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 2pw8_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.008 38.000 0.013 0.000 1.214 17 V N 6.238 126.186 119.914 0.056 0.000 2.432 17 V HA 0.405 4.583 4.120 0.097 0.000 0.275 17 V C 0.945 177.070 176.094 0.053 0.000 1.043 17 V CA -0.188 62.142 62.300 0.050 0.000 0.925 17 V CB 1.092 32.945 31.823 0.050 0.000 0.985 17 V HN 0.853 nan 8.190 nan 0.000 0.466 18 E N 1.805 122.029 120.200 0.040 0.000 2.694 18 E HA -0.172 4.236 4.350 0.097 0.000 0.272 18 E C 0.558 177.182 176.600 0.040 0.000 1.040 18 E CA 0.927 57.349 56.400 0.036 0.000 0.809 18 E CB -1.099 28.625 29.700 0.039 0.000 1.389 18 E HN 0.980 nan 8.360 nan 0.000 0.413 19 G N 0.011 108.830 108.800 0.032 0.000 2.702 19 G HA2 0.699 4.717 3.960 0.097 0.000 0.254 19 G HA3 0.699 4.717 3.960 0.097 0.000 0.254 19 G C -0.045 174.861 174.900 0.010 0.000 1.380 19 G CA 0.357 45.471 45.100 0.024 0.000 1.042 19 G HN 0.297 nan 8.290 nan 0.000 0.557 20 S N -1.244 114.455 115.700 -0.001 0.000 2.661 20 S HA 0.506 5.034 4.470 0.097 0.000 0.285 20 S C -1.411 173.179 174.600 -0.017 0.000 1.138 20 S CA -0.827 57.371 58.200 -0.003 0.000 0.855 20 S CB 1.965 65.167 63.200 0.003 0.000 1.136 20 S HN 0.360 nan 8.310 nan 0.000 0.484 21 D N 1.728 122.124 120.400 -0.007 0.000 2.488 21 D HA 0.453 5.151 4.640 0.097 0.000 0.238 21 D C 0.558 176.863 176.300 0.008 0.000 1.138 21 D CA 0.539 54.536 54.000 -0.006 0.000 0.873 21 D CB 0.677 41.496 40.800 0.031 0.000 1.183 21 D HN 0.859 nan 8.370 nan 0.000 0.458 22 A N 2.952 125.773 122.820 0.003 0.000 2.445 22 A HA 0.134 4.512 4.320 0.097 0.000 0.242 22 A C 0.464 178.112 177.584 0.107 0.000 1.075 22 A CA -0.321 51.725 52.037 0.015 0.000 0.777 22 A CB 0.201 19.179 19.000 -0.036 0.000 1.013 22 A HN 0.539 nan 8.150 nan 0.000 0.493 23 E N 0.783 120.986 120.200 0.004 0.000 2.383 23 E HA 0.232 4.640 4.350 0.097 0.000 0.264 23 E C -0.494 176.049 176.600 -0.094 0.000 1.050 23 E CA -0.120 56.257 56.400 -0.038 0.000 0.896 23 E CB 0.632 30.296 29.700 -0.060 0.000 0.982 23 E HN 0.543 nan 8.360 nan 0.000 0.424 24 I N 2.136 122.586 120.570 -0.201 0.000 2.741 24 I HA -0.090 4.138 4.170 0.097 0.000 0.288 24 I C 1.444 177.486 176.117 -0.124 0.000 1.192 24 I CA 1.007 62.163 61.300 -0.240 0.000 1.426 24 I CB -0.128 37.728 38.000 -0.240 0.000 1.367 24 I HN 0.917 nan 8.210 nan 0.000 0.563 25 G N 5.389 114.138 108.800 -0.085 0.000 2.148 25 G HA2 -0.346 3.672 3.960 0.097 0.000 0.254 25 G HA3 -0.346 3.672 3.960 0.097 0.000 0.254 25 G C 0.827 175.554 174.900 -0.288 0.000 0.981 25 G CA 0.588 45.591 45.100 -0.161 0.000 0.670 25 G HN 0.819 nan 8.290 nan 0.000 0.528 26 M N -1.327 118.106 119.600 -0.279 0.000 2.419 26 M HA 0.427 4.965 4.480 0.097 0.000 0.264 26 M C 0.834 176.753 176.300 -0.635 0.000 1.082 26 M CA 1.829 56.907 55.300 -0.371 0.000 1.119 26 M CB 0.330 32.779 32.600 -0.252 0.000 1.398 26 M HN 0.105 nan 8.290 nan 0.000 0.453 27 S N 2.302 117.601 115.700 -0.667 0.000 2.128 27 S HA 0.340 4.869 4.470 0.097 0.000 0.157 27 S C -2.110 171.852 174.600 -1.063 0.000 1.650 27 S CA -1.024 56.543 58.200 -1.054 0.000 1.269 27 S CB 0.973 63.812 63.200 -0.601 0.000 1.227 27 S HN 0.308 nan 8.310 nan 0.000 0.405 28 P HA 0.048 nan 4.420 nan 0.000 0.245 28 P C 0.442 177.567 177.300 -0.291 0.000 1.212 28 P CA 0.208 62.985 63.100 -0.538 0.000 0.774 28 P CB -0.257 31.215 31.700 -0.380 0.000 0.999 29 W N -0.870 120.414 121.300 -0.026 0.000 3.290 29 W HA 0.400 5.118 4.660 0.097 0.000 0.287 29 W C 0.638 177.182 176.519 0.041 0.000 1.288 29 W CA -0.601 56.742 57.345 -0.002 0.000 1.725 29 W CB -1.342 28.108 29.460 -0.017 0.000 1.103 29 W HN -0.148 nan 8.180 nan 0.000 0.670 30 Q N 2.193 122.005 119.800 0.020 0.000 2.337 30 Q HA 0.320 4.719 4.340 0.097 0.000 0.270 30 Q C -0.768 175.371 176.000 0.231 0.000 1.002 30 Q CA 0.282 56.157 55.803 0.120 0.000 0.888 30 Q CB 0.998 29.692 28.738 -0.072 0.000 1.222 30 Q HN 0.109 nan 8.270 nan 0.000 0.400 31 V N 5.384 125.474 119.914 0.294 0.000 2.823 31 V HA 0.449 4.627 4.120 0.097 0.000 0.312 31 V C -0.534 175.791 176.094 0.384 0.000 1.072 31 V CA -0.892 61.585 62.300 0.295 0.000 0.937 31 V CB 1.988 33.946 31.823 0.225 0.000 1.013 31 V HN 0.959 nan 8.190 nan 0.000 0.430 32 M N 4.690 124.455 119.600 0.275 0.000 2.149 32 M HA 0.579 5.118 4.480 0.097 0.000 0.342 32 M C -1.425 174.966 176.300 0.152 0.000 1.068 32 M CA -0.822 54.590 55.300 0.186 0.000 0.991 32 M CB 1.316 33.773 32.600 -0.237 0.000 1.596 32 M HN 0.630 nan 8.290 nan 0.000 0.439 33 L N 6.150 127.481 121.223 0.181 0.000 2.290 33 L HA 0.527 4.925 4.340 0.097 0.000 0.284 33 L C -1.952 175.041 176.870 0.205 0.000 1.078 33 L CA 0.382 55.319 54.840 0.161 0.000 0.815 33 L CB 0.732 42.862 42.059 0.118 0.000 1.162 33 L HN 0.686 nan 8.230 nan 0.000 0.435 34 F N 5.209 125.152 119.950 -0.010 0.000 2.539 34 F HA 0.549 5.134 4.527 0.096 0.000 0.318 34 F C 0.292 176.077 175.800 -0.026 0.000 1.135 34 F CA -0.660 57.321 58.000 -0.032 0.000 0.915 34 F CB 1.282 40.252 39.000 -0.050 0.000 1.176 34 F HN 0.629 nan 8.300 nan 0.000 0.440 35 R N 1.492 121.752 120.500 -0.399 0.000 2.811 35 R HA 0.311 4.710 4.340 0.097 0.000 0.237 35 R C -0.136 175.997 176.300 -0.278 0.000 1.231 35 R CA -0.189 55.742 56.100 -0.281 0.000 1.070 35 R CB 0.534 30.658 30.300 -0.293 0.000 1.126 35 R HN 0.636 nan 8.270 nan 0.000 0.540 36 S N 1.935 117.579 115.700 -0.093 0.000 2.571 36 S HA 0.104 4.632 4.470 0.097 0.000 0.297 36 S C -1.853 172.692 174.600 -0.092 0.000 1.234 36 S CA -1.458 56.694 58.200 -0.081 0.000 1.120 36 S CB 0.081 63.250 63.200 -0.053 0.000 0.923 36 S HN 0.339 nan 8.310 nan 0.000 0.504 37 P HA 0.105 nan 4.420 nan 0.000 0.269 37 P C -0.844 176.337 177.300 -0.198 0.000 1.215 37 P CA -0.288 62.743 63.100 -0.115 0.000 0.780 37 P CB 0.361 32.001 31.700 -0.101 0.000 0.898 38 Q N 1.464 121.152 119.800 -0.187 0.000 2.300 38 Q HA 0.159 4.557 4.340 0.097 0.000 0.262 38 Q C 0.371 176.044 176.000 -0.546 0.000 1.109 38 Q CA 0.321 55.920 55.803 -0.340 0.000 0.905 38 Q CB 0.199 28.946 28.738 0.014 0.000 1.280 38 Q HN 0.480 nan 8.270 nan 0.000 0.426 39 E N 1.977 121.550 120.200 -1.046 0.000 2.423 39 E HA 0.370 4.778 4.350 0.097 0.000 0.280 39 E C -1.370 174.773 176.600 -0.761 0.000 1.030 39 E CA -1.009 54.991 56.400 -0.666 0.000 0.812 39 E CB 0.928 30.452 29.700 -0.293 0.000 1.313 39 E HN 0.378 nan 8.360 nan 0.000 0.456 40 L N 2.172 123.293 121.223 -0.171 0.000 2.416 40 L HA 0.188 4.586 4.340 0.097 0.000 0.272 40 L C -0.175 176.685 176.870 -0.017 0.000 1.161 40 L CA -0.103 54.766 54.840 0.047 0.000 0.845 40 L CB 0.353 42.477 42.059 0.109 0.000 1.119 40 L HN 0.742 nan 8.230 nan 0.000 0.464 41 L N 4.080 125.319 121.223 0.027 0.000 2.526 41 L HA 0.278 4.677 4.340 0.097 0.000 0.210 41 L C 0.156 177.072 176.870 0.076 0.000 1.048 41 L CA 0.046 54.899 54.840 0.022 0.000 0.852 41 L CB 0.685 42.742 42.059 -0.003 0.000 1.128 41 L HN 0.624 nan 8.230 nan 0.000 0.482 42 c N -1.727 116.944 118.600 0.118 0.000 3.231 42 c HA 0.556 5.184 4.570 0.097 0.000 0.343 42 c C 0.139 174.351 174.090 0.203 0.000 1.349 42 c CA -1.069 55.343 56.329 0.138 0.000 1.209 42 c CB 0.970 43.523 42.510 0.070 0.000 1.475 42 c HN 0.414 nan 8.230 nan 0.000 0.460 43 G N 0.263 109.195 108.800 0.220 0.000 2.502 43 G HA2 0.882 4.900 3.960 0.097 0.000 0.305 43 G HA3 0.882 4.900 3.960 0.097 0.000 0.305 43 G C -0.511 174.513 174.900 0.206 0.000 1.190 43 G CA 0.500 45.760 45.100 0.266 0.000 0.933 43 G HN 1.682 nan 8.290 nan 0.000 0.503 44 A N -1.005 121.951 122.820 0.227 0.000 2.493 44 A HA 0.834 5.212 4.320 0.097 0.000 0.300 44 A C -0.722 177.001 177.584 0.232 0.000 1.152 44 A CA 0.045 52.205 52.037 0.205 0.000 0.643 44 A CB 1.188 20.300 19.000 0.188 0.000 1.316 44 A HN 1.781 nan 8.150 nan 0.000 0.469 45 S N -0.353 115.485 115.700 0.230 0.000 2.546 45 S HA 0.584 5.112 4.470 0.097 0.000 0.272 45 S C -1.480 173.261 174.600 0.236 0.000 1.140 45 S CA -0.477 57.875 58.200 0.254 0.000 0.920 45 S CB 1.118 64.456 63.200 0.229 0.000 1.083 45 S HN 1.090 nan 8.310 nan 0.000 0.476 46 L N 6.625 128.001 121.223 0.255 0.000 2.278 46 L HA 0.478 4.876 4.340 0.097 0.000 0.287 46 L C 0.696 177.667 176.870 0.170 0.000 1.072 46 L CA -0.193 54.776 54.840 0.215 0.000 0.819 46 L CB 0.702 42.878 42.059 0.194 0.000 1.176 46 L HN 0.920 nan 8.230 nan 0.000 0.435 47 I N 1.075 121.751 120.570 0.177 0.000 4.139 47 I HA 0.249 4.477 4.170 0.097 0.000 0.335 47 I C 0.493 176.693 176.117 0.138 0.000 1.327 47 I CA -0.051 61.324 61.300 0.125 0.000 1.112 47 I CB 0.535 38.609 38.000 0.123 0.000 1.058 47 I HN 0.557 nan 8.210 nan 0.000 0.396 48 S N 0.438 116.269 115.700 0.218 0.000 2.694 48 S HA 0.174 4.703 4.470 0.097 0.000 0.273 48 S C -0.121 174.719 174.600 0.400 0.000 1.180 48 S CA 0.041 58.414 58.200 0.289 0.000 0.864 48 S CB 0.644 64.029 63.200 0.309 0.000 1.198 48 S HN 0.257 nan 8.310 nan 0.000 0.499 49 D N -0.181 120.473 120.400 0.423 0.000 2.348 49 D HA 0.042 4.740 4.640 0.097 0.000 0.216 49 D C 1.096 177.491 176.300 0.158 0.000 0.970 49 D CA 0.625 54.801 54.000 0.294 0.000 0.889 49 D CB -0.155 40.623 40.800 -0.036 0.000 0.912 49 D HN 0.543 nan 8.370 nan 0.000 0.524 50 R N -2.076 118.512 120.500 0.146 0.000 2.539 50 R HA 0.238 4.636 4.340 0.097 0.000 0.342 50 R C -1.068 175.088 176.300 -0.240 0.000 0.941 50 R CA -0.436 55.626 56.100 -0.065 0.000 1.146 50 R CB 0.596 30.806 30.300 -0.151 0.000 1.541 50 R HN -0.014 nan 8.270 nan 0.000 0.525 51 W N 0.089 121.455 121.300 0.111 0.000 2.739 51 W HA 0.527 5.241 4.660 0.089 0.000 0.331 51 W C -0.927 175.662 176.519 0.117 0.000 1.049 51 W CA -0.728 56.679 57.345 0.104 0.000 1.234 51 W CB 1.978 31.483 29.460 0.075 0.000 1.404 51 W HN -0.353 nan 8.180 nan 0.000 0.477 52 V N 4.698 124.831 119.914 0.365 0.000 2.604 52 V HA 0.454 4.633 4.120 0.097 0.000 0.305 52 V C -0.867 175.408 176.094 0.302 0.000 1.043 52 V CA -1.063 61.407 62.300 0.284 0.000 0.888 52 V CB 1.673 33.620 31.823 0.207 0.000 0.995 52 V HN 0.357 nan 8.190 nan 0.000 0.429 53 L N 4.369 125.747 121.223 0.258 0.000 2.309 53 L HA 0.872 5.270 4.340 0.097 0.000 0.282 53 L C -0.042 176.953 176.870 0.209 0.000 1.036 53 L CA 0.962 55.950 54.840 0.246 0.000 0.806 53 L CB 1.827 44.020 42.059 0.223 0.000 1.220 53 L HN 0.845 nan 8.230 nan 0.000 0.429 54 T N 2.813 117.480 114.554 0.189 0.000 2.671 54 T HA 0.794 5.203 4.350 0.097 0.000 0.300 54 T C -1.320 173.424 174.700 0.074 0.000 1.238 54 T CA -0.072 62.103 62.100 0.126 0.000 1.020 54 T CB 1.176 70.101 68.868 0.095 0.000 1.503 54 T HN 0.870 nan 8.240 nan 0.000 0.497 55 A N 0.721 123.526 122.820 -0.024 0.000 2.363 55 A HA 0.694 5.072 4.320 0.097 0.000 0.270 55 A C 1.546 178.986 177.584 -0.239 0.000 1.121 55 A CA 0.304 52.270 52.037 -0.117 0.000 0.800 55 A CB 0.150 19.022 19.000 -0.214 0.000 1.052 55 A HN 1.201 nan 8.150 nan 0.000 0.493 56 A N 1.460 124.095 122.820 -0.308 0.000 1.940 56 A HA -0.204 4.174 4.320 0.097 0.000 0.219 56 A C 1.799 179.120 177.584 -0.439 0.000 1.176 56 A CA 1.920 53.641 52.037 -0.527 0.000 0.631 56 A CB -1.057 17.197 19.000 -1.244 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.446 57 H N -2.100 116.845 119.070 -0.207 0.000 2.545 57 H HA -0.042 4.572 4.556 0.097 0.000 0.282 57 H C 1.741 177.083 175.328 0.024 0.000 1.020 57 H CA 1.237 57.310 56.048 0.041 0.000 1.243 57 H CB -0.717 29.146 29.762 0.168 0.000 1.377 57 H HN 0.424 nan 8.280 nan 0.000 0.581 58 c N 1.206 119.538 118.600 -0.447 0.000 2.448 58 c HA 0.222 4.850 4.570 0.097 0.000 0.280 58 c C 1.408 175.447 174.090 -0.085 0.000 1.398 58 c CA -0.066 56.128 56.329 -0.225 0.000 1.774 58 c CB -0.742 41.633 42.510 -0.225 0.000 1.888 58 c HN 0.361 nan 8.230 nan 0.000 0.519 59 L N -0.085 121.086 121.223 -0.086 0.000 2.286 59 L HA 0.444 4.843 4.340 0.097 0.000 0.265 59 L C 0.568 177.418 176.870 -0.034 0.000 1.012 59 L CA -0.235 54.575 54.840 -0.049 0.000 0.818 59 L CB 1.483 43.515 42.059 -0.046 0.000 1.337 59 L HN 0.073 nan 8.230 nan 0.000 0.438 60 T N -3.567 110.962 114.554 -0.042 0.000 2.912 60 T HA 0.175 4.584 4.350 0.097 0.000 0.280 60 T C 0.931 175.602 174.700 -0.048 0.000 0.989 60 T CA -0.736 61.335 62.100 -0.048 0.000 0.995 60 T CB 1.228 70.069 68.868 -0.045 0.000 1.077 60 T HN 0.658 nan 8.240 nan 0.000 0.531 61 E N 1.443 121.606 120.200 -0.061 0.000 2.171 61 E HA -0.217 4.191 4.350 0.097 0.000 0.197 61 E C 1.276 177.852 176.600 -0.039 0.000 0.997 61 E CA 1.201 57.567 56.400 -0.057 0.000 0.810 61 E CB -0.734 28.919 29.700 -0.079 0.000 0.738 61 E HN 0.637 nan 8.360 nan 0.000 0.467 62 N N 1.237 119.915 118.700 -0.038 0.000 2.512 62 N HA -0.070 4.728 4.740 0.097 0.000 0.183 62 N C 0.640 176.135 175.510 -0.025 0.000 1.073 62 N CA 0.778 53.810 53.050 -0.029 0.000 0.911 62 N CB 0.006 38.476 38.487 -0.029 0.000 0.964 62 N HN 0.223 nan 8.380 nan 0.000 0.447 63 D N 0.148 120.531 120.400 -0.028 0.000 2.348 63 D HA 0.151 4.849 4.640 0.097 0.000 0.211 63 D C 0.446 176.731 176.300 -0.026 0.000 0.998 63 D CA 0.355 54.336 54.000 -0.031 0.000 0.873 63 D CB 0.858 41.636 40.800 -0.038 0.000 0.925 63 D HN 0.212 nan 8.370 nan 0.000 0.524 64 L N 0.237 121.455 121.223 -0.009 0.000 2.371 64 L HA 0.516 4.914 4.340 0.097 0.000 0.262 64 L C -0.648 176.246 176.870 0.041 0.000 1.006 64 L CA -0.826 54.022 54.840 0.014 0.000 0.818 64 L CB 2.528 44.595 42.059 0.013 0.000 1.354 64 L HN -0.319 nan 8.230 nan 0.000 0.415 65 L N 1.597 122.874 121.223 0.090 0.000 2.333 65 L HA 0.746 5.144 4.340 0.097 0.000 0.263 65 L C -0.581 176.354 176.870 0.110 0.000 1.014 65 L CA -1.156 53.742 54.840 0.096 0.000 0.820 65 L CB 2.467 44.603 42.059 0.128 0.000 1.352 65 L HN 0.363 nan 8.230 nan 0.000 0.421 66 V N -0.692 119.270 119.914 0.081 0.000 2.547 66 V HA 0.659 4.837 4.120 0.097 0.000 0.299 66 V C -0.543 175.583 176.094 0.054 0.000 1.040 66 V CA -0.770 61.583 62.300 0.088 0.000 0.913 66 V CB 1.586 33.466 31.823 0.095 0.000 0.992 66 V HN 0.735 nan 8.190 nan 0.000 0.449 67 R N 4.252 124.770 120.500 0.030 0.000 2.393 67 R HA 0.776 5.174 4.340 0.097 0.000 0.315 67 R C -1.131 175.194 176.300 0.042 0.000 0.952 67 R CA -0.491 55.596 56.100 -0.022 0.000 0.842 67 R CB 1.949 32.146 30.300 -0.172 0.000 1.163 67 R HN 0.777 nan 8.270 nan 0.000 0.450 68 I N 0.512 121.120 120.570 0.064 0.000 2.530 68 I HA 0.488 4.717 4.170 0.097 0.000 0.297 68 I C 0.958 177.131 176.117 0.094 0.000 1.011 68 I CA -0.628 60.739 61.300 0.112 0.000 1.107 68 I CB 2.158 40.236 38.000 0.129 0.000 1.285 68 I HN 0.874 nan 8.210 nan 0.000 0.436 69 G N 3.160 112.033 108.800 0.122 0.000 2.141 69 G HA2 -0.204 3.814 3.960 0.097 0.000 0.231 69 G HA3 -0.204 3.814 3.960 0.097 0.000 0.231 69 G C 0.067 175.007 174.900 0.068 0.000 0.984 69 G CA -0.428 44.740 45.100 0.112 0.000 0.660 69 G HN 0.577 nan 8.290 nan 0.000 0.525 70 K N -1.085 119.398 120.400 0.139 0.000 2.118 70 K HA 0.586 4.964 4.320 0.097 0.000 0.264 70 K C 0.750 177.564 176.600 0.356 0.000 1.000 70 K CA -0.295 56.087 56.287 0.158 0.000 0.929 70 K CB 1.199 33.724 32.500 0.043 0.000 1.021 70 K HN 0.326 nan 8.250 nan 0.000 0.463 71 H N -0.270 118.902 119.070 0.171 0.000 2.067 71 H HA 0.104 4.718 4.556 0.097 0.000 0.220 71 H C 0.122 175.634 175.328 0.307 0.000 0.883 71 H CA 0.256 56.431 56.048 0.212 0.000 1.042 71 H CB 0.299 30.093 29.762 0.053 0.000 1.305 71 H HN 0.481 nan 8.280 nan 0.000 0.430 72 S N 0.995 116.768 115.700 0.121 0.000 2.549 72 S HA 0.030 4.558 4.470 0.097 0.000 0.283 72 S C 1.530 176.092 174.600 -0.063 0.000 1.320 72 S CA -0.102 58.108 58.200 0.016 0.000 1.058 72 S CB 0.627 63.820 63.200 -0.012 0.000 0.882 72 S HN 0.547 nan 8.310 nan 0.000 0.498 73 R N 2.204 122.662 120.500 -0.070 0.000 2.073 73 R HA -0.102 4.296 4.340 0.097 0.000 0.234 73 R C 1.969 178.093 176.300 -0.292 0.000 1.134 73 R CA 2.306 58.184 56.100 -0.370 0.000 0.952 73 R CB -0.709 29.559 30.300 -0.054 0.000 0.850 73 R HN 0.876 nan 8.270 nan 0.000 0.433 74 T N -2.286 112.191 114.554 -0.128 0.000 3.023 74 T HA 0.225 4.634 4.350 0.097 0.000 0.249 74 T C 0.903 175.560 174.700 -0.071 0.000 1.050 74 T CA -0.374 61.678 62.100 -0.080 0.000 1.088 74 T CB 0.087 68.941 68.868 -0.023 0.000 0.946 74 T HN 0.070 nan 8.240 nan 0.000 0.480 75 R N 0.965 121.424 120.500 -0.069 0.000 2.643 75 R HA 0.314 4.712 4.340 0.097 0.000 0.270 75 R C -0.049 176.220 176.300 -0.053 0.000 1.061 75 R CA -0.410 55.662 56.100 -0.047 0.000 1.107 75 R CB 0.317 30.584 30.300 -0.055 0.000 0.999 75 R HN 0.364 nan 8.270 nan 0.000 0.460 76 Y N 1.842 122.070 120.300 -0.120 0.000 2.330 76 Y HA 0.263 4.871 4.550 0.097 0.000 0.387 76 Y C -0.012 175.822 175.900 -0.110 0.000 1.365 76 Y CA -0.352 57.668 58.100 -0.135 0.000 1.828 76 Y CB 0.697 39.089 38.460 -0.114 0.000 1.696 76 Y HN 0.498 nan 8.280 nan 0.000 0.616 77 R N 1.167 121.141 120.500 -0.878 0.000 2.633 77 R HA 0.176 4.574 4.340 0.097 0.000 0.256 77 R C -0.913 175.203 176.300 -0.306 0.000 1.131 77 R CA 0.209 55.929 56.100 -0.634 0.000 0.994 77 R CB 0.333 30.461 30.300 -0.286 0.000 1.261 77 R HN 0.969 nan 8.270 nan 0.000 0.446 78 N N 1.927 120.513 118.700 -0.189 0.000 2.900 78 N HA -0.257 4.541 4.740 0.097 0.000 0.240 78 N C 0.443 175.880 175.510 -0.121 0.000 0.953 78 N CA 1.584 54.573 53.050 -0.102 0.000 0.950 78 N CB -0.864 37.582 38.487 -0.068 0.000 1.102 78 N HN 0.544 nan 8.380 nan 0.000 0.593 79 I N -0.049 120.390 120.570 -0.219 0.000 3.518 79 I HA 0.022 4.250 4.170 0.097 0.000 0.260 79 I C 1.118 177.112 176.117 -0.205 0.000 1.148 79 I CA -0.042 61.075 61.300 -0.304 0.000 1.440 79 I CB 0.090 37.784 38.000 -0.510 0.000 1.485 79 I HN 0.189 nan 8.210 nan 0.000 0.456 80 E N 2.929 123.002 120.200 -0.212 0.000 2.345 80 E HA 0.243 4.651 4.350 0.097 0.000 0.259 80 E C -0.288 176.290 176.600 -0.036 0.000 1.117 80 E CA -0.567 55.768 56.400 -0.109 0.000 0.913 80 E CB 1.341 30.959 29.700 -0.136 0.000 1.057 80 E HN -0.086 nan 8.360 nan 0.000 0.432 81 K N 2.533 122.945 120.400 0.020 0.000 2.397 81 K HA 0.364 4.742 4.320 0.097 0.000 0.253 81 K C -1.330 175.299 176.600 0.048 0.000 0.932 81 K CA -0.742 55.574 56.287 0.049 0.000 0.795 81 K CB 1.251 33.793 32.500 0.070 0.000 1.159 81 K HN 0.654 nan 8.250 nan 0.000 0.424 82 I N 2.441 123.044 120.570 0.054 0.000 2.339 82 I HA 0.228 4.456 4.170 0.097 0.000 0.290 82 I C -0.143 175.992 176.117 0.031 0.000 0.994 82 I CA -0.573 60.746 61.300 0.032 0.000 1.191 82 I CB 1.934 39.946 38.000 0.020 0.000 1.343 82 I HN 0.361 nan 8.210 nan 0.000 0.458 83 S N 6.776 122.495 115.700 0.032 0.000 2.513 83 S HA 0.632 5.161 4.470 0.097 0.000 0.299 83 S C -0.219 174.393 174.600 0.019 0.000 1.087 83 S CA -0.775 57.440 58.200 0.025 0.000 1.012 83 S CB 1.919 65.137 63.200 0.030 0.000 1.044 83 S HN 0.447 nan 8.310 nan 0.000 0.485 84 M N 2.225 121.828 119.600 0.005 0.000 2.197 84 M HA 0.424 4.962 4.480 0.097 0.000 0.305 84 M C -1.122 175.167 176.300 -0.018 0.000 1.162 84 M CA -0.589 54.709 55.300 -0.003 0.000 1.099 84 M CB 0.239 32.833 32.600 -0.010 0.000 1.430 84 M HN 0.321 nan 8.290 nan 0.000 0.481 85 L N 0.572 121.779 121.223 -0.026 0.000 2.317 85 L HA 0.276 4.674 4.340 0.097 0.000 0.281 85 L C 1.006 177.836 176.870 -0.067 0.000 1.024 85 L CA 0.184 54.995 54.840 -0.049 0.000 0.810 85 L CB 1.045 43.081 42.059 -0.038 0.000 1.240 85 L HN 0.753 nan 8.230 nan 0.000 0.427 86 E N 1.365 121.508 120.200 -0.095 0.000 2.102 86 E HA 0.059 4.468 4.350 0.097 0.000 0.190 86 E C 0.007 176.541 176.600 -0.111 0.000 0.971 86 E CA 0.791 57.136 56.400 -0.091 0.000 0.821 86 E CB 0.571 30.212 29.700 -0.097 0.000 0.777 86 E HN 0.342 nan 8.360 nan 0.000 0.460 87 K N 0.120 120.430 120.400 -0.150 0.000 2.568 87 K HA 0.383 4.761 4.320 0.097 0.000 0.273 87 K C -1.548 174.865 176.600 -0.312 0.000 0.951 87 K CA -0.583 55.542 56.287 -0.270 0.000 0.854 87 K CB 1.770 34.066 32.500 -0.341 0.000 1.424 87 K HN 0.008 nan 8.250 nan 0.000 0.427 88 I N 2.484 122.796 120.570 -0.429 0.000 2.433 88 I HA 0.377 4.606 4.170 0.097 0.000 0.292 88 I C -1.141 174.691 176.117 -0.475 0.000 1.001 88 I CA -0.830 60.314 61.300 -0.260 0.000 1.119 88 I CB 1.218 39.148 38.000 -0.116 0.000 1.289 88 I HN 0.409 nan 8.210 nan 0.000 0.438 89 Y N 6.284 126.671 120.300 0.145 0.000 2.331 89 Y HA 0.570 5.168 4.550 0.080 0.000 0.334 89 Y C -0.199 175.916 175.900 0.358 0.000 0.960 89 Y CA -0.615 57.609 58.100 0.208 0.000 1.130 89 Y CB 1.362 39.931 38.460 0.181 0.000 1.164 89 Y HN 0.295 nan 8.280 nan 0.000 0.458 90 I N 3.104 123.898 120.570 0.373 0.000 2.460 90 I HA 0.188 4.416 4.170 0.097 0.000 0.298 90 I C 0.225 176.418 176.117 0.128 0.000 0.989 90 I CA -1.001 60.426 61.300 0.211 0.000 1.173 90 I CB 1.004 39.067 38.000 0.104 0.000 1.338 90 I HN 0.616 nan 8.210 nan 0.000 0.456 91 H N 8.093 126.922 119.070 -0.402 0.000 3.070 91 H HA 0.031 4.651 4.556 0.107 0.000 0.313 91 H C -1.652 173.567 175.328 -0.182 0.000 0.997 91 H CA -1.022 54.557 56.048 -0.781 0.000 1.438 91 H CB 1.275 30.510 29.762 -0.878 0.000 1.455 91 H HN 0.351 nan 8.280 nan 0.000 0.575 92 P HA -0.090 nan 4.420 nan 0.000 0.225 92 P C 0.446 177.863 177.300 0.194 0.000 1.148 92 P CA 1.124 64.291 63.100 0.112 0.000 0.779 92 P CB 0.268 32.014 31.700 0.076 0.000 0.780 93 R N -1.505 119.213 120.500 0.363 0.000 2.507 93 R HA 0.121 4.519 4.340 0.097 0.000 0.298 93 R C 0.238 176.582 176.300 0.073 0.000 0.999 93 R CA -0.712 55.488 56.100 0.165 0.000 1.082 93 R CB -0.470 29.897 30.300 0.112 0.000 1.246 93 R HN 0.113 nan 8.270 nan 0.000 0.553 94 Y N 2.366 122.675 120.300 0.015 0.000 2.804 94 Y HA -0.088 4.517 4.550 0.092 0.000 0.338 94 Y C -0.001 175.896 175.900 -0.005 0.000 1.252 94 Y CA -0.417 57.675 58.100 -0.013 0.000 1.576 94 Y CB 0.014 38.513 38.460 0.064 0.000 1.223 94 Y HN -0.074 nan 8.280 nan 0.000 0.536 95 N N 8.617 127.100 118.700 -0.361 0.000 3.091 95 N HA 0.036 4.834 4.740 0.097 0.000 0.255 95 N C -0.209 174.942 175.510 -0.598 0.000 1.204 95 N CA -0.632 52.115 53.050 -0.506 0.000 0.990 95 N CB -0.254 38.047 38.487 -0.310 0.000 1.260 95 N HN 0.808 nan 8.380 nan 0.000 0.502 96 W N 2.854 123.671 121.300 -0.804 0.000 2.888 96 W HA 0.130 4.844 4.660 0.091 0.000 0.412 96 W C 0.400 176.739 176.519 -0.299 0.000 0.916 96 W CA -0.526 56.498 57.345 -0.536 0.000 2.070 96 W CB -0.860 28.307 29.460 -0.488 0.000 0.838 96 W HN 0.302 nan 8.180 nan 0.000 0.717 97 E N 2.605 122.596 120.200 -0.348 0.000 2.504 97 E HA -0.370 4.038 4.350 0.097 0.000 0.252 97 E C 1.486 177.895 176.600 -0.317 0.000 1.018 97 E CA 3.244 59.474 56.400 -0.284 0.000 1.151 97 E CB -0.555 28.990 29.700 -0.260 0.000 1.081 97 E HN 0.438 nan 8.360 nan 0.000 0.509 98 N N -0.777 117.721 118.700 -0.337 0.000 2.194 98 N HA 0.102 4.900 4.740 0.097 0.000 0.231 98 N C -0.311 174.925 175.510 -0.456 0.000 1.247 98 N CA -0.051 52.722 53.050 -0.462 0.000 0.884 98 N CB 0.686 38.954 38.487 -0.365 0.000 1.146 98 N HN 0.152 nan 8.380 nan 0.000 0.516 99 L N 0.523 121.592 121.223 -0.256 0.000 3.865 99 L HA -0.206 4.192 4.340 0.097 0.000 0.408 99 L C -0.446 176.479 176.870 0.092 0.000 1.209 99 L CA 0.287 55.126 54.840 -0.002 0.000 0.940 99 L CB -2.486 39.596 42.059 0.039 0.000 1.971 99 L HN 0.363 nan 8.230 nan 0.000 0.899 100 D N 0.833 121.223 120.400 -0.017 0.000 2.443 100 D HA 0.284 4.983 4.640 0.097 0.000 0.239 100 D C 0.925 177.245 176.300 0.034 0.000 1.136 100 D CA 0.327 54.331 54.000 0.007 0.000 0.879 100 D CB 0.380 41.140 40.800 -0.067 0.000 1.195 100 D HN 0.251 nan 8.370 nan 0.000 0.443 101 R N 1.383 121.867 120.500 -0.027 0.000 3.336 101 R HA -0.212 4.186 4.340 0.097 0.000 0.260 101 R C -0.786 175.507 176.300 -0.011 0.000 1.032 101 R CA 0.510 56.501 56.100 -0.182 0.000 0.693 101 R CB -1.580 28.368 30.300 -0.587 0.000 1.134 101 R HN 0.431 nan 8.270 nan 0.000 0.433 102 D N 1.370 121.833 120.400 0.106 0.000 2.508 102 D HA 0.324 5.022 4.640 0.097 0.000 0.224 102 D C -0.256 176.038 176.300 -0.010 0.000 1.171 102 D CA 0.139 54.200 54.000 0.102 0.000 1.006 102 D CB 0.133 41.095 40.800 0.270 0.000 1.073 102 D HN 0.389 nan 8.370 nan 0.000 0.513 103 I N 1.185 121.679 120.570 -0.126 0.000 2.722 103 I HA 0.650 4.879 4.170 0.097 0.000 0.292 103 I C -1.810 174.272 176.117 -0.058 0.000 1.267 103 I CA -0.510 60.770 61.300 -0.034 0.000 1.036 103 I CB 1.667 39.695 38.000 0.045 0.000 1.281 103 I HN 0.280 nan 8.210 nan 0.000 0.423 104 A N 7.023 129.932 122.820 0.148 0.000 2.587 104 A HA 0.864 5.243 4.320 0.097 0.000 0.293 104 A C -2.143 175.706 177.584 0.443 0.000 1.087 104 A CA -0.557 51.663 52.037 0.306 0.000 0.692 104 A CB 1.819 20.892 19.000 0.120 0.000 1.291 104 A HN 0.637 nan 8.150 nan 0.000 0.407 105 L N 0.812 122.365 121.223 0.550 0.000 2.354 105 L HA 0.705 5.103 4.340 0.097 0.000 0.269 105 L C -0.656 176.531 176.870 0.527 0.000 1.005 105 L CA -0.348 54.797 54.840 0.508 0.000 0.819 105 L CB 2.156 44.455 42.059 0.400 0.000 1.311 105 L HN 0.773 nan 8.230 nan 0.000 0.423 106 M N 3.263 123.136 119.600 0.456 0.000 2.259 106 M HA 0.389 4.927 4.480 0.097 0.000 0.304 106 M C -0.851 175.506 176.300 0.096 0.000 1.019 106 M CA -0.503 54.951 55.300 0.256 0.000 0.922 106 M CB 2.367 35.055 32.600 0.147 0.000 1.600 106 M HN 0.333 nan 8.290 nan 0.000 0.433 107 K N 4.206 124.498 120.400 -0.181 0.000 2.211 107 K HA 0.559 4.937 4.320 0.097 0.000 0.275 107 K C -0.997 175.401 176.600 -0.337 0.000 1.024 107 K CA -0.479 55.405 56.287 -0.672 0.000 0.887 107 K CB 0.882 32.819 32.500 -0.938 0.000 1.084 107 K HN 0.721 nan 8.250 nan 0.000 0.463 108 L N 4.676 125.718 121.223 -0.301 0.000 2.461 108 L HA 0.073 4.471 4.340 0.097 0.000 0.272 108 L C 1.579 178.362 176.870 -0.145 0.000 1.197 108 L CA -0.116 54.632 54.840 -0.153 0.000 0.836 108 L CB 0.489 42.494 42.059 -0.089 0.000 1.105 108 L HN 0.769 nan 8.230 nan 0.000 0.477 109 K N 1.237 121.585 120.400 -0.087 0.000 2.063 109 K HA -0.065 4.313 4.320 0.097 0.000 0.208 109 K C 0.100 176.664 176.600 -0.060 0.000 1.048 109 K CA 1.495 57.742 56.287 -0.067 0.000 0.928 109 K CB 0.141 32.615 32.500 -0.042 0.000 0.713 109 K HN 0.497 nan 8.250 nan 0.000 0.442 110 K N 0.439 120.809 120.400 -0.051 0.000 2.426 110 K HA 0.313 4.692 4.320 0.097 0.000 0.251 110 K C -2.746 173.828 176.600 -0.042 0.000 0.941 110 K CA -2.165 54.097 56.287 -0.042 0.000 0.808 110 K CB 2.019 34.503 32.500 -0.027 0.000 1.265 110 K HN -0.140 nan 8.250 nan 0.000 0.432 111 P HA 0.008 nan 4.420 nan 0.000 0.271 111 P C -0.305 176.974 177.300 -0.035 0.000 1.218 111 P CA -0.426 62.651 63.100 -0.038 0.000 0.780 111 P CB 0.628 32.298 31.700 -0.050 0.000 0.901 112 V N -0.593 119.314 119.914 -0.010 0.000 2.617 112 V HA 0.767 4.945 4.120 0.097 0.000 0.298 112 V C 0.171 176.203 176.094 -0.103 0.000 1.048 112 V CA -1.263 61.043 62.300 0.010 0.000 0.964 112 V CB 0.841 32.733 31.823 0.115 0.000 1.004 112 V HN 0.683 nan 8.190 nan 0.000 0.466 113 A N 3.788 126.565 122.820 -0.072 0.000 2.388 113 A HA 0.727 5.106 4.320 0.097 0.000 0.257 113 A C -0.320 177.282 177.584 0.031 0.000 1.095 113 A CA -0.299 51.655 52.037 -0.139 0.000 0.791 113 A CB -0.112 18.860 19.000 -0.047 0.000 1.029 113 A HN 0.701 nan 8.150 nan 0.000 0.489 114 F N 1.001 120.980 119.950 0.048 0.000 2.370 114 F HA 0.616 5.201 4.527 0.096 0.000 0.319 114 F C 1.231 177.083 175.800 0.086 0.000 1.129 114 F CA -0.326 57.718 58.000 0.073 0.000 1.109 114 F CB 1.056 40.099 39.000 0.070 0.000 1.262 114 F HN 0.757 nan 8.300 nan 0.000 0.534 115 S N -1.128 114.758 115.700 0.309 0.000 2.752 115 S HA 0.334 4.863 4.470 0.097 0.000 0.284 115 S C -0.046 174.569 174.600 0.026 0.000 1.189 115 S CA -0.757 57.535 58.200 0.154 0.000 0.835 115 S CB 1.236 64.547 63.200 0.185 0.000 1.192 115 S HN 0.354 nan 8.310 nan 0.000 0.506 116 D N -0.047 120.236 120.400 -0.194 0.000 2.265 116 D HA 0.017 4.715 4.640 0.097 0.000 0.208 116 D C 0.694 176.654 176.300 -0.567 0.000 0.977 116 D CA 1.570 55.289 54.000 -0.468 0.000 0.871 116 D CB -0.281 40.059 40.800 -0.766 0.000 0.925 116 D HN 0.607 nan 8.370 nan 0.000 0.485 117 Y N -0.779 119.511 120.300 -0.016 0.000 2.444 117 Y HA 0.369 4.977 4.550 0.097 0.000 0.249 117 Y C 0.633 176.514 175.900 -0.032 0.000 1.134 117 Y CA -0.201 57.870 58.100 -0.048 0.000 1.261 117 Y CB 0.855 39.296 38.460 -0.031 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.800 121.454 120.570 0.139 0.000 2.468 118 I HA 0.324 4.552 4.170 0.097 0.000 0.285 118 I C -0.981 175.205 176.117 0.114 0.000 1.039 118 I CA -0.487 60.899 61.300 0.144 0.000 1.074 118 I CB 1.669 39.804 38.000 0.225 0.000 1.228 118 I HN 0.093 nan 8.210 nan 0.000 0.436 119 H N 6.982 125.958 119.070 -0.158 0.000 3.112 119 H HA 0.342 4.957 4.556 0.098 0.000 0.347 119 H C -3.016 172.179 175.328 -0.222 0.000 1.188 119 H CA -1.140 54.669 56.048 -0.400 0.000 1.240 119 H CB 3.492 33.148 29.762 -0.177 0.000 1.920 119 H HN 0.221 nan 8.280 nan 0.000 0.535 120 P HA 0.084 nan 4.420 nan 0.000 0.274 120 P C -0.302 177.052 177.300 0.091 0.000 1.237 120 P CA -0.309 62.699 63.100 -0.154 0.000 0.793 120 P CB 1.910 33.440 31.700 -0.284 0.000 0.977 121 V N 2.022 121.890 119.914 -0.077 0.000 2.837 121 V HA 0.255 4.434 4.120 0.097 0.000 0.310 121 V C -0.030 175.875 176.094 -0.316 0.000 1.059 121 V CA -0.453 61.514 62.300 -0.555 0.000 1.004 121 V CB 1.264 32.447 31.823 -1.066 0.000 1.045 121 V HN 0.701 nan 8.190 nan 0.000 0.465 122 C N 5.095 124.155 119.300 -0.400 0.000 2.443 122 C HA 0.505 5.024 4.460 0.097 0.000 0.369 122 C C 0.167 175.109 174.990 -0.079 0.000 1.241 122 C CA -0.843 58.004 59.018 -0.285 0.000 2.413 122 C CB 0.080 27.433 27.740 -0.644 0.000 2.451 122 C HN 0.718 nan 8.230 nan 0.000 0.595 123 L N 4.121 125.396 121.223 0.087 0.000 2.322 123 L HA 0.421 4.819 4.340 0.097 0.000 0.279 123 L C -1.848 175.238 176.870 0.360 0.000 1.036 123 L CA -1.380 53.585 54.840 0.208 0.000 0.807 123 L CB 1.296 43.447 42.059 0.153 0.000 1.226 123 L HN 0.463 nan 8.230 nan 0.000 0.433 124 P HA 0.111 nan 4.420 nan 0.000 0.272 124 P C -1.557 175.849 177.300 0.178 0.000 1.223 124 P CA -0.340 62.855 63.100 0.158 0.000 0.784 124 P CB 0.965 32.694 31.700 0.049 0.000 0.923 125 D N 0.498 120.881 120.400 -0.027 0.000 2.592 125 D HA 0.275 4.973 4.640 0.097 0.000 0.259 125 D C 1.223 177.268 176.300 -0.425 0.000 1.144 125 D CA -0.794 53.217 54.000 0.018 0.000 1.080 125 D CB 0.326 41.150 40.800 0.039 0.000 1.225 125 D HN 0.063 nan 8.370 nan 0.000 0.619 126 R N 0.114 120.431 120.500 -0.305 0.000 2.096 126 R HA -0.236 4.162 4.340 0.097 0.000 0.240 126 R C 1.910 177.925 176.300 -0.475 0.000 1.139 126 R CA 2.562 58.330 56.100 -0.553 0.000 0.952 126 R CB -0.696 29.565 30.300 -0.066 0.000 0.854 126 R HN 0.760 nan 8.270 nan 0.000 0.436 127 E N -0.585 119.444 120.200 -0.285 0.000 2.072 127 E HA -0.089 4.319 4.350 0.097 0.000 0.191 127 E C -0.187 176.235 176.600 -0.297 0.000 0.985 127 E CA 1.329 57.591 56.400 -0.230 0.000 0.801 127 E CB -0.330 29.280 29.700 -0.151 0.000 0.750 127 E HN 0.173 nan 8.360 nan 0.000 0.452 128 T N 2.058 116.382 114.554 -0.384 0.000 2.784 128 T HA 0.169 4.577 4.350 0.097 0.000 0.291 128 T C 0.703 175.154 174.700 -0.415 0.000 0.942 128 T CA 0.745 62.560 62.100 -0.476 0.000 1.161 128 T CB 0.583 68.989 68.868 -0.771 0.000 0.885 128 T HN 0.397 nan 8.240 nan 0.000 0.534 129 L N 1.425 122.592 121.223 -0.094 0.000 2.346 129 L HA -0.150 4.249 4.340 0.097 0.000 0.468 129 L C 0.709 177.518 176.870 -0.102 0.000 0.714 129 L CA 0.494 55.338 54.840 0.005 0.000 3.079 129 L CB -1.003 41.014 42.059 -0.069 0.000 0.758 129 L HN 0.535 nan 8.230 nan 0.000 0.731 130 L N 3.548 124.625 121.223 -0.243 0.000 2.391 130 L HA 0.144 4.542 4.340 0.097 0.000 0.249 130 L C 0.228 176.865 176.870 -0.387 0.000 1.308 130 L CA 0.762 55.389 54.840 -0.354 0.000 1.209 130 L CB -0.200 41.622 42.059 -0.394 0.000 1.401 130 L HN 0.280 nan 8.230 nan 0.000 0.416 131 Q N 1.195 120.680 119.800 -0.524 0.000 2.397 131 Q HA 0.546 4.944 4.340 0.097 0.000 0.275 131 Q C -0.361 175.353 176.000 -0.476 0.000 1.090 131 Q CA -0.878 54.569 55.803 -0.595 0.000 0.809 131 Q CB 2.457 30.616 28.738 -0.964 0.000 1.362 131 Q HN 0.371 nan 8.270 nan 0.000 0.431 132 A N 0.515 123.151 122.820 -0.306 0.000 2.546 132 A HA 0.407 4.785 4.320 0.097 0.000 0.243 132 A C 1.256 178.775 177.584 -0.109 0.000 1.063 132 A CA 1.274 53.202 52.037 -0.181 0.000 0.757 132 A CB -0.733 18.186 19.000 -0.136 0.000 0.991 132 A HN 1.198 nan 8.150 nan 0.000 0.503 133 G N 0.729 109.518 108.800 -0.018 0.000 2.258 133 G HA2 -0.221 3.797 3.960 0.097 0.000 0.233 133 G HA3 -0.221 3.797 3.960 0.097 0.000 0.233 133 G C 0.093 175.123 174.900 0.217 0.000 1.006 133 G CA 0.296 45.446 45.100 0.084 0.000 0.620 133 G HN 0.774 nan 8.290 nan 0.000 0.511 134 Y N 2.016 122.281 120.300 -0.059 0.000 2.425 134 Y HA 0.533 5.141 4.550 0.097 0.000 0.331 134 Y C 1.167 177.049 175.900 -0.030 0.000 1.157 134 Y CA -0.662 57.406 58.100 -0.054 0.000 1.372 134 Y CB 0.617 39.032 38.460 -0.076 0.000 1.253 134 Y HN 0.115 nan 8.280 nan 0.000 0.536 135 K N 1.765 122.216 120.400 0.084 0.000 2.130 135 K HA 0.642 5.021 4.320 0.097 0.000 0.268 135 K C 0.337 176.928 176.600 -0.015 0.000 0.983 135 K CA -0.520 55.789 56.287 0.036 0.000 0.893 135 K CB 1.454 33.953 32.500 -0.000 0.000 1.066 135 K HN 0.871 nan 8.250 nan 0.000 0.450 136 G N 1.087 109.800 108.800 -0.145 0.000 3.013 136 G HA2 0.537 4.556 3.960 0.097 0.000 0.278 136 G HA3 0.537 4.556 3.960 0.097 0.000 0.278 136 G C -1.366 173.157 174.900 -0.628 0.000 1.353 136 G CA -0.618 44.107 45.100 -0.624 0.000 1.043 136 G HN 0.519 nan 8.290 nan 0.000 0.523 137 R N -0.935 119.176 120.500 -0.649 0.000 2.561 137 R HA 0.595 4.993 4.340 0.097 0.000 0.297 137 R C -1.079 175.052 176.300 -0.282 0.000 0.969 137 R CA -0.587 55.339 56.100 -0.290 0.000 0.879 137 R CB 1.993 32.259 30.300 -0.056 0.000 1.178 137 R HN 0.639 nan 8.270 nan 0.000 0.445 138 V N 0.334 120.184 119.914 -0.106 0.000 2.769 138 V HA 0.784 4.963 4.120 0.097 0.000 0.312 138 V C -0.513 175.586 176.094 0.008 0.000 1.061 138 V CA -0.520 61.801 62.300 0.035 0.000 0.931 138 V CB 1.755 33.710 31.823 0.220 0.000 1.010 138 V HN 0.926 nan 8.190 nan 0.000 0.433 139 T N 0.236 114.787 114.554 -0.004 0.000 2.906 139 T HA 1.003 5.411 4.350 0.097 0.000 0.295 139 T C 0.021 174.628 174.700 -0.154 0.000 1.061 139 T CA -0.251 61.776 62.100 -0.122 0.000 1.000 139 T CB 1.610 70.362 68.868 -0.193 0.000 1.103 139 T HN 2.060 nan 8.240 nan 0.000 0.486 140 G N -0.388 108.225 108.800 -0.312 0.000 2.328 140 G HA2 0.403 4.422 3.960 0.097 0.000 0.295 140 G HA3 0.403 4.422 3.960 0.097 0.000 0.295 140 G C -1.332 173.357 174.900 -0.352 0.000 1.413 140 G CA -0.867 44.054 45.100 -0.299 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.546 141 W N 1.105 122.429 121.300 0.041 0.000 2.966 141 W HA 0.387 5.105 4.660 0.096 0.000 0.406 141 W C 1.086 177.628 176.519 0.039 0.000 1.027 141 W CA -0.238 57.123 57.345 0.025 0.000 1.930 141 W CB 0.873 30.348 29.460 0.025 0.000 1.144 141 W HN 0.824 nan 8.180 nan 0.000 0.626 142 G N 1.538 110.467 108.800 0.217 0.000 2.684 142 G HA2 -0.029 3.989 3.960 0.097 0.000 0.255 142 G HA3 -0.029 3.989 3.960 0.097 0.000 0.255 142 G C 0.305 175.275 174.900 0.117 0.000 1.219 142 G CA -0.421 44.774 45.100 0.159 0.000 0.901 142 G HN -0.074 nan 8.290 nan 0.000 0.548 143 N N -0.659 118.099 118.700 0.096 0.000 2.294 143 N HA -0.043 4.755 4.740 0.097 0.000 0.248 143 N C 1.411 176.958 175.510 0.063 0.000 1.242 143 N CA 0.000 53.095 53.050 0.074 0.000 0.848 143 N CB 0.836 39.361 38.487 0.063 0.000 1.084 143 N HN 0.357 nan 8.380 nan 0.000 0.457 144 L N 0.643 121.898 121.223 0.053 0.000 2.492 144 L HA 0.071 4.469 4.340 0.097 0.000 0.223 144 L C 0.635 177.528 176.870 0.039 0.000 1.132 144 L CA 0.953 55.819 54.840 0.043 0.000 0.850 144 L CB -0.080 42.002 42.059 0.037 0.000 0.966 144 L HN 0.364 nan 8.230 nan 0.000 0.454 145 K N -0.995 119.428 120.400 0.039 0.000 2.556 145 K HA 0.122 4.500 4.320 0.097 0.000 0.274 145 K C 0.126 176.747 176.600 0.035 0.000 0.966 145 K CA -0.533 55.774 56.287 0.034 0.000 0.865 145 K CB 2.432 34.949 32.500 0.027 0.000 1.444 145 K HN -0.251 nan 8.250 nan 0.000 0.433 146 E N 0.700 120.919 120.200 0.032 0.000 2.058 146 E HA -0.121 4.288 4.350 0.097 0.000 0.194 146 E C 0.144 176.762 176.600 0.030 0.000 0.997 146 E CA 1.750 58.170 56.400 0.033 0.000 0.801 146 E CB 0.322 30.039 29.700 0.029 0.000 0.746 146 E HN 0.636 nan 8.360 nan 0.000 0.450 151 Q N 1.268 121.097 119.800 0.049 0.000 2.306 151 Q HA 0.664 5.063 4.340 0.097 0.000 0.265 151 Q C -2.988 173.052 176.000 0.066 0.000 1.022 151 Q CA -2.122 53.720 55.803 0.065 0.000 0.853 151 Q CB 2.676 31.456 28.738 0.071 0.000 1.327 151 Q HN 0.190 nan 8.270 nan 0.000 0.449 152 P HA 0.063 nan 4.420 nan 0.000 0.281 152 P C 0.235 177.586 177.300 0.086 0.000 1.249 152 P CA -0.435 62.712 63.100 0.078 0.000 0.810 152 P CB 1.294 33.043 31.700 0.083 0.000 1.008 153 S N 0.247 115.978 115.700 0.052 0.000 2.470 153 S HA 0.114 4.642 4.470 0.097 0.000 0.225 153 S C 0.774 175.397 174.600 0.038 0.000 1.006 153 S CA 0.295 58.520 58.200 0.041 0.000 0.934 153 S CB -0.167 63.047 63.200 0.023 0.000 0.778 153 S HN 0.298 nan 8.310 nan 0.000 0.517 154 V N 1.198 121.119 119.914 0.012 0.000 3.078 154 V HA 0.460 4.639 4.120 0.097 0.000 0.311 154 V C -0.591 175.440 176.094 -0.105 0.000 1.138 154 V CA -1.276 60.942 62.300 -0.137 0.000 1.007 154 V CB 2.014 33.653 31.823 -0.307 0.000 1.045 154 V HN 0.455 nan 8.190 nan 0.000 0.432 155 L N 3.869 124.947 121.223 -0.242 0.000 2.615 155 L HA 0.072 4.471 4.340 0.097 0.000 0.284 155 L C 0.134 176.787 176.870 -0.363 0.000 1.237 155 L CA 1.169 55.639 54.840 -0.617 0.000 0.905 155 L CB 0.127 41.820 42.059 -0.609 0.000 1.149 155 L HN 0.635 nan 8.230 nan 0.000 0.499 156 Q N 3.752 123.350 119.800 -0.337 0.000 2.248 156 Q HA 0.649 5.047 4.340 0.097 0.000 0.263 156 Q C -1.118 174.783 176.000 -0.165 0.000 1.007 156 Q CA -0.625 55.074 55.803 -0.174 0.000 0.877 156 Q CB 2.330 31.010 28.738 -0.097 0.000 1.315 156 Q HN 0.571 nan 8.270 nan 0.000 0.454 157 V N 0.573 120.431 119.914 -0.093 0.000 2.888 157 V HA 0.739 4.917 4.120 0.097 0.000 0.309 157 V C -1.627 174.455 176.094 -0.020 0.000 1.114 157 V CA -0.649 61.608 62.300 -0.073 0.000 0.940 157 V CB 2.317 34.088 31.823 -0.086 0.000 1.021 157 V HN 0.521 nan 8.190 nan 0.000 0.426 158 V N 6.166 126.080 119.914 0.001 0.000 2.851 158 V HA 0.642 4.821 4.120 0.097 0.000 0.307 158 V C -1.180 174.937 176.094 0.038 0.000 1.129 158 V CA -0.701 61.624 62.300 0.043 0.000 0.932 158 V CB 2.632 34.501 31.823 0.077 0.000 1.024 158 V HN 0.992 nan 8.190 nan 0.000 0.426 159 N N 6.177 124.916 118.700 0.065 0.000 2.438 159 N HA 0.682 5.481 4.740 0.097 0.000 0.282 159 N C -1.118 174.434 175.510 0.069 0.000 1.037 159 N CA -0.158 52.916 53.050 0.040 0.000 0.942 159 N CB 1.868 40.391 38.487 0.061 0.000 1.136 159 N HN 0.581 nan 8.380 nan 0.000 0.481 160 L N 2.477 123.690 121.223 -0.017 0.000 2.422 160 L HA 0.528 4.927 4.340 0.097 0.000 0.264 160 L C -2.458 174.357 176.870 -0.092 0.000 0.984 160 L CA -1.933 52.845 54.840 -0.103 0.000 0.819 160 L CB 3.097 45.198 42.059 0.070 0.000 1.330 160 L HN 0.252 nan 8.230 nan 0.000 0.410 161 P HA 0.273 nan 4.420 nan 0.000 0.284 161 P C -0.410 176.865 177.300 -0.041 0.000 1.253 161 P CA -0.325 62.703 63.100 -0.121 0.000 0.800 161 P CB 1.132 32.710 31.700 -0.204 0.000 0.961 162 I N 1.867 122.444 120.570 0.011 0.000 2.752 162 I HA 0.036 4.264 4.170 0.097 0.000 0.287 162 I C 0.655 176.702 176.117 -0.117 0.000 1.188 162 I CA 0.059 61.317 61.300 -0.070 0.000 1.427 162 I CB 0.392 38.307 38.000 -0.142 0.000 1.365 162 I HN 0.046 nan 8.210 nan 0.000 0.585 163 V N 5.848 125.660 119.914 -0.169 0.000 2.547 163 V HA 0.168 4.347 4.120 0.097 0.000 0.299 163 V C 0.138 176.112 176.094 -0.201 0.000 1.040 163 V CA -0.888 61.264 62.300 -0.246 0.000 0.913 163 V CB 1.741 33.264 31.823 -0.501 0.000 0.992 163 V HN 0.702 nan 8.190 nan 0.000 0.449 164 E N 4.198 124.295 120.200 -0.171 0.000 2.413 164 E HA -0.005 4.403 4.350 0.097 0.000 0.263 164 E C 0.833 177.371 176.600 -0.104 0.000 1.015 164 E CA -0.274 56.054 56.400 -0.120 0.000 0.916 164 E CB 0.894 30.540 29.700 -0.090 0.000 0.947 164 E HN 0.554 nan 8.360 nan 0.000 0.440 165 R N 2.455 122.921 120.500 -0.055 0.000 2.103 165 R HA -0.141 4.257 4.340 0.097 0.000 0.242 165 R C -0.756 175.548 176.300 0.006 0.000 1.142 165 R CA 1.908 58.003 56.100 -0.007 0.000 0.960 165 R CB -1.070 29.242 30.300 0.020 0.000 0.858 165 R HN 0.410 nan 8.270 nan 0.000 0.439 166 P HA -0.118 nan 4.420 nan 0.000 0.217 166 P C 1.071 178.372 177.300 0.001 0.000 1.150 166 P CA 1.045 64.149 63.100 0.007 0.000 0.832 166 P CB 0.102 31.802 31.700 -0.001 0.000 0.787 167 V N -0.855 119.031 119.914 -0.047 0.000 2.379 167 V HA -0.244 3.934 4.120 0.097 0.000 0.245 167 V C 2.507 178.550 176.094 -0.084 0.000 1.044 167 V CA 1.780 64.034 62.300 -0.078 0.000 1.036 167 V CB -1.490 30.231 31.823 -0.169 0.000 0.664 167 V HN 0.203 nan 8.190 nan 0.000 0.453 168 c N 0.146 118.676 118.600 -0.117 0.000 2.413 168 c HA -0.179 4.449 4.570 0.097 0.000 0.277 168 c C 2.781 177.005 174.090 0.224 0.000 1.228 168 c CA 1.112 57.438 56.329 -0.005 0.000 1.731 168 c CB -1.002 41.502 42.510 -0.010 0.000 2.042 168 c HN 0.539 nan 8.230 nan 0.000 0.468 169 K N 0.702 121.201 120.400 0.165 0.000 2.032 169 K HA -0.158 4.221 4.320 0.097 0.000 0.209 169 K C 1.405 178.090 176.600 0.141 0.000 1.048 169 K CA 1.679 58.063 56.287 0.162 0.000 0.927 169 K CB -0.355 32.209 32.500 0.106 0.000 0.712 169 K HN 0.474 nan 8.250 nan 0.000 0.441 170 D N 0.299 120.767 120.400 0.112 0.000 2.350 170 D HA -0.093 4.605 4.640 0.097 0.000 0.216 170 D C 1.781 178.167 176.300 0.145 0.000 0.968 170 D CA 1.079 55.143 54.000 0.106 0.000 0.894 170 D CB -0.039 40.810 40.800 0.081 0.000 0.909 170 D HN 0.224 nan 8.370 nan 0.000 0.520 171 S N -1.566 114.259 115.700 0.209 0.000 2.527 171 S HA 0.034 4.563 4.470 0.097 0.000 0.222 171 S C 0.957 175.703 174.600 0.243 0.000 0.985 171 S CA 0.066 58.429 58.200 0.272 0.000 0.921 171 S CB 0.435 63.905 63.200 0.450 0.000 0.772 171 S HN 0.096 nan 8.310 nan 0.000 0.529 172 T N -0.264 114.421 114.554 0.220 0.000 2.889 172 T HA 0.511 4.919 4.350 0.097 0.000 0.315 172 T C -0.303 174.465 174.700 0.113 0.000 1.291 172 T CA -0.752 61.460 62.100 0.186 0.000 1.028 172 T CB 1.818 70.843 68.868 0.262 0.000 1.235 172 T HN 0.066 nan 8.240 nan 0.000 0.491 173 R N 1.795 122.336 120.500 0.068 0.000 2.317 173 R HA 0.416 4.814 4.340 0.097 0.000 0.208 173 R C 0.468 176.758 176.300 -0.018 0.000 0.914 173 R CA 0.023 56.137 56.100 0.024 0.000 1.060 173 R CB -0.048 30.259 30.300 0.011 0.000 1.015 173 R HN 0.568 nan 8.270 nan 0.000 0.498 174 I N 1.221 121.770 120.570 -0.036 0.000 2.634 174 I HA 0.003 4.232 4.170 0.097 0.000 0.284 174 I C 0.708 176.771 176.117 -0.090 0.000 1.124 174 I CA -0.050 61.167 61.300 -0.138 0.000 1.417 174 I CB 0.616 38.423 38.000 -0.321 0.000 1.396 174 I HN -0.004 nan 8.210 nan 0.000 0.571 175 R N 6.282 126.712 120.500 -0.117 0.000 2.296 175 R HA 0.265 4.664 4.340 0.097 0.000 0.323 175 R C -0.827 175.445 176.300 -0.048 0.000 1.067 175 R CA -0.552 55.508 56.100 -0.067 0.000 0.946 175 R CB 0.319 30.571 30.300 -0.080 0.000 0.991 175 R HN 0.426 nan 8.270 nan 0.000 0.448 176 I N 4.330 124.915 120.570 0.024 0.000 2.396 176 I HA 0.153 4.381 4.170 0.097 0.000 0.292 176 I C 1.029 177.199 176.117 0.088 0.000 0.999 176 I CA -0.149 61.207 61.300 0.094 0.000 1.310 176 I CB 1.246 39.361 38.000 0.190 0.000 1.404 176 I HN 0.689 nan 8.210 nan 0.000 0.496 177 T N 0.480 115.097 114.554 0.105 0.000 2.938 177 T HA 0.372 4.780 4.350 0.097 0.000 0.285 177 T C 0.554 175.320 174.700 0.110 0.000 1.028 177 T CA -0.639 61.506 62.100 0.075 0.000 1.005 177 T CB 1.656 70.545 68.868 0.036 0.000 1.157 177 T HN 0.420 nan 8.240 nan 0.000 0.550 178 D N 0.427 120.869 120.400 0.069 0.000 2.371 178 D HA -0.004 4.695 4.640 0.097 0.000 0.221 178 D C 1.016 177.360 176.300 0.073 0.000 0.986 178 D CA 0.493 54.534 54.000 0.069 0.000 0.899 178 D CB -0.151 40.655 40.800 0.011 0.000 0.902 178 D HN 0.453 nan 8.370 nan 0.000 0.530 179 N N -0.009 118.740 118.700 0.083 0.000 2.370 179 N HA 0.068 4.867 4.740 0.097 0.000 0.198 179 N C 0.192 175.845 175.510 0.238 0.000 1.156 179 N CA 0.263 53.380 53.050 0.111 0.000 0.839 179 N CB 0.448 38.953 38.487 0.029 0.000 0.989 179 N HN 0.292 nan 8.380 nan 0.000 0.468 180 M N 0.017 119.790 119.600 0.288 0.000 2.572 180 M HA 0.468 5.006 4.480 0.097 0.000 0.299 180 M C -1.057 175.465 176.300 0.370 0.000 1.205 180 M CA -1.059 54.419 55.300 0.298 0.000 0.876 180 M CB 2.534 35.346 32.600 0.354 0.000 1.728 180 M HN -0.060 nan 8.290 nan 0.000 0.458 181 F N -0.046 119.998 119.950 0.155 0.000 2.629 181 F HA 0.920 5.505 4.527 0.096 0.000 0.316 181 F C -0.940 174.756 175.800 -0.173 0.000 1.081 181 F CA -1.342 56.652 58.000 -0.010 0.000 0.954 181 F CB 0.956 39.878 39.000 -0.130 0.000 1.337 181 F HN 0.836 nan 8.300 nan 0.000 0.474 182 c N 1.722 120.210 118.600 -0.186 0.000 2.667 182 c HA 1.023 5.651 4.570 0.097 0.000 0.323 182 c C -0.604 173.368 174.090 -0.198 0.000 1.214 182 c CA -0.074 55.939 56.329 -0.527 0.000 1.721 182 c CB 0.792 42.594 42.510 -1.179 0.000 2.275 182 c HN 1.550 nan 8.230 nan 0.000 0.491 183 A N 1.474 124.223 122.820 -0.118 0.000 2.488 183 A HA 0.723 5.101 4.320 0.097 0.000 0.298 183 A C -1.554 176.108 177.584 0.130 0.000 1.044 183 A CA -0.441 51.589 52.037 -0.011 0.000 0.693 183 A CB 0.627 19.592 19.000 -0.059 0.000 1.272 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 1.117 121.535 120.300 0.197 0.000 2.336 184 Y HA 0.284 4.892 4.550 0.098 0.000 0.331 184 Y C 1.474 177.508 175.900 0.224 0.000 1.211 184 Y CA 0.221 58.425 58.100 0.173 0.000 1.346 184 Y CB 1.135 39.653 38.460 0.096 0.000 1.271 184 Y HN 0.808 nan 8.280 nan 0.000 0.538 185 K N 1.276 121.908 120.400 0.387 0.000 2.365 185 K HA -0.040 4.338 4.320 0.097 0.000 0.199 185 K C -0.121 176.591 176.600 0.186 0.000 1.045 185 K CA 0.472 56.943 56.287 0.307 0.000 0.962 185 K CB -0.090 32.549 32.500 0.232 0.000 0.759 185 K HN 0.506 nan 8.250 nan 0.000 0.469 186 K N 1.009 121.220 120.400 -0.314 0.000 5.365 186 K HA -0.273 4.105 4.320 0.097 0.000 0.564 186 K C -0.004 176.303 176.600 -0.488 0.000 2.545 186 K CA 1.362 57.311 56.287 -0.563 0.000 1.976 186 K CB -0.184 31.614 32.500 -1.171 0.000 1.595 186 K HN 0.389 nan 8.250 nan 0.000 0.346 187 R N 0.011 120.361 120.500 -0.250 0.000 3.003 187 R HA 0.816 5.214 4.340 0.097 0.000 0.251 187 R C -0.186 176.211 176.300 0.161 0.000 1.265 187 R CA -0.588 55.532 56.100 0.034 0.000 1.026 187 R CB 1.711 32.022 30.300 0.019 0.000 1.307 187 R HN 0.882 nan 8.270 nan 0.000 0.475 188 G N 0.189 109.089 108.800 0.167 0.000 2.379 188 G HA2 0.291 4.309 3.960 0.097 0.000 0.609 188 G HA3 0.291 4.309 3.960 0.097 0.000 0.609 188 G C -2.074 172.921 174.900 0.158 0.000 1.484 188 G CA -0.237 44.963 45.100 0.167 0.000 0.921 188 G HN 0.738 nan 8.290 nan 0.000 0.658 189 D N -0.790 119.685 120.400 0.126 0.000 2.694 189 D HA 0.725 5.423 4.640 0.097 0.000 0.260 189 D C 0.322 176.692 176.300 0.118 0.000 1.250 189 D CA 0.641 54.714 54.000 0.121 0.000 0.763 189 D CB 1.637 42.482 40.800 0.075 0.000 1.311 189 D HN 1.223 nan 8.370 nan 0.000 0.420 190 A N 0.196 123.095 122.820 0.131 0.000 2.313 190 A HA 0.659 5.037 4.320 0.097 0.000 0.261 190 A C 0.039 177.666 177.584 0.072 0.000 1.090 190 A CA -0.153 51.950 52.037 0.110 0.000 0.807 190 A CB 0.586 19.655 19.000 0.115 0.000 1.055 190 A HN 0.632 nan 8.150 nan 0.000 0.492 191 c N -0.738 117.907 118.600 0.075 0.000 3.340 191 c HA 0.478 5.106 4.570 0.097 0.000 0.333 191 c C -0.558 173.583 174.090 0.085 0.000 1.464 191 c CA -0.697 55.673 56.329 0.069 0.000 1.337 191 c CB 0.961 43.509 42.510 0.063 0.000 1.740 191 c HN 0.944 nan 8.230 nan 0.000 0.450 192 E N 0.885 121.133 120.200 0.082 0.000 2.765 192 E HA 0.272 4.681 4.350 0.097 0.000 0.256 192 E C 1.045 177.712 176.600 0.112 0.000 0.935 192 E CA 1.512 57.968 56.400 0.094 0.000 0.954 192 E CB -0.031 29.715 29.700 0.077 0.000 0.908 192 E HN 1.274 nan 8.360 nan 0.000 0.500 193 G N 4.083 112.963 108.800 0.134 0.000 2.254 193 G HA2 -0.250 3.768 3.960 0.097 0.000 0.225 193 G HA3 -0.250 3.768 3.960 0.097 0.000 0.225 193 G C 0.627 175.639 174.900 0.187 0.000 1.003 193 G CA 0.160 45.354 45.100 0.157 0.000 0.622 193 G HN 0.566 nan 8.290 nan 0.000 0.507 194 D N 1.217 121.713 120.400 0.161 0.000 2.323 194 D HA 0.168 4.867 4.640 0.097 0.000 0.209 194 D C 1.440 177.838 176.300 0.164 0.000 0.973 194 D CA 0.823 54.916 54.000 0.155 0.000 0.874 194 D CB -0.029 40.844 40.800 0.122 0.000 0.930 194 D HN 0.379 nan 8.370 nan 0.000 0.521 195 S N -0.466 115.339 115.700 0.175 0.000 2.573 195 S HA 0.240 4.768 4.470 0.097 0.000 0.297 195 S C 1.594 176.280 174.600 0.143 0.000 1.280 195 S CA 0.902 59.227 58.200 0.208 0.000 1.061 195 S CB 0.754 64.174 63.200 0.367 0.000 0.812 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.166 111.036 108.800 0.117 0.000 2.253 196 G HA2 -0.195 3.824 3.960 0.097 0.000 0.251 196 G HA3 -0.195 3.824 3.960 0.097 0.000 0.251 196 G C 0.417 175.409 174.900 0.154 0.000 0.998 196 G CA 0.007 45.156 45.100 0.082 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.524 197 G N 0.769 109.679 108.800 0.183 0.000 2.599 197 G HA2 0.631 4.649 3.960 0.097 0.000 0.264 197 G HA3 0.631 4.649 3.960 0.097 0.000 0.264 197 G C -2.092 172.954 174.900 0.243 0.000 1.200 197 G CA -0.362 44.860 45.100 0.203 0.000 0.896 197 G HN 0.340 nan 8.290 nan 0.000 0.536 198 P HA 0.299 nan 4.420 nan 0.000 0.286 198 P C -1.399 176.089 177.300 0.312 0.000 1.261 198 P CA -0.525 62.738 63.100 0.272 0.000 0.821 198 P CB 1.455 33.295 31.700 0.233 0.000 1.013 199 F N 4.557 124.619 119.950 0.186 0.000 2.402 199 F HA 0.427 5.012 4.527 0.097 0.000 0.355 199 F C -0.594 175.281 175.800 0.126 0.000 1.123 199 F CA -0.625 57.438 58.000 0.106 0.000 1.021 199 F CB 0.864 39.820 39.000 -0.074 0.000 1.160 199 F HN 0.188 nan 8.300 nan 0.000 0.451 200 V N 4.396 124.253 119.914 -0.096 0.000 2.960 200 V HA 0.751 4.929 4.120 0.097 0.000 0.315 200 V C -0.764 175.374 176.094 0.073 0.000 1.087 200 V CA -0.961 61.393 62.300 0.090 0.000 0.982 200 V CB 2.082 34.020 31.823 0.192 0.000 1.039 200 V HN 0.855 nan 8.190 nan 0.000 0.437 201 M N 2.351 122.067 119.600 0.193 0.000 2.484 201 M HA 0.540 5.078 4.480 0.097 0.000 0.289 201 M C -1.010 175.228 176.300 -0.103 0.000 1.206 201 M CA -0.552 54.778 55.300 0.050 0.000 0.892 201 M CB 2.843 35.457 32.600 0.024 0.000 1.712 201 M HN 0.801 nan 8.290 nan 0.000 0.462 202 K N 1.092 121.197 120.400 -0.491 0.000 2.240 202 K HA 0.430 4.809 4.320 0.097 0.000 0.271 202 K C 0.200 176.578 176.600 -0.370 0.000 1.018 202 K CA -0.208 55.586 56.287 -0.821 0.000 0.874 202 K CB 1.667 33.336 32.500 -1.385 0.000 1.098 202 K HN 0.735 nan 8.250 nan 0.000 0.458 203 S N 3.687 119.278 115.700 -0.181 0.000 2.110 203 S HA -0.161 4.368 4.470 0.097 0.000 0.152 203 S C 0.706 175.220 174.600 -0.143 0.000 1.404 203 S CA 1.212 59.354 58.200 -0.096 0.000 2.390 203 S CB -0.466 62.778 63.200 0.072 0.000 0.276 203 S HN 1.043 nan 8.310 nan 0.000 0.349 204 N N 0.755 119.449 118.700 -0.011 0.000 2.300 204 N HA -0.393 4.405 4.740 0.097 0.000 0.235 204 N C 0.259 175.761 175.510 -0.013 0.000 1.305 204 N CA 1.206 54.260 53.050 0.006 0.000 0.781 204 N CB -1.578 36.936 38.487 0.044 0.000 1.217 204 N HN 0.703 nan 8.380 nan 0.000 0.603 205 N N -0.990 117.676 118.700 -0.056 0.000 2.778 205 N HA -0.196 4.603 4.740 0.097 0.000 0.249 205 N C -0.810 174.620 175.510 -0.133 0.000 1.069 205 N CA 1.541 54.530 53.050 -0.101 0.000 0.831 205 N CB -0.638 37.820 38.487 -0.048 0.000 1.142 205 N HN 0.617 nan 8.380 nan 0.000 0.573 206 R N -0.902 119.529 120.500 -0.114 0.000 2.536 206 R HA 0.419 4.818 4.340 0.097 0.000 0.279 206 R C -0.477 175.631 176.300 -0.319 0.000 1.001 206 R CA -0.479 55.521 56.100 -0.168 0.000 1.027 206 R CB 0.574 30.741 30.300 -0.222 0.000 1.096 206 R HN 0.126 nan 8.270 nan 0.000 0.502 207 W N 1.628 122.767 121.300 -0.269 0.000 2.365 207 W HA 0.288 5.006 4.660 0.096 0.000 0.316 207 W C -0.545 175.618 176.519 -0.594 0.000 1.164 207 W CA 0.080 57.243 57.345 -0.303 0.000 1.204 207 W CB 0.617 29.876 29.460 -0.335 0.000 1.213 207 W HN 0.388 nan 8.180 nan 0.000 0.539 208 Y N 1.263 121.547 120.300 -0.028 0.000 2.409 208 Y HA 0.214 4.821 4.550 0.096 0.000 0.343 208 Y C 0.121 175.999 175.900 -0.037 0.000 0.973 208 Y CA -1.338 56.723 58.100 -0.064 0.000 1.064 208 Y CB 1.895 40.328 38.460 -0.045 0.000 1.207 208 Y HN 0.300 nan 8.280 nan 0.000 0.452 209 Q N 3.462 123.311 119.800 0.082 0.000 2.361 209 Q HA 0.194 4.592 4.340 0.097 0.000 0.250 209 Q C 0.016 176.155 176.000 0.232 0.000 1.023 209 Q CA -0.327 55.549 55.803 0.122 0.000 0.915 209 Q CB 0.589 29.363 28.738 0.060 0.000 1.238 209 Q HN 0.751 nan 8.270 nan 0.000 0.451 210 M N 1.881 121.658 119.600 0.295 0.000 2.501 210 M HA 0.276 4.814 4.480 0.097 0.000 0.261 210 M C 0.689 177.224 176.300 0.393 0.000 1.129 210 M CA 0.499 55.955 55.300 0.259 0.000 1.126 210 M CB 0.217 32.904 32.600 0.145 0.000 1.359 210 M HN 0.563 nan 8.290 nan 0.000 0.471 211 G N 0.041 109.147 108.800 0.510 0.000 2.695 211 G HA2 0.721 4.739 3.960 0.097 0.000 0.290 211 G HA3 0.721 4.739 3.960 0.097 0.000 0.290 211 G C -1.515 173.626 174.900 0.401 0.000 1.410 211 G CA -0.601 44.787 45.100 0.481 0.000 0.844 211 G HN 0.115 nan 8.290 nan 0.000 0.478 212 I N 0.707 121.475 120.570 0.329 0.000 2.436 212 I HA 0.256 4.485 4.170 0.097 0.000 0.289 212 I C 0.088 176.357 176.117 0.253 0.000 1.010 212 I CA -1.046 60.429 61.300 0.292 0.000 1.098 212 I CB 2.292 40.419 38.000 0.211 0.000 1.266 212 I HN 0.143 nan 8.210 nan 0.000 0.434 213 V N 5.286 125.355 119.914 0.259 0.000 2.506 213 V HA -0.074 4.105 4.120 0.097 0.000 0.296 213 V C 0.910 177.002 176.094 -0.003 0.000 1.004 213 V CA 0.846 63.124 62.300 -0.038 0.000 1.150 213 V CB 0.619 32.502 31.823 0.099 0.000 0.911 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.298 120.898 115.700 -0.167 0.000 3.066 214 S HA 0.334 4.862 4.470 0.097 0.000 0.235 214 S C -0.073 174.620 174.600 0.155 0.000 0.995 214 S CA 0.026 58.304 58.200 0.131 0.000 0.835 214 S CB 0.562 63.851 63.200 0.148 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N 0.011 121.243 121.300 -0.112 0.000 3.146 215 W HA 0.637 5.355 4.660 0.096 0.000 0.319 215 W C -0.857 175.655 176.519 -0.011 0.000 1.258 215 W CA -0.742 56.539 57.345 -0.107 0.000 1.189 215 W CB 0.408 29.781 29.460 -0.143 0.000 1.412 215 W HN 0.483 nan 8.180 nan 0.000 0.567 216 G N 0.845 109.782 108.800 0.227 0.000 2.720 216 G HA2 0.485 4.503 3.960 0.097 0.000 0.295 216 G HA3 0.485 4.503 3.960 0.097 0.000 0.295 216 G C -1.755 173.305 174.900 0.267 0.000 1.437 216 G CA -0.803 44.377 45.100 0.133 0.000 0.886 216 G HN 0.486 nan 8.290 nan 0.000 0.509 220 c N 0.623 119.240 118.600 0.029 0.000 2.955 220 c HA 0.787 5.415 4.570 0.097 0.000 0.229 220 c C 0.288 174.388 174.090 0.016 0.000 1.842 220 c CA -0.489 55.856 56.329 0.026 0.000 1.539 220 c CB -1.584 40.948 42.510 0.037 0.000 2.869 220 c HN 0.594 nan 8.230 nan 0.000 0.503 221 R N 0.363 120.840 120.500 -0.038 0.000 3.681 221 R HA 0.111 4.510 4.340 0.097 0.000 0.252 221 R C -2.081 174.167 176.300 -0.087 0.000 1.000 221 R CA -0.686 55.388 56.100 -0.042 0.000 1.056 221 R CB 0.549 30.833 30.300 -0.027 0.000 1.243 221 R HN 0.194 nan 8.270 nan 0.000 0.549 222 D N 0.959 121.323 120.400 -0.060 0.000 2.493 222 D HA 0.165 4.863 4.640 0.097 0.000 0.240 222 D C 1.437 177.680 176.300 -0.094 0.000 1.142 222 D CA 2.273 56.232 54.000 -0.068 0.000 0.872 222 D CB 0.864 41.651 40.800 -0.022 0.000 1.173 222 D HN 0.789 nan 8.370 nan 0.000 0.467 223 G N 1.630 110.339 108.800 -0.150 0.000 2.179 223 G HA2 -0.256 3.763 3.960 0.097 0.000 0.260 223 G HA3 -0.256 3.763 3.960 0.097 0.000 0.260 223 G C 0.319 175.084 174.900 -0.224 0.000 0.977 223 G CA 0.198 45.238 45.100 -0.100 0.000 0.641 223 G HN 0.427 nan 8.290 nan 0.000 0.533 224 K N -0.334 119.809 120.400 -0.428 0.000 2.208 224 K HA 0.776 5.154 4.320 0.097 0.000 0.247 224 K C -0.894 175.241 176.600 -0.775 0.000 0.953 224 K CA -0.700 55.377 56.287 -0.349 0.000 0.837 224 K CB 1.563 33.998 32.500 -0.109 0.000 1.131 224 K HN 0.233 nan 8.250 nan 0.000 0.431 225 Y N -1.359 118.929 120.300 -0.019 0.000 2.524 225 Y HA 0.403 5.011 4.550 0.097 0.000 0.347 225 Y C 0.828 176.560 175.900 -0.280 0.000 1.005 225 Y CA -1.144 56.861 58.100 -0.158 0.000 1.025 225 Y CB 1.966 40.258 38.460 -0.281 0.000 1.275 225 Y HN 0.704 nan 8.280 nan 0.000 0.460 226 G N 1.550 110.276 108.800 -0.123 0.000 2.442 226 G HA2 0.387 4.405 3.960 0.097 0.000 0.249 226 G HA3 0.387 4.405 3.960 0.097 0.000 0.249 226 G C -1.223 173.282 174.900 -0.659 0.000 1.263 226 G CA -0.127 44.800 45.100 -0.287 0.000 0.846 226 G HN 0.392 nan 8.290 nan 0.000 0.555 227 F N 0.402 119.814 119.950 -0.897 0.000 2.450 227 F HA 0.519 5.104 4.527 0.097 0.000 0.332 227 F C -0.351 174.792 175.800 -1.094 0.000 1.093 227 F CA -0.432 56.984 58.000 -0.974 0.000 1.003 227 F CB 1.967 40.094 39.000 -1.455 0.000 1.151 227 F HN 0.325 nan 8.300 nan 0.000 0.474 228 Y N 0.091 120.020 120.300 -0.619 0.000 2.462 228 Y HA 0.375 4.983 4.550 0.097 0.000 0.346 228 Y C 0.217 175.850 175.900 -0.445 0.000 0.976 228 Y CA -1.342 56.359 58.100 -0.664 0.000 1.044 228 Y CB 1.750 39.389 38.460 -1.369 0.000 1.230 228 Y HN 0.438 nan 8.280 nan 0.000 0.455 229 T N 2.738 117.285 114.554 -0.011 0.000 2.916 229 T HA -0.049 4.360 4.350 0.097 0.000 0.303 229 T C -0.220 174.622 174.700 0.237 0.000 1.025 229 T CA -0.014 62.165 62.100 0.131 0.000 1.142 229 T CB -0.119 68.847 68.868 0.163 0.000 0.947 229 T HN 0.455 nan 8.240 nan 0.000 0.544 230 H N 4.154 123.371 119.070 0.245 0.000 3.004 230 H HA 0.192 4.806 4.556 0.097 0.000 0.267 230 H C 0.944 176.441 175.328 0.283 0.000 1.165 230 H CA -0.500 55.779 56.048 0.386 0.000 1.450 230 H CB 0.072 30.030 29.762 0.326 0.000 1.488 230 H HN 0.378 nan 8.280 nan 0.000 0.478 231 V N 6.078 126.268 119.914 0.459 0.000 2.295 231 V HA -0.274 3.905 4.120 0.097 0.000 0.246 231 V C 2.218 178.537 176.094 0.374 0.000 1.049 231 V CA 1.794 64.314 62.300 0.365 0.000 1.024 231 V CB -0.877 31.137 31.823 0.318 0.000 0.648 231 V HN 0.607 nan 8.190 nan 0.000 0.447 232 F N 1.378 121.548 119.950 0.365 0.000 2.126 232 F HA -0.167 4.420 4.527 0.101 0.000 0.299 232 F C 2.587 178.505 175.800 0.195 0.000 1.096 232 F CA 1.619 59.777 58.000 0.264 0.000 1.255 232 F CB -0.373 38.774 39.000 0.245 0.000 0.997 232 F HN -0.035 nan 8.300 nan 0.000 0.479 233 R N -0.223 120.252 120.500 -0.042 0.000 2.127 233 R HA -0.127 4.271 4.340 0.097 0.000 0.238 233 R C 1.654 177.854 176.300 -0.167 0.000 1.134 233 R CA 0.959 56.890 56.100 -0.283 0.000 0.975 233 R CB -0.780 29.333 30.300 -0.311 0.000 0.865 233 R HN 0.290 nan 8.270 nan 0.000 0.447 234 L N 0.573 121.797 121.223 0.001 0.000 2.628 234 L HA 0.088 4.487 4.340 0.097 0.000 0.229 234 L C 1.870 178.840 176.870 0.167 0.000 1.137 234 L CA 0.634 55.548 54.840 0.123 0.000 0.909 234 L CB -0.369 41.804 42.059 0.191 0.000 1.137 234 L HN -0.027 nan 8.230 nan 0.000 0.470 235 K N 0.283 120.684 120.400 0.001 0.000 2.147 235 K HA -0.147 4.231 4.320 0.097 0.000 0.205 235 K C 1.943 178.546 176.600 0.005 0.000 1.049 235 K CA 1.365 57.659 56.287 0.012 0.000 0.936 235 K CB 0.192 32.657 32.500 -0.059 0.000 0.722 235 K HN 0.132 nan 8.250 nan 0.000 0.446 236 K N -0.779 119.612 120.400 -0.015 0.000 2.057 236 K HA -0.189 4.190 4.320 0.097 0.000 0.207 236 K C 1.940 178.570 176.600 0.050 0.000 1.049 236 K CA 1.680 57.968 56.287 0.002 0.000 0.931 236 K CB -0.383 32.117 32.500 -0.001 0.000 0.714 236 K HN 0.333 nan 8.250 nan 0.000 0.440 237 W N 2.163 123.442 121.300 -0.036 0.000 2.355 237 W HA -0.169 4.538 4.660 0.078 0.000 0.309 237 W C 1.632 178.102 176.519 -0.081 0.000 1.206 237 W CA 1.366 58.677 57.345 -0.056 0.000 1.284 237 W CB -0.318 29.120 29.460 -0.036 0.000 1.145 237 W HN -0.083 nan 8.180 nan 0.000 0.502 238 I N 0.624 121.173 120.570 -0.036 0.000 2.151 238 I HA -0.432 3.796 4.170 0.097 0.000 0.243 238 I C 2.568 178.413 176.117 -0.454 0.000 1.080 238 I CA 1.998 63.096 61.300 -0.336 0.000 1.339 238 I CB -0.940 37.037 38.000 -0.038 0.000 1.039 238 I HN 0.147 nan 8.210 nan 0.000 0.409 239 Q N 0.381 120.023 119.800 -0.264 0.000 2.084 239 Q HA -0.224 4.174 4.340 0.097 0.000 0.202 239 Q C 2.251 178.062 176.000 -0.315 0.000 0.978 239 Q CA 1.335 56.987 55.803 -0.252 0.000 0.844 239 Q CB -0.009 28.649 28.738 -0.134 0.000 0.898 239 Q HN 0.259 nan 8.270 nan 0.000 0.426 240 K N 0.124 120.337 120.400 -0.312 0.000 2.001 240 K HA -0.138 4.240 4.320 0.097 0.000 0.214 240 K C 2.042 178.400 176.600 -0.402 0.000 1.050 240 K CA 1.068 57.174 56.287 -0.301 0.000 0.934 240 K CB -1.035 31.325 32.500 -0.233 0.000 0.718 240 K HN 0.047 nan 8.250 nan 0.000 0.443 241 V N 1.308 120.843 119.914 -0.631 0.000 2.287 241 V HA -0.246 3.932 4.120 0.097 0.000 0.248 241 V C 2.278 178.023 176.094 -0.582 0.000 1.053 241 V CA 1.840 63.762 62.300 -0.630 0.000 1.027 241 V CB -0.417 30.730 31.823 -1.126 0.000 0.646 241 V HN 0.224 nan 8.190 nan 0.000 0.447 242 I N -0.038 120.048 120.570 -0.806 0.000 2.286 242 I HA -0.213 4.016 4.170 0.097 0.000 0.248 242 I C 2.202 178.135 176.117 -0.307 0.000 1.115 242 I CA 1.484 62.308 61.300 -0.794 0.000 1.392 242 I CB -0.454 36.988 38.000 -0.930 0.000 1.065 242 I HN 0.315 nan 8.210 nan 0.000 0.418 243 D N 0.095 120.325 120.400 -0.283 0.000 2.178 243 D HA -0.213 4.486 4.640 0.097 0.000 0.202 243 D C 2.103 178.284 176.300 -0.199 0.000 0.974 243 D CA 1.102 54.990 54.000 -0.186 0.000 0.841 243 D CB -0.079 40.617 40.800 -0.173 0.000 0.953 243 D HN 0.332 nan 8.370 nan 0.000 0.478 244 Q N -0.934 118.676 119.800 -0.316 0.000 2.163 244 Q HA 0.013 4.412 4.340 0.097 0.000 0.198 244 Q C 1.015 176.664 176.000 -0.585 0.000 0.954 244 Q CA 1.077 56.556 55.803 -0.541 0.000 0.851 244 Q CB 0.020 28.240 28.738 -0.863 0.000 0.928 244 Q HN 0.193 nan 8.270 nan 0.000 0.459 245 F N -0.770 119.159 119.950 -0.034 0.000 2.706 245 F HA 0.440 4.997 4.527 0.050 0.000 0.308 245 F C 1.221 177.188 175.800 0.278 0.000 1.095 245 F CA -0.069 57.998 58.000 0.112 0.000 1.244 245 F CB 0.007 39.045 39.000 0.064 0.000 1.063 245 F HN 0.054 nan 8.300 nan 0.000 0.582 246 G N 0.000 109.048 108.800 0.413 0.000 5.446 246 G HA2 0.000 4.018 3.960 0.097 0.000 0.244 246 G HA3 0.000 4.018 3.960 0.097 0.000 0.244 246 G CA 0.000 45.409 45.100 0.515 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925