 111 S N 0.419 116.135 115.700 0.027 0.000 2.492 111 S HA 0.051 4.510 4.470 -0.019 0.000 0.218 111 S C 1.228 175.841 174.600 0.022 0.000 1.016 111 S CA 0.277 58.491 58.200 0.022 0.000 0.916 111 S CB 0.096 63.303 63.200 0.011 0.000 0.791 111 S HN 0.631 nan 8.310 nan 0.000 0.513 112 E N 1.913 122.121 120.200 0.015 0.000 2.368 112 E HA 0.335 4.674 4.350 -0.019 0.000 0.283 112 E C -0.770 175.843 176.600 0.022 0.000 1.476 112 E CA -0.036 56.370 56.400 0.010 0.000 1.786 112 E CB -0.083 29.614 29.700 -0.005 0.000 1.518 112 E HN -0.012 nan 8.360 nan 0.000 0.456 113 S N -0.370 115.358 115.700 0.047 0.000 2.550 113 S HA 0.318 4.777 4.470 -0.019 0.000 0.270 113 S C 0.178 174.826 174.600 0.080 0.000 1.145 113 S CA -0.649 57.602 58.200 0.085 0.000 0.852 113 S CB 1.942 65.232 63.200 0.151 0.000 1.119 113 S HN 0.236 nan 8.310 nan 0.000 0.465 114 S N 0.310 116.061 115.700 0.085 0.000 2.497 114 S HA 0.149 4.608 4.470 -0.019 0.000 0.218 114 S C 0.374 175.013 174.600 0.065 0.000 1.023 114 S CA 0.037 58.274 58.200 0.061 0.000 0.913 114 S CB 0.327 63.555 63.200 0.046 0.000 0.800 114 S HN 0.492 nan 8.310 nan 0.000 0.505 115 V N 4.625 124.598 119.914 0.099 0.000 2.368 115 V HA 0.287 4.396 4.120 -0.019 0.000 0.266 115 V C -0.354 175.786 176.094 0.076 0.000 1.045 115 V CA -0.324 62.018 62.300 0.071 0.000 0.899 115 V CB 0.816 32.685 31.823 0.075 0.000 1.006 115 V HN 0.352 nan 8.190 nan 0.000 0.470 116 Q N 4.309 124.125 119.800 0.027 0.000 2.257 116 Q HA 0.547 4.876 4.340 -0.019 0.000 0.262 116 Q C -0.714 175.267 176.000 -0.032 0.000 0.997 116 Q CA -1.036 54.786 55.803 0.031 0.000 0.873 116 Q CB 2.499 31.261 28.738 0.040 0.000 1.312 116 Q HN 0.368 nan 8.270 nan 0.000 0.450 117 I N 2.013 122.575 120.570 -0.014 0.000 2.519 117 I HA 0.067 4.226 4.170 -0.019 0.000 0.287 117 I C 1.370 177.492 176.117 0.009 0.000 1.047 117 I CA -0.022 61.263 61.300 -0.026 0.000 1.381 117 I CB 0.300 38.330 38.000 0.050 0.000 1.417 117 I HN 0.767 nan 8.210 nan 0.000 0.540 118 N N 5.609 124.311 118.700 0.003 0.000 2.518 118 N HA 0.199 4.928 4.740 -0.019 0.000 0.230 118 N C 0.070 175.582 175.510 0.004 0.000 1.022 118 N CA -0.117 52.938 53.050 0.009 0.000 1.172 118 N CB 0.813 39.306 38.487 0.009 0.000 1.498 118 N HN 0.477 nan 8.380 nan 0.000 0.602 119 R N 0.434 120.933 120.500 -0.001 0.000 2.778 119 R HA 0.547 4.876 4.340 -0.019 0.000 0.277 119 R C -0.813 175.433 176.300 -0.090 0.000 0.977 119 R CA -0.603 55.451 56.100 -0.078 0.000 0.950 119 R CB 2.350 32.556 30.300 -0.157 0.000 1.165 119 R HN 0.315 nan 8.270 nan 0.000 0.474 120 I N 2.620 123.063 120.570 -0.211 0.000 2.362 120 I HA 0.351 4.510 4.170 -0.019 0.000 0.289 120 I C -0.883 175.036 176.117 -0.331 0.000 0.994 120 I CA -0.486 60.723 61.300 -0.150 0.000 1.158 120 I CB 0.930 38.888 38.000 -0.071 0.000 1.315 120 I HN 0.324 nan 8.210 nan 0.000 0.451 121 F N 5.036 125.015 119.950 0.049 0.000 2.495 121 F HA 0.480 4.994 4.527 -0.020 0.000 0.327 121 F C 0.096 175.939 175.800 0.072 0.000 1.103 121 F CA -0.941 57.099 58.000 0.068 0.000 0.949 121 F CB 1.981 40.999 39.000 0.030 0.000 1.142 121 F HN 0.033 nan 8.300 nan 0.000 0.457 122 V N 4.852 124.923 119.914 0.262 0.000 2.383 122 V HA 0.191 4.300 4.120 -0.019 0.000 0.275 122 V C 0.624 176.915 176.094 0.329 0.000 1.036 122 V CA -0.421 62.013 62.300 0.223 0.000 0.889 122 V CB 1.341 33.274 31.823 0.183 0.000 0.985 122 V HN 0.736 nan 8.190 nan 0.000 0.459 123 I N 2.643 123.366 120.570 0.254 0.000 3.891 123 I HA 0.740 4.898 4.170 -0.019 0.000 0.331 123 I C 0.789 176.931 176.117 0.040 0.000 1.406 123 I CA 0.515 61.996 61.300 0.302 0.000 1.139 123 I CB -0.286 37.953 38.000 0.398 0.000 1.056 123 I HN 0.767 nan 8.210 nan 0.000 0.399 124 G N 0.376 108.908 108.800 -0.447 0.000 2.627 124 G HA2 0.051 4.000 3.960 -0.019 0.000 0.214 124 G HA3 0.051 4.000 3.960 -0.019 0.000 0.214 124 G C 0.046 174.655 174.900 -0.485 0.000 1.331 124 G CA -0.558 43.864 45.100 -1.129 0.000 0.891 124 G HN 0.731 nan 8.290 nan 0.000 0.539 125 G N -1.484 107.092 108.800 -0.374 0.000 2.509 125 G HA2 0.662 4.611 3.960 -0.019 0.000 0.269 125 G HA3 0.662 4.611 3.960 -0.019 0.000 0.269 125 G C 1.690 176.370 174.900 -0.366 0.000 1.416 125 G CA 1.466 46.341 45.100 -0.375 0.000 1.052 125 G HN 2.088 nan 8.290 nan 0.000 0.542 126 A N -0.803 121.986 122.820 -0.052 0.000 1.915 126 A HA -0.228 4.081 4.320 -0.019 0.000 0.220 126 A C 2.321 179.888 177.584 -0.028 0.000 1.198 126 A CA 2.575 54.643 52.037 0.051 0.000 0.647 126 A CB -0.824 18.221 19.000 0.075 0.000 0.825 126 A HN 0.707 nan 8.150 nan 0.000 0.456 127 Q N -1.248 118.523 119.800 -0.047 0.000 2.119 127 Q HA -0.055 4.274 4.340 -0.019 0.000 0.201 127 Q C 2.030 177.999 176.000 -0.052 0.000 0.972 127 Q CA 1.305 57.084 55.803 -0.039 0.000 0.847 127 Q CB -0.365 28.358 28.738 -0.026 0.000 0.903 127 Q HN 0.576 nan 8.270 nan 0.000 0.433 128 L N -0.282 120.878 121.223 -0.106 0.000 2.240 128 L HA -0.080 4.249 4.340 -0.019 0.000 0.211 128 L C 1.651 178.501 176.870 -0.034 0.000 1.106 128 L CA 1.333 56.120 54.840 -0.089 0.000 0.793 128 L CB -0.221 41.770 42.059 -0.112 0.000 0.927 128 L HN 0.049 nan 8.230 nan 0.000 0.446 129 Y N -0.052 120.214 120.300 -0.056 0.000 2.293 129 Y HA -0.190 4.348 4.550 -0.020 0.000 0.291 129 Y C 2.560 178.336 175.900 -0.207 0.000 1.137 129 Y CA 1.419 59.444 58.100 -0.126 0.000 1.202 129 Y CB -0.744 37.560 38.460 -0.260 0.000 0.990 129 Y HN 0.248 nan 8.280 nan 0.000 0.537 130 K N 0.743 121.120 120.400 -0.039 0.000 2.026 130 K HA -0.120 4.189 4.320 -0.019 0.000 0.208 130 K C 2.218 178.810 176.600 -0.015 0.000 1.048 130 K CA 1.595 57.836 56.287 -0.076 0.000 0.929 130 K CB -0.614 31.850 32.500 -0.060 0.000 0.713 130 K HN 0.105 nan 8.250 nan 0.000 0.439 131 A N 0.599 123.429 122.820 0.018 0.000 1.933 131 A HA -0.012 4.297 4.320 -0.019 0.000 0.218 131 A C 2.392 180.033 177.584 0.096 0.000 1.175 131 A CA 1.936 54.004 52.037 0.052 0.000 0.628 131 A CB -1.040 17.986 19.000 0.044 0.000 0.814 131 A HN 0.497 nan 8.150 nan 0.000 0.444 132 A N -0.933 121.942 122.820 0.093 0.000 1.898 132 A HA -0.051 4.258 4.320 -0.019 0.000 0.216 132 A C 2.139 179.814 177.584 0.153 0.000 1.181 132 A CA 1.720 53.831 52.037 0.123 0.000 0.620 132 A CB -0.453 18.623 19.000 0.126 0.000 0.819 132 A HN 0.410 nan 8.150 nan 0.000 0.442 133 M N 0.193 119.853 119.600 0.101 0.000 2.149 133 M HA -0.120 4.349 4.480 -0.019 0.000 0.261 133 M C 0.517 176.874 176.300 0.095 0.000 1.064 133 M CA 1.292 56.643 55.300 0.086 0.000 1.102 133 M CB -1.177 31.401 32.600 -0.036 0.000 1.369 133 M HN 0.294 nan 8.290 nan 0.000 0.408 134 D N -1.347 119.102 120.400 0.082 0.000 2.328 134 D HA 0.034 4.663 4.640 -0.019 0.000 0.221 134 D C 0.359 176.710 176.300 0.085 0.000 1.072 134 D CA 0.236 54.278 54.000 0.070 0.000 0.850 134 D CB -0.369 40.459 40.800 0.047 0.000 0.922 134 D HN 0.415 nan 8.370 nan 0.000 0.516 135 H N 0.719 119.815 119.070 0.044 0.000 2.487 135 H HA 0.183 4.729 4.556 -0.018 0.000 0.333 135 H C -1.502 173.848 175.328 0.036 0.000 1.114 135 H CA -1.528 54.542 56.048 0.037 0.000 1.310 135 H CB 1.808 31.593 29.762 0.039 0.000 1.462 135 H HN -0.235 nan 8.280 nan 0.000 0.516 136 P HA -0.045 nan 4.420 nan 0.000 0.242 136 P C 0.231 177.592 177.300 0.102 0.000 1.197 136 P CA 0.716 63.798 63.100 -0.029 0.000 0.765 136 P CB 0.378 32.016 31.700 -0.103 0.000 0.936 137 K N -0.891 119.720 120.400 0.351 0.000 2.355 137 K HA 0.171 4.480 4.320 -0.019 0.000 0.198 137 K C 0.635 177.340 176.600 0.175 0.000 1.039 137 K CA -0.389 56.061 56.287 0.271 0.000 1.075 137 K CB 0.120 32.785 32.500 0.275 0.000 0.870 137 K HN 0.165 nan 8.250 nan 0.000 0.540 138 L N 4.053 125.390 121.223 0.190 0.000 2.369 138 L HA 0.082 4.411 4.340 -0.019 0.000 0.279 138 L C 0.121 177.084 176.870 0.155 0.000 1.108 138 L CA 1.018 55.953 54.840 0.158 0.000 0.852 138 L CB 0.451 42.615 42.059 0.176 0.000 1.169 138 L HN 0.188 nan 8.230 nan 0.000 0.452 139 D N 4.365 124.844 120.400 0.131 0.000 2.520 139 D HA 0.105 4.734 4.640 -0.019 0.000 0.223 139 D C 0.327 176.741 176.300 0.191 0.000 1.186 139 D CA -0.217 53.836 54.000 0.087 0.000 0.821 139 D CB 0.596 41.406 40.800 0.016 0.000 1.072 139 D HN 0.517 nan 8.370 nan 0.000 0.518 140 R N 0.274 120.905 120.500 0.218 0.000 2.604 140 R HA 0.554 4.883 4.340 -0.019 0.000 0.270 140 R C -1.841 174.473 176.300 0.022 0.000 1.052 140 R CA -0.632 55.542 56.100 0.123 0.000 0.902 140 R CB 1.480 31.674 30.300 -0.175 0.000 1.233 140 R HN -0.066 nan 8.270 nan 0.000 0.455 141 I N 5.055 125.594 120.570 -0.051 0.000 2.411 141 I HA 0.315 4.474 4.170 -0.019 0.000 0.284 141 I C -0.235 175.839 176.117 -0.071 0.000 1.012 141 I CA -0.858 60.296 61.300 -0.243 0.000 1.119 141 I CB 1.872 39.397 38.000 -0.792 0.000 1.261 141 I HN 0.416 nan 8.210 nan 0.000 0.448 142 M N 6.084 125.688 119.600 0.007 0.000 2.201 142 M HA 0.463 4.931 4.480 -0.019 0.000 0.345 142 M C 0.011 176.398 176.300 0.145 0.000 1.352 142 M CA -0.159 55.228 55.300 0.145 0.000 1.218 142 M CB 0.375 33.122 32.600 0.244 0.000 1.512 142 M HN 0.568 nan 8.290 nan 0.000 0.447 143 A N 3.028 125.959 122.820 0.185 0.000 2.355 143 A HA 0.828 5.137 4.320 -0.019 0.000 0.324 143 A C -0.159 177.528 177.584 0.171 0.000 1.117 143 A CA -0.531 51.571 52.037 0.108 0.000 0.785 143 A CB 0.966 19.991 19.000 0.043 0.000 1.254 143 A HN 0.637 nan 8.150 nan 0.000 0.453 144 T N 2.512 117.115 114.554 0.082 0.000 2.772 144 T HA 0.494 4.833 4.350 -0.019 0.000 0.288 144 T C -0.462 174.118 174.700 -0.199 0.000 0.994 144 T CA 0.110 62.208 62.100 -0.004 0.000 0.951 144 T CB 0.075 68.942 68.868 -0.001 0.000 0.933 144 T HN 0.384 nan 8.240 nan 0.000 0.447 145 I N 4.191 124.590 120.570 -0.286 0.000 2.304 145 I HA 0.370 4.529 4.170 -0.019 0.000 0.291 145 I C 0.028 175.771 176.117 -0.622 0.000 1.018 145 I CA -0.315 60.690 61.300 -0.492 0.000 1.260 145 I CB 0.656 38.335 38.000 -0.535 0.000 1.390 145 I HN 0.530 nan 8.210 nan 0.000 0.475 146 I N 6.646 126.878 120.570 -0.563 0.000 2.312 146 I HA 0.163 4.322 4.170 -0.019 0.000 0.290 146 I C -0.629 175.283 176.117 -0.343 0.000 1.008 146 I CA -0.613 60.436 61.300 -0.418 0.000 1.226 146 I CB 0.419 38.089 38.000 -0.551 0.000 1.371 146 I HN 0.428 nan 8.210 nan 0.000 0.468 147 Y N 6.288 126.554 120.300 -0.057 0.000 2.724 147 Y HA 0.283 4.820 4.550 -0.022 0.000 0.354 147 Y C 0.358 176.246 175.900 -0.019 0.000 1.270 147 Y CA -0.374 57.697 58.100 -0.047 0.000 1.902 147 Y CB -0.422 38.004 38.460 -0.058 0.000 1.981 147 Y HN 0.482 nan 8.280 nan 0.000 0.428 148 K N -0.451 119.999 120.400 0.082 0.000 2.622 148 K HA 0.209 4.518 4.320 -0.019 0.000 0.263 148 K C -2.112 174.530 176.600 0.069 0.000 0.947 148 K CA -0.610 55.717 56.287 0.065 0.000 0.885 148 K CB 0.761 33.282 32.500 0.035 0.000 1.362 148 K HN 0.002 nan 8.250 nan 0.000 0.413 149 D N 3.927 124.368 120.400 0.070 0.000 2.563 149 D HA 0.321 4.950 4.640 -0.019 0.000 0.222 149 D C -0.450 175.923 176.300 0.121 0.000 1.145 149 D CA -0.288 53.771 54.000 0.098 0.000 1.001 149 D CB -0.019 40.838 40.800 0.095 0.000 1.049 149 D HN 0.469 nan 8.370 nan 0.000 0.515 150 I N 1.218 121.884 120.570 0.159 0.000 2.638 150 I HA 0.090 4.249 4.170 -0.019 0.000 0.286 150 I C 1.063 177.296 176.117 0.194 0.000 1.088 150 I CA -0.647 60.770 61.300 0.195 0.000 1.397 150 I CB 0.819 39.019 38.000 0.332 0.000 1.414 150 I HN 0.295 nan 8.210 nan 0.000 0.566 151 H N 4.900 124.024 119.070 0.090 0.000 2.975 151 H HA 0.194 4.739 4.556 -0.018 0.000 0.303 151 H C -1.072 174.265 175.328 0.015 0.000 1.023 151 H CA -0.085 56.003 56.048 0.066 0.000 1.473 151 H CB 0.606 30.399 29.762 0.052 0.000 1.498 151 H HN 0.611 nan 8.280 nan 0.000 0.549 152 C N 4.050 123.018 119.300 -0.552 0.000 2.848 152 C HA 0.144 4.593 4.460 -0.019 0.000 0.317 152 C C 0.887 175.446 174.990 -0.719 0.000 1.260 152 C CA -0.601 58.068 59.018 -0.582 0.000 1.656 152 C CB 1.931 29.318 27.740 -0.587 0.000 2.174 152 C HN 0.974 nan 8.230 nan 0.000 0.479 153 D N -0.564 119.541 120.400 -0.493 0.000 2.525 153 D HA 0.122 4.751 4.640 -0.019 0.000 0.231 153 D C -0.411 175.825 176.300 -0.107 0.000 1.216 153 D CA 0.333 54.217 54.000 -0.193 0.000 0.813 153 D CB 0.215 40.969 40.800 -0.076 0.000 1.108 153 D HN 0.256 nan 8.370 nan 0.000 0.524 154 V N 1.239 120.948 119.914 -0.342 0.000 2.487 154 V HA 0.505 4.614 4.120 -0.019 0.000 0.298 154 V C -1.050 174.851 176.094 -0.321 0.000 1.028 154 V CA -0.685 61.524 62.300 -0.151 0.000 0.860 154 V CB 1.554 33.321 31.823 -0.092 0.000 0.991 154 V HN -0.064 nan 8.190 nan 0.000 0.427 155 F N 2.968 122.970 119.950 0.086 0.000 2.546 155 F HA 0.555 5.071 4.527 -0.018 0.000 0.320 155 F C -0.118 175.795 175.800 0.188 0.000 1.076 155 F CA -0.802 57.288 58.000 0.149 0.000 0.928 155 F CB 1.763 40.828 39.000 0.107 0.000 1.189 155 F HN 0.446 nan 8.300 nan 0.000 0.465 156 F N 5.540 125.671 119.950 0.301 0.000 2.578 156 F HA 0.198 4.716 4.527 -0.016 0.000 0.376 156 F C -1.219 174.650 175.800 0.116 0.000 1.085 156 F CA -1.715 56.405 58.000 0.201 0.000 1.260 156 F CB 0.776 39.897 39.000 0.202 0.000 1.095 156 F HN 0.268 nan 8.300 nan 0.000 0.573 157 P HA -0.014 nan 4.420 nan 0.000 0.233 157 P C -0.399 176.755 177.300 -0.243 0.000 1.167 157 P CA 0.929 63.842 63.100 -0.312 0.000 0.770 157 P CB 0.483 31.997 31.700 -0.310 0.000 0.837 158 L N -0.255 120.833 121.223 -0.226 0.000 2.438 158 L HA 0.371 4.700 4.340 -0.019 0.000 0.270 158 L C -0.181 176.641 176.870 -0.080 0.000 0.972 158 L CA -0.754 53.999 54.840 -0.146 0.000 0.831 158 L CB 2.230 44.137 42.059 -0.253 0.000 1.273 158 L HN -0.383 nan 8.230 nan 0.000 0.405 159 K N 5.676 125.903 120.400 -0.288 0.000 2.715 159 K HA 0.056 4.365 4.320 -0.019 0.000 0.248 159 K C 0.844 177.369 176.600 -0.125 0.000 1.276 159 K CA 0.031 55.971 56.287 -0.579 0.000 1.209 159 K CB -0.267 31.985 32.500 -0.414 0.000 1.509 159 K HN 0.595 nan 8.250 nan 0.000 0.261 160 F N -0.369 119.420 119.950 -0.268 0.000 2.333 160 F HA -0.108 4.407 4.527 -0.021 0.000 0.300 160 F C 1.286 176.891 175.800 -0.325 0.000 1.083 160 F CA 0.603 58.378 58.000 -0.374 0.000 1.395 160 F CB -0.120 38.340 39.000 -0.900 0.000 1.056 160 F HN 0.033 nan 8.300 nan 0.000 0.529 161 R N 0.388 120.287 120.500 -1.002 0.000 2.310 161 R HA 0.107 4.436 4.340 -0.019 0.000 0.202 161 R C -0.065 176.165 176.300 -0.117 0.000 0.933 161 R CA 0.203 55.792 56.100 -0.852 0.000 1.054 161 R CB -0.493 29.221 30.300 -0.977 0.000 0.985 161 R HN 0.341 nan 8.270 nan 0.000 0.489 162 D N 0.552 120.979 120.400 0.045 0.000 2.377 162 D HA 0.017 4.645 4.640 -0.019 0.000 0.245 162 D C 1.013 177.425 176.300 0.187 0.000 1.196 162 D CA -0.076 54.011 54.000 0.146 0.000 0.962 162 D CB 1.054 41.954 40.800 0.167 0.000 1.127 162 D HN -0.205 nan 8.370 nan 0.000 0.471 163 K N 0.475 120.954 120.400 0.131 0.000 2.057 163 K HA -0.192 4.117 4.320 -0.019 0.000 0.207 163 K C 1.694 178.331 176.600 0.063 0.000 1.049 163 K CA 1.458 57.806 56.287 0.103 0.000 0.931 163 K CB -0.007 32.530 32.500 0.061 0.000 0.714 163 K HN 0.582 nan 8.250 nan 0.000 0.440 164 E N -0.997 119.204 120.200 0.002 0.000 2.219 164 E HA -0.221 4.118 4.350 -0.019 0.000 0.198 164 E C 1.035 177.397 176.600 -0.395 0.000 0.998 164 E CA 1.304 57.584 56.400 -0.199 0.000 0.818 164 E CB -0.340 29.211 29.700 -0.248 0.000 0.741 164 E HN 0.499 nan 8.360 nan 0.000 0.477 165 W N 1.471 122.865 121.300 0.157 0.000 3.132 165 W HA 0.185 4.834 4.660 -0.018 0.000 0.364 165 W C 2.054 178.745 176.519 0.288 0.000 1.129 165 W CA 0.245 57.740 57.345 0.251 0.000 1.815 165 W CB 0.626 30.304 29.460 0.363 0.000 1.099 165 W HN 0.118 nan 8.180 nan 0.000 0.605 166 S N -0.583 115.324 115.700 0.344 0.000 2.469 166 S HA -0.188 4.270 4.470 -0.019 0.000 0.238 166 S C 1.736 176.484 174.600 0.248 0.000 0.998 166 S CA 1.473 59.867 58.200 0.324 0.000 0.957 166 S CB -0.704 62.637 63.200 0.236 0.000 0.764 166 S HN 0.181 nan 8.310 nan 0.000 0.514 167 S N 0.959 116.767 115.700 0.179 0.000 2.501 167 S HA 0.145 4.604 4.470 -0.019 0.000 0.220 167 S C 1.718 176.402 174.600 0.140 0.000 0.997 167 S CA 0.283 58.555 58.200 0.120 0.000 0.919 167 S CB -0.162 63.072 63.200 0.057 0.000 0.778 167 S HN 0.715 nan 8.310 nan 0.000 0.523 168 V N -1.714 118.336 119.914 0.225 0.000 2.690 168 V HA 0.449 4.558 4.120 -0.019 0.000 0.240 168 V C -0.001 176.109 176.094 0.026 0.000 1.078 168 V CA -0.421 61.931 62.300 0.087 0.000 1.102 168 V CB -0.563 31.326 31.823 0.109 0.000 0.800 168 V HN 0.495 nan 8.190 nan 0.000 0.479 169 W N 2.399 123.922 121.300 0.370 0.000 2.361 169 W HA 0.699 5.347 4.660 -0.021 0.000 0.309 169 W C -0.100 176.741 176.519 0.535 0.000 1.122 169 W CA -0.663 56.949 57.345 0.444 0.000 1.208 169 W CB 1.180 30.933 29.460 0.488 0.000 1.246 169 W HN -0.033 nan 8.180 nan 0.000 0.490 170 K N 3.018 123.806 120.400 0.647 0.000 2.318 170 K HA 0.335 4.644 4.320 -0.019 0.000 0.249 170 K C -0.690 175.832 176.600 -0.130 0.000 0.942 170 K CA -1.303 55.140 56.287 0.260 0.000 0.808 170 K CB 2.274 34.844 32.500 0.117 0.000 1.189 170 K HN 0.409 nan 8.250 nan 0.000 0.428 171 K N 2.592 122.587 120.400 -0.674 0.000 2.234 171 K HA 0.119 4.428 4.320 -0.019 0.000 0.282 171 K C -0.418 175.917 176.600 -0.442 0.000 1.039 171 K CA -0.238 55.382 56.287 -1.112 0.000 0.928 171 K CB 0.805 32.395 32.500 -1.518 0.000 1.039 171 K HN 0.370 nan 8.250 nan 0.000 0.470 172 E N 3.097 123.111 120.200 -0.310 0.000 2.318 172 E HA 0.149 4.488 4.350 -0.019 0.000 0.265 172 E C -0.376 176.181 176.600 -0.071 0.000 1.069 172 E CA -0.471 55.851 56.400 -0.131 0.000 0.893 172 E CB 0.982 30.633 29.700 -0.081 0.000 1.076 172 E HN 0.488 nan 8.360 nan 0.000 0.414 173 K N 0.812 121.203 120.400 -0.015 0.000 2.380 173 K HA -0.050 4.259 4.320 -0.019 0.000 0.267 173 K C 1.060 177.715 176.600 0.091 0.000 0.990 173 K CA 0.018 56.333 56.287 0.046 0.000 0.946 173 K CB 0.334 32.869 32.500 0.058 0.000 0.937 173 K HN 0.512 nan 8.250 nan 0.000 0.491 174 H N 1.576 120.689 119.070 0.072 0.000 2.353 174 H HA -0.137 4.405 4.556 -0.023 0.000 0.300 174 H C 1.888 177.279 175.328 0.106 0.000 1.090 174 H CA 2.507 58.619 56.048 0.107 0.000 1.327 174 H CB 0.045 29.934 29.762 0.212 0.000 1.383 174 H HN 0.711 nan 8.280 nan 0.000 0.508 175 S N -0.130 115.625 115.700 0.091 0.000 2.399 175 S HA -0.194 4.265 4.470 -0.019 0.000 0.231 175 S C 1.711 176.311 174.600 0.000 0.000 1.022 175 S CA 1.327 59.544 58.200 0.029 0.000 0.983 175 S CB -0.337 62.901 63.200 0.063 0.000 0.803 175 S HN 0.779 nan 8.310 nan 0.000 0.480 176 D N 1.419 121.831 120.400 0.020 0.000 2.323 176 D HA 0.011 4.640 4.640 -0.019 0.000 0.209 176 D C 1.814 178.150 176.300 0.060 0.000 0.973 176 D CA 0.360 54.385 54.000 0.043 0.000 0.874 176 D CB -0.352 40.478 40.800 0.050 0.000 0.930 176 D HN 0.440 nan 8.370 nan 0.000 0.521 177 L N 0.899 122.124 121.223 0.002 0.000 2.056 177 L HA -0.016 4.312 4.340 -0.019 0.000 0.207 177 L C 1.804 178.710 176.870 0.061 0.000 1.078 177 L CA 1.677 56.545 54.840 0.048 0.000 0.749 177 L CB -1.075 40.998 42.059 0.022 0.000 0.901 177 L HN 0.004 nan 8.230 nan 0.000 0.433 178 E N 0.268 120.410 120.200 -0.097 0.000 2.038 178 E HA -0.243 4.095 4.350 -0.019 0.000 0.195 178 E C 2.222 178.827 176.600 0.008 0.000 1.000 178 E CA 1.834 58.194 56.400 -0.067 0.000 0.803 178 E CB -0.379 29.257 29.700 -0.107 0.000 0.750 178 E HN 0.738 nan 8.360 nan 0.000 0.448 179 S N 0.258 115.976 115.700 0.031 0.000 2.400 179 S HA -0.219 4.240 4.470 -0.019 0.000 0.232 179 S C 1.746 176.398 174.600 0.088 0.000 1.025 179 S CA 1.138 59.365 58.200 0.046 0.000 0.993 179 S CB -0.447 62.785 63.200 0.052 0.000 0.808 179 S HN 0.512 nan 8.310 nan 0.000 0.478 180 W N 2.030 123.318 121.300 -0.021 0.000 2.443 180 W HA 0.048 4.690 4.660 -0.029 0.000 0.296 180 W C 2.411 178.930 176.519 -0.000 0.000 1.202 180 W CA 1.529 58.876 57.345 0.003 0.000 1.312 180 W CB -0.284 29.192 29.460 0.027 0.000 1.120 180 W HN 0.244 nan 8.180 nan 0.000 0.536 181 V N -0.418 119.574 119.914 0.130 0.000 2.951 181 V HA 0.290 4.398 4.120 -0.019 0.000 0.255 181 V C 1.648 177.628 176.094 -0.191 0.000 1.088 181 V CA 1.956 64.234 62.300 -0.037 0.000 1.109 181 V CB -0.570 31.299 31.823 0.077 0.000 0.724 181 V HN 0.624 nan 8.190 nan 0.000 0.471 182 G N -0.050 108.663 108.800 -0.146 0.000 2.267 182 G HA2 -0.271 3.678 3.960 -0.019 0.000 0.257 182 G HA3 -0.271 3.678 3.960 -0.019 0.000 0.257 182 G C 0.417 175.177 174.900 -0.233 0.000 0.998 182 G CA 0.601 45.576 45.100 -0.209 0.000 0.620 182 G HN 0.782 nan 8.290 nan 0.000 0.529 183 T N 1.150 115.569 114.554 -0.224 0.000 2.875 183 T HA 0.547 4.886 4.350 -0.019 0.000 0.284 183 T C 0.434 175.103 174.700 -0.052 0.000 0.995 183 T CA -0.314 61.684 62.100 -0.169 0.000 1.060 183 T CB 1.448 70.196 68.868 -0.200 0.000 0.967 183 T HN 0.356 nan 8.240 nan 0.000 0.476 184 K N 1.396 121.788 120.400 -0.013 0.000 2.319 184 K HA 0.444 4.753 4.320 -0.019 0.000 0.265 184 K C -0.309 176.346 176.600 0.092 0.000 1.000 184 K CA -0.313 55.999 56.287 0.041 0.000 0.943 184 K CB 0.563 33.097 32.500 0.056 0.000 0.950 184 K HN 0.406 nan 8.250 nan 0.000 0.485 185 V N 0.635 120.650 119.914 0.169 0.000 2.925 185 V HA 0.598 4.707 4.120 -0.019 0.000 0.311 185 V C -2.752 173.583 176.094 0.403 0.000 1.104 185 V CA -2.686 59.757 62.300 0.239 0.000 0.954 185 V CB 1.852 33.778 31.823 0.172 0.000 1.022 185 V HN 0.603 nan 8.190 nan 0.000 0.427 186 P HA 0.154 nan 4.420 nan 0.000 0.263 186 P C -0.717 176.650 177.300 0.111 0.000 1.195 186 P CA 0.501 63.733 63.100 0.220 0.000 0.762 186 P CB 0.018 31.830 31.700 0.186 0.000 0.799 187 H N 2.803 121.775 119.070 -0.163 0.000 2.505 187 H HA 0.447 4.988 4.556 -0.025 0.000 0.351 187 H C 0.909 176.105 175.328 -0.221 0.000 1.151 187 H CA 1.173 56.955 56.048 -0.444 0.000 1.339 187 H CB 0.842 30.291 29.762 -0.522 0.000 1.483 187 H HN 0.763 nan 8.280 nan 0.000 0.558 188 G N 3.349 111.953 108.800 -0.327 0.000 2.698 188 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.233 188 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.233 188 G C -0.714 174.077 174.900 -0.182 0.000 1.352 188 G CA -0.197 44.871 45.100 -0.054 0.000 0.879 188 G HN 0.719 nan 8.290 nan 0.000 0.567 189 K N -0.533 119.779 120.400 -0.148 0.000 2.326 189 K HA 0.463 4.772 4.320 -0.019 0.000 0.275 189 K C -0.208 176.235 176.600 -0.262 0.000 1.018 189 K CA 0.085 56.250 56.287 -0.205 0.000 0.962 189 K CB 0.900 33.296 32.500 -0.174 0.000 0.953 189 K HN 0.359 nan 8.250 nan 0.000 0.475 190 I N 1.929 122.235 120.570 -0.441 0.000 2.509 190 I HA 0.140 4.299 4.170 -0.019 0.000 0.293 190 I C -0.132 175.671 176.117 -0.524 0.000 1.020 190 I CA -0.476 60.508 61.300 -0.526 0.000 1.088 190 I CB 1.704 39.216 38.000 -0.813 0.000 1.267 190 I HN 0.508 nan 8.210 nan 0.000 0.430 191 N N 5.859 124.394 118.700 -0.275 0.000 2.407 191 N HA 0.343 5.072 4.740 -0.019 0.000 0.277 191 N C -1.421 174.064 175.510 -0.041 0.000 0.995 191 N CA -0.233 52.735 53.050 -0.137 0.000 0.903 191 N CB 1.784 40.232 38.487 -0.064 0.000 1.218 191 N HN 0.740 nan 8.380 nan 0.000 0.487 192 E N 3.206 123.445 120.200 0.065 0.000 2.274 192 E HA 0.157 4.496 4.350 -0.019 0.000 0.269 192 E C -1.122 175.624 176.600 0.244 0.000 0.891 192 E CA -0.364 56.131 56.400 0.158 0.000 0.784 192 E CB 0.703 30.548 29.700 0.241 0.000 1.225 192 E HN 0.549 nan 8.360 nan 0.000 0.412 193 D N 3.544 124.070 120.400 0.209 0.000 2.708 193 D HA -0.212 4.417 4.640 -0.019 0.000 0.236 193 D C 0.531 177.015 176.300 0.307 0.000 1.146 193 D CA 1.269 55.422 54.000 0.254 0.000 0.662 193 D CB -1.113 39.848 40.800 0.267 0.000 1.059 193 D HN 1.017 nan 8.370 nan 0.000 0.428 194 G N -0.496 108.413 108.800 0.182 0.000 2.176 194 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.252 194 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.252 194 G C -0.094 174.833 174.900 0.044 0.000 1.024 194 G CA 0.342 45.480 45.100 0.065 0.000 0.755 194 G HN 0.404 nan 8.290 nan 0.000 0.507 195 F N -0.082 119.895 119.950 0.043 0.000 2.563 195 F HA 0.593 5.110 4.527 -0.016 0.000 0.316 195 F C -0.032 175.792 175.800 0.039 0.000 1.076 195 F CA -1.719 56.311 58.000 0.050 0.000 0.921 195 F CB 1.821 40.849 39.000 0.048 0.000 1.209 195 F HN -0.097 nan 8.300 nan 0.000 0.462 196 D N 1.631 122.170 120.400 0.232 0.000 2.278 196 D HA 0.409 5.037 4.640 -0.019 0.000 0.245 196 D C -1.178 175.239 176.300 0.195 0.000 1.052 196 D CA 0.093 54.159 54.000 0.109 0.000 0.834 196 D CB 2.042 42.890 40.800 0.080 0.000 1.194 196 D HN 0.523 nan 8.370 nan 0.000 0.481 197 Y N -0.585 119.695 120.300 -0.032 0.000 2.655 197 Y HA 0.673 5.207 4.550 -0.028 0.000 0.336 197 Y C -1.071 174.649 175.900 -0.300 0.000 1.154 197 Y CA -1.099 56.871 58.100 -0.217 0.000 1.055 197 Y CB 1.655 39.883 38.460 -0.386 0.000 1.295 197 Y HN 0.215 nan 8.280 nan 0.000 0.465 198 E N 0.863 120.915 120.200 -0.246 0.000 2.375 198 E HA 0.473 4.812 4.350 -0.019 0.000 0.280 198 E C -2.202 174.086 176.600 -0.520 0.000 0.972 198 E CA -0.791 55.337 56.400 -0.453 0.000 0.782 198 E CB 1.726 31.353 29.700 -0.122 0.000 1.229 198 E HN 0.498 nan 8.360 nan 0.000 0.439 199 F N 1.763 121.679 119.950 -0.057 0.000 2.385 199 F HA 0.479 5.013 4.527 0.011 0.000 0.336 199 F C 0.451 176.269 175.800 0.030 0.000 1.100 199 F CA -0.226 57.728 58.000 -0.076 0.000 1.116 199 F CB 1.193 40.048 39.000 -0.242 0.000 1.166 199 F HN 0.352 nan 8.300 nan 0.000 0.511 200 E N 1.858 122.239 120.200 0.303 0.000 2.433 200 E HA 0.571 4.910 4.350 -0.019 0.000 0.278 200 E C -1.440 175.328 176.600 0.279 0.000 0.976 200 E CA -1.138 55.416 56.400 0.256 0.000 0.793 200 E CB 3.157 33.042 29.700 0.308 0.000 1.311 200 E HN 0.599 nan 8.360 nan 0.000 0.460 201 M N 1.715 121.400 119.600 0.142 0.000 2.165 201 M HA 0.437 4.906 4.480 -0.019 0.000 0.283 201 M C -2.275 174.029 176.300 0.006 0.000 0.978 201 M CA -0.394 54.965 55.300 0.099 0.000 0.948 201 M CB 1.133 33.736 32.600 0.005 0.000 1.599 201 M HN 0.507 nan 8.290 nan 0.000 0.450 202 W N 3.118 124.443 121.300 0.042 0.000 2.632 202 W HA 0.712 5.359 4.660 -0.020 0.000 0.328 202 W C -0.239 176.426 176.519 0.243 0.000 1.044 202 W CA -0.123 57.318 57.345 0.159 0.000 1.225 202 W CB 2.099 31.642 29.460 0.139 0.000 1.396 202 W HN 0.629 nan 8.180 nan 0.000 0.499 203 T N 0.441 115.294 114.554 0.499 0.000 2.903 203 T HA 0.847 5.186 4.350 -0.019 0.000 0.299 203 T C -0.756 174.059 174.700 0.192 0.000 1.093 203 T CA -1.205 61.095 62.100 0.332 0.000 1.002 203 T CB 2.292 71.213 68.868 0.088 0.000 1.127 203 T HN 0.617 nan 8.240 nan 0.000 0.488 204 R N 0.718 121.122 120.500 -0.160 0.000 2.837 204 R HA 0.741 5.070 4.340 -0.019 0.000 0.271 204 R C -1.738 174.421 176.300 -0.235 0.000 0.993 204 R CA -0.834 54.997 56.100 -0.450 0.000 0.931 204 R CB 1.412 30.970 30.300 -1.237 0.000 1.206 204 R HN 0.482 nan 8.270 nan 0.000 0.474 205 D N 2.179 122.469 120.400 -0.184 0.000 2.177 205 D HA 0.330 4.959 4.640 -0.019 0.000 0.247 205 D C 0.264 176.501 176.300 -0.105 0.000 1.063 205 D CA -0.414 53.526 54.000 -0.100 0.000 0.867 205 D CB 1.492 42.257 40.800 -0.060 0.000 1.168 205 D HN 0.354 nan 8.370 nan 0.000 0.445 206 L N 0.000 121.185 121.223 -0.064 0.000 2.949 206 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 206 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 206 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502