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 2d2z_1_A DATA FIRST_RESID 16 DATA SEQUENCE EPLIELFVKA GSDGESIGNC PFSQRLFMIL WLKGVVFSVT TVDLKRXXXX DATA SEQUENCE LQNLAPGTHP PFITFNSEVK TDVNKIEEFL EEVLCPPKYL KLSPKHPESN DATA SEQUENCE TAGMDIFAKF SAYIKNSRPE ANEALERGLL KTLQKLDEYL NSPLPXXXXX DATA SEQUENCE XXXXXXKFST RKFLDGNEMT LADCNLLPKL HIVKVVAKKY RNFDIPKEMT DATA SEQUENCE GIWRYLTNAY SRDEFTNTCP SDKEVEIAYS DVAKRLTK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.602 176.600 0.003 0.000 1.382 16 E CA 0.000 56.434 56.400 0.056 0.000 0.976 16 E CB 0.000 29.747 29.700 0.079 0.000 0.812 17 P HA 0.179 nan 4.420 nan 0.000 0.270 17 P C -0.745 176.438 177.300 -0.194 0.000 1.223 17 P CA -0.161 62.822 63.100 -0.196 0.000 0.785 17 P CB 0.574 32.066 31.700 -0.348 0.000 0.923 18 L N 2.751 123.817 121.223 -0.261 0.000 2.261 18 L HA 0.341 4.685 4.340 0.006 0.000 0.289 18 L C -0.706 176.070 176.870 -0.157 0.000 1.059 18 L CA -0.320 54.429 54.840 -0.151 0.000 0.816 18 L CB -0.172 41.826 42.059 -0.102 0.000 1.191 18 L HN 0.207 nan 8.230 nan 0.000 0.431 19 I N 4.653 125.207 120.570 -0.027 0.000 2.436 19 I HA 0.417 4.591 4.170 0.006 0.000 0.289 19 I C -0.285 175.895 176.117 0.105 0.000 1.010 19 I CA -0.224 61.131 61.300 0.092 0.000 1.098 19 I CB 1.862 39.978 38.000 0.194 0.000 1.266 19 I HN 0.546 nan 8.210 nan 0.000 0.434 20 E N 5.716 125.967 120.200 0.085 0.000 2.191 20 E HA 0.493 4.846 4.350 0.006 0.000 0.263 20 E C -1.614 174.889 176.600 -0.162 0.000 0.881 20 E CA -0.912 55.440 56.400 -0.080 0.000 0.757 20 E CB 1.683 31.315 29.700 -0.114 0.000 1.147 20 E HN 0.455 nan 8.360 nan 0.000 0.414 21 L N 5.303 126.361 121.223 -0.274 0.000 2.275 21 L HA 0.468 4.811 4.340 0.006 0.000 0.288 21 L C -1.660 174.871 176.870 -0.565 0.000 1.046 21 L CA -0.058 54.613 54.840 -0.280 0.000 0.805 21 L CB 0.500 42.420 42.059 -0.230 0.000 1.193 21 L HN 0.449 nan 8.230 nan 0.000 0.426 22 F N 5.879 125.626 119.950 -0.338 0.000 2.347 22 F HA 0.506 5.036 4.527 0.005 0.000 0.366 22 F C 0.290 175.804 175.800 -0.477 0.000 1.107 22 F CA -0.631 57.048 58.000 -0.534 0.000 1.058 22 F CB 1.309 39.612 39.000 -1.162 0.000 1.236 22 F HN 0.426 nan 8.300 nan 0.000 0.456 23 V N 0.137 119.953 119.914 -0.164 0.000 3.211 23 V HA 0.562 4.685 4.120 0.006 0.000 0.319 23 V C -0.193 175.881 176.094 -0.032 0.000 1.096 23 V CA -1.283 60.968 62.300 -0.082 0.000 1.029 23 V CB 1.627 33.413 31.823 -0.061 0.000 1.137 23 V HN 0.614 nan 8.190 nan 0.000 0.453 24 K N 0.940 121.354 120.400 0.022 0.000 2.218 24 K HA 0.678 5.002 4.320 0.006 0.000 0.276 24 K C -0.107 176.518 176.600 0.041 0.000 1.022 24 K CA -0.043 56.268 56.287 0.040 0.000 0.946 24 K CB 1.206 33.750 32.500 0.074 0.000 1.000 24 K HN 1.140 nan 8.250 nan 0.000 0.468 25 A N 2.704 125.545 122.820 0.035 0.000 2.295 25 A HA 0.556 4.879 4.320 0.006 0.000 0.318 25 A C 0.336 177.947 177.584 0.046 0.000 1.134 25 A CA -0.268 51.792 52.037 0.037 0.000 0.827 25 A CB 1.149 20.166 19.000 0.028 0.000 1.136 25 A HN 0.907 nan 8.150 nan 0.000 0.493 26 G N -0.126 108.705 108.800 0.052 0.000 2.546 26 G HA2 0.362 4.326 3.960 0.006 0.000 0.239 26 G HA3 0.362 4.326 3.960 0.006 0.000 0.239 26 G C 1.114 176.042 174.900 0.047 0.000 1.476 26 G CA 0.565 45.700 45.100 0.058 0.000 1.064 26 G HN 0.671 nan 8.290 nan 0.000 0.561 27 S N 0.184 115.914 115.700 0.050 0.000 2.368 27 S HA -0.121 4.353 4.470 0.006 0.000 0.225 27 S C 1.950 176.571 174.600 0.034 0.000 1.030 27 S CA 1.780 60.005 58.200 0.042 0.000 0.999 27 S CB -0.408 62.819 63.200 0.045 0.000 0.844 27 S HN 0.576 nan 8.310 nan 0.000 0.459 28 D N 0.820 121.241 120.400 0.035 0.000 2.228 28 D HA 0.005 4.648 4.640 0.006 0.000 0.203 28 D C 1.698 178.014 176.300 0.026 0.000 0.988 28 D CA 1.267 55.285 54.000 0.030 0.000 0.864 28 D CB -0.541 40.278 40.800 0.031 0.000 0.928 28 D HN 0.497 nan 8.370 nan 0.000 0.469 29 G N -0.155 108.662 108.800 0.028 0.000 2.212 29 G HA2 -0.384 3.579 3.960 0.006 0.000 0.266 29 G HA3 -0.384 3.579 3.960 0.006 0.000 0.266 29 G C 0.689 175.603 174.900 0.023 0.000 0.978 29 G CA 0.613 45.728 45.100 0.024 0.000 0.632 29 G HN 0.480 nan 8.290 nan 0.000 0.537 30 E N -0.554 119.661 120.200 0.024 0.000 2.921 30 E HA 0.407 4.761 4.350 0.006 0.000 0.203 30 E C 0.185 176.798 176.600 0.023 0.000 0.975 30 E CA 0.482 56.894 56.400 0.021 0.000 1.225 30 E CB 1.116 30.827 29.700 0.018 0.000 1.048 30 E HN 0.267 nan 8.360 nan 0.000 0.477 31 S N 0.141 115.859 115.700 0.030 0.000 2.740 31 S HA 0.480 4.954 4.470 0.006 0.000 0.300 31 S C -0.882 173.747 174.600 0.048 0.000 1.147 31 S CA -0.725 57.498 58.200 0.039 0.000 0.871 31 S CB 0.878 64.103 63.200 0.043 0.000 1.173 31 S HN 0.059 nan 8.310 nan 0.000 0.510 32 I N 3.408 124.017 120.570 0.065 0.000 2.406 32 I HA 0.246 4.420 4.170 0.006 0.000 0.293 32 I C 1.349 177.517 176.117 0.086 0.000 1.101 32 I CA 0.141 61.490 61.300 0.083 0.000 1.334 32 I CB -0.570 37.500 38.000 0.117 0.000 1.421 32 I HN 0.714 nan 8.210 nan 0.000 0.513 33 G N 6.413 115.263 108.800 0.082 0.000 2.553 33 G HA2 0.029 3.993 3.960 0.006 0.000 0.278 33 G HA3 0.029 3.993 3.960 0.006 0.000 0.278 33 G C 0.125 175.093 174.900 0.114 0.000 1.349 33 G CA -0.586 44.568 45.100 0.091 0.000 1.037 33 G HN 0.701 nan 8.290 nan 0.000 0.508 34 N N -1.523 117.255 118.700 0.130 0.000 2.444 34 N HA 0.334 5.078 4.740 0.006 0.000 0.271 34 N C -1.443 174.158 175.510 0.151 0.000 1.069 34 N CA -0.189 52.958 53.050 0.162 0.000 0.965 34 N CB 1.099 39.714 38.487 0.213 0.000 1.092 34 N HN 0.458 nan 8.380 nan 0.000 0.476 35 C N 7.102 126.481 119.300 0.132 0.000 3.135 35 C HA 0.221 4.685 4.460 0.006 0.000 0.395 35 C C -1.987 172.999 174.990 -0.006 0.000 1.068 35 C CA -0.919 58.162 59.018 0.104 0.000 1.310 35 C CB 1.070 28.905 27.740 0.159 0.000 1.683 35 C HN 0.654 nan 8.230 nan 0.000 0.512 36 P HA 0.005 nan 4.420 nan 0.000 0.223 36 P C 1.248 178.340 177.300 -0.348 0.000 1.151 36 P CA 1.261 64.149 63.100 -0.353 0.000 0.787 36 P CB 0.029 31.349 31.700 -0.633 0.000 0.788 37 F N 0.664 120.622 119.950 0.014 0.000 2.234 37 F HA -0.021 4.509 4.527 0.005 0.000 0.296 37 F C 2.653 178.481 175.800 0.047 0.000 1.089 37 F CA 1.020 59.031 58.000 0.018 0.000 1.343 37 F CB -1.493 37.517 39.000 0.017 0.000 1.040 37 F HN -0.120 nan 8.300 nan 0.000 0.498 38 S N -0.250 115.580 115.700 0.217 0.000 2.355 38 S HA -0.261 4.212 4.470 0.006 0.000 0.222 38 S C 2.039 176.743 174.600 0.174 0.000 1.031 38 S CA 1.362 59.656 58.200 0.156 0.000 0.993 38 S CB -0.526 62.748 63.200 0.123 0.000 0.859 38 S HN 0.476 nan 8.310 nan 0.000 0.453 39 Q N 1.305 121.203 119.800 0.163 0.000 2.170 39 Q HA -0.132 4.211 4.340 0.006 0.000 0.203 39 Q C 2.305 178.397 176.000 0.154 0.000 0.976 39 Q CA 1.097 57.013 55.803 0.187 0.000 0.858 39 Q CB -0.096 28.694 28.738 0.087 0.000 0.907 39 Q HN 0.358 nan 8.270 nan 0.000 0.433 40 R N 0.264 120.825 120.500 0.101 0.000 2.070 40 R HA -0.148 4.196 4.340 0.006 0.000 0.233 40 R C 2.291 178.647 176.300 0.094 0.000 1.137 40 R CA 1.655 57.799 56.100 0.075 0.000 0.945 40 R CB -0.439 29.904 30.300 0.073 0.000 0.845 40 R HN 0.398 nan 8.270 nan 0.000 0.430 41 L N -0.162 121.127 121.223 0.110 0.000 2.042 41 L HA -0.198 4.146 4.340 0.006 0.000 0.210 41 L C 2.529 179.451 176.870 0.087 0.000 1.076 41 L CA 1.445 56.326 54.840 0.068 0.000 0.749 41 L CB -0.564 41.524 42.059 0.049 0.000 0.893 41 L HN 0.270 nan 8.230 nan 0.000 0.432 42 F N 0.269 120.201 119.950 -0.029 0.000 2.126 42 F HA -0.307 4.224 4.527 0.006 0.000 0.299 42 F C 2.578 178.427 175.800 0.082 0.000 1.096 42 F CA 1.162 59.169 58.000 0.011 0.000 1.255 42 F CB 0.100 39.167 39.000 0.111 0.000 0.997 42 F HN 0.031 nan 8.300 nan 0.000 0.479 43 M N 0.119 119.841 119.600 0.203 0.000 2.132 43 M HA -0.209 4.274 4.480 0.006 0.000 0.263 43 M C 2.065 178.413 176.300 0.081 0.000 1.065 43 M CA 1.535 56.870 55.300 0.058 0.000 1.122 43 M CB -0.412 32.165 32.600 -0.037 0.000 1.365 43 M HN 0.161 nan 8.290 nan 0.000 0.411 44 I N 0.380 120.978 120.570 0.046 0.000 2.127 44 I HA -0.335 3.838 4.170 0.006 0.000 0.241 44 I C 2.309 178.429 176.117 0.004 0.000 1.075 44 I CA 1.477 62.781 61.300 0.008 0.000 1.334 44 I CB -0.564 37.427 38.000 -0.016 0.000 1.040 44 I HN 0.283 nan 8.210 nan 0.000 0.405 45 L N -0.425 120.748 121.223 -0.083 0.000 2.012 45 L HA -0.275 4.068 4.340 0.006 0.000 0.210 45 L C 2.575 179.488 176.870 0.072 0.000 1.073 45 L CA 1.537 56.225 54.840 -0.253 0.000 0.748 45 L CB -0.734 40.708 42.059 -1.028 0.000 0.891 45 L HN 0.517 nan 8.230 nan 0.000 0.431 46 W N 0.960 122.305 121.300 0.075 0.000 2.333 46 W HA -0.220 4.444 4.660 0.006 0.000 0.316 46 W C 2.315 178.905 176.519 0.118 0.000 1.215 46 W CA 1.581 59.072 57.345 0.245 0.000 1.278 46 W CB -0.567 28.985 29.460 0.154 0.000 1.154 46 W HN 0.107 nan 8.180 nan 0.000 0.486 47 L N 0.673 122.113 121.223 0.362 0.000 2.131 47 L HA -0.233 4.110 4.340 0.006 0.000 0.210 47 L C 2.606 179.577 176.870 0.169 0.000 1.092 47 L CA 1.114 56.073 54.840 0.199 0.000 0.759 47 L CB -0.808 41.281 42.059 0.050 0.000 0.903 47 L HN -0.212 nan 8.230 nan 0.000 0.435 48 K N -0.028 120.450 120.400 0.129 0.000 2.148 48 K HA -0.062 4.262 4.320 0.006 0.000 0.204 48 K C 1.627 178.348 176.600 0.202 0.000 1.050 48 K CA 1.173 57.512 56.287 0.086 0.000 0.942 48 K CB -0.273 32.178 32.500 -0.082 0.000 0.724 48 K HN 0.452 nan 8.250 nan 0.000 0.446 49 G N 0.627 109.560 108.800 0.222 0.000 2.232 49 G HA2 -0.271 3.692 3.960 0.006 0.000 0.226 49 G HA3 -0.271 3.692 3.960 0.006 0.000 0.226 49 G C 0.358 175.403 174.900 0.242 0.000 0.996 49 G CA 0.230 45.477 45.100 0.245 0.000 0.626 49 G HN 0.258 nan 8.290 nan 0.000 0.509 50 V N -0.064 119.982 119.914 0.220 0.000 3.139 50 V HA 0.623 4.746 4.120 0.006 0.000 0.307 50 V C 1.173 177.421 176.094 0.257 0.000 1.095 50 V CA -0.383 62.043 62.300 0.209 0.000 1.160 50 V CB 1.341 33.201 31.823 0.061 0.000 1.003 50 V HN 0.719 nan 8.190 nan 0.000 0.489 51 V N 5.372 125.387 119.914 0.168 0.000 2.607 51 V HA 0.702 4.825 4.120 0.006 0.000 0.289 51 V C 0.003 176.195 176.094 0.163 0.000 1.053 51 V CA 0.096 62.430 62.300 0.056 0.000 0.996 51 V CB 0.401 32.215 31.823 -0.016 0.000 0.995 51 V HN 1.173 nan 8.190 nan 0.000 0.476 52 F N 1.013 120.919 119.950 -0.073 0.000 2.744 52 F HA 0.743 5.274 4.527 0.006 0.000 0.311 52 F C -0.477 175.245 175.800 -0.131 0.000 1.144 52 F CA -0.913 57.036 58.000 -0.085 0.000 0.938 52 F CB 1.119 40.086 39.000 -0.056 0.000 1.292 52 F HN 0.460 nan 8.300 nan 0.000 0.444 53 S N 0.749 116.411 115.700 -0.064 0.000 2.638 53 S HA 0.912 5.386 4.470 0.006 0.000 0.298 53 S C -1.294 173.207 174.600 -0.165 0.000 1.111 53 S CA -0.741 57.338 58.200 -0.201 0.000 1.027 53 S CB 1.884 64.977 63.200 -0.179 0.000 1.064 53 S HN 0.861 nan 8.310 nan 0.000 0.525 54 V N 1.644 121.406 119.914 -0.253 0.000 2.487 54 V HA 0.600 4.724 4.120 0.006 0.000 0.298 54 V C -0.521 175.395 176.094 -0.297 0.000 1.028 54 V CA -0.461 61.652 62.300 -0.312 0.000 0.860 54 V CB 1.561 33.155 31.823 -0.383 0.000 0.991 54 V HN 1.072 nan 8.190 nan 0.000 0.427 55 T N 2.716 117.042 114.554 -0.379 0.000 2.840 55 T HA 0.492 4.846 4.350 0.006 0.000 0.287 55 T C 0.176 174.796 174.700 -0.134 0.000 0.991 55 T CA -0.543 61.405 62.100 -0.254 0.000 0.964 55 T CB 1.574 70.248 68.868 -0.324 0.000 0.954 55 T HN 0.876 nan 8.240 nan 0.000 0.438 56 T N 0.038 114.561 114.554 -0.052 0.000 2.849 56 T HA 0.672 5.025 4.350 0.006 0.000 0.284 56 T C -0.217 174.505 174.700 0.037 0.000 1.004 56 T CA -0.645 61.449 62.100 -0.011 0.000 1.021 56 T CB 0.801 69.670 68.868 0.002 0.000 1.013 56 T HN 0.334 nan 8.240 nan 0.000 0.527 57 V N 0.799 120.733 119.914 0.033 0.000 2.532 57 V HA 0.529 4.653 4.120 0.006 0.000 0.294 57 V C 0.120 176.226 176.094 0.020 0.000 1.036 57 V CA -0.712 61.614 62.300 0.045 0.000 0.876 57 V CB 1.206 33.065 31.823 0.059 0.000 1.012 57 V HN 1.234 nan 8.190 nan 0.000 0.432 58 D N 3.532 123.942 120.400 0.018 0.000 2.325 58 D HA 0.449 5.093 4.640 0.006 0.000 0.251 58 D C 1.179 177.468 176.300 -0.018 0.000 1.196 58 D CA -0.182 53.820 54.000 0.004 0.000 0.866 58 D CB 1.354 nan 40.800 nan 0.000 1.101 58 D HN 0.686 nan 8.370 nan 0.000 0.476 59 L N 1.395 122.592 121.223 -0.043 0.000 2.034 59 L HA -0.135 4.208 4.340 0.006 0.000 0.217 59 L C 2.525 179.363 176.870 -0.053 0.000 1.077 59 L CA 2.280 57.067 54.840 -0.088 0.000 0.769 59 L CB -0.163 41.845 42.059 -0.086 0.000 0.890 59 L HN 0.620 nan 8.230 nan 0.000 0.435 60 K N 0.612 120.997 120.400 -0.024 0.000 2.307 60 K HA 0.581 4.905 4.320 0.006 0.000 0.240 60 K C -0.004 176.594 176.600 -0.004 0.000 1.214 60 K CA 0.567 56.847 56.287 -0.011 0.000 1.149 60 K CB -0.638 nan 32.500 nan 0.000 1.668 60 K HN 0.566 nan 8.250 nan 0.000 0.314 67 Q N 1.388 121.170 119.800 -0.031 0.000 2.279 67 Q HA 0.600 4.943 4.340 0.006 0.000 0.256 67 Q C 0.409 176.381 176.000 -0.048 0.000 0.937 67 Q CA 0.630 56.417 55.803 -0.028 0.000 0.933 67 Q CB -0.905 nan 28.738 nan 0.000 1.189 67 Q HN 1.785 nan 8.270 nan 0.000 0.417 68 N N 1.133 119.802 118.700 -0.053 0.000 2.696 68 N HA 0.012 4.755 4.740 0.006 0.000 0.271 68 N C -0.565 174.887 175.510 -0.097 0.000 1.214 68 N CA 0.665 53.678 53.050 -0.061 0.000 0.648 68 N CB -2.204 nan 38.487 nan 0.000 0.936 68 N HN 1.023 nan 8.380 nan 0.000 0.554 69 L N -0.446 120.711 121.223 -0.110 0.000 2.283 69 L HA 1.011 5.354 4.340 0.006 0.000 0.259 69 L C 1.103 177.899 176.870 -0.124 0.000 1.027 69 L CA -0.826 53.917 54.840 -0.161 0.000 0.828 69 L CB 1.993 43.912 42.059 -0.232 0.000 1.380 69 L HN 0.890 nan 8.230 nan 0.000 0.425 70 A N 1.174 123.907 122.820 -0.145 0.000 2.332 70 A HA 0.573 4.896 4.320 0.006 0.000 0.258 70 A C -2.362 175.166 177.584 -0.094 0.000 1.087 70 A CA -1.090 50.881 52.037 -0.111 0.000 0.802 70 A CB -0.433 18.495 19.000 -0.120 0.000 1.042 70 A HN 0.436 nan 8.150 nan 0.000 0.489 71 P HA 0.307 nan 4.420 nan 0.000 0.276 71 P C 0.704 177.947 177.300 -0.094 0.000 1.243 71 P CA 1.158 64.222 63.100 -0.060 0.000 0.768 71 P CB 1.038 32.709 31.700 -0.049 0.000 0.856 72 G N 2.672 111.400 108.800 -0.121 0.000 2.254 72 G HA2 -0.222 3.742 3.960 0.006 0.000 0.225 72 G HA3 -0.222 3.742 3.960 0.006 0.000 0.225 72 G C 0.311 175.031 174.900 -0.300 0.000 1.003 72 G CA 0.158 45.102 45.100 -0.260 0.000 0.622 72 G HN 0.851 nan 8.290 nan 0.000 0.507 73 T N -0.179 114.296 114.554 -0.132 0.000 2.754 73 T HA 0.539 4.892 4.350 0.006 0.000 0.282 73 T C 0.035 174.854 174.700 0.199 0.000 0.923 73 T CA 0.260 62.310 62.100 -0.083 0.000 1.164 73 T CB 0.207 68.930 68.868 -0.241 0.000 0.873 73 T HN 0.564 nan 8.240 nan 0.000 0.537 74 H N 3.001 122.120 119.070 0.082 0.000 2.797 74 H HA 0.464 5.024 4.556 0.006 0.000 0.372 74 H C -2.194 173.324 175.328 0.317 0.000 1.168 74 H CA -2.695 53.466 56.048 0.188 0.000 1.163 74 H CB 1.915 31.738 29.762 0.101 0.000 1.778 74 H HN 0.478 nan 8.280 nan 0.000 0.551 75 P HA -0.011 nan 4.420 nan 0.000 0.267 75 P C -2.626 174.791 177.300 0.195 0.000 1.201 75 P CA -0.879 62.329 63.100 0.181 0.000 0.775 75 P CB 0.189 31.905 31.700 0.027 0.000 0.854 76 P HA 0.424 nan 4.420 nan 0.000 0.290 76 P C -1.100 176.303 177.300 0.172 0.000 1.275 76 P CA -0.232 62.910 63.100 0.071 0.000 0.841 76 P CB 0.817 32.572 31.700 0.091 0.000 1.042 77 F N 0.866 120.904 119.950 0.147 0.000 2.693 77 F HA 0.719 5.250 4.527 0.005 0.000 0.309 77 F C -1.033 174.914 175.800 0.245 0.000 1.129 77 F CA -1.505 56.570 58.000 0.124 0.000 0.948 77 F CB 0.730 39.760 39.000 0.050 0.000 1.315 77 F HN 0.361 nan 8.300 nan 0.000 0.447 78 I N -1.177 119.684 120.570 0.486 0.000 3.206 78 I HA 0.870 5.043 4.170 0.006 0.000 0.313 78 I C -1.153 175.252 176.117 0.480 0.000 1.103 78 I CA -0.921 60.647 61.300 0.447 0.000 0.985 78 I CB 2.500 40.653 38.000 0.254 0.000 1.240 78 I HN 0.654 nan 8.210 nan 0.000 0.464 79 T N 2.697 117.521 114.554 0.449 0.000 2.809 79 T HA 0.490 4.844 4.350 0.006 0.000 0.284 79 T C -1.404 173.495 174.700 0.333 0.000 0.992 79 T CA -0.098 62.222 62.100 0.366 0.000 0.957 79 T CB 0.592 69.706 68.868 0.411 0.000 0.942 79 T HN 0.404 nan 8.240 nan 0.000 0.439 80 F N 5.297 125.327 119.950 0.134 0.000 2.382 80 F HA 0.369 4.899 4.527 0.006 0.000 0.361 80 F C 0.350 176.225 175.800 0.126 0.000 1.109 80 F CA -0.917 57.178 58.000 0.159 0.000 1.031 80 F CB 0.485 39.639 39.000 0.257 0.000 1.234 80 F HN 0.551 nan 8.300 nan 0.000 0.445 81 N N 3.885 122.492 118.700 -0.155 0.000 2.671 81 N HA -0.280 4.464 4.740 0.006 0.000 0.261 81 N C 0.883 176.411 175.510 0.030 0.000 1.053 81 N CA 1.279 54.277 53.050 -0.086 0.000 0.732 81 N CB -1.250 37.198 38.487 -0.066 0.000 0.887 81 N HN 1.061 nan 8.380 nan 0.000 0.546 82 S N -2.784 112.946 115.700 0.050 0.000 2.580 82 S HA -0.376 4.098 4.470 0.006 0.000 0.251 82 S C 0.175 174.825 174.600 0.083 0.000 1.281 82 S CA 1.897 60.140 58.200 0.071 0.000 1.558 82 S CB -1.143 62.083 63.200 0.044 0.000 1.996 82 S HN 0.784 nan 8.310 nan 0.000 0.656 83 E N 1.253 121.511 120.200 0.097 0.000 2.259 83 E HA 0.554 4.907 4.350 0.006 0.000 0.281 83 E C -0.101 176.546 176.600 0.078 0.000 1.027 83 E CA -0.269 56.174 56.400 0.071 0.000 0.838 83 E CB 1.596 31.337 29.700 0.068 0.000 1.066 83 E HN 0.454 nan 8.360 nan 0.000 0.401 84 V N 5.367 125.290 119.914 0.015 0.000 2.555 84 V HA 0.195 4.318 4.120 0.006 0.000 0.286 84 V C -0.672 175.389 176.094 -0.055 0.000 1.044 84 V CA 0.002 62.299 62.300 -0.005 0.000 1.026 84 V CB 0.916 32.657 31.823 -0.137 0.000 0.981 84 V HN 0.609 nan 8.190 nan 0.000 0.480 85 K N 4.379 124.771 120.400 -0.014 0.000 2.292 85 K HA 0.458 4.782 4.320 0.006 0.000 0.257 85 K C -0.453 176.135 176.600 -0.020 0.000 0.940 85 K CA -0.326 55.899 56.287 -0.103 0.000 0.811 85 K CB 1.868 34.253 32.500 -0.191 0.000 1.120 85 K HN 0.782 nan 8.250 nan 0.000 0.428 86 T N 1.047 115.560 114.554 -0.069 0.000 2.932 86 T HA 0.288 4.641 4.350 0.006 0.000 0.289 86 T C -1.329 173.355 174.700 -0.027 0.000 1.039 86 T CA -0.085 61.998 62.100 -0.029 0.000 1.024 86 T CB 0.679 69.488 68.868 -0.098 0.000 1.090 86 T HN 0.722 nan 8.240 nan 0.000 0.496 87 D N 2.215 122.614 120.400 -0.002 0.000 4.535 87 D HA -0.143 4.501 4.640 0.006 0.000 0.236 87 D C 0.869 177.162 176.300 -0.011 0.000 1.142 87 D CA 0.682 54.664 54.000 -0.029 0.000 1.102 87 D CB -0.730 40.038 40.800 -0.052 0.000 0.703 87 D HN 0.388 nan 8.370 nan 0.000 0.331 88 V N 4.736 124.647 119.914 -0.006 0.000 2.313 88 V HA -0.344 3.779 4.120 0.006 0.000 0.253 88 V C 2.178 178.284 176.094 0.020 0.000 1.070 88 V CA 2.727 65.042 62.300 0.026 0.000 1.057 88 V CB -0.251 31.598 31.823 0.043 0.000 0.653 88 V HN 0.632 nan 8.190 nan 0.000 0.450 89 N N -0.499 118.195 118.700 -0.010 0.000 2.244 89 N HA -0.105 4.638 4.740 0.006 0.000 0.183 89 N C 1.793 177.305 175.510 0.003 0.000 1.016 89 N CA 1.139 54.188 53.050 -0.001 0.000 0.866 89 N CB -0.260 38.216 38.487 -0.019 0.000 0.980 89 N HN 0.471 nan 8.380 nan 0.000 0.430 90 K N 1.138 121.534 120.400 -0.007 0.000 2.031 90 K HA 0.029 4.352 4.320 0.006 0.000 0.205 90 K C 2.056 178.670 176.600 0.024 0.000 1.049 90 K CA 0.368 56.652 56.287 -0.005 0.000 0.939 90 K CB -0.363 32.114 32.500 -0.038 0.000 0.717 90 K HN 0.116 nan 8.250 nan 0.000 0.438 91 I N 1.621 122.204 120.570 0.021 0.000 2.127 91 I HA -0.274 3.900 4.170 0.006 0.000 0.241 91 I C 2.513 178.685 176.117 0.091 0.000 1.075 91 I CA 1.418 62.753 61.300 0.059 0.000 1.334 91 I CB -1.364 36.672 38.000 0.060 0.000 1.040 91 I HN 0.362 nan 8.210 nan 0.000 0.405 92 E N 1.153 121.384 120.200 0.051 0.000 2.070 92 E HA -0.305 4.048 4.350 0.006 0.000 0.197 92 E C 2.204 178.814 176.600 0.017 0.000 1.004 92 E CA 1.963 58.380 56.400 0.028 0.000 0.805 92 E CB -0.189 29.526 29.700 0.024 0.000 0.744 92 E HN 0.562 nan 8.360 nan 0.000 0.451 93 E N -0.584 119.634 120.200 0.031 0.000 2.051 93 E HA -0.224 4.130 4.350 0.006 0.000 0.192 93 E C 1.924 178.538 176.600 0.024 0.000 0.991 93 E CA 1.283 57.696 56.400 0.021 0.000 0.799 93 E CB -0.334 29.383 29.700 0.028 0.000 0.748 93 E HN 0.379 nan 8.360 nan 0.000 0.449 94 F N 1.404 121.288 119.950 -0.110 0.000 2.043 94 F HA -0.239 4.291 4.527 0.005 0.000 0.297 94 F C 1.939 177.609 175.800 -0.217 0.000 1.121 94 F CA 1.661 59.560 58.000 -0.169 0.000 1.199 94 F CB -0.490 38.386 39.000 -0.206 0.000 0.968 94 F HN 0.020 nan 8.300 nan 0.000 0.478 95 L N 0.070 121.157 121.223 -0.227 0.000 1.970 95 L HA -0.255 4.088 4.340 0.006 0.000 0.212 95 L C 2.521 179.217 176.870 -0.290 0.000 1.071 95 L CA 2.055 56.692 54.840 -0.338 0.000 0.751 95 L CB -0.937 41.041 42.059 -0.135 0.000 0.889 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 E N 0.051 120.151 120.200 -0.167 0.000 2.209 96 E HA -0.238 4.116 4.350 0.006 0.000 0.196 96 E C 1.997 178.516 176.600 -0.135 0.000 0.993 96 E CA 1.268 57.597 56.400 -0.119 0.000 0.819 96 E CB 0.053 29.713 29.700 -0.067 0.000 0.745 96 E HN 0.322 nan 8.360 nan 0.000 0.477 97 E N -0.394 119.691 120.200 -0.192 0.000 2.033 97 E HA -0.095 4.259 4.350 0.006 0.000 0.189 97 E C 2.270 178.732 176.600 -0.230 0.000 0.979 97 E CA 1.593 57.882 56.400 -0.186 0.000 0.802 97 E CB -0.287 29.303 29.700 -0.183 0.000 0.763 97 E HN 0.401 nan 8.360 nan 0.000 0.449 98 V N -1.022 118.636 119.914 -0.426 0.000 2.591 98 V HA -0.025 4.098 4.120 0.006 0.000 0.249 98 V C 1.230 177.225 176.094 -0.166 0.000 1.053 98 V CA 0.638 62.728 62.300 -0.351 0.000 1.068 98 V CB -0.248 31.182 31.823 -0.654 0.000 0.689 98 V HN -0.022 nan 8.190 nan 0.000 0.462 99 L N 3.533 124.616 121.223 -0.233 0.000 2.466 99 L HA 0.419 4.762 4.340 0.006 0.000 0.248 99 L C 0.300 177.167 176.870 -0.005 0.000 1.240 99 L CA -0.244 54.450 54.840 -0.242 0.000 1.180 99 L CB -0.770 40.979 42.059 -0.516 0.000 1.413 99 L HN 0.749 nan 8.230 nan 0.000 0.406 100 C N -0.462 118.922 119.300 0.140 0.000 2.710 100 C HA 0.876 5.339 4.460 0.006 0.000 0.367 100 C C -2.399 172.682 174.990 0.151 0.000 1.315 100 C CA -2.430 56.658 59.018 0.116 0.000 1.764 100 C CB 1.711 29.472 27.740 0.036 0.000 2.182 100 C HN 0.379 nan 8.230 nan 0.000 0.491 101 P HA 0.236 nan 4.420 nan 0.000 0.270 101 P C -1.631 175.683 177.300 0.024 0.000 1.223 101 P CA -0.547 62.578 63.100 0.042 0.000 0.785 101 P CB 0.218 31.934 31.700 0.026 0.000 0.923 102 P HA -0.000 nan 4.420 nan 0.000 0.236 102 P C 1.175 178.431 177.300 -0.074 0.000 1.177 102 P CA 0.982 64.067 63.100 -0.025 0.000 0.773 102 P CB 0.391 32.075 31.700 -0.026 0.000 0.878 103 K N -0.785 119.537 120.400 -0.129 0.000 2.025 103 K HA -0.073 4.250 4.320 0.006 0.000 0.207 103 K C 0.291 176.590 176.600 -0.503 0.000 1.049 103 K CA 1.073 57.144 56.287 -0.360 0.000 0.933 103 K CB -0.087 32.110 32.500 -0.506 0.000 0.714 103 K HN 0.080 nan 8.250 nan 0.000 0.438 104 Y N -0.552 119.757 120.300 0.015 0.000 2.621 104 Y HA 0.383 4.937 4.550 0.006 0.000 0.334 104 Y C -0.565 175.342 175.900 0.011 0.000 1.074 104 Y CA -1.394 56.717 58.100 0.018 0.000 1.149 104 Y CB 0.861 39.333 38.460 0.020 0.000 1.302 104 Y HN -0.212 nan 8.280 nan 0.000 0.501 105 L N 1.783 123.122 121.223 0.193 0.000 2.309 105 L HA 0.366 4.710 4.340 0.006 0.000 0.282 105 L C -0.174 176.742 176.870 0.076 0.000 1.036 105 L CA -1.031 53.869 54.840 0.101 0.000 0.806 105 L CB 1.064 43.169 42.059 0.077 0.000 1.220 105 L HN 0.537 nan 8.230 nan 0.000 0.429 106 K N 2.889 123.316 120.400 0.045 0.000 2.448 106 K HA 0.196 4.519 4.320 0.006 0.000 0.278 106 K C -0.022 176.584 176.600 0.010 0.000 1.009 106 K CA 0.184 56.482 56.287 0.019 0.000 0.995 106 K CB 0.638 33.142 32.500 0.007 0.000 0.917 106 K HN 0.604 nan 8.250 nan 0.000 0.481 107 L N 1.639 122.860 121.223 -0.004 0.000 2.664 107 L HA 0.096 4.440 4.340 0.006 0.000 0.233 107 L C 0.023 176.883 176.870 -0.017 0.000 1.113 107 L CA -0.340 54.493 54.840 -0.012 0.000 0.896 107 L CB 0.633 42.680 42.059 -0.019 0.000 1.163 107 L HN 0.658 nan 8.230 nan 0.000 0.497 108 S N 2.323 118.013 115.700 -0.018 0.000 2.537 108 S HA 0.127 4.600 4.470 0.006 0.000 0.286 108 S C -2.027 172.561 174.600 -0.020 0.000 1.299 108 S CA -0.846 57.343 58.200 -0.019 0.000 1.067 108 S CB 0.276 63.464 63.200 -0.021 0.000 0.864 108 S HN 0.068 nan 8.310 nan 0.000 0.494 109 P HA 0.137 nan 4.420 nan 0.000 0.269 109 P C 0.027 177.292 177.300 -0.058 0.000 1.215 109 P CA -0.274 62.820 63.100 -0.009 0.000 0.780 109 P CB 0.732 32.447 31.700 0.026 0.000 0.898 110 K N 0.320 120.639 120.400 -0.135 0.000 2.167 110 K HA -0.007 4.316 4.320 0.006 0.000 0.203 110 K C 0.620 176.971 176.600 -0.415 0.000 1.052 110 K CA 0.834 56.937 56.287 -0.307 0.000 0.956 110 K CB -0.096 32.129 32.500 -0.458 0.000 0.735 110 K HN 0.594 nan 8.250 nan 0.000 0.451 111 H N 1.126 120.222 119.070 0.043 0.000 2.541 111 H HA 0.110 4.670 4.556 0.006 0.000 0.316 111 H C -1.893 173.458 175.328 0.038 0.000 1.043 111 H CA -2.325 53.755 56.048 0.053 0.000 1.232 111 H CB 1.302 31.120 29.762 0.094 0.000 1.406 111 H HN -0.042 nan 8.280 nan 0.000 0.469 112 P HA -0.187 nan 4.420 nan 0.000 0.221 112 P C 1.092 178.400 177.300 0.014 0.000 1.145 112 P CA 1.087 64.211 63.100 0.040 0.000 0.795 112 P CB 0.452 32.166 31.700 0.024 0.000 0.775 113 E N 0.105 120.325 120.200 0.034 0.000 2.268 113 E HA -0.072 4.282 4.350 0.006 0.000 0.195 113 E C 1.678 178.118 176.600 -0.268 0.000 0.995 113 E CA 0.774 57.118 56.400 -0.094 0.000 0.836 113 E CB -1.172 28.508 29.700 -0.034 0.000 0.763 113 E HN 0.191 nan 8.360 nan 0.000 0.491 114 S N 1.440 117.112 115.700 -0.047 0.000 2.447 114 S HA -0.041 4.432 4.470 0.006 0.000 0.233 114 S C 1.544 176.079 174.600 -0.110 0.000 1.006 114 S CA 0.652 58.829 58.200 -0.038 0.000 0.957 114 S CB -0.159 63.142 63.200 0.170 0.000 0.773 114 S HN 0.329 nan 8.310 nan 0.000 0.507 115 N N 1.166 119.814 118.700 -0.087 0.000 2.354 115 N HA -0.035 4.709 4.740 0.006 0.000 0.179 115 N C 1.709 177.160 175.510 -0.099 0.000 1.021 115 N CA 1.558 54.567 53.050 -0.069 0.000 0.887 115 N CB -0.219 38.246 38.487 -0.037 0.000 0.974 115 N HN 0.616 nan 8.380 nan 0.000 0.437 116 T N -2.305 112.156 114.554 -0.154 0.000 3.060 116 T HA 0.369 4.723 4.350 0.006 0.000 0.249 116 T C 0.833 175.409 174.700 -0.205 0.000 1.079 116 T CA -0.359 61.654 62.100 -0.145 0.000 1.013 116 T CB 0.144 68.939 68.868 -0.122 0.000 0.975 116 T HN 0.108 nan 8.240 nan 0.000 0.518 117 A N 1.225 123.835 122.820 -0.349 0.000 2.537 117 A HA 0.507 4.830 4.320 0.006 0.000 0.260 117 A C 1.722 179.196 177.584 -0.183 0.000 1.082 117 A CA 0.265 52.068 52.037 -0.391 0.000 0.765 117 A CB -1.302 17.311 19.000 -0.643 0.000 1.019 117 A HN 1.455 nan 8.150 nan 0.000 0.507 118 G N 2.375 111.104 108.800 -0.119 0.000 2.168 118 G HA2 -0.374 3.590 3.960 0.006 0.000 0.257 118 G HA3 -0.374 3.590 3.960 0.006 0.000 0.257 118 G C 0.807 175.698 174.900 -0.014 0.000 0.997 118 G CA 1.103 46.172 45.100 -0.052 0.000 0.708 118 G HN 1.710 nan 8.290 nan 0.000 0.520 119 M N -0.596 118.988 119.600 -0.026 0.000 2.460 119 M HA 0.117 4.600 4.480 0.006 0.000 0.263 119 M C 1.546 177.880 176.300 0.056 0.000 1.071 119 M CA 2.193 57.501 55.300 0.013 0.000 1.096 119 M CB -0.277 32.319 32.600 -0.007 0.000 1.408 119 M HN 0.123 nan 8.290 nan 0.000 0.463 120 D N 0.535 120.961 120.400 0.043 0.000 2.349 120 D HA 0.097 4.741 4.640 0.006 0.000 0.214 120 D C 1.602 177.952 176.300 0.082 0.000 1.063 120 D CA 0.126 54.163 54.000 0.062 0.000 0.847 120 D CB -0.567 40.252 40.800 0.031 0.000 0.933 120 D HN 0.528 nan 8.370 nan 0.000 0.513 121 I N -0.315 120.311 120.570 0.093 0.000 2.162 121 I HA -0.156 4.018 4.170 0.006 0.000 0.238 121 I C 2.115 178.336 176.117 0.173 0.000 1.076 121 I CA 0.751 62.110 61.300 0.099 0.000 1.353 121 I CB -0.328 37.715 38.000 0.072 0.000 1.063 121 I HN -0.129 nan 8.210 nan 0.000 0.408 122 F N 1.801 121.804 119.950 0.090 0.000 2.120 122 F HA -0.317 4.213 4.527 0.005 0.000 0.300 122 F C 2.486 178.446 175.800 0.268 0.000 1.095 122 F CA 1.673 59.782 58.000 0.182 0.000 1.249 122 F CB -0.335 38.741 39.000 0.127 0.000 0.995 122 F HN 0.030 nan 8.300 nan 0.000 0.480 123 A N -0.861 122.118 122.820 0.265 0.000 1.930 123 A HA -0.192 4.131 4.320 0.006 0.000 0.217 123 A C 2.102 179.719 177.584 0.054 0.000 1.175 123 A CA 1.766 53.895 52.037 0.153 0.000 0.627 123 A CB -0.568 18.520 19.000 0.148 0.000 0.815 123 A HN 0.320 nan 8.150 nan 0.000 0.443 124 K N -0.951 119.485 120.400 0.059 0.000 2.167 124 K HA 0.018 4.341 4.320 0.006 0.000 0.203 124 K C 1.484 178.088 176.600 0.007 0.000 1.052 124 K CA 1.156 57.453 56.287 0.016 0.000 0.956 124 K CB -0.485 32.015 32.500 0.001 0.000 0.735 124 K HN 0.487 nan 8.250 nan 0.000 0.451 125 F N 0.360 120.235 119.950 -0.125 0.000 2.186 125 F HA -0.109 4.421 4.527 0.004 0.000 0.299 125 F C 1.706 177.415 175.800 -0.152 0.000 1.090 125 F CA 1.398 59.313 58.000 -0.142 0.000 1.307 125 F CB -0.447 38.400 39.000 -0.255 0.000 1.019 125 F HN -0.086 nan 8.300 nan 0.000 0.489 126 S N 0.822 116.179 115.700 -0.573 0.000 2.368 126 S HA -0.096 4.377 4.470 0.006 0.000 0.224 126 S C 2.343 176.727 174.600 -0.361 0.000 1.029 126 S CA 1.043 58.885 58.200 -0.595 0.000 0.988 126 S CB -0.840 62.214 63.200 -0.244 0.000 0.838 126 S HN 0.570 nan 8.310 nan 0.000 0.462 127 A N 0.600 123.304 122.820 -0.193 0.000 1.898 127 A HA -0.076 4.247 4.320 0.006 0.000 0.216 127 A C 1.977 179.502 177.584 -0.098 0.000 1.181 127 A CA 1.410 53.381 52.037 -0.109 0.000 0.620 127 A CB -0.884 18.090 19.000 -0.044 0.000 0.819 127 A HN 0.576 nan 8.150 nan 0.000 0.442 128 Y N 0.256 120.407 120.300 -0.248 0.000 2.242 128 Y HA -0.123 4.432 4.550 0.009 0.000 0.291 128 Y C 1.862 177.610 175.900 -0.252 0.000 1.137 128 Y CA 1.250 59.215 58.100 -0.224 0.000 1.181 128 Y CB -0.077 38.240 38.460 -0.238 0.000 0.989 128 Y HN 0.224 nan 8.280 nan 0.000 0.527 129 I N 0.352 120.598 120.570 -0.540 0.000 2.617 129 I HA -0.156 4.018 4.170 0.006 0.000 0.256 129 I C 1.771 177.656 176.117 -0.387 0.000 1.167 129 I CA 1.228 62.169 61.300 -0.598 0.000 1.469 129 I CB -0.686 36.841 38.000 -0.789 0.000 1.098 129 I HN 0.269 nan 8.210 nan 0.000 0.436 130 K N 0.335 120.555 120.400 -0.300 0.000 2.400 130 K HA -0.035 4.288 4.320 0.006 0.000 0.194 130 K C 0.779 177.289 176.600 -0.149 0.000 1.033 130 K CA -0.172 55.996 56.287 -0.198 0.000 1.021 130 K CB -0.093 32.314 32.500 -0.154 0.000 0.808 130 K HN 0.184 nan 8.250 nan 0.000 0.505 131 N N 0.733 119.344 118.700 -0.148 0.000 2.453 131 N HA -0.069 4.674 4.740 0.006 0.000 0.253 131 N C 0.516 175.971 175.510 -0.091 0.000 1.252 131 N CA 0.383 53.375 53.050 -0.096 0.000 0.917 131 N CB 0.902 39.350 38.487 -0.066 0.000 1.117 131 N HN -0.007 nan 8.380 nan 0.000 0.442 132 S N 1.231 116.896 115.700 -0.058 0.000 2.687 132 S HA 0.281 4.754 4.470 0.006 0.000 0.247 132 S C 0.114 174.699 174.600 -0.026 0.000 1.050 132 S CA -0.516 57.656 58.200 -0.046 0.000 1.063 132 S CB 0.122 63.298 63.200 -0.040 0.000 1.039 132 S HN 0.538 nan 8.310 nan 0.000 0.580 133 R N 2.269 122.758 120.500 -0.019 0.000 2.248 133 R HA 0.345 4.688 4.340 0.006 0.000 0.328 133 R C -2.134 174.167 176.300 0.003 0.000 1.067 133 R CA -1.907 54.189 56.100 -0.006 0.000 0.924 133 R CB 0.489 30.787 30.300 -0.004 0.000 1.013 133 R HN 0.161 nan 8.270 nan 0.000 0.454 134 P HA -0.256 nan 4.420 nan 0.000 0.216 134 P C 0.866 178.181 177.300 0.026 0.000 1.153 134 P CA 1.216 64.327 63.100 0.018 0.000 0.858 134 P CB 0.233 31.943 31.700 0.017 0.000 0.789 135 E N -0.313 119.899 120.200 0.020 0.000 2.409 135 E HA -0.081 4.273 4.350 0.006 0.000 0.198 135 E C 1.529 178.144 176.600 0.024 0.000 1.024 135 E CA 1.365 57.778 56.400 0.021 0.000 0.861 135 E CB -0.822 28.887 29.700 0.015 0.000 0.788 135 E HN 0.201 nan 8.360 nan 0.000 0.521 136 A N 1.437 124.272 122.820 0.025 0.000 2.169 136 A HA -0.024 4.299 4.320 0.006 0.000 0.210 136 A C 2.034 179.647 177.584 0.049 0.000 1.168 136 A CA 0.466 52.519 52.037 0.027 0.000 0.813 136 A CB -0.479 18.530 19.000 0.017 0.000 0.861 136 A HN 0.263 nan 8.150 nan 0.000 0.481 137 N N 0.452 119.191 118.700 0.065 0.000 2.104 137 N HA -0.224 4.520 4.740 0.006 0.000 0.190 137 N C 1.683 177.272 175.510 0.132 0.000 1.024 137 N CA 1.610 54.735 53.050 0.125 0.000 0.853 137 N CB -0.172 38.384 38.487 0.115 0.000 1.008 137 N HN 0.503 nan 8.380 nan 0.000 0.424 138 E N 0.894 121.144 120.200 0.083 0.000 2.038 138 E HA -0.162 4.191 4.350 0.006 0.000 0.195 138 E C 1.788 178.405 176.600 0.028 0.000 1.000 138 E CA 1.345 57.781 56.400 0.060 0.000 0.803 138 E CB -0.327 29.401 29.700 0.046 0.000 0.750 138 E HN 0.457 nan 8.360 nan 0.000 0.448 139 A N 1.033 123.867 122.820 0.023 0.000 1.933 139 A HA -0.127 4.196 4.320 0.006 0.000 0.218 139 A C 2.471 180.045 177.584 -0.018 0.000 1.175 139 A CA 1.168 53.208 52.037 0.004 0.000 0.628 139 A CB -0.615 18.390 19.000 0.009 0.000 0.814 139 A HN 0.290 nan 8.150 nan 0.000 0.444 140 L N -1.024 120.199 121.223 0.000 0.000 2.056 140 L HA -0.171 4.173 4.340 0.006 0.000 0.207 140 L C 2.640 179.372 176.870 -0.230 0.000 1.078 140 L CA 1.730 56.554 54.840 -0.027 0.000 0.749 140 L CB -0.482 41.647 42.059 0.115 0.000 0.901 140 L HN 0.582 nan 8.230 nan 0.000 0.433 141 E N 0.485 120.506 120.200 -0.299 0.000 2.106 141 E HA -0.227 4.126 4.350 0.006 0.000 0.192 141 E C 2.339 178.777 176.600 -0.269 0.000 0.984 141 E CA 0.982 57.035 56.400 -0.579 0.000 0.806 141 E CB 0.145 29.681 29.700 -0.273 0.000 0.750 141 E HN 0.331 nan 8.360 nan 0.000 0.458 142 R N -0.494 119.935 120.500 -0.117 0.000 2.096 142 R HA -0.075 4.269 4.340 0.006 0.000 0.235 142 R C 2.434 178.695 176.300 -0.064 0.000 1.127 142 R CA 1.170 57.239 56.100 -0.051 0.000 0.968 142 R CB -0.365 29.924 30.300 -0.019 0.000 0.861 142 R HN 0.248 nan 8.270 nan 0.000 0.440 143 G N 0.952 109.699 108.800 -0.089 0.000 2.402 143 G HA2 -0.245 3.719 3.960 0.006 0.000 0.216 143 G HA3 -0.245 3.719 3.960 0.006 0.000 0.216 143 G C 1.280 176.126 174.900 -0.090 0.000 1.162 143 G CA 0.356 45.414 45.100 -0.070 0.000 0.777 143 G HN 0.178 nan 8.290 nan 0.000 0.539 144 L N 0.604 121.718 121.223 -0.182 0.000 1.994 144 L HA 0.104 4.447 4.340 0.006 0.000 0.208 144 L C 2.716 179.534 176.870 -0.087 0.000 1.071 144 L CA 1.419 56.141 54.840 -0.196 0.000 0.745 144 L CB -0.639 41.133 42.059 -0.478 0.000 0.892 144 L HN 0.200 nan 8.230 nan 0.000 0.431 145 L N -0.294 120.902 121.223 -0.046 0.000 2.081 145 L HA -0.279 4.065 4.340 0.006 0.000 0.212 145 L C 2.674 179.564 176.870 0.033 0.000 1.080 145 L CA 1.825 56.706 54.840 0.067 0.000 0.754 145 L CB -0.681 41.435 42.059 0.095 0.000 0.893 145 L HN 0.388 nan 8.230 nan 0.000 0.433 146 K N 0.007 120.409 120.400 0.003 0.000 2.057 146 K HA -0.205 4.118 4.320 0.006 0.000 0.207 146 K C 2.171 178.773 176.600 0.003 0.000 1.049 146 K CA 2.014 58.304 56.287 0.004 0.000 0.931 146 K CB -0.098 32.399 32.500 -0.005 0.000 0.714 146 K HN 0.443 nan 8.250 nan 0.000 0.440 147 T N -0.544 114.008 114.554 -0.003 0.000 2.821 147 T HA -0.095 4.259 4.350 0.006 0.000 0.267 147 T C 2.002 176.704 174.700 0.003 0.000 1.046 147 T CA 1.054 63.154 62.100 0.000 0.000 1.139 147 T CB -0.362 68.509 68.868 0.004 0.000 0.871 147 T HN 0.179 nan 8.240 nan 0.000 0.454 148 L N 0.700 121.931 121.223 0.014 0.000 2.141 148 L HA -0.033 4.310 4.340 0.006 0.000 0.209 148 L C 3.108 179.982 176.870 0.006 0.000 1.094 148 L CA 1.151 56.001 54.840 0.016 0.000 0.763 148 L CB -0.614 41.479 42.059 0.056 0.000 0.908 148 L HN 0.278 nan 8.230 nan 0.000 0.437 149 Q N 0.866 120.675 119.800 0.016 0.000 2.050 149 Q HA -0.209 4.134 4.340 0.006 0.000 0.202 149 Q C 2.068 178.067 176.000 -0.001 0.000 0.980 149 Q CA 1.795 57.605 55.803 0.011 0.000 0.840 149 Q CB -0.022 28.727 28.738 0.020 0.000 0.898 149 Q HN 0.316 nan 8.270 nan 0.000 0.424 150 K N -0.292 120.108 120.400 -0.001 0.000 2.026 150 K HA -0.153 4.171 4.320 0.006 0.000 0.208 150 K C 2.023 178.624 176.600 0.001 0.000 1.048 150 K CA 1.371 57.658 56.287 -0.001 0.000 0.929 150 K CB -0.439 32.056 32.500 -0.008 0.000 0.713 150 K HN 0.218 nan 8.250 nan 0.000 0.439 151 L N 1.835 123.049 121.223 -0.015 0.000 2.012 151 L HA -0.218 4.126 4.340 0.006 0.000 0.210 151 L C 1.799 178.653 176.870 -0.026 0.000 1.073 151 L CA 2.064 56.891 54.840 -0.022 0.000 0.748 151 L CB -0.665 41.364 42.059 -0.050 0.000 0.891 151 L HN 0.151 nan 8.230 nan 0.000 0.431 152 D N -0.658 119.711 120.400 -0.051 0.000 2.123 152 D HA -0.237 4.406 4.640 0.006 0.000 0.196 152 D C 1.994 178.220 176.300 -0.123 0.000 0.992 152 D CA 1.691 55.638 54.000 -0.089 0.000 0.833 152 D CB -0.040 40.721 40.800 -0.065 0.000 0.954 152 D HN 0.602 nan 8.370 nan 0.000 0.455 153 E N -1.355 118.800 120.200 -0.074 0.000 2.204 153 E HA -0.178 4.176 4.350 0.006 0.000 0.194 153 E C 1.569 178.129 176.600 -0.068 0.000 0.989 153 E CA 0.435 56.784 56.400 -0.084 0.000 0.824 153 E CB -0.155 29.530 29.700 -0.025 0.000 0.756 153 E HN 0.478 nan 8.360 nan 0.000 0.477 154 Y N 1.156 121.372 120.300 -0.140 0.000 2.263 154 Y HA -0.101 4.452 4.550 0.004 0.000 0.292 154 Y C 1.800 177.595 175.900 -0.175 0.000 1.130 154 Y CA 1.099 59.114 58.100 -0.141 0.000 1.179 154 Y CB -0.048 38.330 38.460 -0.136 0.000 0.998 154 Y HN -0.065 nan 8.280 nan 0.000 0.532 155 L N 0.059 121.138 121.223 -0.240 0.000 2.201 155 L HA -0.184 4.160 4.340 0.006 0.000 0.212 155 L C 1.673 178.338 176.870 -0.340 0.000 1.105 155 L CA 1.017 55.660 54.840 -0.329 0.000 0.775 155 L CB -0.411 41.493 42.059 -0.258 0.000 0.913 155 L HN 0.225 nan 8.230 nan 0.000 0.440 156 N N -1.091 117.388 118.700 -0.367 0.000 2.405 156 N HA -0.028 4.715 4.740 0.006 0.000 0.175 156 N C 0.776 176.117 175.510 -0.282 0.000 1.051 156 N CA 0.259 53.029 53.050 -0.467 0.000 0.899 156 N CB 0.296 38.213 38.487 -0.950 0.000 1.000 156 N HN -0.001 nan 8.380 nan 0.000 0.451 157 S N 2.093 117.641 115.700 -0.253 0.000 2.481 157 S HA 0.290 4.764 4.470 0.006 0.000 0.276 157 S C -2.460 172.008 174.600 -0.220 0.000 1.247 157 S CA -1.300 56.796 58.200 -0.172 0.000 1.053 157 S CB 0.642 63.753 63.200 -0.148 0.000 0.925 157 S HN -0.050 nan 8.310 nan 0.000 0.491 158 P HA 0.146 nan 4.420 nan 0.000 0.268 158 P C -1.041 176.147 177.300 -0.186 0.000 1.208 158 P CA -0.389 62.629 63.100 -0.137 0.000 0.777 158 P CB 0.404 32.063 31.700 -0.068 0.000 0.875 159 L N 4.246 125.346 121.223 -0.204 0.000 2.343 159 L HA 0.475 4.819 4.340 0.006 0.000 0.275 159 L C -1.451 175.316 176.870 -0.172 0.000 1.056 159 L CA -1.469 53.204 54.840 -0.278 0.000 0.804 159 L CB -0.763 41.078 42.059 -0.363 0.000 1.203 159 L HN 0.397 nan 8.230 nan 0.000 0.440 173 F N 1.820 121.751 119.950 -0.033 0.000 2.411 173 F HA 0.180 4.709 4.527 0.004 0.000 0.355 173 F C 1.067 176.836 175.800 -0.051 0.000 1.117 173 F CA -0.969 57.007 58.000 -0.041 0.000 1.139 173 F CB 1.940 40.923 39.000 -0.028 0.000 1.120 173 F HN 0.600 nan 8.300 nan 0.000 0.493 174 S N 2.174 117.916 115.700 0.070 0.000 2.558 174 S HA -0.057 4.417 4.470 0.006 0.000 0.293 174 S C 0.978 175.563 174.600 -0.025 0.000 1.292 174 S CA 0.075 58.261 58.200 -0.023 0.000 1.063 174 S CB 0.589 63.719 63.200 -0.116 0.000 0.831 174 S HN 0.831 nan 8.310 nan 0.000 0.499 175 T N 2.097 116.637 114.554 -0.024 0.000 3.129 175 T HA 0.217 4.570 4.350 0.006 0.000 0.267 175 T C 0.601 175.262 174.700 -0.065 0.000 1.018 175 T CA -0.622 61.461 62.100 -0.028 0.000 0.903 175 T CB -0.233 68.631 68.868 -0.006 0.000 1.067 175 T HN 0.846 nan 8.240 nan 0.000 0.549 176 R N 1.211 121.662 120.500 -0.082 0.000 2.811 176 R HA 0.232 4.575 4.340 0.006 0.000 0.265 176 R C 0.536 176.736 176.300 -0.166 0.000 1.026 176 R CA -0.203 55.839 56.100 -0.097 0.000 1.142 176 R CB 0.601 30.853 30.300 -0.080 0.000 1.027 176 R HN 0.110 nan 8.270 nan 0.000 0.465 177 K N 0.341 120.578 120.400 -0.272 0.000 2.262 177 K HA 0.107 4.431 4.320 0.006 0.000 0.200 177 K C -0.155 175.952 176.600 -0.822 0.000 1.049 177 K CA 0.773 56.680 56.287 -0.632 0.000 0.979 177 K CB 0.114 32.059 32.500 -0.926 0.000 0.773 177 K HN 0.343 nan 8.250 nan 0.000 0.474 178 F N -0.929 119.080 119.950 0.098 0.000 2.764 178 F HA 0.246 4.777 4.527 0.005 0.000 0.347 178 F C 1.332 177.135 175.800 0.005 0.000 1.151 178 F CA -1.065 57.043 58.000 0.180 0.000 1.021 178 F CB 0.252 39.345 39.000 0.155 0.000 1.438 178 F HN -0.368 nan 8.300 nan 0.000 0.516 179 L N 0.002 121.342 121.223 0.196 0.000 2.012 179 L HA -0.199 4.144 4.340 0.006 0.000 0.210 179 L C 1.250 178.215 176.870 0.158 0.000 1.073 179 L CA 2.112 56.994 54.840 0.071 0.000 0.748 179 L CB -0.313 41.792 42.059 0.077 0.000 0.891 179 L HN 0.660 nan 8.230 nan 0.000 0.431 180 D N -1.479 119.033 120.400 0.187 0.000 2.349 180 D HA 0.245 4.888 4.640 0.006 0.000 0.214 180 D C 0.593 177.009 176.300 0.193 0.000 1.063 180 D CA 0.693 54.821 54.000 0.213 0.000 0.847 180 D CB 0.623 41.525 40.800 0.170 0.000 0.933 180 D HN 0.345 nan 8.370 nan 0.000 0.513 181 G N -0.505 108.385 108.800 0.151 0.000 2.373 181 G HA2 -0.135 3.829 3.960 0.006 0.000 0.250 181 G HA3 -0.135 3.829 3.960 0.006 0.000 0.250 181 G C -0.462 174.529 174.900 0.152 0.000 1.304 181 G CA -0.626 44.544 45.100 0.117 0.000 0.948 181 G HN -0.011 nan 8.290 nan 0.000 0.474 182 N N 0.832 119.612 118.700 0.134 0.000 2.383 182 N HA 0.162 4.905 4.740 0.006 0.000 0.192 182 N C -0.318 175.382 175.510 0.318 0.000 1.141 182 N CA 0.661 53.807 53.050 0.161 0.000 0.851 182 N CB 0.758 39.288 38.487 0.072 0.000 0.976 182 N HN 0.391 nan 8.380 nan 0.000 0.465 183 E N 0.010 120.390 120.200 0.300 0.000 2.212 183 E HA 0.360 4.713 4.350 0.006 0.000 0.268 183 E C -0.194 176.435 176.600 0.048 0.000 0.902 183 E CA -0.423 56.093 56.400 0.193 0.000 0.779 183 E CB 1.914 31.666 29.700 0.087 0.000 1.172 183 E HN 0.005 nan 8.360 nan 0.000 0.409 184 M N 1.813 121.223 119.600 -0.317 0.000 2.238 184 M HA 0.219 4.702 4.480 0.006 0.000 0.347 184 M C 0.167 176.335 176.300 -0.219 0.000 1.173 184 M CA 0.313 55.269 55.300 -0.574 0.000 1.147 184 M CB 0.482 32.633 32.600 -0.747 0.000 1.547 184 M HN 0.639 nan 8.290 nan 0.000 0.455 185 T N -0.963 113.500 114.554 -0.151 0.000 2.864 185 T HA 0.480 4.834 4.350 0.006 0.000 0.289 185 T C 0.928 175.588 174.700 -0.066 0.000 1.082 185 T CA -1.093 60.967 62.100 -0.068 0.000 1.009 185 T CB 0.927 69.788 68.868 -0.012 0.000 1.234 185 T HN 0.631 nan 8.240 nan 0.000 0.526 186 L N 0.447 121.646 121.223 -0.039 0.000 2.189 186 L HA -0.118 4.225 4.340 0.006 0.000 0.214 186 L C 3.093 179.949 176.870 -0.024 0.000 1.097 186 L CA 1.717 56.538 54.840 -0.030 0.000 0.764 186 L CB -0.943 41.105 42.059 -0.018 0.000 0.900 186 L HN 0.947 nan 8.230 nan 0.000 0.436 187 A N -0.163 122.648 122.820 -0.014 0.000 1.933 187 A HA -0.207 4.117 4.320 0.006 0.000 0.218 187 A C 1.935 179.520 177.584 0.001 0.000 1.175 187 A CA 1.823 53.858 52.037 -0.003 0.000 0.628 187 A CB -0.349 18.660 19.000 0.016 0.000 0.814 187 A HN 0.415 nan 8.150 nan 0.000 0.444 188 D N -0.495 119.900 120.400 -0.010 0.000 2.194 188 D HA -0.078 4.565 4.640 0.006 0.000 0.204 188 D C 1.942 178.186 176.300 -0.093 0.000 0.964 188 D CA 1.210 55.203 54.000 -0.011 0.000 0.846 188 D CB -0.394 40.342 40.800 -0.107 0.000 0.962 188 D HN 0.461 nan 8.370 nan 0.000 0.490 189 C N 1.064 120.310 119.300 -0.089 0.000 2.422 189 C HA -0.092 4.372 4.460 0.006 0.000 0.279 189 C C 2.517 177.482 174.990 -0.041 0.000 1.305 189 C CA 0.440 59.417 59.018 -0.069 0.000 1.757 189 C CB -1.146 26.567 27.740 -0.045 0.000 1.962 189 C HN 0.379 nan 8.230 nan 0.000 0.499 190 N N 0.756 119.438 118.700 -0.030 0.000 2.173 190 N HA -0.065 4.678 4.740 0.006 0.000 0.184 190 N C 1.504 176.981 175.510 -0.056 0.000 1.025 190 N CA 1.147 54.182 53.050 -0.026 0.000 0.852 190 N CB -0.362 38.124 38.487 -0.003 0.000 0.998 190 N HN 0.316 nan 8.380 nan 0.000 0.427 191 L N 0.487 121.690 121.223 -0.034 0.000 2.068 191 L HA 0.197 4.540 4.340 0.006 0.000 0.204 191 L C 2.041 178.888 176.870 -0.038 0.000 1.076 191 L CA 1.203 56.031 54.840 -0.020 0.000 0.753 191 L CB -0.767 41.308 42.059 0.026 0.000 0.910 191 L HN 0.246 nan 8.230 nan 0.000 0.439 192 L N -0.164 120.995 121.223 -0.106 0.000 2.043 192 L HA -0.208 4.136 4.340 0.006 0.000 0.212 192 L C -0.203 176.639 176.870 -0.046 0.000 1.075 192 L CA 1.609 56.268 54.840 -0.301 0.000 0.752 192 L CB -1.883 39.698 42.059 -0.796 0.000 0.891 192 L HN 0.263 nan 8.230 nan 0.000 0.432 193 P HA -0.155 nan 4.420 nan 0.000 0.218 193 P C 1.296 178.635 177.300 0.064 0.000 1.149 193 P CA 1.350 64.521 63.100 0.119 0.000 0.817 193 P CB 0.071 31.769 31.700 -0.003 0.000 0.785 194 K N -0.735 119.634 120.400 -0.052 0.000 2.062 194 K HA -0.001 4.323 4.320 0.006 0.000 0.205 194 K C 2.069 178.721 176.600 0.086 0.000 1.051 194 K CA 0.945 57.203 56.287 -0.048 0.000 0.941 194 K CB -0.683 31.715 32.500 -0.169 0.000 0.719 194 K HN 0.119 nan 8.250 nan 0.000 0.440 195 L N 0.646 121.897 121.223 0.048 0.000 2.079 195 L HA -0.235 4.108 4.340 0.006 0.000 0.210 195 L C 2.733 179.632 176.870 0.047 0.000 1.081 195 L CA 1.269 56.119 54.840 0.016 0.000 0.752 195 L CB -0.553 41.499 42.059 -0.011 0.000 0.896 195 L HN 0.439 nan 8.230 nan 0.000 0.433 196 H N 0.119 119.224 119.070 0.059 0.000 2.321 196 H HA -0.179 4.380 4.556 0.006 0.000 0.300 196 H C 2.290 177.652 175.328 0.056 0.000 1.087 196 H CA 1.908 58.048 56.048 0.154 0.000 1.319 196 H CB 0.291 30.224 29.762 0.283 0.000 1.379 196 H HN 0.166 nan 8.280 nan 0.000 0.501 197 I N 0.488 121.062 120.570 0.006 0.000 2.179 197 I HA -0.230 3.943 4.170 0.006 0.000 0.242 197 I C 2.857 178.716 176.117 -0.431 0.000 1.088 197 I CA 0.621 61.852 61.300 -0.114 0.000 1.357 197 I CB -0.748 37.334 38.000 0.136 0.000 1.051 197 I HN 0.074 nan 8.210 nan 0.000 0.409 198 V N 0.727 120.298 119.914 -0.573 0.000 2.252 198 V HA -0.369 3.754 4.120 0.006 0.000 0.249 198 V C 2.600 178.467 176.094 -0.378 0.000 1.056 198 V CA 2.205 63.932 62.300 -0.954 0.000 1.022 198 V CB -0.766 30.704 31.823 -0.588 0.000 0.641 198 V HN 0.444 nan 8.190 nan 0.000 0.445 199 K N -0.243 120.059 120.400 -0.163 0.000 2.009 199 K HA -0.172 4.151 4.320 0.006 0.000 0.210 199 K C 2.078 178.671 176.600 -0.011 0.000 1.049 199 K CA 1.931 58.215 56.287 -0.005 0.000 0.929 199 K CB -0.232 32.292 32.500 0.039 0.000 0.714 199 K HN 0.348 nan 8.250 nan 0.000 0.440 200 V N 0.773 120.607 119.914 -0.133 0.000 2.307 200 V HA -0.211 3.912 4.120 0.006 0.000 0.245 200 V C 2.377 178.451 176.094 -0.034 0.000 1.045 200 V CA 1.493 63.725 62.300 -0.113 0.000 1.024 200 V CB -0.154 31.534 31.823 -0.224 0.000 0.651 200 V HN 0.148 nan 8.190 nan 0.000 0.449 201 V N 0.216 120.107 119.914 -0.040 0.000 2.323 201 V HA -0.164 3.960 4.120 0.006 0.000 0.244 201 V C 2.727 178.971 176.094 0.251 0.000 1.041 201 V CA 1.758 64.125 62.300 0.111 0.000 1.025 201 V CB -1.122 30.681 31.823 -0.034 0.000 0.656 201 V HN 0.528 nan 8.190 nan 0.000 0.451 202 A N -0.309 122.689 122.820 0.296 0.000 1.917 202 A HA -0.266 4.058 4.320 0.006 0.000 0.219 202 A C 2.337 180.113 177.584 0.320 0.000 1.182 202 A CA 2.082 54.344 52.037 0.374 0.000 0.633 202 A CB -0.504 18.771 19.000 0.458 0.000 0.819 202 A HN 0.360 nan 8.150 nan 0.000 0.448 203 K N 0.119 120.659 120.400 0.233 0.000 2.002 203 K HA -0.178 4.146 4.320 0.006 0.000 0.209 203 K C 2.086 178.715 176.600 0.049 0.000 1.048 203 K CA 2.085 58.461 56.287 0.149 0.000 0.930 203 K CB -0.368 32.186 32.500 0.090 0.000 0.714 203 K HN 0.386 nan 8.250 nan 0.000 0.438 204 K N -0.092 120.281 120.400 -0.045 0.000 2.032 204 K HA -0.158 4.165 4.320 0.006 0.000 0.209 204 K C 1.894 178.270 176.600 -0.373 0.000 1.048 204 K CA 1.758 57.885 56.287 -0.267 0.000 0.927 204 K CB -0.405 31.820 32.500 -0.459 0.000 0.712 204 K HN 0.194 nan 8.250 nan 0.000 0.441 205 Y N -0.795 119.522 120.300 0.028 0.000 2.462 205 Y HA 0.285 4.838 4.550 0.005 0.000 0.261 205 Y C 1.254 177.135 175.900 -0.031 0.000 1.146 205 Y CA -0.015 58.080 58.100 -0.009 0.000 1.283 205 Y CB 0.760 39.196 38.460 -0.041 0.000 1.090 205 Y HN -0.051 nan 8.280 nan 0.000 0.526 206 R N -0.542 120.033 120.500 0.126 0.000 2.539 206 R HA 0.091 4.434 4.340 0.006 0.000 0.342 206 R C -0.020 176.400 176.300 0.200 0.000 0.941 206 R CA 0.113 56.288 56.100 0.124 0.000 1.146 206 R CB -0.373 29.975 30.300 0.080 0.000 1.541 206 R HN 0.359 nan 8.270 nan 0.000 0.525 207 N N 0.626 119.420 118.700 0.157 0.000 2.708 207 N HA -0.248 4.496 4.740 0.006 0.000 0.249 207 N C -0.837 174.789 175.510 0.193 0.000 1.097 207 N CA 0.035 53.161 53.050 0.127 0.000 0.710 207 N CB -0.731 37.805 38.487 0.081 0.000 1.032 207 N HN 0.085 nan 8.380 nan 0.000 0.551 208 F N 1.394 121.428 119.950 0.140 0.000 2.384 208 F HA 0.384 4.913 4.527 0.004 0.000 0.338 208 F C 0.091 175.978 175.800 0.144 0.000 1.103 208 F CA -0.112 57.993 58.000 0.175 0.000 1.157 208 F CB 0.745 39.921 39.000 0.294 0.000 1.167 208 F HN -0.008 nan 8.300 nan 0.000 0.529 209 D N 6.041 125.997 120.400 -0.739 0.000 2.646 209 D HA 0.259 4.902 4.640 0.006 0.000 0.245 209 D C -0.608 175.317 176.300 -0.625 0.000 1.099 209 D CA -0.241 53.515 54.000 -0.406 0.000 0.849 209 D CB 2.418 43.111 40.800 -0.180 0.000 1.448 209 D HN 0.293 nan 8.370 nan 0.000 0.489 210 I N 3.229 123.772 120.570 -0.044 0.000 2.587 210 I HA 0.072 4.245 4.170 0.006 0.000 0.284 210 I C -2.082 174.195 176.117 0.267 0.000 1.134 210 I CA -1.265 60.102 61.300 0.112 0.000 1.410 210 I CB -0.212 37.846 38.000 0.097 0.000 1.392 210 I HN -0.004 nan 8.210 nan 0.000 0.545 211 P HA -0.050 nan 4.420 nan 0.000 0.260 211 P C 0.334 177.819 177.300 0.309 0.000 1.172 211 P CA -0.000 63.180 63.100 0.134 0.000 0.760 211 P CB 0.417 32.165 31.700 0.081 0.000 0.773 212 K N 3.136 123.617 120.400 0.134 0.000 2.362 212 K HA -0.122 4.202 4.320 0.006 0.000 0.200 212 K C 1.419 178.096 176.600 0.129 0.000 1.046 212 K CA 1.132 57.430 56.287 0.018 0.000 0.952 212 K CB -0.094 32.289 32.500 -0.196 0.000 0.753 212 K HN 0.540 nan 8.250 nan 0.000 0.466 213 E N 0.204 120.473 120.200 0.115 0.000 2.265 213 E HA -0.137 4.217 4.350 0.006 0.000 0.196 213 E C 0.739 177.424 176.600 0.141 0.000 0.996 213 E CA 0.597 57.061 56.400 0.107 0.000 0.832 213 E CB -0.444 29.304 29.700 0.079 0.000 0.756 213 E HN 0.300 nan 8.360 nan 0.000 0.491 214 M N 2.631 122.346 119.600 0.192 0.000 3.213 214 M HA 0.064 4.547 4.480 0.006 0.000 0.275 214 M C 0.872 177.306 176.300 0.224 0.000 1.424 214 M CA -0.049 55.340 55.300 0.150 0.000 1.561 214 M CB 0.315 32.978 32.600 0.104 0.000 1.109 214 M HN -0.001 nan 8.290 nan 0.000 0.552 215 T N -2.428 112.223 114.554 0.163 0.000 2.915 215 T HA -0.074 4.279 4.350 0.006 0.000 0.269 215 T C 1.831 176.587 174.700 0.094 0.000 1.071 215 T CA 1.344 63.548 62.100 0.174 0.000 1.132 215 T CB -0.341 68.613 68.868 0.144 0.000 0.878 215 T HN 0.684 nan 8.240 nan 0.000 0.479 216 G N 2.266 111.043 108.800 -0.038 0.000 2.414 216 G HA2 -0.064 3.900 3.960 0.006 0.000 0.215 216 G HA3 -0.064 3.900 3.960 0.006 0.000 0.215 216 G C 1.462 176.343 174.900 -0.032 0.000 1.188 216 G CA 0.748 45.791 45.100 -0.096 0.000 0.783 216 G HN 0.433 nan 8.290 nan 0.000 0.537 217 I N -0.036 120.494 120.570 -0.067 0.000 2.151 217 I HA -0.150 4.023 4.170 0.006 0.000 0.243 217 I C 2.478 178.500 176.117 -0.158 0.000 1.080 217 I CA 0.688 61.905 61.300 -0.137 0.000 1.339 217 I CB -1.430 36.385 38.000 -0.309 0.000 1.039 217 I HN 0.333 nan 8.210 nan 0.000 0.409 218 W N 1.113 122.454 121.300 0.068 0.000 2.388 218 W HA -0.120 4.543 4.660 0.005 0.000 0.294 218 W C 2.934 179.487 176.519 0.057 0.000 1.212 218 W CA 1.157 58.542 57.345 0.068 0.000 1.271 218 W CB -0.389 29.099 29.460 0.046 0.000 1.126 218 W HN 0.097 nan 8.180 nan 0.000 0.535 219 R N -0.369 120.267 120.500 0.226 0.000 2.073 219 R HA -0.263 4.081 4.340 0.006 0.000 0.234 219 R C 2.238 178.587 176.300 0.081 0.000 1.134 219 R CA 1.851 58.027 56.100 0.127 0.000 0.952 219 R CB -1.216 29.121 30.300 0.062 0.000 0.850 219 R HN 0.225 nan 8.270 nan 0.000 0.433 220 Y N 1.493 121.744 120.300 -0.083 0.000 2.081 220 Y HA -0.234 4.320 4.550 0.007 0.000 0.280 220 Y C 1.934 177.753 175.900 -0.136 0.000 1.163 220 Y CA 1.913 59.928 58.100 -0.141 0.000 1.135 220 Y CB -0.477 37.901 38.460 -0.137 0.000 0.970 220 Y HN 0.069 nan 8.280 nan 0.000 0.498 221 L N -1.132 119.987 121.223 -0.174 0.000 2.056 221 L HA -0.238 4.106 4.340 0.006 0.000 0.207 221 L C 2.332 179.197 176.870 -0.009 0.000 1.078 221 L CA 1.803 56.487 54.840 -0.260 0.000 0.749 221 L CB -0.963 41.048 42.059 -0.080 0.000 0.901 221 L HN 0.206 nan 8.230 nan 0.000 0.433 222 T N -0.372 114.280 114.554 0.163 0.000 2.684 222 T HA -0.165 4.189 4.350 0.006 0.000 0.267 222 T C 1.716 176.472 174.700 0.093 0.000 1.036 222 T CA 1.543 63.770 62.100 0.211 0.000 1.148 222 T CB -0.284 68.688 68.868 0.173 0.000 0.863 222 T HN 0.304 nan 8.240 nan 0.000 0.436 223 N N 1.496 120.178 118.700 -0.031 0.000 2.069 223 N HA -0.062 4.681 4.740 0.006 0.000 0.191 223 N C 2.161 177.654 175.510 -0.028 0.000 1.031 223 N CA 1.482 54.478 53.050 -0.089 0.000 0.852 223 N CB -0.689 37.610 38.487 -0.314 0.000 1.018 223 N HN 0.442 nan 8.380 nan 0.000 0.423 224 A N 0.404 123.123 122.820 -0.169 0.000 1.877 224 A HA -0.140 4.184 4.320 0.006 0.000 0.216 224 A C 1.920 179.504 177.584 0.000 0.000 1.186 224 A CA 1.125 52.995 52.037 -0.277 0.000 0.620 224 A CB -1.126 17.286 19.000 -0.980 0.000 0.822 224 A HN 0.410 nan 8.150 nan 0.000 0.443 225 Y N 0.932 121.334 120.300 0.171 0.000 2.497 225 Y HA -0.139 4.414 4.550 0.005 0.000 0.292 225 Y C 2.703 178.657 175.900 0.091 0.000 1.137 225 Y CA 0.987 59.212 58.100 0.207 0.000 1.285 225 Y CB 0.030 38.591 38.460 0.169 0.000 0.991 225 Y HN 0.493 nan 8.280 nan 0.000 0.556 226 S N -0.747 115.066 115.700 0.189 0.000 2.575 226 S HA 0.135 4.608 4.470 0.006 0.000 0.215 226 S C 0.559 175.200 174.600 0.068 0.000 0.966 226 S CA -0.318 57.949 58.200 0.110 0.000 0.911 226 S CB 0.125 63.375 63.200 0.084 0.000 0.780 226 S HN 0.020 nan 8.310 nan 0.000 0.514 227 R N 1.780 122.315 120.500 0.058 0.000 2.346 227 R HA 0.350 4.693 4.340 0.006 0.000 0.311 227 R C -0.255 175.976 176.300 -0.115 0.000 0.983 227 R CA -0.445 55.645 56.100 -0.017 0.000 0.880 227 R CB 1.163 31.450 30.300 -0.022 0.000 1.100 227 R HN 0.144 nan 8.270 nan 0.000 0.453 228 D N 2.052 122.339 120.400 -0.189 0.000 2.144 228 D HA -0.145 4.499 4.640 0.006 0.000 0.199 228 D C 1.089 176.913 176.300 -0.794 0.000 0.984 228 D CA 1.449 55.254 54.000 -0.324 0.000 0.834 228 D CB 0.377 41.084 40.800 -0.155 0.000 0.955 228 D HN 0.540 nan 8.370 nan 0.000 0.465 229 E N -0.555 119.038 120.200 -1.011 0.000 2.160 229 E HA -0.144 4.210 4.350 0.006 0.000 0.195 229 E C 1.547 177.722 176.600 -0.709 0.000 0.991 229 E CA 0.595 56.181 56.400 -1.355 0.000 0.810 229 E CB -0.147 28.980 29.700 -0.955 0.000 0.742 229 E HN 0.304 nan 8.360 nan 0.000 0.466 230 F N 0.294 119.895 119.950 -0.582 0.000 2.243 230 F HA 0.035 4.566 4.527 0.006 0.000 0.287 230 F C 2.127 177.707 175.800 -0.366 0.000 1.067 230 F CA 1.156 58.892 58.000 -0.440 0.000 1.304 230 F CB -0.633 38.126 39.000 -0.403 0.000 1.087 230 F HN -0.160 nan 8.300 nan 0.000 0.513 231 T N 0.942 115.221 114.554 -0.459 0.000 2.684 231 T HA -0.227 4.127 4.350 0.006 0.000 0.267 231 T C 1.575 176.060 174.700 -0.359 0.000 1.036 231 T CA 2.025 63.875 62.100 -0.415 0.000 1.148 231 T CB -0.665 68.119 68.868 -0.140 0.000 0.863 231 T HN 0.362 nan 8.240 nan 0.000 0.436 232 N N 0.604 119.112 118.700 -0.320 0.000 2.521 232 N HA -0.031 4.713 4.740 0.006 0.000 0.188 232 N C 1.293 176.674 175.510 -0.215 0.000 1.146 232 N CA 0.947 53.892 53.050 -0.175 0.000 0.893 232 N CB 0.118 38.609 38.487 0.007 0.000 0.975 232 N HN 0.507 nan 8.380 nan 0.000 0.451 233 T N -3.503 110.810 114.554 -0.400 0.000 3.040 233 T HA 0.222 4.576 4.350 0.006 0.000 0.266 233 T C 0.512 175.080 174.700 -0.219 0.000 1.005 233 T CA -0.386 61.489 62.100 -0.375 0.000 0.906 233 T CB -0.326 68.181 68.868 -0.602 0.000 1.082 233 T HN -0.023 nan 8.240 nan 0.000 0.531 234 C N 4.946 124.027 119.300 -0.364 0.000 2.514 234 C HA 0.536 5.000 4.460 0.006 0.000 0.392 234 C C -1.471 173.449 174.990 -0.117 0.000 1.294 234 C CA -1.532 57.258 59.018 -0.380 0.000 1.957 234 C CB 0.508 27.799 27.740 -0.747 0.000 2.541 234 C HN 0.478 nan 8.230 nan 0.000 0.569 235 P HA 0.169 nan 4.420 nan 0.000 0.274 235 P C -0.259 177.100 177.300 0.097 0.000 1.256 235 P CA -0.024 63.122 63.100 0.077 0.000 0.795 235 P CB 0.436 32.206 31.700 0.117 0.000 1.038 236 S N -0.293 115.460 115.700 0.089 0.000 2.584 236 S HA 0.030 4.503 4.470 0.006 0.000 0.270 236 S C 0.791 175.457 174.600 0.111 0.000 1.346 236 S CA -0.190 58.061 58.200 0.085 0.000 1.018 236 S CB -0.020 63.217 63.200 0.063 0.000 0.899 236 S HN 0.314 nan 8.310 nan 0.000 0.542 237 D N 1.386 121.840 120.400 0.091 0.000 2.123 237 D HA -0.069 4.574 4.640 0.006 0.000 0.196 237 D C 1.702 178.042 176.300 0.067 0.000 0.992 237 D CA 1.355 55.395 54.000 0.066 0.000 0.833 237 D CB -0.260 40.557 40.800 0.029 0.000 0.954 237 D HN 0.494 nan 8.370 nan 0.000 0.455 238 K N 0.555 120.992 120.400 0.062 0.000 2.009 238 K HA -0.143 4.180 4.320 0.006 0.000 0.210 238 K C 1.994 178.651 176.600 0.096 0.000 1.049 238 K CA 1.074 57.401 56.287 0.066 0.000 0.929 238 K CB -0.432 32.100 32.500 0.052 0.000 0.714 238 K HN -0.045 nan 8.250 nan 0.000 0.440 239 E N -0.006 120.253 120.200 0.099 0.000 2.085 239 E HA -0.123 4.231 4.350 0.006 0.000 0.194 239 E C 1.820 178.516 176.600 0.160 0.000 0.994 239 E CA 1.040 57.510 56.400 0.117 0.000 0.801 239 E CB -0.182 29.582 29.700 0.106 0.000 0.743 239 E HN 0.058 nan 8.360 nan 0.000 0.453 240 V N 0.594 120.609 119.914 0.169 0.000 2.343 240 V HA -0.244 3.880 4.120 0.006 0.000 0.247 240 V C 2.081 178.346 176.094 0.286 0.000 1.051 240 V CA 2.158 64.590 62.300 0.220 0.000 1.036 240 V CB -0.505 31.409 31.823 0.151 0.000 0.654 240 V HN 0.280 nan 8.190 nan 0.000 0.451 241 E N -0.101 120.230 120.200 0.217 0.000 2.051 241 E HA -0.182 4.171 4.350 0.006 0.000 0.192 241 E C 2.270 179.085 176.600 0.357 0.000 0.991 241 E CA 1.322 57.892 56.400 0.283 0.000 0.799 241 E CB -0.148 29.627 29.700 0.125 0.000 0.748 241 E HN 0.399 nan 8.360 nan 0.000 0.449 242 I N 1.302 122.014 120.570 0.236 0.000 2.151 242 I HA -0.276 3.898 4.170 0.006 0.000 0.243 242 I C 2.493 178.721 176.117 0.184 0.000 1.080 242 I CA 1.349 62.763 61.300 0.190 0.000 1.339 242 I CB -1.474 36.602 38.000 0.127 0.000 1.039 242 I HN 0.051 nan 8.210 nan 0.000 0.409 243 A N -0.718 122.221 122.820 0.198 0.000 2.139 243 A HA -0.224 4.100 4.320 0.006 0.000 0.221 243 A C 1.942 179.507 177.584 -0.031 0.000 1.159 243 A CA 1.515 53.615 52.037 0.105 0.000 0.662 243 A CB -0.835 18.258 19.000 0.154 0.000 0.796 243 A HN 0.531 nan 8.150 nan 0.000 0.463 244 Y N -0.529 119.826 120.300 0.092 0.000 2.467 244 Y HA 0.022 4.575 4.550 0.006 0.000 0.250 244 Y C 2.548 178.332 175.900 -0.194 0.000 1.155 244 Y CA 0.419 58.496 58.100 -0.039 0.000 1.249 244 Y CB 0.239 38.686 38.460 -0.021 0.000 1.146 244 Y HN 0.441 nan 8.280 nan 0.000 0.524 245 S N -0.531 115.228 115.700 0.100 0.000 2.402 245 S HA -0.209 4.264 4.470 0.006 0.000 0.233 245 S C 0.988 175.567 174.600 -0.036 0.000 1.030 245 S CA 1.961 60.209 58.200 0.080 0.000 1.003 245 S CB -0.226 63.064 63.200 0.149 0.000 0.813 245 S HN 0.305 nan 8.310 nan 0.000 0.477 246 D N 0.043 120.410 120.400 -0.054 0.000 2.368 246 D HA 0.354 4.998 4.640 0.006 0.000 0.218 246 D C 1.204 177.439 176.300 -0.108 0.000 1.112 246 D CA 0.069 54.030 54.000 -0.066 0.000 0.834 246 D CB 0.901 41.675 40.800 -0.043 0.000 0.953 246 D HN 0.405 nan 8.370 nan 0.000 0.505 247 V N -0.054 119.765 119.914 -0.158 0.000 2.948 247 V HA 0.287 4.411 4.120 0.006 0.000 0.234 247 V C 1.081 177.063 176.094 -0.186 0.000 1.205 247 V CA 0.165 62.366 62.300 -0.165 0.000 1.234 247 V CB -0.151 31.539 31.823 -0.221 0.000 1.020 247 V HN 0.124 nan 8.190 nan 0.000 0.491 248 A N 1.527 124.167 122.820 -0.300 0.000 2.462 248 A HA 0.446 4.769 4.320 0.006 0.000 0.243 248 A C 0.044 177.459 177.584 -0.282 0.000 1.076 248 A CA 0.287 52.086 52.037 -0.397 0.000 0.773 248 A CB 0.120 18.616 19.000 -0.841 0.000 1.010 248 A HN 0.278 nan 8.150 nan 0.000 0.493 249 K N 1.675 121.956 120.400 -0.198 0.000 2.259 249 K HA 0.403 4.727 4.320 0.006 0.000 0.249 249 K C -0.207 176.347 176.600 -0.077 0.000 0.942 249 K CA -0.579 55.638 56.287 -0.116 0.000 0.816 249 K CB 1.849 34.289 32.500 -0.100 0.000 1.155 249 K HN 0.798 nan 8.250 nan 0.000 0.428 250 R N 0.871 121.352 120.500 -0.032 0.000 2.637 250 R HA 0.330 4.674 4.340 0.006 0.000 0.269 250 R C 0.091 176.377 176.300 -0.023 0.000 1.089 250 R CA -0.560 55.535 56.100 -0.008 0.000 1.177 250 R CB 0.333 30.641 30.300 0.012 0.000 1.091 250 R HN 0.343 nan 8.270 nan 0.000 0.540 251 L N 1.996 123.211 121.223 -0.013 0.000 2.268 251 L HA 0.248 4.592 4.340 0.006 0.000 0.289 251 L C -0.321 176.548 176.870 -0.002 0.000 1.064 251 L CA -0.097 54.736 54.840 -0.012 0.000 0.824 251 L CB 1.063 43.121 42.059 -0.002 0.000 1.202 251 L HN 0.584 nan 8.230 nan 0.000 0.433 252 T N 1.871 116.421 114.554 -0.005 0.000 2.824 252 T HA 0.313 4.666 4.350 0.006 0.000 0.282 252 T C 0.014 174.713 174.700 -0.000 0.000 0.993 252 T CA -0.777 61.322 62.100 -0.001 0.000 0.967 252 T CB 2.396 71.262 68.868 -0.003 0.000 0.960 252 T HN 0.338 nan 8.240 nan 0.000 0.441 253 K N 0.000 120.402 120.400 0.003 0.000 2.780 253 K HA 0.000 4.323 4.320 0.006 0.000 0.191 253 K CA 0.000 56.289 56.287 0.003 0.000 0.838 253 K CB 0.000 32.503 32.500 0.005 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543