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 1rur_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQAAFS NPVTLGASAS IScRSSSNGI IHMYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSKLASGAPD RFSGSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDTKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 2.169 122.762 120.570 0.038 0.000 2.533 2 I HA 0.138 4.301 4.170 -0.011 0.000 0.284 2 I C 0.431 176.574 176.117 0.044 0.000 1.109 2 I CA -0.290 61.033 61.300 0.038 0.000 1.412 2 I CB 0.994 39.015 38.000 0.036 0.000 1.396 2 I HN 0.057 nan 8.210 nan 0.000 0.543 3 V N 8.017 127.959 119.914 0.045 0.000 2.394 3 V HA 0.343 4.456 4.120 -0.011 0.000 0.282 3 V C 0.109 176.236 176.094 0.056 0.000 1.031 3 V CA -0.561 61.770 62.300 0.052 0.000 0.881 3 V CB 1.429 33.280 31.823 0.047 0.000 0.982 3 V HN 0.448 nan 8.190 nan 0.000 0.451 4 L N 4.634 125.893 121.223 0.060 0.000 2.280 4 L HA 0.520 4.853 4.340 -0.011 0.000 0.287 4 L C 0.077 176.990 176.870 0.071 0.000 1.023 4 L CA -0.150 54.725 54.840 0.059 0.000 0.819 4 L CB 1.659 43.735 42.059 0.029 0.000 1.212 4 L HN 0.565 nan 8.230 nan 0.000 0.420 5 T N 3.183 117.780 114.554 0.071 0.000 2.758 5 T HA 0.474 4.817 4.350 -0.011 0.000 0.285 5 T C -0.384 174.360 174.700 0.073 0.000 0.981 5 T CA -0.585 61.553 62.100 0.063 0.000 0.965 5 T CB 1.207 70.104 68.868 0.048 0.000 0.927 5 T HN 0.502 nan 8.240 nan 0.000 0.448 6 Q N 1.320 121.160 119.800 0.066 0.000 2.413 6 Q HA 0.742 5.075 4.340 -0.011 0.000 0.276 6 Q C -0.690 175.305 176.000 -0.008 0.000 1.099 6 Q CA -1.243 54.602 55.803 0.069 0.000 0.814 6 Q CB 2.233 31.040 28.738 0.116 0.000 1.379 6 Q HN 0.728 nan 8.270 nan 0.000 0.436 7 A N 0.781 123.568 122.820 -0.054 0.000 2.407 7 A HA 0.473 4.786 4.320 -0.011 0.000 0.248 7 A C 0.896 178.344 177.584 -0.227 0.000 1.082 7 A CA 0.380 52.292 52.037 -0.209 0.000 0.785 7 A CB 0.337 19.162 19.000 -0.291 0.000 1.020 7 A HN 0.929 nan 8.150 nan 0.000 0.489 8 A N 1.768 124.380 122.820 -0.348 0.000 2.014 8 A HA 0.357 4.670 4.320 -0.011 0.000 0.218 8 A C 0.454 178.021 177.584 -0.027 0.000 1.163 8 A CA 1.336 53.287 52.037 -0.143 0.000 0.652 8 A CB -0.511 18.489 19.000 0.001 0.000 0.808 8 A HN 1.333 nan 8.150 nan 0.000 0.449 9 F N -2.427 117.546 119.950 0.039 0.000 2.613 9 F HA 0.660 5.180 4.527 -0.012 0.000 0.310 9 F C -0.077 175.747 175.800 0.041 0.000 1.085 9 F CA -1.198 56.828 58.000 0.043 0.000 0.945 9 F CB 0.831 39.852 39.000 0.035 0.000 1.298 9 F HN -0.066 nan 8.300 nan 0.000 0.455 10 S N 1.252 117.113 115.700 0.267 0.000 2.616 10 S HA 0.494 4.958 4.470 -0.011 0.000 0.277 10 S C -0.507 174.232 174.600 0.232 0.000 1.234 10 S CA -0.883 57.422 58.200 0.175 0.000 1.028 10 S CB 0.731 63.989 63.200 0.097 0.000 0.988 10 S HN 0.625 nan 8.310 nan 0.000 0.522 11 N N 2.470 121.271 118.700 0.168 0.000 2.441 11 N HA 0.287 5.020 4.740 -0.011 0.000 0.251 11 N C -2.689 172.890 175.510 0.115 0.000 1.242 11 N CA -1.296 51.837 53.050 0.138 0.000 0.898 11 N CB -0.526 38.020 38.487 0.098 0.000 1.100 11 N HN 0.484 nan 8.380 nan 0.000 0.443 12 P HA -0.030 nan 4.420 nan 0.000 0.261 12 P C -0.620 176.732 177.300 0.086 0.000 1.183 12 P CA 0.226 63.406 63.100 0.133 0.000 0.761 12 P CB 0.452 32.264 31.700 0.186 0.000 0.785 13 V N 4.527 124.480 119.914 0.064 0.000 2.398 13 V HA 0.182 4.295 4.120 -0.011 0.000 0.286 13 V C 0.596 176.694 176.094 0.007 0.000 1.026 13 V CA -0.366 61.949 62.300 0.025 0.000 0.868 13 V CB 1.377 33.202 31.823 0.002 0.000 0.982 13 V HN 0.473 nan 8.190 nan 0.000 0.443 14 T N 5.937 120.489 114.554 -0.003 0.000 2.902 14 T HA 0.168 4.512 4.350 -0.011 0.000 0.301 14 T C 0.047 174.727 174.700 -0.032 0.000 1.012 14 T CA -0.032 62.056 62.100 -0.020 0.000 1.151 14 T CB 0.346 69.204 68.868 -0.017 0.000 0.946 14 T HN 0.478 nan 8.240 nan 0.000 0.542 15 L N 3.857 125.054 121.223 -0.043 0.000 2.601 15 L HA 0.361 4.695 4.340 -0.011 0.000 0.277 15 L C 1.305 178.149 176.870 -0.043 0.000 1.219 15 L CA 1.787 56.600 54.840 -0.046 0.000 0.915 15 L CB -0.505 41.521 42.059 -0.054 0.000 1.160 15 L HN 0.949 nan 8.230 nan 0.000 0.494 16 G N 2.681 111.453 108.800 -0.048 0.000 2.195 16 G HA2 -0.162 3.791 3.960 -0.011 0.000 0.246 16 G HA3 -0.162 3.791 3.960 -0.011 0.000 0.246 16 G C 0.351 175.219 174.900 -0.054 0.000 0.984 16 G CA 0.213 45.283 45.100 -0.050 0.000 0.633 16 G HN 1.242 nan 8.290 nan 0.000 0.525 17 A N 0.141 122.930 122.820 -0.052 0.000 2.264 17 A HA 0.836 5.149 4.320 -0.011 0.000 0.304 17 A C 0.738 178.281 177.584 -0.068 0.000 1.100 17 A CA 0.724 52.730 52.037 -0.051 0.000 0.839 17 A CB 0.792 19.770 19.000 -0.038 0.000 1.121 17 A HN 1.005 nan 8.150 nan 0.000 0.496 18 S N -0.432 115.227 115.700 -0.068 0.000 2.601 18 S HA 0.627 5.091 4.470 -0.011 0.000 0.271 18 S C 0.189 174.739 174.600 -0.084 0.000 1.305 18 S CA 0.175 58.324 58.200 -0.086 0.000 1.022 18 S CB 1.225 64.379 63.200 -0.077 0.000 0.940 18 S HN 1.365 nan 8.310 nan 0.000 0.525 19 A N 1.599 124.352 122.820 -0.112 0.000 2.566 19 A HA 0.856 5.169 4.320 -0.011 0.000 0.292 19 A C -0.841 176.660 177.584 -0.138 0.000 1.112 19 A CA -0.747 51.224 52.037 -0.111 0.000 0.707 19 A CB 1.565 20.493 19.000 -0.120 0.000 1.302 19 A HN 0.668 nan 8.150 nan 0.000 0.409 20 S N -0.253 115.370 115.700 -0.129 0.000 2.546 20 S HA 0.752 5.215 4.470 -0.011 0.000 0.274 20 S C -1.044 173.464 174.600 -0.154 0.000 1.121 20 S CA -0.361 57.751 58.200 -0.146 0.000 0.887 20 S CB 1.322 64.467 63.200 -0.092 0.000 1.094 20 S HN 0.587 nan 8.310 nan 0.000 0.474 21 I N 1.914 122.358 120.570 -0.209 0.000 2.582 21 I HA 0.532 4.696 4.170 -0.011 0.000 0.292 21 I C -0.293 175.804 176.117 -0.033 0.000 1.066 21 I CA -0.481 60.723 61.300 -0.159 0.000 1.053 21 I CB 2.278 40.110 38.000 -0.281 0.000 1.241 21 I HN 0.665 nan 8.210 nan 0.000 0.421 22 S N 5.033 120.810 115.700 0.128 0.000 2.607 22 S HA 0.722 5.185 4.470 -0.011 0.000 0.303 22 S C -1.111 173.720 174.600 0.385 0.000 1.086 22 S CA -0.435 57.915 58.200 0.251 0.000 0.995 22 S CB 2.045 65.321 63.200 0.127 0.000 1.084 22 S HN 0.801 nan 8.310 nan 0.000 0.507 23 c N 3.203 122.052 118.600 0.415 0.000 2.686 23 c HA 0.777 5.341 4.570 -0.011 0.000 0.318 23 c C -0.887 173.365 174.090 0.270 0.000 1.160 23 c CA -0.552 55.957 56.329 0.300 0.000 1.396 23 c CB 1.106 43.712 42.510 0.160 0.000 1.924 23 c HN 1.132 nan 8.230 nan 0.000 0.471 24 R N 3.517 124.121 120.500 0.173 0.000 2.480 24 R HA 0.638 4.971 4.340 -0.011 0.000 0.306 24 R C -0.671 175.710 176.300 0.136 0.000 0.958 24 R CA 0.017 56.190 56.100 0.121 0.000 0.861 24 R CB 1.784 32.117 30.300 0.054 0.000 1.171 24 R HN 0.824 nan 8.270 nan 0.000 0.445 25 S N 1.240 117.041 115.700 0.169 0.000 2.578 25 S HA 0.115 4.579 4.470 -0.011 0.000 0.283 25 S C 1.085 175.733 174.600 0.080 0.000 1.195 25 S CA -0.398 57.892 58.200 0.149 0.000 1.050 25 S CB 1.425 64.775 63.200 0.251 0.000 1.012 25 S HN 0.739 nan 8.310 nan 0.000 0.511 26 S N 2.466 118.203 115.700 0.062 0.000 2.515 26 S HA -0.011 4.452 4.470 -0.011 0.000 0.231 26 S C 1.177 175.799 174.600 0.037 0.000 0.987 26 S CA 0.982 59.207 58.200 0.041 0.000 0.936 26 S CB -0.310 62.912 63.200 0.037 0.000 0.766 26 S HN 0.974 nan 8.310 nan 0.000 0.528 27 S N 0.010 115.739 115.700 0.048 0.000 2.546 27 S HA 0.199 4.662 4.470 -0.011 0.000 0.282 27 S C 0.783 175.404 174.600 0.036 0.000 1.074 27 S CA -0.219 58.002 58.200 0.034 0.000 1.254 27 S CB -0.972 62.244 63.200 0.026 0.000 1.103 27 S HN 0.460 nan 8.310 nan 0.000 0.589 28 N N 1.962 120.691 118.700 0.049 0.000 2.521 28 N HA 0.305 5.038 4.740 -0.011 0.000 0.188 28 N C 1.114 176.646 175.510 0.037 0.000 1.146 28 N CA 0.439 53.516 53.050 0.045 0.000 0.893 28 N CB -0.005 38.519 38.487 0.060 0.000 0.975 28 N HN 0.718 nan 8.380 nan 0.000 0.451 29 G N 0.550 109.371 108.800 0.036 0.000 2.143 29 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.249 29 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.249 29 G C -0.190 174.714 174.900 0.007 0.000 0.981 29 G CA -0.307 44.805 45.100 0.020 0.000 0.665 29 G HN 0.148 nan 8.290 nan 0.000 0.528 30 I N 1.259 121.838 120.570 0.016 0.000 2.359 30 I HA 0.481 4.644 4.170 -0.011 0.000 0.294 30 I C 0.748 176.821 176.117 -0.073 0.000 0.987 30 I CA -1.951 59.310 61.300 -0.064 0.000 1.225 30 I CB 1.342 39.275 38.000 -0.111 0.000 1.366 30 I HN 0.032 nan 8.210 nan 0.000 0.466 31 I N 5.560 126.041 120.570 -0.149 0.000 2.312 31 I HA 0.182 4.346 4.170 -0.011 0.000 0.290 31 I C 0.520 176.445 176.117 -0.321 0.000 1.008 31 I CA -0.512 60.720 61.300 -0.113 0.000 1.226 31 I CB 0.551 38.521 38.000 -0.049 0.000 1.371 31 I HN 0.403 nan 8.210 nan 0.000 0.468 32 H N 7.075 126.024 119.070 -0.202 0.000 2.768 32 H HA 0.225 4.774 4.556 -0.011 0.000 0.228 32 H C -0.397 174.609 175.328 -0.535 0.000 1.812 32 H CA -0.230 55.648 56.048 -0.282 0.000 1.273 32 H CB 0.312 30.018 29.762 -0.094 0.000 1.631 32 H HN 0.447 nan 8.280 nan 0.000 0.526 33 M N 1.570 120.659 119.600 -0.851 0.000 2.393 33 M HA 0.350 4.823 4.480 -0.011 0.000 0.316 33 M C -2.003 173.563 176.300 -1.223 0.000 1.087 33 M CA -0.656 54.073 55.300 -0.952 0.000 0.937 33 M CB 1.250 33.139 32.600 -1.185 0.000 1.668 33 M HN -0.004 nan 8.290 nan 0.000 0.438 34 Y N 2.476 122.495 120.300 -0.469 0.000 2.524 34 Y HA 0.655 5.198 4.550 -0.011 0.000 0.347 34 Y C -1.629 173.979 175.900 -0.487 0.000 1.005 34 Y CA -0.471 57.398 58.100 -0.384 0.000 1.025 34 Y CB 1.608 39.871 38.460 -0.328 0.000 1.275 34 Y HN 0.749 nan 8.280 nan 0.000 0.460 35 W N 2.216 123.433 121.300 -0.138 0.000 2.587 35 W HA 0.636 5.289 4.660 -0.012 0.000 0.324 35 W C -1.395 174.998 176.519 -0.211 0.000 1.040 35 W CA -0.691 56.623 57.345 -0.052 0.000 1.222 35 W CB 1.165 30.629 29.460 0.008 0.000 1.381 35 W HN 0.368 nan 8.180 nan 0.000 0.483 36 Y N 2.879 123.438 120.300 0.432 0.000 2.509 36 Y HA 0.642 5.186 4.550 -0.011 0.000 0.341 36 Y C -0.445 175.589 175.900 0.224 0.000 1.038 36 Y CA -1.381 56.888 58.100 0.281 0.000 1.089 36 Y CB 1.700 40.319 38.460 0.264 0.000 1.241 36 Y HN 0.178 nan 8.280 nan 0.000 0.468 37 L N 2.664 123.997 121.223 0.183 0.000 2.362 37 L HA 0.526 4.859 4.340 -0.011 0.000 0.275 37 L C -1.106 175.757 176.870 -0.012 0.000 0.998 37 L CA -0.545 54.211 54.840 -0.139 0.000 0.820 37 L CB 1.863 43.660 42.059 -0.437 0.000 1.270 37 L HN 0.706 nan 8.230 nan 0.000 0.415 38 Q N 4.223 124.034 119.800 0.018 0.000 2.341 38 Q HA 0.426 4.759 4.340 -0.011 0.000 0.268 38 Q C -1.132 174.868 176.000 0.000 0.000 1.013 38 Q CA -0.671 55.156 55.803 0.041 0.000 0.798 38 Q CB 1.271 30.078 28.738 0.114 0.000 1.253 38 Q HN 0.670 nan 8.270 nan 0.000 0.457 39 K N 3.823 124.218 120.400 -0.009 0.000 2.118 39 K HA 0.410 4.723 4.320 -0.011 0.000 0.264 39 K C -2.429 174.185 176.600 0.024 0.000 1.000 39 K CA -1.915 54.375 56.287 0.005 0.000 0.929 39 K CB 0.632 33.136 32.500 0.005 0.000 1.021 39 K HN 0.418 nan 8.250 nan 0.000 0.463 40 P HA -0.081 nan 4.420 nan 0.000 0.261 40 P C 0.423 177.740 177.300 0.028 0.000 1.183 40 P CA 0.903 64.027 63.100 0.041 0.000 0.761 40 P CB 0.262 31.990 31.700 0.046 0.000 0.785 41 G N 1.801 110.616 108.800 0.026 0.000 2.168 41 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.257 41 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.257 41 G C -0.043 174.860 174.900 0.005 0.000 0.997 41 G CA -0.051 45.058 45.100 0.015 0.000 0.708 41 G HN 0.606 nan 8.290 nan 0.000 0.520 42 Q N -0.510 119.292 119.800 0.004 0.000 2.445 42 Q HA 0.665 4.998 4.340 -0.011 0.000 0.281 42 Q C -0.167 175.825 176.000 -0.015 0.000 1.101 42 Q CA -0.717 55.084 55.803 -0.003 0.000 0.833 42 Q CB 1.695 30.434 28.738 0.002 0.000 1.416 42 Q HN 0.196 nan 8.270 nan 0.000 0.451 43 S N 1.838 117.527 115.700 -0.019 0.000 2.603 43 S HA 0.319 4.782 4.470 -0.011 0.000 0.268 43 S C -2.212 172.373 174.600 -0.024 0.000 1.317 43 S CA -0.912 57.268 58.200 -0.034 0.000 1.012 43 S CB 0.088 63.270 63.200 -0.030 0.000 0.926 43 S HN 0.353 nan 8.310 nan 0.000 0.539 44 P HA 0.122 nan 4.420 nan 0.000 0.269 44 P C -0.874 176.469 177.300 0.072 0.000 1.215 44 P CA -0.221 62.878 63.100 -0.001 0.000 0.780 44 P CB 0.326 31.962 31.700 -0.107 0.000 0.898 45 Q N 1.541 121.422 119.800 0.135 0.000 2.330 45 Q HA 0.431 4.764 4.340 -0.011 0.000 0.269 45 Q C -1.315 174.810 176.000 0.209 0.000 1.022 45 Q CA -1.080 54.800 55.803 0.127 0.000 0.796 45 Q CB 1.270 30.029 28.738 0.034 0.000 1.271 45 Q HN 0.268 nan 8.270 nan 0.000 0.450 46 L N 4.908 126.236 121.223 0.176 0.000 2.410 46 L HA 0.150 4.484 4.340 -0.011 0.000 0.273 46 L C -0.426 176.417 176.870 -0.044 0.000 1.152 46 L CA 0.760 55.589 54.840 -0.018 0.000 0.855 46 L CB 0.549 42.597 42.059 -0.018 0.000 1.129 46 L HN 0.937 nan 8.230 nan 0.000 0.463 47 L N 4.977 126.149 121.223 -0.084 0.000 2.515 47 L HA 0.326 4.659 4.340 -0.011 0.000 0.202 47 L C -0.158 176.730 176.870 0.030 0.000 1.056 47 L CA -0.005 54.784 54.840 -0.086 0.000 0.847 47 L CB 0.229 42.146 42.059 -0.238 0.000 1.131 47 L HN 0.425 nan 8.230 nan 0.000 0.484 48 I N -0.129 120.493 120.570 0.086 0.000 2.619 48 I HA 0.288 4.451 4.170 -0.011 0.000 0.292 48 I C -1.118 175.078 176.117 0.132 0.000 1.100 48 I CA -0.676 60.693 61.300 0.115 0.000 1.043 48 I CB 1.804 39.925 38.000 0.201 0.000 1.239 48 I HN 0.001 nan 8.210 nan 0.000 0.420 49 Y N 2.502 122.801 120.300 -0.002 0.000 2.536 49 Y HA 0.571 5.114 4.550 -0.011 0.000 0.347 49 Y C 0.223 175.997 175.900 -0.210 0.000 1.000 49 Y CA -1.337 56.745 58.100 -0.031 0.000 1.051 49 Y CB 1.122 39.673 38.460 0.152 0.000 1.259 49 Y HN 0.670 nan 8.280 nan 0.000 0.468 50 Q N 4.146 123.687 119.800 -0.433 0.000 2.435 50 Q HA -0.365 3.968 4.340 -0.011 0.000 0.312 50 Q C 0.796 176.594 176.000 -0.338 0.000 1.333 50 Q CA 1.018 56.568 55.803 -0.423 0.000 0.883 50 Q CB -0.999 27.599 28.738 -0.233 0.000 1.170 50 Q HN 1.077 nan 8.270 nan 0.000 0.443 51 M N -2.223 117.166 119.600 -0.351 0.000 2.822 51 M HA -0.412 4.061 4.480 -0.011 0.000 0.153 51 M C 0.508 176.796 176.300 -0.020 0.000 0.689 51 M CA 2.503 57.715 55.300 -0.148 0.000 0.586 51 M CB -1.281 31.310 32.600 -0.015 0.000 2.147 51 M HN 0.668 nan 8.290 nan 0.000 0.262 52 S N -1.738 113.894 115.700 -0.114 0.000 2.893 52 S HA 0.362 4.826 4.470 -0.011 0.000 0.258 52 S C -0.128 174.366 174.600 -0.178 0.000 1.034 52 S CA -0.753 57.398 58.200 -0.081 0.000 1.167 52 S CB 0.454 63.626 63.200 -0.046 0.000 1.137 52 S HN 0.544 nan 8.310 nan 0.000 0.650 53 K N 1.587 121.756 120.400 -0.384 0.000 2.183 53 K HA 0.460 4.773 4.320 -0.011 0.000 0.274 53 K C -1.106 175.233 176.600 -0.434 0.000 1.009 53 K CA -0.782 55.174 56.287 -0.551 0.000 0.888 53 K CB 1.529 33.367 32.500 -1.104 0.000 1.078 53 K HN 0.154 nan 8.250 nan 0.000 0.459 54 L N 3.190 124.328 121.223 -0.142 0.000 2.369 54 L HA 0.171 4.505 4.340 -0.011 0.000 0.279 54 L C -0.159 176.831 176.870 0.200 0.000 1.108 54 L CA 0.327 55.189 54.840 0.037 0.000 0.852 54 L CB 0.279 42.375 42.059 0.062 0.000 1.169 54 L HN 0.780 nan 8.230 nan 0.000 0.452 55 A N 3.914 126.890 122.820 0.260 0.000 2.483 55 A HA 0.337 4.650 4.320 -0.011 0.000 0.238 55 A C 0.618 178.295 177.584 0.156 0.000 1.070 55 A CA -0.146 52.060 52.037 0.282 0.000 0.770 55 A CB -0.185 18.920 19.000 0.174 0.000 1.008 55 A HN 0.824 nan 8.150 nan 0.000 0.497 56 S N 0.485 116.250 115.700 0.109 0.000 2.552 56 S HA 0.407 4.870 4.470 -0.011 0.000 0.289 56 S C 1.462 176.096 174.600 0.056 0.000 1.304 56 S CA 0.768 59.008 58.200 0.068 0.000 1.063 56 S CB 0.522 63.742 63.200 0.034 0.000 0.848 56 S HN 2.195 nan 8.310 nan 0.000 0.499 57 G N 1.385 110.219 108.800 0.057 0.000 2.199 57 G HA2 -0.149 3.805 3.960 -0.011 0.000 0.254 57 G HA3 -0.149 3.805 3.960 -0.011 0.000 0.254 57 G C 0.126 175.066 174.900 0.066 0.000 0.982 57 G CA -0.109 45.023 45.100 0.053 0.000 0.632 57 G HN 1.237 nan 8.290 nan 0.000 0.529 58 A N 1.564 124.431 122.820 0.079 0.000 2.301 58 A HA 0.761 5.074 4.320 -0.011 0.000 0.298 58 A C -1.411 176.278 177.584 0.174 0.000 1.185 58 A CA -1.027 51.072 52.037 0.104 0.000 0.830 58 A CB 0.782 19.819 19.000 0.061 0.000 1.112 58 A HN 0.243 nan 8.150 nan 0.000 0.508 59 P HA 0.098 nan 4.420 nan 0.000 0.271 59 P C -0.452 176.978 177.300 0.217 0.000 1.218 59 P CA -0.071 63.160 63.100 0.220 0.000 0.780 59 P CB 0.793 32.624 31.700 0.220 0.000 0.901 60 D N 1.993 122.455 120.400 0.103 0.000 2.371 60 D HA -0.105 4.529 4.640 -0.011 0.000 0.234 60 D C 1.180 177.482 176.300 0.004 0.000 1.049 60 D CA 0.535 54.575 54.000 0.067 0.000 0.907 60 D CB -0.388 40.434 40.800 0.037 0.000 0.891 60 D HN 0.330 nan 8.370 nan 0.000 0.531 61 R N -0.661 119.796 120.500 -0.071 0.000 2.189 61 R HA 0.046 4.379 4.340 -0.011 0.000 0.223 61 R C 0.070 176.176 176.300 -0.323 0.000 1.092 61 R CA 0.385 56.342 56.100 -0.238 0.000 0.989 61 R CB -0.255 29.818 30.300 -0.379 0.000 0.876 61 R HN 0.172 nan 8.270 nan 0.000 0.457 62 F N 0.809 120.745 119.950 -0.023 0.000 2.396 62 F HA 0.201 4.722 4.527 -0.011 0.000 0.343 62 F C 0.728 176.495 175.800 -0.056 0.000 1.104 62 F CA -0.395 57.577 58.000 -0.046 0.000 1.161 62 F CB 1.421 40.415 39.000 -0.009 0.000 1.146 62 F HN -0.109 nan 8.300 nan 0.000 0.522 63 S N 0.885 116.638 115.700 0.087 0.000 2.579 63 S HA 0.930 5.393 4.470 -0.011 0.000 0.272 63 S C -0.743 173.844 174.600 -0.021 0.000 1.141 63 S CA -0.804 57.410 58.200 0.023 0.000 0.843 63 S CB 1.752 64.946 63.200 -0.010 0.000 1.122 63 S HN 0.965 nan 8.310 nan 0.000 0.468 64 G N 0.165 108.967 108.800 0.002 0.000 2.574 64 G HA2 0.783 4.737 3.960 -0.011 0.000 0.299 64 G HA3 0.783 4.737 3.960 -0.011 0.000 0.299 64 G C -0.767 174.176 174.900 0.073 0.000 1.298 64 G CA -0.371 44.753 45.100 0.040 0.000 0.952 64 G HN 1.628 nan 8.290 nan 0.000 0.477 65 S N -1.001 114.778 115.700 0.132 0.000 2.688 65 S HA 0.977 5.440 4.470 -0.011 0.000 0.275 65 S C -0.161 174.555 174.600 0.193 0.000 1.175 65 S CA -0.099 58.171 58.200 0.117 0.000 0.818 65 S CB 1.771 65.000 63.200 0.049 0.000 1.157 65 S HN 2.374 nan 8.310 nan 0.000 0.482 66 G N -0.169 108.696 108.800 0.109 0.000 2.313 66 G HA2 0.444 4.397 3.960 -0.011 0.000 0.296 66 G HA3 0.444 4.397 3.960 -0.011 0.000 0.296 66 G C -0.006 174.841 174.900 -0.087 0.000 1.356 66 G CA 0.141 45.243 45.100 0.004 0.000 0.833 66 G HN 1.685 nan 8.290 nan 0.000 0.552 67 S N -1.656 113.897 115.700 -0.245 0.000 2.524 67 S HA 0.461 4.924 4.470 -0.011 0.000 0.215 67 S C 1.757 176.254 174.600 -0.173 0.000 0.986 67 S CA 1.202 59.294 58.200 -0.180 0.000 0.911 67 S CB 0.662 63.748 63.200 -0.190 0.000 0.805 67 S HN 2.809 nan 8.310 nan 0.000 0.501 68 G N 0.300 108.951 108.800 -0.248 0.000 2.232 68 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.226 68 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.226 68 G C 0.818 175.632 174.900 -0.144 0.000 0.996 68 G CA 0.495 45.567 45.100 -0.047 0.000 0.626 68 G HN 0.535 nan 8.290 nan 0.000 0.509 69 T N -0.085 114.185 114.554 -0.473 0.000 2.989 69 T HA 0.279 4.623 4.350 -0.011 0.000 0.250 69 T C -0.010 174.307 174.700 -0.639 0.000 0.981 69 T CA 0.674 62.560 62.100 -0.356 0.000 0.980 69 T CB 0.672 69.444 68.868 -0.160 0.000 1.133 69 T HN 0.326 nan 8.240 nan 0.000 0.489 70 D N 0.758 120.656 120.400 -0.837 0.000 2.362 70 D HA 0.570 5.204 4.640 -0.011 0.000 0.247 70 D C -1.307 174.513 176.300 -0.801 0.000 1.050 70 D CA -0.256 53.377 54.000 -0.611 0.000 0.839 70 D CB 1.783 42.431 40.800 -0.254 0.000 1.283 70 D HN 0.135 nan 8.370 nan 0.000 0.477 71 F N -0.122 119.886 119.950 0.096 0.000 2.588 71 F HA 0.459 4.980 4.527 -0.011 0.000 0.314 71 F C 0.345 176.315 175.800 0.283 0.000 1.069 71 F CA -0.671 57.438 58.000 0.183 0.000 0.931 71 F CB 2.331 41.442 39.000 0.185 0.000 1.260 71 F HN -0.090 nan 8.300 nan 0.000 0.465 72 T N 2.984 117.803 114.554 0.441 0.000 2.928 72 T HA 0.473 4.816 4.350 -0.011 0.000 0.296 72 T C -1.488 173.223 174.700 0.019 0.000 1.000 72 T CA -0.441 61.787 62.100 0.213 0.000 0.989 72 T CB 1.639 70.552 68.868 0.074 0.000 1.005 72 T HN 0.463 nan 8.240 nan 0.000 0.442 73 L N 4.102 125.057 121.223 -0.447 0.000 2.275 73 L HA 0.612 4.945 4.340 -0.011 0.000 0.288 73 L C -0.156 176.478 176.870 -0.392 0.000 1.046 73 L CA -0.039 54.343 54.840 -0.764 0.000 0.805 73 L CB 0.383 41.484 42.059 -1.596 0.000 1.193 73 L HN 0.526 nan 8.230 nan 0.000 0.426 74 R N 5.362 125.723 120.500 -0.232 0.000 2.711 74 R HA 0.666 4.999 4.340 -0.011 0.000 0.284 74 R C -1.182 175.018 176.300 -0.166 0.000 0.968 74 R CA -0.842 55.154 56.100 -0.174 0.000 0.924 74 R CB 1.935 32.164 30.300 -0.118 0.000 1.162 74 R HN 0.603 nan 8.270 nan 0.000 0.465 75 I N 1.530 121.972 120.570 -0.214 0.000 2.410 75 I HA 0.080 4.243 4.170 -0.011 0.000 0.286 75 I C 1.295 177.268 176.117 -0.241 0.000 1.009 75 I CA -0.258 60.849 61.300 -0.321 0.000 1.111 75 I CB 2.066 39.849 38.000 -0.361 0.000 1.262 75 I HN 0.766 nan 8.210 nan 0.000 0.443 76 S N 5.778 121.338 115.700 -0.233 0.000 2.383 76 S HA -0.079 4.384 4.470 -0.011 0.000 0.227 76 S C 0.837 175.352 174.600 -0.142 0.000 1.026 76 S CA 0.501 58.608 58.200 -0.155 0.000 0.981 76 S CB -0.106 63.016 63.200 -0.130 0.000 0.818 76 S HN 0.780 nan 8.310 nan 0.000 0.472 77 R N 0.862 121.260 120.500 -0.170 0.000 2.531 77 R HA 0.612 4.946 4.340 -0.011 0.000 0.293 77 R C -0.935 175.271 176.300 -0.155 0.000 1.124 77 R CA -0.927 55.094 56.100 -0.133 0.000 0.945 77 R CB 1.277 31.517 30.300 -0.101 0.000 1.195 77 R HN 0.132 nan 8.270 nan 0.000 0.433 78 V N -0.148 119.691 119.914 -0.125 0.000 2.614 78 V HA 0.369 4.482 4.120 -0.011 0.000 0.291 78 V C -0.059 175.995 176.094 -0.067 0.000 1.049 78 V CA -0.221 62.016 62.300 -0.105 0.000 1.038 78 V CB 0.986 32.767 31.823 -0.070 0.000 0.980 78 V HN 0.838 nan 8.190 nan 0.000 0.481 79 E N 2.980 123.153 120.200 -0.044 0.000 2.212 79 E HA 0.639 4.982 4.350 -0.011 0.000 0.270 79 E C 1.040 177.644 176.600 0.007 0.000 0.956 79 E CA -0.424 55.965 56.400 -0.018 0.000 0.825 79 E CB 2.041 31.736 29.700 -0.008 0.000 1.167 79 E HN 0.848 nan 8.360 nan 0.000 0.400 80 A N 2.043 124.860 122.820 -0.005 0.000 1.986 80 A HA -0.256 4.057 4.320 -0.011 0.000 0.220 80 A C 1.891 179.485 177.584 0.018 0.000 1.171 80 A CA 2.033 54.065 52.037 -0.007 0.000 0.640 80 A CB -0.386 18.597 19.000 -0.028 0.000 0.811 80 A HN 0.682 nan 8.150 nan 0.000 0.451 81 E N 0.189 120.409 120.200 0.033 0.000 2.478 81 E HA -0.098 4.245 4.350 -0.011 0.000 0.198 81 E C 0.504 177.165 176.600 0.102 0.000 1.046 81 E CA 0.849 57.281 56.400 0.053 0.000 0.870 81 E CB -0.137 29.594 29.700 0.051 0.000 0.818 81 E HN 0.513 nan 8.360 nan 0.000 0.527 82 D N 0.107 120.591 120.400 0.139 0.000 2.349 82 D HA -0.039 4.594 4.640 -0.011 0.000 0.224 82 D C 0.348 176.813 176.300 0.274 0.000 1.029 82 D CA 0.445 54.601 54.000 0.260 0.000 0.879 82 D CB -0.023 40.955 40.800 0.297 0.000 0.906 82 D HN 0.203 nan 8.370 nan 0.000 0.528 83 V N -1.224 118.790 119.914 0.166 0.000 2.763 83 V HA 0.571 4.684 4.120 -0.011 0.000 0.306 83 V C 0.745 176.917 176.094 0.130 0.000 1.059 83 V CA 0.279 62.675 62.300 0.161 0.000 1.138 83 V CB 0.631 32.506 31.823 0.087 0.000 0.940 83 V HN 0.255 nan 8.190 nan 0.000 0.489 84 G N 2.659 111.547 108.800 0.146 0.000 2.352 84 G HA2 0.393 4.346 3.960 -0.011 0.000 0.283 84 G HA3 0.393 4.346 3.960 -0.011 0.000 0.283 84 G C -1.337 173.600 174.900 0.063 0.000 1.308 84 G CA -0.259 44.871 45.100 0.050 0.000 0.892 84 G HN 1.348 nan 8.290 nan 0.000 0.504 85 V N 0.597 120.496 119.914 -0.025 0.000 2.417 85 V HA 0.576 4.689 4.120 -0.011 0.000 0.291 85 V C -1.047 174.960 176.094 -0.145 0.000 1.024 85 V CA -0.646 61.637 62.300 -0.028 0.000 0.861 85 V CB 1.108 32.897 31.823 -0.057 0.000 0.985 85 V HN 0.564 nan 8.190 nan 0.000 0.436 86 Y N 4.135 124.420 120.300 -0.025 0.000 2.335 86 Y HA 0.585 5.128 4.550 -0.010 0.000 0.339 86 Y C -0.385 175.585 175.900 0.117 0.000 0.987 86 Y CA -0.553 57.632 58.100 0.141 0.000 1.140 86 Y CB 1.051 39.600 38.460 0.149 0.000 1.173 86 Y HN 0.529 nan 8.280 nan 0.000 0.486 87 Y N 2.134 122.737 120.300 0.504 0.000 2.352 87 Y HA 0.473 5.016 4.550 -0.012 0.000 0.339 87 Y C 0.361 176.473 175.900 0.353 0.000 0.992 87 Y CA -1.394 56.963 58.100 0.428 0.000 1.100 87 Y CB 1.043 39.747 38.460 0.407 0.000 1.192 87 Y HN 0.710 nan 8.280 nan 0.000 0.458 88 c N 0.926 119.601 118.600 0.125 0.000 2.422 88 c HA 0.996 5.559 4.570 -0.011 0.000 0.364 88 c C 0.213 174.235 174.090 -0.113 0.000 1.251 88 c CA -0.677 55.384 56.329 -0.446 0.000 2.441 88 c CB 0.225 42.178 42.510 -0.929 0.000 2.393 88 c HN 1.022 nan 8.230 nan 0.000 0.606 89 A N 1.716 124.378 122.820 -0.263 0.000 2.604 89 A HA 0.780 5.093 4.320 -0.011 0.000 0.295 89 A C -1.250 176.215 177.584 -0.198 0.000 1.067 89 A CA -0.496 51.373 52.037 -0.280 0.000 0.683 89 A CB 1.472 20.189 19.000 -0.472 0.000 1.281 89 A HN 1.242 nan 8.150 nan 0.000 0.407 90 Q N 0.158 119.838 119.800 -0.200 0.000 2.372 90 Q HA 0.662 4.995 4.340 -0.011 0.000 0.273 90 Q C -0.805 175.116 176.000 -0.133 0.000 1.078 90 Q CA -0.480 55.264 55.803 -0.098 0.000 0.806 90 Q CB 1.429 30.109 28.738 -0.097 0.000 1.332 90 Q HN 0.625 nan 8.270 nan 0.000 0.435 91 N N 2.204 120.828 118.700 -0.126 0.000 2.451 91 N HA 0.091 4.824 4.740 -0.011 0.000 0.271 91 N C -0.184 175.065 175.510 -0.434 0.000 1.410 91 N CA -0.345 52.328 53.050 -0.629 0.000 0.884 91 N CB 0.273 38.075 38.487 -1.142 0.000 1.332 91 N HN 0.591 nan 8.380 nan 0.000 0.498 92 L N 0.242 121.306 121.223 -0.265 0.000 2.027 92 L HA 0.216 4.549 4.340 -0.011 0.000 0.206 92 L C -0.007 176.743 176.870 -0.200 0.000 1.074 92 L CA 1.783 56.367 54.840 -0.427 0.000 0.745 92 L CB -0.052 41.903 42.059 -0.174 0.000 0.898 92 L HN 0.209 nan 8.230 nan 0.000 0.433 93 E N -0.797 119.394 120.200 -0.015 0.000 2.343 93 E HA 0.413 4.756 4.350 -0.011 0.000 0.270 93 E C -1.266 175.432 176.600 0.164 0.000 0.895 93 E CA -0.900 55.536 56.400 0.060 0.000 0.767 93 E CB 1.954 31.668 29.700 0.024 0.000 1.248 93 E HN 0.052 nan 8.360 nan 0.000 0.440 94 L N 2.990 124.262 121.223 0.081 0.000 2.371 94 L HA 0.353 4.686 4.340 -0.011 0.000 0.272 94 L C -1.779 175.087 176.870 -0.007 0.000 1.124 94 L CA -1.656 53.174 54.840 -0.017 0.000 0.816 94 L CB 0.088 42.090 42.059 -0.095 0.000 1.129 94 L HN 0.320 nan 8.230 nan 0.000 0.448 95 P HA 0.158 nan 4.420 nan 0.000 0.278 95 P C -1.209 176.129 177.300 0.063 0.000 1.238 95 P CA -0.501 62.558 63.100 -0.068 0.000 0.794 95 P CB 0.514 32.187 31.700 -0.044 0.000 0.955 96 Y N 0.635 120.920 120.300 -0.025 0.000 2.597 96 Y HA 0.302 4.845 4.550 -0.012 0.000 0.336 96 Y C 1.613 177.489 175.900 -0.040 0.000 1.216 96 Y CA -0.283 57.782 58.100 -0.057 0.000 1.463 96 Y CB -0.369 38.040 38.460 -0.086 0.000 1.303 96 Y HN 0.393 nan 8.280 nan 0.000 0.576 97 T N -0.530 114.064 114.554 0.066 0.000 2.883 97 T HA 0.799 5.142 4.350 -0.011 0.000 0.296 97 T C -1.116 173.527 174.700 -0.096 0.000 1.117 97 T CA -0.951 61.196 62.100 0.078 0.000 1.006 97 T CB 1.556 70.478 68.868 0.090 0.000 1.191 97 T HN 0.168 nan 8.240 nan 0.000 0.508 98 F N 0.041 120.020 119.950 0.049 0.000 2.538 98 F HA 0.720 5.241 4.527 -0.010 0.000 0.325 98 F C 1.203 177.065 175.800 0.102 0.000 1.066 98 F CA -0.598 57.444 58.000 0.071 0.000 0.946 98 F CB 1.606 40.631 39.000 0.041 0.000 1.199 98 F HN 1.032 nan 8.300 nan 0.000 0.473 99 G N 0.021 109.006 108.800 0.308 0.000 2.651 99 G HA2 0.374 4.327 3.960 -0.011 0.000 0.260 99 G HA3 0.374 4.327 3.960 -0.011 0.000 0.260 99 G C 0.948 176.041 174.900 0.321 0.000 1.216 99 G CA -0.221 45.020 45.100 0.235 0.000 0.913 99 G HN 0.943 nan 8.290 nan 0.000 0.535 100 G N -1.362 107.557 108.800 0.198 0.000 2.744 100 G HA2 0.475 4.428 3.960 -0.011 0.000 0.211 100 G HA3 0.475 4.428 3.960 -0.011 0.000 0.211 100 G C 0.975 175.927 174.900 0.088 0.000 1.143 100 G CA 0.911 46.121 45.100 0.183 0.000 0.788 100 G HN 1.966 nan 8.290 nan 0.000 0.534 101 G N -1.408 107.342 108.800 -0.083 0.000 2.777 101 G HA2 0.089 4.042 3.960 -0.011 0.000 0.686 101 G HA3 0.089 4.042 3.960 -0.011 0.000 0.686 101 G C -0.500 174.288 174.900 -0.185 0.000 1.177 101 G CA -0.369 44.405 45.100 -0.543 0.000 0.775 101 G HN 0.579 nan 8.290 nan 0.000 0.613 102 T N 2.474 116.980 114.554 -0.080 0.000 2.786 102 T HA 0.499 4.843 4.350 -0.011 0.000 0.283 102 T C 0.407 175.180 174.700 0.120 0.000 0.992 102 T CA -0.573 61.552 62.100 0.042 0.000 0.954 102 T CB 1.593 70.512 68.868 0.086 0.000 0.934 102 T HN 0.707 nan 8.240 nan 0.000 0.440 103 K N 3.334 123.812 120.400 0.131 0.000 2.312 103 K HA 0.348 4.662 4.320 -0.011 0.000 0.287 103 K C -0.457 176.275 176.600 0.220 0.000 1.062 103 K CA -0.712 55.688 56.287 0.187 0.000 0.934 103 K CB 0.382 32.988 32.500 0.177 0.000 1.027 103 K HN 0.366 nan 8.250 nan 0.000 0.478 104 L N 4.262 125.650 121.223 0.275 0.000 2.290 104 L HA 0.232 4.565 4.340 -0.011 0.000 0.284 104 L C -0.495 176.494 176.870 0.198 0.000 1.078 104 L CA 0.437 55.404 54.840 0.211 0.000 0.815 104 L CB 1.020 43.225 42.059 0.243 0.000 1.162 104 L HN 0.697 nan 8.230 nan 0.000 0.435 105 E N 4.610 124.914 120.200 0.173 0.000 2.183 105 E HA 0.360 4.703 4.350 -0.011 0.000 0.271 105 E C -1.209 175.481 176.600 0.151 0.000 0.919 105 E CA -0.964 55.552 56.400 0.193 0.000 0.781 105 E CB 1.287 31.128 29.700 0.235 0.000 1.140 105 E HN 0.465 nan 8.360 nan 0.000 0.402 106 I N 3.908 124.553 120.570 0.125 0.000 2.365 106 I HA 0.187 4.350 4.170 -0.011 0.000 0.291 106 I C 0.377 176.516 176.117 0.037 0.000 1.004 106 I CA -0.492 60.837 61.300 0.047 0.000 1.311 106 I CB 1.005 38.995 38.000 -0.018 0.000 1.401 106 I HN 0.477 nan 8.210 nan 0.000 0.491 107 K N 7.265 127.670 120.400 0.009 0.000 2.258 107 K HA 0.519 4.832 4.320 -0.011 0.000 0.284 107 K C -0.222 176.238 176.600 -0.235 0.000 1.051 107 K CA -0.435 55.836 56.287 -0.027 0.000 0.923 107 K CB 0.866 33.398 32.500 0.052 0.000 1.046 107 K HN 0.768 nan 8.250 nan 0.000 0.474 108 R N 1.968 122.128 120.500 -0.565 0.000 2.869 108 R HA 0.638 4.971 4.340 -0.011 0.000 0.263 108 R C -1.173 174.941 176.300 -0.311 0.000 1.066 108 R CA -1.090 54.746 56.100 -0.441 0.000 0.960 108 R CB 0.709 30.716 30.300 -0.488 0.000 1.221 108 R HN 0.455 nan 8.270 nan 0.000 0.474 109 A N 1.022 123.762 122.820 -0.133 0.000 2.483 109 A HA 0.158 4.471 4.320 -0.011 0.000 0.238 109 A C -0.538 177.119 177.584 0.122 0.000 1.070 109 A CA -0.124 51.918 52.037 0.008 0.000 0.770 109 A CB -0.182 18.828 19.000 0.017 0.000 1.008 109 A HN 0.686 nan 8.150 nan 0.000 0.497 110 D N 0.324 120.859 120.400 0.226 0.000 2.472 110 D HA 0.421 5.054 4.640 -0.011 0.000 0.237 110 D C 0.130 176.594 176.300 0.273 0.000 1.141 110 D CA 1.623 55.822 54.000 0.331 0.000 0.875 110 D CB 0.800 41.741 40.800 0.235 0.000 1.192 110 D HN 0.780 nan 8.370 nan 0.000 0.450 111 A N 0.974 124.005 122.820 0.351 0.000 2.459 111 A HA 0.664 4.978 4.320 -0.011 0.000 0.296 111 A C -0.480 177.249 177.584 0.241 0.000 1.039 111 A CA -0.674 51.512 52.037 0.249 0.000 0.698 111 A CB 1.441 20.562 19.000 0.202 0.000 1.261 111 A HN 0.544 nan 8.150 nan 0.000 0.405 112 A N 3.730 126.644 122.820 0.156 0.000 2.407 112 A HA 0.702 5.015 4.320 -0.011 0.000 0.248 112 A C -2.247 175.360 177.584 0.039 0.000 1.082 112 A CA -1.245 50.835 52.037 0.071 0.000 0.785 112 A CB -0.341 18.705 19.000 0.077 0.000 1.020 112 A HN 0.589 nan 8.150 nan 0.000 0.489 113 P HA 0.154 nan 4.420 nan 0.000 0.275 113 P C -0.439 176.895 177.300 0.057 0.000 1.227 113 P CA 0.106 63.243 63.100 0.062 0.000 0.781 113 P CB 0.544 32.168 31.700 -0.126 0.000 0.906 114 T N 2.582 117.198 114.554 0.103 0.000 2.729 114 T HA 0.260 4.603 4.350 -0.011 0.000 0.296 114 T C 0.241 174.999 174.700 0.095 0.000 0.928 114 T CA -0.158 61.991 62.100 0.081 0.000 1.045 114 T CB 0.126 69.044 68.868 0.083 0.000 0.902 114 T HN 0.102 nan 8.240 nan 0.000 0.500 115 V N 3.880 123.829 119.914 0.057 0.000 2.417 115 V HA 0.534 4.647 4.120 -0.011 0.000 0.291 115 V C -0.011 176.113 176.094 0.049 0.000 1.024 115 V CA -0.677 61.654 62.300 0.052 0.000 0.861 115 V CB 1.848 33.661 31.823 -0.017 0.000 0.985 115 V HN 0.929 nan 8.190 nan 0.000 0.436 116 S N 5.369 121.130 115.700 0.102 0.000 2.532 116 S HA 0.693 5.157 4.470 -0.011 0.000 0.299 116 S C -0.609 173.943 174.600 -0.081 0.000 1.105 116 S CA -0.406 57.803 58.200 0.015 0.000 1.018 116 S CB 1.888 65.203 63.200 0.191 0.000 1.021 116 S HN 0.673 nan 8.310 nan 0.000 0.483 117 I N 2.686 123.062 120.570 -0.322 0.000 2.603 117 I HA 0.683 4.847 4.170 -0.011 0.000 0.300 117 I C -1.884 173.903 176.117 -0.551 0.000 1.017 117 I CA -1.142 60.054 61.300 -0.172 0.000 1.098 117 I CB 1.104 39.150 38.000 0.077 0.000 1.279 117 I HN 0.568 nan 8.210 nan 0.000 0.437 118 F N 6.588 126.562 119.950 0.040 0.000 2.539 118 F HA 0.532 5.057 4.527 -0.004 0.000 0.318 118 F C -2.320 173.346 175.800 -0.223 0.000 1.135 118 F CA -2.065 55.870 58.000 -0.108 0.000 0.915 118 F CB 1.440 40.392 39.000 -0.079 0.000 1.176 118 F HN 0.247 nan 8.300 nan 0.000 0.440 119 P HA 0.216 nan 4.420 nan 0.000 0.274 119 P C -2.587 174.570 177.300 -0.237 0.000 1.256 119 P CA -1.365 61.433 63.100 -0.504 0.000 0.795 119 P CB -0.173 31.049 31.700 -0.796 0.000 1.038 120 P HA 0.004 nan 4.420 nan 0.000 0.266 120 P C -0.038 177.151 177.300 -0.185 0.000 1.195 120 P CA 0.247 63.169 63.100 -0.296 0.000 0.768 120 P CB 0.008 31.409 31.700 -0.499 0.000 0.838 121 S N 0.759 116.378 115.700 -0.135 0.000 2.585 121 S HA 0.070 4.533 4.470 -0.011 0.000 0.273 121 S C 1.600 176.153 174.600 -0.079 0.000 1.339 121 S CA 0.120 58.267 58.200 -0.088 0.000 1.028 121 S CB 0.221 63.378 63.200 -0.071 0.000 0.906 121 S HN 0.529 nan 8.310 nan 0.000 0.528 122 S N 1.203 116.874 115.700 -0.049 0.000 2.387 122 S HA -0.233 4.230 4.470 -0.011 0.000 0.230 122 S C 1.408 175.986 174.600 -0.036 0.000 1.035 122 S CA 1.344 59.525 58.200 -0.032 0.000 1.014 122 S CB -0.910 62.280 63.200 -0.016 0.000 0.836 122 S HN 0.861 nan 8.310 nan 0.000 0.466 123 E N 1.118 121.293 120.200 -0.041 0.000 2.150 123 E HA -0.201 4.143 4.350 -0.011 0.000 0.193 123 E C 2.296 178.868 176.600 -0.046 0.000 0.985 123 E CA 1.133 57.510 56.400 -0.037 0.000 0.814 123 E CB -0.321 29.358 29.700 -0.036 0.000 0.752 123 E HN 0.782 nan 8.360 nan 0.000 0.466 124 Q N 1.119 120.880 119.800 -0.065 0.000 2.049 124 Q HA -0.094 4.240 4.340 -0.011 0.000 0.198 124 Q C 2.368 178.324 176.000 -0.073 0.000 0.971 124 Q CA 0.663 56.419 55.803 -0.077 0.000 0.833 124 Q CB 0.021 28.693 28.738 -0.110 0.000 0.896 124 Q HN 0.248 nan 8.270 nan 0.000 0.434 125 L N 0.187 121.363 121.223 -0.077 0.000 2.079 125 L HA -0.201 4.132 4.340 -0.011 0.000 0.210 125 L C 2.364 179.219 176.870 -0.024 0.000 1.081 125 L CA 1.517 56.325 54.840 -0.054 0.000 0.752 125 L CB -0.490 41.549 42.059 -0.034 0.000 0.896 125 L HN 0.270 nan 8.230 nan 0.000 0.433 126 T N -1.215 113.325 114.554 -0.023 0.000 2.929 126 T HA -0.123 4.220 4.350 -0.011 0.000 0.271 126 T C 1.820 176.511 174.700 -0.015 0.000 1.085 126 T CA 1.437 63.529 62.100 -0.013 0.000 1.125 126 T CB -0.174 68.686 68.868 -0.013 0.000 0.874 126 T HN 0.523 nan 8.240 nan 0.000 0.494 127 S N -0.002 115.684 115.700 -0.024 0.000 2.577 127 S HA 0.426 4.889 4.470 -0.011 0.000 0.219 127 S C 1.667 176.254 174.600 -0.020 0.000 0.962 127 S CA 0.355 58.542 58.200 -0.022 0.000 0.921 127 S CB -0.002 63.182 63.200 -0.028 0.000 0.789 127 S HN 0.626 nan 8.310 nan 0.000 0.497 128 G N -0.151 108.638 108.800 -0.018 0.000 2.141 128 G HA2 -0.064 3.890 3.960 -0.011 0.000 0.242 128 G HA3 -0.064 3.890 3.960 -0.011 0.000 0.242 128 G C 0.296 175.182 174.900 -0.023 0.000 0.982 128 G CA -0.266 44.827 45.100 -0.011 0.000 0.662 128 G HN 1.146 nan 8.290 nan 0.000 0.527 129 G N -1.022 107.750 108.800 -0.047 0.000 2.454 129 G HA2 0.870 4.823 3.960 -0.011 0.000 0.329 129 G HA3 0.870 4.823 3.960 -0.011 0.000 0.329 129 G C -0.341 174.482 174.900 -0.130 0.000 1.177 129 G CA -0.126 44.930 45.100 -0.074 0.000 0.951 129 G HN 1.677 nan 8.290 nan 0.000 0.485 130 A N 0.841 123.555 122.820 -0.178 0.000 2.679 130 A HA 0.665 4.978 4.320 -0.011 0.000 0.288 130 A C -0.252 177.134 177.584 -0.331 0.000 1.160 130 A CA -0.439 51.391 52.037 -0.345 0.000 0.763 130 A CB 0.879 19.599 19.000 -0.466 0.000 1.270 130 A HN 0.652 nan 8.150 nan 0.000 0.417 131 S N 0.889 116.412 115.700 -0.294 0.000 2.442 131 S HA 0.552 5.016 4.470 -0.011 0.000 0.297 131 S C -0.005 174.441 174.600 -0.257 0.000 1.131 131 S CA -0.437 57.610 58.200 -0.254 0.000 1.092 131 S CB 1.366 64.454 63.200 -0.187 0.000 0.998 131 S HN 0.599 nan 8.310 nan 0.000 0.478 132 V N 4.337 124.094 119.914 -0.261 0.000 2.370 132 V HA 0.434 4.547 4.120 -0.011 0.000 0.283 132 V C -0.161 175.933 176.094 -0.000 0.000 1.023 132 V CA -0.639 61.608 62.300 -0.089 0.000 0.857 132 V CB 1.364 33.165 31.823 -0.038 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.967 123.965 119.914 0.139 0.000 2.513 133 V HA 0.443 4.556 4.120 -0.011 0.000 0.299 133 V C -0.160 176.062 176.094 0.214 0.000 1.035 133 V CA -0.485 61.858 62.300 0.071 0.000 0.889 133 V CB 1.811 33.511 31.823 -0.204 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.440 134 c N 6.260 124.948 118.600 0.145 0.000 2.340 134 c HA 0.732 5.295 4.570 -0.011 0.000 0.323 134 c C -0.706 173.340 174.090 -0.075 0.000 1.260 134 c CA -0.695 55.665 56.329 0.052 0.000 1.464 134 c CB -0.378 42.113 42.510 -0.033 0.000 2.156 134 c HN 0.673 nan 8.230 nan 0.000 0.476 135 F N 5.672 125.747 119.950 0.208 0.000 2.421 135 F HA 0.682 5.200 4.527 -0.016 0.000 0.337 135 F C 0.001 175.868 175.800 0.111 0.000 1.105 135 F CA -0.843 57.250 58.000 0.155 0.000 1.049 135 F CB 1.326 40.439 39.000 0.187 0.000 1.139 135 F HN 0.300 nan 8.300 nan 0.000 0.479 136 L N 4.521 125.937 121.223 0.321 0.000 2.401 136 L HA 0.426 4.759 4.340 -0.011 0.000 0.263 136 L C -0.660 176.453 176.870 0.404 0.000 1.004 136 L CA -0.324 54.662 54.840 0.242 0.000 0.881 136 L CB 0.595 42.699 42.059 0.075 0.000 1.219 136 L HN 0.432 nan 8.230 nan 0.000 0.441 137 N N 1.956 120.841 118.700 0.308 0.000 2.361 137 N HA 0.375 5.109 4.740 -0.011 0.000 0.302 137 N C -0.279 175.351 175.510 0.201 0.000 1.074 137 N CA -0.781 52.406 53.050 0.228 0.000 0.850 137 N CB 1.551 40.107 38.487 0.115 0.000 1.228 137 N HN 0.449 nan 8.380 nan 0.000 0.491 138 N N -0.174 118.563 118.700 0.061 0.000 2.727 138 N HA -0.208 4.525 4.740 -0.011 0.000 0.251 138 N C -1.212 174.354 175.510 0.093 0.000 1.040 138 N CA 0.572 53.626 53.050 0.008 0.000 0.712 138 N CB -1.573 36.931 38.487 0.029 0.000 0.912 138 N HN 0.464 nan 8.380 nan 0.000 0.545 139 F N -1.837 118.173 119.950 0.101 0.000 2.497 139 F HA 0.841 5.361 4.527 -0.012 0.000 0.331 139 F C -0.145 175.839 175.800 0.307 0.000 1.060 139 F CA -1.374 56.665 58.000 0.066 0.000 0.989 139 F CB 1.139 40.011 39.000 -0.213 0.000 1.245 139 F HN 0.019 nan 8.300 nan 0.000 0.486 140 Y N 1.913 122.471 120.300 0.430 0.000 2.480 140 Y HA 0.448 4.990 4.550 -0.012 0.000 0.329 140 Y C -2.924 173.284 175.900 0.514 0.000 1.127 140 Y CA -2.210 56.156 58.100 0.445 0.000 1.037 140 Y CB 2.299 40.909 38.460 0.249 0.000 1.320 140 Y HN 0.509 nan 8.280 nan 0.000 0.446 141 P HA 0.082 nan 4.420 nan 0.000 0.286 141 P C 0.027 177.292 177.300 -0.058 0.000 1.293 141 P CA -0.141 62.479 63.100 -0.800 0.000 0.770 141 P CB 1.164 32.470 31.700 -0.657 0.000 1.206 142 K N -0.320 119.856 120.400 -0.374 0.000 2.296 142 K HA -0.044 4.269 4.320 -0.011 0.000 0.200 142 K C -0.428 176.182 176.600 0.016 0.000 1.048 142 K CA 0.714 56.779 56.287 -0.369 0.000 0.966 142 K CB -0.753 31.071 32.500 -1.127 0.000 0.754 142 K HN 0.426 nan 8.250 nan 0.000 0.466 143 D N 0.941 121.291 120.400 -0.082 0.000 2.434 143 D HA 0.111 4.745 4.640 -0.011 0.000 0.252 143 D C -0.234 176.083 176.300 0.028 0.000 1.185 143 D CA 0.495 54.453 54.000 -0.069 0.000 0.886 143 D CB 0.691 41.406 40.800 -0.141 0.000 1.148 143 D HN 0.129 nan 8.370 nan 0.000 0.483 144 I N 1.645 122.235 120.570 0.033 0.000 2.841 144 I HA 0.302 4.465 4.170 -0.011 0.000 0.298 144 I C -1.811 174.327 176.117 0.035 0.000 1.304 144 I CA -0.850 60.452 61.300 0.004 0.000 1.019 144 I CB 1.746 39.627 38.000 -0.198 0.000 1.282 144 I HN 0.205 nan 8.210 nan 0.000 0.432 145 N N 5.818 124.518 118.700 -0.000 0.000 2.296 145 N HA 0.540 5.274 4.740 -0.011 0.000 0.294 145 N C -1.361 174.138 175.510 -0.018 0.000 1.033 145 N CA -0.454 52.610 53.050 0.023 0.000 0.839 145 N CB 2.679 41.169 38.487 0.007 0.000 1.395 145 N HN 0.196 nan 8.380 nan 0.000 0.479 146 V N 1.317 121.228 119.914 -0.004 0.000 2.513 146 V HA 0.440 4.553 4.120 -0.011 0.000 0.299 146 V C 0.100 176.150 176.094 -0.073 0.000 1.035 146 V CA -0.691 61.554 62.300 -0.091 0.000 0.889 146 V CB 1.994 33.743 31.823 -0.125 0.000 0.988 146 V HN 0.573 nan 8.190 nan 0.000 0.440 147 K N 3.537 123.848 120.400 -0.149 0.000 2.324 147 K HA 0.451 4.764 4.320 -0.011 0.000 0.253 147 K C -1.828 174.665 176.600 -0.178 0.000 0.932 147 K CA -0.595 55.646 56.287 -0.077 0.000 0.799 147 K CB 1.627 34.101 32.500 -0.043 0.000 1.154 147 K HN 0.610 nan 8.250 nan 0.000 0.425 148 W N 3.257 124.550 121.300 -0.012 0.000 2.469 148 W HA 0.410 5.063 4.660 -0.012 0.000 0.320 148 W C -0.168 176.327 176.519 -0.040 0.000 1.086 148 W CA -0.529 56.808 57.345 -0.014 0.000 1.211 148 W CB 1.482 30.945 29.460 0.006 0.000 1.298 148 W HN 0.253 nan 8.180 nan 0.000 0.525 149 K N 3.968 124.482 120.400 0.190 0.000 2.427 149 K HA 0.583 4.897 4.320 -0.011 0.000 0.252 149 K C -1.112 175.462 176.600 -0.044 0.000 0.931 149 K CA -0.916 55.396 56.287 0.042 0.000 0.793 149 K CB 2.333 34.817 32.500 -0.027 0.000 1.211 149 K HN 0.359 nan 8.250 nan 0.000 0.426 150 I N 2.533 123.002 120.570 -0.168 0.000 2.389 150 I HA 0.099 4.262 4.170 -0.011 0.000 0.288 150 I C -0.453 175.456 176.117 -0.346 0.000 0.999 150 I CA -0.425 60.622 61.300 -0.421 0.000 1.129 150 I CB 1.569 39.268 38.000 -0.502 0.000 1.288 150 I HN 0.664 nan 8.210 nan 0.000 0.444 151 D N 5.188 125.382 120.400 -0.343 0.000 2.811 151 D HA -0.208 4.425 4.640 -0.011 0.000 0.231 151 D C 1.162 177.391 176.300 -0.119 0.000 1.157 151 D CA 1.791 55.689 54.000 -0.171 0.000 0.716 151 D CB -0.925 39.846 40.800 -0.048 0.000 1.077 151 D HN 1.144 nan 8.370 nan 0.000 0.428 152 G N -1.733 106.991 108.800 -0.127 0.000 2.179 152 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.260 152 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.260 152 G C 0.289 175.147 174.900 -0.069 0.000 0.977 152 G CA 0.476 45.526 45.100 -0.083 0.000 0.641 152 G HN 0.624 nan 8.290 nan 0.000 0.533 153 S N 0.234 115.884 115.700 -0.084 0.000 2.449 153 S HA 0.520 4.984 4.470 -0.011 0.000 0.310 153 S C -0.020 174.554 174.600 -0.044 0.000 1.096 153 S CA -0.549 57.617 58.200 -0.058 0.000 1.095 153 S CB 2.174 65.338 63.200 -0.060 0.000 1.007 153 S HN 0.501 nan 8.310 nan 0.000 0.474 154 E N 1.751 121.941 120.200 -0.016 0.000 2.529 154 E HA -0.025 4.319 4.350 -0.011 0.000 0.259 154 E C -0.081 176.530 176.600 0.018 0.000 0.966 154 E CA 0.063 56.472 56.400 0.014 0.000 0.937 154 E CB 0.429 30.139 29.700 0.017 0.000 0.923 154 E HN 0.331 nan 8.360 nan 0.000 0.468 155 R N 3.131 123.665 120.500 0.057 0.000 2.387 155 R HA 0.129 4.463 4.340 -0.011 0.000 0.314 155 R C 0.153 176.497 176.300 0.073 0.000 0.958 155 R CA -0.096 56.028 56.100 0.040 0.000 0.846 155 R CB 0.994 31.305 30.300 0.018 0.000 1.147 155 R HN 0.606 nan 8.270 nan 0.000 0.447 156 Q N 1.694 121.520 119.800 0.044 0.000 2.402 156 Q HA 0.177 4.511 4.340 -0.011 0.000 0.231 156 Q C -0.208 175.810 176.000 0.030 0.000 0.888 156 Q CA -0.049 55.787 55.803 0.056 0.000 0.938 156 Q CB 0.313 29.080 28.738 0.048 0.000 1.086 156 Q HN 0.431 nan 8.270 nan 0.000 0.543 157 N N 0.735 119.438 118.700 0.006 0.000 2.513 157 N HA 0.221 4.954 4.740 -0.011 0.000 0.268 157 N C 0.575 176.057 175.510 -0.046 0.000 1.180 157 N CA 1.337 54.380 53.050 -0.011 0.000 0.948 157 N CB 0.915 39.396 38.487 -0.010 0.000 1.083 157 N HN 0.384 nan 8.380 nan 0.000 0.455 158 G N 0.331 109.101 108.800 -0.049 0.000 2.143 158 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.248 158 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.248 158 G C -0.311 174.512 174.900 -0.128 0.000 0.991 158 G CA 0.261 45.311 45.100 -0.084 0.000 0.689 158 G HN 0.462 nan 8.290 nan 0.000 0.522 159 V N 1.054 120.915 119.914 -0.088 0.000 2.481 159 V HA 0.693 4.806 4.120 -0.011 0.000 0.286 159 V C 0.641 176.719 176.094 -0.028 0.000 1.042 159 V CA -0.501 61.749 62.300 -0.083 0.000 0.928 159 V CB 1.798 33.636 31.823 0.025 0.000 0.986 159 V HN 0.289 nan 8.190 nan 0.000 0.462 160 L N 5.012 126.211 121.223 -0.040 0.000 2.404 160 L HA 0.569 4.902 4.340 -0.011 0.000 0.272 160 L C -0.704 176.124 176.870 -0.070 0.000 0.980 160 L CA -0.481 54.339 54.840 -0.033 0.000 0.836 160 L CB 1.889 43.922 42.059 -0.043 0.000 1.238 160 L HN 0.599 nan 8.230 nan 0.000 0.408 161 N N 1.492 120.115 118.700 -0.129 0.000 2.370 161 N HA 0.544 5.277 4.740 -0.011 0.000 0.303 161 N C -1.027 174.157 175.510 -0.543 0.000 1.103 161 N CA -0.373 52.423 53.050 -0.423 0.000 0.848 161 N CB 2.450 40.554 38.487 -0.637 0.000 1.235 161 N HN 0.404 nan 8.380 nan 0.000 0.496 162 S N 0.727 116.034 115.700 -0.654 0.000 2.540 162 S HA 0.657 5.120 4.470 -0.011 0.000 0.275 162 S C -1.820 172.585 174.600 -0.325 0.000 1.123 162 S CA -0.716 57.307 58.200 -0.295 0.000 0.907 162 S CB 0.798 63.971 63.200 -0.045 0.000 1.081 162 S HN 0.412 nan 8.310 nan 0.000 0.476 163 W N 2.840 124.224 121.300 0.140 0.000 2.819 163 W HA 0.365 5.019 4.660 -0.009 0.000 0.337 163 W C 0.290 176.896 176.519 0.144 0.000 1.077 163 W CA -0.781 56.662 57.345 0.164 0.000 1.226 163 W CB 1.670 31.223 29.460 0.155 0.000 1.419 163 W HN 0.778 nan 8.180 nan 0.000 0.502 164 T N -1.353 113.410 114.554 0.348 0.000 2.847 164 T HA 0.248 4.591 4.350 -0.011 0.000 0.279 164 T C 0.100 174.965 174.700 0.275 0.000 0.984 164 T CA -0.592 61.648 62.100 0.233 0.000 0.988 164 T CB 1.660 70.605 68.868 0.129 0.000 1.040 164 T HN 0.199 nan 8.240 nan 0.000 0.528 165 D N 0.391 120.901 120.400 0.184 0.000 2.398 165 D HA 0.109 4.742 4.640 -0.011 0.000 0.247 165 D C 0.281 176.614 176.300 0.055 0.000 1.227 165 D CA -0.306 53.802 54.000 0.180 0.000 0.980 165 D CB 0.572 41.444 40.800 0.120 0.000 1.106 165 D HN 0.655 nan 8.370 nan 0.000 0.493 166 Q N 0.742 120.517 119.800 -0.043 0.000 2.311 166 Q HA -0.011 4.322 4.340 -0.011 0.000 0.272 166 Q C -0.715 175.143 176.000 -0.238 0.000 1.012 166 Q CA -0.136 55.390 55.803 -0.462 0.000 0.891 166 Q CB 0.575 29.073 28.738 -0.401 0.000 1.201 166 Q HN 0.257 nan 8.270 nan 0.000 0.391 167 D N 1.374 121.613 120.400 -0.268 0.000 2.458 167 D HA -0.057 4.576 4.640 -0.011 0.000 0.243 167 D C 0.952 177.190 176.300 -0.104 0.000 1.146 167 D CA 0.486 54.400 54.000 -0.144 0.000 0.877 167 D CB 1.001 41.717 40.800 -0.139 0.000 1.176 167 D HN 0.647 nan 8.370 nan 0.000 0.461 168 T N 0.506 115.026 114.554 -0.057 0.000 3.072 168 T HA -0.047 4.296 4.350 -0.011 0.000 0.266 168 T C 1.261 175.941 174.700 -0.033 0.000 1.127 168 T CA 0.865 62.946 62.100 -0.031 0.000 1.107 168 T CB 0.059 68.922 68.868 -0.007 0.000 0.910 168 T HN 0.349 nan 8.240 nan 0.000 0.513 169 K N 1.122 121.495 120.400 -0.045 0.000 2.225 169 K HA 0.105 4.419 4.320 -0.011 0.000 0.204 169 K C 1.577 178.144 176.600 -0.055 0.000 1.047 169 K CA 0.945 57.207 56.287 -0.041 0.000 0.970 169 K CB 0.248 32.727 32.500 -0.034 0.000 0.939 169 K HN 0.410 nan 8.250 nan 0.000 0.472 170 D N -0.835 119.522 120.400 -0.071 0.000 2.433 170 D HA 0.071 4.704 4.640 -0.011 0.000 0.211 170 D C -0.233 175.997 176.300 -0.117 0.000 1.114 170 D CA -0.008 53.944 54.000 -0.079 0.000 0.837 170 D CB 0.562 41.325 40.800 -0.062 0.000 0.984 170 D HN -0.072 nan 8.370 nan 0.000 0.505 171 S N -0.773 114.840 115.700 -0.144 0.000 3.445 171 S HA -0.196 4.267 4.470 -0.011 0.000 0.319 171 S C 0.655 175.108 174.600 -0.244 0.000 1.209 171 S CA 1.113 59.193 58.200 -0.200 0.000 0.934 171 S CB -2.705 60.377 63.200 -0.196 0.000 0.999 171 S HN 0.856 nan 8.310 nan 0.000 0.582 172 T N -1.513 112.908 114.554 -0.222 0.000 2.884 172 T HA 0.731 5.075 4.350 -0.011 0.000 0.277 172 T C -0.227 174.179 174.700 -0.490 0.000 0.976 172 T CA -0.605 61.377 62.100 -0.195 0.000 0.956 172 T CB 0.849 69.665 68.868 -0.087 0.000 1.113 172 T HN 0.175 nan 8.240 nan 0.000 0.554 173 Y N -0.788 119.313 120.300 -0.331 0.000 2.549 173 Y HA 0.660 5.203 4.550 -0.012 0.000 0.339 173 Y C 0.503 175.922 175.900 -0.802 0.000 1.053 173 Y CA -0.807 56.975 58.100 -0.530 0.000 1.105 173 Y CB 2.574 40.658 38.460 -0.626 0.000 1.258 173 Y HN 0.768 nan 8.280 nan 0.000 0.478 174 S N 2.470 118.064 115.700 -0.177 0.000 2.599 174 S HA 0.723 5.187 4.470 -0.011 0.000 0.287 174 S C -1.306 173.485 174.600 0.317 0.000 1.105 174 S CA -0.920 57.306 58.200 0.043 0.000 0.899 174 S CB 2.074 65.309 63.200 0.059 0.000 1.100 174 S HN 0.661 nan 8.310 nan 0.000 0.482 175 M N 1.707 121.563 119.600 0.426 0.000 2.531 175 M HA 0.618 5.091 4.480 -0.011 0.000 0.286 175 M C -1.618 174.779 176.300 0.162 0.000 1.232 175 M CA -0.344 55.081 55.300 0.209 0.000 0.877 175 M CB 2.149 34.865 32.600 0.193 0.000 1.726 175 M HN 0.642 nan 8.290 nan 0.000 0.463 176 S N 1.685 117.394 115.700 0.015 0.000 2.500 176 S HA 0.723 5.186 4.470 -0.011 0.000 0.301 176 S C -1.523 173.018 174.600 -0.097 0.000 1.092 176 S CA -0.426 57.813 58.200 0.065 0.000 1.030 176 S CB 1.810 65.119 63.200 0.181 0.000 1.031 176 S HN 0.717 nan 8.310 nan 0.000 0.483 177 S N 2.907 118.591 115.700 -0.026 0.000 2.594 177 S HA 0.679 5.142 4.470 -0.011 0.000 0.296 177 S C -1.204 173.515 174.600 0.199 0.000 1.124 177 S CA -0.396 57.858 58.200 0.090 0.000 1.011 177 S CB 1.259 64.589 63.200 0.217 0.000 1.016 177 S HN 0.744 nan 8.310 nan 0.000 0.485 178 T N 4.963 119.550 114.554 0.055 0.000 2.809 178 T HA 0.425 4.768 4.350 -0.011 0.000 0.284 178 T C -0.871 173.656 174.700 -0.288 0.000 0.992 178 T CA -0.426 61.622 62.100 -0.087 0.000 0.957 178 T CB 1.089 69.886 68.868 -0.118 0.000 0.942 178 T HN 0.542 nan 8.240 nan 0.000 0.439 179 L N 4.064 124.889 121.223 -0.664 0.000 2.260 179 L HA 0.531 4.864 4.340 -0.011 0.000 0.289 179 L C -0.204 176.400 176.870 -0.443 0.000 1.057 179 L CA 0.312 54.672 54.840 -0.799 0.000 0.811 179 L CB 0.656 41.826 42.059 -1.482 0.000 1.184 179 L HN 0.550 nan 8.230 nan 0.000 0.429 180 T N 6.903 121.288 114.554 -0.281 0.000 2.756 180 T HA 0.567 4.910 4.350 -0.011 0.000 0.290 180 T C -0.071 174.547 174.700 -0.136 0.000 0.985 180 T CA -0.279 61.706 62.100 -0.192 0.000 0.955 180 T CB 0.377 69.162 68.868 -0.139 0.000 0.930 180 T HN 0.453 nan 8.240 nan 0.000 0.451 181 L N 2.325 123.480 121.223 -0.114 0.000 2.304 181 L HA 0.667 5.000 4.340 -0.011 0.000 0.268 181 L C 1.131 177.986 176.870 -0.026 0.000 1.010 181 L CA -1.302 53.517 54.840 -0.036 0.000 0.813 181 L CB 1.400 43.487 42.059 0.046 0.000 1.315 181 L HN 0.562 nan 8.230 nan 0.000 0.445 182 T N -3.282 111.285 114.554 0.021 0.000 2.874 182 T HA 0.153 4.496 4.350 -0.011 0.000 0.281 182 T C 0.776 175.515 174.700 0.065 0.000 0.994 182 T CA -0.653 61.461 62.100 0.023 0.000 1.015 182 T CB 1.576 70.462 68.868 0.031 0.000 1.028 182 T HN 0.716 nan 8.240 nan 0.000 0.523 183 K N 0.251 120.681 120.400 0.051 0.000 2.057 183 K HA -0.206 4.107 4.320 -0.011 0.000 0.207 183 K C 1.738 178.428 176.600 0.149 0.000 1.049 183 K CA 1.723 58.073 56.287 0.105 0.000 0.931 183 K CB -0.407 32.127 32.500 0.058 0.000 0.714 183 K HN 0.725 nan 8.250 nan 0.000 0.440 184 D N 1.001 121.458 120.400 0.096 0.000 2.106 184 D HA -0.243 4.390 4.640 -0.011 0.000 0.191 184 D C 1.831 178.197 176.300 0.110 0.000 0.997 184 D CA 1.879 55.928 54.000 0.082 0.000 0.834 184 D CB -0.069 40.764 40.800 0.055 0.000 0.956 184 D HN 0.429 nan 8.370 nan 0.000 0.448 185 E N -1.367 118.916 120.200 0.139 0.000 2.072 185 E HA -0.190 4.154 4.350 -0.011 0.000 0.190 185 E C 2.232 179.014 176.600 0.302 0.000 0.982 185 E CA 0.783 57.300 56.400 0.196 0.000 0.803 185 E CB -0.684 29.122 29.700 0.176 0.000 0.755 185 E HN 0.428 nan 8.360 nan 0.000 0.453 186 Y N 1.647 122.041 120.300 0.156 0.000 2.165 186 Y HA -0.168 4.377 4.550 -0.008 0.000 0.286 186 Y C 1.446 177.475 175.900 0.216 0.000 1.155 186 Y CA 2.209 60.424 58.100 0.191 0.000 1.164 186 Y CB -0.006 38.468 38.460 0.024 0.000 0.978 186 Y HN 0.130 nan 8.280 nan 0.000 0.513 187 E N -0.334 119.936 120.200 0.117 0.000 2.511 187 E HA -0.061 4.282 4.350 -0.011 0.000 0.196 187 E C 1.757 178.333 176.600 -0.040 0.000 1.066 187 E CA 0.123 56.520 56.400 -0.006 0.000 0.871 187 E CB 0.002 29.743 29.700 0.068 0.000 0.863 187 E HN 0.533 nan 8.360 nan 0.000 0.520 188 R N -0.092 120.385 120.500 -0.038 0.000 2.280 188 R HA 0.110 4.443 4.340 -0.011 0.000 0.195 188 R C 0.666 176.725 176.300 -0.403 0.000 0.935 188 R CA 0.365 56.343 56.100 -0.204 0.000 1.033 188 R CB 0.402 30.557 30.300 -0.241 0.000 0.964 188 R HN 0.166 nan 8.270 nan 0.000 0.489 189 H N -1.714 117.322 119.070 -0.057 0.000 2.812 189 H HA 0.237 4.786 4.556 -0.012 0.000 0.355 189 H C -0.038 175.213 175.328 -0.127 0.000 1.207 189 H CA -0.642 55.335 56.048 -0.118 0.000 1.217 189 H CB 2.083 31.728 29.762 -0.196 0.000 1.874 189 H HN -0.099 nan 8.280 nan 0.000 0.581 190 N N -0.565 118.100 118.700 -0.058 0.000 2.672 190 N HA -0.045 4.688 4.740 -0.011 0.000 0.229 190 N C -0.247 175.194 175.510 -0.115 0.000 1.043 190 N CA 0.068 53.089 53.050 -0.048 0.000 0.932 190 N CB 0.671 39.132 38.487 -0.044 0.000 1.500 190 N HN 0.474 nan 8.380 nan 0.000 0.445 191 S N -0.371 115.155 115.700 -0.291 0.000 2.508 191 S HA 0.421 4.885 4.470 -0.011 0.000 0.284 191 S C -1.247 172.949 174.600 -0.674 0.000 1.192 191 S CA -0.580 57.423 58.200 -0.327 0.000 1.070 191 S CB 0.734 63.812 63.200 -0.204 0.000 1.004 191 S HN 0.158 nan 8.310 nan 0.000 0.493 192 Y N 0.902 120.930 120.300 -0.453 0.000 2.350 192 Y HA 0.542 5.087 4.550 -0.009 0.000 0.338 192 Y C 0.321 176.094 175.900 -0.213 0.000 0.961 192 Y CA -0.592 57.298 58.100 -0.350 0.000 1.100 192 Y CB 2.552 40.675 38.460 -0.562 0.000 1.179 192 Y HN 0.719 nan 8.280 nan 0.000 0.454 193 T N 2.470 117.079 114.554 0.092 0.000 2.881 193 T HA 0.286 4.630 4.350 -0.011 0.000 0.290 193 T C -1.343 173.234 174.700 -0.205 0.000 1.000 193 T CA -0.574 61.505 62.100 -0.034 0.000 0.978 193 T CB 1.155 69.976 68.868 -0.078 0.000 0.997 193 T HN 0.736 nan 8.240 nan 0.000 0.443 194 c N 4.129 122.466 118.600 -0.439 0.000 2.281 194 c HA 0.590 5.153 4.570 -0.011 0.000 0.325 194 c C -0.256 173.560 174.090 -0.456 0.000 1.282 194 c CA -0.377 55.450 56.329 -0.836 0.000 1.640 194 c CB -0.880 41.113 42.510 -0.861 0.000 2.288 194 c HN 0.902 nan 8.230 nan 0.000 0.507 195 E N 4.091 124.053 120.200 -0.397 0.000 2.191 195 E HA 0.576 4.919 4.350 -0.011 0.000 0.263 195 E C -0.747 175.733 176.600 -0.200 0.000 0.881 195 E CA -0.272 55.990 56.400 -0.230 0.000 0.757 195 E CB 1.916 31.521 29.700 -0.158 0.000 1.147 195 E HN 0.821 nan 8.360 nan 0.000 0.414 196 A N 2.742 125.466 122.820 -0.159 0.000 2.288 196 A HA 0.484 4.797 4.320 -0.011 0.000 0.320 196 A C -0.217 177.315 177.584 -0.086 0.000 1.217 196 A CA -0.565 51.388 52.037 -0.141 0.000 0.840 196 A CB 0.924 19.821 19.000 -0.172 0.000 1.179 196 A HN 0.470 nan 8.150 nan 0.000 0.504 197 T N 3.591 118.106 114.554 -0.065 0.000 2.743 197 T HA 0.500 4.844 4.350 -0.011 0.000 0.292 197 T C -0.446 174.261 174.700 0.011 0.000 0.972 197 T CA 0.088 62.170 62.100 -0.030 0.000 0.967 197 T CB -0.012 68.835 68.868 -0.034 0.000 0.926 197 T HN 0.715 nan 8.240 nan 0.000 0.459 198 H N 2.010 121.022 119.070 -0.097 0.000 3.016 198 H HA 0.247 4.797 4.556 -0.011 0.000 0.362 198 H C 0.455 175.753 175.328 -0.051 0.000 1.233 198 H CA -0.776 55.214 56.048 -0.096 0.000 1.124 198 H CB 1.838 31.522 29.762 -0.131 0.000 1.850 198 H HN 0.611 nan 8.280 nan 0.000 0.549 199 K N 0.109 120.175 120.400 -0.556 0.000 2.555 199 K HA -0.031 4.282 4.320 -0.011 0.000 0.193 199 K C 0.745 177.287 176.600 -0.097 0.000 1.032 199 K CA 1.564 57.685 56.287 -0.277 0.000 1.004 199 K CB -0.035 32.279 32.500 -0.309 0.000 0.804 199 K HN 0.417 nan 8.250 nan 0.000 0.496 200 T N -2.652 111.930 114.554 0.047 0.000 3.107 200 T HA 0.110 4.453 4.350 -0.011 0.000 0.249 200 T C 0.279 175.032 174.700 0.088 0.000 1.096 200 T CA -0.510 61.670 62.100 0.133 0.000 1.012 200 T CB 0.309 69.341 68.868 0.274 0.000 0.977 200 T HN 0.103 nan 8.240 nan 0.000 0.527 201 S N -0.606 115.128 115.700 0.056 0.000 2.562 201 S HA 0.409 4.872 4.470 -0.011 0.000 0.274 201 S C 0.801 175.406 174.600 0.009 0.000 1.160 201 S CA -0.552 57.667 58.200 0.032 0.000 0.933 201 S CB 1.549 64.771 63.200 0.037 0.000 1.100 201 S HN 0.186 nan 8.310 nan 0.000 0.468 202 T N 2.368 116.924 114.554 0.002 0.000 2.737 202 T HA 0.032 4.375 4.350 -0.011 0.000 0.265 202 T C 0.775 175.469 174.700 -0.011 0.000 1.038 202 T CA 1.079 63.175 62.100 -0.007 0.000 1.144 202 T CB -0.106 68.759 68.868 -0.006 0.000 0.866 202 T HN 0.519 nan 8.240 nan 0.000 0.434 203 S N 2.298 117.992 115.700 -0.009 0.000 2.585 203 S HA 0.410 4.874 4.470 -0.011 0.000 0.277 203 S C -2.315 172.274 174.600 -0.018 0.000 1.241 203 S CA -1.298 56.893 58.200 -0.015 0.000 1.041 203 S CB 1.226 64.417 63.200 -0.015 0.000 0.987 203 S HN 0.243 nan 8.310 nan 0.000 0.512 204 P HA 0.215 nan 4.420 nan 0.000 0.272 204 P C -0.728 176.546 177.300 -0.043 0.000 1.230 204 P CA -0.334 62.743 63.100 -0.039 0.000 0.788 204 P CB 0.347 32.013 31.700 -0.056 0.000 0.949 205 I N 1.028 121.567 120.570 -0.051 0.000 2.396 205 I HA 0.161 4.325 4.170 -0.011 0.000 0.289 205 I C 0.231 176.300 176.117 -0.080 0.000 1.056 205 I CA -0.521 60.747 61.300 -0.053 0.000 1.365 205 I CB 0.669 38.638 38.000 -0.052 0.000 1.407 205 I HN -0.027 nan 8.210 nan 0.000 0.509 206 V N 7.199 127.071 119.914 -0.069 0.000 2.495 206 V HA 0.456 4.569 4.120 -0.011 0.000 0.298 206 V C 0.004 176.055 176.094 -0.072 0.000 1.031 206 V CA -0.745 61.503 62.300 -0.086 0.000 0.871 206 V CB 1.816 33.597 31.823 -0.070 0.000 0.988 206 V HN 0.563 nan 8.190 nan 0.000 0.432 207 K N 2.964 123.308 120.400 -0.093 0.000 2.316 207 K HA 0.842 5.155 4.320 -0.011 0.000 0.251 207 K C -0.465 176.117 176.600 -0.029 0.000 0.934 207 K CA -0.379 55.876 56.287 -0.054 0.000 0.802 207 K CB 2.229 34.695 32.500 -0.057 0.000 1.171 207 K HN 0.932 nan 8.250 nan 0.000 0.426 208 S N 0.841 116.562 115.700 0.036 0.000 2.615 208 S HA 0.832 5.296 4.470 -0.011 0.000 0.269 208 S C -1.125 173.588 174.600 0.189 0.000 1.161 208 S CA -0.928 57.308 58.200 0.060 0.000 0.817 208 S CB 1.182 64.367 63.200 -0.025 0.000 1.131 208 S HN 0.487 nan 8.310 nan 0.000 0.467 209 F N -0.858 119.158 119.950 0.109 0.000 2.686 209 F HA 0.792 5.313 4.527 -0.009 0.000 0.311 209 F C -1.516 174.373 175.800 0.149 0.000 1.128 209 F CA -0.995 57.069 58.000 0.107 0.000 0.946 209 F CB 1.047 40.109 39.000 0.104 0.000 1.336 209 F HN 0.533 nan 8.300 nan 0.000 0.457 210 N N 1.519 120.381 118.700 0.270 0.000 2.372 210 N HA 0.332 5.065 4.740 -0.011 0.000 0.285 210 N C 0.392 176.087 175.510 0.309 0.000 1.008 210 N CA -0.703 52.447 53.050 0.167 0.000 0.880 210 N CB 2.515 41.055 38.487 0.088 0.000 1.239 210 N HN 0.850 nan 8.380 nan 0.000 0.484 211 R N 1.830 122.492 120.500 0.270 0.000 2.096 211 R HA -0.120 4.213 4.340 -0.011 0.000 0.235 211 R C 0.449 176.839 176.300 0.151 0.000 1.127 211 R CA 1.252 57.504 56.100 0.253 0.000 0.968 211 R CB 0.056 30.403 30.300 0.078 0.000 0.861 211 R HN 0.764 nan 8.270 nan 0.000 0.440 212 N N 0.000 118.759 118.700 0.098 0.000 1.763 212 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 212 N CA 0.000 53.090 53.050 0.066 0.000 0.885 212 N CB 0.000 38.509 38.487 0.037 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667