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 1uwx_1_K DATA FIRST_RESID 3 DATA SEQUENCE GIVMTQTPAS QSASLGESVT ITcLASQTIG TWLAWYQQKP GKSPQLLIYA DATA SEQUENCE ATSLADGVPS RFSGSGSGTK FSFKISSLQA EDFVSYYcQQ LSPYTXXFGG DATA SEQUENCE GTKEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GKERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.891 174.900 -0.016 0.000 0.946 3 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 4 I N 3.129 123.690 120.570 -0.015 0.000 2.410 4 I HA 0.624 4.794 4.170 0.000 0.000 0.286 4 I C -0.490 175.633 176.117 0.009 0.000 1.009 4 I CA -0.739 60.562 61.300 0.001 0.000 1.111 4 I CB 1.254 39.256 38.000 0.004 0.000 1.262 4 I HN 0.040 nan 8.210 nan 0.000 0.443 5 V N 7.812 127.738 119.914 0.021 0.000 2.607 5 V HA 0.465 4.585 4.120 0.000 0.000 0.289 5 V C 0.292 176.407 176.094 0.035 0.000 1.053 5 V CA -0.625 61.692 62.300 0.028 0.000 0.996 5 V CB 1.348 33.190 31.823 0.031 0.000 0.995 5 V HN 0.619 nan 8.190 nan 0.000 0.476 6 M N 3.717 123.339 119.600 0.037 0.000 2.018 6 M HA 0.356 4.836 4.480 0.000 0.000 0.311 6 M C -0.362 175.972 176.300 0.057 0.000 0.928 6 M CA -0.222 55.100 55.300 0.036 0.000 0.911 6 M CB 1.312 33.911 32.600 -0.001 0.000 1.447 6 M HN 0.777 nan 8.290 nan 0.000 0.407 7 T N 1.782 116.378 114.554 0.069 0.000 2.767 7 T HA 0.479 4.829 4.350 0.000 0.000 0.288 7 T C -0.084 174.674 174.700 0.097 0.000 0.963 7 T CA -0.591 61.556 62.100 0.078 0.000 1.019 7 T CB 1.745 70.656 68.868 0.072 0.000 0.923 7 T HN 0.548 nan 8.240 nan 0.000 0.468 8 Q N 2.632 122.493 119.800 0.102 0.000 2.381 8 Q HA 0.421 4.761 4.340 0.000 0.000 0.263 8 Q C -0.836 175.234 176.000 0.118 0.000 1.030 8 Q CA -0.585 55.296 55.803 0.130 0.000 0.772 8 Q CB 0.775 29.590 28.738 0.129 0.000 1.232 8 Q HN 0.849 nan 8.270 nan 0.000 0.476 9 T N 1.906 116.534 114.554 0.125 0.000 2.888 9 T HA 0.691 5.041 4.350 0.000 0.000 0.284 9 T C -2.520 172.241 174.700 0.102 0.000 1.017 9 T CA -1.851 60.308 62.100 0.098 0.000 1.022 9 T CB 1.603 70.519 68.868 0.080 0.000 1.013 9 T HN 0.333 nan 8.240 nan 0.000 0.465 10 P HA 0.517 nan 4.420 nan 0.000 0.297 10 P C 0.637 177.975 177.300 0.064 0.000 1.307 10 P CA -0.789 62.350 63.100 0.064 0.000 0.773 10 P CB 0.413 32.145 31.700 0.053 0.000 1.265 11 A N -0.858 121.991 122.820 0.049 0.000 1.968 11 A HA 0.083 4.403 4.320 0.000 0.000 0.217 11 A C 1.161 178.770 177.584 0.041 0.000 1.169 11 A CA 1.519 53.579 52.037 0.039 0.000 0.638 11 A CB -0.717 18.299 19.000 0.026 0.000 0.812 11 A HN 0.473 nan 8.150 nan 0.000 0.446 12 S N -0.626 115.102 115.700 0.047 0.000 2.547 12 S HA 0.538 5.008 4.470 0.000 0.000 0.281 12 S C -1.469 173.176 174.600 0.075 0.000 1.118 12 S CA -0.612 57.625 58.200 0.061 0.000 0.947 12 S CB 1.173 64.396 63.200 0.038 0.000 1.053 12 S HN 0.304 nan 8.310 nan 0.000 0.482 13 Q N 2.368 122.230 119.800 0.104 0.000 2.304 13 Q HA 0.448 4.788 4.340 0.000 0.000 0.270 13 Q C -1.216 174.879 176.000 0.159 0.000 1.035 13 Q CA -0.403 55.463 55.803 0.105 0.000 0.781 13 Q CB 2.321 31.104 28.738 0.075 0.000 1.261 13 Q HN 0.715 nan 8.270 nan 0.000 0.444 14 S N 0.993 116.789 115.700 0.161 0.000 2.525 14 S HA 0.888 5.358 4.470 0.000 0.000 0.278 14 S C -0.511 174.214 174.600 0.209 0.000 1.234 14 S CA -0.340 57.994 58.200 0.225 0.000 1.058 14 S CB 1.426 64.759 63.200 0.222 0.000 0.983 14 S HN 0.708 nan 8.310 nan 0.000 0.495 15 A N 2.272 125.274 122.820 0.303 0.000 2.515 15 A HA 0.873 5.193 4.320 0.000 0.000 0.299 15 A C -0.900 176.881 177.584 0.328 0.000 1.179 15 A CA -0.767 51.428 52.037 0.264 0.000 0.656 15 A CB 0.933 20.038 19.000 0.175 0.000 1.306 15 A HN 0.643 nan 8.150 nan 0.000 0.459 16 S N -0.808 115.045 115.700 0.255 0.000 2.671 16 S HA 0.670 5.141 4.470 0.000 0.000 0.299 16 S C -0.587 174.168 174.600 0.258 0.000 1.116 16 S CA -0.668 57.648 58.200 0.193 0.000 0.912 16 S CB 1.125 64.374 63.200 0.081 0.000 1.130 16 S HN 0.623 nan 8.310 nan 0.000 0.501 17 L N 1.926 123.251 121.223 0.170 0.000 2.499 17 L HA 0.363 4.703 4.340 0.000 0.000 0.273 17 L C 1.503 178.420 176.870 0.079 0.000 1.195 17 L CA 0.728 55.659 54.840 0.152 0.000 0.882 17 L CB -0.414 41.691 42.059 0.076 0.000 1.133 17 L HN 1.137 nan 8.230 nan 0.000 0.483 18 G N 1.858 110.690 108.800 0.053 0.000 2.199 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 18 G C 0.212 175.102 174.900 -0.017 0.000 0.982 18 G CA -0.093 45.010 45.100 0.004 0.000 0.632 18 G HN 0.615 nan 8.290 nan 0.000 0.529 19 E N 0.730 120.928 120.200 -0.003 0.000 2.283 19 E HA 0.572 4.922 4.350 0.000 0.000 0.267 19 E C 0.607 177.161 176.600 -0.078 0.000 1.045 19 E CA 0.124 56.509 56.400 -0.025 0.000 0.884 19 E CB 0.977 30.683 29.700 0.010 0.000 1.106 19 E HN 0.443 nan 8.360 nan 0.000 0.408 20 S N 0.299 115.943 115.700 -0.095 0.000 2.578 20 S HA 0.619 5.089 4.470 0.000 0.000 0.283 20 S C -0.243 174.275 174.600 -0.137 0.000 1.195 20 S CA -0.866 57.247 58.200 -0.146 0.000 1.050 20 S CB 1.236 64.345 63.200 -0.152 0.000 1.012 20 S HN 0.302 nan 8.310 nan 0.000 0.511 21 V N -0.572 119.228 119.914 -0.190 0.000 2.962 21 V HA 0.840 4.960 4.120 0.000 0.000 0.313 21 V C -0.421 175.555 176.094 -0.196 0.000 1.099 21 V CA -0.752 61.451 62.300 -0.162 0.000 0.971 21 V CB 1.535 33.259 31.823 -0.164 0.000 1.028 21 V HN 0.958 nan 8.190 nan 0.000 0.430 22 T N 3.624 118.098 114.554 -0.133 0.000 2.848 22 T HA 0.733 5.083 4.350 0.000 0.000 0.285 22 T C -0.534 174.134 174.700 -0.054 0.000 0.995 22 T CA -0.145 61.878 62.100 -0.128 0.000 0.970 22 T CB 1.328 70.139 68.868 -0.094 0.000 0.976 22 T HN 0.614 nan 8.240 nan 0.000 0.441 23 I N 2.842 123.392 120.570 -0.033 0.000 2.441 23 I HA 0.447 4.617 4.170 0.000 0.000 0.295 23 I C 0.663 176.889 176.117 0.182 0.000 0.994 23 I CA -0.809 60.539 61.300 0.080 0.000 1.144 23 I CB 2.062 40.133 38.000 0.119 0.000 1.314 23 I HN 0.609 nan 8.210 nan 0.000 0.445 24 T N 1.566 116.264 114.554 0.240 0.000 2.936 24 T HA 0.514 4.864 4.350 0.000 0.000 0.282 24 T C -0.694 174.254 174.700 0.413 0.000 1.003 24 T CA -0.739 61.546 62.100 0.309 0.000 1.005 24 T CB 1.900 70.882 68.868 0.190 0.000 1.097 24 T HN 0.667 nan 8.240 nan 0.000 0.532 25 c N 2.005 120.842 118.600 0.394 0.000 2.705 25 c HA 0.635 5.205 4.570 0.000 0.000 0.369 25 c C -1.128 173.130 174.090 0.280 0.000 1.069 25 c CA -0.799 55.693 56.329 0.273 0.000 1.260 25 c CB -0.425 42.154 42.510 0.115 0.000 1.764 25 c HN 0.966 nan 8.230 nan 0.000 0.469 26 L N 5.658 126.997 121.223 0.192 0.000 2.287 26 L HA 0.808 5.148 4.340 0.000 0.000 0.287 26 L C 0.526 177.489 176.870 0.154 0.000 1.022 26 L CA 0.284 55.231 54.840 0.178 0.000 0.814 26 L CB 1.498 43.628 42.059 0.119 0.000 1.217 26 L HN 0.866 nan 8.230 nan 0.000 0.420 27 A N 2.703 125.641 122.820 0.197 0.000 2.302 27 A HA 0.402 4.722 4.320 0.000 0.000 0.285 27 A C 1.039 178.687 177.584 0.106 0.000 1.105 27 A CA 0.299 52.425 52.037 0.148 0.000 0.816 27 A CB 1.194 20.322 19.000 0.212 0.000 1.067 27 A HN 0.833 nan 8.150 nan 0.000 0.489 28 S N 0.863 116.609 115.700 0.076 0.000 2.387 28 S HA -0.033 4.437 4.470 0.000 0.000 0.226 28 S C 0.868 175.503 174.600 0.058 0.000 1.026 28 S CA 1.375 59.610 58.200 0.058 0.000 0.972 28 S CB -0.221 63.004 63.200 0.042 0.000 0.814 28 S HN 0.768 nan 8.310 nan 0.000 0.477 29 Q N 0.450 120.291 119.800 0.068 0.000 2.495 29 Q HA 0.369 4.709 4.340 0.000 0.000 0.283 29 Q C -0.674 175.384 176.000 0.097 0.000 1.097 29 Q CA -0.631 55.212 55.803 0.068 0.000 0.836 29 Q CB 1.577 30.349 28.738 0.056 0.000 1.426 29 Q HN 0.432 nan 8.270 nan 0.000 0.459 30 T N -1.360 113.249 114.554 0.091 0.000 2.853 30 T HA 0.189 4.539 4.350 0.000 0.000 0.298 30 T C 0.310 175.105 174.700 0.158 0.000 0.978 30 T CA 0.024 62.194 62.100 0.117 0.000 1.152 30 T CB 0.165 69.087 68.868 0.089 0.000 0.914 30 T HN 0.422 nan 8.240 nan 0.000 0.539 31 I N 3.013 123.720 120.570 0.228 0.000 4.154 31 I HA 0.370 4.540 4.170 0.000 0.000 0.334 31 I C 1.662 177.981 176.117 0.337 0.000 1.371 31 I CA 0.649 62.107 61.300 0.263 0.000 1.110 31 I CB -0.392 37.742 38.000 0.223 0.000 1.085 31 I HN 1.248 nan 8.210 nan 0.000 0.398 32 G N 1.275 110.242 108.800 0.278 0.000 2.574 32 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 32 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 32 G C 0.820 175.830 174.900 0.183 0.000 1.166 32 G CA 0.770 45.985 45.100 0.191 0.000 0.971 32 G HN 0.435 nan 8.290 nan 0.000 0.542 33 T N -3.694 110.853 114.554 -0.012 0.000 3.144 33 T HA 0.325 4.675 4.350 0.000 0.000 0.290 33 T C 0.499 175.128 174.700 -0.118 0.000 0.966 33 T CA 0.514 62.611 62.100 -0.005 0.000 0.907 33 T CB 0.018 68.819 68.868 -0.110 0.000 1.152 33 T HN 0.598 nan 8.240 nan 0.000 0.532 34 W N 2.649 123.957 121.300 0.013 0.000 1.534 34 W HA 0.574 5.234 4.660 0.000 0.000 0.520 34 W C -0.076 176.340 176.519 -0.171 0.000 0.682 34 W CA -1.001 56.309 57.345 -0.059 0.000 2.176 34 W CB -0.466 28.967 29.460 -0.045 0.000 1.620 34 W HN 0.264 nan 8.180 nan 0.000 0.206 35 L N 1.764 122.941 121.223 -0.077 0.000 2.445 35 L HA 0.893 5.233 4.340 0.000 0.000 0.262 35 L C -0.762 175.961 176.870 -0.245 0.000 0.974 35 L CA -0.709 53.942 54.840 -0.314 0.000 0.822 35 L CB 1.557 43.142 42.059 -0.789 0.000 1.339 35 L HN 0.008 nan 8.230 nan 0.000 0.409 36 A N 2.921 125.544 122.820 -0.327 0.000 2.454 36 A HA 0.839 5.159 4.320 0.000 0.000 0.302 36 A C -2.230 175.059 177.584 -0.493 0.000 1.079 36 A CA -0.441 51.412 52.037 -0.306 0.000 0.731 36 A CB 1.008 19.819 19.000 -0.315 0.000 1.299 36 A HN 0.712 nan 8.150 nan 0.000 0.413 37 W N 0.120 121.202 121.300 -0.364 0.000 2.632 37 W HA 0.676 5.336 4.660 0.000 0.000 0.328 37 W C -1.225 175.011 176.519 -0.472 0.000 1.044 37 W CA 0.060 57.210 57.345 -0.324 0.000 1.225 37 W CB 1.536 30.818 29.460 -0.298 0.000 1.396 37 W HN 0.600 nan 8.180 nan 0.000 0.499 38 Y N 1.210 121.639 120.300 0.216 0.000 2.462 38 Y HA 0.366 4.916 4.550 -0.000 0.000 0.346 38 Y C 0.012 175.963 175.900 0.084 0.000 0.976 38 Y CA -1.354 56.835 58.100 0.147 0.000 1.044 38 Y CB 2.067 40.629 38.460 0.170 0.000 1.230 38 Y HN 0.297 nan 8.280 nan 0.000 0.455 39 Q N 2.717 122.592 119.800 0.125 0.000 2.282 39 Q HA 0.386 4.726 4.340 0.000 0.000 0.260 39 Q C -1.447 174.514 176.000 -0.064 0.000 0.964 39 Q CA -0.879 54.824 55.803 -0.166 0.000 0.880 39 Q CB 1.870 30.459 28.738 -0.249 0.000 1.286 39 Q HN 0.813 nan 8.270 nan 0.000 0.445 40 Q N 3.196 122.925 119.800 -0.119 0.000 2.309 40 Q HA 0.345 4.685 4.340 0.000 0.000 0.270 40 Q C -1.465 174.494 176.000 -0.068 0.000 1.023 40 Q CA -0.558 55.226 55.803 -0.032 0.000 0.758 40 Q CB 1.417 30.203 28.738 0.080 0.000 1.247 40 Q HN 0.488 nan 8.270 nan 0.000 0.455 41 K N 3.468 123.844 120.400 -0.039 0.000 2.098 41 K HA 0.399 4.719 4.320 0.000 0.000 0.257 41 K C -2.445 174.158 176.600 0.004 0.000 0.999 41 K CA -1.787 54.492 56.287 -0.013 0.000 0.924 41 K CB 0.515 33.018 32.500 0.005 0.000 1.028 41 K HN 0.409 nan 8.250 nan 0.000 0.466 42 P HA -0.014 nan 4.420 nan 0.000 0.262 42 P C 0.319 177.628 177.300 0.014 0.000 1.199 42 P CA 0.825 63.938 63.100 0.022 0.000 0.763 42 P CB 0.347 32.067 31.700 0.033 0.000 0.790 43 G N 1.689 110.494 108.800 0.008 0.000 2.157 43 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 43 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 43 G C 0.160 175.056 174.900 -0.006 0.000 0.979 43 G CA -0.130 44.971 45.100 0.001 0.000 0.650 43 G HN 0.509 nan 8.290 nan 0.000 0.529 44 K N 0.121 120.515 120.400 -0.009 0.000 2.352 44 K HA 0.697 5.017 4.320 0.000 0.000 0.240 44 K C 0.292 176.874 176.600 -0.029 0.000 1.017 44 K CA -0.173 56.105 56.287 -0.014 0.000 0.851 44 K CB 1.644 34.141 32.500 -0.006 0.000 1.261 44 K HN 0.290 nan 8.250 nan 0.000 0.451 45 S N 1.227 116.907 115.700 -0.033 0.000 2.610 45 S HA 0.411 4.881 4.470 0.000 0.000 0.273 45 S C -2.407 172.166 174.600 -0.045 0.000 1.274 45 S CA -1.295 56.872 58.200 -0.056 0.000 1.023 45 S CB 0.385 63.553 63.200 -0.054 0.000 0.962 45 S HN 0.285 nan 8.310 nan 0.000 0.523 46 P HA 0.086 nan 4.420 nan 0.000 0.267 46 P C -0.718 176.610 177.300 0.048 0.000 1.201 46 P CA 0.025 63.101 63.100 -0.040 0.000 0.775 46 P CB 0.304 31.877 31.700 -0.211 0.000 0.854 47 Q N 1.296 121.189 119.800 0.156 0.000 2.305 47 Q HA 0.395 4.735 4.340 0.000 0.000 0.271 47 Q C -1.323 174.841 176.000 0.272 0.000 1.046 47 Q CA -1.097 54.807 55.803 0.169 0.000 0.798 47 Q CB 1.714 30.492 28.738 0.067 0.000 1.286 47 Q HN 0.273 nan 8.270 nan 0.000 0.435 48 L N 3.792 125.170 121.223 0.259 0.000 2.455 48 L HA 0.019 4.359 4.340 0.000 0.000 0.272 48 L C -0.430 176.446 176.870 0.009 0.000 1.174 48 L CA 0.463 55.340 54.840 0.061 0.000 0.869 48 L CB 0.515 42.612 42.059 0.063 0.000 1.130 48 L HN 0.796 nan 8.230 nan 0.000 0.474 49 L N 5.642 126.845 121.223 -0.033 0.000 2.515 49 L HA 0.378 4.718 4.340 0.000 0.000 0.202 49 L C 0.072 177.001 176.870 0.099 0.000 1.056 49 L CA 0.721 55.573 54.840 0.019 0.000 0.847 49 L CB 0.016 42.097 42.059 0.037 0.000 1.131 49 L HN 0.427 nan 8.230 nan 0.000 0.484 50 I N -0.346 120.299 120.570 0.125 0.000 2.533 50 I HA 0.290 4.460 4.170 0.000 0.000 0.290 50 I C -0.894 175.293 176.117 0.118 0.000 1.056 50 I CA -0.763 60.621 61.300 0.141 0.000 1.057 50 I CB 1.578 39.747 38.000 0.282 0.000 1.240 50 I HN 0.117 nan 8.210 nan 0.000 0.423 51 Y N 2.457 122.769 120.300 0.021 0.000 2.602 51 Y HA 0.783 5.333 4.550 -0.000 0.000 0.342 51 Y C 0.692 176.590 175.900 -0.003 0.000 1.029 51 Y CA -1.288 56.799 58.100 -0.022 0.000 1.080 51 Y CB 1.280 39.720 38.460 -0.034 0.000 1.284 51 Y HN 0.755 nan 8.280 nan 0.000 0.485 52 A N 0.856 123.725 122.820 0.082 0.000 2.704 52 A HA 0.011 4.331 4.320 0.000 0.000 0.299 52 A C 1.599 179.149 177.584 -0.056 0.000 1.507 52 A CA 2.111 54.123 52.037 -0.042 0.000 0.776 52 A CB -2.234 16.735 19.000 -0.051 0.000 1.027 52 A HN 2.770 nan 8.150 nan 0.000 0.475 53 A N -3.256 119.575 122.820 0.019 0.000 2.617 53 A HA -0.295 4.025 4.320 0.000 0.000 0.236 53 A C 2.432 180.111 177.584 0.159 0.000 0.514 53 A CA 3.032 55.167 52.037 0.163 0.000 1.126 53 A CB -2.417 16.762 19.000 0.298 0.000 1.393 53 A HN 2.527 nan 8.150 nan 0.000 0.693 54 T N -3.684 110.876 114.554 0.010 0.000 3.058 54 T HA 0.574 4.924 4.350 0.000 0.000 0.278 54 T C 0.333 174.955 174.700 -0.129 0.000 0.974 54 T CA 0.998 63.084 62.100 -0.024 0.000 0.893 54 T CB 0.287 69.141 68.868 -0.023 0.000 1.138 54 T HN 0.817 nan 8.240 nan 0.000 0.529 55 S N 1.798 117.316 115.700 -0.303 0.000 2.457 55 S HA 0.578 5.048 4.470 0.000 0.000 0.289 55 S C -0.142 174.217 174.600 -0.401 0.000 1.163 55 S CA -0.679 57.228 58.200 -0.489 0.000 1.078 55 S CB 0.744 63.332 63.200 -1.019 0.000 0.987 55 S HN 0.405 nan 8.310 nan 0.000 0.482 56 L N 3.327 124.453 121.223 -0.162 0.000 2.360 56 L HA 0.331 4.671 4.340 0.000 0.000 0.276 56 L C 0.842 177.771 176.870 0.099 0.000 1.121 56 L CA -0.498 54.337 54.840 -0.010 0.000 0.845 56 L CB 0.553 42.631 42.059 0.033 0.000 1.143 56 L HN 0.728 nan 8.230 nan 0.000 0.452 57 A N 3.958 126.886 122.820 0.180 0.000 2.406 57 A HA 0.080 4.400 4.320 0.000 0.000 0.243 57 A C -0.055 177.615 177.584 0.144 0.000 1.082 57 A CA -0.528 51.655 52.037 0.243 0.000 0.786 57 A CB 0.068 19.177 19.000 0.181 0.000 1.029 57 A HN 0.728 nan 8.150 nan 0.000 0.495 58 D N 0.482 120.955 120.400 0.122 0.000 2.458 58 D HA 0.310 4.950 4.640 0.000 0.000 0.243 58 D C 1.307 177.646 176.300 0.065 0.000 1.146 58 D CA 1.888 55.937 54.000 0.083 0.000 0.877 58 D CB 0.670 41.507 40.800 0.062 0.000 1.176 58 D HN 1.064 nan 8.370 nan 0.000 0.461 59 G N 1.585 110.422 108.800 0.062 0.000 2.184 59 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 59 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 59 G C 0.485 175.426 174.900 0.068 0.000 0.975 59 G CA 0.135 45.269 45.100 0.057 0.000 0.642 59 G HN 0.506 nan 8.290 nan 0.000 0.536 60 V N 2.421 122.379 119.914 0.074 0.000 2.614 60 V HA 0.392 4.512 4.120 0.000 0.000 0.291 60 V C -0.947 175.242 176.094 0.159 0.000 1.049 60 V CA -1.008 61.343 62.300 0.085 0.000 1.038 60 V CB 1.019 32.869 31.823 0.046 0.000 0.980 60 V HN 0.207 nan 8.190 nan 0.000 0.481 61 P HA 0.182 nan 4.420 nan 0.000 0.269 61 P C 0.813 178.250 177.300 0.228 0.000 1.215 61 P CA -0.097 63.148 63.100 0.242 0.000 0.780 61 P CB 0.527 32.398 31.700 0.285 0.000 0.898 62 S N 1.287 117.038 115.700 0.085 0.000 2.400 62 S HA -0.198 4.272 4.470 0.000 0.000 0.232 62 S C 1.603 176.165 174.600 -0.063 0.000 1.025 62 S CA 1.169 59.379 58.200 0.018 0.000 0.993 62 S CB -0.502 62.691 63.200 -0.012 0.000 0.808 62 S HN 0.496 nan 8.310 nan 0.000 0.478 63 R N 0.423 120.824 120.500 -0.166 0.000 2.139 63 R HA -0.080 4.260 4.340 0.000 0.000 0.243 63 R C 0.017 176.014 176.300 -0.505 0.000 1.145 63 R CA 0.790 56.659 56.100 -0.384 0.000 0.976 63 R CB -0.646 29.311 30.300 -0.571 0.000 0.866 63 R HN 0.344 nan 8.270 nan 0.000 0.449 64 F N 1.486 121.330 119.950 -0.178 0.000 2.412 64 F HA 0.175 4.702 4.527 0.000 0.000 0.348 64 F C 0.848 176.482 175.800 -0.277 0.000 1.102 64 F CA -0.269 57.556 58.000 -0.290 0.000 1.196 64 F CB 1.160 40.108 39.000 -0.086 0.000 1.144 64 F HN -0.002 nan 8.300 nan 0.000 0.541 65 S N 1.016 116.551 115.700 -0.276 0.000 2.596 65 S HA 0.917 5.387 4.470 0.000 0.000 0.270 65 S C -0.810 173.637 174.600 -0.255 0.000 1.155 65 S CA -0.756 57.324 58.200 -0.199 0.000 0.827 65 S CB 1.688 64.773 63.200 -0.190 0.000 1.130 65 S HN 0.997 nan 8.310 nan 0.000 0.467 66 G N 0.121 108.862 108.800 -0.098 0.000 2.612 66 G HA2 0.754 4.714 3.960 0.000 0.000 0.298 66 G HA3 0.754 4.714 3.960 0.000 0.000 0.298 66 G C -0.934 173.996 174.900 0.050 0.000 1.336 66 G CA -0.388 44.703 45.100 -0.014 0.000 0.953 66 G HN 1.657 nan 8.290 nan 0.000 0.482 67 S N -0.886 114.892 115.700 0.130 0.000 2.579 67 S HA 0.961 5.431 4.470 0.000 0.000 0.272 67 S C -0.062 174.653 174.600 0.191 0.000 1.141 67 S CA -0.027 58.242 58.200 0.114 0.000 0.843 67 S CB 1.805 65.020 63.200 0.024 0.000 1.122 67 S HN 2.693 nan 8.310 nan 0.000 0.468 68 G N 0.026 108.870 108.800 0.073 0.000 2.440 68 G HA2 0.449 4.409 3.960 0.000 0.000 0.684 68 G HA3 0.449 4.409 3.960 0.000 0.000 0.684 68 G C -0.579 174.220 174.900 -0.169 0.000 1.309 68 G CA 0.121 45.148 45.100 -0.123 0.000 0.931 68 G HN 2.429 nan 8.290 nan 0.000 0.612 69 S N -0.783 114.630 115.700 -0.480 0.000 2.586 69 S HA 0.905 5.375 4.470 0.000 0.000 0.277 69 S C 0.928 175.325 174.600 -0.338 0.000 1.131 69 S CA 0.955 58.995 58.200 -0.267 0.000 0.848 69 S CB 1.151 64.327 63.200 -0.039 0.000 1.091 69 S HN 3.268 nan 8.310 nan 0.000 0.453 70 G N 2.119 110.864 108.800 -0.092 0.000 3.675 70 G HA2 -0.269 3.691 3.960 0.000 0.000 0.275 70 G HA3 -0.269 3.691 3.960 0.000 0.000 0.275 70 G C 0.898 175.810 174.900 0.020 0.000 1.648 70 G CA 1.302 46.380 45.100 -0.036 0.000 1.093 70 G HN 2.250 nan 8.290 nan 0.000 0.617 71 T N -2.286 112.196 114.554 -0.120 0.000 2.980 71 T HA 0.476 4.826 4.350 0.000 0.000 0.252 71 T C 0.757 175.415 174.700 -0.069 0.000 0.962 71 T CA 1.166 63.288 62.100 0.037 0.000 0.932 71 T CB 0.646 69.543 68.868 0.048 0.000 1.188 71 T HN 0.503 nan 8.240 nan 0.000 0.500 72 K N 0.968 121.159 120.400 -0.347 0.000 2.263 72 K HA 0.631 4.951 4.320 0.000 0.000 0.272 72 K C -1.731 174.594 176.600 -0.459 0.000 1.033 72 K CA -0.691 55.460 56.287 -0.226 0.000 0.884 72 K CB 0.567 32.991 32.500 -0.126 0.000 1.107 72 K HN 0.199 nan 8.250 nan 0.000 0.460 73 F N 0.757 120.795 119.950 0.147 0.000 2.576 73 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 73 F C -0.096 175.903 175.800 0.331 0.000 1.078 73 F CA -0.702 57.440 58.000 0.237 0.000 0.921 73 F CB 2.369 41.527 39.000 0.263 0.000 1.232 73 F HN 0.353 nan 8.300 nan 0.000 0.459 74 S N 1.646 117.645 115.700 0.498 0.000 2.569 74 S HA 0.692 5.162 4.470 0.000 0.000 0.280 74 S C -1.725 172.909 174.600 0.056 0.000 1.111 74 S CA -0.755 57.622 58.200 0.296 0.000 0.887 74 S CB 2.448 65.710 63.200 0.102 0.000 1.095 74 S HN 0.465 nan 8.310 nan 0.000 0.476 75 F N 1.878 121.501 119.950 -0.546 0.000 2.518 75 F HA 0.654 5.181 4.527 0.000 0.000 0.323 75 F C -0.447 175.038 175.800 -0.526 0.000 1.129 75 F CA -0.477 56.954 58.000 -0.948 0.000 0.920 75 F CB 1.223 39.032 39.000 -1.985 0.000 1.160 75 F HN 0.593 nan 8.300 nan 0.000 0.440 76 K N 7.204 127.050 120.400 -0.924 0.000 2.316 76 K HA 0.658 4.978 4.320 0.000 0.000 0.251 76 K C -1.541 174.520 176.600 -0.898 0.000 0.934 76 K CA -0.704 55.156 56.287 -0.712 0.000 0.802 76 K CB 1.587 33.836 32.500 -0.418 0.000 1.171 76 K HN 0.752 nan 8.250 nan 0.000 0.426 77 I N 2.940 123.096 120.570 -0.689 0.000 2.406 77 I HA 0.083 4.253 4.170 0.000 0.000 0.290 77 I C 1.110 176.961 176.117 -0.443 0.000 0.999 77 I CA -0.355 60.559 61.300 -0.644 0.000 1.124 77 I CB 2.076 39.711 38.000 -0.608 0.000 1.289 77 I HN 0.768 nan 8.210 nan 0.000 0.441 78 S N 2.794 118.254 115.700 -0.401 0.000 2.458 78 S HA 0.144 4.614 4.470 0.000 0.000 0.223 78 S C 0.490 174.965 174.600 -0.209 0.000 1.019 78 S CA 0.040 58.079 58.200 -0.269 0.000 0.937 78 S CB 0.119 63.184 63.200 -0.226 0.000 0.788 78 S HN 0.586 nan 8.310 nan 0.000 0.511 79 S N 1.178 116.743 115.700 -0.225 0.000 2.706 79 S HA 0.510 4.980 4.470 0.000 0.000 0.270 79 S C -0.904 173.603 174.600 -0.155 0.000 1.163 79 S CA -0.794 57.316 58.200 -0.150 0.000 1.042 79 S CB 1.195 64.333 63.200 -0.103 0.000 1.079 79 S HN 0.346 nan 8.310 nan 0.000 0.474 80 L N 3.397 124.551 121.223 -0.114 0.000 2.397 80 L HA 0.345 4.685 4.340 0.000 0.000 0.271 80 L C 0.523 177.424 176.870 0.052 0.000 1.148 80 L CA -0.094 54.688 54.840 -0.098 0.000 0.825 80 L CB 0.473 42.452 42.059 -0.133 0.000 1.117 80 L HN 0.585 nan 8.230 nan 0.000 0.456 81 Q N 1.760 121.612 119.800 0.086 0.000 2.359 81 Q HA 0.420 4.760 4.340 0.000 0.000 0.275 81 Q C 0.760 176.942 176.000 0.303 0.000 1.082 81 Q CA -0.498 55.400 55.803 0.159 0.000 0.849 81 Q CB 1.693 30.491 28.738 0.100 0.000 1.377 81 Q HN 0.732 nan 8.270 nan 0.000 0.452 82 A N 1.383 124.349 122.820 0.242 0.000 1.954 82 A HA -0.314 4.006 4.320 0.000 0.000 0.222 82 A C 1.663 179.428 177.584 0.302 0.000 1.199 82 A CA 2.439 54.614 52.037 0.231 0.000 0.657 82 A CB -0.541 18.515 19.000 0.094 0.000 0.823 82 A HN 0.853 nan 8.150 nan 0.000 0.463 83 E N -0.304 120.036 120.200 0.233 0.000 2.338 83 E HA -0.121 4.229 4.350 0.000 0.000 0.197 83 E C 0.974 177.734 176.600 0.268 0.000 1.007 83 E CA 0.970 57.499 56.400 0.215 0.000 0.849 83 E CB -0.086 29.718 29.700 0.175 0.000 0.774 83 E HN 0.594 nan 8.360 nan 0.000 0.506 84 D N -0.161 120.418 120.400 0.298 0.000 2.323 84 D HA -0.054 4.586 4.640 0.000 0.000 0.209 84 D C -0.096 176.333 176.300 0.215 0.000 0.973 84 D CA 0.442 54.601 54.000 0.264 0.000 0.874 84 D CB 0.001 40.850 40.800 0.081 0.000 0.930 84 D HN 0.155 nan 8.370 nan 0.000 0.521 85 F N 1.554 121.632 119.950 0.214 0.000 2.659 85 F HA 0.113 4.640 4.527 0.000 0.000 0.360 85 F C 0.987 176.890 175.800 0.171 0.000 1.218 85 F CA -0.477 57.640 58.000 0.196 0.000 1.317 85 F CB -0.412 38.665 39.000 0.129 0.000 1.697 85 F HN -0.251 nan 8.300 nan 0.000 0.637 86 V N -3.385 116.694 119.914 0.276 0.000 3.856 86 V HA 0.631 4.751 4.120 0.000 0.000 0.302 86 V C 0.104 176.211 176.094 0.021 0.000 1.389 86 V CA -0.934 61.427 62.300 0.103 0.000 0.964 86 V CB 1.215 33.031 31.823 -0.011 0.000 1.227 86 V HN -0.019 nan 8.190 nan 0.000 0.474 87 S N -0.361 115.235 115.700 -0.173 0.000 2.608 87 S HA 0.838 5.308 4.470 0.000 0.000 0.291 87 S C -1.502 172.787 174.600 -0.518 0.000 1.146 87 S CA -0.110 57.965 58.200 -0.208 0.000 1.043 87 S CB 0.890 63.988 63.200 -0.169 0.000 1.037 87 S HN 0.585 nan 8.310 nan 0.000 0.520 88 Y N 0.423 120.592 120.300 -0.218 0.000 2.457 88 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 88 Y C -1.102 174.657 175.900 -0.235 0.000 0.994 88 Y CA -0.824 57.199 58.100 -0.128 0.000 1.031 88 Y CB 1.322 39.724 38.460 -0.097 0.000 1.246 88 Y HN 0.583 nan 8.280 nan 0.000 0.449 89 Y N 1.454 121.924 120.300 0.283 0.000 2.406 89 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 89 Y C 0.045 176.030 175.900 0.142 0.000 0.975 89 Y CA -1.321 56.917 58.100 0.230 0.000 1.056 89 Y CB 1.483 40.077 38.460 0.224 0.000 1.210 89 Y HN 0.809 nan 8.280 nan 0.000 0.448 90 c N 1.531 120.100 118.600 -0.051 0.000 2.362 90 c HA 0.786 5.356 4.570 0.000 0.000 0.363 90 c C -0.414 173.571 174.090 -0.174 0.000 1.220 90 c CA -0.580 55.397 56.329 -0.586 0.000 2.379 90 c CB 1.146 42.915 42.510 -1.236 0.000 2.351 90 c HN 0.912 nan 8.230 nan 0.000 0.582 91 Q N 0.901 120.511 119.800 -0.318 0.000 2.284 91 Q HA 0.261 4.601 4.340 0.000 0.000 0.269 91 Q C -1.376 174.418 176.000 -0.343 0.000 1.026 91 Q CA -0.181 55.411 55.803 -0.351 0.000 0.831 91 Q CB 1.773 30.255 28.738 -0.426 0.000 1.322 91 Q HN 0.926 nan 8.270 nan 0.000 0.419 92 Q N 4.496 124.126 119.800 -0.283 0.000 2.288 92 Q HA 0.218 4.558 4.340 0.000 0.000 0.258 92 Q C -0.955 174.984 176.000 -0.102 0.000 0.957 92 Q CA 0.126 55.827 55.803 -0.171 0.000 0.919 92 Q CB 0.815 29.498 28.738 -0.092 0.000 1.185 92 Q HN 0.807 nan 8.270 nan 0.000 0.408 93 L N 3.352 124.529 121.223 -0.076 0.000 3.202 93 L HA 0.164 4.504 4.340 0.000 0.000 0.278 93 L C 1.324 178.090 176.870 -0.172 0.000 1.268 93 L CA -0.009 54.689 54.840 -0.237 0.000 1.034 93 L CB 0.556 42.422 42.059 -0.322 0.000 1.407 93 L HN 0.572 nan 8.230 nan 0.000 0.581 94 S N 0.117 115.818 115.700 0.002 0.000 2.439 94 S HA 0.153 4.623 4.470 0.000 0.000 0.224 94 S C -0.966 173.599 174.600 -0.059 0.000 1.029 94 S CA -0.206 57.904 58.200 -0.151 0.000 0.946 94 S CB -0.475 62.757 63.200 0.053 0.000 0.797 94 S HN 0.340 nan 8.310 nan 0.000 0.504 95 P HA -0.105 nan 4.420 nan 0.000 0.266 95 P C -1.087 176.042 177.300 -0.286 0.000 1.180 95 P CA 0.338 63.247 63.100 -0.318 0.000 0.765 95 P CB -0.049 31.560 31.700 -0.151 0.000 0.806 96 Y N 0.841 121.069 120.300 -0.120 0.000 2.532 96 Y HA 0.025 4.576 4.550 0.000 0.000 0.337 96 Y C 1.596 177.323 175.900 -0.288 0.000 1.274 96 Y CA -0.704 57.274 58.100 -0.202 0.000 1.817 96 Y CB -0.805 37.518 38.460 -0.229 0.000 1.769 96 Y HN 0.300 nan 8.280 nan 0.000 0.447 101 G N 0.154 109.094 108.800 0.234 0.000 2.667 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.250 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.250 101 G C 0.925 176.000 174.900 0.291 0.000 1.212 101 G CA -0.057 45.157 45.100 0.190 0.000 0.874 101 G HN 1.133 nan 8.290 nan 0.000 0.561 102 G N -1.174 107.746 108.800 0.199 0.000 2.848 102 G HA2 0.486 4.446 3.960 0.000 0.000 0.208 102 G HA3 0.486 4.446 3.960 0.000 0.000 0.208 102 G C 1.013 176.019 174.900 0.175 0.000 1.152 102 G CA 0.897 46.112 45.100 0.193 0.000 0.789 102 G HN 1.938 nan 8.290 nan 0.000 0.531 103 G N -1.464 107.386 108.800 0.083 0.000 2.733 103 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 103 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 103 G C -0.507 174.314 174.900 -0.132 0.000 1.373 103 G CA -0.321 44.595 45.100 -0.307 0.000 0.838 103 G HN 0.680 nan 8.290 nan 0.000 0.588 104 T N 2.080 116.559 114.554 -0.125 0.000 2.881 104 T HA 0.621 4.971 4.350 0.000 0.000 0.290 104 T C 0.444 175.179 174.700 0.058 0.000 1.000 104 T CA -0.551 61.562 62.100 0.021 0.000 0.978 104 T CB 2.238 71.169 68.868 0.106 0.000 0.997 104 T HN 0.760 nan 8.240 nan 0.000 0.443 105 K N 1.354 121.799 120.400 0.075 0.000 2.642 105 K HA 0.701 5.021 4.320 0.000 0.000 0.273 105 K C -0.745 175.966 176.600 0.184 0.000 1.029 105 K CA -0.637 55.729 56.287 0.131 0.000 1.071 105 K CB 0.996 33.559 32.500 0.104 0.000 1.451 105 K HN 0.863 nan 8.250 nan 0.000 0.559 106 E N -0.690 119.812 120.200 0.502 0.000 2.374 106 E HA 0.192 4.542 4.350 0.000 0.000 0.281 106 E C -1.669 175.183 176.600 0.420 0.000 1.170 106 E CA -0.588 56.103 56.400 0.484 0.000 0.919 106 E CB -0.057 29.883 29.700 0.401 0.000 1.218 106 E HN 0.346 nan 8.360 nan 0.000 0.425 107 I N 1.448 122.048 120.570 0.050 0.000 2.395 107 I HA 0.312 4.482 4.170 0.000 0.000 0.289 107 I C 0.302 176.425 176.117 0.010 0.000 1.023 107 I CA -0.610 60.572 61.300 -0.198 0.000 1.350 107 I CB 1.086 38.756 38.000 -0.550 0.000 1.409 107 I HN 0.459 nan 8.210 nan 0.000 0.507 108 K N 6.763 127.186 120.400 0.040 0.000 2.326 108 K HA 0.401 4.721 4.320 0.000 0.000 0.275 108 K C -0.214 176.251 176.600 -0.225 0.000 1.018 108 K CA -0.251 56.057 56.287 0.036 0.000 0.962 108 K CB 0.653 33.212 32.500 0.097 0.000 0.953 108 K HN 0.684 nan 8.250 nan 0.000 0.475 109 R N 1.519 121.707 120.500 -0.520 0.000 2.766 109 R HA 0.593 4.933 4.340 0.000 0.000 0.270 109 R C -1.479 174.596 176.300 -0.375 0.000 1.035 109 R CA -0.948 54.850 56.100 -0.503 0.000 0.911 109 R CB 0.684 30.600 30.300 -0.640 0.000 1.243 109 R HN 0.558 nan 8.270 nan 0.000 0.460 110 A N 1.321 124.034 122.820 -0.178 0.000 2.407 110 A HA 0.246 4.566 4.320 0.000 0.000 0.248 110 A C -0.572 177.073 177.584 0.103 0.000 1.082 110 A CA -0.271 51.761 52.037 -0.008 0.000 0.785 110 A CB 0.033 19.035 19.000 0.003 0.000 1.020 110 A HN 0.693 nan 8.150 nan 0.000 0.489 111 D N 0.443 120.985 120.400 0.237 0.000 2.449 111 D HA 0.398 5.038 4.640 0.000 0.000 0.236 111 D C 0.106 176.566 176.300 0.266 0.000 1.149 111 D CA 1.544 55.752 54.000 0.347 0.000 0.878 111 D CB 0.740 41.694 40.800 0.257 0.000 1.198 111 D HN 0.743 nan 8.370 nan 0.000 0.446 112 A N 1.109 124.131 122.820 0.336 0.000 2.402 112 A HA 0.643 4.963 4.320 0.000 0.000 0.291 112 A C -0.224 177.490 177.584 0.218 0.000 1.051 112 A CA -0.685 51.490 52.037 0.230 0.000 0.716 112 A CB 1.276 20.385 19.000 0.181 0.000 1.223 112 A HN 0.567 nan 8.150 nan 0.000 0.425 113 A N 4.318 127.223 122.820 0.142 0.000 2.531 113 A HA 0.566 4.886 4.320 0.000 0.000 0.236 113 A C -2.032 175.561 177.584 0.015 0.000 1.062 113 A CA -0.696 51.372 52.037 0.053 0.000 0.760 113 A CB -0.503 18.534 19.000 0.061 0.000 0.995 113 A HN 0.603 nan 8.150 nan 0.000 0.501 114 P HA 0.135 nan 4.420 nan 0.000 0.271 114 P C -0.391 176.929 177.300 0.032 0.000 1.216 114 P CA 0.111 63.224 63.100 0.021 0.000 0.776 114 P CB 0.515 32.119 31.700 -0.160 0.000 0.881 115 T N 2.624 117.227 114.554 0.081 0.000 2.728 115 T HA 0.279 4.629 4.350 0.000 0.000 0.296 115 T C 0.142 174.887 174.700 0.076 0.000 0.940 115 T CA -0.192 61.947 62.100 0.064 0.000 1.013 115 T CB 0.077 68.986 68.868 0.068 0.000 0.912 115 T HN 0.089 nan 8.240 nan 0.000 0.484 116 V N 3.833 123.769 119.914 0.037 0.000 2.435 116 V HA 0.599 4.719 4.120 0.000 0.000 0.290 116 V C 0.028 176.133 176.094 0.018 0.000 1.030 116 V CA -0.676 61.639 62.300 0.025 0.000 0.881 116 V CB 1.797 33.596 31.823 -0.040 0.000 0.983 116 V HN 0.893 nan 8.190 nan 0.000 0.445 117 S N 4.905 120.634 115.700 0.049 0.000 2.571 117 S HA 0.673 5.143 4.470 0.000 0.000 0.284 117 S C -0.681 173.808 174.600 -0.185 0.000 1.128 117 S CA -0.392 57.768 58.200 -0.068 0.000 0.970 117 S CB 1.924 65.170 63.200 0.076 0.000 1.039 117 S HN 0.674 nan 8.310 nan 0.000 0.485 118 I N 2.797 123.138 120.570 -0.382 0.000 2.493 118 I HA 0.680 4.850 4.170 0.000 0.000 0.298 118 I C -1.844 173.918 176.117 -0.592 0.000 0.998 118 I CA -1.023 60.129 61.300 -0.248 0.000 1.137 118 I CB 0.936 38.963 38.000 0.045 0.000 1.310 118 I HN 0.578 nan 8.210 nan 0.000 0.445 119 F N 6.716 126.682 119.950 0.025 0.000 2.562 119 F HA 0.502 5.029 4.527 -0.000 0.000 0.319 119 F C -2.334 173.365 175.800 -0.169 0.000 1.154 119 F CA -1.948 55.990 58.000 -0.104 0.000 0.931 119 F CB 1.385 40.339 39.000 -0.076 0.000 1.198 119 F HN 0.254 nan 8.300 nan 0.000 0.444 120 P HA 0.257 nan 4.420 nan 0.000 0.274 120 P C -2.614 174.580 177.300 -0.176 0.000 1.256 120 P CA -1.382 61.495 63.100 -0.371 0.000 0.795 120 P CB -0.023 31.260 31.700 -0.695 0.000 1.038 121 P HA 0.048 nan 4.420 nan 0.000 0.268 121 P C -0.195 177.004 177.300 -0.167 0.000 1.205 121 P CA 0.160 63.098 63.100 -0.270 0.000 0.771 121 P CB 0.059 31.459 31.700 -0.501 0.000 0.858 122 S N 0.500 116.126 115.700 -0.124 0.000 2.592 122 S HA 0.111 4.581 4.470 0.000 0.000 0.271 122 S C 1.467 176.024 174.600 -0.071 0.000 1.326 122 S CA 0.034 58.186 58.200 -0.080 0.000 1.024 122 S CB 0.488 63.648 63.200 -0.067 0.000 0.921 122 S HN 0.510 nan 8.310 nan 0.000 0.527 123 S N 1.151 116.825 115.700 -0.043 0.000 2.400 123 S HA -0.216 4.254 4.470 0.000 0.000 0.232 123 S C 1.328 175.910 174.600 -0.031 0.000 1.025 123 S CA 1.339 59.522 58.200 -0.028 0.000 0.993 123 S CB -0.768 62.424 63.200 -0.013 0.000 0.808 123 S HN 0.781 nan 8.310 nan 0.000 0.478 124 E N 1.516 121.695 120.200 -0.035 0.000 2.058 124 E HA -0.174 4.176 4.350 0.000 0.000 0.194 124 E C 2.285 178.861 176.600 -0.040 0.000 0.997 124 E CA 1.587 57.968 56.400 -0.033 0.000 0.801 124 E CB -0.405 29.276 29.700 -0.033 0.000 0.746 124 E HN 0.765 nan 8.360 nan 0.000 0.450 125 Q N 0.083 119.849 119.800 -0.057 0.000 2.119 125 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 125 Q C 2.097 178.058 176.000 -0.065 0.000 0.972 125 Q CA 0.968 56.730 55.803 -0.068 0.000 0.847 125 Q CB -0.018 28.663 28.738 -0.095 0.000 0.903 125 Q HN 0.306 nan 8.270 nan 0.000 0.433 126 L N -0.205 120.978 121.223 -0.067 0.000 2.093 126 L HA -0.146 4.194 4.340 0.000 0.000 0.208 126 L C 2.417 179.276 176.870 -0.019 0.000 1.085 126 L CA 1.248 56.058 54.840 -0.050 0.000 0.755 126 L CB -0.487 41.550 42.059 -0.037 0.000 0.904 126 L HN 0.263 nan 8.230 nan 0.000 0.435 127 T N -0.519 114.025 114.554 -0.017 0.000 2.699 127 T HA -0.206 4.144 4.350 0.000 0.000 0.268 127 T C 1.944 176.638 174.700 -0.010 0.000 1.036 127 T CA 1.869 63.964 62.100 -0.009 0.000 1.147 127 T CB -0.238 68.624 68.868 -0.010 0.000 0.862 127 T HN 0.534 nan 8.240 nan 0.000 0.446 128 S N 0.165 115.854 115.700 -0.018 0.000 2.607 128 S HA 0.281 4.751 4.470 0.000 0.000 0.224 128 S C 1.792 176.382 174.600 -0.015 0.000 0.969 128 S CA 0.800 58.989 58.200 -0.017 0.000 0.927 128 S CB -0.310 62.876 63.200 -0.023 0.000 0.772 128 S HN 0.786 nan 8.310 nan 0.000 0.533 129 G N -0.283 108.509 108.800 -0.014 0.000 2.175 129 G HA2 -0.070 3.890 3.960 0.000 0.000 0.244 129 G HA3 -0.070 3.890 3.960 0.000 0.000 0.244 129 G C 0.321 175.210 174.900 -0.017 0.000 0.982 129 G CA -0.180 44.916 45.100 -0.007 0.000 0.641 129 G HN 1.131 nan 8.290 nan 0.000 0.527 130 G N -0.946 107.830 108.800 -0.040 0.000 2.509 130 G HA2 0.871 4.831 3.960 0.000 0.000 0.328 130 G HA3 0.871 4.831 3.960 0.000 0.000 0.328 130 G C -0.311 174.519 174.900 -0.118 0.000 1.194 130 G CA -0.127 44.935 45.100 -0.063 0.000 0.967 130 G HN 1.691 nan 8.290 nan 0.000 0.488 131 A N 0.410 123.134 122.820 -0.161 0.000 2.684 131 A HA 0.649 4.969 4.320 0.000 0.000 0.289 131 A C -0.361 177.050 177.584 -0.288 0.000 1.139 131 A CA -0.424 51.422 52.037 -0.318 0.000 0.793 131 A CB 0.901 19.631 19.000 -0.449 0.000 1.334 131 A HN 0.677 nan 8.150 nan 0.000 0.408 132 S N 1.004 116.547 115.700 -0.260 0.000 2.442 132 S HA 0.565 5.035 4.470 0.000 0.000 0.297 132 S C -0.005 174.464 174.600 -0.218 0.000 1.131 132 S CA -0.471 57.597 58.200 -0.221 0.000 1.092 132 S CB 1.381 64.486 63.200 -0.159 0.000 0.998 132 S HN 0.640 nan 8.310 nan 0.000 0.478 133 V N 4.187 123.968 119.914 -0.222 0.000 2.394 133 V HA 0.454 4.574 4.120 0.000 0.000 0.282 133 V C -0.084 176.005 176.094 -0.009 0.000 1.031 133 V CA -0.648 61.606 62.300 -0.078 0.000 0.881 133 V CB 1.302 33.096 31.823 -0.049 0.000 0.982 133 V HN 0.639 nan 8.190 nan 0.000 0.451 134 V N 3.683 123.685 119.914 0.146 0.000 2.581 134 V HA 0.462 4.582 4.120 0.000 0.000 0.303 134 V C -0.209 176.029 176.094 0.241 0.000 1.041 134 V CA -0.458 61.908 62.300 0.111 0.000 0.907 134 V CB 1.904 33.633 31.823 -0.156 0.000 0.994 134 V HN 0.994 nan 8.190 nan 0.000 0.442 135 c N 5.363 124.038 118.600 0.125 0.000 2.396 135 c HA 0.715 5.285 4.570 0.000 0.000 0.321 135 c C -0.790 173.228 174.090 -0.120 0.000 1.233 135 c CA -0.697 55.639 56.329 0.013 0.000 1.440 135 c CB 0.163 42.629 42.510 -0.075 0.000 2.110 135 c HN 0.686 nan 8.230 nan 0.000 0.473 136 F N 5.582 125.653 119.950 0.202 0.000 2.420 136 F HA 0.656 5.183 4.527 0.000 0.000 0.342 136 F C -0.055 175.797 175.800 0.087 0.000 1.113 136 F CA -0.865 57.225 58.000 0.150 0.000 1.059 136 F CB 1.242 40.363 39.000 0.203 0.000 1.128 136 F HN 0.259 nan 8.300 nan 0.000 0.475 137 L N 4.882 126.273 121.223 0.280 0.000 2.324 137 L HA 0.442 4.782 4.340 0.000 0.000 0.274 137 L C -0.635 176.443 176.870 0.347 0.000 1.012 137 L CA -0.335 54.620 54.840 0.191 0.000 0.859 137 L CB 0.490 42.560 42.059 0.019 0.000 1.224 137 L HN 0.412 nan 8.230 nan 0.000 0.429 138 N N 2.887 121.754 118.700 0.277 0.000 2.361 138 N HA 0.395 5.135 4.740 0.000 0.000 0.302 138 N C -0.235 175.384 175.510 0.181 0.000 1.074 138 N CA -0.627 52.550 53.050 0.211 0.000 0.850 138 N CB 1.509 40.058 38.487 0.103 0.000 1.228 138 N HN 0.418 nan 8.380 nan 0.000 0.491 139 N N 0.544 119.273 118.700 0.048 0.000 2.727 139 N HA -0.194 4.547 4.740 0.000 0.000 0.251 139 N C -0.958 174.596 175.510 0.073 0.000 1.040 139 N CA 0.617 53.663 53.050 -0.007 0.000 0.712 139 N CB -1.419 37.075 38.487 0.011 0.000 0.912 139 N HN 0.466 nan 8.380 nan 0.000 0.545 140 F N -0.953 119.053 119.950 0.093 0.000 2.497 140 F HA 0.811 5.338 4.527 0.000 0.000 0.331 140 F C -0.194 175.797 175.800 0.319 0.000 1.060 140 F CA -1.237 56.802 58.000 0.065 0.000 0.989 140 F CB 1.028 39.897 39.000 -0.219 0.000 1.245 140 F HN 0.040 nan 8.300 nan 0.000 0.486 141 Y N 1.765 122.323 120.300 0.429 0.000 2.480 141 Y HA 0.462 5.012 4.550 0.000 0.000 0.329 141 Y C -2.938 173.259 175.900 0.495 0.000 1.127 141 Y CA -2.252 56.109 58.100 0.435 0.000 1.037 141 Y CB 2.328 40.938 38.460 0.251 0.000 1.320 141 Y HN 0.511 nan 8.280 nan 0.000 0.446 142 P HA 0.137 nan 4.420 nan 0.000 0.279 142 P C -0.287 177.016 177.300 0.005 0.000 1.282 142 P CA -0.183 62.523 63.100 -0.657 0.000 0.788 142 P CB 0.938 32.261 31.700 -0.629 0.000 1.139 143 K N -0.744 119.476 120.400 -0.300 0.000 2.280 143 K HA -0.047 4.273 4.320 0.000 0.000 0.202 143 K C -0.080 176.609 176.600 0.148 0.000 1.047 143 K CA 1.002 57.101 56.287 -0.313 0.000 0.942 143 K CB -0.468 31.359 32.500 -1.122 0.000 0.739 143 K HN 0.277 nan 8.250 nan 0.000 0.457 144 D N 1.583 122.008 120.400 0.041 0.000 2.348 144 D HA 0.247 4.887 4.640 0.000 0.000 0.253 144 D C -0.318 176.028 176.300 0.076 0.000 1.161 144 D CA 0.272 54.300 54.000 0.046 0.000 0.876 144 D CB 1.292 42.066 40.800 -0.044 0.000 1.160 144 D HN 0.239 nan 8.370 nan 0.000 0.459 145 I N 1.515 122.129 120.570 0.073 0.000 2.984 145 I HA 0.238 4.408 4.170 0.000 0.000 0.303 145 I C -1.815 174.299 176.117 -0.006 0.000 1.381 145 I CA -0.712 60.572 61.300 -0.028 0.000 0.988 145 I CB 2.599 40.390 38.000 -0.347 0.000 1.307 145 I HN 0.236 nan 8.210 nan 0.000 0.460 146 N N 4.807 123.475 118.700 -0.054 0.000 2.336 146 N HA 0.433 5.173 4.740 0.000 0.000 0.290 146 N C -2.377 173.079 175.510 -0.091 0.000 1.058 146 N CA -0.315 52.715 53.050 -0.033 0.000 0.865 146 N CB 2.902 41.382 38.487 -0.011 0.000 1.581 146 N HN 0.395 nan 8.380 nan 0.000 0.480 147 V N 3.094 122.950 119.914 -0.097 0.000 2.555 147 V HA 0.525 4.645 4.120 0.000 0.000 0.302 147 V C -0.839 175.178 176.094 -0.127 0.000 1.038 147 V CA -0.417 61.783 62.300 -0.165 0.000 0.887 147 V CB 1.422 33.113 31.823 -0.221 0.000 0.991 147 V HN 0.632 nan 8.190 nan 0.000 0.434 148 K N 5.362 125.648 120.400 -0.189 0.000 2.376 148 K HA 0.432 4.752 4.320 0.000 0.000 0.257 148 K C -1.683 174.787 176.600 -0.217 0.000 0.939 148 K CA -0.340 55.879 56.287 -0.114 0.000 0.809 148 K CB 1.926 34.384 32.500 -0.070 0.000 1.121 148 K HN 0.627 nan 8.250 nan 0.000 0.425 149 W N 2.611 123.893 121.300 -0.031 0.000 2.365 149 W HA 0.349 5.009 4.660 -0.000 0.000 0.316 149 W C 0.097 176.585 176.519 -0.051 0.000 1.164 149 W CA -0.346 56.982 57.345 -0.028 0.000 1.204 149 W CB 1.081 30.535 29.460 -0.010 0.000 1.213 149 W HN 0.160 nan 8.180 nan 0.000 0.539 150 K N 3.890 124.393 120.400 0.171 0.000 2.371 150 K HA 0.605 4.925 4.320 0.000 0.000 0.251 150 K C -1.077 175.497 176.600 -0.044 0.000 0.934 150 K CA -0.928 55.382 56.287 0.038 0.000 0.798 150 K CB 2.279 34.761 32.500 -0.030 0.000 1.204 150 K HN 0.338 nan 8.250 nan 0.000 0.427 151 I N 2.464 122.934 120.570 -0.168 0.000 2.418 151 I HA 0.102 4.272 4.170 0.000 0.000 0.287 151 I C -0.520 175.402 176.117 -0.325 0.000 1.008 151 I CA -0.598 60.461 61.300 -0.400 0.000 1.104 151 I CB 1.663 39.361 38.000 -0.504 0.000 1.264 151 I HN 0.645 nan 8.210 nan 0.000 0.438 152 D N 5.362 125.571 120.400 -0.317 0.000 2.702 152 D HA -0.222 4.418 4.640 0.000 0.000 0.233 152 D C 1.204 177.434 176.300 -0.116 0.000 1.164 152 D CA 1.701 55.599 54.000 -0.170 0.000 0.638 152 D CB -0.928 39.823 40.800 -0.082 0.000 1.041 152 D HN 1.164 nan 8.370 nan 0.000 0.422 153 G N -1.080 107.650 108.800 -0.116 0.000 2.179 153 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 153 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 153 G C 0.184 175.044 174.900 -0.067 0.000 0.977 153 G CA 0.640 45.693 45.100 -0.078 0.000 0.641 153 G HN 0.470 nan 8.290 nan 0.000 0.533 154 K N 0.829 121.178 120.400 -0.084 0.000 2.235 154 K HA 0.538 4.858 4.320 0.000 0.000 0.266 154 K C 0.147 176.716 176.600 -0.053 0.000 0.980 154 K CA -0.628 55.620 56.287 -0.066 0.000 0.849 154 K CB 1.881 34.337 32.500 -0.074 0.000 1.098 154 K HN 0.350 nan 8.250 nan 0.000 0.445 155 E N 2.340 122.525 120.200 -0.024 0.000 2.465 155 E HA -0.058 4.292 4.350 0.000 0.000 0.260 155 E C -0.605 176.002 176.600 0.011 0.000 0.980 155 E CA 0.122 56.525 56.400 0.005 0.000 0.927 155 E CB 0.529 30.233 29.700 0.006 0.000 0.934 155 E HN 0.293 nan 8.360 nan 0.000 0.459 156 R N 3.111 123.642 120.500 0.052 0.000 2.532 156 R HA 0.171 4.511 4.340 0.000 0.000 0.297 156 R C -0.446 175.898 176.300 0.073 0.000 0.984 156 R CA -0.161 55.961 56.100 0.037 0.000 0.884 156 R CB 1.167 31.471 30.300 0.005 0.000 1.182 156 R HN 0.610 nan 8.270 nan 0.000 0.442 157 Q N 1.402 121.227 119.800 0.041 0.000 2.431 157 Q HA 0.187 4.527 4.340 0.000 0.000 0.244 157 Q C -0.338 175.676 176.000 0.023 0.000 0.880 157 Q CA 0.178 56.012 55.803 0.051 0.000 0.954 157 Q CB 0.433 29.198 28.738 0.044 0.000 1.105 157 Q HN 0.685 nan 8.270 nan 0.000 0.558 158 N N -0.375 118.326 118.700 0.001 0.000 2.514 158 N HA 0.307 5.047 4.740 0.000 0.000 0.277 158 N C 0.523 176.009 175.510 -0.041 0.000 1.126 158 N CA 1.018 54.062 53.050 -0.010 0.000 0.978 158 N CB 1.172 39.656 38.487 -0.005 0.000 1.106 158 N HN 0.203 nan 8.380 nan 0.000 0.461 159 G N 0.439 109.214 108.800 -0.041 0.000 2.141 159 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 159 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 159 G C -0.499 174.332 174.900 -0.115 0.000 0.984 159 G CA 0.208 45.264 45.100 -0.073 0.000 0.660 159 G HN 0.661 nan 8.290 nan 0.000 0.525 160 V N 1.070 120.935 119.914 -0.081 0.000 2.439 160 V HA 0.735 4.855 4.120 0.000 0.000 0.282 160 V C 0.400 176.493 176.094 -0.002 0.000 1.039 160 V CA -0.481 61.774 62.300 -0.075 0.000 0.913 160 V CB 1.777 33.608 31.823 0.012 0.000 0.983 160 V HN 0.524 nan 8.190 nan 0.000 0.460 161 L N 5.545 126.768 121.223 -0.001 0.000 2.376 161 L HA 0.674 5.014 4.340 0.000 0.000 0.275 161 L C -0.770 176.122 176.870 0.036 0.000 0.987 161 L CA -0.278 54.583 54.840 0.035 0.000 0.828 161 L CB 1.628 43.700 42.059 0.022 0.000 1.249 161 L HN 0.542 nan 8.230 nan 0.000 0.409 162 N N 2.610 121.338 118.700 0.047 0.000 2.361 162 N HA 0.535 5.275 4.740 0.000 0.000 0.302 162 N C -1.417 174.116 175.510 0.039 0.000 1.074 162 N CA -0.412 52.567 53.050 -0.118 0.000 0.850 162 N CB 2.182 40.447 38.487 -0.369 0.000 1.228 162 N HN 0.542 nan 8.380 nan 0.000 0.491 163 S N 1.204 116.873 115.700 -0.051 0.000 2.540 163 S HA 0.729 5.199 4.470 0.000 0.000 0.275 163 S C -1.775 173.065 174.600 0.399 0.000 1.123 163 S CA -0.768 57.652 58.200 0.367 0.000 0.907 163 S CB 0.700 64.053 63.200 0.255 0.000 1.081 163 S HN 0.494 nan 8.310 nan 0.000 0.476 164 W N 2.208 123.596 121.300 0.146 0.000 2.844 164 W HA 0.461 5.121 4.660 0.000 0.000 0.340 164 W C 0.032 176.636 176.519 0.142 0.000 1.093 164 W CA -1.363 56.083 57.345 0.169 0.000 1.212 164 W CB 1.194 30.772 29.460 0.196 0.000 1.422 164 W HN 0.678 nan 8.180 nan 0.000 0.515 165 T N -1.432 113.353 114.554 0.384 0.000 2.899 165 T HA 0.217 4.567 4.350 0.000 0.000 0.284 165 T C -0.171 174.670 174.700 0.236 0.000 1.004 165 T CA -0.580 61.657 62.100 0.228 0.000 1.043 165 T CB 1.312 70.255 68.868 0.126 0.000 1.013 165 T HN 0.165 nan 8.240 nan 0.000 0.518 166 D N 0.623 121.109 120.400 0.143 0.000 2.371 166 D HA 0.170 4.810 4.640 0.000 0.000 0.242 166 D C 0.383 176.665 176.300 -0.030 0.000 1.218 166 D CA -0.267 53.809 54.000 0.127 0.000 0.945 166 D CB 0.272 41.119 40.800 0.077 0.000 1.137 166 D HN 0.712 nan 8.370 nan 0.000 0.464 167 Q N 0.790 120.498 119.800 -0.154 0.000 2.304 167 Q HA -0.102 4.238 4.340 0.000 0.000 0.315 167 Q C -0.274 175.541 176.000 -0.309 0.000 1.075 167 Q CA 0.345 55.811 55.803 -0.562 0.000 0.988 167 Q CB 0.460 28.945 28.738 -0.421 0.000 1.146 167 Q HN 0.320 nan 8.270 nan 0.000 0.383 168 D N 1.446 121.644 120.400 -0.337 0.000 2.424 168 D HA -0.029 4.611 4.640 0.000 0.000 0.244 168 D C 0.386 176.586 176.300 -0.167 0.000 1.134 168 D CA 0.353 54.233 54.000 -0.201 0.000 0.881 168 D CB 1.032 41.720 40.800 -0.186 0.000 1.191 168 D HN 0.704 nan 8.370 nan 0.000 0.445 169 S N 3.400 119.031 115.700 -0.115 0.000 2.436 169 S HA -0.113 4.357 4.470 0.000 0.000 0.228 169 S C 1.629 176.170 174.600 -0.099 0.000 1.014 169 S CA 0.518 58.660 58.200 -0.096 0.000 0.950 169 S CB 0.349 63.512 63.200 -0.061 0.000 0.784 169 S HN 0.527 nan 8.310 nan 0.000 0.504 170 K N 1.906 122.249 120.400 -0.095 0.000 2.063 170 K HA -0.051 4.269 4.320 0.000 0.000 0.204 170 K C 1.487 178.025 176.600 -0.102 0.000 1.039 170 K CA 1.508 57.744 56.287 -0.086 0.000 0.957 170 K CB -0.033 32.425 32.500 -0.070 0.000 0.764 170 K HN 0.385 nan 8.250 nan 0.000 0.447 171 D N -1.318 119.012 120.400 -0.116 0.000 2.407 171 D HA 0.067 4.707 4.640 0.000 0.000 0.208 171 D C -0.140 176.059 176.300 -0.168 0.000 1.083 171 D CA 0.312 54.237 54.000 -0.124 0.000 0.844 171 D CB 0.601 41.343 40.800 -0.096 0.000 0.967 171 D HN 0.124 nan 8.370 nan 0.000 0.506 172 S N -0.937 114.641 115.700 -0.204 0.000 3.382 172 S HA -0.175 4.295 4.470 0.000 0.000 0.293 172 S C 0.590 175.022 174.600 -0.280 0.000 1.262 172 S CA 0.987 59.031 58.200 -0.261 0.000 0.969 172 S CB -2.646 60.392 63.200 -0.271 0.000 1.136 172 S HN 0.863 nan 8.310 nan 0.000 0.635 173 T N -1.242 113.159 114.554 -0.255 0.000 2.849 173 T HA 0.729 5.079 4.350 0.000 0.000 0.276 173 T C -0.210 174.187 174.700 -0.506 0.000 0.971 173 T CA -0.518 61.458 62.100 -0.208 0.000 0.949 173 T CB 0.844 69.649 68.868 -0.106 0.000 1.093 173 T HN 0.193 nan 8.240 nan 0.000 0.545 174 Y N -0.828 119.251 120.300 -0.368 0.000 2.549 174 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 174 Y C 0.467 175.878 175.900 -0.814 0.000 1.053 174 Y CA -0.843 56.928 58.100 -0.549 0.000 1.105 174 Y CB 2.607 40.706 38.460 -0.602 0.000 1.258 174 Y HN 0.773 nan 8.280 nan 0.000 0.478 175 S N 2.343 117.941 115.700 -0.171 0.000 2.599 175 S HA 0.715 5.185 4.470 0.000 0.000 0.287 175 S C -1.327 173.469 174.600 0.326 0.000 1.105 175 S CA -0.925 57.322 58.200 0.079 0.000 0.899 175 S CB 2.078 65.319 63.200 0.069 0.000 1.100 175 S HN 0.651 nan 8.310 nan 0.000 0.482 176 M N 2.004 121.829 119.600 0.376 0.000 2.433 176 M HA 0.567 5.047 4.480 0.000 0.000 0.290 176 M C -1.569 174.832 176.300 0.168 0.000 1.173 176 M CA -0.288 55.105 55.300 0.155 0.000 0.905 176 M CB 2.091 34.681 32.600 -0.017 0.000 1.692 176 M HN 0.657 nan 8.290 nan 0.000 0.462 177 S N 2.120 117.872 115.700 0.087 0.000 2.532 177 S HA 0.722 5.192 4.470 0.000 0.000 0.299 177 S C -1.491 173.096 174.600 -0.022 0.000 1.105 177 S CA -0.429 57.856 58.200 0.142 0.000 1.018 177 S CB 1.777 65.151 63.200 0.290 0.000 1.021 177 S HN 0.717 nan 8.310 nan 0.000 0.483 178 S N 3.187 118.890 115.700 0.004 0.000 2.647 178 S HA 0.660 5.130 4.470 0.000 0.000 0.300 178 S C -1.133 173.599 174.600 0.221 0.000 1.129 178 S CA -0.388 57.877 58.200 0.109 0.000 1.029 178 S CB 1.254 64.557 63.200 0.171 0.000 1.007 178 S HN 0.734 nan 8.310 nan 0.000 0.484 179 T N 5.162 119.768 114.554 0.086 0.000 2.786 179 T HA 0.451 4.801 4.350 0.000 0.000 0.283 179 T C -0.948 173.600 174.700 -0.253 0.000 0.992 179 T CA -0.402 61.663 62.100 -0.058 0.000 0.954 179 T CB 1.039 69.862 68.868 -0.074 0.000 0.934 179 T HN 0.540 nan 8.240 nan 0.000 0.440 180 L N 4.216 125.088 121.223 -0.587 0.000 2.265 180 L HA 0.562 4.902 4.340 0.000 0.000 0.289 180 L C -0.251 176.375 176.870 -0.406 0.000 1.033 180 L CA 0.196 54.594 54.840 -0.736 0.000 0.814 180 L CB 0.847 42.038 42.059 -1.447 0.000 1.203 180 L HN 0.550 nan 8.230 nan 0.000 0.423 181 T N 6.739 121.139 114.554 -0.257 0.000 2.779 181 T HA 0.673 5.023 4.350 0.000 0.000 0.280 181 T C -0.227 174.404 174.700 -0.114 0.000 0.987 181 T CA -0.302 61.698 62.100 -0.167 0.000 0.966 181 T CB 0.709 69.507 68.868 -0.118 0.000 0.933 181 T HN 0.479 nan 8.240 nan 0.000 0.442 182 L N 1.686 122.860 121.223 -0.082 0.000 2.257 182 L HA 0.677 5.017 4.340 0.000 0.000 0.257 182 L C 0.879 177.746 176.870 -0.004 0.000 1.033 182 L CA -1.488 53.345 54.840 -0.012 0.000 0.835 182 L CB 1.475 43.578 42.059 0.072 0.000 1.398 182 L HN 0.576 nan 8.230 nan 0.000 0.429 183 T N -3.150 111.422 114.554 0.031 0.000 2.860 183 T HA 0.098 4.448 4.350 0.000 0.000 0.299 183 T C 0.841 175.587 174.700 0.077 0.000 1.045 183 T CA -0.453 61.668 62.100 0.035 0.000 1.071 183 T CB 1.376 70.269 68.868 0.042 0.000 0.985 183 T HN 0.759 nan 8.240 nan 0.000 0.537 184 K N 0.914 121.350 120.400 0.059 0.000 2.032 184 K HA -0.231 4.089 4.320 0.000 0.000 0.209 184 K C 1.541 178.235 176.600 0.157 0.000 1.048 184 K CA 2.253 58.604 56.287 0.107 0.000 0.927 184 K CB -0.476 32.060 32.500 0.060 0.000 0.712 184 K HN 0.715 nan 8.250 nan 0.000 0.441 185 D N 0.308 120.768 120.400 0.100 0.000 2.123 185 D HA -0.173 4.467 4.640 0.000 0.000 0.196 185 D C 1.839 178.201 176.300 0.103 0.000 0.992 185 D CA 1.330 55.380 54.000 0.084 0.000 0.833 185 D CB 0.056 40.888 40.800 0.053 0.000 0.954 185 D HN 0.361 nan 8.370 nan 0.000 0.455 186 E N -1.009 119.271 120.200 0.133 0.000 2.107 186 E HA -0.193 4.157 4.350 0.000 0.000 0.191 186 E C 1.859 178.626 176.600 0.278 0.000 0.982 186 E CA 0.433 56.940 56.400 0.179 0.000 0.809 186 E CB -0.069 29.731 29.700 0.166 0.000 0.756 186 E HN 0.399 nan 8.360 nan 0.000 0.459 187 Y N 1.794 122.185 120.300 0.152 0.000 2.224 187 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 187 Y C 1.781 177.807 175.900 0.211 0.000 1.146 187 Y CA 1.554 59.772 58.100 0.196 0.000 1.182 187 Y CB 0.133 38.626 38.460 0.054 0.000 0.983 187 Y HN -0.010 nan 8.280 nan 0.000 0.524 188 E N 0.295 120.528 120.200 0.055 0.000 2.516 188 E HA -0.066 4.284 4.350 0.000 0.000 0.199 188 E C 1.678 178.233 176.600 -0.075 0.000 1.069 188 E CA 0.548 56.921 56.400 -0.046 0.000 0.876 188 E CB -0.123 29.601 29.700 0.041 0.000 0.843 188 E HN 0.596 nan 8.360 nan 0.000 0.530 189 R N -0.135 120.316 120.500 -0.083 0.000 2.312 189 R HA 0.110 4.450 4.340 0.000 0.000 0.205 189 R C 0.454 176.472 176.300 -0.470 0.000 0.904 189 R CA 0.278 56.228 56.100 -0.250 0.000 1.052 189 R CB 0.535 30.664 30.300 -0.284 0.000 1.014 189 R HN 0.186 nan 8.270 nan 0.000 0.503 190 H N -1.399 117.628 119.070 -0.072 0.000 2.834 190 H HA 0.197 4.753 4.556 0.000 0.000 0.369 190 H C 0.006 175.259 175.328 -0.126 0.000 1.174 190 H CA -0.612 55.358 56.048 -0.131 0.000 1.165 190 H CB 2.156 31.791 29.762 -0.213 0.000 1.820 190 H HN -0.056 nan 8.280 nan 0.000 0.558 191 N N 0.077 118.747 118.700 -0.049 0.000 2.672 191 N HA -0.074 4.666 4.740 0.000 0.000 0.229 191 N C 0.027 175.493 175.510 -0.074 0.000 1.043 191 N CA 0.220 53.250 53.050 -0.034 0.000 0.932 191 N CB 0.738 39.202 38.487 -0.039 0.000 1.500 191 N HN 0.396 nan 8.380 nan 0.000 0.445 192 S N 0.008 115.565 115.700 -0.238 0.000 2.442 192 S HA 0.387 4.857 4.470 0.000 0.000 0.297 192 S C -1.396 172.891 174.600 -0.521 0.000 1.131 192 S CA -0.619 57.424 58.200 -0.262 0.000 1.092 192 S CB 0.456 63.554 63.200 -0.169 0.000 0.998 192 S HN 0.218 nan 8.310 nan 0.000 0.478 193 Y N 2.111 122.159 120.300 -0.420 0.000 2.364 193 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 193 Y C 0.506 176.309 175.900 -0.163 0.000 0.975 193 Y CA -0.687 57.234 58.100 -0.299 0.000 1.089 193 Y CB 2.603 40.782 38.460 -0.468 0.000 1.192 193 Y HN 0.618 nan 8.280 nan 0.000 0.454 194 T N 2.842 117.451 114.554 0.092 0.000 2.886 194 T HA 0.438 4.788 4.350 0.000 0.000 0.292 194 T C -1.026 173.570 174.700 -0.175 0.000 1.012 194 T CA -0.717 61.373 62.100 -0.016 0.000 0.982 194 T CB 0.584 69.413 68.868 -0.065 0.000 1.018 194 T HN 0.791 nan 8.240 nan 0.000 0.451 195 c N 2.367 120.714 118.600 -0.423 0.000 2.382 195 c HA 0.830 5.400 4.570 0.000 0.000 0.327 195 c C -0.421 173.416 174.090 -0.421 0.000 1.250 195 c CA -0.772 55.092 56.329 -0.776 0.000 1.707 195 c CB 0.336 42.079 42.510 -1.278 0.000 2.272 195 c HN 0.908 nan 8.230 nan 0.000 0.506 196 E N 2.060 122.036 120.200 -0.374 0.000 2.216 196 E HA 0.577 4.927 4.350 0.000 0.000 0.260 196 E C -0.661 175.812 176.600 -0.212 0.000 0.880 196 E CA -0.304 55.959 56.400 -0.228 0.000 0.765 196 E CB 2.091 31.694 29.700 -0.160 0.000 1.174 196 E HN 0.969 nan 8.360 nan 0.000 0.417 197 A N 2.827 125.539 122.820 -0.179 0.000 2.276 197 A HA 0.497 4.817 4.320 0.000 0.000 0.316 197 A C -0.153 177.368 177.584 -0.105 0.000 1.229 197 A CA -0.395 51.542 52.037 -0.167 0.000 0.851 197 A CB 0.966 19.851 19.000 -0.192 0.000 1.165 197 A HN 0.453 nan 8.150 nan 0.000 0.513 198 T N 3.220 117.724 114.554 -0.084 0.000 2.771 198 T HA 0.537 4.887 4.350 0.000 0.000 0.281 198 T C -0.656 174.046 174.700 0.003 0.000 0.982 198 T CA -0.007 62.069 62.100 -0.039 0.000 0.978 198 T CB 0.207 69.049 68.868 -0.043 0.000 0.930 198 T HN 0.716 nan 8.240 nan 0.000 0.447 199 H N 1.691 120.701 119.070 -0.100 0.000 3.046 199 H HA 0.276 4.832 4.556 0.000 0.000 0.361 199 H C 0.680 175.982 175.328 -0.043 0.000 1.235 199 H CA -0.639 55.352 56.048 -0.095 0.000 1.146 199 H CB 1.946 31.630 29.762 -0.131 0.000 1.859 199 H HN 0.601 nan 8.280 nan 0.000 0.548 200 K N 0.910 121.017 120.400 -0.489 0.000 2.160 200 K HA -0.134 4.186 4.320 0.000 0.000 0.206 200 K C 1.294 177.859 176.600 -0.058 0.000 1.047 200 K CA 2.260 58.394 56.287 -0.255 0.000 0.930 200 K CB -0.060 32.246 32.500 -0.322 0.000 0.720 200 K HN 0.613 nan 8.250 nan 0.000 0.450 201 T N -2.211 112.398 114.554 0.093 0.000 3.113 201 T HA 0.016 4.366 4.350 0.000 0.000 0.263 201 T C 0.677 175.439 174.700 0.104 0.000 1.143 201 T CA 0.229 62.426 62.100 0.162 0.000 1.090 201 T CB 0.122 69.159 68.868 0.282 0.000 0.922 201 T HN 0.069 nan 8.240 nan 0.000 0.521 202 S N -0.800 114.947 115.700 0.078 0.000 2.575 202 S HA 0.450 4.920 4.470 0.000 0.000 0.278 202 S C 0.856 175.466 174.600 0.018 0.000 1.139 202 S CA -0.605 57.621 58.200 0.043 0.000 0.954 202 S CB 1.756 64.980 63.200 0.041 0.000 1.054 202 S HN 0.197 nan 8.310 nan 0.000 0.483 203 T N 2.535 117.095 114.554 0.010 0.000 2.737 203 T HA 0.006 4.356 4.350 0.000 0.000 0.265 203 T C 1.073 175.770 174.700 -0.005 0.000 1.038 203 T CA 1.412 63.512 62.100 0.000 0.000 1.144 203 T CB -0.328 68.540 68.868 0.001 0.000 0.866 203 T HN 0.823 nan 8.240 nan 0.000 0.434 204 S N 2.000 117.698 115.700 -0.005 0.000 2.610 204 S HA 0.433 4.903 4.470 0.000 0.000 0.273 204 S C -2.961 171.629 174.600 -0.016 0.000 1.274 204 S CA -1.613 56.580 58.200 -0.012 0.000 1.023 204 S CB 0.852 64.046 63.200 -0.011 0.000 0.962 204 S HN -0.028 nan 8.310 nan 0.000 0.523 205 P HA 0.277 nan 4.420 nan 0.000 0.271 205 P C -0.873 176.400 177.300 -0.045 0.000 1.216 205 P CA -0.251 62.824 63.100 -0.042 0.000 0.776 205 P CB 0.118 31.785 31.700 -0.055 0.000 0.881 206 I N 3.278 123.817 120.570 -0.053 0.000 2.363 206 I HA 0.186 4.356 4.170 0.000 0.000 0.292 206 I C 0.502 176.568 176.117 -0.085 0.000 1.075 206 I CA -0.238 61.028 61.300 -0.057 0.000 1.333 206 I CB 0.406 38.372 38.000 -0.056 0.000 1.415 206 I HN 0.094 nan 8.210 nan 0.000 0.502 207 V N 5.112 124.981 119.914 -0.075 0.000 2.604 207 V HA 0.687 4.807 4.120 0.000 0.000 0.305 207 V C -0.708 175.340 176.094 -0.076 0.000 1.043 207 V CA -0.598 61.645 62.300 -0.094 0.000 0.888 207 V CB 1.950 33.722 31.823 -0.085 0.000 0.995 207 V HN 0.515 nan 8.190 nan 0.000 0.429 208 K N 2.938 123.283 120.400 -0.091 0.000 2.318 208 K HA 0.805 5.125 4.320 0.000 0.000 0.249 208 K C -0.714 175.875 176.600 -0.018 0.000 0.942 208 K CA -0.383 55.874 56.287 -0.050 0.000 0.808 208 K CB 1.990 34.455 32.500 -0.058 0.000 1.189 208 K HN 0.997 nan 8.250 nan 0.000 0.428 209 S N 1.462 117.188 115.700 0.044 0.000 2.607 209 S HA 0.839 5.309 4.470 0.000 0.000 0.273 209 S C -1.792 172.936 174.600 0.214 0.000 1.148 209 S CA -0.778 57.469 58.200 0.079 0.000 0.833 209 S CB 0.789 63.995 63.200 0.009 0.000 1.130 209 S HN 0.482 nan 8.310 nan 0.000 0.470 210 F N 0.401 120.411 119.950 0.101 0.000 2.654 210 F HA 0.652 5.179 4.527 0.000 0.000 0.308 210 F C -1.370 174.522 175.800 0.153 0.000 1.108 210 F CA -0.968 57.093 58.000 0.102 0.000 0.957 210 F CB 0.832 39.886 39.000 0.089 0.000 1.309 210 F HN 0.559 nan 8.300 nan 0.000 0.446 211 N N 2.284 121.126 118.700 0.237 0.000 2.419 211 N HA 0.338 5.078 4.740 0.000 0.000 0.277 211 N C 0.591 176.289 175.510 0.314 0.000 1.006 211 N CA -0.979 52.158 53.050 0.145 0.000 0.923 211 N CB 2.034 40.578 38.487 0.095 0.000 1.140 211 N HN 0.718 nan 8.380 nan 0.000 0.488 212 R N 2.245 122.897 120.500 0.253 0.000 2.096 212 R HA -0.132 4.208 4.340 0.000 0.000 0.235 212 R C 0.243 176.647 176.300 0.174 0.000 1.127 212 R CA 1.654 57.923 56.100 0.281 0.000 0.968 212 R CB -0.116 30.223 30.300 0.065 0.000 0.861 212 R HN 0.782 nan 8.270 nan 0.000 0.440 213 N N 0.000 118.768 118.700 0.113 0.000 1.763 213 N HA 0.000 4.740 4.740 0.000 0.000 0.220 213 N CA 0.000 nan 53.050 nan 0.000 0.885 213 N CB 0.000 nan 38.487 nan 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667