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 2adj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETTVTQSPAS LSVAIGEKVT IRcITSTDID DDMNWYQQKP GEPPKFFISE DATA SEQUENCE GNTLRPGVPS RFSSSGYGTD FVFTIENMLS EDVADYYcLQ SDTLPLTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 T N 2.327 116.872 114.554 -0.015 0.000 2.780 2 T HA 0.319 4.672 4.350 0.005 0.000 0.294 2 T C -0.326 174.368 174.700 -0.009 0.000 0.949 2 T CA -0.256 61.837 62.100 -0.011 0.000 1.074 2 T CB 1.052 69.906 68.868 -0.024 0.000 0.910 2 T HN 0.423 nan 8.240 nan 0.000 0.501 3 T N 3.897 118.455 114.554 0.007 0.000 2.762 3 T HA 0.335 4.688 4.350 0.005 0.000 0.303 3 T C 0.364 175.075 174.700 0.020 0.000 0.977 3 T CA -0.505 61.604 62.100 0.014 0.000 0.961 3 T CB 0.244 69.125 68.868 0.022 0.000 0.944 3 T HN 0.325 nan 8.240 nan 0.000 0.481 4 V N 4.555 124.474 119.914 0.008 0.000 2.498 4 V HA 0.349 4.472 4.120 0.005 0.000 0.279 4 V C 0.623 176.739 176.094 0.037 0.000 1.048 4 V CA -0.378 61.927 62.300 0.008 0.000 0.967 4 V CB 1.275 33.075 31.823 -0.038 0.000 0.988 4 V HN 0.868 nan 8.190 nan 0.000 0.473 5 T N 5.428 120.017 114.554 0.058 0.000 2.809 5 T HA 0.411 4.764 4.350 0.005 0.000 0.284 5 T C -0.414 174.339 174.700 0.089 0.000 0.992 5 T CA -0.348 61.793 62.100 0.069 0.000 0.957 5 T CB 1.389 70.299 68.868 0.070 0.000 0.942 5 T HN 0.746 nan 8.240 nan 0.000 0.439 6 Q N 2.072 121.924 119.800 0.086 0.000 2.215 6 Q HA 0.723 5.066 4.340 0.005 0.000 0.256 6 Q C -0.801 175.259 176.000 0.101 0.000 0.972 6 Q CA -0.559 55.309 55.803 0.109 0.000 0.889 6 Q CB 1.005 29.799 28.738 0.094 0.000 1.281 6 Q HN 0.832 nan 8.270 nan 0.000 0.456 7 S N 1.732 117.505 115.700 0.122 0.000 2.578 7 S HA 0.528 5.001 4.470 0.005 0.000 0.285 7 S C -2.979 171.682 174.600 0.101 0.000 1.126 7 S CA -1.180 57.076 58.200 0.094 0.000 0.878 7 S CB 1.571 64.823 63.200 0.086 0.000 1.091 7 S HN 0.542 nan 8.310 nan 0.000 0.450 8 P HA 0.459 nan 4.420 nan 0.000 0.276 8 P C 0.889 178.216 177.300 0.044 0.000 1.261 8 P CA -0.318 62.813 63.100 0.052 0.000 0.800 8 P CB 0.872 32.597 31.700 0.042 0.000 1.066 9 A N 1.678 124.517 122.820 0.032 0.000 1.832 9 A HA -0.023 4.300 4.320 0.005 0.000 0.214 9 A C 1.375 178.968 177.584 0.016 0.000 1.200 9 A CA 2.142 54.192 52.037 0.021 0.000 0.610 9 A CB -1.329 17.680 19.000 0.015 0.000 0.842 9 A HN 0.768 nan 8.150 nan 0.000 0.444 10 S N -2.404 113.308 115.700 0.019 0.000 2.798 10 S HA 0.735 5.208 4.470 0.005 0.000 0.312 10 S C -0.959 173.661 174.600 0.035 0.000 1.122 10 S CA -0.245 57.969 58.200 0.025 0.000 0.949 10 S CB 1.659 64.868 63.200 0.016 0.000 1.235 10 S HN 1.444 nan 8.310 nan 0.000 0.552 11 L N 0.588 121.840 121.223 0.047 0.000 3.688 11 L HA 0.447 4.790 4.340 0.005 0.000 0.258 11 L C -0.806 176.106 176.870 0.069 0.000 0.993 11 L CA -0.080 54.790 54.840 0.050 0.000 1.283 11 L CB 1.185 43.270 42.059 0.044 0.000 1.960 11 L HN 0.869 nan 8.230 nan 0.000 0.652 12 S N 4.262 120.008 115.700 0.077 0.000 2.955 12 S HA 0.599 5.072 4.470 0.005 0.000 0.294 12 S C -0.205 174.453 174.600 0.097 0.000 1.198 12 S CA -0.177 58.090 58.200 0.111 0.000 1.008 12 S CB 0.016 63.300 63.200 0.139 0.000 1.279 12 S HN 0.609 nan 8.310 nan 0.000 0.508 13 V N 3.891 123.854 119.914 0.081 0.000 3.109 13 V HA 0.892 5.015 4.120 0.005 0.000 0.317 13 V C 0.289 176.417 176.094 0.058 0.000 1.074 13 V CA -0.385 61.949 62.300 0.057 0.000 1.033 13 V CB 1.789 33.633 31.823 0.035 0.000 1.111 13 V HN 0.908 nan 8.190 nan 0.000 0.458 14 A N 4.458 127.299 122.820 0.035 0.000 2.342 14 A HA 0.689 5.012 4.320 0.005 0.000 0.323 14 A C -0.171 177.420 177.584 0.011 0.000 1.125 14 A CA -0.825 51.226 52.037 0.023 0.000 0.785 14 A CB 0.821 19.828 19.000 0.012 0.000 1.221 14 A HN 1.222 nan 8.150 nan 0.000 0.463 15 I N 0.284 120.861 120.570 0.010 0.000 3.415 15 I HA -0.044 4.129 4.170 0.005 0.000 0.361 15 I C 0.973 177.086 176.117 -0.007 0.000 1.155 15 I CA 1.818 63.120 61.300 0.005 0.000 1.595 15 I CB -1.852 36.150 38.000 0.003 0.000 1.239 15 I HN 1.950 nan 8.210 nan 0.000 0.463 16 G N 4.026 112.817 108.800 -0.015 0.000 2.347 16 G HA2 -0.294 3.669 3.960 0.005 0.000 0.247 16 G HA3 -0.294 3.669 3.960 0.005 0.000 0.247 16 G C 0.336 175.213 174.900 -0.039 0.000 1.037 16 G CA 0.461 45.543 45.100 -0.030 0.000 0.622 16 G HN 0.922 nan 8.290 nan 0.000 0.521 17 E N 1.026 121.209 120.200 -0.028 0.000 2.436 17 E HA 0.254 4.607 4.350 0.005 0.000 0.262 17 E C 0.469 177.037 176.600 -0.052 0.000 1.063 17 E CA 0.112 56.493 56.400 -0.032 0.000 0.944 17 E CB 0.525 30.216 29.700 -0.015 0.000 0.950 17 E HN 0.350 nan 8.360 nan 0.000 0.444 18 K N 1.321 121.687 120.400 -0.058 0.000 2.298 18 K HA 0.187 4.510 4.320 0.005 0.000 0.280 18 K C -1.122 175.433 176.600 -0.075 0.000 1.032 18 K CA -0.301 55.936 56.287 -0.083 0.000 0.958 18 K CB 0.781 33.234 32.500 -0.079 0.000 0.978 18 K HN 0.165 nan 8.250 nan 0.000 0.472 19 V N 3.854 123.705 119.914 -0.105 0.000 2.357 19 V HA 0.232 4.355 4.120 0.005 0.000 0.284 19 V C -0.529 175.511 176.094 -0.089 0.000 1.018 19 V CA -0.637 61.615 62.300 -0.080 0.000 0.841 19 V CB 1.722 33.496 31.823 -0.081 0.000 0.991 19 V HN 0.815 nan 8.190 nan 0.000 0.437 20 T N 6.634 121.161 114.554 -0.044 0.000 2.792 20 T HA 0.725 5.078 4.350 0.005 0.000 0.280 20 T C -0.497 174.222 174.700 0.032 0.000 0.990 20 T CA -0.186 61.895 62.100 -0.031 0.000 0.960 20 T CB 1.323 70.174 68.868 -0.028 0.000 0.939 20 T HN 0.355 nan 8.240 nan 0.000 0.439 21 I N 2.425 123.037 120.570 0.071 0.000 2.545 21 I HA 0.532 4.706 4.170 0.005 0.000 0.292 21 I C -0.028 176.211 176.117 0.203 0.000 1.040 21 I CA -0.730 60.660 61.300 0.149 0.000 1.068 21 I CB 1.962 40.081 38.000 0.199 0.000 1.251 21 I HN 0.336 nan 8.210 nan 0.000 0.424 22 R N 4.928 125.583 120.500 0.259 0.000 2.803 22 R HA 0.838 5.181 4.340 0.005 0.000 0.276 22 R C -1.864 174.672 176.300 0.394 0.000 0.978 22 R CA -0.357 55.934 56.100 0.317 0.000 0.939 22 R CB 1.903 32.318 30.300 0.191 0.000 1.179 22 R HN 0.699 nan 8.270 nan 0.000 0.472 23 c N 4.467 123.334 118.600 0.445 0.000 2.608 23 c HA 0.566 5.139 4.570 0.005 0.000 0.325 23 c C -1.049 173.233 174.090 0.320 0.000 1.147 23 c CA -0.845 55.675 56.329 0.319 0.000 1.359 23 c CB 1.284 43.916 42.510 0.203 0.000 1.912 23 c HN 0.583 nan 8.230 nan 0.000 0.466 24 I N 3.231 123.930 120.570 0.216 0.000 2.465 24 I HA 0.464 4.638 4.170 0.005 0.000 0.291 24 I C 0.538 176.755 176.117 0.167 0.000 1.014 24 I CA -0.100 61.326 61.300 0.209 0.000 1.093 24 I CB 1.831 39.911 38.000 0.133 0.000 1.267 24 I HN 0.774 nan 8.210 nan 0.000 0.431 25 T N 0.449 115.127 114.554 0.206 0.000 2.829 25 T HA 0.234 4.587 4.350 0.005 0.000 0.282 25 T C 1.062 175.818 174.700 0.093 0.000 0.990 25 T CA -0.487 61.690 62.100 0.128 0.000 1.028 25 T CB 1.394 70.347 68.868 0.142 0.000 0.951 25 T HN 0.646 nan 8.240 nan 0.000 0.460 26 S N 1.416 117.150 115.700 0.057 0.000 2.595 26 S HA 0.111 4.584 4.470 0.005 0.000 0.235 26 S C 0.817 175.440 174.600 0.039 0.000 0.974 26 S CA 0.324 58.550 58.200 0.043 0.000 0.942 26 S CB -1.079 62.139 63.200 0.030 0.000 0.766 26 S HN 1.244 nan 8.310 nan 0.000 0.536 27 T N -2.279 112.303 114.554 0.047 0.000 2.821 27 T HA 0.369 4.722 4.350 0.005 0.000 0.306 27 T C -1.583 173.150 174.700 0.054 0.000 1.313 27 T CA -0.922 61.201 62.100 0.039 0.000 1.012 27 T CB 1.390 70.272 68.868 0.022 0.000 1.298 27 T HN 0.024 nan 8.240 nan 0.000 0.502 28 D N 1.104 121.528 120.400 0.040 0.000 2.401 28 D HA 0.145 4.788 4.640 0.005 0.000 0.254 28 D C 0.888 177.199 176.300 0.018 0.000 1.192 28 D CA -0.329 53.692 54.000 0.036 0.000 0.885 28 D CB 0.503 41.318 40.800 0.025 0.000 1.147 28 D HN 0.694 nan 8.370 nan 0.000 0.478 29 I N -0.230 120.360 120.570 0.034 0.000 4.050 29 I HA 0.170 4.343 4.170 0.005 0.000 0.327 29 I C 0.117 176.179 176.117 -0.091 0.000 1.473 29 I CA -0.619 60.670 61.300 -0.019 0.000 1.124 29 I CB 0.248 38.226 38.000 -0.037 0.000 1.129 29 I HN 0.188 nan 8.210 nan 0.000 0.428 30 D N 3.377 123.634 120.400 -0.239 0.000 3.639 30 D HA -0.293 4.350 4.640 0.005 0.000 0.162 30 D C 0.060 176.072 176.300 -0.481 0.000 1.054 30 D CA 2.122 55.679 54.000 -0.738 0.000 1.085 30 D CB -0.928 39.653 40.800 -0.366 0.000 0.547 30 D HN 0.686 nan 8.370 nan 0.000 0.595 31 D N 0.431 120.694 120.400 -0.227 0.000 2.491 31 D HA 0.147 4.790 4.640 0.005 0.000 0.228 31 D C -0.197 176.124 176.300 0.034 0.000 1.183 31 D CA -0.159 53.910 54.000 0.116 0.000 0.827 31 D CB -0.187 40.779 40.800 0.278 0.000 0.989 31 D HN 0.124 nan 8.370 nan 0.000 0.494 32 D N 1.039 121.396 120.400 -0.072 0.000 3.032 32 D HA 0.091 4.734 4.640 0.005 0.000 0.241 32 D C -0.300 175.862 176.300 -0.229 0.000 1.196 32 D CA -0.018 53.919 54.000 -0.106 0.000 0.927 32 D CB 0.061 40.802 40.800 -0.098 0.000 1.129 32 D HN 0.315 nan 8.370 nan 0.000 0.458 33 M N 1.150 120.588 119.600 -0.271 0.000 2.311 33 M HA 0.296 4.779 4.480 0.005 0.000 0.325 33 M C -1.453 174.739 176.300 -0.180 0.000 1.061 33 M CA -0.383 54.664 55.300 -0.421 0.000 0.957 33 M CB 1.541 33.656 32.600 -0.808 0.000 1.646 33 M HN -0.220 nan 8.290 nan 0.000 0.434 34 N N 3.439 121.978 118.700 -0.269 0.000 2.265 34 N HA 0.523 5.266 4.740 0.005 0.000 0.300 34 N C -2.010 173.283 175.510 -0.361 0.000 1.148 34 N CA -0.361 52.629 53.050 -0.099 0.000 0.772 34 N CB 1.558 40.114 38.487 0.115 0.000 1.434 34 N HN 0.648 nan 8.380 nan 0.000 0.481 35 W N 0.650 121.920 121.300 -0.049 0.000 2.736 35 W HA 0.520 5.183 4.660 0.005 0.000 0.335 35 W C -0.812 175.574 176.519 -0.222 0.000 1.059 35 W CA -0.470 56.859 57.345 -0.027 0.000 1.226 35 W CB 0.899 30.396 29.460 0.061 0.000 1.416 35 W HN 0.376 nan 8.180 nan 0.000 0.505 36 Y N 0.806 121.271 120.300 0.274 0.000 2.512 36 Y HA 0.397 4.950 4.550 0.005 0.000 0.348 36 Y C -0.163 175.644 175.900 -0.155 0.000 0.990 36 Y CA -1.376 56.810 58.100 0.143 0.000 1.033 36 Y CB 2.387 40.971 38.460 0.205 0.000 1.259 36 Y HN 0.334 nan 8.280 nan 0.000 0.461 37 Q N 2.661 122.281 119.800 -0.301 0.000 2.337 37 Q HA 0.439 4.782 4.340 0.005 0.000 0.266 37 Q C -1.597 174.200 176.000 -0.337 0.000 1.023 37 Q CA -0.856 54.492 55.803 -0.758 0.000 0.829 37 Q CB 2.036 30.013 28.738 -1.269 0.000 1.306 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 3.835 123.439 119.800 -0.327 0.000 2.350 38 Q HA 0.331 4.674 4.340 0.005 0.000 0.255 38 Q C -1.463 174.470 176.000 -0.113 0.000 0.951 38 Q CA -0.502 55.229 55.803 -0.120 0.000 0.751 38 Q CB 1.387 30.128 28.738 0.005 0.000 1.296 38 Q HN 0.557 nan 8.270 nan 0.000 0.453 39 K N 3.246 123.602 120.400 -0.074 0.000 2.107 39 K HA 0.402 4.725 4.320 0.005 0.000 0.251 39 K C -2.433 174.158 176.600 -0.016 0.000 1.012 39 K CA -1.822 54.443 56.287 -0.036 0.000 0.920 39 K CB 0.357 32.852 32.500 -0.007 0.000 1.033 39 K HN 0.413 nan 8.250 nan 0.000 0.478 40 P HA -0.086 nan 4.420 nan 0.000 0.258 40 P C -0.335 176.964 177.300 -0.003 0.000 1.172 40 P CA 0.999 64.101 63.100 0.003 0.000 0.762 40 P CB 0.062 31.767 31.700 0.009 0.000 0.764 41 G N 2.378 111.173 108.800 -0.008 0.000 2.547 41 G HA2 -0.169 3.794 3.960 0.005 0.000 0.226 41 G HA3 -0.169 3.794 3.960 0.005 0.000 0.226 41 G C -0.436 174.455 174.900 -0.016 0.000 0.871 41 G CA -0.162 44.930 45.100 -0.014 0.000 1.142 41 G HN 0.602 nan 8.290 nan 0.000 0.362 42 E N 1.053 121.237 120.200 -0.025 0.000 2.424 42 E HA 0.159 4.512 4.350 0.005 0.000 0.283 42 E C -2.752 173.824 176.600 -0.039 0.000 1.194 42 E CA -0.987 55.399 56.400 -0.023 0.000 0.938 42 E CB 1.394 31.088 29.700 -0.009 0.000 1.158 42 E HN 0.388 nan 8.360 nan 0.000 0.429 43 P HA 0.335 nan 4.420 nan 0.000 0.276 43 P C -2.702 174.569 177.300 -0.048 0.000 1.261 43 P CA -1.355 61.708 63.100 -0.061 0.000 0.800 43 P CB -0.161 31.511 31.700 -0.048 0.000 1.066 44 P HA 0.293 nan 4.420 nan 0.000 0.275 44 P C -0.346 177.026 177.300 0.120 0.000 1.228 44 P CA 0.017 63.100 63.100 -0.029 0.000 0.786 44 P CB 0.523 32.112 31.700 -0.185 0.000 0.927 45 K N 2.611 123.143 120.400 0.221 0.000 2.207 45 K HA 0.376 4.699 4.320 0.005 0.000 0.255 45 K C -0.856 176.094 176.600 0.582 0.000 0.941 45 K CA -0.750 55.742 56.287 0.341 0.000 0.825 45 K CB 0.869 33.549 32.500 0.300 0.000 1.119 45 K HN 0.371 nan 8.250 nan 0.000 0.430 46 F N 3.690 123.855 119.950 0.359 0.000 2.443 46 F HA 0.112 4.642 4.527 0.005 0.000 0.353 46 F C 0.075 176.086 175.800 0.351 0.000 1.101 46 F CA -0.308 57.810 58.000 0.196 0.000 1.226 46 F CB 0.469 39.554 39.000 0.142 0.000 1.140 46 F HN 0.631 nan 8.300 nan 0.000 0.557 47 F N 4.204 124.023 119.950 -0.218 0.000 2.754 47 F HA 0.418 4.948 4.527 0.005 0.000 0.316 47 F C -0.172 175.467 175.800 -0.269 0.000 0.959 47 F CA -0.182 57.703 58.000 -0.191 0.000 1.148 47 F CB 0.533 39.538 39.000 0.009 0.000 0.951 47 F HN 0.079 nan 8.300 nan 0.000 0.625 48 I N 0.285 120.745 120.570 -0.183 0.000 2.586 48 I HA 0.221 4.394 4.170 0.005 0.000 0.288 48 I C -0.233 175.725 176.117 -0.265 0.000 1.147 48 I CA -0.572 60.659 61.300 -0.116 0.000 1.047 48 I CB 1.888 40.040 38.000 0.254 0.000 1.244 48 I HN -0.055 nan 8.210 nan 0.000 0.429 49 S N 3.737 119.252 115.700 -0.308 0.000 2.690 49 S HA 0.460 4.933 4.470 0.005 0.000 0.285 49 S C -0.020 174.612 174.600 0.053 0.000 1.135 49 S CA -0.679 57.459 58.200 -0.103 0.000 1.020 49 S CB 1.052 64.220 63.200 -0.053 0.000 1.159 49 S HN 0.597 nan 8.310 nan 0.000 0.534 50 E N -0.082 120.174 120.200 0.094 0.000 2.529 50 E HA 0.356 4.709 4.350 0.005 0.000 0.259 50 E C 1.058 177.714 176.600 0.094 0.000 0.966 50 E CA 1.315 57.766 56.400 0.085 0.000 0.937 50 E CB -0.093 29.652 29.700 0.076 0.000 0.923 50 E HN 1.100 nan 8.360 nan 0.000 0.468 51 G N 3.871 112.745 108.800 0.124 0.000 2.137 51 G HA2 -0.378 3.585 3.960 0.005 0.000 0.237 51 G HA3 -0.378 3.585 3.960 0.005 0.000 0.237 51 G C 0.162 175.143 174.900 0.135 0.000 1.002 51 G CA 0.193 45.379 45.100 0.143 0.000 0.702 51 G HN 0.882 nan 8.290 nan 0.000 0.515 52 N N -1.440 117.353 118.700 0.155 0.000 2.725 52 N HA -0.172 4.571 4.740 0.005 0.000 0.249 52 N C 0.256 175.811 175.510 0.075 0.000 1.103 52 N CA 1.298 54.434 53.050 0.144 0.000 0.707 52 N CB -1.442 37.130 38.487 0.141 0.000 1.043 52 N HN 0.605 nan 8.380 nan 0.000 0.553 53 T N 1.121 115.704 114.554 0.048 0.000 2.848 53 T HA 0.236 4.589 4.350 0.005 0.000 0.283 53 T C 0.625 175.297 174.700 -0.047 0.000 0.919 53 T CA -0.565 61.536 62.100 0.002 0.000 1.071 53 T CB 0.314 69.180 68.868 -0.003 0.000 0.912 53 T HN 0.227 nan 8.240 nan 0.000 0.570 54 L N 3.615 124.816 121.223 -0.037 0.000 2.543 54 L HA 0.191 4.534 4.340 0.005 0.000 0.285 54 L C 0.589 177.387 176.870 -0.119 0.000 1.236 54 L CA 0.250 55.051 54.840 -0.065 0.000 0.871 54 L CB 0.214 42.248 42.059 -0.043 0.000 1.121 54 L HN 0.381 nan 8.230 nan 0.000 0.501 55 R N 6.019 126.406 120.500 -0.188 0.000 2.441 55 R HA 0.413 4.756 4.340 0.005 0.000 0.284 55 R C -2.336 173.867 176.300 -0.161 0.000 1.070 55 R CA -1.929 54.044 56.100 -0.212 0.000 1.047 55 R CB 0.341 30.462 30.300 -0.298 0.000 1.016 55 R HN 0.493 nan 8.270 nan 0.000 0.477 56 P HA 0.103 nan 4.420 nan 0.000 0.271 56 P C 0.085 177.333 177.300 -0.086 0.000 1.226 56 P CA 0.472 63.528 63.100 -0.073 0.000 0.765 56 P CB 0.928 32.607 31.700 -0.035 0.000 0.835 57 G N 1.962 110.710 108.800 -0.088 0.000 2.213 57 G HA2 -0.200 3.763 3.960 0.005 0.000 0.236 57 G HA3 -0.200 3.763 3.960 0.005 0.000 0.236 57 G C -0.037 174.770 174.900 -0.154 0.000 0.991 57 G CA -0.198 44.848 45.100 -0.089 0.000 0.629 57 G HN 0.522 nan 8.290 nan 0.000 0.517 58 V N 2.881 122.655 119.914 -0.233 0.000 2.530 58 V HA 0.437 4.560 4.120 0.005 0.000 0.282 58 V C -1.056 174.937 176.094 -0.168 0.000 1.048 58 V CA -1.115 60.952 62.300 -0.389 0.000 0.997 58 V CB 1.208 32.682 31.823 -0.581 0.000 0.987 58 V HN 0.172 nan 8.190 nan 0.000 0.477 59 P HA 0.025 nan 4.420 nan 0.000 0.269 59 P C 0.699 178.101 177.300 0.171 0.000 1.217 59 P CA 0.104 63.280 63.100 0.126 0.000 0.783 59 P CB 0.487 32.362 31.700 0.292 0.000 0.898 60 S N 1.188 116.936 115.700 0.080 0.000 2.603 60 S HA -0.043 4.430 4.470 0.005 0.000 0.220 60 S C 1.141 175.729 174.600 -0.020 0.000 0.967 60 S CA -0.037 58.179 58.200 0.028 0.000 0.920 60 S CB -0.518 62.679 63.200 -0.007 0.000 0.773 60 S HN 0.368 nan 8.310 nan 0.000 0.529 61 R N 0.576 121.042 120.500 -0.056 0.000 2.568 61 R HA 0.218 4.561 4.340 0.005 0.000 0.288 61 R C -1.355 174.616 176.300 -0.549 0.000 1.077 61 R CA -0.233 55.706 56.100 -0.269 0.000 1.102 61 R CB -0.930 29.186 30.300 -0.306 0.000 1.278 61 R HN 0.324 nan 8.270 nan 0.000 0.560 62 F N 0.939 120.802 119.950 -0.145 0.000 2.499 62 F HA 0.364 4.894 4.527 0.005 0.000 0.333 62 F C -0.153 175.471 175.800 -0.294 0.000 1.138 62 F CA -0.570 57.285 58.000 -0.242 0.000 0.945 62 F CB 2.174 41.168 39.000 -0.010 0.000 1.181 62 F HN 0.093 nan 8.300 nan 0.000 0.435 63 S N 0.998 116.494 115.700 -0.341 0.000 2.549 63 S HA 0.803 5.276 4.470 0.005 0.000 0.280 63 S C -0.897 173.486 174.600 -0.361 0.000 1.109 63 S CA -0.876 57.167 58.200 -0.260 0.000 0.905 63 S CB 1.954 65.034 63.200 -0.201 0.000 1.081 63 S HN 0.492 nan 8.310 nan 0.000 0.477 64 S N 0.817 116.410 115.700 -0.179 0.000 2.536 64 S HA 0.845 5.318 4.470 0.005 0.000 0.298 64 S C -0.823 173.787 174.600 0.018 0.000 1.083 64 S CA -0.354 57.773 58.200 -0.122 0.000 0.995 64 S CB 1.488 64.707 63.200 0.032 0.000 1.058 64 S HN 1.391 nan 8.310 nan 0.000 0.488 65 S N 2.406 118.163 115.700 0.096 0.000 2.536 65 S HA 0.886 5.359 4.470 0.005 0.000 0.271 65 S C -0.363 174.382 174.600 0.242 0.000 1.134 65 S CA 0.339 58.620 58.200 0.136 0.000 0.897 65 S CB 0.956 64.183 63.200 0.045 0.000 1.094 65 S HN 2.112 nan 8.310 nan 0.000 0.473 66 G N 1.420 110.343 108.800 0.204 0.000 2.334 66 G HA2 0.352 4.315 3.960 0.005 0.000 0.566 66 G HA3 0.352 4.315 3.960 0.005 0.000 0.566 66 G C -1.910 173.099 174.900 0.183 0.000 1.413 66 G CA -0.418 44.729 45.100 0.078 0.000 0.993 66 G HN 1.666 nan 8.290 nan 0.000 0.642 67 Y N 0.387 120.517 120.300 -0.282 0.000 2.314 67 Y HA 0.535 5.088 4.550 0.005 0.000 0.317 67 Y C 0.707 176.483 175.900 -0.207 0.000 1.234 67 Y CA 1.213 59.281 58.100 -0.053 0.000 1.111 67 Y CB 1.101 39.578 38.460 0.028 0.000 1.283 67 Y HN 2.483 nan 8.280 nan 0.000 0.418 68 G N 2.987 111.626 108.800 -0.269 0.000 2.539 68 G HA2 -0.199 3.764 3.960 0.005 0.000 0.230 68 G HA3 -0.199 3.764 3.960 0.005 0.000 0.230 68 G C 0.621 175.517 174.900 -0.005 0.000 1.758 68 G CA 0.693 45.726 45.100 -0.113 0.000 1.433 68 G HN 1.431 nan 8.290 nan 0.000 0.494 69 T N -2.221 112.251 114.554 -0.138 0.000 3.029 69 T HA 0.401 4.754 4.350 0.005 0.000 0.256 69 T C 0.028 174.731 174.700 0.006 0.000 0.914 69 T CA 1.334 63.481 62.100 0.078 0.000 0.880 69 T CB 0.955 69.861 68.868 0.062 0.000 1.246 69 T HN 0.704 nan 8.240 nan 0.000 0.523 70 D N 0.716 120.914 120.400 -0.337 0.000 2.349 70 D HA 0.532 5.175 4.640 0.005 0.000 0.232 70 D C -1.303 174.741 176.300 -0.427 0.000 1.071 70 D CA -0.676 53.210 54.000 -0.189 0.000 0.832 70 D CB 0.375 41.111 40.800 -0.107 0.000 1.086 70 D HN 0.228 nan 8.370 nan 0.000 0.504 71 F N 2.161 122.221 119.950 0.184 0.000 2.563 71 F HA 0.602 5.132 4.527 0.005 0.000 0.316 71 F C -0.319 175.686 175.800 0.342 0.000 1.076 71 F CA -1.115 57.052 58.000 0.277 0.000 0.921 71 F CB 2.117 41.336 39.000 0.365 0.000 1.209 71 F HN 0.001 nan 8.300 nan 0.000 0.462 72 V N 2.809 122.979 119.914 0.427 0.000 2.569 72 V HA 0.339 4.462 4.120 0.005 0.000 0.301 72 V C -1.132 174.877 176.094 -0.142 0.000 1.044 72 V CA -0.879 61.526 62.300 0.174 0.000 0.874 72 V CB 1.880 33.745 31.823 0.069 0.000 1.002 72 V HN 0.623 nan 8.190 nan 0.000 0.424 73 F N 3.584 123.103 119.950 -0.719 0.000 2.404 73 F HA 0.775 5.305 4.527 0.005 0.000 0.339 73 F C 0.197 175.701 175.800 -0.495 0.000 1.105 73 F CA 0.268 57.631 58.000 -1.062 0.000 1.087 73 F CB 1.703 39.492 39.000 -2.019 0.000 1.143 73 F HN 0.488 nan 8.300 nan 0.000 0.491 74 T N 7.330 121.225 114.554 -1.098 0.000 2.921 74 T HA 0.520 4.873 4.350 0.005 0.000 0.297 74 T C -0.662 173.520 174.700 -0.862 0.000 1.013 74 T CA -0.473 61.188 62.100 -0.732 0.000 0.990 74 T CB 1.226 69.842 68.868 -0.419 0.000 1.023 74 T HN 0.435 nan 8.240 nan 0.000 0.447 75 I N 2.616 122.835 120.570 -0.584 0.000 2.362 75 I HA 0.334 4.507 4.170 0.005 0.000 0.289 75 I C 1.260 177.132 176.117 -0.407 0.000 0.994 75 I CA -0.647 60.293 61.300 -0.599 0.000 1.158 75 I CB 2.221 39.979 38.000 -0.404 0.000 1.315 75 I HN 0.736 nan 8.210 nan 0.000 0.451 76 E N 5.360 125.318 120.200 -0.403 0.000 2.021 76 E HA -0.061 4.292 4.350 0.005 0.000 0.191 76 E C 0.482 176.963 176.600 -0.198 0.000 0.971 76 E CA 0.633 56.879 56.400 -0.257 0.000 0.825 76 E CB 0.282 29.849 29.700 -0.222 0.000 0.788 76 E HN 0.697 nan 8.360 nan 0.000 0.460 77 N N 1.650 120.234 118.700 -0.194 0.000 2.589 77 N HA 0.053 4.796 4.740 0.005 0.000 0.232 77 N C -0.791 174.644 175.510 -0.126 0.000 1.015 77 N CA -0.079 52.895 53.050 -0.127 0.000 0.931 77 N CB 0.982 39.413 38.487 -0.094 0.000 1.150 77 N HN 0.194 nan 8.380 nan 0.000 0.512 78 M N 3.727 123.269 119.600 -0.097 0.000 2.292 78 M HA 0.153 4.636 4.480 0.005 0.000 0.342 78 M C -0.872 175.429 176.300 0.002 0.000 1.538 78 M CA -0.155 55.114 55.300 -0.051 0.000 1.163 78 M CB 0.256 32.843 32.600 -0.021 0.000 1.823 78 M HN 0.450 nan 8.290 nan 0.000 0.462 79 L N 4.020 125.265 121.223 0.036 0.000 2.357 79 L HA 0.267 4.610 4.340 0.005 0.000 0.273 79 L C 1.439 178.365 176.870 0.092 0.000 1.080 79 L CA -0.571 54.306 54.840 0.061 0.000 0.803 79 L CB 1.488 43.594 42.059 0.079 0.000 1.174 79 L HN 0.780 nan 8.230 nan 0.000 0.443 80 S N 0.046 115.789 115.700 0.072 0.000 2.795 80 S HA -0.113 4.360 4.470 0.005 0.000 0.236 80 S C 0.702 175.360 174.600 0.096 0.000 0.973 80 S CA 0.727 58.973 58.200 0.076 0.000 0.982 80 S CB -0.776 62.453 63.200 0.048 0.000 0.786 80 S HN 0.801 nan 8.310 nan 0.000 0.538 81 E N -0.799 119.480 120.200 0.131 0.000 2.789 81 E HA 0.289 4.642 4.350 0.005 0.000 0.208 81 E C -0.292 176.450 176.600 0.235 0.000 0.988 81 E CA -0.455 56.036 56.400 0.153 0.000 1.092 81 E CB 0.313 30.097 29.700 0.140 0.000 1.066 81 E HN 0.312 nan 8.360 nan 0.000 0.465 82 D N 0.463 121.019 120.400 0.261 0.000 2.479 82 D HA 0.053 4.696 4.640 0.005 0.000 0.216 82 D C 0.244 176.764 176.300 0.367 0.000 1.110 82 D CA 0.023 54.264 54.000 0.402 0.000 0.841 82 D CB 1.191 42.230 40.800 0.398 0.000 1.040 82 D HN 0.021 nan 8.370 nan 0.000 0.505 83 V N 2.128 122.181 119.914 0.231 0.000 2.415 83 V HA 0.317 4.440 4.120 0.005 0.000 0.252 83 V C 0.615 176.798 176.094 0.149 0.000 1.043 83 V CA 0.388 62.801 62.300 0.189 0.000 1.149 83 V CB -0.553 31.344 31.823 0.124 0.000 1.143 83 V HN 0.180 nan 8.190 nan 0.000 0.478 84 A N 4.600 127.524 122.820 0.172 0.000 3.136 84 A HA 0.814 5.137 4.320 0.005 0.000 0.299 84 A C -1.455 176.106 177.584 -0.039 0.000 1.197 84 A CA -0.691 51.335 52.037 -0.019 0.000 0.640 84 A CB 1.020 19.881 19.000 -0.231 0.000 1.440 84 A HN 0.502 nan 8.150 nan 0.000 0.614 85 D N -0.653 119.601 120.400 -0.242 0.000 2.350 85 D HA 0.684 5.327 4.640 0.005 0.000 0.245 85 D C -1.644 174.343 176.300 -0.522 0.000 1.036 85 D CA 0.393 54.257 54.000 -0.227 0.000 0.848 85 D CB 1.195 41.904 40.800 -0.152 0.000 1.307 85 D HN 0.315 nan 8.370 nan 0.000 0.469 86 Y N 0.466 120.524 120.300 -0.403 0.000 2.524 86 Y HA 0.584 5.137 4.550 0.005 0.000 0.344 86 Y C -0.698 174.903 175.900 -0.499 0.000 1.012 86 Y CA -0.821 57.085 58.100 -0.324 0.000 1.068 86 Y CB 1.513 39.790 38.460 -0.305 0.000 1.249 86 Y HN 0.259 nan 8.280 nan 0.000 0.468 87 Y N 0.135 120.535 120.300 0.167 0.000 2.504 87 Y HA 0.543 5.096 4.550 0.005 0.000 0.344 87 Y C -0.385 175.560 175.900 0.075 0.000 1.023 87 Y CA -1.468 56.718 58.100 0.143 0.000 1.020 87 Y CB 1.498 40.043 38.460 0.142 0.000 1.282 87 Y HN 0.772 nan 8.280 nan 0.000 0.454 88 c N 1.740 120.305 118.600 -0.057 0.000 2.358 88 c HA 0.917 5.490 4.570 0.005 0.000 0.354 88 c C -0.704 173.219 174.090 -0.278 0.000 1.183 88 c CA -1.031 54.917 56.329 -0.635 0.000 2.150 88 c CB 0.982 42.743 42.510 -1.249 0.000 2.361 88 c HN 0.812 nan 8.230 nan 0.000 0.535 89 L N 2.353 123.332 121.223 -0.407 0.000 2.476 89 L HA 0.512 4.855 4.340 0.005 0.000 0.269 89 L C -0.448 176.188 176.870 -0.391 0.000 0.965 89 L CA -0.106 54.492 54.840 -0.404 0.000 0.845 89 L CB 1.739 43.567 42.059 -0.385 0.000 1.259 89 L HN 0.991 nan 8.230 nan 0.000 0.403 90 Q N 2.695 122.278 119.800 -0.362 0.000 2.299 90 Q HA 0.680 5.023 4.340 0.005 0.000 0.246 90 Q C -0.342 175.508 176.000 -0.251 0.000 0.935 90 Q CA 0.374 55.993 55.803 -0.307 0.000 0.887 90 Q CB 1.502 30.100 28.738 -0.234 0.000 1.223 90 Q HN 0.597 nan 8.270 nan 0.000 0.439 91 S N -0.022 115.562 115.700 -0.194 0.000 3.025 91 S HA 0.125 4.598 4.470 0.005 0.000 0.251 91 S C -0.436 174.106 174.600 -0.096 0.000 0.954 91 S CA -0.146 57.969 58.200 -0.142 0.000 1.092 91 S CB -0.207 62.923 63.200 -0.115 0.000 1.079 91 S HN 0.795 nan 8.310 nan 0.000 0.543 92 D N 0.951 121.296 120.400 -0.092 0.000 2.433 92 D HA 0.066 4.709 4.640 0.005 0.000 0.211 92 D C -0.211 176.059 176.300 -0.050 0.000 1.114 92 D CA 0.155 54.119 54.000 -0.060 0.000 0.837 92 D CB 0.440 41.207 40.800 -0.055 0.000 0.984 92 D HN 0.348 nan 8.370 nan 0.000 0.505 93 T N 0.437 114.955 114.554 -0.060 0.000 3.143 93 T HA 0.322 4.675 4.350 0.005 0.000 0.312 93 T C -0.416 174.252 174.700 -0.053 0.000 0.986 93 T CA -0.892 61.180 62.100 -0.047 0.000 1.024 93 T CB 1.733 70.579 68.868 -0.036 0.000 1.030 93 T HN -0.142 nan 8.240 nan 0.000 0.448 94 L N 4.823 126.019 121.223 -0.045 0.000 2.485 94 L HA 0.358 4.701 4.340 0.005 0.000 0.275 94 L C -1.444 175.404 176.870 -0.036 0.000 1.207 94 L CA -1.396 53.417 54.840 -0.044 0.000 0.855 94 L CB -0.409 41.629 42.059 -0.035 0.000 1.114 94 L HN 0.542 nan 8.230 nan 0.000 0.485 95 P HA 0.214 nan 4.420 nan 0.000 0.286 95 P C -0.557 176.704 177.300 -0.065 0.000 1.269 95 P CA -0.663 62.412 63.100 -0.041 0.000 0.787 95 P CB 0.679 32.363 31.700 -0.026 0.000 0.920 96 L N 2.587 123.756 121.223 -0.091 0.000 2.529 96 L HA 0.160 4.503 4.340 0.005 0.000 0.287 96 L C 0.943 177.713 176.870 -0.167 0.000 1.241 96 L CA 0.844 55.584 54.840 -0.165 0.000 0.857 96 L CB -0.374 41.556 42.059 -0.215 0.000 1.113 96 L HN 0.558 nan 8.230 nan 0.000 0.504 97 T N -0.964 113.440 114.554 -0.250 0.000 3.032 97 T HA 0.602 4.955 4.350 0.005 0.000 0.312 97 T C -0.670 173.891 174.700 -0.233 0.000 1.078 97 T CA -0.792 61.220 62.100 -0.146 0.000 1.028 97 T CB 1.004 69.837 68.868 -0.057 0.000 1.091 97 T HN 0.122 nan 8.240 nan 0.000 0.457 98 F N 1.008 120.907 119.950 -0.085 0.000 2.408 98 F HA 0.741 5.271 4.527 0.005 0.000 0.325 98 F C 1.391 177.178 175.800 -0.022 0.000 1.082 98 F CA -0.555 57.403 58.000 -0.070 0.000 1.032 98 F CB 0.819 39.764 39.000 -0.092 0.000 1.259 98 F HN 0.949 nan 8.300 nan 0.000 0.503 99 G N -0.478 108.452 108.800 0.218 0.000 2.599 99 G HA2 0.329 4.292 3.960 0.005 0.000 0.264 99 G HA3 0.329 4.292 3.960 0.005 0.000 0.264 99 G C 0.566 175.605 174.900 0.232 0.000 1.200 99 G CA -0.098 45.089 45.100 0.146 0.000 0.896 99 G HN 0.752 nan 8.290 nan 0.000 0.536 100 S N -0.839 114.953 115.700 0.153 0.000 2.607 100 S HA 0.399 4.872 4.470 0.005 0.000 0.224 100 S C 1.219 175.900 174.600 0.134 0.000 0.969 100 S CA 0.624 58.916 58.200 0.152 0.000 0.927 100 S CB -0.822 62.429 63.200 0.086 0.000 0.772 100 S HN 2.398 nan 8.310 nan 0.000 0.533 101 G N -0.461 108.355 108.800 0.027 0.000 2.730 101 G HA2 -0.001 3.962 3.960 0.005 0.000 0.686 101 G HA3 -0.001 3.962 3.960 0.005 0.000 0.686 101 G C -0.633 174.146 174.900 -0.203 0.000 1.343 101 G CA -0.492 44.361 45.100 -0.412 0.000 0.826 101 G HN 0.598 nan 8.290 nan 0.000 0.582 102 T N 1.180 115.599 114.554 -0.225 0.000 2.949 102 T HA 0.518 4.871 4.350 0.005 0.000 0.300 102 T C 0.087 174.776 174.700 -0.018 0.000 0.988 102 T CA -0.528 61.542 62.100 -0.050 0.000 0.993 102 T CB 1.527 70.413 68.868 0.030 0.000 0.984 102 T HN 0.746 nan 8.240 nan 0.000 0.442 103 K N 3.488 123.888 120.400 0.000 0.000 2.118 103 K HA 0.668 4.991 4.320 0.005 0.000 0.267 103 K C -0.997 175.657 176.600 0.091 0.000 0.991 103 K CA -0.681 55.631 56.287 0.041 0.000 0.916 103 K CB 0.687 33.203 32.500 0.028 0.000 1.041 103 K HN 0.466 nan 8.250 nan 0.000 0.455 104 L N 3.413 124.716 121.223 0.133 0.000 2.333 104 L HA 0.400 4.743 4.340 0.005 0.000 0.280 104 L C -0.349 176.605 176.870 0.141 0.000 1.004 104 L CA -0.642 54.283 54.840 0.142 0.000 0.820 104 L CB 1.766 43.937 42.059 0.187 0.000 1.247 104 L HN 0.750 nan 8.230 nan 0.000 0.416 105 E N 3.566 123.854 120.200 0.146 0.000 2.221 105 E HA 0.383 4.736 4.350 0.005 0.000 0.268 105 E C -1.011 175.698 176.600 0.181 0.000 0.933 105 E CA -0.895 55.617 56.400 0.186 0.000 0.809 105 E CB 1.997 31.838 29.700 0.235 0.000 1.190 105 E HN 0.359 nan 8.360 nan 0.000 0.406 106 I N 3.879 124.559 120.570 0.185 0.000 2.379 106 I HA 0.077 4.250 4.170 0.005 0.000 0.290 106 I C 0.359 176.575 176.117 0.166 0.000 1.063 106 I CA 0.008 61.389 61.300 0.135 0.000 1.351 106 I CB 0.678 38.726 38.000 0.079 0.000 1.410 106 I HN 0.567 nan 8.210 nan 0.000 0.505 107 K N 8.508 128.979 120.400 0.119 0.000 2.349 107 K HA 0.270 4.593 4.320 0.005 0.000 0.289 107 K C -0.225 176.330 176.600 -0.076 0.000 1.064 107 K CA -0.272 56.076 56.287 0.101 0.000 0.947 107 K CB 0.500 33.055 32.500 0.091 0.000 1.007 107 K HN 0.688 nan 8.250 nan 0.000 0.478 108 R N 2.364 122.647 120.500 -0.362 0.000 2.799 108 R HA 0.586 4.929 4.340 0.005 0.000 0.270 108 R C -1.130 174.864 176.300 -0.511 0.000 1.010 108 R CA -0.936 54.926 56.100 -0.398 0.000 0.916 108 R CB 0.728 30.820 30.300 -0.346 0.000 1.228 108 R HN 0.419 nan 8.270 nan 0.000 0.469 109 A N 1.377 124.046 122.820 -0.252 0.000 2.632 109 A HA 0.016 4.339 4.320 0.005 0.000 0.229 109 A C -0.638 176.877 177.584 -0.114 0.000 1.047 109 A CA 0.592 52.547 52.037 -0.135 0.000 0.754 109 A CB -0.566 18.397 19.000 -0.061 0.000 0.969 109 A HN 0.749 nan 8.150 nan 0.000 0.509 110 D N 0.194 120.618 120.400 0.039 0.000 2.368 110 D HA 0.498 5.141 4.640 0.005 0.000 0.240 110 D C 0.095 176.522 176.300 0.213 0.000 1.169 110 D CA 1.317 55.436 54.000 0.198 0.000 0.906 110 D CB 0.631 41.532 40.800 0.169 0.000 1.187 110 D HN 0.864 nan 8.370 nan 0.000 0.435 111 A N 0.392 123.424 122.820 0.353 0.000 2.465 111 A HA 0.665 4.988 4.320 0.005 0.000 0.292 111 A C -0.798 177.010 177.584 0.374 0.000 1.041 111 A CA -0.786 51.434 52.037 0.304 0.000 0.718 111 A CB 1.234 20.401 19.000 0.279 0.000 1.266 111 A HN 0.624 nan 8.150 nan 0.000 0.403 112 A N 3.969 126.953 122.820 0.273 0.000 2.354 112 A HA 0.779 5.102 4.320 0.005 0.000 0.269 112 A C -2.129 175.581 177.584 0.210 0.000 1.109 112 A CA -1.325 50.864 52.037 0.255 0.000 0.800 112 A CB -0.188 18.919 19.000 0.178 0.000 1.045 112 A HN 0.621 nan 8.150 nan 0.000 0.489 113 P HA 0.222 nan 4.420 nan 0.000 0.277 113 P C -0.602 176.789 177.300 0.153 0.000 1.240 113 P CA -0.014 63.205 63.100 0.199 0.000 0.798 113 P CB 0.822 32.563 31.700 0.069 0.000 0.979 114 T N 1.762 116.420 114.554 0.173 0.000 2.929 114 T HA 0.272 4.625 4.350 0.005 0.000 0.331 114 T C 0.395 175.184 174.700 0.148 0.000 1.120 114 T CA -0.370 61.809 62.100 0.131 0.000 0.973 114 T CB -0.060 68.879 68.868 0.118 0.000 1.036 114 T HN 0.093 nan 8.240 nan 0.000 0.502 115 V N 2.932 122.915 119.914 0.114 0.000 3.003 115 V HA 0.540 4.663 4.120 0.005 0.000 0.305 115 V C 0.443 176.600 176.094 0.104 0.000 1.078 115 V CA -0.385 61.983 62.300 0.113 0.000 1.083 115 V CB 1.351 33.206 31.823 0.054 0.000 1.039 115 V HN 0.898 nan 8.190 nan 0.000 0.481 116 S N 3.612 119.388 115.700 0.128 0.000 2.592 116 S HA 0.495 4.968 4.470 0.005 0.000 0.275 116 S C -0.995 173.600 174.600 -0.008 0.000 1.169 116 S CA -0.378 57.854 58.200 0.054 0.000 0.958 116 S CB 1.517 64.868 63.200 0.252 0.000 1.095 116 S HN 0.613 nan 8.310 nan 0.000 0.471 117 I N 3.127 123.567 120.570 -0.217 0.000 2.530 117 I HA 0.662 4.835 4.170 0.005 0.000 0.297 117 I C -1.881 173.999 176.117 -0.396 0.000 1.011 117 I CA -1.041 60.181 61.300 -0.130 0.000 1.107 117 I CB 1.226 39.202 38.000 -0.041 0.000 1.285 117 I HN 0.649 nan 8.210 nan 0.000 0.436 118 F N 7.688 127.640 119.950 0.004 0.000 2.518 118 F HA 0.526 5.057 4.527 0.006 0.000 0.323 118 F C -2.141 173.564 175.800 -0.159 0.000 1.129 118 F CA -1.825 56.125 58.000 -0.084 0.000 0.920 118 F CB 1.904 40.864 39.000 -0.067 0.000 1.160 118 F HN 0.285 nan 8.300 nan 0.000 0.440 119 P HA 0.203 nan 4.420 nan 0.000 0.276 119 P C -2.673 174.486 177.300 -0.234 0.000 1.252 119 P CA -1.628 61.184 63.100 -0.479 0.000 0.802 119 P CB 0.396 31.374 31.700 -1.205 0.000 1.035 120 P HA 0.000 nan 4.420 nan 0.000 0.268 120 P C 0.129 177.317 177.300 -0.187 0.000 1.205 120 P CA 0.254 63.185 63.100 -0.283 0.000 0.771 120 P CB 0.253 31.645 31.700 -0.515 0.000 0.858 121 S N 0.933 116.554 115.700 -0.131 0.000 2.565 121 S HA 0.095 4.568 4.470 0.005 0.000 0.276 121 S C 1.574 176.133 174.600 -0.068 0.000 1.326 121 S CA 0.019 58.170 58.200 -0.082 0.000 1.045 121 S CB 0.391 63.551 63.200 -0.067 0.000 0.918 121 S HN 0.531 nan 8.310 nan 0.000 0.505 122 S N 2.044 117.721 115.700 -0.038 0.000 2.383 122 S HA -0.225 4.248 4.470 0.005 0.000 0.229 122 S C 1.398 175.986 174.600 -0.020 0.000 1.030 122 S CA 1.319 59.510 58.200 -0.016 0.000 1.002 122 S CB -0.874 62.324 63.200 -0.003 0.000 0.829 122 S HN 0.861 nan 8.310 nan 0.000 0.467 123 E N 1.206 121.391 120.200 -0.026 0.000 2.058 123 E HA -0.246 4.107 4.350 0.005 0.000 0.194 123 E C 2.378 178.959 176.600 -0.032 0.000 0.997 123 E CA 1.449 57.834 56.400 -0.025 0.000 0.801 123 E CB -0.258 29.426 29.700 -0.028 0.000 0.746 123 E HN 0.762 nan 8.360 nan 0.000 0.450 124 Q N 0.370 120.141 119.800 -0.048 0.000 2.119 124 Q HA -0.178 4.165 4.340 0.005 0.000 0.201 124 Q C 2.136 178.107 176.000 -0.049 0.000 0.972 124 Q CA 0.759 56.528 55.803 -0.057 0.000 0.847 124 Q CB 0.144 28.831 28.738 -0.084 0.000 0.903 124 Q HN 0.177 nan 8.270 nan 0.000 0.433 125 L N 0.565 121.760 121.223 -0.046 0.000 1.989 125 L HA -0.176 4.167 4.340 0.005 0.000 0.211 125 L C 2.402 179.272 176.870 0.001 0.000 1.071 125 L CA 2.152 56.982 54.840 -0.016 0.000 0.749 125 L CB -1.724 40.343 42.059 0.013 0.000 0.890 125 L HN 0.302 nan 8.230 nan 0.000 0.431 126 T N -0.213 114.341 114.554 -0.001 0.000 2.802 126 T HA -0.174 4.179 4.350 0.005 0.000 0.269 126 T C 1.859 176.558 174.700 -0.001 0.000 1.062 126 T CA 1.559 63.661 62.100 0.003 0.000 1.133 126 T CB -0.319 68.549 68.868 -0.001 0.000 0.852 126 T HN 0.556 nan 8.240 nan 0.000 0.485 127 S N 0.263 115.957 115.700 -0.010 0.000 2.562 127 S HA 0.352 4.825 4.470 0.005 0.000 0.221 127 S C 1.688 176.283 174.600 -0.007 0.000 0.975 127 S CA 0.484 58.677 58.200 -0.011 0.000 0.918 127 S CB -0.148 63.040 63.200 -0.020 0.000 0.772 127 S HN 0.792 nan 8.310 nan 0.000 0.531 128 G N -0.483 108.316 108.800 -0.002 0.000 2.131 128 G HA2 0.136 4.099 3.960 0.005 0.000 0.201 128 G HA3 0.136 4.099 3.960 0.005 0.000 0.201 128 G C 0.188 175.089 174.900 0.001 0.000 1.000 128 G CA -0.317 44.787 45.100 0.006 0.000 0.680 128 G HN 1.229 nan 8.290 nan 0.000 0.514 129 G N -1.424 107.366 108.800 -0.016 0.000 2.694 129 G HA2 1.019 4.982 3.960 0.005 0.000 0.290 129 G HA3 1.019 4.982 3.960 0.005 0.000 0.290 129 G C -0.767 174.086 174.900 -0.078 0.000 1.386 129 G CA 0.153 45.232 45.100 -0.035 0.000 0.872 129 G HN 1.770 nan 8.290 nan 0.000 0.475 130 A N -0.038 122.710 122.820 -0.120 0.000 2.437 130 A HA 0.793 5.116 4.320 0.005 0.000 0.293 130 A C -0.620 176.814 177.584 -0.250 0.000 1.038 130 A CA -0.516 51.363 52.037 -0.263 0.000 0.708 130 A CB 1.589 20.335 19.000 -0.423 0.000 1.251 130 A HN 1.156 nan 8.150 nan 0.000 0.409 131 S N 1.175 116.718 115.700 -0.262 0.000 2.756 131 S HA 0.504 4.977 4.470 0.005 0.000 0.303 131 S C -0.531 173.958 174.600 -0.184 0.000 1.135 131 S CA -0.511 57.566 58.200 -0.204 0.000 1.066 131 S CB 1.405 64.507 63.200 -0.163 0.000 1.008 131 S HN 0.699 nan 8.310 nan 0.000 0.482 132 V N 3.801 123.639 119.914 -0.127 0.000 2.465 132 V HA 0.467 4.590 4.120 0.005 0.000 0.279 132 V C 0.094 176.251 176.094 0.105 0.000 1.045 132 V CA -0.475 61.867 62.300 0.069 0.000 0.938 132 V CB 1.317 33.347 31.823 0.347 0.000 0.986 132 V HN 0.668 nan 8.190 nan 0.000 0.467 133 V N 3.634 123.632 119.914 0.140 0.000 2.769 133 V HA 0.536 4.659 4.120 0.005 0.000 0.312 133 V C -0.312 175.878 176.094 0.159 0.000 1.058 133 V CA -0.528 61.778 62.300 0.010 0.000 0.952 133 V CB 2.026 33.672 31.823 -0.294 0.000 1.019 133 V HN 0.991 nan 8.190 nan 0.000 0.445 134 c N 4.660 123.286 118.600 0.043 0.000 2.522 134 c HA 0.672 5.245 4.570 0.005 0.000 0.344 134 c C -0.955 173.128 174.090 -0.011 0.000 1.104 134 c CA -0.734 55.669 56.329 0.122 0.000 1.317 134 c CB -0.468 42.273 42.510 0.385 0.000 1.896 134 c HN 0.646 nan 8.230 nan 0.000 0.443 135 F N 5.406 125.516 119.950 0.266 0.000 2.399 135 F HA 0.755 5.284 4.527 0.004 0.000 0.334 135 F C 0.038 175.940 175.800 0.170 0.000 1.097 135 F CA -0.865 57.251 58.000 0.194 0.000 1.076 135 F CB 1.280 40.409 39.000 0.216 0.000 1.162 135 F HN 0.270 nan 8.300 nan 0.000 0.495 136 L N 4.279 125.730 121.223 0.381 0.000 2.471 136 L HA 0.384 4.727 4.340 0.005 0.000 0.263 136 L C -0.636 176.462 176.870 0.381 0.000 0.985 136 L CA -0.404 54.639 54.840 0.337 0.000 0.868 136 L CB 0.924 43.167 42.059 0.306 0.000 1.203 136 L HN 0.475 nan 8.230 nan 0.000 0.429 137 N N 2.368 121.236 118.700 0.280 0.000 2.443 137 N HA 0.393 5.136 4.740 0.005 0.000 0.293 137 N C -0.270 175.323 175.510 0.138 0.000 1.159 137 N CA -0.643 52.503 53.050 0.162 0.000 0.904 137 N CB 1.635 40.170 38.487 0.081 0.000 1.214 137 N HN 0.467 nan 8.380 nan 0.000 0.513 138 N N 0.598 119.294 118.700 -0.006 0.000 2.688 138 N HA -0.204 4.539 4.740 0.005 0.000 0.258 138 N C -0.851 174.717 175.510 0.096 0.000 1.016 138 N CA 0.817 53.861 53.050 -0.009 0.000 0.747 138 N CB -1.260 37.246 38.487 0.032 0.000 0.895 138 N HN 0.446 nan 8.380 nan 0.000 0.543 139 F N -1.307 118.721 119.950 0.129 0.000 2.631 139 F HA 0.844 5.374 4.527 0.005 0.000 0.350 139 F C -0.450 175.532 175.800 0.304 0.000 1.080 139 F CA -1.288 56.787 58.000 0.125 0.000 1.026 139 F CB 1.210 40.135 39.000 -0.125 0.000 1.347 139 F HN -0.015 nan 8.300 nan 0.000 0.501 140 Y N 1.184 121.870 120.300 0.643 0.000 2.465 140 Y HA 0.434 4.987 4.550 0.005 0.000 0.323 140 Y C -3.111 173.164 175.900 0.626 0.000 1.191 140 Y CA -2.371 56.083 58.100 0.590 0.000 1.082 140 Y CB 1.999 40.669 38.460 0.351 0.000 1.334 140 Y HN 0.513 nan 8.280 nan 0.000 0.449 141 P HA 0.190 nan 4.420 nan 0.000 0.279 141 P C -0.045 177.279 177.300 0.040 0.000 1.276 141 P CA -0.248 62.564 63.100 -0.480 0.000 0.801 141 P CB 1.615 33.068 31.700 -0.411 0.000 1.127 142 K N -0.110 120.053 120.400 -0.395 0.000 2.113 142 K HA -0.149 4.174 4.320 0.005 0.000 0.208 142 K C -0.018 176.549 176.600 -0.055 0.000 1.047 142 K CA 1.352 57.425 56.287 -0.356 0.000 0.928 142 K CB -0.671 31.173 32.500 -1.094 0.000 0.716 142 K HN 0.356 nan 8.250 nan 0.000 0.446 143 D N 1.669 121.994 120.400 -0.126 0.000 2.512 143 D HA -0.057 4.586 4.640 0.005 0.000 0.283 143 D C -0.126 176.203 176.300 0.048 0.000 1.456 143 D CA 0.803 54.759 54.000 -0.074 0.000 1.224 143 D CB -0.329 40.424 40.800 -0.079 0.000 1.140 143 D HN 0.298 nan 8.370 nan 0.000 0.553 144 I N 0.919 121.514 120.570 0.041 0.000 3.108 144 I HA 0.360 4.533 4.170 0.005 0.000 0.312 144 I C -0.994 175.178 176.117 0.091 0.000 1.095 144 I CA -0.949 60.376 61.300 0.041 0.000 1.000 144 I CB 2.277 40.121 38.000 -0.259 0.000 1.229 144 I HN -0.045 nan 8.210 nan 0.000 0.454 145 N N 3.658 122.404 118.700 0.076 0.000 2.430 145 N HA 0.399 5.142 4.740 0.005 0.000 0.290 145 N C -1.874 173.701 175.510 0.109 0.000 1.063 145 N CA -0.235 52.878 53.050 0.106 0.000 0.883 145 N CB 2.374 40.902 38.487 0.068 0.000 1.465 145 N HN 0.274 nan 8.380 nan 0.000 0.493 146 V N 3.866 123.876 119.914 0.161 0.000 2.384 146 V HA 0.432 4.555 4.120 0.005 0.000 0.287 146 V C -0.176 176.052 176.094 0.223 0.000 1.020 146 V CA -0.601 61.806 62.300 0.178 0.000 0.850 146 V CB 1.410 33.367 31.823 0.223 0.000 0.987 146 V HN 0.445 nan 8.190 nan 0.000 0.436 147 K N 3.928 124.436 120.400 0.181 0.000 2.270 147 K HA 0.574 4.897 4.320 0.005 0.000 0.255 147 K C -1.575 175.146 176.600 0.201 0.000 0.936 147 K CA -0.500 55.901 56.287 0.190 0.000 0.809 147 K CB 2.213 34.767 32.500 0.089 0.000 1.131 147 K HN 0.497 nan 8.250 nan 0.000 0.427 148 W N 2.523 123.830 121.300 0.012 0.000 2.736 148 W HA 0.371 5.034 4.660 0.006 0.000 0.335 148 W C -0.605 175.910 176.519 -0.007 0.000 1.059 148 W CA -0.540 56.812 57.345 0.010 0.000 1.226 148 W CB 1.595 31.069 29.460 0.023 0.000 1.416 148 W HN 0.399 nan 8.180 nan 0.000 0.505 149 K N 3.545 124.010 120.400 0.108 0.000 2.637 149 K HA 0.454 4.777 4.320 0.005 0.000 0.248 149 K C -0.926 175.651 176.600 -0.039 0.000 0.971 149 K CA -0.792 55.517 56.287 0.036 0.000 0.858 149 K CB 1.332 33.826 32.500 -0.011 0.000 1.170 149 K HN 0.184 nan 8.250 nan 0.000 0.443 150 I N 2.700 123.241 120.570 -0.049 0.000 2.517 150 I HA -0.001 4.172 4.170 0.005 0.000 0.285 150 I C 0.443 176.458 176.117 -0.171 0.000 1.106 150 I CA 0.427 61.598 61.300 -0.214 0.000 1.402 150 I CB -0.396 37.492 38.000 -0.186 0.000 1.399 150 I HN 0.900 nan 8.210 nan 0.000 0.535 151 D N 5.994 126.235 120.400 -0.264 0.000 2.904 151 D HA -0.187 4.456 4.640 0.005 0.000 0.231 151 D C 1.323 177.556 176.300 -0.110 0.000 1.185 151 D CA 1.244 55.142 54.000 -0.171 0.000 0.783 151 D CB -0.791 39.936 40.800 -0.121 0.000 0.961 151 D HN 1.105 nan 8.370 nan 0.000 0.409 152 G N 0.216 108.950 108.800 -0.109 0.000 2.200 152 G HA2 -0.403 3.560 3.960 0.005 0.000 0.268 152 G HA3 -0.403 3.560 3.960 0.005 0.000 0.268 152 G C 0.816 175.683 174.900 -0.054 0.000 0.986 152 G CA 1.618 46.672 45.100 -0.077 0.000 0.677 152 G HN 0.871 nan 8.290 nan 0.000 0.532 153 S N -0.580 115.090 115.700 -0.048 0.000 3.164 153 S HA 0.619 5.092 4.470 0.005 0.000 0.198 153 S C 0.298 174.893 174.600 -0.009 0.000 1.108 153 S CA 0.803 58.989 58.200 -0.023 0.000 1.501 153 S CB 0.520 63.715 63.200 -0.008 0.000 0.788 153 S HN 0.440 nan 8.310 nan 0.000 0.552 154 E N 0.642 120.848 120.200 0.011 0.000 2.639 154 E HA 0.198 4.551 4.350 0.005 0.000 0.378 154 E C -1.346 175.284 176.600 0.049 0.000 1.002 154 E CA -0.081 56.339 56.400 0.032 0.000 0.747 154 E CB 1.344 31.060 29.700 0.027 0.000 1.571 154 E HN 0.405 nan 8.360 nan 0.000 0.382 155 R N 1.899 122.444 120.500 0.075 0.000 2.598 155 R HA 0.420 4.763 4.340 0.005 0.000 0.279 155 R C -0.368 175.987 176.300 0.091 0.000 0.984 155 R CA -0.149 55.995 56.100 0.073 0.000 0.999 155 R CB 1.184 31.524 30.300 0.067 0.000 1.114 155 R HN 0.445 nan 8.270 nan 0.000 0.493 156 Q N 2.897 122.727 119.800 0.051 0.000 2.925 156 Q HA 0.174 4.517 4.340 0.005 0.000 0.276 156 Q C -1.853 174.150 176.000 0.005 0.000 0.711 156 Q CA -0.228 55.597 55.803 0.036 0.000 1.021 156 Q CB 0.386 29.156 28.738 0.054 0.000 1.494 156 Q HN 0.607 nan 8.270 nan 0.000 0.367 157 N N -0.694 117.998 118.700 -0.014 0.000 2.549 157 N HA 0.511 5.254 4.740 0.005 0.000 0.290 157 N C -0.590 174.892 175.510 -0.046 0.000 1.122 157 N CA 0.910 53.946 53.050 -0.022 0.000 0.885 157 N CB 1.873 40.357 38.487 -0.006 0.000 1.455 157 N HN 0.400 nan 8.380 nan 0.000 0.521 158 G N 0.848 109.609 108.800 -0.065 0.000 2.427 158 G HA2 -0.110 3.853 3.960 0.005 0.000 0.193 158 G HA3 -0.110 3.853 3.960 0.005 0.000 0.193 158 G C -1.085 173.723 174.900 -0.153 0.000 1.086 158 G CA -0.104 44.943 45.100 -0.088 0.000 0.818 158 G HN 0.514 nan 8.290 nan 0.000 0.490 159 V N 0.227 120.044 119.914 -0.163 0.000 2.656 159 V HA 0.810 4.933 4.120 0.005 0.000 0.307 159 V C -0.196 175.788 176.094 -0.184 0.000 1.051 159 V CA -1.035 61.115 62.300 -0.250 0.000 0.893 159 V CB 1.970 33.617 31.823 -0.293 0.000 0.999 159 V HN 0.361 nan 8.190 nan 0.000 0.426 160 L N 4.507 125.600 121.223 -0.216 0.000 2.346 160 L HA 0.677 5.020 4.340 0.005 0.000 0.274 160 L C -0.401 176.350 176.870 -0.198 0.000 1.007 160 L CA -0.081 54.663 54.840 -0.159 0.000 0.818 160 L CB 2.104 44.079 42.059 -0.140 0.000 1.284 160 L HN 0.596 nan 8.230 nan 0.000 0.424 161 N N 1.578 120.164 118.700 -0.189 0.000 2.352 161 N HA 0.432 5.175 4.740 0.005 0.000 0.291 161 N C -1.463 173.806 175.510 -0.401 0.000 1.040 161 N CA -0.400 52.415 53.050 -0.393 0.000 0.864 161 N CB 2.252 40.435 38.487 -0.507 0.000 1.440 161 N HN 0.428 nan 8.380 nan 0.000 0.483 162 S N 1.513 116.930 115.700 -0.471 0.000 2.526 162 S HA 0.653 5.126 4.470 0.005 0.000 0.293 162 S C -1.500 172.899 174.600 -0.334 0.000 1.092 162 S CA -0.651 57.413 58.200 -0.227 0.000 0.980 162 S CB 0.924 64.075 63.200 -0.082 0.000 1.048 162 S HN 0.385 nan 8.310 nan 0.000 0.483 163 W N 3.181 124.531 121.300 0.084 0.000 2.656 163 W HA 0.307 4.970 4.660 0.006 0.000 0.327 163 W C 0.257 176.834 176.519 0.097 0.000 1.041 163 W CA -0.673 56.734 57.345 0.104 0.000 1.229 163 W CB 1.577 31.094 29.460 0.094 0.000 1.397 163 W HN 0.763 nan 8.180 nan 0.000 0.479 164 T N -0.321 114.401 114.554 0.281 0.000 2.910 164 T HA 0.167 4.520 4.350 0.005 0.000 0.293 164 T C 0.271 175.097 174.700 0.211 0.000 1.015 164 T CA -0.517 61.685 62.100 0.170 0.000 1.094 164 T CB 1.530 70.440 68.868 0.069 0.000 0.968 164 T HN 0.229 nan 8.240 nan 0.000 0.521 165 D N 1.337 121.812 120.400 0.126 0.000 2.354 165 D HA 0.009 4.652 4.640 0.005 0.000 0.238 165 D C 0.505 176.756 176.300 -0.083 0.000 1.250 165 D CA 0.055 54.118 54.000 0.105 0.000 0.911 165 D CB 0.419 41.252 40.800 0.055 0.000 1.163 165 D HN 0.731 nan 8.370 nan 0.000 0.456 166 Q N 1.307 120.956 119.800 -0.252 0.000 2.244 166 Q HA -0.075 4.268 4.340 0.005 0.000 0.278 166 Q C -0.181 175.641 176.000 -0.295 0.000 1.093 166 Q CA -0.236 55.177 55.803 -0.650 0.000 0.916 166 Q CB 0.473 28.903 28.738 -0.514 0.000 1.159 166 Q HN 0.256 nan 8.270 nan 0.000 0.384 167 D N 2.082 122.312 120.400 -0.284 0.000 2.571 167 D HA -0.103 4.540 4.640 0.005 0.000 0.231 167 D C 0.443 176.684 176.300 -0.097 0.000 1.133 167 D CA 0.660 54.572 54.000 -0.147 0.000 0.862 167 D CB 0.861 41.584 40.800 -0.128 0.000 1.179 167 D HN 0.695 nan 8.370 nan 0.000 0.474 168 S N 2.543 118.209 115.700 -0.057 0.000 2.603 168 S HA 0.027 4.500 4.470 0.005 0.000 0.220 168 S C 1.153 175.740 174.600 -0.021 0.000 0.967 168 S CA 0.253 58.436 58.200 -0.028 0.000 0.920 168 S CB 0.395 63.587 63.200 -0.013 0.000 0.773 168 S HN 0.455 nan 8.310 nan 0.000 0.529 169 K N 1.428 121.810 120.400 -0.031 0.000 2.267 169 K HA 0.112 4.435 4.320 0.005 0.000 0.213 169 K C 0.569 177.155 176.600 -0.023 0.000 1.060 169 K CA 0.974 57.248 56.287 -0.022 0.000 0.935 169 K CB -0.078 32.409 32.500 -0.022 0.000 1.096 169 K HN 0.451 nan 8.250 nan 0.000 0.468 170 D N -0.301 120.080 120.400 -0.032 0.000 2.424 170 D HA 0.112 4.755 4.640 0.005 0.000 0.220 170 D C -0.297 175.983 176.300 -0.034 0.000 1.150 170 D CA -0.178 53.807 54.000 -0.026 0.000 0.831 170 D CB 0.739 41.530 40.800 -0.015 0.000 0.981 170 D HN -0.092 nan 8.370 nan 0.000 0.500 171 S N -0.774 114.894 115.700 -0.053 0.000 3.270 171 S HA -0.231 4.242 4.470 0.005 0.000 0.330 171 S C 0.656 175.223 174.600 -0.055 0.000 1.222 171 S CA 1.287 59.451 58.200 -0.061 0.000 0.971 171 S CB -2.361 60.827 63.200 -0.021 0.000 1.007 171 S HN 0.849 nan 8.310 nan 0.000 0.614 172 T N -1.281 113.221 114.554 -0.087 0.000 2.944 172 T HA 0.712 5.065 4.350 0.005 0.000 0.284 172 T C -0.176 174.321 174.700 -0.339 0.000 1.010 172 T CA -0.674 61.392 62.100 -0.058 0.000 1.025 172 T CB 0.978 69.856 68.868 0.018 0.000 1.079 172 T HN 0.139 nan 8.240 nan 0.000 0.516 173 Y N 0.079 120.189 120.300 -0.317 0.000 2.488 173 Y HA 0.648 5.201 4.550 0.005 0.000 0.325 173 Y C 0.771 176.159 175.900 -0.853 0.000 1.204 173 Y CA -0.647 57.147 58.100 -0.511 0.000 1.229 173 Y CB 2.032 40.196 38.460 -0.493 0.000 1.274 173 Y HN 0.819 nan 8.280 nan 0.000 0.493 174 S N 1.838 117.364 115.700 -0.289 0.000 2.541 174 S HA 0.760 5.233 4.470 0.005 0.000 0.271 174 S C -1.187 173.461 174.600 0.079 0.000 1.133 174 S CA -1.015 57.095 58.200 -0.151 0.000 0.876 174 S CB 1.864 65.029 63.200 -0.059 0.000 1.105 174 S HN 0.622 nan 8.310 nan 0.000 0.470 175 M N 0.288 119.989 119.600 0.168 0.000 2.520 175 M HA 0.795 5.278 4.480 0.005 0.000 0.283 175 M C -1.168 175.167 176.300 0.058 0.000 1.237 175 M CA -0.576 54.705 55.300 -0.032 0.000 0.885 175 M CB 2.214 34.596 32.600 -0.365 0.000 1.727 175 M HN 0.548 nan 8.290 nan 0.000 0.468 176 S N 1.069 116.747 115.700 -0.036 0.000 2.532 176 S HA 0.802 5.275 4.470 0.005 0.000 0.301 176 S C -0.796 173.727 174.600 -0.129 0.000 1.083 176 S CA -0.656 57.576 58.200 0.054 0.000 1.025 176 S CB 1.889 65.212 63.200 0.205 0.000 1.056 176 S HN 0.865 nan 8.310 nan 0.000 0.494 177 S N 1.830 117.471 115.700 -0.098 0.000 2.659 177 S HA 0.677 5.150 4.470 0.005 0.000 0.312 177 S C -0.632 173.842 174.600 -0.211 0.000 1.114 177 S CA -0.579 57.551 58.200 -0.117 0.000 1.063 177 S CB 0.580 63.853 63.200 0.122 0.000 0.996 177 S HN 1.008 nan 8.310 nan 0.000 0.478 178 T N 3.033 117.391 114.554 -0.327 0.000 2.797 178 T HA 0.658 5.011 4.350 0.005 0.000 0.279 178 T C -0.716 173.666 174.700 -0.530 0.000 0.991 178 T CA -0.794 61.087 62.100 -0.365 0.000 0.979 178 T CB 1.297 70.018 68.868 -0.245 0.000 0.943 178 T HN 0.464 nan 8.240 nan 0.000 0.444 179 L N 3.101 123.953 121.223 -0.619 0.000 2.316 179 L HA 0.583 4.926 4.340 0.005 0.000 0.280 179 L C -0.438 176.264 176.870 -0.281 0.000 1.006 179 L CA -0.030 54.460 54.840 -0.583 0.000 0.836 179 L CB 1.311 42.858 42.059 -0.855 0.000 1.221 179 L HN 0.876 nan 8.230 nan 0.000 0.418 180 T N 6.264 120.694 114.554 -0.205 0.000 2.867 180 T HA 0.787 5.141 4.350 0.005 0.000 0.282 180 T C -0.918 173.734 174.700 -0.080 0.000 1.000 180 T CA -0.329 61.690 62.100 -0.134 0.000 1.042 180 T CB 1.142 69.939 68.868 -0.118 0.000 0.973 180 T HN 0.601 nan 8.240 nan 0.000 0.465 181 L N -0.347 120.846 121.223 -0.049 0.000 2.949 181 L HA 0.481 4.824 4.340 0.005 0.000 0.258 181 L C -0.096 176.790 176.870 0.026 0.000 0.941 181 L CA -0.943 53.897 54.840 0.001 0.000 1.053 181 L CB 0.273 42.359 42.059 0.046 0.000 1.550 181 L HN 0.598 nan 8.230 nan 0.000 0.493 182 T N 1.777 116.344 114.554 0.023 0.000 2.746 182 T HA -0.097 4.256 4.350 0.005 0.000 0.267 182 T C 1.521 176.278 174.700 0.096 0.000 1.022 182 T CA 1.411 63.534 62.100 0.040 0.000 1.144 182 T CB 0.455 69.348 68.868 0.041 0.000 1.061 182 T HN 1.069 nan 8.240 nan 0.000 0.470 183 K N 3.199 123.655 120.400 0.094 0.000 2.127 183 K HA -0.219 4.104 4.320 0.005 0.000 0.208 183 K C 1.269 178.000 176.600 0.218 0.000 1.047 183 K CA 2.112 58.508 56.287 0.181 0.000 0.927 183 K CB -0.247 32.328 32.500 0.125 0.000 0.716 183 K HN 0.598 nan 8.250 nan 0.000 0.450 184 D N 1.618 122.101 120.400 0.138 0.000 2.106 184 D HA -0.194 4.449 4.640 0.005 0.000 0.194 184 D C 1.806 178.196 176.300 0.150 0.000 0.988 184 D CA 1.442 55.514 54.000 0.120 0.000 0.845 184 D CB -0.493 40.359 40.800 0.087 0.000 0.990 184 D HN 0.435 nan 8.370 nan 0.000 0.448 185 E N -1.030 119.252 120.200 0.137 0.000 2.455 185 E HA -0.214 4.139 4.350 0.005 0.000 0.202 185 E C 1.452 178.124 176.600 0.118 0.000 1.045 185 E CA 0.465 56.936 56.400 0.118 0.000 0.872 185 E CB 0.037 29.763 29.700 0.043 0.000 0.792 185 E HN 0.309 nan 8.360 nan 0.000 0.542 186 Y N 1.085 121.445 120.300 0.100 0.000 2.280 186 Y HA 0.076 4.628 4.550 0.004 0.000 0.267 186 Y C 0.737 176.792 175.900 0.257 0.000 1.070 186 Y CA 0.969 59.173 58.100 0.172 0.000 1.079 186 Y CB -0.336 38.156 38.460 0.052 0.000 1.026 186 Y HN -0.187 nan 8.280 nan 0.000 0.479 187 E N 1.732 121.671 120.200 -0.435 0.000 1.896 187 E HA 0.127 4.480 4.350 0.005 0.000 0.276 187 E C -0.829 175.711 176.600 -0.099 0.000 1.171 187 E CA 0.311 56.445 56.400 -0.443 0.000 1.118 187 E CB -0.608 28.981 29.700 -0.186 0.000 1.077 187 E HN 0.399 nan 8.360 nan 0.000 0.452 188 R N 2.013 122.500 120.500 -0.022 0.000 2.069 188 R HA 0.036 4.379 4.340 0.005 0.000 0.176 188 R C -1.984 174.395 176.300 0.132 0.000 1.000 188 R CA -0.290 55.833 56.100 0.039 0.000 0.716 188 R CB -0.783 29.539 30.300 0.037 0.000 1.441 188 R HN 0.519 nan 8.270 nan 0.000 0.287 189 H N -1.457 117.577 119.070 -0.060 0.000 2.988 189 H HA 0.199 4.758 4.556 0.004 0.000 0.284 189 H C -0.365 174.899 175.328 -0.106 0.000 1.284 189 H CA -0.735 55.252 56.048 -0.100 0.000 1.431 189 H CB 1.005 30.692 29.762 -0.126 0.000 1.954 189 H HN 0.114 nan 8.280 nan 0.000 0.509 190 N N 0.295 118.964 118.700 -0.051 0.000 2.607 190 N HA 0.081 4.824 4.740 0.005 0.000 0.207 190 N C -0.307 175.139 175.510 -0.106 0.000 1.040 190 N CA 0.438 53.456 53.050 -0.053 0.000 0.947 190 N CB 0.650 39.101 38.487 -0.059 0.000 1.293 190 N HN 0.366 nan 8.380 nan 0.000 0.446 191 S N 1.251 116.837 115.700 -0.189 0.000 2.399 191 S HA 0.308 4.781 4.470 0.005 0.000 0.301 191 S C -1.073 173.327 174.600 -0.335 0.000 1.093 191 S CA -0.359 57.699 58.200 -0.236 0.000 1.077 191 S CB -0.095 63.001 63.200 -0.174 0.000 0.980 191 S HN 0.165 nan 8.310 nan 0.000 0.494 192 Y N 2.219 122.270 120.300 -0.415 0.000 2.383 192 Y HA 0.411 4.963 4.550 0.004 0.000 0.344 192 Y C 1.008 176.706 175.900 -0.337 0.000 0.986 192 Y CA -0.190 57.745 58.100 -0.276 0.000 1.175 192 Y CB 1.215 39.556 38.460 -0.199 0.000 1.152 192 Y HN 0.435 nan 8.280 nan 0.000 0.511 193 T N 3.177 117.591 114.554 -0.233 0.000 2.876 193 T HA 0.449 4.802 4.350 0.005 0.000 0.289 193 T C -1.326 172.962 174.700 -0.686 0.000 1.014 193 T CA -0.589 61.299 62.100 -0.353 0.000 0.986 193 T CB 0.784 69.510 68.868 -0.236 0.000 1.021 193 T HN 0.750 nan 8.240 nan 0.000 0.458 194 c N 4.752 122.910 118.600 -0.736 0.000 2.298 194 c HA 0.740 5.313 4.570 0.005 0.000 0.323 194 c C -0.200 173.638 174.090 -0.421 0.000 1.284 194 c CA -0.408 55.348 56.329 -0.954 0.000 1.577 194 c CB -0.452 41.561 42.510 -0.829 0.000 2.249 194 c HN 1.035 nan 8.230 nan 0.000 0.497 195 E N 3.879 123.900 120.200 -0.299 0.000 2.199 195 E HA 0.750 5.103 4.350 0.005 0.000 0.269 195 E C -0.809 175.765 176.600 -0.043 0.000 0.899 195 E CA -0.364 55.960 56.400 -0.127 0.000 0.772 195 E CB 1.848 31.496 29.700 -0.088 0.000 1.155 195 E HN 0.921 nan 8.360 nan 0.000 0.408 196 A N 2.534 125.340 122.820 -0.024 0.000 2.386 196 A HA 0.710 5.033 4.320 0.005 0.000 0.308 196 A C -0.877 176.714 177.584 0.011 0.000 1.128 196 A CA -0.626 51.413 52.037 0.004 0.000 0.789 196 A CB 2.186 21.180 19.000 -0.010 0.000 1.325 196 A HN 0.531 nan 8.150 nan 0.000 0.437 197 T N 1.452 116.020 114.554 0.023 0.000 3.077 197 T HA 0.401 4.754 4.350 0.005 0.000 0.359 197 T C -1.241 173.489 174.700 0.051 0.000 1.108 197 T CA -0.013 62.104 62.100 0.028 0.000 1.170 197 T CB -0.197 68.685 68.868 0.023 0.000 1.045 197 T HN 0.709 nan 8.240 nan 0.000 0.505 198 H N 1.866 120.890 119.070 -0.076 0.000 2.524 198 H HA 0.406 4.965 4.556 0.005 0.000 0.353 198 H C 0.968 176.272 175.328 -0.039 0.000 1.136 198 H CA -1.189 54.799 56.048 -0.099 0.000 1.193 198 H CB 1.425 31.086 29.762 -0.169 0.000 1.558 198 H HN 0.390 nan 8.280 nan 0.000 0.515 199 K N 2.128 122.195 120.400 -0.554 0.000 2.720 199 K HA -0.087 4.236 4.320 0.005 0.000 0.206 199 K C 0.464 176.909 176.600 -0.258 0.000 1.000 199 K CA 1.276 57.360 56.287 -0.338 0.000 1.067 199 K CB -0.003 32.331 32.500 -0.278 0.000 0.861 199 K HN 0.455 nan 8.250 nan 0.000 0.492 200 T N -1.440 112.996 114.554 -0.197 0.000 3.023 200 T HA 0.054 4.407 4.350 0.005 0.000 0.249 200 T C 0.202 174.917 174.700 0.025 0.000 1.050 200 T CA 0.064 62.163 62.100 -0.002 0.000 1.088 200 T CB 0.226 69.204 68.868 0.185 0.000 0.946 200 T HN 0.316 nan 8.240 nan 0.000 0.480 201 S N -0.475 115.236 115.700 0.018 0.000 2.568 201 S HA 0.499 4.972 4.470 0.005 0.000 0.302 201 S C 1.015 175.616 174.600 0.001 0.000 1.082 201 S CA -0.204 58.009 58.200 0.020 0.000 1.009 201 S CB 1.676 64.897 63.200 0.035 0.000 1.069 201 S HN 0.185 nan 8.310 nan 0.000 0.500 202 T N 1.746 116.302 114.554 0.002 0.000 3.044 202 T HA 0.215 4.568 4.350 0.005 0.000 0.255 202 T C 0.638 175.337 174.700 -0.002 0.000 1.073 202 T CA 0.908 63.007 62.100 -0.003 0.000 1.125 202 T CB -0.419 68.448 68.868 -0.001 0.000 0.908 202 T HN 0.738 nan 8.240 nan 0.000 0.480 203 S N 2.212 117.913 115.700 0.001 0.000 2.621 203 S HA 0.669 5.142 4.470 0.005 0.000 0.302 203 S C -2.956 171.644 174.600 0.000 0.000 1.093 203 S CA -1.596 56.603 58.200 -0.001 0.000 1.017 203 S CB 1.445 64.644 63.200 -0.001 0.000 1.077 203 S HN 0.189 nan 8.310 nan 0.000 0.517 204 P HA 0.114 nan 4.420 nan 0.000 0.260 204 P C -0.489 176.804 177.300 -0.010 0.000 1.207 204 P CA -0.178 62.918 63.100 -0.006 0.000 0.780 204 P CB -0.070 31.623 31.700 -0.012 0.000 0.789 205 I N 5.859 126.426 120.570 -0.005 0.000 2.494 205 I HA 0.035 4.208 4.170 0.005 0.000 0.289 205 I C -0.400 175.700 176.117 -0.029 0.000 1.106 205 I CA -0.166 61.130 61.300 -0.007 0.000 1.369 205 I CB 0.049 38.054 38.000 0.008 0.000 1.410 205 I HN 0.070 nan 8.210 nan 0.000 0.523 206 V N 6.817 126.707 119.914 -0.040 0.000 3.211 206 V HA 0.721 4.844 4.120 0.005 0.000 0.319 206 V C -0.212 175.839 176.094 -0.072 0.000 1.096 206 V CA -0.939 61.318 62.300 -0.071 0.000 1.029 206 V CB 1.710 33.490 31.823 -0.072 0.000 1.137 206 V HN 0.727 nan 8.190 nan 0.000 0.453 207 K N 0.836 121.171 120.400 -0.107 0.000 2.578 207 K HA 0.557 4.880 4.320 0.005 0.000 0.263 207 K C -1.176 175.348 176.600 -0.126 0.000 0.973 207 K CA 0.245 56.475 56.287 -0.094 0.000 0.909 207 K CB 1.674 34.122 32.500 -0.086 0.000 1.326 207 K HN 1.155 nan 8.250 nan 0.000 0.440 208 S N 2.010 117.668 115.700 -0.070 0.000 2.587 208 S HA 0.840 5.313 4.470 0.005 0.000 0.269 208 S C -1.348 173.287 174.600 0.058 0.000 1.154 208 S CA -0.993 57.174 58.200 -0.055 0.000 0.824 208 S CB 0.940 64.059 63.200 -0.134 0.000 1.118 208 S HN 0.722 nan 8.310 nan 0.000 0.462 209 F N 0.175 120.119 119.950 -0.009 0.000 2.675 209 F HA 0.925 5.454 4.527 0.003 0.000 0.324 209 F C -1.375 174.470 175.800 0.075 0.000 1.106 209 F CA -0.941 57.071 58.000 0.020 0.000 0.970 209 F CB 1.046 40.057 39.000 0.017 0.000 1.385 209 F HN 0.625 nan 8.300 nan 0.000 0.489 210 N N 0.726 119.476 118.700 0.083 0.000 2.238 210 N HA 0.550 5.293 4.740 0.005 0.000 0.302 210 N C -1.345 174.332 175.510 0.277 0.000 1.072 210 N CA -0.836 52.191 53.050 -0.038 0.000 0.792 210 N CB 1.930 40.424 38.487 0.012 0.000 1.425 210 N HN 0.771 nan 8.380 nan 0.000 0.478 211 R N 0.000 120.617 120.500 0.194 0.000 2.786 211 R HA 0.000 4.343 4.340 0.005 0.000 0.208 211 R CA 0.000 56.262 56.100 0.270 0.000 0.921 211 R CB 0.000 30.430 30.300 0.217 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535