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 3g2e_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKYQLRFGGE XXXGVITAGE ILAEAAIKEG RQAFKASTYT SQVRGGPTKV DATA SEQUENCE DIIIDDKEIL FPYAVEGEVD FMLSTADKGY KGFRGGVKEG GIIVVEPNLV DATA SEQUENCE HPESEDYKKW QIFEIPIITI AKDEVGNVAT QSVVALAIAA YMSKCIDLDV DATA SEQUENCE LKETMLHMVP AKTRDANAKA FDLGVKYATQ AKPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.630 176.870 -0.400 0.000 1.165 1 L CA 0.000 54.645 54.840 -0.325 0.000 0.813 1 L CB 0.000 41.712 42.059 -0.579 0.000 0.961 2 K N 2.840 123.059 120.400 -0.302 0.000 2.276 2 K HA 0.502 4.823 4.320 0.001 0.000 0.285 2 K C -1.437 174.992 176.600 -0.285 0.000 1.062 2 K CA -0.244 55.936 56.287 -0.179 0.000 0.918 2 K CB 0.491 32.965 32.500 -0.043 0.000 1.055 2 K HN 0.476 nan 8.250 nan 0.000 0.477 3 Y N 2.469 122.802 120.300 0.056 0.000 2.360 3 Y HA 0.230 4.780 4.550 0.001 0.000 0.337 3 Y C -0.138 175.813 175.900 0.085 0.000 1.039 3 Y CA -0.577 57.559 58.100 0.060 0.000 1.109 3 Y CB 1.833 40.317 38.460 0.039 0.000 1.201 3 Y HN 0.425 nan 8.280 nan 0.000 0.458 4 Q N 4.011 123.950 119.800 0.231 0.000 2.309 4 Q HA 0.593 4.934 4.340 0.001 0.000 0.270 4 Q C -1.725 174.391 176.000 0.194 0.000 1.023 4 Q CA -0.822 55.096 55.803 0.193 0.000 0.758 4 Q CB 2.194 31.025 28.738 0.155 0.000 1.247 4 Q HN 0.521 nan 8.270 nan 0.000 0.455 5 L N 1.902 123.245 121.223 0.199 0.000 2.365 5 L HA 0.590 4.931 4.340 0.001 0.000 0.273 5 L C -0.501 176.435 176.870 0.111 0.000 1.000 5 L CA -0.483 54.463 54.840 0.175 0.000 0.819 5 L CB 1.956 44.136 42.059 0.203 0.000 1.284 5 L HN 0.448 nan 8.230 nan 0.000 0.418 6 R N 2.064 122.525 120.500 -0.065 0.000 2.437 6 R HA 0.677 5.018 4.340 0.001 0.000 0.310 6 R C -1.719 174.441 176.300 -0.234 0.000 0.955 6 R CA -0.351 55.708 56.100 -0.068 0.000 0.851 6 R CB 0.848 31.084 30.300 -0.107 0.000 1.161 6 R HN 0.438 nan 8.270 nan 0.000 0.446 7 F N 2.186 122.144 119.950 0.013 0.000 2.467 7 F HA 0.585 5.112 4.527 0.001 0.000 0.336 7 F C 0.739 176.538 175.800 -0.000 0.000 1.123 7 F CA -0.713 57.304 58.000 0.028 0.000 0.964 7 F CB 2.575 41.607 39.000 0.052 0.000 1.136 7 F HN 0.633 nan 8.300 nan 0.000 0.447 8 G N 0.860 109.762 108.800 0.171 0.000 2.617 8 G HA2 0.646 4.606 3.960 0.001 0.000 0.306 8 G HA3 0.646 4.606 3.960 0.001 0.000 0.306 8 G C -0.796 174.189 174.900 0.143 0.000 1.360 8 G CA -0.599 44.593 45.100 0.153 0.000 0.983 8 G HN 0.982 nan 8.290 nan 0.000 0.496 9 G N 0.251 109.131 108.800 0.132 0.000 2.896 9 G HA2 0.731 4.692 3.960 0.001 0.000 0.247 9 G HA3 0.731 4.692 3.960 0.001 0.000 0.247 9 G C -1.078 173.876 174.900 0.090 0.000 1.187 9 G CA -0.473 44.687 45.100 0.099 0.000 0.837 9 G HN 0.616 nan 8.290 nan 0.000 0.559 15 V N 1.927 121.872 119.914 0.051 0.000 2.515 15 V HA -0.008 4.112 4.120 0.001 0.000 0.250 15 V C 2.479 178.581 176.094 0.013 0.000 1.058 15 V CA 2.135 64.494 62.300 0.099 0.000 1.064 15 V CB -0.573 31.361 31.823 0.184 0.000 0.675 15 V HN 0.423 nan 8.190 nan 0.000 0.461 16 I N 1.402 121.967 120.570 -0.008 0.000 2.142 16 I HA -0.187 3.983 4.170 0.001 0.000 0.240 16 I C 2.693 178.701 176.117 -0.182 0.000 1.078 16 I CA 2.357 63.612 61.300 -0.076 0.000 1.343 16 I CB -2.076 35.910 38.000 -0.023 0.000 1.046 16 I HN 0.351 nan 8.210 nan 0.000 0.405 17 T N 1.572 116.055 114.554 -0.117 0.000 2.737 17 T HA -0.208 4.142 4.350 0.001 0.000 0.269 17 T C 2.047 176.636 174.700 -0.185 0.000 1.040 17 T CA 1.621 63.650 62.100 -0.118 0.000 1.142 17 T CB -0.449 68.383 68.868 -0.060 0.000 0.861 17 T HN 0.477 nan 8.240 nan 0.000 0.456 18 A N 1.509 124.192 122.820 -0.228 0.000 1.892 18 A HA -0.002 4.318 4.320 0.001 0.000 0.218 18 A C 2.675 179.918 177.584 -0.569 0.000 1.188 18 A CA 2.068 53.935 52.037 -0.284 0.000 0.631 18 A CB -1.473 17.428 19.000 -0.164 0.000 0.822 18 A HN 0.535 nan 8.150 nan 0.000 0.447 19 G N 0.239 108.398 108.800 -1.069 0.000 2.418 19 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 19 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 19 G C 1.464 176.143 174.900 -0.370 0.000 1.158 19 G CA 1.188 45.662 45.100 -1.044 0.000 0.771 19 G HN 0.833 nan 8.290 nan 0.000 0.545 20 E N 0.297 120.339 120.200 -0.264 0.000 2.107 20 E HA -0.034 4.317 4.350 0.001 0.000 0.191 20 E C 2.415 178.956 176.600 -0.098 0.000 0.982 20 E CA 0.581 56.900 56.400 -0.135 0.000 0.809 20 E CB -0.422 29.219 29.700 -0.098 0.000 0.756 20 E HN 0.471 nan 8.360 nan 0.000 0.459 21 I N 0.968 121.478 120.570 -0.100 0.000 2.163 21 I HA -0.271 3.900 4.170 0.001 0.000 0.243 21 I C 2.640 178.734 176.117 -0.038 0.000 1.085 21 I CA 0.852 62.120 61.300 -0.053 0.000 1.347 21 I CB -0.312 37.670 38.000 -0.030 0.000 1.044 21 I HN 0.157 nan 8.210 nan 0.000 0.408 22 L N 1.224 122.416 121.223 -0.051 0.000 2.012 22 L HA -0.183 4.158 4.340 0.001 0.000 0.210 22 L C 2.581 179.441 176.870 -0.017 0.000 1.073 22 L CA 2.243 57.077 54.840 -0.011 0.000 0.748 22 L CB -0.839 41.236 42.059 0.025 0.000 0.891 22 L HN 0.204 nan 8.230 nan 0.000 0.431 23 A N -0.919 121.881 122.820 -0.032 0.000 1.902 23 A HA -0.273 4.047 4.320 0.001 0.000 0.217 23 A C 2.342 179.898 177.584 -0.046 0.000 1.181 23 A CA 1.819 53.836 52.037 -0.033 0.000 0.623 23 A CB -0.751 18.229 19.000 -0.034 0.000 0.818 23 A HN 0.633 nan 8.150 nan 0.000 0.443 24 E N -0.203 119.970 120.200 -0.044 0.000 2.106 24 E HA -0.068 4.283 4.350 0.001 0.000 0.192 24 E C 2.081 178.660 176.600 -0.036 0.000 0.984 24 E CA 0.938 57.312 56.400 -0.042 0.000 0.806 24 E CB -0.258 29.420 29.700 -0.036 0.000 0.750 24 E HN 0.522 nan 8.360 nan 0.000 0.458 25 A N 1.255 124.059 122.820 -0.026 0.000 1.902 25 A HA -0.106 4.214 4.320 0.001 0.000 0.217 25 A C 2.413 179.982 177.584 -0.026 0.000 1.181 25 A CA 1.769 53.794 52.037 -0.020 0.000 0.623 25 A CB -0.812 18.183 19.000 -0.007 0.000 0.818 25 A HN 0.421 nan 8.150 nan 0.000 0.443 26 A N -0.088 122.713 122.820 -0.031 0.000 1.902 26 A HA -0.090 4.231 4.320 0.001 0.000 0.217 26 A C 2.121 179.678 177.584 -0.045 0.000 1.181 26 A CA 1.563 53.579 52.037 -0.035 0.000 0.623 26 A CB -0.591 18.389 19.000 -0.032 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 I N -0.677 119.858 120.570 -0.058 0.000 2.252 27 I HA -0.241 3.930 4.170 0.001 0.000 0.245 27 I C 2.507 178.593 176.117 -0.053 0.000 1.102 27 I CA 1.784 63.042 61.300 -0.070 0.000 1.385 27 I CB -0.229 37.721 38.000 -0.084 0.000 1.064 27 I HN 0.373 nan 8.210 nan 0.000 0.414 28 K N 1.617 121.990 120.400 -0.044 0.000 2.103 28 K HA -0.225 4.096 4.320 0.001 0.000 0.207 28 K C 1.815 178.395 176.600 -0.033 0.000 1.048 28 K CA 1.827 58.091 56.287 -0.038 0.000 0.930 28 K CB -0.034 32.445 32.500 -0.034 0.000 0.716 28 K HN 0.516 nan 8.250 nan 0.000 0.444 29 E N -1.328 118.855 120.200 -0.029 0.000 2.502 29 E HA 0.046 4.397 4.350 0.001 0.000 0.194 29 E C 0.804 177.390 176.600 -0.022 0.000 1.062 29 E CA 0.539 56.925 56.400 -0.023 0.000 0.867 29 E CB 0.356 30.046 29.700 -0.018 0.000 0.888 29 E HN 0.416 nan 8.360 nan 0.000 0.510 30 G N 1.024 109.807 108.800 -0.029 0.000 2.168 30 G HA2 -0.222 3.738 3.960 0.001 0.000 0.197 30 G HA3 -0.222 3.738 3.960 0.001 0.000 0.197 30 G C 0.152 175.034 174.900 -0.030 0.000 0.997 30 G CA -0.189 44.894 45.100 -0.028 0.000 0.658 30 G HN 0.161 nan 8.290 nan 0.000 0.513 31 R N -0.226 120.254 120.500 -0.034 0.000 2.549 31 R HA 0.559 4.900 4.340 0.001 0.000 0.259 31 R C -0.107 176.146 176.300 -0.077 0.000 1.095 31 R CA -0.691 55.388 56.100 -0.035 0.000 1.148 31 R CB 0.403 30.696 30.300 -0.011 0.000 1.181 31 R HN 0.159 nan 8.270 nan 0.000 0.571 32 Q N 0.157 119.901 119.800 -0.093 0.000 2.243 32 Q HA 0.543 4.884 4.340 0.001 0.000 0.252 32 Q C -0.937 174.918 176.000 -0.242 0.000 0.909 32 Q CA -0.302 55.381 55.803 -0.200 0.000 0.922 32 Q CB 2.064 30.697 28.738 -0.176 0.000 1.215 32 Q HN 0.643 nan 8.270 nan 0.000 0.427 33 A N 2.420 124.993 122.820 -0.412 0.000 2.547 33 A HA 0.788 5.109 4.320 0.001 0.000 0.297 33 A C -1.610 175.650 177.584 -0.540 0.000 1.056 33 A CA -0.562 51.276 52.037 -0.333 0.000 0.688 33 A CB 1.134 20.049 19.000 -0.142 0.000 1.282 33 A HN 0.476 nan 8.150 nan 0.000 0.400 34 F N 0.578 120.512 119.950 -0.028 0.000 2.577 34 F HA 0.667 5.194 4.527 0.001 0.000 0.318 34 F C 0.252 176.016 175.800 -0.060 0.000 1.065 34 F CA -0.627 57.331 58.000 -0.069 0.000 0.929 34 F CB 2.523 41.449 39.000 -0.124 0.000 1.237 34 F HN 0.568 nan 8.300 nan 0.000 0.468 35 K N 1.702 122.192 120.400 0.150 0.000 2.323 35 K HA 0.860 5.180 4.320 0.001 0.000 0.259 35 K C -1.493 175.108 176.600 0.001 0.000 0.947 35 K CA -0.524 55.799 56.287 0.060 0.000 0.819 35 K CB 1.474 33.990 32.500 0.026 0.000 1.109 35 K HN 0.774 nan 8.250 nan 0.000 0.429 36 A N 2.763 125.579 122.820 -0.007 0.000 2.330 36 A HA 0.686 5.007 4.320 0.001 0.000 0.327 36 A C -0.988 176.613 177.584 0.029 0.000 1.155 36 A CA -0.604 51.418 52.037 -0.026 0.000 0.803 36 A CB 1.466 20.458 19.000 -0.014 0.000 1.208 36 A HN 0.707 nan 8.150 nan 0.000 0.477 37 S N -0.343 115.389 115.700 0.053 0.000 2.704 37 S HA 0.888 5.359 4.470 0.001 0.000 0.296 37 S C -0.436 174.200 174.600 0.061 0.000 1.138 37 S CA -0.566 57.663 58.200 0.048 0.000 0.875 37 S CB 1.970 65.210 63.200 0.067 0.000 1.151 37 S HN 1.029 nan 8.310 nan 0.000 0.500 38 T N 0.833 115.419 114.554 0.053 0.000 2.889 38 T HA 0.713 5.063 4.350 0.001 0.000 0.315 38 T C -2.131 172.637 174.700 0.112 0.000 1.291 38 T CA -0.582 61.521 62.100 0.005 0.000 1.028 38 T CB 0.942 69.771 68.868 -0.065 0.000 1.235 38 T HN 0.664 nan 8.240 nan 0.000 0.491 39 Y N -0.559 119.762 120.300 0.036 0.000 2.689 39 Y HA 0.871 5.422 4.550 0.001 0.000 0.333 39 Y C -0.425 175.501 175.900 0.042 0.000 1.190 39 Y CA -0.973 57.151 58.100 0.039 0.000 1.063 39 Y CB 1.443 39.919 38.460 0.028 0.000 1.294 39 Y HN 0.666 nan 8.280 nan 0.000 0.466 40 T N -0.211 114.487 114.554 0.240 0.000 2.838 40 T HA 0.423 4.773 4.350 0.001 0.000 0.292 40 T C -0.702 174.110 174.700 0.188 0.000 1.113 40 T CA -0.372 61.802 62.100 0.123 0.000 1.008 40 T CB 0.986 69.897 68.868 0.072 0.000 1.259 40 T HN 1.050 nan 8.240 nan 0.000 0.520 41 S N 2.190 117.957 115.700 0.113 0.000 3.697 41 S HA 0.368 4.839 4.470 0.001 0.000 0.207 41 S C 0.026 174.669 174.600 0.071 0.000 1.459 41 S CA -0.666 57.595 58.200 0.102 0.000 1.122 41 S CB -0.980 62.262 63.200 0.069 0.000 1.311 41 S HN 0.714 nan 8.310 nan 0.000 0.487 42 Q N -0.923 118.922 119.800 0.076 0.000 2.456 42 Q HA 0.542 4.883 4.340 0.001 0.000 0.284 42 Q C 0.447 176.475 176.000 0.046 0.000 1.061 42 Q CA -1.093 54.741 55.803 0.051 0.000 0.799 42 Q CB 1.564 30.328 28.738 0.044 0.000 1.445 42 Q HN 0.211 nan 8.270 nan 0.000 0.411 43 V N -2.125 117.807 119.914 0.031 0.000 2.719 43 V HA 0.152 4.272 4.120 0.001 0.000 0.252 43 V C 0.883 176.991 176.094 0.024 0.000 1.065 43 V CA 0.638 62.952 62.300 0.022 0.000 1.086 43 V CB -0.426 31.405 31.823 0.014 0.000 0.700 43 V HN 0.638 nan 8.190 nan 0.000 0.467 44 R N 1.828 122.345 120.500 0.029 0.000 2.441 44 R HA 0.461 4.802 4.340 0.001 0.000 0.284 44 R C 0.460 176.783 176.300 0.039 0.000 1.070 44 R CA 0.553 56.670 56.100 0.029 0.000 1.047 44 R CB 1.302 31.617 30.300 0.025 0.000 1.016 44 R HN 0.530 nan 8.270 nan 0.000 0.477 45 G N 0.967 109.790 108.800 0.037 0.000 2.378 45 G HA2 0.379 4.340 3.960 0.001 0.000 0.255 45 G HA3 0.379 4.340 3.960 0.001 0.000 0.255 45 G C 0.174 175.103 174.900 0.049 0.000 1.270 45 G CA -0.081 45.047 45.100 0.047 0.000 0.876 45 G HN 0.646 nan 8.290 nan 0.000 0.521 46 G N 2.278 111.114 108.800 0.061 0.000 3.247 46 G HA2 0.741 4.702 3.960 0.001 0.000 0.163 46 G HA3 0.741 4.702 3.960 0.001 0.000 0.163 46 G C -2.285 172.659 174.900 0.073 0.000 1.206 46 G CA -0.829 44.305 45.100 0.058 0.000 0.918 46 G HN 0.629 nan 8.290 nan 0.000 0.625 47 P HA 0.202 nan 4.420 nan 0.000 0.266 47 P C -0.283 177.116 177.300 0.165 0.000 1.195 47 P CA 0.320 63.491 63.100 0.119 0.000 0.768 47 P CB 0.648 32.416 31.700 0.113 0.000 0.838 48 T N -0.426 114.223 114.554 0.158 0.000 2.888 48 T HA 0.628 4.979 4.350 0.001 0.000 0.284 48 T C -0.558 174.216 174.700 0.123 0.000 1.017 48 T CA -0.903 61.274 62.100 0.128 0.000 1.022 48 T CB 2.189 71.109 68.868 0.087 0.000 1.013 48 T HN 0.501 nan 8.240 nan 0.000 0.465 49 K N 1.736 122.143 120.400 0.011 0.000 2.525 49 K HA 0.604 4.925 4.320 0.001 0.000 0.254 49 K C -2.215 174.331 176.600 -0.090 0.000 0.934 49 K CA -0.804 55.409 56.287 -0.124 0.000 0.802 49 K CB 2.624 34.740 32.500 -0.640 0.000 1.295 49 K HN 0.558 nan 8.250 nan 0.000 0.433 50 V N 3.298 123.213 119.914 0.003 0.000 2.588 50 V HA 0.325 4.445 4.120 0.001 0.000 0.304 50 V C -1.146 175.018 176.094 0.117 0.000 1.042 50 V CA -0.823 61.500 62.300 0.038 0.000 0.877 50 V CB 2.067 33.910 31.823 0.033 0.000 0.996 50 V HN 0.794 nan 8.190 nan 0.000 0.425 51 D N 4.691 125.138 120.400 0.079 0.000 2.177 51 D HA 0.500 5.141 4.640 0.001 0.000 0.247 51 D C -0.610 175.784 176.300 0.158 0.000 1.063 51 D CA -0.188 53.888 54.000 0.126 0.000 0.867 51 D CB 2.075 42.918 40.800 0.072 0.000 1.168 51 D HN 0.147 nan 8.370 nan 0.000 0.445 52 I N 2.839 123.546 120.570 0.229 0.000 2.436 52 I HA 0.358 4.529 4.170 0.001 0.000 0.289 52 I C -0.250 175.981 176.117 0.190 0.000 1.010 52 I CA -0.665 60.756 61.300 0.201 0.000 1.098 52 I CB 1.274 39.428 38.000 0.257 0.000 1.266 52 I HN 0.156 nan 8.210 nan 0.000 0.434 53 I N 7.437 128.105 120.570 0.164 0.000 2.406 53 I HA 0.483 4.654 4.170 0.001 0.000 0.290 53 I C -0.120 176.078 176.117 0.136 0.000 0.999 53 I CA -0.095 61.309 61.300 0.173 0.000 1.124 53 I CB 1.676 39.792 38.000 0.193 0.000 1.289 53 I HN 0.297 nan 8.210 nan 0.000 0.441 54 I N 5.064 125.729 120.570 0.158 0.000 2.545 54 I HA 0.564 4.734 4.170 0.001 0.000 0.292 54 I C -1.069 175.145 176.117 0.162 0.000 1.040 54 I CA -0.500 60.878 61.300 0.130 0.000 1.068 54 I CB 2.165 40.254 38.000 0.148 0.000 1.251 54 I HN 0.455 nan 8.210 nan 0.000 0.424 55 D N 2.799 123.255 120.400 0.092 0.000 2.622 55 D HA 0.173 4.814 4.640 0.001 0.000 0.255 55 D C -0.906 175.422 176.300 0.046 0.000 1.246 55 D CA -0.325 53.722 54.000 0.079 0.000 0.795 55 D CB 2.127 42.963 40.800 0.059 0.000 1.369 55 D HN 0.623 nan 8.370 nan 0.000 0.425 56 D N -0.095 120.332 120.400 0.044 0.000 2.342 56 D HA 0.116 4.757 4.640 0.001 0.000 0.221 56 D C 0.171 176.481 176.300 0.016 0.000 1.101 56 D CA 0.151 54.167 54.000 0.026 0.000 0.837 56 D CB 0.014 40.834 40.800 0.034 0.000 0.938 56 D HN 0.383 nan 8.370 nan 0.000 0.508 57 K N -1.047 119.365 120.400 0.021 0.000 2.349 57 K HA 0.404 4.725 4.320 0.001 0.000 0.243 57 K C -0.325 176.297 176.600 0.036 0.000 1.058 57 K CA -1.066 55.236 56.287 0.025 0.000 0.871 57 K CB 1.288 33.805 32.500 0.028 0.000 1.337 57 K HN -0.139 nan 8.250 nan 0.000 0.469 58 E N 1.175 121.404 120.200 0.048 0.000 2.480 58 E HA -0.004 4.346 4.350 0.001 0.000 0.258 58 E C -0.819 175.853 176.600 0.121 0.000 0.984 58 E CA -0.155 56.293 56.400 0.080 0.000 0.930 58 E CB 0.296 30.042 29.700 0.076 0.000 0.936 58 E HN 0.366 nan 8.360 nan 0.000 0.466 59 I N 6.173 126.864 120.570 0.201 0.000 2.337 59 I HA 0.002 4.173 4.170 0.001 0.000 0.291 59 I C 0.465 176.728 176.117 0.244 0.000 1.046 59 I CA -0.164 61.298 61.300 0.269 0.000 1.324 59 I CB 0.754 39.011 38.000 0.428 0.000 1.409 59 I HN 0.582 nan 8.210 nan 0.000 0.494 60 L N 7.203 128.534 121.223 0.180 0.000 2.667 60 L HA 0.282 4.623 4.340 0.001 0.000 0.232 60 L C -0.274 176.717 176.870 0.203 0.000 1.138 60 L CA 0.234 55.161 54.840 0.146 0.000 0.921 60 L CB -0.250 41.878 42.059 0.116 0.000 1.180 60 L HN 0.418 nan 8.230 nan 0.000 0.487 61 F N 1.713 121.665 119.950 0.004 0.000 2.617 61 F HA 0.504 5.031 4.527 0.001 0.000 0.325 61 F C -2.415 173.330 175.800 -0.092 0.000 1.179 61 F CA -2.246 55.749 58.000 -0.008 0.000 0.965 61 F CB 1.965 40.997 39.000 0.054 0.000 1.232 61 F HN -0.189 nan 8.300 nan 0.000 0.461 62 P HA 0.170 nan 4.420 nan 0.000 0.244 62 P C -1.445 175.143 177.300 -1.187 0.000 1.632 62 P CA 0.400 62.889 63.100 -1.019 0.000 0.944 62 P CB -0.304 30.663 31.700 -1.221 0.000 1.569 63 Y N -0.468 119.343 120.300 -0.816 0.000 2.638 63 Y HA 0.590 5.140 4.550 0.001 0.000 0.339 63 Y C 0.546 176.365 175.900 -0.136 0.000 1.084 63 Y CA -1.596 56.204 58.100 -0.499 0.000 1.068 63 Y CB 0.910 38.995 38.460 -0.624 0.000 1.294 63 Y HN -0.136 nan 8.280 nan 0.000 0.480 64 A N 0.747 123.679 122.820 0.187 0.000 2.462 64 A HA 0.444 4.765 4.320 0.001 0.000 0.243 64 A C -0.649 177.135 177.584 0.332 0.000 1.076 64 A CA -0.351 51.815 52.037 0.215 0.000 0.773 64 A CB -0.153 18.929 19.000 0.136 0.000 1.010 64 A HN 0.499 nan 8.150 nan 0.000 0.493 65 V N 4.199 124.286 119.914 0.289 0.000 2.389 65 V HA 0.107 4.228 4.120 0.001 0.000 0.264 65 V C 0.186 176.362 176.094 0.138 0.000 1.049 65 V CA -0.495 61.941 62.300 0.226 0.000 0.932 65 V CB 0.636 32.541 31.823 0.137 0.000 1.011 65 V HN 0.880 nan 8.190 nan 0.000 0.475 66 E N 3.771 124.040 120.200 0.115 0.000 2.480 66 E HA 0.231 4.582 4.350 0.001 0.000 0.258 66 E C 1.278 177.919 176.600 0.069 0.000 0.984 66 E CA 1.052 57.500 56.400 0.081 0.000 0.930 66 E CB 0.676 30.414 29.700 0.063 0.000 0.936 66 E HN 1.016 nan 8.360 nan 0.000 0.466 67 G N 3.712 112.561 108.800 0.082 0.000 2.213 67 G HA2 -0.310 3.651 3.960 0.001 0.000 0.236 67 G HA3 -0.310 3.651 3.960 0.001 0.000 0.236 67 G C 0.700 175.656 174.900 0.093 0.000 0.991 67 G CA 0.258 45.411 45.100 0.090 0.000 0.629 67 G HN 0.516 nan 8.290 nan 0.000 0.517 68 E N -0.318 119.935 120.200 0.089 0.000 2.562 68 E HA 0.314 4.665 4.350 0.001 0.000 0.214 68 E C 0.547 177.208 176.600 0.101 0.000 0.979 68 E CA -0.131 56.322 56.400 0.088 0.000 1.002 68 E CB 1.235 30.981 29.700 0.077 0.000 1.048 68 E HN 0.309 nan 8.360 nan 0.000 0.488 69 V N 2.946 122.919 119.914 0.100 0.000 2.540 69 V HA -0.092 4.029 4.120 0.001 0.000 0.297 69 V C 1.051 177.214 176.094 0.115 0.000 1.024 69 V CA 0.615 62.972 62.300 0.095 0.000 1.105 69 V CB 0.723 32.575 31.823 0.049 0.000 0.938 69 V HN 0.203 nan 8.190 nan 0.000 0.482 70 D N 3.047 123.536 120.400 0.148 0.000 2.194 70 D HA 0.026 4.667 4.640 0.001 0.000 0.204 70 D C 0.128 176.571 176.300 0.238 0.000 0.964 70 D CA 1.442 55.555 54.000 0.188 0.000 0.846 70 D CB 0.397 41.325 40.800 0.215 0.000 0.962 70 D HN 0.467 nan 8.370 nan 0.000 0.490 71 F N 0.330 120.287 119.950 0.012 0.000 2.615 71 F HA 0.423 4.951 4.527 0.001 0.000 0.312 71 F C -1.732 173.992 175.800 -0.128 0.000 1.119 71 F CA -1.010 56.966 58.000 -0.040 0.000 0.979 71 F CB 1.666 40.627 39.000 -0.065 0.000 1.266 71 F HN -0.349 nan 8.300 nan 0.000 0.444 72 M N 7.746 126.705 119.600 -1.068 0.000 2.457 72 M HA 0.608 5.088 4.480 0.001 0.000 0.300 72 M C -2.302 173.278 176.300 -1.199 0.000 1.141 72 M CA -0.957 53.793 55.300 -0.917 0.000 0.901 72 M CB 2.100 34.422 32.600 -0.463 0.000 1.687 72 M HN 0.784 nan 8.290 nan 0.000 0.449 73 L N 3.449 124.224 121.223 -0.746 0.000 2.333 73 L HA 0.677 5.017 4.340 0.001 0.000 0.280 73 L C -1.316 175.481 176.870 -0.122 0.000 1.004 73 L CA 0.035 54.669 54.840 -0.344 0.000 0.820 73 L CB 1.864 43.884 42.059 -0.065 0.000 1.247 73 L HN 0.769 nan 8.230 nan 0.000 0.416 74 S N 1.478 117.145 115.700 -0.056 0.000 2.594 74 S HA 0.499 4.969 4.470 0.001 0.000 0.296 74 S C 0.328 174.931 174.600 0.004 0.000 1.124 74 S CA 0.042 58.254 58.200 0.021 0.000 1.011 74 S CB 1.403 64.661 63.200 0.097 0.000 1.016 74 S HN 0.778 nan 8.310 nan 0.000 0.485 75 T N 1.093 115.664 114.554 0.028 0.000 3.084 75 T HA 0.619 4.969 4.350 0.001 0.000 0.270 75 T C 0.183 174.883 174.700 -0.000 0.000 1.008 75 T CA 0.117 62.219 62.100 0.003 0.000 0.900 75 T CB 0.307 69.187 68.868 0.021 0.000 1.084 75 T HN 0.799 nan 8.240 nan 0.000 0.538 76 A N 0.585 123.417 122.820 0.021 0.000 2.398 76 A HA 0.629 4.949 4.320 0.001 0.000 0.301 76 A C 0.455 178.057 177.584 0.029 0.000 1.041 76 A CA -0.536 51.514 52.037 0.022 0.000 0.711 76 A CB 1.498 20.527 19.000 0.048 0.000 1.240 76 A HN 0.125 nan 8.150 nan 0.000 0.420 77 D N 1.525 121.927 120.400 0.002 0.000 2.123 77 D HA -0.152 4.489 4.640 0.001 0.000 0.196 77 D C 1.618 177.953 176.300 0.058 0.000 0.992 77 D CA 1.910 55.923 54.000 0.022 0.000 0.833 77 D CB 0.232 41.046 40.800 0.024 0.000 0.954 77 D HN 0.602 nan 8.370 nan 0.000 0.455 78 K N -0.585 119.826 120.400 0.018 0.000 2.057 78 K HA -0.041 4.280 4.320 0.001 0.000 0.206 78 K C 2.194 178.726 176.600 -0.113 0.000 1.050 78 K CA 1.165 57.429 56.287 -0.037 0.000 0.935 78 K CB -0.303 32.174 32.500 -0.038 0.000 0.715 78 K HN 0.210 nan 8.250 nan 0.000 0.439 79 G N 0.248 109.019 108.800 -0.048 0.000 2.422 79 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 79 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 79 G C 1.394 176.276 174.900 -0.029 0.000 1.140 79 G CA 0.519 45.589 45.100 -0.049 0.000 0.775 79 G HN 0.312 nan 8.290 nan 0.000 0.545 80 Y N 1.502 121.756 120.300 -0.076 0.000 2.097 80 Y HA -0.093 4.457 4.550 0.001 0.000 0.282 80 Y C 2.756 178.556 175.900 -0.167 0.000 1.152 80 Y CA 2.228 60.260 58.100 -0.113 0.000 1.136 80 Y CB -0.154 38.228 38.460 -0.131 0.000 0.975 80 Y HN 0.106 nan 8.280 nan 0.000 0.498 81 K N -0.520 119.762 120.400 -0.196 0.000 2.147 81 K HA -0.086 4.235 4.320 0.001 0.000 0.205 81 K C 2.249 178.640 176.600 -0.348 0.000 1.049 81 K CA 1.043 57.171 56.287 -0.265 0.000 0.936 81 K CB -0.494 31.971 32.500 -0.059 0.000 0.722 81 K HN 0.532 nan 8.250 nan 0.000 0.446 82 G N -0.170 108.371 108.800 -0.431 0.000 2.430 82 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 82 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 82 G C 0.983 175.555 174.900 -0.546 0.000 1.146 82 G CA 0.352 45.101 45.100 -0.585 0.000 0.793 82 G HN 0.147 nan 8.290 nan 0.000 0.537 83 F N 0.208 120.024 119.950 -0.224 0.000 2.746 83 F HA 0.273 4.801 4.527 0.001 0.000 0.313 83 F C 2.389 177.994 175.800 -0.325 0.000 1.095 83 F CA -0.455 57.418 58.000 -0.213 0.000 1.224 83 F CB 0.049 38.960 39.000 -0.149 0.000 1.060 83 F HN -0.000 nan 8.300 nan 0.000 0.584 84 R N 1.197 121.454 120.500 -0.405 0.000 2.189 84 R HA -0.025 4.316 4.340 0.001 0.000 0.223 84 R C 1.917 177.853 176.300 -0.606 0.000 1.092 84 R CA 1.527 57.212 56.100 -0.691 0.000 0.989 84 R CB -1.410 28.132 30.300 -1.263 0.000 0.876 84 R HN 0.336 nan 8.270 nan 0.000 0.457 85 G N 0.504 109.122 108.800 -0.304 0.000 2.470 85 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 85 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 85 G C 1.423 176.359 174.900 0.060 0.000 1.121 85 G CA 0.615 45.705 45.100 -0.017 0.000 0.766 85 G HN 0.528 nan 8.290 nan 0.000 0.553 86 G N -0.344 108.452 108.800 -0.006 0.000 2.744 86 G HA2 0.225 4.185 3.960 0.001 0.000 0.211 86 G HA3 0.225 4.185 3.960 0.001 0.000 0.211 86 G C 0.449 175.378 174.900 0.049 0.000 1.143 86 G CA -0.013 45.111 45.100 0.039 0.000 0.788 86 G HN 0.277 nan 8.290 nan 0.000 0.534 87 V N 2.077 121.986 119.914 -0.009 0.000 2.555 87 V HA 0.155 4.275 4.120 0.001 0.000 0.286 87 V C 0.768 177.056 176.094 0.324 0.000 1.044 87 V CA -0.947 61.370 62.300 0.030 0.000 1.026 87 V CB 1.041 32.687 31.823 -0.296 0.000 0.981 87 V HN 0.555 nan 8.190 nan 0.000 0.480 88 K N 3.673 124.224 120.400 0.252 0.000 2.469 88 K HA 0.083 4.404 4.320 0.001 0.000 0.274 88 K C 0.196 176.985 176.600 0.315 0.000 0.983 88 K CA -0.348 56.082 56.287 0.238 0.000 0.974 88 K CB 0.800 33.393 32.500 0.155 0.000 0.913 88 K HN 0.749 nan 8.250 nan 0.000 0.493 89 E N 1.218 121.504 120.200 0.143 0.000 2.465 89 E HA 0.005 4.356 4.350 0.001 0.000 0.260 89 E C 0.708 177.325 176.600 0.029 0.000 0.980 89 E CA 1.042 57.418 56.400 -0.040 0.000 0.927 89 E CB -0.193 29.446 29.700 -0.101 0.000 0.934 89 E HN 0.822 nan 8.360 nan 0.000 0.459 90 G N 2.787 111.585 108.800 -0.003 0.000 2.162 90 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 90 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 90 G C 0.517 175.550 174.900 0.220 0.000 0.976 90 G CA 0.013 45.170 45.100 0.095 0.000 0.655 90 G HN 0.924 nan 8.290 nan 0.000 0.533 91 G N -0.667 108.334 108.800 0.336 0.000 2.634 91 G HA2 0.514 4.475 3.960 0.001 0.000 0.255 91 G HA3 0.514 4.475 3.960 0.001 0.000 0.255 91 G C 0.287 175.396 174.900 0.347 0.000 1.205 91 G CA -0.413 44.880 45.100 0.322 0.000 0.884 91 G HN 0.433 nan 8.290 nan 0.000 0.549 92 I N 0.491 121.239 120.570 0.297 0.000 2.365 92 I HA 0.365 4.535 4.170 0.001 0.000 0.291 92 I C 0.116 176.275 176.117 0.070 0.000 1.004 92 I CA -0.247 61.253 61.300 0.333 0.000 1.311 92 I CB 0.983 39.251 38.000 0.447 0.000 1.401 92 I HN 0.210 nan 8.210 nan 0.000 0.491 93 I N 6.085 126.715 120.570 0.101 0.000 2.466 93 I HA 0.389 4.559 4.170 0.001 0.000 0.289 93 I C -0.537 175.607 176.117 0.044 0.000 1.026 93 I CA -0.842 60.382 61.300 -0.127 0.000 1.078 93 I CB 2.471 40.425 38.000 -0.077 0.000 1.249 93 I HN 0.114 nan 8.210 nan 0.000 0.429 94 V N 6.592 126.437 119.914 -0.115 0.000 2.398 94 V HA 0.489 4.610 4.120 0.001 0.000 0.286 94 V C -0.101 175.977 176.094 -0.027 0.000 1.026 94 V CA -0.622 61.710 62.300 0.053 0.000 0.868 94 V CB 1.961 33.849 31.823 0.109 0.000 0.982 94 V HN 0.530 nan 8.190 nan 0.000 0.443 95 V N 1.911 121.820 119.914 -0.009 0.000 2.769 95 V HA 0.764 4.884 4.120 0.001 0.000 0.312 95 V C -0.403 175.654 176.094 -0.061 0.000 1.061 95 V CA -0.957 61.286 62.300 -0.095 0.000 0.931 95 V CB 2.009 33.681 31.823 -0.252 0.000 1.010 95 V HN 0.813 nan 8.190 nan 0.000 0.433 96 E N 6.466 126.614 120.200 -0.086 0.000 2.003 96 E HA 0.380 4.731 4.350 0.001 0.000 0.279 96 E C -1.746 174.784 176.600 -0.117 0.000 1.132 96 E CA -2.439 53.917 56.400 -0.075 0.000 0.888 96 E CB 1.325 30.989 29.700 -0.060 0.000 1.056 96 E HN 0.589 nan 8.360 nan 0.000 0.399 97 P HA -0.112 nan 4.420 nan 0.000 0.225 97 P C -0.016 177.265 177.300 -0.033 0.000 1.148 97 P CA 1.034 64.102 63.100 -0.054 0.000 0.779 97 P CB 0.232 31.949 31.700 0.028 0.000 0.780 98 N N -0.722 117.965 118.700 -0.021 0.000 2.494 98 N HA 0.069 4.810 4.740 0.001 0.000 0.182 98 N C 1.484 176.997 175.510 0.005 0.000 1.076 98 N CA 0.323 53.393 53.050 0.034 0.000 0.908 98 N CB -0.069 38.434 38.487 0.025 0.000 0.967 98 N HN 0.186 nan 8.380 nan 0.000 0.449 99 L N -0.700 120.425 121.223 -0.162 0.000 2.902 99 L HA 0.267 4.608 4.340 0.001 0.000 0.254 99 L C -0.470 176.143 176.870 -0.429 0.000 1.115 99 L CA 0.019 54.757 54.840 -0.171 0.000 0.947 99 L CB 1.047 43.060 42.059 -0.077 0.000 1.369 99 L HN -0.124 nan 8.230 nan 0.000 0.538 100 V N 0.306 119.842 119.914 -0.629 0.000 2.417 100 V HA 0.384 4.504 4.120 0.001 0.000 0.291 100 V C -0.837 174.754 176.094 -0.840 0.000 1.024 100 V CA -0.534 61.402 62.300 -0.607 0.000 0.861 100 V CB 1.349 32.918 31.823 -0.423 0.000 0.985 100 V HN 0.145 nan 8.190 nan 0.000 0.436 101 H N 3.603 122.582 119.070 -0.152 0.000 2.716 101 H HA 0.345 4.902 4.556 0.001 0.000 0.260 101 H C -2.733 172.520 175.328 -0.125 0.000 1.280 101 H CA -1.999 53.987 56.048 -0.103 0.000 1.506 101 H CB 1.373 31.116 29.762 -0.031 0.000 1.514 101 H HN 0.437 nan 8.280 nan 0.000 0.502 102 P HA -0.016 nan 4.420 nan 0.000 0.271 102 P C 0.555 177.803 177.300 -0.086 0.000 1.216 102 P CA -0.110 62.874 63.100 -0.192 0.000 0.776 102 P CB 1.183 32.565 31.700 -0.531 0.000 0.881 103 E N 0.901 121.093 120.200 -0.013 0.000 2.413 103 E HA -0.039 4.312 4.350 0.001 0.000 0.263 103 E C 1.333 177.891 176.600 -0.069 0.000 1.015 103 E CA 0.398 56.797 56.400 -0.000 0.000 0.916 103 E CB 0.449 30.167 29.700 0.030 0.000 0.947 103 E HN 0.475 nan 8.360 nan 0.000 0.440 104 S N 2.554 118.279 115.700 0.041 0.000 2.400 104 S HA -0.174 4.297 4.470 0.001 0.000 0.232 104 S C 1.197 175.854 174.600 0.096 0.000 1.025 104 S CA 0.890 59.182 58.200 0.153 0.000 0.993 104 S CB 0.056 63.370 63.200 0.189 0.000 0.808 104 S HN 0.400 nan 8.310 nan 0.000 0.478 105 E N 1.494 121.713 120.200 0.032 0.000 2.268 105 E HA -0.093 4.258 4.350 0.001 0.000 0.195 105 E C 1.380 177.969 176.600 -0.019 0.000 0.995 105 E CA 0.914 57.323 56.400 0.015 0.000 0.836 105 E CB -0.515 29.186 29.700 0.002 0.000 0.763 105 E HN 0.615 nan 8.360 nan 0.000 0.491 106 D N -0.032 120.342 120.400 -0.044 0.000 2.149 106 D HA -0.163 4.478 4.640 0.001 0.000 0.198 106 D C 1.564 177.875 176.300 0.018 0.000 0.990 106 D CA 0.870 54.913 54.000 0.071 0.000 0.839 106 D CB -0.375 40.458 40.800 0.056 0.000 0.948 106 D HN 0.293 nan 8.370 nan 0.000 0.460 107 Y N 0.769 121.120 120.300 0.085 0.000 2.403 107 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 107 Y C 2.141 178.057 175.900 0.027 0.000 1.143 107 Y CA 0.753 58.877 58.100 0.040 0.000 1.257 107 Y CB -0.242 38.205 38.460 -0.020 0.000 0.984 107 Y HN -0.038 nan 8.280 nan 0.000 0.550 108 K N -0.217 120.242 120.400 0.099 0.000 2.186 108 K HA -0.023 4.298 4.320 0.001 0.000 0.202 108 K C 1.896 178.427 176.600 -0.116 0.000 1.052 108 K CA 0.630 56.920 56.287 0.005 0.000 0.965 108 K CB 0.096 32.586 32.500 -0.017 0.000 0.746 108 K HN 0.180 nan 8.250 nan 0.000 0.457 109 K N -0.645 119.593 120.400 -0.270 0.000 2.137 109 K HA -0.004 4.317 4.320 0.001 0.000 0.202 109 K C 0.408 176.600 176.600 -0.680 0.000 1.052 109 K CA 0.654 56.545 56.287 -0.660 0.000 0.961 109 K CB 0.326 32.030 32.500 -1.326 0.000 0.741 109 K HN 0.059 nan 8.250 nan 0.000 0.452 110 W N 1.561 122.878 121.300 0.028 0.000 2.799 110 W HA 0.340 5.000 4.660 0.001 0.000 0.349 110 W C -0.409 176.151 176.519 0.069 0.000 1.100 110 W CA -0.770 56.605 57.345 0.050 0.000 1.174 110 W CB 0.763 30.248 29.460 0.042 0.000 1.427 110 W HN -0.100 nan 8.180 nan 0.000 0.547 111 Q N 1.902 121.900 119.800 0.331 0.000 2.361 111 Q HA 0.388 4.729 4.340 0.001 0.000 0.250 111 Q C -0.292 175.817 176.000 0.181 0.000 1.023 111 Q CA -0.048 55.867 55.803 0.187 0.000 0.915 111 Q CB 0.865 29.758 28.738 0.258 0.000 1.238 111 Q HN 0.232 nan 8.270 nan 0.000 0.451 112 I N 3.195 123.801 120.570 0.061 0.000 2.354 112 I HA 0.374 4.544 4.170 0.001 0.000 0.292 112 I C -0.639 175.450 176.117 -0.046 0.000 0.989 112 I CA -0.609 60.777 61.300 0.143 0.000 1.188 112 I CB 0.742 38.893 38.000 0.251 0.000 1.342 112 I HN 0.407 nan 8.210 nan 0.000 0.457 113 F N 3.835 123.876 119.950 0.152 0.000 2.495 113 F HA 0.407 4.934 4.527 0.001 0.000 0.327 113 F C 0.291 176.150 175.800 0.098 0.000 1.103 113 F CA -0.732 57.350 58.000 0.137 0.000 0.949 113 F CB 1.555 40.640 39.000 0.142 0.000 1.142 113 F HN 0.375 nan 8.300 nan 0.000 0.457 114 E N 4.520 124.871 120.200 0.252 0.000 2.109 114 E HA 0.547 4.898 4.350 0.001 0.000 0.278 114 E C -0.952 175.738 176.600 0.150 0.000 0.954 114 E CA -0.348 56.145 56.400 0.155 0.000 0.779 114 E CB 1.889 31.662 29.700 0.121 0.000 1.093 114 E HN 0.460 nan 8.360 nan 0.000 0.401 115 I N 4.467 125.093 120.570 0.094 0.000 2.500 115 I HA 0.208 4.378 4.170 0.001 0.000 0.286 115 I C -2.253 173.840 176.117 -0.039 0.000 1.063 115 I CA -2.382 58.945 61.300 0.044 0.000 1.062 115 I CB 2.393 40.420 38.000 0.046 0.000 1.223 115 I HN 0.266 nan 8.210 nan 0.000 0.435 116 P HA 0.212 nan 4.420 nan 0.000 0.226 116 P C 1.049 178.257 177.300 -0.153 0.000 1.783 116 P CA 0.018 63.063 63.100 -0.091 0.000 0.980 116 P CB -0.034 31.629 31.700 -0.061 0.000 1.967 117 I N 0.543 121.036 120.570 -0.129 0.000 2.145 117 I HA -0.318 3.852 4.170 0.001 0.000 0.244 117 I C 2.305 178.364 176.117 -0.096 0.000 1.075 117 I CA 1.742 62.967 61.300 -0.125 0.000 1.332 117 I CB -0.412 37.556 38.000 -0.055 0.000 1.033 117 I HN 0.110 nan 8.210 nan 0.000 0.410 118 I N -0.156 120.377 120.570 -0.061 0.000 2.252 118 I HA -0.253 3.917 4.170 0.001 0.000 0.245 118 I C 2.500 178.591 176.117 -0.043 0.000 1.102 118 I CA 1.516 62.792 61.300 -0.039 0.000 1.385 118 I CB -0.572 37.416 38.000 -0.020 0.000 1.064 118 I HN 0.226 nan 8.210 nan 0.000 0.414 119 T N 1.175 115.697 114.554 -0.053 0.000 2.746 119 T HA -0.102 4.249 4.350 0.001 0.000 0.267 119 T C 1.934 176.596 174.700 -0.063 0.000 1.039 119 T CA 1.315 63.388 62.100 -0.046 0.000 1.142 119 T CB -0.282 68.564 68.868 -0.037 0.000 0.866 119 T HN 0.224 nan 8.240 nan 0.000 0.444 120 I N 1.411 121.904 120.570 -0.128 0.000 2.163 120 I HA -0.240 3.931 4.170 0.001 0.000 0.243 120 I C 2.899 178.973 176.117 -0.072 0.000 1.085 120 I CA 1.329 62.537 61.300 -0.154 0.000 1.347 120 I CB -0.486 37.303 38.000 -0.351 0.000 1.044 120 I HN 0.208 nan 8.210 nan 0.000 0.408 121 A N 0.483 123.265 122.820 -0.063 0.000 1.855 121 A HA -0.241 4.079 4.320 0.001 0.000 0.215 121 A C 2.405 179.981 177.584 -0.013 0.000 1.191 121 A CA 1.830 53.850 52.037 -0.028 0.000 0.613 121 A CB -0.550 18.437 19.000 -0.022 0.000 0.829 121 A HN 0.315 nan 8.150 nan 0.000 0.442 122 K N -0.758 119.633 120.400 -0.015 0.000 2.002 122 K HA -0.207 4.114 4.320 0.001 0.000 0.209 122 K C 1.356 177.956 176.600 -0.001 0.000 1.048 122 K CA 1.993 58.276 56.287 -0.006 0.000 0.930 122 K CB -0.179 32.318 32.500 -0.006 0.000 0.714 122 K HN 0.423 nan 8.250 nan 0.000 0.438 123 D N -0.154 120.245 120.400 -0.002 0.000 2.214 123 D HA -0.058 4.583 4.640 0.001 0.000 0.217 123 D C 1.827 178.136 176.300 0.016 0.000 0.973 123 D CA 1.074 55.079 54.000 0.008 0.000 0.880 123 D CB -0.053 40.754 40.800 0.011 0.000 1.031 123 D HN 0.274 nan 8.370 nan 0.000 0.468 124 E N 0.152 120.364 120.200 0.019 0.000 2.107 124 E HA -0.043 4.308 4.350 0.001 0.000 0.191 124 E C 2.017 178.635 176.600 0.030 0.000 0.982 124 E CA 0.532 56.953 56.400 0.036 0.000 0.809 124 E CB 0.324 30.064 29.700 0.065 0.000 0.756 124 E HN 0.040 nan 8.360 nan 0.000 0.459 125 V N -0.377 119.549 119.914 0.020 0.000 2.725 125 V HA 0.069 4.190 4.120 0.001 0.000 0.247 125 V C 1.478 177.581 176.094 0.015 0.000 1.058 125 V CA 1.100 63.412 62.300 0.020 0.000 1.080 125 V CB 0.122 31.957 31.823 0.019 0.000 0.713 125 V HN 0.529 nan 8.190 nan 0.000 0.465 126 G N 1.360 110.167 108.800 0.011 0.000 2.132 126 G HA2 -0.232 3.728 3.960 0.001 0.000 0.228 126 G HA3 -0.232 3.728 3.960 0.001 0.000 0.228 126 G C -0.045 174.859 174.900 0.007 0.000 1.000 126 G CA 0.321 45.426 45.100 0.009 0.000 0.693 126 G HN 0.541 nan 8.290 nan 0.000 0.515 127 N N -0.664 118.040 118.700 0.006 0.000 2.812 127 N HA 0.256 4.996 4.740 0.001 0.000 0.262 127 N C 0.775 176.287 175.510 0.004 0.000 1.241 127 N CA 0.222 53.276 53.050 0.006 0.000 0.854 127 N CB 1.335 39.827 38.487 0.007 0.000 1.506 127 N HN 0.284 nan 8.380 nan 0.000 0.576 128 V N 3.279 123.194 119.914 0.002 0.000 2.568 128 V HA -0.150 3.970 4.120 0.001 0.000 0.253 128 V C 2.055 178.151 176.094 0.003 0.000 1.072 128 V CA 2.674 64.974 62.300 0.000 0.000 1.084 128 V CB -0.500 31.324 31.823 0.001 0.000 0.676 128 V HN 0.723 nan 8.190 nan 0.000 0.469 129 A N -0.024 122.799 122.820 0.005 0.000 2.019 129 A HA -0.174 4.147 4.320 0.001 0.000 0.219 129 A C 2.275 179.864 177.584 0.008 0.000 1.164 129 A CA 2.056 54.096 52.037 0.006 0.000 0.644 129 A CB -0.925 18.078 19.000 0.006 0.000 0.805 129 A HN 0.736 nan 8.150 nan 0.000 0.449 130 T N -0.872 113.687 114.554 0.010 0.000 3.227 130 T HA -0.073 4.278 4.350 0.001 0.000 0.257 130 T C 1.579 176.288 174.700 0.014 0.000 1.162 130 T CA 0.845 62.955 62.100 0.016 0.000 1.051 130 T CB -0.522 68.359 68.868 0.020 0.000 0.953 130 T HN 0.791 nan 8.240 nan 0.000 0.535 131 Q N 2.012 121.816 119.800 0.007 0.000 2.226 131 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 131 Q C 2.266 178.277 176.000 0.019 0.000 0.975 131 Q CA 1.732 57.537 55.803 0.004 0.000 0.866 131 Q CB -0.749 27.990 28.738 0.002 0.000 0.915 131 Q HN 0.692 nan 8.270 nan 0.000 0.440 132 S N 0.466 116.178 115.700 0.021 0.000 2.382 132 S HA -0.108 4.363 4.470 0.001 0.000 0.228 132 S C 1.978 176.598 174.600 0.034 0.000 1.027 132 S CA 1.151 59.364 58.200 0.021 0.000 0.991 132 S CB -0.585 62.617 63.200 0.002 0.000 0.823 132 S HN 0.256 nan 8.310 nan 0.000 0.469 133 V N 1.458 121.398 119.914 0.044 0.000 2.649 133 V HA -0.026 4.095 4.120 0.001 0.000 0.248 133 V C 2.616 178.734 176.094 0.039 0.000 1.054 133 V CA 1.057 63.407 62.300 0.082 0.000 1.073 133 V CB -0.549 31.345 31.823 0.118 0.000 0.699 133 V HN 0.421 nan 8.190 nan 0.000 0.463 134 V N 0.812 120.731 119.914 0.008 0.000 2.255 134 V HA -0.297 3.823 4.120 0.001 0.000 0.247 134 V C 2.773 178.844 176.094 -0.039 0.000 1.051 134 V CA 2.283 64.557 62.300 -0.042 0.000 1.018 134 V CB -1.193 30.599 31.823 -0.051 0.000 0.641 134 V HN 0.556 nan 8.190 nan 0.000 0.445 135 A N -0.267 122.569 122.820 0.027 0.000 1.933 135 A HA -0.205 4.116 4.320 0.001 0.000 0.218 135 A C 2.171 179.843 177.584 0.148 0.000 1.175 135 A CA 2.147 54.249 52.037 0.109 0.000 0.628 135 A CB -0.578 18.528 19.000 0.176 0.000 0.814 135 A HN 0.490 nan 8.150 nan 0.000 0.444 136 L N -0.204 121.075 121.223 0.093 0.000 1.994 136 L HA -0.073 4.268 4.340 0.001 0.000 0.208 136 L C 2.644 179.498 176.870 -0.028 0.000 1.071 136 L CA 2.405 57.302 54.840 0.096 0.000 0.745 136 L CB -0.820 41.299 42.059 0.100 0.000 0.892 136 L HN 0.316 nan 8.230 nan 0.000 0.431 137 A N -0.128 122.533 122.820 -0.264 0.000 1.877 137 A HA -0.196 4.124 4.320 0.001 0.000 0.216 137 A C 2.281 179.687 177.584 -0.298 0.000 1.186 137 A CA 2.213 53.873 52.037 -0.629 0.000 0.620 137 A CB -0.998 17.294 19.000 -1.179 0.000 0.822 137 A HN 0.554 nan 8.150 nan 0.000 0.443 138 I N -0.266 120.204 120.570 -0.168 0.000 2.163 138 I HA -0.314 3.857 4.170 0.001 0.000 0.243 138 I C 2.990 179.036 176.117 -0.120 0.000 1.085 138 I CA 1.199 62.456 61.300 -0.072 0.000 1.347 138 I CB -0.383 37.626 38.000 0.015 0.000 1.044 138 I HN 0.370 nan 8.210 nan 0.000 0.408 139 A N 0.612 123.347 122.820 -0.141 0.000 1.902 139 A HA -0.145 4.176 4.320 0.001 0.000 0.217 139 A C 2.521 179.788 177.584 -0.529 0.000 1.181 139 A CA 1.882 53.587 52.037 -0.553 0.000 0.623 139 A CB -0.806 18.128 19.000 -0.110 0.000 0.818 139 A HN 0.445 nan 8.150 nan 0.000 0.443 140 A N -1.551 121.136 122.820 -0.222 0.000 1.873 140 A HA -0.045 4.276 4.320 0.001 0.000 0.215 140 A C 2.131 179.609 177.584 -0.176 0.000 1.186 140 A CA 1.559 53.493 52.037 -0.172 0.000 0.616 140 A CB -0.855 18.123 19.000 -0.037 0.000 0.823 140 A HN 0.682 nan 8.150 nan 0.000 0.442 141 Y N 0.077 120.235 120.300 -0.237 0.000 2.070 141 Y HA -0.283 4.268 4.550 0.001 0.000 0.280 141 Y C 2.445 178.203 175.900 -0.236 0.000 1.148 141 Y CA 2.454 60.434 58.100 -0.200 0.000 1.125 141 Y CB -0.255 38.097 38.460 -0.180 0.000 0.975 141 Y HN 0.209 nan 8.280 nan 0.000 0.492 142 M N -0.074 119.404 119.600 -0.204 0.000 2.108 142 M HA -0.183 4.298 4.480 0.001 0.000 0.261 142 M C 2.387 178.476 176.300 -0.350 0.000 1.066 142 M CA 2.095 57.222 55.300 -0.288 0.000 1.107 142 M CB -1.723 30.759 32.600 -0.197 0.000 1.356 142 M HN 0.518 nan 8.290 nan 0.000 0.406 143 S N -0.621 114.773 115.700 -0.511 0.000 2.527 143 S HA -0.010 4.461 4.470 0.001 0.000 0.222 143 S C 0.845 175.318 174.600 -0.212 0.000 0.985 143 S CA 0.171 58.185 58.200 -0.309 0.000 0.921 143 S CB -0.326 62.645 63.200 -0.382 0.000 0.772 143 S HN 0.495 nan 8.310 nan 0.000 0.529 144 K N -0.276 119.950 120.400 -0.291 0.000 3.020 144 K HA -0.207 4.114 4.320 0.001 0.000 0.266 144 K C 1.132 177.506 176.600 -0.376 0.000 1.067 144 K CA 0.794 56.927 56.287 -0.256 0.000 0.780 144 K CB -3.086 29.332 32.500 -0.136 0.000 1.220 144 K HN 0.840 nan 8.250 nan 0.000 0.483 145 C N -0.866 118.084 119.300 -0.585 0.000 2.594 145 C HA 0.538 4.998 4.460 0.001 0.000 0.265 145 C C 0.988 175.620 174.990 -0.597 0.000 1.351 145 C CA -0.364 57.972 59.018 -1.136 0.000 1.744 145 C CB -0.524 26.606 27.740 -1.017 0.000 1.890 145 C HN 0.477 nan 8.230 nan 0.000 0.551 146 I N 0.093 120.479 120.570 -0.306 0.000 2.908 146 I HA 0.313 4.483 4.170 0.001 0.000 0.300 146 I C -1.616 174.456 176.117 -0.075 0.000 1.385 146 I CA -0.372 60.839 61.300 -0.150 0.000 1.004 146 I CB 1.806 39.746 38.000 -0.100 0.000 1.309 146 I HN -0.064 nan 8.210 nan 0.000 0.449 147 D N 6.628 127.008 120.400 -0.034 0.000 2.417 147 D HA 0.170 4.810 4.640 0.001 0.000 0.250 147 D C 1.170 177.493 176.300 0.038 0.000 1.166 147 D CA 0.144 54.144 54.000 -0.000 0.000 0.881 147 D CB 1.623 42.423 40.800 0.000 0.000 1.164 147 D HN 0.439 nan 8.370 nan 0.000 0.467 148 L N 1.979 123.251 121.223 0.082 0.000 2.083 148 L HA -0.220 4.121 4.340 0.001 0.000 0.209 148 L C 2.050 178.990 176.870 0.116 0.000 1.083 148 L CA 1.050 56.004 54.840 0.190 0.000 0.752 148 L CB -0.290 41.921 42.059 0.253 0.000 0.899 148 L HN 0.387 nan 8.230 nan 0.000 0.433 149 D N -0.126 120.302 120.400 0.046 0.000 2.097 149 D HA -0.154 4.487 4.640 0.001 0.000 0.197 149 D C 2.064 178.326 176.300 -0.064 0.000 0.984 149 D CA 1.127 55.114 54.000 -0.021 0.000 0.826 149 D CB -0.837 39.959 40.800 -0.007 0.000 0.973 149 D HN 0.114 nan 8.370 nan 0.000 0.460 150 V N 0.489 120.385 119.914 -0.030 0.000 2.287 150 V HA -0.217 3.903 4.120 0.001 0.000 0.248 150 V C 2.616 178.679 176.094 -0.051 0.000 1.053 150 V CA 1.642 63.923 62.300 -0.031 0.000 1.027 150 V CB -0.719 31.096 31.823 -0.014 0.000 0.646 150 V HN 0.191 nan 8.190 nan 0.000 0.447 151 L N 0.332 121.533 121.223 -0.036 0.000 2.046 151 L HA -0.159 4.182 4.340 0.001 0.000 0.208 151 L C 2.420 179.171 176.870 -0.198 0.000 1.077 151 L CA 2.195 57.017 54.840 -0.029 0.000 0.747 151 L CB -0.781 41.342 42.059 0.108 0.000 0.896 151 L HN 0.238 nan 8.230 nan 0.000 0.432 152 K N -0.733 119.390 120.400 -0.462 0.000 2.097 152 K HA -0.263 4.058 4.320 0.001 0.000 0.206 152 K C 2.111 178.452 176.600 -0.432 0.000 1.049 152 K CA 1.688 57.450 56.287 -0.875 0.000 0.933 152 K CB -0.053 31.816 32.500 -1.053 0.000 0.717 152 K HN 0.414 nan 8.250 nan 0.000 0.442 153 E N -0.096 119.946 120.200 -0.263 0.000 2.107 153 E HA -0.095 4.256 4.350 0.001 0.000 0.191 153 E C 1.593 178.134 176.600 -0.097 0.000 0.982 153 E CA 1.814 58.102 56.400 -0.187 0.000 0.809 153 E CB -0.187 29.456 29.700 -0.095 0.000 0.756 153 E HN 0.209 nan 8.360 nan 0.000 0.459 154 T N 1.477 116.013 114.554 -0.030 0.000 2.701 154 T HA -0.143 4.208 4.350 0.001 0.000 0.263 154 T C 1.688 176.390 174.700 0.004 0.000 1.040 154 T CA 1.484 63.611 62.100 0.045 0.000 1.147 154 T CB -0.322 68.555 68.868 0.013 0.000 0.865 154 T HN 0.214 nan 8.240 nan 0.000 0.426 155 M N 1.122 120.685 119.600 -0.063 0.000 2.082 155 M HA -0.098 4.383 4.480 0.001 0.000 0.258 155 M C 2.132 178.389 176.300 -0.072 0.000 1.069 155 M CA 1.767 57.034 55.300 -0.056 0.000 1.102 155 M CB -0.995 31.568 32.600 -0.062 0.000 1.336 155 M HN 0.275 nan 8.290 nan 0.000 0.404 156 L N -0.811 120.320 121.223 -0.153 0.000 2.079 156 L HA -0.268 4.073 4.340 0.001 0.000 0.210 156 L C 2.592 179.365 176.870 -0.162 0.000 1.081 156 L CA 1.074 55.807 54.840 -0.180 0.000 0.752 156 L CB -1.079 40.824 42.059 -0.259 0.000 0.896 156 L HN 0.414 nan 8.230 nan 0.000 0.433 157 H N -0.877 118.157 119.070 -0.060 0.000 2.457 157 H HA -0.095 4.461 4.556 0.001 0.000 0.294 157 H C 2.260 177.566 175.328 -0.037 0.000 1.064 157 H CA 1.323 57.344 56.048 -0.045 0.000 1.330 157 H CB 0.027 29.762 29.762 -0.045 0.000 1.395 157 H HN 0.401 nan 8.280 nan 0.000 0.541 158 M N 0.571 120.216 119.600 0.074 0.000 2.388 158 M HA -0.011 4.469 4.480 0.001 0.000 0.265 158 M C 0.896 177.205 176.300 0.014 0.000 1.088 158 M CA 0.248 55.569 55.300 0.035 0.000 1.134 158 M CB 0.487 33.096 32.600 0.016 0.000 1.384 158 M HN -0.052 nan 8.290 nan 0.000 0.447 159 V N -1.498 118.417 119.914 0.002 0.000 2.904 159 V HA 0.411 4.532 4.120 0.001 0.000 0.305 159 V C -2.497 173.595 176.094 -0.002 0.000 1.067 159 V CA -2.326 59.973 62.300 -0.003 0.000 1.044 159 V CB -0.257 31.561 31.823 -0.008 0.000 1.050 159 V HN -0.005 nan 8.190 nan 0.000 0.475 160 P HA 0.138 nan 4.420 nan 0.000 0.264 160 P C 0.741 178.038 177.300 -0.006 0.000 1.183 160 P CA 0.774 63.873 63.100 -0.002 0.000 0.763 160 P CB 0.710 32.409 31.700 -0.002 0.000 0.807 161 A N 3.894 126.711 122.820 -0.004 0.000 1.940 161 A HA -0.199 4.122 4.320 0.001 0.000 0.219 161 A C 2.195 179.772 177.584 -0.011 0.000 1.176 161 A CA 2.346 54.378 52.037 -0.009 0.000 0.631 161 A CB -1.486 17.511 19.000 -0.004 0.000 0.814 161 A HN 0.514 nan 8.150 nan 0.000 0.446 162 K N -0.511 119.885 120.400 -0.007 0.000 2.283 162 K HA -0.070 4.251 4.320 0.001 0.000 0.202 162 K C 1.891 178.487 176.600 -0.006 0.000 1.048 162 K CA 2.083 58.366 56.287 -0.006 0.000 0.948 162 K CB -1.491 31.007 32.500 -0.003 0.000 0.742 162 K HN 0.884 nan 8.250 nan 0.000 0.458 163 T N -2.892 111.658 114.554 -0.007 0.000 3.086 163 T HA 0.142 4.493 4.350 0.001 0.000 0.250 163 T C 1.880 176.574 174.700 -0.009 0.000 1.074 163 T CA 0.149 62.246 62.100 -0.005 0.000 0.988 163 T CB 0.086 68.953 68.868 -0.002 0.000 0.988 163 T HN 0.458 nan 8.240 nan 0.000 0.530 164 R N 1.374 121.862 120.500 -0.019 0.000 2.113 164 R HA -0.135 4.206 4.340 0.001 0.000 0.244 164 R C 1.910 178.195 176.300 -0.024 0.000 1.142 164 R CA 2.289 58.369 56.100 -0.033 0.000 0.953 164 R CB -0.322 29.949 30.300 -0.049 0.000 0.860 164 R HN 0.404 nan 8.270 nan 0.000 0.438 165 D N -0.157 120.234 120.400 -0.016 0.000 2.092 165 D HA -0.159 4.482 4.640 0.001 0.000 0.193 165 D C 1.786 178.089 176.300 0.005 0.000 0.994 165 D CA 1.665 55.660 54.000 -0.007 0.000 0.828 165 D CB -0.436 40.361 40.800 -0.005 0.000 0.963 165 D HN 0.313 nan 8.370 nan 0.000 0.450 166 A N 1.249 124.073 122.820 0.008 0.000 1.883 166 A HA -0.220 4.101 4.320 0.001 0.000 0.217 166 A C 2.027 179.629 177.584 0.029 0.000 1.186 166 A CA 1.587 53.634 52.037 0.017 0.000 0.624 166 A CB -0.529 18.480 19.000 0.013 0.000 0.822 166 A HN 0.157 nan 8.150 nan 0.000 0.444 167 N N 0.152 118.868 118.700 0.025 0.000 2.142 167 N HA -0.076 4.664 4.740 0.001 0.000 0.186 167 N C 1.980 177.536 175.510 0.077 0.000 1.023 167 N CA 1.389 54.467 53.050 0.047 0.000 0.852 167 N CB -0.517 37.986 38.487 0.028 0.000 0.998 167 N HN 0.463 nan 8.380 nan 0.000 0.424 168 A N 1.624 124.465 122.820 0.034 0.000 1.908 168 A HA -0.205 4.116 4.320 0.001 0.000 0.218 168 A C 2.224 179.869 177.584 0.100 0.000 1.181 168 A CA 1.650 53.710 52.037 0.038 0.000 0.627 168 A CB -0.496 18.494 19.000 -0.016 0.000 0.818 168 A HN 0.290 nan 8.150 nan 0.000 0.445 169 K N -0.500 119.943 120.400 0.071 0.000 2.025 169 K HA -0.046 4.274 4.320 0.001 0.000 0.207 169 K C 2.208 178.863 176.600 0.091 0.000 1.049 169 K CA 1.166 57.496 56.287 0.073 0.000 0.933 169 K CB -0.370 32.158 32.500 0.047 0.000 0.714 169 K HN 0.348 nan 8.250 nan 0.000 0.438 170 A N 0.797 123.668 122.820 0.085 0.000 1.917 170 A HA -0.215 4.105 4.320 0.001 0.000 0.219 170 A C 2.030 179.670 177.584 0.093 0.000 1.182 170 A CA 1.625 53.706 52.037 0.074 0.000 0.633 170 A CB -0.908 18.129 19.000 0.062 0.000 0.819 170 A HN 0.521 nan 8.150 nan 0.000 0.448 171 F N 0.980 120.933 119.950 0.005 0.000 2.075 171 F HA -0.194 4.334 4.527 0.001 0.000 0.297 171 F C 1.962 177.766 175.800 0.007 0.000 1.113 171 F CA 2.233 60.235 58.000 0.004 0.000 1.218 171 F CB -0.132 38.865 39.000 -0.005 0.000 0.984 171 F HN 0.239 nan 8.300 nan 0.000 0.472 172 D N 0.422 120.970 120.400 0.247 0.000 2.144 172 D HA -0.171 4.469 4.640 0.001 0.000 0.199 172 D C 2.459 178.785 176.300 0.043 0.000 0.984 172 D CA 1.336 55.422 54.000 0.143 0.000 0.834 172 D CB -0.541 40.333 40.800 0.124 0.000 0.955 172 D HN 0.328 nan 8.370 nan 0.000 0.465 173 L N 0.592 121.854 121.223 0.065 0.000 2.083 173 L HA -0.081 4.260 4.340 0.001 0.000 0.209 173 L C 2.579 179.515 176.870 0.110 0.000 1.083 173 L CA 1.311 56.224 54.840 0.122 0.000 0.752 173 L CB -0.731 41.418 42.059 0.150 0.000 0.899 173 L HN 0.088 nan 8.230 nan 0.000 0.433 174 G N -0.224 108.553 108.800 -0.039 0.000 2.459 174 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 174 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 174 G C 1.578 176.375 174.900 -0.171 0.000 1.183 174 G CA 1.054 46.078 45.100 -0.126 0.000 0.776 174 G HN 0.195 nan 8.290 nan 0.000 0.552 175 V N 0.964 120.718 119.914 -0.267 0.000 2.332 175 V HA -0.189 3.931 4.120 0.001 0.000 0.248 175 V C 2.680 178.575 176.094 -0.332 0.000 1.055 175 V CA 2.336 64.444 62.300 -0.321 0.000 1.038 175 V CB -0.452 31.240 31.823 -0.219 0.000 0.651 175 V HN 0.443 nan 8.190 nan 0.000 0.450 176 K N -0.858 119.439 120.400 -0.172 0.000 2.025 176 K HA -0.196 4.124 4.320 0.001 0.000 0.207 176 K C 2.229 178.716 176.600 -0.188 0.000 1.049 176 K CA 1.866 58.044 56.287 -0.181 0.000 0.933 176 K CB -0.316 32.103 32.500 -0.136 0.000 0.714 176 K HN 0.487 nan 8.250 nan 0.000 0.438 177 Y N 0.434 120.640 120.300 -0.155 0.000 2.224 177 Y HA -0.170 4.380 4.550 0.001 0.000 0.289 177 Y C 2.340 178.155 175.900 -0.142 0.000 1.146 177 Y CA 1.306 59.340 58.100 -0.109 0.000 1.182 177 Y CB -0.212 38.207 38.460 -0.067 0.000 0.983 177 Y HN 0.229 nan 8.280 nan 0.000 0.524 178 A N -0.633 122.133 122.820 -0.091 0.000 1.898 178 A HA -0.175 4.146 4.320 0.001 0.000 0.216 178 A C 2.254 179.633 177.584 -0.343 0.000 1.181 178 A CA 2.153 54.069 52.037 -0.202 0.000 0.620 178 A CB -1.152 17.710 19.000 -0.229 0.000 0.819 178 A HN 0.390 nan 8.150 nan 0.000 0.442 179 T N 0.356 114.539 114.554 -0.618 0.000 2.708 179 T HA -0.176 4.175 4.350 0.001 0.000 0.266 179 T C 1.961 176.592 174.700 -0.114 0.000 1.037 179 T CA 1.815 63.634 62.100 -0.467 0.000 1.146 179 T CB -0.274 68.324 68.868 -0.451 0.000 0.865 179 T HN 0.653 nan 8.240 nan 0.000 0.435 180 Q N 0.594 120.330 119.800 -0.108 0.000 2.378 180 Q HA 0.288 4.628 4.340 0.001 0.000 0.205 180 Q C 1.062 177.095 176.000 0.055 0.000 0.954 180 Q CA 0.003 55.783 55.803 -0.037 0.000 0.901 180 Q CB -0.072 28.603 28.738 -0.105 0.000 0.981 180 Q HN 0.460 nan 8.270 nan 0.000 0.483 181 A N 1.915 124.797 122.820 0.103 0.000 2.511 181 A HA 0.108 4.428 4.320 0.001 0.000 0.242 181 A C 0.014 177.849 177.584 0.418 0.000 1.069 181 A CA 0.209 52.403 52.037 0.261 0.000 0.763 181 A CB 0.318 19.497 19.000 0.298 0.000 1.001 181 A HN -0.042 nan 8.150 nan 0.000 0.498 182 K N 2.788 123.396 120.400 0.346 0.000 2.207 182 K HA 0.482 4.802 4.320 0.001 0.000 0.255 182 K C -2.797 173.780 176.600 -0.039 0.000 0.941 182 K CA -1.944 54.486 56.287 0.237 0.000 0.825 182 K CB 1.705 34.262 32.500 0.095 0.000 1.119 182 K HN 0.489 nan 8.250 nan 0.000 0.430 183 P HA -0.001 nan 4.420 nan 0.000 0.268 183 P C -0.124 177.019 177.300 -0.262 0.000 1.205 183 P CA 0.036 62.689 63.100 -0.746 0.000 0.771 183 P CB 0.455 31.786 31.700 -0.615 0.000 0.858 184 H N 0.000 118.892 119.070 -0.297 0.000 2.539 184 H HA 0.000 4.557 4.556 0.001 0.000 0.296 184 H CA 0.000 55.863 56.048 -0.308 0.000 1.023 184 H CB 0.000 29.477 29.762 -0.476 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496