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 1tyh_1_E DATA FIRST_RESID 1 DATA SEQUENCE LKFSEECRSA AAEWWEGSFV HPFVQGIGDG TLPIDRFKYY VLQDSYYLTH DATA SEQUENCE FAKVQSFGAA YAKDLYTTGR XASHAQGTYE AEXALHREFA ELLEISEEER DATA SEQUENCE KAFKPSPTAY SYTSHXYRSV LSGNFAEILA ALLPCYWLYY EVGEKLLHCD DATA SEQUENCE PGHPIYQKWI GTYGGDWFRQ QVEEQINRFD ELAENSTEEV RAKXKENFVI DATA SEQUENCE SSYYEYQFWG XAYRKEGWSD S 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.867 54.840 0.046 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 K N 0.852 121.296 120.400 0.074 0.000 2.245 2 K HA 0.752 5.071 4.320 -0.001 0.000 0.234 2 K C 0.645 177.336 176.600 0.151 0.000 1.021 2 K CA -0.294 56.049 56.287 0.094 0.000 0.898 2 K CB 2.074 34.625 32.500 0.085 0.000 1.163 2 K HN 0.850 nan 8.250 nan 0.000 0.459 3 F N 1.255 121.174 119.950 -0.052 0.000 2.219 3 F HA -0.111 4.416 4.527 -0.001 0.000 0.294 3 F C 2.578 178.390 175.800 0.019 0.000 1.086 3 F CA 1.175 59.129 58.000 -0.076 0.000 1.330 3 F CB -0.297 38.578 39.000 -0.209 0.000 1.047 3 F HN 0.805 nan 8.300 nan 0.000 0.495 4 S N 0.490 116.313 115.700 0.205 0.000 2.490 4 S HA -0.322 4.147 4.470 -0.001 0.000 0.243 4 S C 2.082 176.742 174.600 0.101 0.000 1.052 4 S CA 2.081 60.515 58.200 0.390 0.000 1.254 4 S CB -0.886 62.574 63.200 0.434 0.000 1.191 4 S HN 0.497 nan 8.310 nan 0.000 0.422 5 E N 0.723 121.032 120.200 0.181 0.000 2.149 5 E HA -0.309 4.041 4.350 -0.001 0.000 0.215 5 E C 2.089 178.606 176.600 -0.139 0.000 1.055 5 E CA 2.033 58.475 56.400 0.070 0.000 0.870 5 E CB -0.754 28.997 29.700 0.086 0.000 0.764 5 E HN 0.815 nan 8.360 nan 0.000 0.463 6 E N 0.007 120.108 120.200 -0.164 0.000 2.048 6 E HA -0.228 4.122 4.350 -0.001 0.000 0.202 6 E C 2.291 178.681 176.600 -0.351 0.000 1.021 6 E CA 2.094 58.355 56.400 -0.232 0.000 0.825 6 E CB -0.114 29.430 29.700 -0.260 0.000 0.756 6 E HN 0.301 nan 8.360 nan 0.000 0.454 7 C N 0.553 119.526 119.300 -0.544 0.000 2.403 7 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 7 C C 2.711 177.296 174.990 -0.676 0.000 1.248 7 C CA 0.969 59.590 59.018 -0.662 0.000 1.762 7 C CB -1.245 25.888 27.740 -1.011 0.000 2.014 7 C HN 0.480 nan 8.230 nan 0.000 0.486 8 R N 1.063 121.114 120.500 -0.749 0.000 2.159 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 8 R C 2.010 177.932 176.300 -0.629 0.000 1.131 8 R CA 1.822 57.346 56.100 -0.961 0.000 0.982 8 R CB -0.097 29.551 30.300 -1.087 0.000 0.868 8 R HN 0.542 nan 8.270 nan 0.000 0.453 9 S N 0.146 115.622 115.700 -0.374 0.000 2.388 9 S HA 0.033 4.502 4.470 -0.001 0.000 0.223 9 S C 1.967 176.487 174.600 -0.134 0.000 1.034 9 S CA 0.671 58.741 58.200 -0.217 0.000 0.963 9 S CB 0.055 63.160 63.200 -0.158 0.000 0.827 9 S HN 0.509 nan 8.310 nan 0.000 0.481 10 A N 1.467 124.216 122.820 -0.118 0.000 1.978 10 A HA 0.108 4.428 4.320 -0.001 0.000 0.220 10 A C 1.996 179.657 177.584 0.129 0.000 1.170 10 A CA 1.627 53.659 52.037 -0.008 0.000 0.636 10 A CB -0.664 18.328 19.000 -0.012 0.000 0.810 10 A HN 0.521 nan 8.150 nan 0.000 0.448 11 A N -1.090 121.834 122.820 0.173 0.000 2.379 11 A HA 0.599 4.919 4.320 -0.001 0.000 0.236 11 A C 1.958 179.731 177.584 0.314 0.000 1.272 11 A CA 1.057 53.383 52.037 0.482 0.000 0.886 11 A CB -0.709 18.733 19.000 0.737 0.000 0.962 11 A HN 0.891 nan 8.150 nan 0.000 0.504 12 A N 0.794 123.632 122.820 0.029 0.000 1.870 12 A HA -0.320 3.999 4.320 -0.001 0.000 0.219 12 A C 1.917 179.427 177.584 -0.124 0.000 1.224 12 A CA 2.132 54.154 52.037 -0.025 0.000 0.650 12 A CB -0.860 18.082 19.000 -0.096 0.000 0.836 12 A HN 0.653 nan 8.150 nan 0.000 0.454 13 E N -1.242 118.690 120.200 -0.446 0.000 2.095 13 E HA -0.274 4.076 4.350 -0.001 0.000 0.212 13 E C 1.917 178.092 176.600 -0.709 0.000 1.044 13 E CA 2.125 58.078 56.400 -0.745 0.000 0.857 13 E CB -0.284 28.601 29.700 -1.359 0.000 0.764 13 E HN 0.837 nan 8.360 nan 0.000 0.462 14 W N -1.159 120.078 121.300 -0.104 0.000 2.436 14 W HA -0.094 4.565 4.660 -0.001 0.000 0.284 14 W C 1.894 178.350 176.519 -0.104 0.000 1.225 14 W CA -0.087 57.149 57.345 -0.183 0.000 1.271 14 W CB -1.193 28.249 29.460 -0.030 0.000 1.114 14 W HN 0.312 nan 8.180 nan 0.000 0.559 15 W N 1.079 122.366 121.300 -0.021 0.000 2.379 15 W HA -0.177 4.482 4.660 -0.001 0.000 0.307 15 W C 2.539 178.772 176.519 -0.477 0.000 1.200 15 W CA 1.942 59.189 57.345 -0.163 0.000 1.297 15 W CB -0.818 28.617 29.460 -0.041 0.000 1.140 15 W HN -0.188 nan 8.180 nan 0.000 0.507 16 E N -0.589 119.608 120.200 -0.006 0.000 2.072 16 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 16 E C 2.385 178.926 176.600 -0.098 0.000 0.982 16 E CA 1.650 58.079 56.400 0.048 0.000 0.803 16 E CB -0.976 28.786 29.700 0.104 0.000 0.755 16 E HN 0.087 nan 8.360 nan 0.000 0.453 17 G N -0.613 108.074 108.800 -0.190 0.000 2.559 17 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 17 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 17 G C 1.594 176.535 174.900 0.068 0.000 1.126 17 G CA 0.848 45.855 45.100 -0.154 0.000 0.778 17 G HN 0.236 nan 8.290 nan 0.000 0.543 18 S N 0.587 116.212 115.700 -0.126 0.000 2.362 18 S HA 0.021 4.491 4.470 -0.001 0.000 0.221 18 S C 1.905 176.314 174.600 -0.319 0.000 1.032 18 S CA 0.653 58.753 58.200 -0.167 0.000 0.973 18 S CB -0.314 62.735 63.200 -0.253 0.000 0.849 18 S HN 0.323 nan 8.310 nan 0.000 0.465 19 F N 1.797 121.724 119.950 -0.039 0.000 2.126 19 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 19 F C 2.275 178.032 175.800 -0.070 0.000 1.096 19 F CA 0.735 58.691 58.000 -0.073 0.000 1.255 19 F CB -1.345 37.643 39.000 -0.019 0.000 0.997 19 F HN 0.177 nan 8.300 nan 0.000 0.479 20 V N -2.300 117.695 119.914 0.135 0.000 3.577 20 V HA 0.112 4.231 4.120 -0.001 0.000 0.294 20 V C 0.739 176.833 176.094 0.001 0.000 1.317 20 V CA -0.043 62.290 62.300 0.056 0.000 1.169 20 V CB -1.461 30.389 31.823 0.045 0.000 1.011 20 V HN 0.292 nan 8.190 nan 0.000 0.426 21 H N 1.811 120.813 119.070 -0.113 0.000 2.764 21 H HA 0.272 4.827 4.556 -0.001 0.000 0.341 21 H C -1.822 173.391 175.328 -0.192 0.000 1.072 21 H CA -1.383 54.570 56.048 -0.157 0.000 1.444 21 H CB 2.065 31.674 29.762 -0.255 0.000 1.458 21 H HN 0.132 nan 8.280 nan 0.000 0.572 22 P HA -0.196 nan 4.420 nan 0.000 0.216 22 P C 1.333 178.739 177.300 0.178 0.000 1.150 22 P CA 1.259 64.188 63.100 -0.284 0.000 0.843 22 P CB -0.134 30.924 31.700 -1.071 0.000 0.787 23 F N -0.500 119.643 119.950 0.321 0.000 2.325 23 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 23 F C 1.812 177.564 175.800 -0.081 0.000 1.090 23 F CA 1.017 59.177 58.000 0.266 0.000 1.392 23 F CB -0.370 38.774 39.000 0.240 0.000 1.053 23 F HN -0.287 nan 8.300 nan 0.000 0.521 24 V N 0.044 119.891 119.914 -0.112 0.000 2.346 24 V HA -0.256 3.863 4.120 -0.001 0.000 0.244 24 V C 2.163 178.148 176.094 -0.182 0.000 1.037 24 V CA 2.043 64.160 62.300 -0.306 0.000 1.029 24 V CB -0.788 30.798 31.823 -0.394 0.000 0.663 24 V HN 0.296 nan 8.190 nan 0.000 0.454 25 Q N 0.487 120.233 119.800 -0.090 0.000 2.083 25 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 25 Q C 2.336 178.321 176.000 -0.026 0.000 0.969 25 Q CA 1.470 57.248 55.803 -0.041 0.000 0.838 25 Q CB -0.592 28.133 28.738 -0.021 0.000 0.900 25 Q HN 0.683 nan 8.270 nan 0.000 0.436 26 G N 0.590 109.378 108.800 -0.021 0.000 2.527 26 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 26 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 26 G C 1.281 176.211 174.900 0.051 0.000 1.117 26 G CA 0.462 45.568 45.100 0.009 0.000 0.759 26 G HN 0.242 nan 8.290 nan 0.000 0.556 27 I N -0.059 120.451 120.570 -0.101 0.000 2.729 27 I HA 0.107 4.277 4.170 -0.001 0.000 0.256 27 I C 2.810 179.003 176.117 0.126 0.000 1.115 27 I CA 0.697 61.914 61.300 -0.138 0.000 1.446 27 I CB -0.062 37.576 38.000 -0.604 0.000 1.176 27 I HN 0.200 nan 8.210 nan 0.000 0.446 28 G N 0.888 109.704 108.800 0.027 0.000 2.527 28 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 28 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 28 G C 0.298 175.240 174.900 0.070 0.000 1.117 28 G CA 1.191 46.327 45.100 0.061 0.000 0.759 28 G HN 0.614 nan 8.290 nan 0.000 0.556 29 D N -3.087 117.354 120.400 0.068 0.000 2.908 29 D HA 0.309 4.948 4.640 -0.001 0.000 0.361 29 D C 1.379 177.671 176.300 -0.013 0.000 1.416 29 D CA -0.138 53.880 54.000 0.029 0.000 0.796 29 D CB -0.301 40.507 40.800 0.013 0.000 1.185 29 D HN 0.100 nan 8.370 nan 0.000 0.451 30 G N 0.779 109.545 108.800 -0.057 0.000 2.296 30 G HA2 -0.469 3.491 3.960 -0.001 0.000 0.284 30 G HA3 -0.469 3.491 3.960 -0.001 0.000 0.284 30 G C 1.329 176.033 174.900 -0.328 0.000 1.014 30 G CA 1.882 46.752 45.100 -0.383 0.000 0.686 30 G HN 0.684 nan 8.290 nan 0.000 0.540 31 T N -2.068 112.414 114.554 -0.120 0.000 2.851 31 T HA 0.158 4.508 4.350 -0.001 0.000 0.262 31 T C 1.447 176.099 174.700 -0.080 0.000 1.043 31 T CA 0.780 62.828 62.100 -0.086 0.000 1.140 31 T CB -0.062 68.790 68.868 -0.026 0.000 0.872 31 T HN 1.097 nan 8.240 nan 0.000 0.446 32 L N 4.272 125.497 121.223 0.003 0.000 2.822 32 L HA 0.149 4.489 4.340 -0.001 0.000 0.288 32 L C -2.398 174.460 176.870 -0.020 0.000 1.182 32 L CA -1.247 53.595 54.840 0.004 0.000 0.936 32 L CB -0.707 41.341 42.059 -0.020 0.000 1.269 32 L HN 0.064 nan 8.230 nan 0.000 0.476 33 P HA -0.122 nan 4.420 nan 0.000 0.268 33 P C 0.738 178.039 177.300 0.002 0.000 1.189 33 P CA 0.150 63.213 63.100 -0.062 0.000 0.771 33 P CB 0.498 32.147 31.700 -0.085 0.000 0.822 34 I N 3.100 123.663 120.570 -0.011 0.000 2.162 34 I HA -0.200 3.969 4.170 -0.001 0.000 0.238 34 I C 1.888 178.096 176.117 0.152 0.000 1.076 34 I CA 1.654 62.993 61.300 0.066 0.000 1.353 34 I CB -0.887 37.118 38.000 0.008 0.000 1.063 34 I HN 0.508 nan 8.210 nan 0.000 0.408 35 D N 0.869 121.326 120.400 0.095 0.000 2.170 35 D HA -0.320 4.319 4.640 -0.001 0.000 0.193 35 D C 2.039 178.426 176.300 0.145 0.000 1.004 35 D CA 1.791 55.855 54.000 0.108 0.000 0.860 35 D CB -0.680 40.154 40.800 0.056 0.000 0.931 35 D HN 0.447 nan 8.370 nan 0.000 0.448 36 R N -0.373 120.199 120.500 0.120 0.000 2.075 36 R HA -0.095 4.244 4.340 -0.001 0.000 0.230 36 R C 2.565 179.062 176.300 0.327 0.000 1.140 36 R CA 1.379 57.575 56.100 0.160 0.000 0.928 36 R CB -0.955 29.399 30.300 0.090 0.000 0.834 36 R HN 0.201 nan 8.270 nan 0.000 0.429 37 F N 2.717 122.795 119.950 0.213 0.000 2.176 37 F HA -0.316 4.210 4.527 -0.001 0.000 0.301 37 F C 2.364 178.316 175.800 0.253 0.000 1.071 37 F CA 1.627 59.750 58.000 0.205 0.000 1.289 37 F CB -0.081 38.912 39.000 -0.012 0.000 1.028 37 F HN -0.122 nan 8.300 nan 0.000 0.494 38 K N -0.133 120.389 120.400 0.203 0.000 1.991 38 K HA -0.292 4.028 4.320 -0.001 0.000 0.212 38 K C 2.204 178.837 176.600 0.055 0.000 1.049 38 K CA 2.126 58.487 56.287 0.123 0.000 0.932 38 K CB -1.380 31.230 32.500 0.184 0.000 0.717 38 K HN 0.446 nan 8.250 nan 0.000 0.441 39 Y N 0.625 120.925 120.300 0.001 0.000 2.096 39 Y HA -0.376 4.174 4.550 -0.001 0.000 0.278 39 Y C 2.390 178.222 175.900 -0.113 0.000 1.192 39 Y CA 2.557 60.640 58.100 -0.028 0.000 1.143 39 Y CB -0.856 37.589 38.460 -0.024 0.000 0.963 39 Y HN 0.288 nan 8.280 nan 0.000 0.505 40 Y N -0.230 120.028 120.300 -0.069 0.000 2.193 40 Y HA -0.307 4.242 4.550 -0.001 0.000 0.285 40 Y C 2.226 177.941 175.900 -0.308 0.000 1.166 40 Y CA 2.011 59.944 58.100 -0.278 0.000 1.181 40 Y CB -0.795 37.487 38.460 -0.297 0.000 0.976 40 Y HN 0.050 nan 8.280 nan 0.000 0.520 41 V N 0.589 120.311 119.914 -0.321 0.000 2.216 41 V HA -0.358 3.762 4.120 -0.001 0.000 0.243 41 V C 2.463 178.392 176.094 -0.276 0.000 1.044 41 V CA 2.311 64.435 62.300 -0.292 0.000 0.995 41 V CB -0.945 30.764 31.823 -0.191 0.000 0.633 41 V HN 0.486 nan 8.190 nan 0.000 0.446 42 L N -0.378 120.698 121.223 -0.244 0.000 2.051 42 L HA -0.286 4.054 4.340 -0.001 0.000 0.214 42 L C 2.736 179.438 176.870 -0.280 0.000 1.076 42 L CA 1.664 56.309 54.840 -0.325 0.000 0.758 42 L CB -0.863 41.037 42.059 -0.265 0.000 0.890 42 L HN 0.387 nan 8.230 nan 0.000 0.433 43 Q N 0.024 119.691 119.800 -0.221 0.000 1.917 43 Q HA -0.275 4.064 4.340 -0.001 0.000 0.205 43 Q C 1.993 178.024 176.000 0.053 0.000 0.988 43 Q CA 2.200 57.943 55.803 -0.099 0.000 0.851 43 Q CB -0.707 27.752 28.738 -0.465 0.000 0.916 43 Q HN 0.495 nan 8.270 nan 0.000 0.424 44 D N 0.119 120.404 120.400 -0.191 0.000 2.292 44 D HA -0.168 4.472 4.640 -0.001 0.000 0.205 44 D C 1.948 178.296 176.300 0.079 0.000 0.994 44 D CA 1.452 55.415 54.000 -0.061 0.000 0.897 44 D CB 0.014 40.466 40.800 -0.580 0.000 0.907 44 D HN 0.165 nan 8.370 nan 0.000 0.467 45 S N -1.402 114.300 115.700 0.003 0.000 2.335 45 S HA -0.230 4.239 4.470 -0.001 0.000 0.217 45 S C 2.002 176.652 174.600 0.082 0.000 1.032 45 S CA 1.032 59.238 58.200 0.010 0.000 0.985 45 S CB -0.894 62.251 63.200 -0.091 0.000 0.896 45 S HN 0.550 nan 8.310 nan 0.000 0.445 46 Y N 0.715 121.010 120.300 -0.009 0.000 2.193 46 Y HA -0.251 4.299 4.550 -0.001 0.000 0.285 46 Y C 2.072 178.071 175.900 0.164 0.000 1.166 46 Y CA 2.154 60.317 58.100 0.106 0.000 1.181 46 Y CB -0.801 37.866 38.460 0.344 0.000 0.976 46 Y HN 0.515 nan 8.280 nan 0.000 0.520 47 Y N 0.609 121.051 120.300 0.236 0.000 2.049 47 Y HA -0.312 4.237 4.550 -0.001 0.000 0.277 47 Y C 2.172 178.012 175.900 -0.100 0.000 1.143 47 Y CA 2.330 60.467 58.100 0.061 0.000 1.115 47 Y CB -0.793 37.655 38.460 -0.020 0.000 0.975 47 Y HN 0.161 nan 8.280 nan 0.000 0.487 48 L N -0.539 120.672 121.223 -0.021 0.000 2.081 48 L HA -0.304 4.035 4.340 -0.001 0.000 0.212 48 L C 2.321 179.112 176.870 -0.131 0.000 1.080 48 L CA 1.872 56.671 54.840 -0.069 0.000 0.754 48 L CB -1.070 41.020 42.059 0.051 0.000 0.893 48 L HN 0.313 nan 8.230 nan 0.000 0.433 49 T N -1.906 112.518 114.554 -0.217 0.000 2.684 49 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 49 T C 1.787 176.246 174.700 -0.401 0.000 1.036 49 T CA 1.421 63.335 62.100 -0.309 0.000 1.148 49 T CB -0.314 68.275 68.868 -0.466 0.000 0.863 49 T HN 0.397 nan 8.240 nan 0.000 0.436 50 H N -0.674 118.222 119.070 -0.289 0.000 2.436 50 H HA 0.117 4.673 4.556 -0.001 0.000 0.294 50 H C 2.072 177.140 175.328 -0.434 0.000 1.048 50 H CA 0.602 56.466 56.048 -0.305 0.000 1.353 50 H CB -0.530 29.007 29.762 -0.374 0.000 1.414 50 H HN 0.303 nan 8.280 nan 0.000 0.536 51 F N 1.830 121.434 119.950 -0.576 0.000 2.095 51 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 51 F C 2.575 178.179 175.800 -0.326 0.000 1.104 51 F CA 1.167 58.809 58.000 -0.596 0.000 1.232 51 F CB -0.404 38.192 39.000 -0.673 0.000 0.987 51 F HN 0.114 nan 8.300 nan 0.000 0.475 52 A N 0.087 122.810 122.820 -0.160 0.000 1.865 52 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 52 A C 2.268 179.750 177.584 -0.170 0.000 1.191 52 A CA 2.055 54.018 52.037 -0.123 0.000 0.623 52 A CB -0.826 18.157 19.000 -0.028 0.000 0.826 52 A HN 0.414 nan 8.150 nan 0.000 0.444 53 K N -0.551 119.762 120.400 -0.144 0.000 2.044 53 K HA -0.144 4.176 4.320 -0.001 0.000 0.210 53 K C 1.813 178.362 176.600 -0.086 0.000 1.049 53 K CA 1.705 57.934 56.287 -0.096 0.000 0.927 53 K CB -0.465 32.099 32.500 0.106 0.000 0.713 53 K HN 0.307 nan 8.250 nan 0.000 0.443 54 V N 1.791 121.602 119.914 -0.173 0.000 2.490 54 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 54 V C 2.196 178.203 176.094 -0.144 0.000 1.061 54 V CA 1.667 63.878 62.300 -0.148 0.000 1.064 54 V CB -0.534 30.990 31.823 -0.499 0.000 0.670 54 V HN 0.374 nan 8.190 nan 0.000 0.461 55 Q N -0.170 119.461 119.800 -0.282 0.000 2.119 55 Q HA -0.144 4.195 4.340 -0.001 0.000 0.201 55 Q C 2.495 178.458 176.000 -0.062 0.000 0.972 55 Q CA 1.765 57.458 55.803 -0.185 0.000 0.847 55 Q CB -0.311 28.312 28.738 -0.191 0.000 0.903 55 Q HN 0.617 nan 8.270 nan 0.000 0.433 56 S N 0.842 116.477 115.700 -0.109 0.000 2.368 56 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 56 S C 1.632 176.173 174.600 -0.100 0.000 1.030 56 S CA 1.093 59.207 58.200 -0.143 0.000 0.999 56 S CB -0.369 62.681 63.200 -0.250 0.000 0.844 56 S HN 0.290 nan 8.310 nan 0.000 0.459 57 F N 1.798 121.753 119.950 0.009 0.000 2.126 57 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 57 F C 2.717 178.648 175.800 0.218 0.000 1.096 57 F CA 0.934 59.000 58.000 0.110 0.000 1.255 57 F CB -0.739 38.340 39.000 0.133 0.000 0.997 57 F HN 0.333 nan 8.300 nan 0.000 0.479 58 G N -0.687 108.322 108.800 0.348 0.000 2.432 58 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 58 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 58 G C 1.782 176.904 174.900 0.370 0.000 1.135 58 G CA 0.750 46.091 45.100 0.402 0.000 0.767 58 G HN 0.453 nan 8.290 nan 0.000 0.550 59 A N 1.340 124.251 122.820 0.153 0.000 1.855 59 A HA 0.323 4.642 4.320 -0.001 0.000 0.215 59 A C 2.778 180.345 177.584 -0.029 0.000 1.191 59 A CA 2.087 54.132 52.037 0.014 0.000 0.613 59 A CB -0.862 18.109 19.000 -0.049 0.000 0.829 59 A HN 0.806 nan 8.150 nan 0.000 0.442 60 A N -2.388 120.403 122.820 -0.048 0.000 2.178 60 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 60 A C 1.761 179.172 177.584 -0.288 0.000 1.157 60 A CA 1.361 53.291 52.037 -0.178 0.000 0.689 60 A CB -0.597 18.262 19.000 -0.234 0.000 0.787 60 A HN 0.602 nan 8.150 nan 0.000 0.465 61 Y N -0.889 119.464 120.300 0.089 0.000 2.458 61 Y HA 0.482 5.031 4.550 -0.001 0.000 0.254 61 Y C 1.592 177.501 175.900 0.014 0.000 1.120 61 Y CA -0.479 57.681 58.100 0.098 0.000 1.282 61 Y CB -0.225 38.347 38.460 0.186 0.000 1.109 61 Y HN 0.288 nan 8.280 nan 0.000 0.526 62 A N 0.493 123.294 122.820 -0.033 0.000 2.547 62 A HA 0.015 4.334 4.320 -0.001 0.000 0.233 62 A C 1.241 178.706 177.584 -0.198 0.000 1.067 62 A CA 0.002 51.818 52.037 -0.369 0.000 0.763 62 A CB 0.379 19.089 19.000 -0.483 0.000 1.007 62 A HN 0.289 nan 8.150 nan 0.000 0.506 63 K N 0.397 120.666 120.400 -0.218 0.000 2.426 63 K HA 0.069 4.389 4.320 -0.001 0.000 0.193 63 K C -0.000 176.542 176.600 -0.096 0.000 1.028 63 K CA 1.078 57.302 56.287 -0.105 0.000 1.047 63 K CB 0.236 32.696 32.500 -0.067 0.000 0.821 63 K HN 0.880 nan 8.250 nan 0.000 0.513 64 D N -1.261 119.060 120.400 -0.132 0.000 2.756 64 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 64 D C 0.495 176.753 176.300 -0.071 0.000 1.186 64 D CA -0.578 53.378 54.000 -0.073 0.000 0.845 64 D CB 1.352 42.130 40.800 -0.036 0.000 1.610 64 D HN -0.150 nan 8.370 nan 0.000 0.465 65 L N 2.327 123.535 121.223 -0.025 0.000 2.127 65 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 65 L C 2.056 178.949 176.870 0.038 0.000 1.089 65 L CA 1.397 56.229 54.840 -0.013 0.000 0.757 65 L CB -0.891 41.167 42.059 -0.003 0.000 0.899 65 L HN 0.690 nan 8.230 nan 0.000 0.434 66 Y N -0.592 119.655 120.300 -0.087 0.000 2.145 66 Y HA -0.292 4.257 4.550 -0.001 0.000 0.286 66 Y C 2.206 178.041 175.900 -0.108 0.000 1.145 66 Y CA 1.804 59.854 58.100 -0.082 0.000 1.148 66 Y CB -0.154 38.264 38.460 -0.070 0.000 0.981 66 Y HN 0.199 nan 8.280 nan 0.000 0.507 67 T N -0.298 114.077 114.554 -0.298 0.000 2.821 67 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 67 T C 1.629 176.142 174.700 -0.311 0.000 1.046 67 T CA 1.767 63.590 62.100 -0.462 0.000 1.139 67 T CB -0.547 68.020 68.868 -0.502 0.000 0.871 67 T HN 0.425 nan 8.240 nan 0.000 0.454 68 T N 1.368 115.793 114.554 -0.215 0.000 2.665 68 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 68 T C 2.235 176.859 174.700 -0.128 0.000 1.035 68 T CA 1.504 63.512 62.100 -0.154 0.000 1.151 68 T CB -0.946 67.857 68.868 -0.108 0.000 0.862 68 T HN 0.536 nan 8.240 nan 0.000 0.438 69 G N 2.359 111.106 108.800 -0.089 0.000 2.446 69 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 69 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 69 G C 1.090 175.929 174.900 -0.102 0.000 1.168 69 G CA 0.316 45.388 45.100 -0.047 0.000 0.771 69 G HN 0.286 nan 8.290 nan 0.000 0.551 73 S N 0.074 115.758 115.700 -0.026 0.000 2.351 73 S HA -0.244 4.226 4.470 -0.001 0.000 0.220 73 S C 1.737 176.448 174.600 0.185 0.000 1.035 73 S CA 2.202 60.444 58.200 0.071 0.000 1.031 73 S CB -0.713 62.529 63.200 0.070 0.000 0.928 73 S HN 0.728 nan 8.310 nan 0.000 0.433 74 H N 0.629 119.720 119.070 0.034 0.000 2.319 74 H HA -0.077 4.479 4.556 -0.001 0.000 0.297 74 H C 2.545 177.927 175.328 0.089 0.000 1.097 74 H CA 0.881 56.966 56.048 0.062 0.000 1.285 74 H CB -0.339 29.465 29.762 0.069 0.000 1.368 74 H HN 0.566 nan 8.280 nan 0.000 0.495 75 A N 1.004 123.927 122.820 0.172 0.000 1.948 75 A HA -0.304 4.016 4.320 -0.001 0.000 0.220 75 A C 2.250 179.919 177.584 0.141 0.000 1.177 75 A CA 2.090 54.185 52.037 0.095 0.000 0.636 75 A CB -0.613 18.392 19.000 0.009 0.000 0.815 75 A HN 0.516 nan 8.150 nan 0.000 0.449 76 Q N -1.013 118.881 119.800 0.157 0.000 2.187 76 Q HA 0.021 4.361 4.340 -0.001 0.000 0.199 76 Q C 2.020 178.193 176.000 0.288 0.000 0.957 76 Q CA 1.106 57.036 55.803 0.212 0.000 0.857 76 Q CB -0.451 28.385 28.738 0.164 0.000 0.929 76 Q HN 0.565 nan 8.270 nan 0.000 0.453 77 G N -0.224 108.732 108.800 0.261 0.000 2.446 77 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 77 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 77 G C 1.373 176.450 174.900 0.295 0.000 1.168 77 G CA 1.305 46.582 45.100 0.295 0.000 0.771 77 G HN 0.354 nan 8.290 nan 0.000 0.551 78 T N -0.169 114.540 114.554 0.259 0.000 2.849 78 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 78 T C 1.822 176.647 174.700 0.208 0.000 1.066 78 T CA 1.348 63.592 62.100 0.240 0.000 1.130 78 T CB -0.230 68.781 68.868 0.239 0.000 0.864 78 T HN 0.426 nan 8.240 nan 0.000 0.481 79 Y N 2.085 122.459 120.300 0.122 0.000 2.114 79 Y HA -0.067 4.483 4.550 -0.001 0.000 0.284 79 Y C 2.214 178.182 175.900 0.113 0.000 1.119 79 Y CA 1.351 59.503 58.100 0.087 0.000 1.108 79 Y CB -0.647 37.851 38.460 0.062 0.000 0.995 79 Y HN 0.214 nan 8.280 nan 0.000 0.491 80 E N 0.648 120.724 120.200 -0.207 0.000 2.114 80 E HA -0.311 4.038 4.350 -0.001 0.000 0.199 80 E C 2.334 178.864 176.600 -0.116 0.000 1.008 80 E CA 1.371 57.623 56.400 -0.248 0.000 0.810 80 E CB -0.486 29.250 29.700 0.061 0.000 0.739 80 E HN 0.599 nan 8.360 nan 0.000 0.456 81 A N 1.631 124.497 122.820 0.078 0.000 1.849 81 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 81 A C 1.468 179.096 177.584 0.074 0.000 1.202 81 A CA 1.558 53.692 52.037 0.161 0.000 0.629 81 A CB -0.739 18.437 19.000 0.293 0.000 0.834 81 A HN 0.315 nan 8.150 nan 0.000 0.447 85 L N -0.032 121.335 121.223 0.241 0.000 2.610 85 L HA 0.455 4.795 4.340 -0.001 0.000 0.232 85 L C 1.983 179.073 176.870 0.367 0.000 1.149 85 L CA 2.618 57.690 54.840 0.387 0.000 0.872 85 L CB -2.631 39.555 42.059 0.212 0.000 0.992 85 L HN 1.351 nan 8.230 nan 0.000 0.447 86 H N -2.173 117.029 119.070 0.221 0.000 2.652 86 H HA 0.623 5.179 4.556 -0.001 0.000 0.274 86 H C 2.251 177.668 175.328 0.148 0.000 1.021 86 H CA 1.606 57.752 56.048 0.164 0.000 1.187 86 H CB -0.033 29.775 29.762 0.077 0.000 1.505 86 H HN 0.747 nan 8.280 nan 0.000 0.530 87 R N 1.001 121.594 120.500 0.155 0.000 2.121 87 R HA 0.074 4.413 4.340 -0.001 0.000 0.206 87 R C 2.094 178.442 176.300 0.081 0.000 1.094 87 R CA 1.149 57.304 56.100 0.093 0.000 1.055 87 R CB -0.630 29.702 30.300 0.054 0.000 0.964 87 R HN 0.755 nan 8.270 nan 0.000 0.473 88 E N 0.215 120.462 120.200 0.078 0.000 2.014 88 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 88 E C 1.314 177.869 176.600 -0.076 0.000 0.980 88 E CA 0.927 57.270 56.400 -0.094 0.000 0.807 88 E CB -0.327 29.174 29.700 -0.331 0.000 0.770 88 E HN 0.474 nan 8.360 nan 0.000 0.451 89 F N 1.369 121.422 119.950 0.171 0.000 2.772 89 F HA 0.252 4.778 4.527 -0.001 0.000 0.302 89 F C 1.861 177.767 175.800 0.177 0.000 1.225 89 F CA 0.349 58.489 58.000 0.232 0.000 1.429 89 F CB -0.258 38.972 39.000 0.383 0.000 1.104 89 F HN 0.135 nan 8.300 nan 0.000 0.550 90 A N 0.516 123.489 122.820 0.255 0.000 1.871 90 A HA 0.097 4.416 4.320 -0.001 0.000 0.211 90 A C 2.235 179.896 177.584 0.128 0.000 1.207 90 A CA 1.191 53.331 52.037 0.172 0.000 0.620 90 A CB -0.975 18.099 19.000 0.124 0.000 0.860 90 A HN 0.311 nan 8.150 nan 0.000 0.450 91 E N 0.064 120.319 120.200 0.091 0.000 2.107 91 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 91 E C 1.669 178.312 176.600 0.072 0.000 0.982 91 E CA 1.263 57.701 56.400 0.063 0.000 0.809 91 E CB -0.811 28.907 29.700 0.031 0.000 0.756 91 E HN 0.557 nan 8.360 nan 0.000 0.459 92 L N -0.803 120.469 121.223 0.082 0.000 2.627 92 L HA 0.264 4.603 4.340 -0.001 0.000 0.232 92 L C 1.454 178.426 176.870 0.171 0.000 1.150 92 L CA 0.111 55.008 54.840 0.095 0.000 0.917 92 L CB 0.577 42.662 42.059 0.044 0.000 1.104 92 L HN 0.223 nan 8.230 nan 0.000 0.445 93 L N -1.550 119.789 121.223 0.194 0.000 3.327 93 L HA 0.315 4.654 4.340 -0.001 0.000 0.299 93 L C 1.227 178.192 176.870 0.159 0.000 1.201 93 L CA 1.245 56.222 54.840 0.228 0.000 1.059 93 L CB -0.070 42.192 42.059 0.337 0.000 1.488 93 L HN 0.229 nan 8.230 nan 0.000 0.609 94 E N 0.178 120.452 120.200 0.124 0.000 3.141 94 E HA -0.359 3.991 4.350 -0.001 0.000 0.398 94 E C 1.148 177.801 176.600 0.088 0.000 1.504 94 E CA 2.629 59.084 56.400 0.092 0.000 1.266 94 E CB -1.582 28.167 29.700 0.081 0.000 1.586 94 E HN 0.393 nan 8.360 nan 0.000 0.497 95 I N -2.411 118.208 120.570 0.082 0.000 1.879 95 I HA -0.108 4.061 4.170 -0.001 0.000 0.302 95 I C 0.789 176.941 176.117 0.058 0.000 3.130 95 I CA 2.725 64.067 61.300 0.071 0.000 1.035 95 I CB -1.656 36.382 38.000 0.063 0.000 2.527 95 I HN 2.647 nan 8.210 nan 0.000 0.680 96 S N -0.792 114.937 115.700 0.049 0.000 2.479 96 S HA 0.277 4.746 4.470 -0.001 0.000 0.348 96 S C -0.155 174.467 174.600 0.037 0.000 0.683 96 S CA 0.698 58.924 58.200 0.042 0.000 1.479 96 S CB 0.237 63.463 63.200 0.043 0.000 1.785 96 S HN 1.587 nan 8.310 nan 0.000 0.412 97 E N -0.105 120.116 120.200 0.035 0.000 2.415 97 E HA 0.285 4.634 4.350 -0.001 0.000 0.197 97 E C 1.593 178.216 176.600 0.040 0.000 1.007 97 E CA 1.251 57.670 56.400 0.032 0.000 0.890 97 E CB -0.506 29.212 29.700 0.029 0.000 0.891 97 E HN 0.777 nan 8.360 nan 0.000 0.496 98 E N 0.985 121.210 120.200 0.041 0.000 2.051 98 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 98 E C 2.104 178.738 176.600 0.057 0.000 0.991 98 E CA 1.990 58.417 56.400 0.044 0.000 0.799 98 E CB -0.145 29.579 29.700 0.041 0.000 0.748 98 E HN 0.549 nan 8.360 nan 0.000 0.449 99 E N -0.594 119.643 120.200 0.063 0.000 2.485 99 E HA 0.114 4.463 4.350 -0.001 0.000 0.194 99 E C 1.774 178.437 176.600 0.106 0.000 1.098 99 E CA 1.061 57.512 56.400 0.086 0.000 0.878 99 E CB -0.888 28.861 29.700 0.083 0.000 0.939 99 E HN 0.391 nan 8.360 nan 0.000 0.503 100 R N -0.601 119.947 120.500 0.080 0.000 2.279 100 R HA 0.427 4.766 4.340 -0.001 0.000 0.195 100 R C 2.467 178.832 176.300 0.109 0.000 0.905 100 R CA 1.285 57.428 56.100 0.070 0.000 1.044 100 R CB -0.859 29.454 30.300 0.021 0.000 1.056 100 R HN 0.571 nan 8.270 nan 0.000 0.535 101 K N -0.063 120.390 120.400 0.089 0.000 2.305 101 K HA 0.541 4.861 4.320 -0.001 0.000 0.199 101 K C 1.924 178.575 176.600 0.084 0.000 1.047 101 K CA 1.134 57.468 56.287 0.078 0.000 0.976 101 K CB -0.051 32.481 32.500 0.053 0.000 0.765 101 K HN 0.702 nan 8.250 nan 0.000 0.474 102 A N -0.344 122.534 122.820 0.097 0.000 2.465 102 A HA 0.504 4.824 4.320 -0.001 0.000 0.255 102 A C 0.248 177.884 177.584 0.086 0.000 1.274 102 A CA -0.580 51.499 52.037 0.070 0.000 0.920 102 A CB -0.427 18.604 19.000 0.051 0.000 1.033 102 A HN 0.500 nan 8.150 nan 0.000 0.516 103 F N 1.685 121.632 119.950 -0.005 0.000 2.518 103 F HA 0.444 4.970 4.527 -0.001 0.000 0.359 103 F C -0.085 175.696 175.800 -0.031 0.000 1.118 103 F CA 0.273 58.260 58.000 -0.021 0.000 1.287 103 F CB 0.682 39.671 39.000 -0.019 0.000 1.132 103 F HN -0.099 nan 8.300 nan 0.000 0.587 104 K N 7.004 126.667 120.400 -1.227 0.000 2.553 104 K HA 0.314 4.634 4.320 -0.001 0.000 0.250 104 K C -2.854 173.031 176.600 -1.191 0.000 0.953 104 K CA -1.744 53.980 56.287 -0.939 0.000 0.800 104 K CB 1.883 34.142 32.500 -0.402 0.000 1.243 104 K HN 0.363 nan 8.250 nan 0.000 0.435 105 P HA 0.034 nan 4.420 nan 0.000 0.271 105 P C -0.017 177.204 177.300 -0.132 0.000 1.218 105 P CA -0.159 62.517 63.100 -0.707 0.000 0.780 105 P CB 0.712 31.702 31.700 -1.183 0.000 0.901 106 S N 2.543 118.148 115.700 -0.158 0.000 2.614 106 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 106 S C -1.395 172.978 174.600 -0.378 0.000 1.303 106 S CA -1.063 56.999 58.200 -0.230 0.000 1.000 106 S CB 0.079 63.159 63.200 -0.201 0.000 0.935 106 S HN 0.340 nan 8.310 nan 0.000 0.551 107 P HA -0.156 nan 4.420 nan 0.000 0.216 107 P C 1.361 178.521 177.300 -0.233 0.000 1.154 107 P CA 1.720 64.236 63.100 -0.974 0.000 0.865 107 P CB -0.663 30.401 31.700 -1.061 0.000 0.789 108 T N 0.495 114.950 114.554 -0.166 0.000 2.643 108 T HA -0.110 4.240 4.350 -0.001 0.000 0.264 108 T C 2.148 176.949 174.700 0.168 0.000 1.045 108 T CA 1.893 64.009 62.100 0.027 0.000 1.155 108 T CB -1.114 67.740 68.868 -0.023 0.000 0.863 108 T HN 0.098 nan 8.240 nan 0.000 0.420 109 A N 0.640 123.581 122.820 0.202 0.000 1.917 109 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 109 A C 2.139 179.960 177.584 0.395 0.000 1.182 109 A CA 1.946 54.248 52.037 0.442 0.000 0.633 109 A CB -1.204 18.009 19.000 0.355 0.000 0.819 109 A HN 0.580 nan 8.150 nan 0.000 0.448 110 Y N 1.423 121.845 120.300 0.203 0.000 2.145 110 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 110 Y C 2.853 178.828 175.900 0.125 0.000 1.145 110 Y CA 1.876 60.112 58.100 0.227 0.000 1.148 110 Y CB -0.366 38.265 38.460 0.284 0.000 0.981 110 Y HN 0.343 nan 8.280 nan 0.000 0.507 111 S N -0.477 115.291 115.700 0.114 0.000 2.356 111 S HA -0.223 4.246 4.470 -0.001 0.000 0.223 111 S C 1.749 176.110 174.600 -0.398 0.000 1.032 111 S CA 1.272 59.438 58.200 -0.057 0.000 1.005 111 S CB -0.996 62.266 63.200 0.103 0.000 0.867 111 S HN 0.583 nan 8.310 nan 0.000 0.449 112 Y N 3.290 123.145 120.300 -0.741 0.000 2.053 112 Y HA -0.248 4.301 4.550 -0.001 0.000 0.277 112 Y C 2.953 178.647 175.900 -0.344 0.000 1.159 112 Y CA 1.796 59.399 58.100 -0.829 0.000 1.125 112 Y CB -1.534 36.705 38.460 -0.367 0.000 0.969 112 Y HN 0.456 nan 8.280 nan 0.000 0.492 113 T N -2.893 111.561 114.554 -0.168 0.000 2.833 113 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 113 T C 2.197 176.747 174.700 -0.250 0.000 1.054 113 T CA 1.611 63.523 62.100 -0.314 0.000 1.135 113 T CB -0.830 67.876 68.868 -0.270 0.000 0.869 113 T HN 0.251 nan 8.240 nan 0.000 0.466 114 S N 0.502 116.059 115.700 -0.238 0.000 2.402 114 S HA -0.002 4.467 4.470 -0.001 0.000 0.229 114 S C 1.028 175.597 174.600 -0.050 0.000 1.021 114 S CA 0.637 58.738 58.200 -0.164 0.000 0.974 114 S CB -0.524 62.545 63.200 -0.217 0.000 0.800 114 S HN 0.866 nan 8.310 nan 0.000 0.484 118 R N 1.226 121.668 120.500 -0.096 0.000 2.096 118 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 118 R C 1.994 178.204 176.300 -0.150 0.000 1.127 118 R CA 2.083 58.126 56.100 -0.095 0.000 0.968 118 R CB -0.046 30.235 30.300 -0.031 0.000 0.861 118 R HN 0.401 nan 8.270 nan 0.000 0.440 119 S N -0.288 115.276 115.700 -0.226 0.000 2.383 119 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 119 S C 2.061 176.517 174.600 -0.239 0.000 1.026 119 S CA 1.208 59.281 58.200 -0.213 0.000 0.981 119 S CB -0.548 62.502 63.200 -0.249 0.000 0.818 119 S HN 0.149 nan 8.310 nan 0.000 0.472 120 V N 1.888 121.629 119.914 -0.288 0.000 2.317 120 V HA -0.194 3.926 4.120 -0.001 0.000 0.251 120 V C 2.533 178.403 176.094 -0.372 0.000 1.065 120 V CA 1.785 63.859 62.300 -0.378 0.000 1.049 120 V CB -0.985 30.484 31.823 -0.590 0.000 0.651 120 V HN 0.375 nan 8.190 nan 0.000 0.450 121 L N 1.004 122.068 121.223 -0.264 0.000 2.079 121 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 121 L C 2.784 179.541 176.870 -0.189 0.000 1.081 121 L CA 2.359 57.084 54.840 -0.192 0.000 0.752 121 L CB -1.088 40.898 42.059 -0.123 0.000 0.896 121 L HN 0.620 nan 8.230 nan 0.000 0.433 122 S N -0.738 114.847 115.700 -0.192 0.000 2.402 122 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 122 S C 1.835 176.304 174.600 -0.219 0.000 1.030 122 S CA 1.150 59.254 58.200 -0.160 0.000 1.003 122 S CB -0.781 62.341 63.200 -0.130 0.000 0.813 122 S HN 0.639 nan 8.310 nan 0.000 0.477 123 G N 1.360 109.909 108.800 -0.419 0.000 2.179 123 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 123 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 123 G C -0.100 174.527 174.900 -0.455 0.000 0.977 123 G CA 0.219 44.940 45.100 -0.632 0.000 0.641 123 G HN 0.778 nan 8.290 nan 0.000 0.533 124 N N -0.152 118.381 118.700 -0.279 0.000 2.419 124 N HA 0.423 5.162 4.740 -0.001 0.000 0.277 124 N C 1.051 176.545 175.510 -0.026 0.000 1.006 124 N CA -0.450 52.548 53.050 -0.086 0.000 0.923 124 N CB 0.894 39.353 38.487 -0.046 0.000 1.140 124 N HN 0.023 nan 8.380 nan 0.000 0.488 125 F N 4.827 124.764 119.950 -0.022 0.000 2.095 125 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 125 F C 2.070 177.898 175.800 0.047 0.000 1.104 125 F CA 2.025 60.045 58.000 0.034 0.000 1.232 125 F CB -0.423 38.614 39.000 0.062 0.000 0.987 125 F HN 0.663 nan 8.300 nan 0.000 0.475 126 A N 0.362 123.175 122.820 -0.011 0.000 1.849 126 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 126 A C 2.159 179.725 177.584 -0.030 0.000 1.202 126 A CA 2.151 54.161 52.037 -0.044 0.000 0.629 126 A CB -1.253 17.779 19.000 0.053 0.000 0.834 126 A HN 0.567 nan 8.150 nan 0.000 0.447 127 E N -0.535 119.662 120.200 -0.005 0.000 2.097 127 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 127 E C 1.948 178.520 176.600 -0.047 0.000 1.000 127 E CA 1.447 57.858 56.400 0.018 0.000 0.804 127 E CB -0.372 29.320 29.700 -0.013 0.000 0.740 127 E HN 0.724 nan 8.360 nan 0.000 0.454 128 I N 0.534 121.015 120.570 -0.148 0.000 2.179 128 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 128 I C 2.494 178.488 176.117 -0.206 0.000 1.088 128 I CA 0.540 61.723 61.300 -0.195 0.000 1.357 128 I CB -0.172 37.711 38.000 -0.195 0.000 1.051 128 I HN 0.142 nan 8.210 nan 0.000 0.409 129 L N 1.365 122.397 121.223 -0.317 0.000 2.083 129 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 129 L C 2.559 179.412 176.870 -0.029 0.000 1.083 129 L CA 2.052 56.741 54.840 -0.251 0.000 0.752 129 L CB -0.792 41.007 42.059 -0.435 0.000 0.899 129 L HN 0.190 nan 8.230 nan 0.000 0.433 130 A N -0.467 122.425 122.820 0.119 0.000 1.978 130 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 130 A C 2.372 180.044 177.584 0.146 0.000 1.170 130 A CA 1.728 53.913 52.037 0.246 0.000 0.636 130 A CB -1.079 18.219 19.000 0.497 0.000 0.810 130 A HN 0.575 nan 8.150 nan 0.000 0.448 131 A N -1.165 121.693 122.820 0.063 0.000 2.168 131 A HA 0.269 4.588 4.320 -0.001 0.000 0.215 131 A C 1.931 179.538 177.584 0.038 0.000 1.152 131 A CA 1.073 53.133 52.037 0.039 0.000 0.716 131 A CB -0.323 18.570 19.000 -0.177 0.000 0.794 131 A HN 0.468 nan 8.150 nan 0.000 0.465 132 L N -1.727 119.513 121.223 0.027 0.000 2.425 132 L HA 0.096 4.435 4.340 -0.001 0.000 0.215 132 L C 2.182 179.217 176.870 0.276 0.000 1.065 132 L CA -0.013 54.899 54.840 0.121 0.000 0.842 132 L CB -0.323 41.753 42.059 0.028 0.000 1.033 132 L HN 0.321 nan 8.230 nan 0.000 0.474 133 L N 1.350 122.694 121.223 0.202 0.000 1.978 133 L HA -0.176 4.163 4.340 -0.001 0.000 0.218 133 L C -0.437 176.640 176.870 0.345 0.000 1.075 133 L CA 2.550 57.555 54.840 0.275 0.000 0.767 133 L CB -1.557 40.531 42.059 0.047 0.000 0.890 133 L HN 0.052 nan 8.230 nan 0.000 0.434 134 P HA -0.230 nan 4.420 nan 0.000 0.215 134 P C 2.160 179.505 177.300 0.074 0.000 1.163 134 P CA 2.100 65.199 63.100 -0.002 0.000 0.894 134 P CB -0.300 31.166 31.700 -0.391 0.000 0.791 135 C N -2.285 117.011 119.300 -0.007 0.000 2.385 135 C HA -0.239 4.220 4.460 -0.001 0.000 0.275 135 C C 2.328 177.227 174.990 -0.152 0.000 1.207 135 C CA 1.033 59.910 59.018 -0.236 0.000 1.760 135 C CB -1.954 25.480 27.740 -0.511 0.000 2.051 135 C HN 0.101 nan 8.230 nan 0.000 0.467 136 Y N -0.441 119.874 120.300 0.025 0.000 2.181 136 Y HA -0.126 4.423 4.550 -0.001 0.000 0.253 136 Y C 2.389 178.481 175.900 0.319 0.000 1.066 136 Y CA 2.345 60.473 58.100 0.047 0.000 1.060 136 Y CB -1.562 36.900 38.460 0.004 0.000 1.002 136 Y HN 0.459 nan 8.280 nan 0.000 0.475 137 W N 0.865 122.412 121.300 0.411 0.000 2.269 137 W HA -0.337 4.323 4.660 -0.001 0.000 0.336 137 W C 2.401 179.231 176.519 0.518 0.000 1.333 137 W CA 2.235 59.887 57.345 0.512 0.000 1.299 137 W CB -1.243 28.593 29.460 0.625 0.000 1.126 137 W HN 0.300 nan 8.180 nan 0.000 0.474 138 L N -0.612 120.863 121.223 0.420 0.000 2.456 138 L HA -0.199 4.140 4.340 -0.001 0.000 0.224 138 L C 2.095 179.082 176.870 0.194 0.000 1.148 138 L CA 1.269 55.999 54.840 -0.183 0.000 0.825 138 L CB -0.590 40.950 42.059 -0.865 0.000 0.937 138 L HN -0.058 nan 8.230 nan 0.000 0.450 139 Y N -2.174 118.258 120.300 0.220 0.000 2.389 139 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 139 Y C 2.165 178.256 175.900 0.319 0.000 1.117 139 Y CA 1.039 59.248 58.100 0.182 0.000 1.195 139 Y CB -0.441 38.010 38.460 -0.015 0.000 1.076 139 Y HN 0.299 nan 8.280 nan 0.000 0.548 140 Y N 1.221 121.918 120.300 0.661 0.000 2.070 140 Y HA -0.233 4.317 4.550 -0.001 0.000 0.279 140 Y C 2.160 178.295 175.900 0.392 0.000 1.134 140 Y CA 2.137 60.606 58.100 0.616 0.000 1.113 140 Y CB -0.851 38.031 38.460 0.703 0.000 0.981 140 Y HN 0.132 nan 8.280 nan 0.000 0.487 141 E N -0.350 119.917 120.200 0.111 0.000 2.065 141 E HA -0.233 4.117 4.350 -0.001 0.000 0.201 141 E C 2.233 178.864 176.600 0.052 0.000 1.016 141 E CA 2.122 58.499 56.400 -0.038 0.000 0.818 141 E CB -0.393 29.471 29.700 0.273 0.000 0.749 141 E HN 0.387 nan 8.360 nan 0.000 0.453 142 V N 0.316 120.348 119.914 0.197 0.000 2.469 142 V HA -0.204 3.915 4.120 -0.001 0.000 0.251 142 V C 2.168 178.298 176.094 0.062 0.000 1.064 142 V CA 1.922 64.331 62.300 0.181 0.000 1.066 142 V CB -0.573 31.326 31.823 0.127 0.000 0.667 142 V HN 0.418 nan 8.190 nan 0.000 0.461 143 G N -1.271 107.552 108.800 0.038 0.000 2.551 143 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 143 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 143 G C 1.406 176.288 174.900 -0.029 0.000 1.137 143 G CA 0.474 45.578 45.100 0.007 0.000 0.798 143 G HN 0.553 nan 8.290 nan 0.000 0.536 144 E N 0.557 120.704 120.200 -0.088 0.000 2.418 144 E HA -0.021 4.328 4.350 -0.001 0.000 0.197 144 E C 1.820 178.278 176.600 -0.236 0.000 1.026 144 E CA 0.601 56.889 56.400 -0.187 0.000 0.862 144 E CB 0.067 29.527 29.700 -0.399 0.000 0.799 144 E HN 0.447 nan 8.360 nan 0.000 0.518 145 K N -0.629 119.665 120.400 -0.176 0.000 2.391 145 K HA 0.129 4.449 4.320 -0.001 0.000 0.197 145 K C 1.580 178.106 176.600 -0.124 0.000 1.087 145 K CA -0.055 56.130 56.287 -0.170 0.000 1.012 145 K CB 0.511 32.932 32.500 -0.131 0.000 0.925 145 K HN 0.120 nan 8.250 nan 0.000 0.547 146 L N 1.046 122.221 121.223 -0.079 0.000 2.567 146 L HA 0.089 4.428 4.340 -0.001 0.000 0.225 146 L C 1.489 178.338 176.870 -0.035 0.000 1.119 146 L CA -0.006 54.829 54.840 -0.007 0.000 0.871 146 L CB -0.010 42.090 42.059 0.068 0.000 1.036 146 L HN 0.037 nan 8.230 nan 0.000 0.459 147 L N -0.854 120.267 121.223 -0.170 0.000 2.737 147 L HA -0.073 4.267 4.340 -0.001 0.000 0.246 147 L C 1.318 178.092 176.870 -0.159 0.000 1.153 147 L CA 1.589 56.317 54.840 -0.187 0.000 0.920 147 L CB -0.866 41.038 42.059 -0.257 0.000 1.090 147 L HN 0.309 nan 8.230 nan 0.000 0.430 148 H N -4.173 114.918 119.070 0.035 0.000 2.627 148 H HA 0.211 4.767 4.556 -0.001 0.000 0.211 148 H C 1.049 176.392 175.328 0.024 0.000 0.873 148 H CA -0.227 55.837 56.048 0.025 0.000 0.969 148 H CB 0.112 29.883 29.762 0.015 0.000 1.328 148 H HN 0.192 nan 8.280 nan 0.000 0.423 149 C N 2.014 121.401 119.300 0.145 0.000 2.702 149 C HA 0.079 4.538 4.460 -0.001 0.000 0.411 149 C C 0.656 175.691 174.990 0.075 0.000 1.286 149 C CA -0.133 58.939 59.018 0.090 0.000 1.979 149 C CB -0.113 27.669 27.740 0.070 0.000 2.728 149 C HN 0.529 nan 8.230 nan 0.000 0.652 150 D N 1.800 122.231 120.400 0.051 0.000 2.453 150 D HA 0.354 4.994 4.640 -0.001 0.000 0.238 150 D C -1.105 175.208 176.300 0.023 0.000 1.088 150 D CA -1.371 52.650 54.000 0.035 0.000 0.854 150 D CB 1.076 41.886 40.800 0.016 0.000 1.076 150 D HN 0.289 nan 8.370 nan 0.000 0.533 151 P HA 0.181 nan 4.420 nan 0.000 0.213 151 P C 0.925 178.194 177.300 -0.051 0.000 1.176 151 P CA 1.636 64.740 63.100 0.007 0.000 0.894 151 P CB 0.346 32.086 31.700 0.067 0.000 0.771 152 G N -2.164 106.591 108.800 -0.074 0.000 2.255 152 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.196 152 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.196 152 G C 0.135 174.856 174.900 -0.298 0.000 0.998 152 G CA -0.359 44.644 45.100 -0.162 0.000 0.656 152 G HN 0.449 nan 8.290 nan 0.000 0.490 153 H N 1.217 120.160 119.070 -0.211 0.000 2.673 153 H HA 0.301 4.856 4.556 -0.001 0.000 0.293 153 H C -1.596 173.662 175.328 -0.117 0.000 1.065 153 H CA -1.240 54.664 56.048 -0.239 0.000 1.236 153 H CB 2.023 31.480 29.762 -0.508 0.000 1.389 153 H HN 0.024 nan 8.280 nan 0.000 0.481 154 P HA -0.277 nan 4.420 nan 0.000 0.222 154 P C 1.819 179.128 177.300 0.016 0.000 1.155 154 P CA 1.248 64.338 63.100 -0.016 0.000 0.890 154 P CB 0.415 32.082 31.700 -0.055 0.000 0.790 155 I N -2.490 118.107 120.570 0.045 0.000 2.087 155 I HA -0.363 3.806 4.170 -0.001 0.000 0.240 155 I C 2.065 178.356 176.117 0.289 0.000 1.054 155 I CA 1.949 63.302 61.300 0.088 0.000 1.311 155 I CB -0.369 37.706 38.000 0.125 0.000 1.024 155 I HN -0.099 nan 8.210 nan 0.000 0.402 156 Y N 1.757 122.002 120.300 -0.092 0.000 2.070 156 Y HA -0.305 4.245 4.550 -0.001 0.000 0.279 156 Y C 2.881 178.879 175.900 0.164 0.000 1.134 156 Y CA 1.827 59.889 58.100 -0.062 0.000 1.113 156 Y CB -1.407 36.977 38.460 -0.127 0.000 0.981 156 Y HN 0.381 nan 8.280 nan 0.000 0.487 157 Q N 0.214 120.178 119.800 0.274 0.000 2.029 157 Q HA -0.311 4.028 4.340 -0.001 0.000 0.209 157 Q C 2.047 178.150 176.000 0.172 0.000 0.999 157 Q CA 2.032 57.943 55.803 0.180 0.000 0.857 157 Q CB -0.700 28.095 28.738 0.094 0.000 0.926 157 Q HN 0.196 nan 8.270 nan 0.000 0.415 158 K N 0.614 121.095 120.400 0.135 0.000 2.286 158 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 158 K C 1.380 178.140 176.600 0.266 0.000 1.045 158 K CA 1.416 57.755 56.287 0.087 0.000 0.935 158 K CB -0.510 31.925 32.500 -0.108 0.000 0.737 158 K HN 0.471 nan 8.250 nan 0.000 0.460 159 W N 0.320 121.786 121.300 0.276 0.000 2.452 159 W HA 0.072 4.731 4.660 -0.001 0.000 0.313 159 W C 1.653 178.167 176.519 -0.009 0.000 1.176 159 W CA 1.391 58.881 57.345 0.243 0.000 1.350 159 W CB -0.344 29.256 29.460 0.233 0.000 1.148 159 W HN -0.036 nan 8.180 nan 0.000 0.498 160 I N 0.840 121.540 120.570 0.216 0.000 2.091 160 I HA -0.309 3.861 4.170 -0.001 0.000 0.239 160 I C 2.576 178.628 176.117 -0.109 0.000 1.061 160 I CA 1.859 63.178 61.300 0.030 0.000 1.317 160 I CB -1.448 36.633 38.000 0.136 0.000 1.031 160 I HN 0.220 nan 8.210 nan 0.000 0.401 161 G N 0.107 108.887 108.800 -0.034 0.000 2.507 161 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.221 161 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.221 161 G C 1.582 176.411 174.900 -0.118 0.000 1.119 161 G CA 1.648 46.722 45.100 -0.042 0.000 0.751 161 G HN 0.363 nan 8.290 nan 0.000 0.574 162 T N -0.350 114.032 114.554 -0.287 0.000 2.904 162 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 162 T C 1.678 176.042 174.700 -0.560 0.000 1.059 162 T CA 0.892 62.736 62.100 -0.428 0.000 1.137 162 T CB -0.175 68.313 68.868 -0.634 0.000 0.879 162 T HN 0.400 nan 8.240 nan 0.000 0.467 163 Y N 0.318 120.329 120.300 -0.481 0.000 2.458 163 Y HA 0.466 5.016 4.550 -0.001 0.000 0.256 163 Y C 2.251 178.019 175.900 -0.221 0.000 1.159 163 Y CA -0.987 56.590 58.100 -0.872 0.000 1.261 163 Y CB -0.219 37.619 38.460 -1.037 0.000 1.119 163 Y HN 0.224 nan 8.280 nan 0.000 0.524 164 G N -0.512 108.325 108.800 0.060 0.000 2.833 164 G HA2 0.172 4.131 3.960 -0.001 0.000 0.210 164 G HA3 0.172 4.131 3.960 -0.001 0.000 0.210 164 G C 1.156 176.217 174.900 0.269 0.000 1.139 164 G CA 0.310 45.537 45.100 0.212 0.000 0.771 164 G HN 0.415 nan 8.290 nan 0.000 0.535 165 G N 0.182 109.108 108.800 0.211 0.000 2.794 165 G HA2 0.164 4.123 3.960 -0.001 0.000 0.249 165 G HA3 0.164 4.123 3.960 -0.001 0.000 0.249 165 G C 0.239 175.313 174.900 0.289 0.000 1.236 165 G CA -0.102 45.135 45.100 0.228 0.000 0.880 165 G HN 0.100 nan 8.290 nan 0.000 0.586 166 D N -0.837 119.709 120.400 0.243 0.000 2.339 166 D HA 0.006 4.646 4.640 -0.001 0.000 0.217 166 D C 1.405 177.840 176.300 0.225 0.000 1.050 166 D CA -0.045 54.073 54.000 0.197 0.000 0.856 166 D CB 0.223 41.114 40.800 0.152 0.000 0.922 166 D HN 0.525 nan 8.370 nan 0.000 0.518 167 W N 0.769 122.130 121.300 0.103 0.000 2.423 167 W HA -0.118 4.541 4.660 -0.001 0.000 0.321 167 W C 1.878 178.462 176.519 0.108 0.000 1.180 167 W CA 0.660 58.064 57.345 0.098 0.000 1.322 167 W CB -0.895 28.641 29.460 0.127 0.000 1.174 167 W HN -0.155 nan 8.180 nan 0.000 0.470 168 F N 1.663 121.713 119.950 0.168 0.000 2.087 168 F HA -0.310 4.217 4.527 -0.001 0.000 0.299 168 F C 2.830 178.487 175.800 -0.238 0.000 1.100 168 F CA 2.928 60.912 58.000 -0.027 0.000 1.226 168 F CB -0.961 38.181 39.000 0.237 0.000 0.983 168 F HN -0.091 nan 8.300 nan 0.000 0.479 169 R N 0.108 120.514 120.500 -0.157 0.000 2.094 169 R HA -0.252 4.088 4.340 -0.001 0.000 0.239 169 R C 2.297 178.356 176.300 -0.402 0.000 1.137 169 R CA 2.262 58.029 56.100 -0.554 0.000 0.943 169 R CB -0.521 29.562 30.300 -0.360 0.000 0.850 169 R HN 0.423 nan 8.270 nan 0.000 0.433 170 Q N -0.333 119.318 119.800 -0.249 0.000 2.047 170 Q HA -0.298 4.041 4.340 -0.001 0.000 0.211 170 Q C 2.244 178.038 176.000 -0.343 0.000 1.005 170 Q CA 2.220 57.886 55.803 -0.228 0.000 0.866 170 Q CB -0.223 28.415 28.738 -0.167 0.000 0.938 170 Q HN 0.494 nan 8.270 nan 0.000 0.414 171 Q N 0.146 119.646 119.800 -0.500 0.000 1.967 171 Q HA -0.178 4.161 4.340 -0.001 0.000 0.210 171 Q C 2.384 178.016 176.000 -0.614 0.000 1.005 171 Q CA 1.762 57.176 55.803 -0.647 0.000 0.862 171 Q CB -1.214 27.024 28.738 -0.833 0.000 0.939 171 Q HN 0.298 nan 8.270 nan 0.000 0.417 172 V N 2.063 121.602 119.914 -0.625 0.000 2.250 172 V HA -0.325 3.794 4.120 -0.001 0.000 0.253 172 V C 2.392 178.242 176.094 -0.407 0.000 1.065 172 V CA 2.455 64.457 62.300 -0.497 0.000 1.039 172 V CB -0.884 30.714 31.823 -0.374 0.000 0.647 172 V HN 0.411 nan 8.190 nan 0.000 0.446 173 E N -0.224 119.767 120.200 -0.348 0.000 2.048 173 E HA -0.339 4.010 4.350 -0.001 0.000 0.202 173 E C 2.260 178.733 176.600 -0.212 0.000 1.021 173 E CA 1.823 58.074 56.400 -0.248 0.000 0.825 173 E CB -0.296 29.299 29.700 -0.176 0.000 0.756 173 E HN 0.787 nan 8.360 nan 0.000 0.454 174 E N 0.629 120.707 120.200 -0.204 0.000 2.035 174 E HA -0.297 4.053 4.350 -0.001 0.000 0.204 174 E C 2.251 178.775 176.600 -0.127 0.000 1.025 174 E CA 1.671 57.989 56.400 -0.137 0.000 0.835 174 E CB 0.058 29.688 29.700 -0.117 0.000 0.764 174 E HN 0.157 nan 8.360 nan 0.000 0.457 175 Q N 0.219 119.887 119.800 -0.219 0.000 2.112 175 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 175 Q C 2.475 178.421 176.000 -0.090 0.000 0.987 175 Q CA 1.540 57.231 55.803 -0.186 0.000 0.858 175 Q CB -0.387 28.079 28.738 -0.454 0.000 0.905 175 Q HN 0.545 nan 8.270 nan 0.000 0.420 176 I N 1.194 121.657 120.570 -0.179 0.000 2.179 176 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 176 I C 1.961 178.085 176.117 0.013 0.000 1.088 176 I CA 1.009 62.219 61.300 -0.151 0.000 1.357 176 I CB -0.477 37.269 38.000 -0.424 0.000 1.051 176 I HN 0.221 nan 8.210 nan 0.000 0.409 177 N N 0.803 119.486 118.700 -0.028 0.000 2.106 177 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 177 N C 1.941 177.489 175.510 0.064 0.000 1.029 177 N CA 1.050 54.108 53.050 0.014 0.000 0.848 177 N CB -0.372 38.108 38.487 -0.012 0.000 1.007 177 N HN 0.310 nan 8.380 nan 0.000 0.423 178 R N 0.149 120.693 120.500 0.073 0.000 2.094 178 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 178 R C 2.122 178.529 176.300 0.177 0.000 1.137 178 R CA 1.408 57.577 56.100 0.114 0.000 0.943 178 R CB -0.534 29.847 30.300 0.135 0.000 0.850 178 R HN 0.120 nan 8.270 nan 0.000 0.433 179 F N 2.313 122.290 119.950 0.045 0.000 2.032 179 F HA -0.362 4.165 4.527 -0.001 0.000 0.297 179 F C 1.935 177.790 175.800 0.092 0.000 1.125 179 F CA 2.256 60.301 58.000 0.075 0.000 1.202 179 F CB -0.696 38.357 39.000 0.088 0.000 0.958 179 F HN 0.150 nan 8.300 nan 0.000 0.491 180 D N -0.157 120.261 120.400 0.030 0.000 2.123 180 D HA -0.227 4.413 4.640 -0.001 0.000 0.196 180 D C 2.238 178.494 176.300 -0.074 0.000 0.992 180 D CA 1.545 55.503 54.000 -0.070 0.000 0.833 180 D CB -0.482 40.338 40.800 0.034 0.000 0.954 180 D HN 0.509 nan 8.370 nan 0.000 0.455 181 E N 1.503 121.693 120.200 -0.017 0.000 2.007 181 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 181 E C 2.547 179.124 176.600 -0.038 0.000 0.999 181 E CA 0.740 57.131 56.400 -0.016 0.000 0.811 181 E CB -0.472 29.237 29.700 0.016 0.000 0.762 181 E HN 0.234 nan 8.360 nan 0.000 0.450 182 L N 1.050 122.268 121.223 -0.007 0.000 2.081 182 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 182 L C 2.842 179.646 176.870 -0.110 0.000 1.080 182 L CA 1.705 56.543 54.840 -0.003 0.000 0.754 182 L CB -0.649 41.467 42.059 0.095 0.000 0.893 182 L HN 0.214 nan 8.230 nan 0.000 0.433 183 A N 0.641 123.329 122.820 -0.221 0.000 1.834 183 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 183 A C 2.218 179.611 177.584 -0.319 0.000 1.203 183 A CA 1.853 53.674 52.037 -0.360 0.000 0.621 183 A CB -0.803 17.931 19.000 -0.443 0.000 0.841 183 A HN 0.597 nan 8.150 nan 0.000 0.446 184 E N -0.428 119.641 120.200 -0.218 0.000 2.463 184 E HA -0.180 4.170 4.350 -0.001 0.000 0.201 184 E C 0.700 177.221 176.600 -0.131 0.000 1.045 184 E CA 1.423 57.722 56.400 -0.168 0.000 0.872 184 E CB -0.426 29.217 29.700 -0.095 0.000 0.797 184 E HN 0.575 nan 8.360 nan 0.000 0.538 185 N N 0.382 119.011 118.700 -0.117 0.000 2.235 185 N HA 0.033 4.773 4.740 -0.001 0.000 0.209 185 N C -1.144 174.318 175.510 -0.080 0.000 1.122 185 N CA 0.048 53.051 53.050 -0.078 0.000 0.845 185 N CB 0.947 39.407 38.487 -0.044 0.000 1.004 185 N HN 0.199 nan 8.380 nan 0.000 0.499 186 S N -1.862 113.765 115.700 -0.121 0.000 2.595 186 S HA 0.462 4.931 4.470 -0.001 0.000 0.281 186 S C 0.177 174.700 174.600 -0.129 0.000 1.117 186 S CA -0.959 57.177 58.200 -0.106 0.000 0.873 186 S CB 1.086 64.232 63.200 -0.091 0.000 1.108 186 S HN 0.196 nan 8.310 nan 0.000 0.477 187 T N -0.053 114.448 114.554 -0.089 0.000 2.636 187 T HA 0.069 4.419 4.350 -0.001 0.000 0.348 187 T C 0.957 175.593 174.700 -0.107 0.000 1.076 187 T CA 0.134 62.185 62.100 -0.082 0.000 1.064 187 T CB -0.059 68.779 68.868 -0.049 0.000 0.995 187 T HN 0.644 nan 8.240 nan 0.000 0.547 188 E N 1.169 121.321 120.200 -0.080 0.000 2.015 188 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 188 E C 2.220 178.796 176.600 -0.040 0.000 0.991 188 E CA 1.494 57.851 56.400 -0.072 0.000 0.802 188 E CB -0.618 29.059 29.700 -0.038 0.000 0.759 188 E HN 0.792 nan 8.360 nan 0.000 0.447 189 E N 0.838 121.026 120.200 -0.020 0.000 2.086 189 E HA -0.160 4.190 4.350 -0.001 0.000 0.200 189 E C 2.235 178.840 176.600 0.008 0.000 1.012 189 E CA 1.221 57.622 56.400 0.002 0.000 0.812 189 E CB -0.572 29.128 29.700 -0.000 0.000 0.743 189 E HN 0.080 nan 8.360 nan 0.000 0.453 190 V N 0.514 120.419 119.914 -0.015 0.000 2.667 190 V HA -0.149 3.970 4.120 -0.001 0.000 0.252 190 V C 2.126 178.212 176.094 -0.014 0.000 1.065 190 V CA 1.524 63.818 62.300 -0.009 0.000 1.083 190 V CB -0.426 31.381 31.823 -0.027 0.000 0.692 190 V HN 0.153 nan 8.190 nan 0.000 0.468 191 R N 0.416 120.865 120.500 -0.085 0.000 2.062 191 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 191 R C 2.519 178.904 176.300 0.142 0.000 1.128 191 R CA 1.441 57.422 56.100 -0.198 0.000 0.960 191 R CB -0.562 29.487 30.300 -0.418 0.000 0.855 191 R HN 0.504 nan 8.270 nan 0.000 0.432 192 A N 1.492 124.387 122.820 0.124 0.000 1.902 192 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 192 A C 1.338 179.033 177.584 0.186 0.000 1.181 192 A CA 0.919 53.065 52.037 0.182 0.000 0.623 192 A CB -0.236 18.827 19.000 0.105 0.000 0.818 192 A HN 0.060 nan 8.150 nan 0.000 0.443 196 E N 1.111 121.447 120.200 0.227 0.000 2.070 196 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 196 E C 1.124 177.862 176.600 0.230 0.000 1.004 196 E CA 1.986 58.496 56.400 0.182 0.000 0.805 196 E CB -0.023 29.762 29.700 0.141 0.000 0.744 196 E HN 0.249 nan 8.360 nan 0.000 0.451 197 N N -0.188 118.688 118.700 0.294 0.000 2.166 197 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 197 N C 1.465 177.223 175.510 0.413 0.000 1.019 197 N CA 1.021 54.298 53.050 0.378 0.000 0.856 197 N CB -0.468 38.186 38.487 0.279 0.000 0.993 197 N HN 0.244 nan 8.380 nan 0.000 0.426 198 F N 1.121 121.217 119.950 0.243 0.000 2.084 198 F HA -0.165 4.361 4.527 -0.001 0.000 0.296 198 F C 2.057 177.979 175.800 0.203 0.000 1.111 198 F CA 0.997 59.132 58.000 0.224 0.000 1.224 198 F CB -0.288 38.832 39.000 0.200 0.000 0.991 198 F HN -0.193 nan 8.300 nan 0.000 0.471 199 V N 1.385 121.600 119.914 0.502 0.000 2.252 199 V HA -0.364 3.755 4.120 -0.001 0.000 0.249 199 V C 2.398 178.493 176.094 0.001 0.000 1.056 199 V CA 2.292 64.789 62.300 0.329 0.000 1.022 199 V CB -0.903 31.073 31.823 0.254 0.000 0.641 199 V HN 0.413 nan 8.190 nan 0.000 0.445 200 I N 0.360 120.875 120.570 -0.092 0.000 2.118 200 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 200 I C 2.664 178.639 176.117 -0.237 0.000 1.070 200 I CA 1.952 63.048 61.300 -0.340 0.000 1.327 200 I CB -0.600 37.119 38.000 -0.468 0.000 1.034 200 I HN 0.283 nan 8.210 nan 0.000 0.405 201 S N 0.448 116.142 115.700 -0.009 0.000 2.370 201 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 201 S C 2.203 176.709 174.600 -0.157 0.000 1.033 201 S CA 1.765 60.049 58.200 0.141 0.000 1.011 201 S CB -0.274 63.093 63.200 0.279 0.000 0.852 201 S HN 0.405 nan 8.310 nan 0.000 0.457 202 S N 0.732 116.348 115.700 -0.141 0.000 2.359 202 S HA -0.193 4.277 4.470 -0.001 0.000 0.222 202 S C 1.614 176.098 174.600 -0.193 0.000 1.038 202 S CA 1.719 59.868 58.200 -0.084 0.000 1.051 202 S CB -0.749 62.631 63.200 0.301 0.000 0.944 202 S HN 0.653 nan 8.310 nan 0.000 0.433 203 Y N 1.302 121.261 120.300 -0.569 0.000 2.062 203 Y HA -0.365 4.184 4.550 -0.001 0.000 0.276 203 Y C 2.049 177.544 175.900 -0.676 0.000 1.189 203 Y CA 1.891 59.348 58.100 -1.070 0.000 1.130 203 Y CB -0.968 36.609 38.460 -1.471 0.000 0.959 203 Y HN 0.318 nan 8.280 nan 0.000 0.499 204 Y N 0.489 120.379 120.300 -0.684 0.000 2.256 204 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 204 Y C 2.595 177.905 175.900 -0.984 0.000 1.155 204 Y CA 1.234 58.778 58.100 -0.928 0.000 1.203 204 Y CB -0.166 37.586 38.460 -1.181 0.000 0.980 204 Y HN 0.226 nan 8.280 nan 0.000 0.530 205 E N -0.502 119.248 120.200 -0.750 0.000 2.051 205 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 205 E C 1.941 178.153 176.600 -0.646 0.000 0.991 205 E CA 1.397 57.396 56.400 -0.669 0.000 0.799 205 E CB -0.748 28.679 29.700 -0.455 0.000 0.748 205 E HN 0.607 nan 8.360 nan 0.000 0.449 206 Y N 2.103 122.155 120.300 -0.413 0.000 2.274 206 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 206 Y C 2.112 177.912 175.900 -0.167 0.000 1.145 206 Y CA 1.520 59.573 58.100 -0.078 0.000 1.203 206 Y CB 0.069 38.613 38.460 0.140 0.000 0.984 206 Y HN 0.003 nan 8.280 nan 0.000 0.533 207 Q N -1.172 118.337 119.800 -0.485 0.000 2.187 207 Q HA -0.132 4.208 4.340 -0.001 0.000 0.199 207 Q C 2.155 177.951 176.000 -0.341 0.000 0.957 207 Q CA 0.921 56.446 55.803 -0.464 0.000 0.857 207 Q CB -0.781 27.673 28.738 -0.473 0.000 0.929 207 Q HN 0.535 nan 8.270 nan 0.000 0.453 208 F N 0.301 119.913 119.950 -0.563 0.000 2.126 208 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 208 F C 1.784 177.286 175.800 -0.496 0.000 1.096 208 F CA 1.199 58.892 58.000 -0.512 0.000 1.255 208 F CB -0.392 38.220 39.000 -0.647 0.000 0.997 208 F HN 0.087 nan 8.300 nan 0.000 0.479 209 W N 0.349 121.424 121.300 -0.374 0.000 2.315 209 W HA -0.078 4.581 4.660 -0.001 0.000 0.323 209 W C 2.111 178.270 176.519 -0.599 0.000 1.233 209 W CA 0.426 57.347 57.345 -0.708 0.000 1.267 209 W CB -1.360 27.368 29.460 -1.220 0.000 1.160 209 W HN 0.063 nan 8.180 nan 0.000 0.474 213 Y N 2.649 122.908 120.300 -0.069 0.000 2.053 213 Y HA -0.097 4.452 4.550 -0.001 0.000 0.277 213 Y C 1.447 177.315 175.900 -0.054 0.000 1.159 213 Y CA 2.510 60.670 58.100 0.101 0.000 1.125 213 Y CB 0.058 38.620 38.460 0.169 0.000 0.969 213 Y HN 0.413 nan 8.280 nan 0.000 0.492 214 R N 1.836 122.351 120.500 0.025 0.000 2.254 214 R HA 0.170 4.509 4.340 -0.001 0.000 0.318 214 R C -0.840 175.253 176.300 -0.345 0.000 1.031 214 R CA -0.435 55.591 56.100 -0.122 0.000 0.905 214 R CB 0.426 30.697 30.300 -0.047 0.000 1.050 214 R HN 0.225 nan 8.270 nan 0.000 0.456 215 K N 3.320 123.409 120.400 -0.518 0.000 2.146 215 K HA -0.026 4.293 4.320 -0.001 0.000 0.220 215 K C 0.118 176.352 176.600 -0.610 0.000 1.227 215 K CA 0.214 55.846 56.287 -1.091 0.000 1.185 215 K CB -0.042 31.956 32.500 -0.836 0.000 1.333 215 K HN 0.624 nan 8.250 nan 0.000 0.242 216 E N 0.998 120.960 120.200 -0.398 0.000 2.739 216 E HA -0.107 4.243 4.350 -0.001 0.000 0.278 216 E C 0.058 176.638 176.600 -0.034 0.000 0.978 216 E CA 0.276 56.592 56.400 -0.141 0.000 0.978 216 E CB 0.438 30.070 29.700 -0.114 0.000 0.982 216 E HN 0.596 nan 8.360 nan 0.000 0.469 217 G N 2.273 111.030 108.800 -0.072 0.000 2.694 217 G HA2 0.282 4.241 3.960 -0.001 0.000 0.290 217 G HA3 0.282 4.241 3.960 -0.001 0.000 0.290 217 G C -0.833 174.028 174.900 -0.066 0.000 1.386 217 G CA -0.719 44.377 45.100 -0.005 0.000 0.872 217 G HN 0.743 nan 8.290 nan 0.000 0.475 218 W N 0.039 121.312 121.300 -0.045 0.000 2.523 218 W HA 0.115 4.774 4.660 -0.001 0.000 0.278 218 W C 2.589 179.087 176.519 -0.036 0.000 1.236 218 W CA 1.097 58.413 57.345 -0.049 0.000 1.306 218 W CB 0.135 29.548 29.460 -0.078 0.000 1.101 218 W HN 0.429 nan 8.180 nan 0.000 0.577 219 S N -0.169 115.643 115.700 0.186 0.000 2.537 219 S HA -0.103 4.366 4.470 -0.001 0.000 0.240 219 S C -0.190 174.444 174.600 0.056 0.000 0.981 219 S CA 0.526 58.786 58.200 0.101 0.000 0.948 219 S CB -0.695 62.546 63.200 0.068 0.000 0.759 219 S HN 0.087 nan 8.310 nan 0.000 0.531 220 D N 2.925 123.345 120.400 0.034 0.000 2.520 220 D HA 0.445 5.085 4.640 -0.001 0.000 0.243 220 D C 0.877 177.180 176.300 0.006 0.000 1.160 220 D CA 1.196 55.197 54.000 0.000 0.000 0.877 220 D CB -0.293 40.484 40.800 -0.039 0.000 1.150 220 D HN 0.429 nan 8.370 nan 0.000 0.494 221 S N 0.000 115.704 115.700 0.006 0.000 2.498 221 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 221 S CA 0.000 58.206 58.200 0.010 0.000 1.107 221 S CB 0.000 nan 63.200 nan 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517