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 2jeb_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMSSTPSNQ NIIPIIKKES IVSLFEKGIR QDGRKLTDYR PLSITLDYAK DATA SEQUENCE KADGSALVKL GTTMVLAGTK LEIDKPYEDT PNQGNLIVNV ELLPLAYETF DATA SEQUENCE EPGPPDENAI ELARVVDRSL RDSKALDLTK LVIEPGKSVW TVWLDVYVLD DATA SEQUENCE YGGNVLDACT LASVAALYNT KVYKVEQXXX XISVNKNEVV GKLPLNYPVV DATA SEQUENCE TISVAKVDKY LVVDPDLDEE SIMDAKISFS YTPDLKIVGI QKSGKGSMSL DATA SEQUENCE QDIDQAENTA RSTAVKLLEE LKKHLGI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.986 174.900 0.143 0.000 0.946 -1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 0 H N -0.434 118.633 119.070 -0.004 0.000 2.950 0 H HA 0.720 5.277 4.556 0.001 0.000 0.307 0 H C -1.550 173.774 175.328 -0.007 0.000 1.403 0 H CA -0.544 55.501 56.048 -0.006 0.000 1.145 0 H CB 2.233 31.991 29.762 -0.007 0.000 1.844 0 H HN 0.771 nan 8.280 nan 0.000 0.515 1 M N 1.886 121.373 119.600 -0.188 0.000 2.389 1 M HA 0.185 4.666 4.480 0.001 0.000 0.291 1 M C -1.593 174.663 176.300 -0.073 0.000 1.128 1 M CA -0.346 54.908 55.300 -0.076 0.000 0.942 1 M CB 2.015 34.556 32.600 -0.098 0.000 1.783 1 M HN 0.397 nan 8.290 nan 0.000 0.501 2 S N 2.123 117.823 115.700 -0.000 0.000 2.430 2 S HA 0.647 5.118 4.470 0.001 0.000 0.289 2 S C -0.859 173.732 174.600 -0.015 0.000 1.143 2 S CA -0.297 57.906 58.200 0.004 0.000 1.067 2 S CB 0.523 63.738 63.200 0.024 0.000 0.964 2 S HN 0.625 nan 8.310 nan 0.000 0.485 3 S N 3.272 118.958 115.700 -0.023 0.000 2.537 3 S HA 0.420 4.890 4.470 0.001 0.000 0.301 3 S C -0.263 174.330 174.600 -0.012 0.000 1.092 3 S CA -0.793 57.394 58.200 -0.022 0.000 1.048 3 S CB 1.578 64.758 63.200 -0.033 0.000 1.053 3 S HN 0.742 nan 8.310 nan 0.000 0.501 4 T N 5.057 119.606 114.554 -0.008 0.000 2.867 4 T HA 0.208 4.559 4.350 0.001 0.000 0.297 4 T C -1.751 172.947 174.700 -0.003 0.000 0.989 4 T CA -0.589 61.509 62.100 -0.003 0.000 1.159 4 T CB -0.462 68.406 68.868 -0.001 0.000 0.928 4 T HN 0.425 nan 8.240 nan 0.000 0.538 5 P HA 0.281 nan 4.420 nan 0.000 0.276 5 P C 0.072 177.377 177.300 0.008 0.000 1.244 5 P CA -0.692 62.410 63.100 0.003 0.000 0.801 5 P CB 0.658 32.360 31.700 0.004 0.000 1.006 6 S N 0.927 116.634 115.700 0.013 0.000 2.617 6 S HA 0.077 4.548 4.470 0.001 0.000 0.255 6 S C 0.503 175.117 174.600 0.023 0.000 1.318 6 S CA -0.555 57.655 58.200 0.017 0.000 0.978 6 S CB -0.191 63.021 63.200 0.020 0.000 0.961 6 S HN 0.448 nan 8.310 nan 0.000 0.582 7 N N 1.474 120.190 118.700 0.025 0.000 2.405 7 N HA 0.302 5.043 4.740 0.001 0.000 0.260 7 N C 1.060 176.600 175.510 0.050 0.000 1.152 7 N CA 0.489 53.558 53.050 0.031 0.000 0.948 7 N CB 1.074 39.578 38.487 0.027 0.000 1.111 7 N HN 0.813 nan 8.380 nan 0.000 0.485 8 Q N 1.732 121.568 119.800 0.060 0.000 2.302 8 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 8 Q C 0.946 177.057 176.000 0.185 0.000 0.936 8 Q CA 1.430 57.307 55.803 0.124 0.000 0.886 8 Q CB -0.914 27.876 28.738 0.086 0.000 0.986 8 Q HN 0.778 nan 8.270 nan 0.000 0.487 9 N N 0.317 119.083 118.700 0.110 0.000 2.762 9 N HA 0.535 5.276 4.740 0.001 0.000 0.252 9 N C -0.537 175.012 175.510 0.064 0.000 1.269 9 N CA -0.262 52.860 53.050 0.120 0.000 0.799 9 N CB 0.286 38.846 38.487 0.122 0.000 1.173 9 N HN 0.689 nan 8.380 nan 0.000 0.516 10 I N 2.325 122.926 120.570 0.051 0.000 2.483 10 I HA 0.338 4.508 4.170 0.001 0.000 0.291 10 I C 0.362 176.495 176.117 0.027 0.000 1.112 10 I CA -0.341 60.978 61.300 0.032 0.000 1.350 10 I CB 0.039 38.053 38.000 0.023 0.000 1.419 10 I HN 0.620 nan 8.210 nan 0.000 0.523 11 I N 7.741 128.325 120.570 0.023 0.000 2.428 11 I HA 0.650 4.821 4.170 0.001 0.000 0.296 11 I C -2.376 173.745 176.117 0.006 0.000 0.985 11 I CA -2.231 59.078 61.300 0.015 0.000 1.260 11 I CB 1.082 39.091 38.000 0.015 0.000 1.389 11 I HN 0.358 nan 8.210 nan 0.000 0.484 12 P HA 0.268 nan 4.420 nan 0.000 0.271 12 P C 0.745 178.040 177.300 -0.009 0.000 1.218 12 P CA -0.174 62.924 63.100 -0.004 0.000 0.780 12 P CB 0.922 32.618 31.700 -0.006 0.000 0.901 13 I N 1.161 121.725 120.570 -0.009 0.000 2.194 13 I HA -0.294 3.877 4.170 0.001 0.000 0.246 13 I C 1.973 178.078 176.117 -0.020 0.000 1.093 13 I CA 1.524 62.816 61.300 -0.012 0.000 1.355 13 I CB -0.524 37.471 38.000 -0.009 0.000 1.046 13 I HN 0.284 nan 8.210 nan 0.000 0.413 14 I N 0.404 120.963 120.570 -0.018 0.000 2.194 14 I HA -0.305 3.866 4.170 0.001 0.000 0.246 14 I C 2.460 178.558 176.117 -0.031 0.000 1.093 14 I CA 1.599 62.885 61.300 -0.023 0.000 1.355 14 I CB -0.544 37.445 38.000 -0.017 0.000 1.046 14 I HN 0.099 nan 8.210 nan 0.000 0.413 15 K N 0.884 121.267 120.400 -0.028 0.000 2.155 15 K HA -0.080 4.241 4.320 0.001 0.000 0.203 15 K C 2.008 178.578 176.600 -0.052 0.000 1.052 15 K CA 1.137 57.404 56.287 -0.033 0.000 0.948 15 K CB -0.072 32.416 32.500 -0.020 0.000 0.728 15 K HN 0.320 nan 8.250 nan 0.000 0.448 16 K N 0.551 120.922 120.400 -0.048 0.000 2.074 16 K HA -0.209 4.112 4.320 0.001 0.000 0.209 16 K C 2.358 178.891 176.600 -0.111 0.000 1.048 16 K CA 2.134 58.381 56.287 -0.067 0.000 0.926 16 K CB -0.141 32.333 32.500 -0.044 0.000 0.713 16 K HN 0.312 nan 8.250 nan 0.000 0.444 17 E N 1.134 121.280 120.200 -0.091 0.000 2.106 17 E HA -0.140 4.211 4.350 0.001 0.000 0.192 17 E C 1.945 178.461 176.600 -0.140 0.000 0.984 17 E CA 1.743 58.078 56.400 -0.107 0.000 0.806 17 E CB -0.731 28.928 29.700 -0.067 0.000 0.750 17 E HN 0.318 nan 8.360 nan 0.000 0.458 18 S N 0.095 115.726 115.700 -0.115 0.000 2.383 18 S HA -0.005 4.466 4.470 0.001 0.000 0.227 18 S C 2.142 176.643 174.600 -0.163 0.000 1.026 18 S CA 1.093 59.227 58.200 -0.111 0.000 0.981 18 S CB -0.240 62.919 63.200 -0.069 0.000 0.818 18 S HN 0.544 nan 8.310 nan 0.000 0.472 19 I N 0.936 121.388 120.570 -0.197 0.000 2.315 19 I HA -0.104 4.067 4.170 0.001 0.000 0.248 19 I C 1.973 177.700 176.117 -0.649 0.000 1.117 19 I CA 0.935 62.083 61.300 -0.255 0.000 1.404 19 I CB -0.186 37.707 38.000 -0.178 0.000 1.071 19 I HN 0.148 nan 8.210 nan 0.000 0.419 20 V N -0.863 118.571 119.914 -0.801 0.000 2.878 20 V HA -0.071 4.050 4.120 0.001 0.000 0.250 20 V C 2.117 177.704 176.094 -0.845 0.000 1.075 20 V CA 1.167 62.625 62.300 -1.404 0.000 1.096 20 V CB 0.151 31.523 31.823 -0.751 0.000 0.724 20 V HN 0.285 nan 8.190 nan 0.000 0.467 21 S N 0.123 115.576 115.700 -0.411 0.000 2.603 21 S HA 0.148 4.619 4.470 0.001 0.000 0.229 21 S C 1.470 176.003 174.600 -0.113 0.000 0.972 21 S CA 0.692 58.771 58.200 -0.201 0.000 0.935 21 S CB -0.127 62.999 63.200 -0.124 0.000 0.769 21 S HN 0.435 nan 8.310 nan 0.000 0.536 22 L N -0.262 120.903 121.223 -0.097 0.000 2.640 22 L HA 0.231 4.572 4.340 0.001 0.000 0.230 22 L C 1.009 177.950 176.870 0.118 0.000 1.123 22 L CA 0.048 54.901 54.840 0.021 0.000 0.900 22 L CB -0.118 41.965 42.059 0.039 0.000 1.146 22 L HN 0.246 nan 8.230 nan 0.000 0.484 23 F N 1.260 121.044 119.950 -0.277 0.000 2.250 23 F HA -0.186 4.341 4.527 0.001 0.000 0.301 23 F C 2.257 177.891 175.800 -0.277 0.000 1.077 23 F CA 0.816 58.515 58.000 -0.501 0.000 1.348 23 F CB -0.675 37.579 39.000 -1.242 0.000 1.040 23 F HN 0.190 nan 8.300 nan 0.000 0.509 24 E N 0.315 120.571 120.200 0.094 0.000 2.086 24 E HA -0.266 4.084 4.350 0.001 0.000 0.200 24 E C 2.281 178.960 176.600 0.132 0.000 1.012 24 E CA 2.152 58.665 56.400 0.187 0.000 0.812 24 E CB -0.316 29.458 29.700 0.123 0.000 0.743 24 E HN 0.433 nan 8.360 nan 0.000 0.453 25 K N 0.302 120.751 120.400 0.082 0.000 2.487 25 K HA 0.163 4.484 4.320 0.001 0.000 0.192 25 K C 1.313 177.939 176.600 0.044 0.000 1.027 25 K CA 0.790 57.110 56.287 0.056 0.000 1.054 25 K CB -0.623 31.901 32.500 0.040 0.000 0.824 25 K HN 0.362 nan 8.250 nan 0.000 0.510 26 G N -0.384 108.442 108.800 0.045 0.000 2.160 26 G HA2 -0.147 3.813 3.960 0.001 0.000 0.251 26 G HA3 -0.147 3.813 3.960 0.001 0.000 0.251 26 G C -0.008 174.869 174.900 -0.039 0.000 1.008 26 G CA 0.428 45.527 45.100 -0.001 0.000 0.724 26 G HN 0.485 nan 8.290 nan 0.000 0.514 27 I N -0.588 119.977 120.570 -0.008 0.000 2.785 27 I HA 0.674 4.844 4.170 0.001 0.000 0.302 27 I C 0.532 176.700 176.117 0.085 0.000 1.069 27 I CA -1.152 60.154 61.300 0.009 0.000 1.045 27 I CB 1.789 39.803 38.000 0.023 0.000 1.236 27 I HN 0.178 nan 8.210 nan 0.000 0.429 28 R N 2.581 123.126 120.500 0.076 0.000 2.843 28 R HA 0.440 4.781 4.340 0.001 0.000 0.232 28 R C 0.794 177.164 176.300 0.116 0.000 1.305 28 R CA -0.778 55.438 56.100 0.192 0.000 1.096 28 R CB 0.583 30.954 30.300 0.118 0.000 1.455 28 R HN 0.555 nan 8.270 nan 0.000 0.520 29 Q N 1.024 120.889 119.800 0.108 0.000 1.991 29 Q HA -0.252 4.088 4.340 0.001 0.000 0.213 29 Q C 0.792 176.812 176.000 0.034 0.000 1.022 29 Q CA 2.435 58.265 55.803 0.045 0.000 0.877 29 Q CB -0.322 28.437 28.738 0.035 0.000 0.970 29 Q HN 0.613 nan 8.270 nan 0.000 0.414 30 D N -1.380 119.040 120.400 0.034 0.000 2.355 30 D HA 0.067 4.708 4.640 0.001 0.000 0.253 30 D C 0.954 177.265 176.300 0.018 0.000 1.187 30 D CA 0.826 54.840 54.000 0.022 0.000 0.900 30 D CB -0.350 40.461 40.800 0.019 0.000 0.915 30 D HN 0.504 nan 8.370 nan 0.000 0.516 31 G N 0.719 109.531 108.800 0.021 0.000 2.245 31 G HA2 -0.393 3.567 3.960 0.001 0.000 0.264 31 G HA3 -0.393 3.567 3.960 0.001 0.000 0.264 31 G C 0.481 175.387 174.900 0.010 0.000 0.985 31 G CA 0.389 45.499 45.100 0.016 0.000 0.625 31 G HN 0.785 nan 8.290 nan 0.000 0.536 32 R N 0.695 121.198 120.500 0.006 0.000 2.543 32 R HA 0.646 4.987 4.340 0.001 0.000 0.268 32 R C 0.269 176.552 176.300 -0.028 0.000 1.067 32 R CA -0.548 55.547 56.100 -0.007 0.000 1.142 32 R CB 0.837 31.133 30.300 -0.007 0.000 1.110 32 R HN 0.223 nan 8.270 nan 0.000 0.549 33 K N 1.333 121.711 120.400 -0.036 0.000 2.138 33 K HA 0.108 4.429 4.320 0.001 0.000 0.251 33 K C 1.218 177.752 176.600 -0.111 0.000 1.015 33 K CA -0.517 55.734 56.287 -0.059 0.000 0.917 33 K CB 0.632 33.109 32.500 -0.038 0.000 1.021 33 K HN 0.513 nan 8.250 nan 0.000 0.485 34 L N 1.012 122.141 121.223 -0.157 0.000 2.265 34 L HA -0.154 4.187 4.340 0.001 0.000 0.215 34 L C 2.056 178.834 176.870 -0.154 0.000 1.117 34 L CA 1.511 56.211 54.840 -0.233 0.000 0.782 34 L CB -0.854 41.048 42.059 -0.261 0.000 0.914 34 L HN 0.851 nan 8.230 nan 0.000 0.441 35 T N -5.629 108.869 114.554 -0.094 0.000 3.086 35 T HA 0.088 4.438 4.350 0.001 0.000 0.250 35 T C 0.519 175.200 174.700 -0.033 0.000 1.074 35 T CA -0.435 61.630 62.100 -0.059 0.000 0.988 35 T CB -0.040 68.808 68.868 -0.033 0.000 0.988 35 T HN -0.021 nan 8.240 nan 0.000 0.530 36 D N 1.314 121.688 120.400 -0.043 0.000 2.304 36 D HA 0.322 4.963 4.640 0.001 0.000 0.250 36 D C -0.546 175.738 176.300 -0.026 0.000 1.107 36 D CA -0.357 53.646 54.000 0.005 0.000 0.885 36 D CB 0.550 41.350 40.800 0.001 0.000 1.192 36 D HN 0.253 nan 8.370 nan 0.000 0.436 37 Y N 1.081 121.375 120.300 -0.010 0.000 2.314 37 Y HA 0.173 4.724 4.550 0.001 0.000 0.334 37 Y C 1.540 177.438 175.900 -0.003 0.000 1.266 37 Y CA 0.031 58.129 58.100 -0.003 0.000 1.391 37 Y CB 0.765 39.227 38.460 0.004 0.000 1.306 37 Y HN 0.105 nan 8.280 nan 0.000 0.558 38 R N 1.977 122.559 120.500 0.137 0.000 2.726 38 R HA 0.204 4.545 4.340 0.001 0.000 0.272 38 R C -2.396 173.966 176.300 0.104 0.000 1.097 38 R CA -1.576 54.576 56.100 0.085 0.000 1.198 38 R CB -0.460 29.870 30.300 0.050 0.000 1.114 38 R HN 0.378 nan 8.270 nan 0.000 0.550 39 P HA -0.060 nan 4.420 nan 0.000 0.264 39 P C -1.200 176.129 177.300 0.048 0.000 1.183 39 P CA 0.204 63.337 63.100 0.056 0.000 0.763 39 P CB 0.421 32.143 31.700 0.037 0.000 0.807 40 L N 3.377 124.628 121.223 0.047 0.000 2.333 40 L HA 0.606 4.947 4.340 0.001 0.000 0.280 40 L C -0.394 176.453 176.870 -0.039 0.000 1.004 40 L CA -0.141 54.695 54.840 -0.008 0.000 0.820 40 L CB 1.532 43.580 42.059 -0.019 0.000 1.247 40 L HN 0.431 nan 8.230 nan 0.000 0.416 41 S N 5.040 120.666 115.700 -0.123 0.000 2.536 41 S HA 0.817 5.288 4.470 0.001 0.000 0.298 41 S C -0.627 173.777 174.600 -0.326 0.000 1.083 41 S CA -0.731 57.358 58.200 -0.186 0.000 0.995 41 S CB 1.514 64.677 63.200 -0.061 0.000 1.058 41 S HN 0.535 nan 8.310 nan 0.000 0.488 42 I N 2.070 122.378 120.570 -0.436 0.000 2.468 42 I HA 0.275 4.446 4.170 0.001 0.000 0.284 42 I C -0.738 175.309 176.117 -0.116 0.000 1.038 42 I CA -0.459 60.659 61.300 -0.303 0.000 1.083 42 I CB 2.221 39.980 38.000 -0.402 0.000 1.223 42 I HN 0.634 nan 8.210 nan 0.000 0.443 43 T N 7.119 121.628 114.554 -0.075 0.000 2.781 43 T HA 0.478 4.829 4.350 0.001 0.000 0.305 43 T C 0.209 174.938 174.700 0.048 0.000 1.001 43 T CA -0.422 61.678 62.100 0.000 0.000 0.950 43 T CB 0.340 69.200 68.868 -0.013 0.000 0.955 43 T HN 0.270 nan 8.240 nan 0.000 0.471 44 L N 2.656 123.915 121.223 0.060 0.000 2.452 44 L HA 0.266 4.607 4.340 0.001 0.000 0.267 44 L C 1.093 178.019 176.870 0.093 0.000 1.188 44 L CA -0.234 54.648 54.840 0.069 0.000 0.821 44 L CB 0.054 42.147 42.059 0.056 0.000 1.102 44 L HN 0.661 nan 8.230 nan 0.000 0.470 45 D N -0.101 120.351 120.400 0.086 0.000 2.870 45 D HA -0.301 4.339 4.640 0.001 0.000 0.228 45 D C 0.596 176.952 176.300 0.094 0.000 1.147 45 D CA 0.795 54.838 54.000 0.072 0.000 0.757 45 D CB -0.854 39.974 40.800 0.045 0.000 1.091 45 D HN 0.601 nan 8.370 nan 0.000 0.429 46 Y N 0.222 120.527 120.300 0.009 0.000 2.200 46 Y HA 0.215 4.765 4.550 0.001 0.000 0.290 46 Y C 1.333 177.237 175.900 0.007 0.000 1.137 46 Y CA 1.593 59.698 58.100 0.009 0.000 1.163 46 Y CB -0.028 38.438 38.460 0.009 0.000 0.988 46 Y HN 0.215 nan 8.280 nan 0.000 0.518 47 A N 1.549 124.365 122.820 -0.006 0.000 2.506 47 A HA 0.258 4.578 4.320 0.001 0.000 0.320 47 A C 1.031 178.580 177.584 -0.058 0.000 1.424 47 A CA -0.605 51.385 52.037 -0.079 0.000 1.044 47 A CB 0.041 19.042 19.000 0.002 0.000 1.140 47 A HN 0.247 nan 8.150 nan 0.000 0.538 48 K N 1.626 121.970 120.400 -0.094 0.000 2.209 48 K HA -0.082 4.239 4.320 0.001 0.000 0.204 48 K C 1.031 177.618 176.600 -0.022 0.000 1.048 48 K CA 1.373 57.629 56.287 -0.051 0.000 0.940 48 K CB 0.040 32.502 32.500 -0.064 0.000 0.729 48 K HN 0.690 nan 8.250 nan 0.000 0.451 49 K N 0.327 120.708 120.400 -0.031 0.000 2.404 49 K HA 0.168 4.489 4.320 0.001 0.000 0.194 49 K C 0.524 177.123 176.600 -0.002 0.000 1.023 49 K CA -0.112 56.164 56.287 -0.018 0.000 1.094 49 K CB 0.539 33.018 32.500 -0.034 0.000 0.841 49 K HN -0.003 nan 8.250 nan 0.000 0.523 50 A N 1.478 124.299 122.820 0.001 0.000 2.351 50 A HA 0.075 4.395 4.320 0.001 0.000 0.257 50 A C 0.345 177.959 177.584 0.049 0.000 1.087 50 A CA -0.372 51.676 52.037 0.018 0.000 0.798 50 A CB 0.381 19.388 19.000 0.012 0.000 1.033 50 A HN 0.037 nan 8.150 nan 0.000 0.488 51 D N 0.563 121.002 120.400 0.065 0.000 2.224 51 D HA 0.156 4.796 4.640 0.001 0.000 0.205 51 D C 0.856 177.158 176.300 0.004 0.000 0.965 51 D CA 1.914 55.959 54.000 0.075 0.000 0.852 51 D CB 0.113 40.957 40.800 0.073 0.000 0.947 51 D HN 0.724 nan 8.370 nan 0.000 0.494 52 G N -0.923 107.883 108.800 0.010 0.000 2.742 52 G HA2 0.522 4.483 3.960 0.001 0.000 0.296 52 G HA3 0.522 4.483 3.960 0.001 0.000 0.296 52 G C -1.208 173.710 174.900 0.031 0.000 1.436 52 G CA -0.386 44.719 45.100 0.009 0.000 0.928 52 G HN 0.088 nan 8.290 nan 0.000 0.520 53 S N -1.067 114.661 115.700 0.046 0.000 2.588 53 S HA 0.926 5.397 4.470 0.001 0.000 0.269 53 S C -0.795 173.851 174.600 0.077 0.000 1.157 53 S CA -0.310 57.930 58.200 0.066 0.000 0.824 53 S CB 1.845 65.093 63.200 0.080 0.000 1.126 53 S HN 2.397 nan 8.310 nan 0.000 0.464 54 A N 0.857 123.722 122.820 0.076 0.000 2.456 54 A HA 0.684 5.005 4.320 0.001 0.000 0.288 54 A C -1.541 176.057 177.584 0.024 0.000 1.042 54 A CA -0.546 51.520 52.037 0.049 0.000 0.738 54 A CB 1.276 20.292 19.000 0.028 0.000 1.266 54 A HN 1.246 nan 8.150 nan 0.000 0.407 55 L N 3.690 124.895 121.223 -0.030 0.000 2.255 55 L HA 0.606 4.947 4.340 0.001 0.000 0.289 55 L C -0.781 176.007 176.870 -0.137 0.000 1.046 55 L CA -0.108 54.645 54.840 -0.145 0.000 0.816 55 L CB 1.157 42.942 42.059 -0.457 0.000 1.197 55 L HN 0.434 nan 8.230 nan 0.000 0.427 56 V N 5.818 125.673 119.914 -0.098 0.000 2.383 56 V HA 0.376 4.496 4.120 0.001 0.000 0.275 56 V C 0.041 176.081 176.094 -0.090 0.000 1.036 56 V CA -0.645 61.595 62.300 -0.101 0.000 0.889 56 V CB 1.146 32.928 31.823 -0.067 0.000 0.985 56 V HN 0.640 nan 8.190 nan 0.000 0.459 57 K N 5.086 125.426 120.400 -0.100 0.000 2.367 57 K HA 0.528 4.849 4.320 0.001 0.000 0.263 57 K C -1.102 175.470 176.600 -0.046 0.000 1.000 57 K CA -0.690 55.557 56.287 -0.067 0.000 0.891 57 K CB 1.698 34.158 32.500 -0.068 0.000 1.117 57 K HN 0.415 nan 8.250 nan 0.000 0.443 58 L N 3.543 124.754 121.223 -0.020 0.000 2.337 58 L HA 0.377 4.718 4.340 0.001 0.000 0.269 58 L C 0.566 177.447 176.870 0.018 0.000 1.018 58 L CA 0.677 55.527 54.840 0.017 0.000 0.876 58 L CB 0.347 42.436 42.059 0.050 0.000 1.236 58 L HN 0.898 nan 8.230 nan 0.000 0.436 59 G N 3.481 112.293 108.800 0.020 0.000 2.622 59 G HA2 -0.441 3.520 3.960 0.001 0.000 0.307 59 G HA3 -0.441 3.520 3.960 0.001 0.000 0.307 59 G C 0.711 175.614 174.900 0.004 0.000 1.226 59 G CA 0.743 45.851 45.100 0.013 0.000 0.997 59 G HN 1.103 nan 8.290 nan 0.000 0.551 60 T N -1.935 112.622 114.554 0.004 0.000 3.107 60 T HA 0.421 4.772 4.350 0.001 0.000 0.249 60 T C 0.986 175.687 174.700 0.002 0.000 1.096 60 T CA 1.388 63.493 62.100 0.008 0.000 1.012 60 T CB 0.080 68.960 68.868 0.021 0.000 0.977 60 T HN 0.683 nan 8.240 nan 0.000 0.527 61 T N 3.139 117.682 114.554 -0.019 0.000 2.794 61 T HA 0.505 4.855 4.350 0.001 0.000 0.296 61 T C -0.581 174.106 174.700 -0.023 0.000 0.949 61 T CA -0.255 61.821 62.100 -0.040 0.000 1.101 61 T CB 0.619 69.437 68.868 -0.084 0.000 0.905 61 T HN 0.387 nan 8.240 nan 0.000 0.516 62 M N 4.814 124.410 119.600 -0.006 0.000 2.197 62 M HA 0.578 5.059 4.480 0.001 0.000 0.301 62 M C -1.815 174.496 176.300 0.019 0.000 0.987 62 M CA -0.634 54.661 55.300 -0.008 0.000 0.921 62 M CB 1.055 33.651 32.600 -0.007 0.000 1.569 62 M HN 0.311 nan 8.290 nan 0.000 0.431 63 V N 5.484 125.403 119.914 0.008 0.000 2.531 63 V HA 0.517 4.638 4.120 0.001 0.000 0.301 63 V C -1.226 174.892 176.094 0.040 0.000 1.034 63 V CA -0.801 61.527 62.300 0.046 0.000 0.865 63 V CB 1.858 33.705 31.823 0.041 0.000 0.995 63 V HN 0.779 nan 8.190 nan 0.000 0.424 64 L N 4.957 126.235 121.223 0.092 0.000 2.298 64 L HA 0.908 5.249 4.340 0.001 0.000 0.284 64 L C 0.168 177.104 176.870 0.109 0.000 1.013 64 L CA -0.102 54.793 54.840 0.092 0.000 0.824 64 L CB 1.019 43.155 42.059 0.129 0.000 1.221 64 L HN 0.780 nan 8.230 nan 0.000 0.418 65 A N 3.460 126.329 122.820 0.081 0.000 2.324 65 A HA 0.927 5.248 4.320 0.001 0.000 0.330 65 A C -0.044 177.573 177.584 0.055 0.000 1.165 65 A CA 0.068 52.151 52.037 0.076 0.000 0.813 65 A CB 1.128 20.172 19.000 0.074 0.000 1.197 65 A HN 0.915 nan 8.150 nan 0.000 0.484 66 G N 0.138 108.958 108.800 0.034 0.000 2.667 66 G HA2 0.645 4.606 3.960 0.001 0.000 0.298 66 G HA3 0.645 4.606 3.960 0.001 0.000 0.298 66 G C -0.542 174.381 174.900 0.039 0.000 1.377 66 G CA 0.073 45.186 45.100 0.022 0.000 0.964 66 G HN 1.199 nan 8.290 nan 0.000 0.493 67 T N -1.464 113.116 114.554 0.044 0.000 2.912 67 T HA 0.800 5.151 4.350 0.001 0.000 0.288 67 T C -0.763 173.986 174.700 0.082 0.000 1.030 67 T CA -0.929 61.213 62.100 0.070 0.000 1.020 67 T CB 2.499 71.391 68.868 0.039 0.000 1.056 67 T HN 0.384 nan 8.240 nan 0.000 0.480 68 K N 1.298 121.789 120.400 0.152 0.000 2.565 68 K HA 0.628 4.949 4.320 0.001 0.000 0.249 68 K C -1.667 175.102 176.600 0.282 0.000 0.958 68 K CA -0.619 55.772 56.287 0.172 0.000 0.806 68 K CB 1.301 33.875 32.500 0.123 0.000 1.194 68 K HN 0.504 nan 8.250 nan 0.000 0.434 69 L N 2.796 124.139 121.223 0.200 0.000 2.292 69 L HA 0.466 4.807 4.340 0.001 0.000 0.284 69 L C -0.137 176.998 176.870 0.441 0.000 1.065 69 L CA 0.201 55.185 54.840 0.240 0.000 0.806 69 L CB 1.246 43.234 42.059 -0.118 0.000 1.175 69 L HN 0.608 nan 8.230 nan 0.000 0.431 70 E N 3.022 123.541 120.200 0.531 0.000 2.336 70 E HA 0.505 4.856 4.350 0.001 0.000 0.267 70 E C -1.058 175.733 176.600 0.318 0.000 0.906 70 E CA -0.933 55.733 56.400 0.444 0.000 0.781 70 E CB 2.378 32.324 29.700 0.411 0.000 1.261 70 E HN 0.273 nan 8.360 nan 0.000 0.436 71 I N 2.296 122.906 120.570 0.066 0.000 2.352 71 I HA 0.274 4.444 4.170 0.001 0.000 0.290 71 I C -0.173 175.889 176.117 -0.093 0.000 1.036 71 I CA 0.163 61.345 61.300 -0.196 0.000 1.336 71 I CB 0.244 38.075 38.000 -0.283 0.000 1.407 71 I HN 0.427 nan 8.210 nan 0.000 0.497 72 D N 4.260 124.582 120.400 -0.130 0.000 2.552 72 D HA 0.362 5.003 4.640 0.001 0.000 0.239 72 D C 0.036 176.247 176.300 -0.148 0.000 1.139 72 D CA -0.468 53.466 54.000 -0.111 0.000 0.914 72 D CB 2.139 42.868 40.800 -0.118 0.000 1.461 72 D HN 0.467 nan 8.370 nan 0.000 0.462 73 K N 1.413 121.737 120.400 -0.128 0.000 2.350 73 K HA 0.379 4.699 4.320 0.001 0.000 0.279 73 K C -2.308 174.175 176.600 -0.196 0.000 1.027 73 K CA -1.014 55.196 56.287 -0.129 0.000 0.969 73 K CB -0.583 31.867 32.500 -0.084 0.000 0.954 73 K HN 0.245 nan 8.250 nan 0.000 0.474 74 P HA 0.162 nan 4.420 nan 0.000 0.274 74 P C -0.790 176.397 177.300 -0.189 0.000 1.246 74 P CA -0.486 62.474 63.100 -0.234 0.000 0.795 74 P CB 0.158 31.784 31.700 -0.123 0.000 1.006 75 Y N -1.020 119.263 120.300 -0.029 0.000 2.610 75 Y HA 0.143 4.693 4.550 0.001 0.000 0.332 75 Y C 2.348 178.236 175.900 -0.020 0.000 1.201 75 Y CA 0.833 58.919 58.100 -0.023 0.000 1.465 75 Y CB -1.029 37.417 38.460 -0.024 0.000 1.283 75 Y HN 0.535 nan 8.280 nan 0.000 0.563 76 E N 1.875 122.161 120.200 0.144 0.000 2.331 76 E HA -0.199 4.152 4.350 0.001 0.000 0.199 76 E C 1.149 177.785 176.600 0.060 0.000 1.008 76 E CA 1.686 58.129 56.400 0.071 0.000 0.843 76 E CB -0.628 29.103 29.700 0.052 0.000 0.761 76 E HN 0.802 nan 8.360 nan 0.000 0.507 77 D N -0.707 119.741 120.400 0.080 0.000 2.324 77 D HA -0.075 4.566 4.640 0.001 0.000 0.212 77 D C 1.300 177.634 176.300 0.057 0.000 0.984 77 D CA 1.311 55.340 54.000 0.048 0.000 0.885 77 D CB -0.277 40.536 40.800 0.021 0.000 0.996 77 D HN 0.417 nan 8.370 nan 0.000 0.505 78 T N -0.608 114.007 114.554 0.102 0.000 3.368 78 T HA 0.319 4.670 4.350 0.001 0.000 0.321 78 T C -1.947 172.785 174.700 0.053 0.000 1.830 78 T CA -1.391 60.759 62.100 0.083 0.000 1.494 78 T CB 1.445 70.386 68.868 0.121 0.000 1.045 78 T HN -0.135 nan 8.240 nan 0.000 0.729 79 P HA 0.083 nan 4.420 nan 0.000 0.236 79 P C 0.307 177.599 177.300 -0.014 0.000 1.177 79 P CA 0.424 63.525 63.100 0.001 0.000 0.773 79 P CB 0.216 31.917 31.700 0.002 0.000 0.878 80 N N 0.088 118.786 118.700 -0.004 0.000 2.328 80 N HA 0.149 4.889 4.740 0.001 0.000 0.247 80 N C 0.047 175.554 175.510 -0.006 0.000 1.165 80 N CA 0.120 53.165 53.050 -0.009 0.000 0.873 80 N CB 0.797 39.282 38.487 -0.004 0.000 1.125 80 N HN 0.378 nan 8.380 nan 0.000 0.513 81 Q N -0.804 118.991 119.800 -0.009 0.000 2.379 81 Q HA 0.552 4.893 4.340 0.001 0.000 0.278 81 Q C -0.002 175.983 176.000 -0.025 0.000 1.068 81 Q CA -0.928 54.872 55.803 -0.005 0.000 0.816 81 Q CB 2.211 30.956 28.738 0.012 0.000 1.387 81 Q HN 0.125 nan 8.270 nan 0.000 0.413 82 G N 0.983 109.775 108.800 -0.014 0.000 2.525 82 G HA2 0.384 4.345 3.960 0.001 0.000 0.287 82 G HA3 0.384 4.345 3.960 0.001 0.000 0.287 82 G C -0.499 174.371 174.900 -0.050 0.000 1.350 82 G CA -0.415 44.669 45.100 -0.027 0.000 1.039 82 G HN 0.526 nan 8.290 nan 0.000 0.513 83 N N -0.695 117.953 118.700 -0.087 0.000 2.284 83 N HA 0.417 5.158 4.740 0.001 0.000 0.300 83 N C -1.521 173.907 175.510 -0.135 0.000 1.047 83 N CA -0.502 52.477 53.050 -0.118 0.000 0.821 83 N CB 2.601 40.953 38.487 -0.225 0.000 1.337 83 N HN 0.315 nan 8.380 nan 0.000 0.482 84 L N 2.122 123.283 121.223 -0.103 0.000 2.313 84 L HA 0.618 4.959 4.340 0.001 0.000 0.283 84 L C -1.190 175.602 176.870 -0.130 0.000 1.013 84 L CA -0.398 54.376 54.840 -0.110 0.000 0.816 84 L CB 0.783 42.811 42.059 -0.053 0.000 1.236 84 L HN 0.483 nan 8.230 nan 0.000 0.419 85 I N 5.942 126.400 120.570 -0.186 0.000 2.410 85 I HA 0.395 4.566 4.170 0.001 0.000 0.286 85 I C -0.841 175.291 176.117 0.025 0.000 1.009 85 I CA -0.737 60.486 61.300 -0.129 0.000 1.111 85 I CB 1.870 39.653 38.000 -0.361 0.000 1.262 85 I HN 0.240 nan 8.210 nan 0.000 0.443 86 V N 5.361 125.306 119.914 0.052 0.000 2.370 86 V HA 0.380 4.501 4.120 0.001 0.000 0.279 86 V C -0.285 175.878 176.094 0.115 0.000 1.029 86 V CA -0.563 61.788 62.300 0.085 0.000 0.870 86 V CB 1.544 33.400 31.823 0.056 0.000 0.984 86 V HN 0.711 nan 8.190 nan 0.000 0.451 87 N N 4.165 122.958 118.700 0.155 0.000 2.399 87 N HA 0.551 5.292 4.740 0.001 0.000 0.280 87 N C -1.335 174.276 175.510 0.167 0.000 1.008 87 N CA -0.297 52.852 53.050 0.165 0.000 0.894 87 N CB 1.991 40.612 38.487 0.224 0.000 1.273 87 N HN 0.351 nan 8.380 nan 0.000 0.486 88 V N 2.859 122.839 119.914 0.111 0.000 2.417 88 V HA 0.463 4.584 4.120 0.001 0.000 0.291 88 V C -0.249 175.853 176.094 0.013 0.000 1.024 88 V CA -0.650 61.705 62.300 0.091 0.000 0.861 88 V CB 1.486 33.345 31.823 0.060 0.000 0.985 88 V HN 0.639 nan 8.190 nan 0.000 0.436 89 E N 4.170 124.328 120.200 -0.070 0.000 2.210 89 E HA 0.510 4.860 4.350 0.001 0.000 0.266 89 E C -1.260 175.222 176.600 -0.197 0.000 0.883 89 E CA -0.725 55.524 56.400 -0.253 0.000 0.761 89 E CB 2.443 31.771 29.700 -0.620 0.000 1.156 89 E HN 0.536 nan 8.360 nan 0.000 0.412 90 L N 4.780 125.906 121.223 -0.162 0.000 2.302 90 L HA 0.299 4.639 4.340 0.001 0.000 0.285 90 L C -0.216 176.626 176.870 -0.046 0.000 1.090 90 L CA -0.329 54.458 54.840 -0.089 0.000 0.866 90 L CB -0.084 41.752 42.059 -0.373 0.000 1.244 90 L HN 0.376 nan 8.230 nan 0.000 0.435 91 L N 5.698 126.960 121.223 0.066 0.000 2.426 91 L HA 0.171 4.512 4.340 0.001 0.000 0.271 91 L C -0.869 176.146 176.870 0.240 0.000 1.169 91 L CA -1.480 53.400 54.840 0.067 0.000 0.836 91 L CB 0.669 42.764 42.059 0.059 0.000 1.112 91 L HN 0.362 nan 8.230 nan 0.000 0.465 92 P HA -0.154 nan 4.420 nan 0.000 0.223 92 P C 1.448 178.837 177.300 0.148 0.000 1.144 92 P CA 0.961 64.184 63.100 0.206 0.000 0.783 92 P CB 0.233 32.002 31.700 0.115 0.000 0.771 93 L N -0.198 121.100 121.223 0.126 0.000 2.191 93 L HA -0.092 4.248 4.340 0.001 0.000 0.212 93 L C 2.712 179.633 176.870 0.086 0.000 1.103 93 L CA 1.785 56.680 54.840 0.091 0.000 0.769 93 L CB -1.446 40.672 42.059 0.098 0.000 0.908 93 L HN -0.044 nan 8.230 nan 0.000 0.438 94 A N -2.313 120.601 122.820 0.156 0.000 2.016 94 A HA -0.043 4.278 4.320 0.001 0.000 0.217 94 A C 0.462 178.064 177.584 0.029 0.000 1.162 94 A CA 0.905 53.042 52.037 0.167 0.000 0.662 94 A CB -0.134 19.090 19.000 0.373 0.000 0.812 94 A HN 0.324 nan 8.150 nan 0.000 0.450 95 Y N -2.241 117.802 120.300 -0.428 0.000 2.521 95 Y HA 0.358 4.909 4.550 0.001 0.000 0.332 95 Y C 0.627 176.250 175.900 -0.461 0.000 1.121 95 Y CA -0.638 57.061 58.100 -0.669 0.000 1.037 95 Y CB 0.943 38.496 38.460 -1.512 0.000 1.330 95 Y HN 0.239 nan 8.280 nan 0.000 0.452 96 E N 0.627 120.312 120.200 -0.859 0.000 2.130 96 E HA -0.187 4.164 4.350 0.001 0.000 0.196 96 E C 1.130 177.590 176.600 -0.233 0.000 0.998 96 E CA 2.313 58.428 56.400 -0.475 0.000 0.806 96 E CB 0.235 29.637 29.700 -0.497 0.000 0.738 96 E HN 0.745 nan 8.360 nan 0.000 0.459 97 T N -1.714 112.749 114.554 -0.152 0.000 3.107 97 T HA 0.105 4.455 4.350 0.001 0.000 0.249 97 T C 0.195 175.090 174.700 0.326 0.000 1.096 97 T CA -0.445 61.723 62.100 0.112 0.000 1.012 97 T CB -0.144 68.847 68.868 0.206 0.000 0.977 97 T HN -0.078 nan 8.240 nan 0.000 0.527 98 F N 3.298 123.288 119.950 0.066 0.000 2.462 98 F HA 0.442 4.970 4.527 0.001 0.000 0.360 98 F C 0.737 176.544 175.800 0.012 0.000 1.134 98 F CA -1.609 56.411 58.000 0.033 0.000 1.148 98 F CB -0.161 38.866 39.000 0.044 0.000 1.147 98 F HN 0.116 nan 8.300 nan 0.000 0.550 99 E N 4.989 125.286 120.200 0.161 0.000 2.313 99 E HA 0.258 4.609 4.350 0.001 0.000 0.272 99 E C -2.097 174.533 176.600 0.051 0.000 1.038 99 E CA -1.703 54.747 56.400 0.083 0.000 0.863 99 E CB 0.832 30.563 29.700 0.051 0.000 1.060 99 E HN 0.251 nan 8.360 nan 0.000 0.402 100 P HA 0.331 nan 4.420 nan 0.000 0.276 100 P C -0.238 177.066 177.300 0.007 0.000 1.230 100 P CA -0.186 62.927 63.100 0.022 0.000 0.776 100 P CB 1.007 32.724 31.700 0.027 0.000 0.888 101 G N 2.394 111.189 108.800 -0.008 0.000 2.320 101 G HA2 0.453 4.414 3.960 0.001 0.000 0.296 101 G HA3 0.453 4.414 3.960 0.001 0.000 0.296 101 G C -3.226 171.660 174.900 -0.022 0.000 1.306 101 G CA -0.858 44.237 45.100 -0.009 0.000 0.836 101 G HN 0.387 nan 8.290 nan 0.000 0.517 102 P HA 0.472 nan 4.420 nan 0.000 0.274 102 P C -2.497 174.779 177.300 -0.041 0.000 1.237 102 P CA -1.051 62.037 63.100 -0.020 0.000 0.793 102 P CB -0.281 31.414 31.700 -0.008 0.000 0.977 103 P HA -0.026 nan 4.420 nan 0.000 0.260 103 P C -0.079 177.182 177.300 -0.064 0.000 1.172 103 P CA 0.421 63.480 63.100 -0.068 0.000 0.760 103 P CB 0.160 31.831 31.700 -0.048 0.000 0.773 104 D N 2.138 122.490 120.400 -0.079 0.000 2.447 104 D HA -0.012 4.629 4.640 0.001 0.000 0.265 104 D C 1.068 177.342 176.300 -0.043 0.000 1.250 104 D CA -0.487 53.486 54.000 -0.046 0.000 1.046 104 D CB 0.547 41.303 40.800 -0.074 0.000 1.095 104 D HN 0.529 nan 8.370 nan 0.000 0.555 105 E N -0.059 120.139 120.200 -0.003 0.000 2.209 105 E HA -0.244 4.107 4.350 0.001 0.000 0.196 105 E C 1.108 177.694 176.600 -0.023 0.000 0.993 105 E CA 0.944 57.342 56.400 -0.003 0.000 0.819 105 E CB -0.299 29.422 29.700 0.035 0.000 0.745 105 E HN 0.332 nan 8.360 nan 0.000 0.477 106 N N 1.251 119.925 118.700 -0.043 0.000 2.171 106 N HA -0.059 4.682 4.740 0.001 0.000 0.184 106 N C 1.949 177.437 175.510 -0.036 0.000 1.021 106 N CA 1.319 54.346 53.050 -0.039 0.000 0.854 106 N CB -0.189 38.260 38.487 -0.064 0.000 0.994 106 N HN 0.320 nan 8.380 nan 0.000 0.426 107 A N 1.629 124.408 122.820 -0.069 0.000 1.898 107 A HA -0.022 4.298 4.320 0.001 0.000 0.216 107 A C 2.321 179.889 177.584 -0.026 0.000 1.181 107 A CA 0.747 52.752 52.037 -0.054 0.000 0.620 107 A CB -0.590 18.355 19.000 -0.092 0.000 0.819 107 A HN 0.133 nan 8.150 nan 0.000 0.442 108 I N -0.532 120.018 120.570 -0.033 0.000 2.142 108 I HA -0.282 3.889 4.170 0.001 0.000 0.240 108 I C 2.601 178.710 176.117 -0.012 0.000 1.078 108 I CA 1.874 63.160 61.300 -0.023 0.000 1.343 108 I CB -0.355 37.621 38.000 -0.040 0.000 1.046 108 I HN 0.560 nan 8.210 nan 0.000 0.405 109 E N 1.409 121.601 120.200 -0.013 0.000 2.070 109 E HA -0.262 4.089 4.350 0.001 0.000 0.197 109 E C 2.369 178.968 176.600 -0.002 0.000 1.004 109 E CA 1.525 57.920 56.400 -0.009 0.000 0.805 109 E CB -0.129 29.566 29.700 -0.008 0.000 0.744 109 E HN 0.426 nan 8.360 nan 0.000 0.451 110 L N 0.464 121.690 121.223 0.005 0.000 1.990 110 L HA -0.243 4.098 4.340 0.001 0.000 0.213 110 L C 2.758 179.640 176.870 0.021 0.000 1.072 110 L CA 1.440 56.290 54.840 0.016 0.000 0.755 110 L CB -0.553 41.522 42.059 0.026 0.000 0.889 110 L HN 0.265 nan 8.230 nan 0.000 0.432 111 A N -0.113 122.721 122.820 0.023 0.000 1.908 111 A HA -0.215 4.105 4.320 0.001 0.000 0.218 111 A C 2.363 179.962 177.584 0.024 0.000 1.181 111 A CA 1.660 53.717 52.037 0.033 0.000 0.627 111 A CB -0.485 18.538 19.000 0.039 0.000 0.818 111 A HN 0.369 nan 8.150 nan 0.000 0.445 112 R N -0.852 119.655 120.500 0.011 0.000 2.090 112 R HA -0.015 4.326 4.340 0.001 0.000 0.228 112 R C 1.979 178.279 176.300 0.000 0.000 1.110 112 R CA 1.268 57.370 56.100 0.004 0.000 0.973 112 R CB -0.479 29.817 30.300 -0.005 0.000 0.869 112 R HN 0.402 nan 8.270 nan 0.000 0.440 113 V N 0.674 120.587 119.914 -0.002 0.000 2.427 113 V HA -0.173 3.948 4.120 0.001 0.000 0.248 113 V C 2.334 178.431 176.094 0.004 0.000 1.051 113 V CA 1.351 63.647 62.300 -0.007 0.000 1.048 113 V CB -0.182 31.633 31.823 -0.014 0.000 0.666 113 V HN 0.083 nan 8.190 nan 0.000 0.456 114 V N 0.167 120.091 119.914 0.016 0.000 2.270 114 V HA -0.265 3.856 4.120 0.001 0.000 0.245 114 V C 2.441 178.551 176.094 0.026 0.000 1.043 114 V CA 2.285 64.601 62.300 0.027 0.000 1.014 114 V CB -0.689 31.157 31.823 0.039 0.000 0.645 114 V HN 0.644 nan 8.190 nan 0.000 0.447 115 D N 0.776 121.190 120.400 0.023 0.000 2.154 115 D HA -0.288 4.353 4.640 0.001 0.000 0.190 115 D C 2.316 178.624 176.300 0.013 0.000 1.003 115 D CA 2.379 56.390 54.000 0.018 0.000 0.849 115 D CB 0.004 40.812 40.800 0.014 0.000 0.942 115 D HN 0.595 nan 8.370 nan 0.000 0.446 116 R N 0.141 120.646 120.500 0.008 0.000 2.115 116 R HA 0.024 4.364 4.340 0.001 0.000 0.226 116 R C 2.376 178.681 176.300 0.009 0.000 1.100 116 R CA 1.231 57.333 56.100 0.004 0.000 0.980 116 R CB -0.401 29.895 30.300 -0.005 0.000 0.875 116 R HN -0.075 nan 8.270 nan 0.000 0.445 117 S N 1.612 117.318 115.700 0.011 0.000 2.359 117 S HA -0.058 4.413 4.470 0.001 0.000 0.224 117 S C 1.934 176.561 174.600 0.044 0.000 1.035 117 S CA 1.440 59.652 58.200 0.020 0.000 1.018 117 S CB -0.245 62.968 63.200 0.021 0.000 0.876 117 S HN 0.256 nan 8.310 nan 0.000 0.448 118 L N 0.528 121.777 121.223 0.044 0.000 2.093 118 L HA -0.054 4.287 4.340 0.001 0.000 0.208 118 L C 2.743 179.638 176.870 0.042 0.000 1.085 118 L CA 1.188 56.058 54.840 0.050 0.000 0.755 118 L CB -0.344 41.736 42.059 0.035 0.000 0.904 118 L HN 0.218 nan 8.230 nan 0.000 0.435 119 R N -0.013 120.504 120.500 0.028 0.000 2.055 119 R HA -0.116 4.225 4.340 0.001 0.000 0.226 119 R C 1.717 178.037 176.300 0.032 0.000 1.135 119 R CA 1.462 57.575 56.100 0.021 0.000 0.959 119 R CB 0.049 30.356 30.300 0.011 0.000 0.854 119 R HN 0.266 nan 8.270 nan 0.000 0.431 120 D N -0.214 120.206 120.400 0.033 0.000 2.317 120 D HA -0.075 4.566 4.640 0.001 0.000 0.211 120 D C 1.731 178.068 176.300 0.062 0.000 0.966 120 D CA 1.100 55.121 54.000 0.036 0.000 0.876 120 D CB 0.151 40.962 40.800 0.018 0.000 0.927 120 D HN 0.284 nan 8.370 nan 0.000 0.519 121 S N 0.201 115.955 115.700 0.090 0.000 2.447 121 S HA -0.085 4.386 4.470 0.001 0.000 0.233 121 S C 1.648 176.404 174.600 0.260 0.000 1.006 121 S CA 1.618 59.918 58.200 0.166 0.000 0.957 121 S CB -0.479 62.851 63.200 0.217 0.000 0.773 121 S HN 0.327 nan 8.310 nan 0.000 0.507 122 K N -0.466 120.024 120.400 0.150 0.000 3.274 122 K HA -0.194 4.126 4.320 0.001 0.000 0.300 122 K C 1.365 177.945 176.600 -0.033 0.000 1.230 122 K CA 1.760 58.099 56.287 0.087 0.000 0.884 122 K CB -2.864 29.705 32.500 0.115 0.000 1.242 122 K HN 1.301 nan 8.250 nan 0.000 0.467 123 A N -0.842 121.990 122.820 0.021 0.000 1.873 123 A HA 0.414 4.735 4.320 0.001 0.000 0.215 123 A C 1.366 178.804 177.584 -0.244 0.000 1.186 123 A CA 1.566 53.468 52.037 -0.225 0.000 0.616 123 A CB 0.190 19.246 19.000 0.093 0.000 0.823 123 A HN 1.505 nan 8.150 nan 0.000 0.442 124 L N 1.251 122.400 121.223 -0.124 0.000 2.272 124 L HA 0.354 4.695 4.340 0.001 0.000 0.284 124 L C -0.827 175.986 176.870 -0.095 0.000 1.045 124 L CA -0.725 54.038 54.840 -0.128 0.000 0.842 124 L CB 0.688 42.690 42.059 -0.094 0.000 1.224 124 L HN 0.191 nan 8.230 nan 0.000 0.430 125 D N 4.384 124.717 120.400 -0.111 0.000 2.374 125 D HA 0.070 4.710 4.640 0.001 0.000 0.240 125 D C 1.140 177.411 176.300 -0.048 0.000 1.229 125 D CA 0.046 54.003 54.000 -0.072 0.000 0.895 125 D CB 0.674 41.426 40.800 -0.080 0.000 1.046 125 D HN 0.601 nan 8.370 nan 0.000 0.498 126 L N 2.745 123.950 121.223 -0.029 0.000 2.265 126 L HA -0.145 4.196 4.340 0.001 0.000 0.215 126 L C 2.382 179.250 176.870 -0.003 0.000 1.117 126 L CA 1.303 56.134 54.840 -0.015 0.000 0.782 126 L CB -0.592 41.462 42.059 -0.008 0.000 0.914 126 L HN 0.482 nan 8.230 nan 0.000 0.441 127 T N -3.498 111.052 114.554 -0.007 0.000 3.007 127 T HA -0.150 4.201 4.350 0.001 0.000 0.270 127 T C 1.655 176.356 174.700 0.002 0.000 1.107 127 T CA 0.720 62.819 62.100 -0.002 0.000 1.118 127 T CB -0.164 68.701 68.868 -0.004 0.000 0.889 127 T HN 0.328 nan 8.240 nan 0.000 0.506 128 K N 0.735 121.134 120.400 -0.003 0.000 2.366 128 K HA 0.243 4.564 4.320 0.001 0.000 0.198 128 K C 1.464 178.093 176.600 0.049 0.000 1.044 128 K CA 0.480 56.770 56.287 0.004 0.000 0.973 128 K CB -0.117 32.367 32.500 -0.027 0.000 0.767 128 K HN 0.401 nan 8.250 nan 0.000 0.475 129 L N 1.345 122.610 121.223 0.070 0.000 2.629 129 L HA 0.113 4.453 4.340 0.001 0.000 0.230 129 L C 0.041 177.010 176.870 0.165 0.000 1.151 129 L CA -0.302 54.648 54.840 0.184 0.000 0.924 129 L CB 0.245 42.393 42.059 0.148 0.000 1.137 129 L HN -0.141 nan 8.230 nan 0.000 0.457 130 V N 0.682 120.634 119.914 0.064 0.000 2.583 130 V HA 0.093 4.214 4.120 0.001 0.000 0.287 130 V C 1.196 177.274 176.094 -0.026 0.000 1.051 130 V CA 0.190 62.484 62.300 -0.010 0.000 1.010 130 V CB 2.141 33.954 31.823 -0.017 0.000 0.988 130 V HN 0.180 nan 8.190 nan 0.000 0.478 131 I N 2.280 122.775 120.570 -0.125 0.000 2.685 131 I HA 0.176 4.347 4.170 0.001 0.000 0.251 131 I C 0.785 176.847 176.117 -0.093 0.000 1.102 131 I CA 0.564 61.780 61.300 -0.140 0.000 1.442 131 I CB 0.428 38.241 38.000 -0.311 0.000 1.194 131 I HN 0.673 nan 8.210 nan 0.000 0.448 132 E N 1.531 121.668 120.200 -0.105 0.000 2.265 132 E HA 0.351 4.701 4.350 0.001 0.000 0.262 132 E C -2.634 173.927 176.600 -0.066 0.000 0.889 132 E CA -2.554 53.802 56.400 -0.073 0.000 0.789 132 E CB 1.598 31.251 29.700 -0.078 0.000 1.221 132 E HN -0.159 nan 8.360 nan 0.000 0.414 133 P HA 0.151 nan 4.420 nan 0.000 0.264 133 P C 0.586 177.863 177.300 -0.038 0.000 1.193 133 P CA 1.111 64.189 63.100 -0.037 0.000 0.763 133 P CB 0.857 32.542 31.700 -0.024 0.000 0.810 134 G N 1.548 110.324 108.800 -0.039 0.000 2.168 134 G HA2 -0.347 3.614 3.960 0.001 0.000 0.263 134 G HA3 -0.347 3.614 3.960 0.001 0.000 0.263 134 G C 0.827 175.700 174.900 -0.045 0.000 0.977 134 G CA 0.931 46.010 45.100 -0.035 0.000 0.659 134 G HN 0.843 nan 8.290 nan 0.000 0.533 135 K N -1.503 118.860 120.400 -0.061 0.000 2.550 135 K HA 0.757 5.078 4.320 0.001 0.000 0.205 135 K C 0.869 177.411 176.600 -0.097 0.000 1.429 135 K CA 1.921 58.167 56.287 -0.068 0.000 0.997 135 K CB 0.560 33.024 32.500 -0.059 0.000 1.328 135 K HN 2.124 nan 8.250 nan 0.000 0.546 136 S N -0.400 115.227 115.700 -0.122 0.000 2.562 136 S HA 0.650 5.120 4.470 0.001 0.000 0.274 136 S C -0.615 173.856 174.600 -0.214 0.000 1.160 136 S CA -0.005 58.090 58.200 -0.175 0.000 0.933 136 S CB 0.769 63.851 63.200 -0.196 0.000 1.100 136 S HN 1.390 nan 8.310 nan 0.000 0.468 137 V N -0.899 118.868 119.914 -0.245 0.000 3.181 137 V HA 0.832 4.952 4.120 0.001 0.000 0.308 137 V C -1.541 174.399 176.094 -0.255 0.000 1.214 137 V CA -1.459 60.707 62.300 -0.222 0.000 1.053 137 V CB 0.979 32.727 31.823 -0.125 0.000 1.069 137 V HN 0.986 nan 8.190 nan 0.000 0.441 138 W N 0.287 121.549 121.300 -0.065 0.000 2.351 138 W HA 0.659 5.320 4.660 0.001 0.000 0.311 138 W C 0.240 176.696 176.519 -0.105 0.000 1.168 138 W CA -0.151 57.160 57.345 -0.056 0.000 1.200 138 W CB 1.728 31.165 29.460 -0.039 0.000 1.221 138 W HN 0.618 nan 8.180 nan 0.000 0.519 139 T N 3.299 117.956 114.554 0.172 0.000 2.767 139 T HA 0.330 4.680 4.350 0.001 0.000 0.284 139 T C -0.429 174.237 174.700 -0.056 0.000 0.973 139 T CA -0.573 61.479 62.100 -0.080 0.000 0.996 139 T CB 0.709 69.433 68.868 -0.240 0.000 0.927 139 T HN 0.071 nan 8.240 nan 0.000 0.456 140 V N 4.462 124.290 119.914 -0.144 0.000 2.318 140 V HA 0.288 4.409 4.120 0.001 0.000 0.271 140 V C -0.653 175.363 176.094 -0.130 0.000 1.030 140 V CA -1.105 61.153 62.300 -0.070 0.000 0.844 140 V CB 0.179 31.968 31.823 -0.057 0.000 1.015 140 V HN 0.851 nan 8.190 nan 0.000 0.460 141 W N 5.603 126.926 121.300 0.038 0.000 2.387 141 W HA 0.550 5.211 4.660 0.002 0.000 0.310 141 W C -0.206 176.327 176.519 0.023 0.000 1.181 141 W CA -0.515 56.852 57.345 0.036 0.000 1.333 141 W CB 0.931 30.413 29.460 0.036 0.000 1.286 141 W HN 0.382 nan 8.180 nan 0.000 0.455 142 L N 5.603 126.953 121.223 0.212 0.000 2.276 142 L HA 0.419 4.759 4.340 0.001 0.000 0.286 142 L C -0.643 176.329 176.870 0.170 0.000 1.024 142 L CA -0.234 54.694 54.840 0.146 0.000 0.826 142 L CB 0.278 42.391 42.059 0.089 0.000 1.211 142 L HN 0.286 nan 8.230 nan 0.000 0.422 143 D N 4.850 125.336 120.400 0.144 0.000 2.303 143 D HA 0.370 5.010 4.640 0.001 0.000 0.236 143 D C -0.918 175.479 176.300 0.163 0.000 1.068 143 D CA -0.140 53.955 54.000 0.158 0.000 0.830 143 D CB 2.556 43.382 40.800 0.044 0.000 1.109 143 D HN 0.248 nan 8.370 nan 0.000 0.496 144 V N 3.752 123.828 119.914 0.270 0.000 2.350 144 V HA 0.180 4.301 4.120 0.001 0.000 0.285 144 V C -0.976 175.353 176.094 0.391 0.000 1.014 144 V CA -0.746 61.703 62.300 0.247 0.000 0.831 144 V CB 0.737 32.653 31.823 0.155 0.000 1.000 144 V HN 0.395 nan 8.190 nan 0.000 0.433 145 Y N 3.519 123.861 120.300 0.070 0.000 2.356 145 Y HA 0.468 5.018 4.550 0.001 0.000 0.334 145 Y C 0.257 176.209 175.900 0.086 0.000 0.958 145 Y CA -1.166 56.981 58.100 0.079 0.000 1.196 145 Y CB 1.892 40.400 38.460 0.079 0.000 1.137 145 Y HN 0.410 nan 8.280 nan 0.000 0.485 146 V N 6.435 126.442 119.914 0.154 0.000 2.439 146 V HA 0.022 4.143 4.120 0.001 0.000 0.271 146 V C 1.018 177.219 176.094 0.178 0.000 1.040 146 V CA 0.320 62.714 62.300 0.157 0.000 1.002 146 V CB 0.561 32.498 31.823 0.189 0.000 1.000 146 V HN 0.814 nan 8.190 nan 0.000 0.477 147 L N 2.364 123.680 121.223 0.155 0.000 2.515 147 L HA 0.389 4.730 4.340 0.001 0.000 0.223 147 L C 0.279 177.228 176.870 0.131 0.000 1.079 147 L CA 0.587 55.514 54.840 0.144 0.000 0.857 147 L CB 0.412 42.541 42.059 0.117 0.000 1.050 147 L HN 0.600 nan 8.230 nan 0.000 0.476 148 D N -1.118 119.358 120.400 0.127 0.000 2.763 148 D HA 0.138 4.779 4.640 0.001 0.000 0.235 148 D C -1.580 174.802 176.300 0.136 0.000 1.334 148 D CA -0.428 53.643 54.000 0.118 0.000 0.950 148 D CB 1.288 42.127 40.800 0.065 0.000 1.433 148 D HN -0.127 nan 8.370 nan 0.000 0.580 149 Y N 2.251 122.591 120.300 0.066 0.000 2.595 149 Y HA 0.474 5.024 4.550 0.001 0.000 0.347 149 Y C 1.155 177.073 175.900 0.031 0.000 1.025 149 Y CA 0.043 58.172 58.100 0.047 0.000 1.295 149 Y CB 0.972 39.404 38.460 -0.046 0.000 1.147 149 Y HN 0.516 nan 8.280 nan 0.000 0.515 150 G N 2.599 111.356 108.800 -0.072 0.000 3.519 150 G HA2 0.450 4.411 3.960 0.001 0.000 0.269 150 G HA3 0.450 4.411 3.960 0.001 0.000 0.269 150 G C 0.261 175.112 174.900 -0.082 0.000 1.028 150 G CA 0.106 45.198 45.100 -0.013 0.000 0.809 150 G HN 1.099 nan 8.290 nan 0.000 0.521 151 G N 0.321 108.965 108.800 -0.260 0.000 2.650 151 G HA2 0.178 4.139 3.960 0.001 0.000 0.686 151 G HA3 0.178 4.139 3.960 0.001 0.000 0.686 151 G C -0.002 174.769 174.900 -0.215 0.000 1.205 151 G CA 0.016 44.996 45.100 -0.201 0.000 0.781 151 G HN 1.121 nan 8.290 nan 0.000 0.648 152 N N -1.173 117.435 118.700 -0.153 0.000 2.714 152 N HA -0.186 4.554 4.740 0.001 0.000 0.252 152 N C 1.573 177.018 175.510 -0.110 0.000 1.014 152 N CA 1.662 54.656 53.050 -0.095 0.000 0.735 152 N CB -0.893 37.559 38.487 -0.059 0.000 0.924 152 N HN 1.405 nan 8.380 nan 0.000 0.540 153 V N -0.185 119.597 119.914 -0.220 0.000 2.392 153 V HA -0.253 3.868 4.120 0.001 0.000 0.249 153 V C 2.333 178.399 176.094 -0.048 0.000 1.059 153 V CA 1.885 64.072 62.300 -0.188 0.000 1.051 153 V CB -0.462 31.172 31.823 -0.315 0.000 0.658 153 V HN 0.572 nan 8.190 nan 0.000 0.455 154 L N 0.636 121.849 121.223 -0.017 0.000 1.989 154 L HA -0.209 4.132 4.340 0.001 0.000 0.211 154 L C 2.060 178.955 176.870 0.040 0.000 1.071 154 L CA 2.325 57.176 54.840 0.019 0.000 0.749 154 L CB -0.993 41.078 42.059 0.020 0.000 0.890 154 L HN 0.323 nan 8.230 nan 0.000 0.431 155 D N -0.097 120.343 120.400 0.067 0.000 2.144 155 D HA -0.119 4.522 4.640 0.001 0.000 0.199 155 D C 2.198 178.545 176.300 0.078 0.000 0.984 155 D CA 1.451 55.520 54.000 0.115 0.000 0.834 155 D CB -0.302 40.648 40.800 0.248 0.000 0.955 155 D HN 0.532 nan 8.370 nan 0.000 0.465 156 A N 0.148 123.001 122.820 0.054 0.000 1.930 156 A HA -0.155 4.165 4.320 0.001 0.000 0.217 156 A C 2.437 180.033 177.584 0.021 0.000 1.175 156 A CA 1.038 53.089 52.037 0.023 0.000 0.627 156 A CB -0.882 18.119 19.000 0.002 0.000 0.815 156 A HN 0.341 nan 8.150 nan 0.000 0.443 157 C N -1.036 118.282 119.300 0.030 0.000 2.429 157 C HA -0.081 4.380 4.460 0.001 0.000 0.277 157 C C 3.035 178.053 174.990 0.046 0.000 1.262 157 C CA 1.595 60.639 59.018 0.043 0.000 1.733 157 C CB -1.446 26.322 27.740 0.047 0.000 2.010 157 C HN 0.642 nan 8.230 nan 0.000 0.483 158 T N 1.361 115.942 114.554 0.045 0.000 2.777 158 T HA -0.091 4.260 4.350 0.001 0.000 0.266 158 T C 1.710 176.438 174.700 0.046 0.000 1.040 158 T CA 1.181 63.311 62.100 0.049 0.000 1.141 158 T CB -0.248 68.652 68.868 0.054 0.000 0.868 158 T HN 0.461 nan 8.240 nan 0.000 0.444 159 L N 0.657 121.895 121.223 0.026 0.000 2.027 159 L HA -0.046 4.295 4.340 0.001 0.000 0.206 159 L C 3.043 179.920 176.870 0.013 0.000 1.074 159 L CA 1.235 56.077 54.840 0.004 0.000 0.745 159 L CB -0.629 41.408 42.059 -0.037 0.000 0.898 159 L HN 0.230 nan 8.230 nan 0.000 0.433 160 A N -0.833 121.996 122.820 0.015 0.000 1.933 160 A HA -0.183 4.137 4.320 0.001 0.000 0.218 160 A C 2.500 180.114 177.584 0.050 0.000 1.175 160 A CA 2.014 54.066 52.037 0.024 0.000 0.628 160 A CB -0.570 18.447 19.000 0.029 0.000 0.814 160 A HN 0.364 nan 8.150 nan 0.000 0.444 161 S N -0.453 115.282 115.700 0.058 0.000 2.348 161 S HA -0.140 4.330 4.470 0.001 0.000 0.221 161 S C 1.937 176.585 174.600 0.080 0.000 1.033 161 S CA 1.515 59.756 58.200 0.067 0.000 1.010 161 S CB -0.527 62.712 63.200 0.065 0.000 0.891 161 S HN 0.341 nan 8.310 nan 0.000 0.442 162 V N 1.998 121.971 119.914 0.097 0.000 2.343 162 V HA -0.219 3.902 4.120 0.001 0.000 0.247 162 V C 2.610 178.833 176.094 0.215 0.000 1.051 162 V CA 1.780 64.177 62.300 0.162 0.000 1.036 162 V CB -1.190 30.731 31.823 0.164 0.000 0.654 162 V HN 0.542 nan 8.190 nan 0.000 0.451 163 A N -0.122 122.774 122.820 0.127 0.000 1.902 163 A HA -0.096 4.224 4.320 0.001 0.000 0.217 163 A C 2.439 180.094 177.584 0.118 0.000 1.181 163 A CA 2.030 54.132 52.037 0.109 0.000 0.623 163 A CB -0.813 18.208 19.000 0.036 0.000 0.818 163 A HN 0.570 nan 8.150 nan 0.000 0.443 164 A N -0.170 122.701 122.820 0.086 0.000 1.908 164 A HA -0.084 4.237 4.320 0.001 0.000 0.218 164 A C 2.191 179.807 177.584 0.052 0.000 1.181 164 A CA 1.604 53.680 52.037 0.066 0.000 0.627 164 A CB -0.643 18.392 19.000 0.058 0.000 0.818 164 A HN 0.481 nan 8.150 nan 0.000 0.445 165 L N -2.533 118.721 121.223 0.051 0.000 2.017 165 L HA -0.198 4.143 4.340 0.001 0.000 0.208 165 L C 2.576 179.412 176.870 -0.056 0.000 1.073 165 L CA 1.561 56.389 54.840 -0.020 0.000 0.745 165 L CB -0.716 41.315 42.059 -0.046 0.000 0.894 165 L HN 0.446 nan 8.230 nan 0.000 0.432 166 Y N -0.132 120.153 120.300 -0.026 0.000 2.256 166 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 166 Y C 2.484 178.362 175.900 -0.037 0.000 1.155 166 Y CA 1.673 59.755 58.100 -0.030 0.000 1.203 166 Y CB -0.302 38.152 38.460 -0.010 0.000 0.980 166 Y HN 0.286 nan 8.280 nan 0.000 0.530 167 N N -0.330 118.442 118.700 0.121 0.000 2.461 167 N HA -0.061 4.680 4.740 0.001 0.000 0.188 167 N C -0.365 175.136 175.510 -0.014 0.000 1.134 167 N CA 0.197 53.279 53.050 0.053 0.000 0.878 167 N CB 0.132 38.653 38.487 0.056 0.000 0.972 167 N HN 0.102 nan 8.380 nan 0.000 0.456 168 T N 1.770 116.294 114.554 -0.051 0.000 2.779 168 T HA 0.123 4.474 4.350 0.001 0.000 0.296 168 T C -0.053 174.535 174.700 -0.187 0.000 0.938 168 T CA 0.095 62.129 62.100 -0.109 0.000 1.119 168 T CB 0.995 69.790 68.868 -0.122 0.000 0.891 168 T HN 0.041 nan 8.240 nan 0.000 0.526 169 K N 2.354 122.612 120.400 -0.237 0.000 2.249 169 K HA 0.426 4.746 4.320 0.001 0.000 0.280 169 K C -0.461 175.793 176.600 -0.576 0.000 1.033 169 K CA -0.429 55.614 56.287 -0.408 0.000 0.946 169 K CB 0.863 33.057 32.500 -0.510 0.000 1.005 169 K HN 0.306 nan 8.250 nan 0.000 0.469 170 V N 4.459 124.039 119.914 -0.557 0.000 2.435 170 V HA 0.279 4.400 4.120 0.001 0.000 0.290 170 V C -0.719 175.083 176.094 -0.488 0.000 1.030 170 V CA -0.828 61.132 62.300 -0.568 0.000 0.881 170 V CB 0.410 31.973 31.823 -0.432 0.000 0.983 170 V HN 0.562 nan 8.190 nan 0.000 0.445 171 Y N 1.903 122.133 120.300 -0.117 0.000 2.403 171 Y HA 0.585 5.135 4.550 0.001 0.000 0.323 171 Y C 0.870 176.859 175.900 0.148 0.000 1.226 171 Y CA -0.657 57.463 58.100 0.032 0.000 1.235 171 Y CB 0.814 39.309 38.460 0.059 0.000 1.248 171 Y HN 0.631 nan 8.280 nan 0.000 0.489 172 K N 1.085 121.654 120.400 0.281 0.000 2.448 172 K HA 0.435 4.756 4.320 0.001 0.000 0.278 172 K C -0.730 176.004 176.600 0.223 0.000 1.009 172 K CA -0.334 56.076 56.287 0.206 0.000 0.995 172 K CB -0.269 32.313 32.500 0.136 0.000 0.917 172 K HN 0.529 nan 8.250 nan 0.000 0.481 173 V N 3.690 123.713 119.914 0.182 0.000 2.394 173 V HA 0.289 4.410 4.120 0.001 0.000 0.282 173 V C 0.010 176.135 176.094 0.052 0.000 1.031 173 V CA -0.665 61.697 62.300 0.103 0.000 0.881 173 V CB 1.091 32.934 31.823 0.033 0.000 0.982 173 V HN 0.949 nan 8.190 nan 0.000 0.451 174 E N 3.084 123.304 120.200 0.033 0.000 2.179 174 E HA 0.675 5.026 4.350 0.001 0.000 0.275 174 E C 0.039 176.637 176.600 -0.002 0.000 0.945 174 E CA -0.185 56.226 56.400 0.018 0.000 0.792 174 E CB 1.755 31.469 29.700 0.022 0.000 1.125 174 E HN 0.808 nan 8.360 nan 0.000 0.397 181 S N -0.013 115.665 115.700 -0.036 0.000 2.549 181 S HA 0.824 5.295 4.470 0.001 0.000 0.280 181 S C -0.659 173.951 174.600 0.017 0.000 1.109 181 S CA -0.379 57.812 58.200 -0.015 0.000 0.905 181 S CB 1.829 65.025 63.200 -0.007 0.000 1.081 181 S HN 1.338 nan 8.310 nan 0.000 0.477 182 V N 3.431 123.374 119.914 0.048 0.000 2.406 182 V HA 0.366 4.486 4.120 0.001 0.000 0.272 182 V C 0.036 176.171 176.094 0.069 0.000 1.043 182 V CA -0.912 61.464 62.300 0.127 0.000 0.915 182 V CB 0.999 32.955 31.823 0.221 0.000 0.988 182 V HN 0.836 nan 8.190 nan 0.000 0.466 183 N N 4.647 123.402 118.700 0.092 0.000 2.462 183 N HA 0.227 4.968 4.740 0.001 0.000 0.242 183 N C 0.686 176.212 175.510 0.028 0.000 1.010 183 N CA -0.213 52.864 53.050 0.046 0.000 0.939 183 N CB 1.019 39.544 38.487 0.064 0.000 1.127 183 N HN 0.549 nan 8.380 nan 0.000 0.509 184 K N 2.011 122.320 120.400 -0.152 0.000 2.487 184 K HA 0.113 4.433 4.320 0.001 0.000 0.192 184 K C 0.341 176.888 176.600 -0.087 0.000 1.027 184 K CA 0.133 56.146 56.287 -0.456 0.000 1.054 184 K CB 0.354 32.435 32.500 -0.698 0.000 0.824 184 K HN 0.475 nan 8.250 nan 0.000 0.510 185 N N 1.362 120.070 118.700 0.014 0.000 2.515 185 N HA -0.075 4.666 4.740 0.001 0.000 0.185 185 N C 0.165 175.745 175.510 0.116 0.000 1.109 185 N CA 0.644 53.730 53.050 0.060 0.000 0.903 185 N CB 0.375 38.881 38.487 0.030 0.000 0.969 185 N HN 0.322 nan 8.380 nan 0.000 0.450 186 E N 0.496 120.807 120.200 0.185 0.000 2.279 186 E HA 0.434 4.785 4.350 0.001 0.000 0.252 186 E C -0.910 175.812 176.600 0.204 0.000 0.894 186 E CA -0.624 55.871 56.400 0.159 0.000 0.785 186 E CB 0.982 30.750 29.700 0.115 0.000 1.237 186 E HN -0.042 nan 8.360 nan 0.000 0.418 187 V N 3.152 123.119 119.914 0.088 0.000 2.389 187 V HA 0.137 4.258 4.120 0.001 0.000 0.264 187 V C 1.244 177.299 176.094 -0.064 0.000 1.049 187 V CA -0.040 62.201 62.300 -0.098 0.000 0.932 187 V CB 1.123 32.839 31.823 -0.178 0.000 1.011 187 V HN 0.723 nan 8.190 nan 0.000 0.475 188 V N 4.628 124.504 119.914 -0.063 0.000 3.650 188 V HA 0.561 4.681 4.120 0.001 0.000 0.271 188 V C 0.936 177.000 176.094 -0.051 0.000 1.281 188 V CA 1.421 63.708 62.300 -0.021 0.000 1.120 188 V CB 0.130 31.973 31.823 0.033 0.000 0.856 188 V HN 0.997 nan 8.190 nan 0.000 0.443 189 G N -0.564 108.171 108.800 -0.109 0.000 2.342 189 G HA2 0.404 4.365 3.960 0.001 0.000 0.297 189 G HA3 0.404 4.365 3.960 0.001 0.000 0.297 189 G C -1.880 172.917 174.900 -0.171 0.000 1.313 189 G CA -0.651 44.381 45.100 -0.113 0.000 0.830 189 G HN -0.070 nan 8.290 nan 0.000 0.506 190 K N -0.451 119.858 120.400 -0.151 0.000 2.385 190 K HA 0.550 4.871 4.320 0.001 0.000 0.248 190 K C -0.860 175.625 176.600 -0.191 0.000 0.955 190 K CA -1.033 55.152 56.287 -0.171 0.000 0.816 190 K CB 2.612 35.046 32.500 -0.110 0.000 1.250 190 K HN 0.408 nan 8.250 nan 0.000 0.434 191 L N 4.707 125.796 121.223 -0.224 0.000 2.559 191 L HA 0.039 4.379 4.340 0.001 0.000 0.274 191 L C -1.983 174.741 176.870 -0.244 0.000 1.205 191 L CA -0.521 54.175 54.840 -0.240 0.000 0.907 191 L CB -0.021 41.894 42.059 -0.239 0.000 1.153 191 L HN 0.317 nan 8.230 nan 0.000 0.490 192 P HA 0.212 nan 4.420 nan 0.000 0.279 192 P C -1.170 175.972 177.300 -0.262 0.000 1.318 192 P CA -0.212 62.769 63.100 -0.199 0.000 0.819 192 P CB 0.555 32.177 31.700 -0.130 0.000 0.927 193 L N 3.886 124.886 121.223 -0.372 0.000 2.329 193 L HA 0.395 4.736 4.340 0.001 0.000 0.279 193 L C 1.649 178.317 176.870 -0.337 0.000 1.014 193 L CA -0.532 54.043 54.840 -0.442 0.000 0.814 193 L CB 1.189 42.748 42.059 -0.833 0.000 1.257 193 L HN 0.127 nan 8.230 nan 0.000 0.424 194 N N 1.475 119.906 118.700 -0.448 0.000 2.270 194 N HA -0.049 4.691 4.740 0.001 0.000 0.181 194 N C -0.846 174.427 175.510 -0.394 0.000 1.016 194 N CA 1.012 53.725 53.050 -0.563 0.000 0.870 194 N CB 0.124 37.999 38.487 -1.020 0.000 0.979 194 N HN 0.574 nan 8.380 nan 0.000 0.431 195 Y N -3.573 116.804 120.300 0.128 0.000 2.765 195 Y HA 0.421 4.971 4.550 0.001 0.000 0.350 195 Y C -3.040 173.028 175.900 0.280 0.000 1.196 195 Y CA -2.464 55.757 58.100 0.202 0.000 1.119 195 Y CB -0.066 38.459 38.460 0.109 0.000 1.368 195 Y HN -0.225 nan 8.280 nan 0.000 0.463 196 P HA 0.408 nan 4.420 nan 0.000 0.274 196 P C -0.794 176.683 177.300 0.294 0.000 1.237 196 P CA -0.196 63.115 63.100 0.351 0.000 0.793 196 P CB 2.027 33.797 31.700 0.116 0.000 0.977 197 V N 1.053 121.100 119.914 0.222 0.000 2.864 197 V HA 0.564 4.685 4.120 0.001 0.000 0.314 197 V C 0.348 176.509 176.094 0.112 0.000 1.073 197 V CA -0.797 61.598 62.300 0.158 0.000 0.956 197 V CB 2.090 34.004 31.823 0.152 0.000 1.023 197 V HN 0.548 nan 8.190 nan 0.000 0.435 198 V N -0.263 119.717 119.914 0.109 0.000 2.841 198 V HA 0.774 4.895 4.120 0.001 0.000 0.310 198 V C -0.439 175.732 176.094 0.129 0.000 1.090 198 V CA -0.376 61.981 62.300 0.095 0.000 0.930 198 V CB 1.945 33.805 31.823 0.063 0.000 1.014 198 V HN 0.797 nan 8.190 nan 0.000 0.425 199 T N 6.000 120.622 114.554 0.114 0.000 2.829 199 T HA 0.710 5.061 4.350 0.001 0.000 0.282 199 T C -0.425 174.409 174.700 0.224 0.000 0.990 199 T CA -0.242 61.940 62.100 0.136 0.000 1.028 199 T CB 1.069 69.988 68.868 0.085 0.000 0.951 199 T HN 0.618 nan 8.240 nan 0.000 0.460 200 I N 2.762 123.512 120.570 0.300 0.000 2.410 200 I HA 0.338 4.509 4.170 0.001 0.000 0.286 200 I C 0.107 176.411 176.117 0.312 0.000 1.009 200 I CA -0.624 60.910 61.300 0.389 0.000 1.111 200 I CB 1.424 39.694 38.000 0.450 0.000 1.262 200 I HN 0.520 nan 8.210 nan 0.000 0.443 201 S N 5.310 121.136 115.700 0.211 0.000 2.442 201 S HA 0.613 5.084 4.470 0.001 0.000 0.297 201 S C -0.057 174.588 174.600 0.076 0.000 1.131 201 S CA -0.537 57.731 58.200 0.114 0.000 1.092 201 S CB 1.907 65.137 63.200 0.051 0.000 0.998 201 S HN 0.322 nan 8.310 nan 0.000 0.478 202 V N 3.034 123.020 119.914 0.119 0.000 2.378 202 V HA 0.631 4.752 4.120 0.001 0.000 0.288 202 V C 0.220 176.355 176.094 0.068 0.000 1.016 202 V CA -0.828 61.532 62.300 0.098 0.000 0.840 202 V CB 1.134 33.068 31.823 0.183 0.000 0.994 202 V HN 0.961 nan 8.190 nan 0.000 0.431 203 A N 4.256 127.095 122.820 0.033 0.000 2.331 203 A HA 0.685 5.006 4.320 0.001 0.000 0.283 203 A C -0.022 177.601 177.584 0.065 0.000 1.142 203 A CA -0.526 51.537 52.037 0.043 0.000 0.812 203 A CB 0.651 19.672 19.000 0.036 0.000 1.074 203 A HN 0.792 nan 8.150 nan 0.000 0.497 204 K N 2.205 122.649 120.400 0.074 0.000 2.285 204 K HA 0.469 4.790 4.320 0.001 0.000 0.286 204 K C -1.352 175.317 176.600 0.115 0.000 1.072 204 K CA 0.131 56.472 56.287 0.090 0.000 0.913 204 K CB 0.482 33.024 32.500 0.071 0.000 1.067 204 K HN 0.324 nan 8.250 nan 0.000 0.479 205 V N 5.451 125.470 119.914 0.175 0.000 2.447 205 V HA 0.227 4.348 4.120 0.001 0.000 0.292 205 V C 0.103 176.371 176.094 0.291 0.000 1.021 205 V CA -0.563 61.874 62.300 0.229 0.000 0.850 205 V CB 0.574 32.602 31.823 0.341 0.000 1.005 205 V HN 1.131 nan 8.190 nan 0.000 0.426 206 D N 4.292 124.810 120.400 0.197 0.000 3.393 206 D HA -0.321 4.320 4.640 0.001 0.000 0.178 206 D C 1.604 178.001 176.300 0.162 0.000 1.201 206 D CA 2.348 56.464 54.000 0.193 0.000 1.086 206 D CB -0.165 40.799 40.800 0.274 0.000 0.568 206 D HN 0.663 nan 8.370 nan 0.000 0.637 207 K N -1.247 119.223 120.400 0.117 0.000 2.525 207 K HA 0.144 4.465 4.320 0.001 0.000 0.192 207 K C 0.522 177.003 176.600 -0.198 0.000 1.029 207 K CA 1.589 57.800 56.287 -0.127 0.000 1.029 207 K CB -0.524 31.784 32.500 -0.321 0.000 0.814 207 K HN 0.375 nan 8.250 nan 0.000 0.503 208 Y N -0.797 119.563 120.300 0.100 0.000 2.457 208 Y HA 0.590 5.141 4.550 0.001 0.000 0.333 208 Y C 0.270 176.179 175.900 0.016 0.000 1.119 208 Y CA -1.517 56.618 58.100 0.059 0.000 1.143 208 Y CB 1.714 40.234 38.460 0.100 0.000 1.230 208 Y HN -0.074 nan 8.280 nan 0.000 0.469 209 L N 2.707 124.002 121.223 0.119 0.000 2.313 209 L HA 0.614 4.954 4.340 0.001 0.000 0.283 209 L C -1.076 175.777 176.870 -0.028 0.000 1.013 209 L CA -0.917 53.952 54.840 0.049 0.000 0.816 209 L CB 1.554 43.633 42.059 0.034 0.000 1.236 209 L HN 0.328 nan 8.230 nan 0.000 0.419 210 V N 4.346 124.231 119.914 -0.048 0.000 2.444 210 V HA 0.348 4.469 4.120 0.001 0.000 0.294 210 V C -0.016 176.017 176.094 -0.102 0.000 1.022 210 V CA -0.535 61.684 62.300 -0.135 0.000 0.850 210 V CB 2.614 34.335 31.823 -0.170 0.000 0.992 210 V HN 0.408 nan 8.190 nan 0.000 0.426 211 V N 4.980 124.810 119.914 -0.140 0.000 2.583 211 V HA 0.287 4.408 4.120 0.001 0.000 0.287 211 V C 0.427 176.325 176.094 -0.327 0.000 1.051 211 V CA 0.092 62.280 62.300 -0.186 0.000 1.010 211 V CB 1.188 32.911 31.823 -0.165 0.000 0.988 211 V HN 1.136 nan 8.190 nan 0.000 0.478 212 D N 3.852 124.000 120.400 -0.420 0.000 2.956 212 D HA -0.116 4.525 4.640 0.001 0.000 0.240 212 D C -2.324 173.838 176.300 -0.230 0.000 1.141 212 D CA -0.063 53.648 54.000 -0.482 0.000 0.820 212 D CB -0.076 40.134 40.800 -0.983 0.000 0.988 212 D HN 0.399 nan 8.370 nan 0.000 0.417 213 P HA 0.108 nan 4.420 nan 0.000 0.267 213 P C 0.100 177.372 177.300 -0.046 0.000 1.205 213 P CA -0.074 62.990 63.100 -0.059 0.000 0.765 213 P CB 0.659 32.349 31.700 -0.017 0.000 0.828 214 D N 2.781 123.169 120.400 -0.019 0.000 2.414 214 D HA -0.029 4.612 4.640 0.001 0.000 0.259 214 D C 1.278 177.588 176.300 0.017 0.000 1.269 214 D CA -0.511 53.486 54.000 -0.006 0.000 1.028 214 D CB -0.054 40.752 40.800 0.009 0.000 1.093 214 D HN 0.085 nan 8.370 nan 0.000 0.545 215 L N -0.044 121.199 121.223 0.033 0.000 2.046 215 L HA -0.131 4.210 4.340 0.001 0.000 0.208 215 L C 1.465 178.373 176.870 0.063 0.000 1.077 215 L CA 1.939 56.819 54.840 0.067 0.000 0.747 215 L CB -0.860 41.262 42.059 0.106 0.000 0.896 215 L HN 0.348 nan 8.230 nan 0.000 0.432 216 D N -0.433 120.000 120.400 0.055 0.000 2.097 216 D HA -0.186 4.454 4.640 0.001 0.000 0.195 216 D C 2.123 178.452 176.300 0.048 0.000 0.989 216 D CA 1.390 55.419 54.000 0.047 0.000 0.827 216 D CB 0.002 40.823 40.800 0.036 0.000 0.966 216 D HN 0.470 nan 8.370 nan 0.000 0.456 217 E N 0.557 120.793 120.200 0.060 0.000 2.110 217 E HA -0.149 4.202 4.350 0.001 0.000 0.193 217 E C 1.974 178.614 176.600 0.067 0.000 0.988 217 E CA 0.732 57.181 56.400 0.081 0.000 0.804 217 E CB 0.002 29.761 29.700 0.099 0.000 0.745 217 E HN 0.379 nan 8.360 nan 0.000 0.458 218 E N 0.135 120.367 120.200 0.054 0.000 2.153 218 E HA -0.121 4.230 4.350 0.001 0.000 0.194 218 E C 1.940 178.570 176.600 0.050 0.000 0.988 218 E CA 0.925 57.357 56.400 0.053 0.000 0.811 218 E CB 0.088 29.825 29.700 0.062 0.000 0.746 218 E HN 0.093 nan 8.360 nan 0.000 0.466 219 S N 0.667 116.395 115.700 0.047 0.000 2.461 219 S HA -0.040 4.431 4.470 0.001 0.000 0.228 219 S C 2.014 176.635 174.600 0.035 0.000 1.005 219 S CA 0.659 58.882 58.200 0.038 0.000 0.942 219 S CB -0.047 63.176 63.200 0.040 0.000 0.776 219 S HN 0.402 nan 8.310 nan 0.000 0.514 220 I N -0.862 119.732 120.570 0.039 0.000 4.070 220 I HA 0.334 4.505 4.170 0.001 0.000 0.328 220 I C 0.637 176.784 176.117 0.050 0.000 1.298 220 I CA -0.451 60.871 61.300 0.036 0.000 1.173 220 I CB -0.206 37.808 38.000 0.022 0.000 1.051 220 I HN 0.162 nan 8.210 nan 0.000 0.409 221 M N 1.071 120.707 119.600 0.061 0.000 2.245 221 M HA 0.209 4.690 4.480 0.001 0.000 0.330 221 M C 0.062 176.395 176.300 0.054 0.000 1.098 221 M CA 0.424 55.766 55.300 0.070 0.000 1.172 221 M CB 0.562 33.202 32.600 0.067 0.000 1.467 221 M HN -0.082 nan 8.290 nan 0.000 0.454 222 D N 1.817 122.251 120.400 0.057 0.000 2.103 222 D HA 0.235 4.875 4.640 0.001 0.000 0.199 222 D C 0.498 176.820 176.300 0.036 0.000 0.978 222 D CA 1.552 55.578 54.000 0.044 0.000 0.829 222 D CB 0.055 40.883 40.800 0.046 0.000 0.981 222 D HN 0.746 nan 8.370 nan 0.000 0.464 223 A N -0.536 122.308 122.820 0.039 0.000 2.586 223 A HA 0.563 4.884 4.320 0.001 0.000 0.290 223 A C -1.353 176.249 177.584 0.030 0.000 1.086 223 A CA -0.823 51.230 52.037 0.028 0.000 0.665 223 A CB 1.484 20.496 19.000 0.019 0.000 1.279 223 A HN 0.060 nan 8.150 nan 0.000 0.423 224 K N -0.080 120.329 120.400 0.016 0.000 2.400 224 K HA 0.892 5.212 4.320 0.001 0.000 0.246 224 K C -1.279 175.307 176.600 -0.023 0.000 0.995 224 K CA -0.632 55.662 56.287 0.013 0.000 0.840 224 K CB 2.257 34.765 32.500 0.013 0.000 1.293 224 K HN 0.935 nan 8.250 nan 0.000 0.445 225 I N 1.197 121.745 120.570 -0.037 0.000 2.571 225 I HA 0.304 4.475 4.170 0.001 0.000 0.289 225 I C -1.590 174.380 176.117 -0.245 0.000 1.115 225 I CA -0.443 60.746 61.300 -0.184 0.000 1.045 225 I CB 2.334 40.205 38.000 -0.216 0.000 1.238 225 I HN 0.817 nan 8.210 nan 0.000 0.424 226 S N 6.856 122.357 115.700 -0.333 0.000 2.475 226 S HA 0.664 5.135 4.470 0.001 0.000 0.298 226 S C -0.990 173.354 174.600 -0.426 0.000 1.119 226 S CA -0.333 57.748 58.200 -0.199 0.000 1.085 226 S CB 1.033 64.184 63.200 -0.081 0.000 1.028 226 S HN 0.390 nan 8.310 nan 0.000 0.489 227 F N 1.003 120.945 119.950 -0.014 0.000 2.507 227 F HA 0.474 5.001 4.527 0.001 0.000 0.325 227 F C 0.577 176.213 175.800 -0.274 0.000 1.116 227 F CA -0.670 57.228 58.000 -0.170 0.000 0.930 227 F CB 1.781 40.693 39.000 -0.146 0.000 1.146 227 F HN 0.347 nan 8.300 nan 0.000 0.447 228 S N 2.313 117.873 115.700 -0.234 0.000 2.489 228 S HA 0.650 5.121 4.470 0.001 0.000 0.291 228 S C -1.325 173.014 174.600 -0.435 0.000 1.151 228 S CA -0.577 57.508 58.200 -0.191 0.000 1.082 228 S CB 0.629 63.782 63.200 -0.078 0.000 1.019 228 S HN 0.424 nan 8.310 nan 0.000 0.492 229 Y N 0.563 120.901 120.300 0.062 0.000 2.499 229 Y HA 0.501 5.051 4.550 0.001 0.000 0.347 229 Y C 0.912 176.802 175.900 -0.016 0.000 0.987 229 Y CA -0.996 57.115 58.100 0.018 0.000 1.044 229 Y CB 1.577 40.040 38.460 0.005 0.000 1.245 229 Y HN 0.627 nan 8.280 nan 0.000 0.461 230 T N -1.767 112.830 114.554 0.071 0.000 2.944 230 T HA 0.308 4.659 4.350 0.001 0.000 0.284 230 T C -2.266 172.381 174.700 -0.089 0.000 1.010 230 T CA -2.386 59.654 62.100 -0.099 0.000 1.025 230 T CB 1.679 70.304 68.868 -0.406 0.000 1.079 230 T HN 0.268 nan 8.240 nan 0.000 0.516 231 P HA -0.114 nan 4.420 nan 0.000 0.218 231 P C 1.038 178.286 177.300 -0.087 0.000 1.146 231 P CA 1.096 64.145 63.100 -0.085 0.000 0.813 231 P CB -0.109 31.555 31.700 -0.060 0.000 0.778 232 D N -1.315 119.011 120.400 -0.124 0.000 2.363 232 D HA -0.070 4.571 4.640 0.001 0.000 0.226 232 D C 0.680 176.957 176.300 -0.039 0.000 1.020 232 D CA 0.152 54.105 54.000 -0.077 0.000 0.892 232 D CB -0.575 40.175 40.800 -0.083 0.000 0.900 232 D HN -0.078 nan 8.370 nan 0.000 0.531 233 L N -0.960 120.257 121.223 -0.009 0.000 4.351 233 L HA -0.204 4.137 4.340 0.001 0.000 0.410 233 L C 0.061 177.021 176.870 0.150 0.000 1.150 233 L CA 0.216 55.096 54.840 0.067 0.000 0.961 233 L CB -2.381 39.651 42.059 -0.046 0.000 2.130 233 L HN 0.199 nan 8.230 nan 0.000 0.787 234 K N 0.162 120.612 120.400 0.083 0.000 2.401 234 K HA 0.352 4.672 4.320 0.001 0.000 0.278 234 K C 0.625 177.278 176.600 0.088 0.000 1.018 234 K CA -0.433 55.896 56.287 0.069 0.000 0.981 234 K CB 0.627 33.131 32.500 0.007 0.000 0.933 234 K HN 0.177 nan 8.250 nan 0.000 0.477 235 I N 2.755 123.348 120.570 0.039 0.000 2.441 235 I HA -0.004 4.167 4.170 0.001 0.000 0.287 235 I C 0.862 176.935 176.117 -0.073 0.000 1.049 235 I CA -0.075 61.161 61.300 -0.106 0.000 1.381 235 I CB 1.150 39.124 38.000 -0.044 0.000 1.409 235 I HN 0.334 nan 8.210 nan 0.000 0.523 236 V N 4.837 124.680 119.914 -0.118 0.000 3.329 236 V HA 0.479 4.600 4.120 0.001 0.000 0.317 236 V C 0.201 176.264 176.094 -0.052 0.000 1.495 236 V CA 0.268 62.535 62.300 -0.054 0.000 1.105 236 V CB 0.710 32.515 31.823 -0.029 0.000 0.985 236 V HN 0.999 nan 8.190 nan 0.000 0.475 237 G N 0.722 109.474 108.800 -0.079 0.000 2.308 237 G HA2 0.416 4.377 3.960 0.001 0.000 0.288 237 G HA3 0.416 4.377 3.960 0.001 0.000 0.288 237 G C -1.566 173.266 174.900 -0.114 0.000 1.722 237 G CA -0.555 44.499 45.100 -0.076 0.000 0.924 237 G HN 0.072 nan 8.290 nan 0.000 0.732 238 I N 0.461 120.954 120.570 -0.129 0.000 2.656 238 I HA 0.586 4.756 4.170 0.001 0.000 0.292 238 I C -0.699 175.292 176.117 -0.210 0.000 1.144 238 I CA -0.851 60.302 61.300 -0.244 0.000 1.038 238 I CB 2.732 40.590 38.000 -0.238 0.000 1.244 238 I HN 0.494 nan 8.210 nan 0.000 0.420 239 Q N 5.345 124.988 119.800 -0.262 0.000 2.295 239 Q HA 0.265 4.606 4.340 0.001 0.000 0.259 239 Q C -1.160 174.722 176.000 -0.197 0.000 0.966 239 Q CA -0.659 55.039 55.803 -0.176 0.000 0.763 239 Q CB 1.671 30.341 28.738 -0.112 0.000 1.283 239 Q HN 0.426 nan 8.270 nan 0.000 0.445 240 K N 2.285 122.589 120.400 -0.160 0.000 2.339 240 K HA 0.409 4.730 4.320 0.001 0.000 0.286 240 K C -1.015 175.545 176.600 -0.066 0.000 1.050 240 K CA 0.220 56.439 56.287 -0.113 0.000 0.956 240 K CB 0.952 33.403 32.500 -0.082 0.000 0.990 240 K HN 0.639 nan 8.250 nan 0.000 0.475 241 S N 1.404 117.076 115.700 -0.047 0.000 2.548 241 S HA 0.810 5.281 4.470 0.001 0.000 0.286 241 S C -1.112 173.484 174.600 -0.007 0.000 1.098 241 S CA 0.248 58.434 58.200 -0.023 0.000 0.930 241 S CB 1.548 64.737 63.200 -0.018 0.000 1.070 241 S HN 1.021 nan 8.310 nan 0.000 0.480 242 G N 2.301 111.101 108.800 0.001 0.000 2.587 242 G HA2 -0.073 3.888 3.960 0.001 0.000 0.686 242 G HA3 -0.073 3.888 3.960 0.001 0.000 0.686 242 G C -0.111 174.794 174.900 0.007 0.000 1.236 242 G CA -0.535 44.570 45.100 0.009 0.000 0.820 242 G HN 0.637 nan 8.290 nan 0.000 0.645 243 K N -0.036 120.370 120.400 0.011 0.000 2.288 243 K HA 0.086 4.407 4.320 0.001 0.000 0.201 243 K C 1.662 178.268 176.600 0.010 0.000 1.048 243 K CA 0.947 57.240 56.287 0.009 0.000 0.956 243 K CB 0.089 32.595 32.500 0.010 0.000 0.746 243 K HN 0.775 nan 8.250 nan 0.000 0.461 244 G N 0.931 109.739 108.800 0.014 0.000 2.451 244 G HA2 0.256 4.217 3.960 0.001 0.000 0.303 244 G HA3 0.256 4.217 3.960 0.001 0.000 0.303 244 G C -0.252 174.656 174.900 0.014 0.000 1.166 244 G CA -0.604 44.505 45.100 0.016 0.000 0.884 244 G HN 0.152 nan 8.290 nan 0.000 0.514 245 S N -0.215 115.494 115.700 0.015 0.000 2.707 245 S HA 0.772 5.242 4.470 0.001 0.000 0.276 245 S C -0.103 174.509 174.600 0.020 0.000 1.179 245 S CA -0.663 57.546 58.200 0.014 0.000 0.992 245 S CB 1.458 64.666 63.200 0.013 0.000 1.030 245 S HN 0.494 nan 8.310 nan 0.000 0.554 246 M N 1.868 121.481 119.600 0.021 0.000 2.386 246 M HA 0.348 4.828 4.480 0.001 0.000 0.293 246 M C -0.171 176.146 176.300 0.027 0.000 1.120 246 M CA -0.548 54.770 55.300 0.029 0.000 0.909 246 M CB 2.691 35.313 32.600 0.037 0.000 1.661 246 M HN 1.003 nan 8.290 nan 0.000 0.452 247 S N 2.136 117.851 115.700 0.026 0.000 2.589 247 S HA 0.254 4.725 4.470 0.001 0.000 0.265 247 S C 1.011 175.629 174.600 0.030 0.000 1.342 247 S CA -0.566 57.648 58.200 0.023 0.000 1.005 247 S CB 0.482 63.692 63.200 0.017 0.000 0.909 247 S HN 0.762 nan 8.310 nan 0.000 0.555 248 L N 0.584 121.823 121.223 0.027 0.000 2.079 248 L HA -0.186 4.154 4.340 0.001 0.000 0.210 248 L C 2.806 179.697 176.870 0.035 0.000 1.081 248 L CA 1.468 56.327 54.840 0.032 0.000 0.752 248 L CB -0.732 41.341 42.059 0.023 0.000 0.896 248 L HN 0.682 nan 8.230 nan 0.000 0.433 249 Q N -0.383 119.432 119.800 0.025 0.000 2.172 249 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 249 Q C 1.862 177.878 176.000 0.027 0.000 0.964 249 Q CA 1.083 56.898 55.803 0.020 0.000 0.855 249 Q CB -0.138 28.605 28.738 0.008 0.000 0.918 249 Q HN 0.418 nan 8.270 nan 0.000 0.444 250 D N 0.156 120.577 120.400 0.035 0.000 2.117 250 D HA -0.128 4.513 4.640 0.001 0.000 0.197 250 D C 1.800 178.151 176.300 0.085 0.000 0.987 250 D CA 1.041 55.070 54.000 0.049 0.000 0.829 250 D CB -0.036 40.794 40.800 0.050 0.000 0.961 250 D HN 0.275 nan 8.370 nan 0.000 0.460 251 I N 0.995 121.628 120.570 0.105 0.000 2.202 251 I HA -0.235 3.936 4.170 0.001 0.000 0.242 251 I C 2.231 178.440 176.117 0.152 0.000 1.091 251 I CA 0.940 62.352 61.300 0.186 0.000 1.368 251 I CB -0.163 37.935 38.000 0.163 0.000 1.058 251 I HN -0.133 nan 8.210 nan 0.000 0.410 252 D N 0.733 121.180 120.400 0.078 0.000 2.126 252 D HA -0.304 4.337 4.640 0.001 0.000 0.190 252 D C 2.152 178.444 176.300 -0.013 0.000 1.001 252 D CA 1.768 55.784 54.000 0.027 0.000 0.841 252 D CB -0.115 40.696 40.800 0.018 0.000 0.949 252 D HN 0.324 nan 8.370 nan 0.000 0.446 253 Q N -0.826 118.974 119.800 0.000 0.000 2.123 253 Q HA -0.051 4.290 4.340 0.001 0.000 0.199 253 Q C 2.064 178.044 176.000 -0.032 0.000 0.966 253 Q CA 1.184 56.975 55.803 -0.020 0.000 0.845 253 Q CB -0.144 28.590 28.738 -0.007 0.000 0.907 253 Q HN 0.328 nan 8.270 nan 0.000 0.439 254 A N 1.062 123.891 122.820 0.016 0.000 1.902 254 A HA -0.216 4.105 4.320 0.001 0.000 0.217 254 A C 1.988 179.439 177.584 -0.221 0.000 1.181 254 A CA 1.596 53.662 52.037 0.048 0.000 0.623 254 A CB -0.629 18.536 19.000 0.275 0.000 0.818 254 A HN 0.413 nan 8.150 nan 0.000 0.443 255 E N 0.575 120.465 120.200 -0.517 0.000 2.077 255 E HA -0.189 4.161 4.350 0.001 0.000 0.193 255 E C 1.699 178.053 176.600 -0.411 0.000 0.989 255 E CA 1.225 57.028 56.400 -0.995 0.000 0.800 255 E CB -0.382 28.888 29.700 -0.718 0.000 0.746 255 E HN 0.582 nan 8.360 nan 0.000 0.452 256 N N -0.050 118.512 118.700 -0.230 0.000 2.069 256 N HA -0.115 4.626 4.740 0.001 0.000 0.191 256 N C 1.850 177.273 175.510 -0.145 0.000 1.031 256 N CA 1.904 54.863 53.050 -0.151 0.000 0.852 256 N CB -0.517 37.912 38.487 -0.096 0.000 1.018 256 N HN 0.182 nan 8.380 nan 0.000 0.423 257 T N 1.250 115.732 114.554 -0.121 0.000 2.812 257 T HA 0.019 4.370 4.350 0.001 0.000 0.264 257 T C 2.038 176.691 174.700 -0.078 0.000 1.042 257 T CA 1.115 63.167 62.100 -0.081 0.000 1.140 257 T CB -0.267 68.575 68.868 -0.042 0.000 0.870 257 T HN 0.312 nan 8.240 nan 0.000 0.445 258 A N 1.953 124.720 122.820 -0.090 0.000 1.851 258 A HA -0.181 4.140 4.320 0.001 0.000 0.216 258 A C 2.280 179.768 177.584 -0.160 0.000 1.195 258 A CA 2.118 54.162 52.037 0.012 0.000 0.622 258 A CB -0.679 18.376 19.000 0.091 0.000 0.831 258 A HN 0.423 nan 8.150 nan 0.000 0.444 259 R N -0.676 119.581 120.500 -0.405 0.000 2.096 259 R HA -0.113 4.228 4.340 0.001 0.000 0.235 259 R C 2.487 178.512 176.300 -0.458 0.000 1.127 259 R CA 1.652 57.243 56.100 -0.848 0.000 0.968 259 R CB -0.364 29.571 30.300 -0.609 0.000 0.861 259 R HN 0.506 nan 8.270 nan 0.000 0.440 260 S N -0.853 114.694 115.700 -0.255 0.000 2.370 260 S HA -0.131 4.340 4.470 0.001 0.000 0.226 260 S C 1.636 176.165 174.600 -0.118 0.000 1.033 260 S CA 1.940 60.045 58.200 -0.158 0.000 1.011 260 S CB -0.245 62.892 63.200 -0.105 0.000 0.852 260 S HN 0.530 nan 8.310 nan 0.000 0.457 261 T N 1.915 116.422 114.554 -0.079 0.000 2.821 261 T HA 0.087 4.438 4.350 0.001 0.000 0.267 261 T C 2.064 176.746 174.700 -0.029 0.000 1.046 261 T CA 1.082 63.185 62.100 0.005 0.000 1.139 261 T CB -0.630 68.312 68.868 0.125 0.000 0.871 261 T HN 0.500 nan 8.240 nan 0.000 0.454 262 A N 1.425 124.176 122.820 -0.115 0.000 1.892 262 A HA -0.114 4.207 4.320 0.001 0.000 0.218 262 A C 2.572 180.086 177.584 -0.116 0.000 1.188 262 A CA 1.709 53.671 52.037 -0.125 0.000 0.631 262 A CB -1.222 17.572 19.000 -0.342 0.000 0.822 262 A HN 0.357 nan 8.150 nan 0.000 0.447 263 V N 0.193 120.018 119.914 -0.147 0.000 2.282 263 V HA -0.357 3.764 4.120 0.001 0.000 0.249 263 V C 2.459 178.509 176.094 -0.074 0.000 1.057 263 V CA 2.608 64.845 62.300 -0.105 0.000 1.032 263 V CB -0.811 30.949 31.823 -0.104 0.000 0.645 263 V HN 0.597 nan 8.190 nan 0.000 0.447 264 K N -0.501 119.860 120.400 -0.064 0.000 2.103 264 K HA -0.098 4.222 4.320 0.001 0.000 0.204 264 K C 2.090 178.652 176.600 -0.064 0.000 1.052 264 K CA 1.133 57.390 56.287 -0.050 0.000 0.945 264 K CB -0.341 32.144 32.500 -0.027 0.000 0.722 264 K HN 0.269 nan 8.250 nan 0.000 0.443 265 L N 1.447 122.616 121.223 -0.090 0.000 2.056 265 L HA -0.091 4.250 4.340 0.001 0.000 0.207 265 L C 1.855 178.664 176.870 -0.102 0.000 1.078 265 L CA 1.429 56.176 54.840 -0.155 0.000 0.749 265 L CB -0.304 41.590 42.059 -0.275 0.000 0.901 265 L HN 0.101 nan 8.230 nan 0.000 0.433 266 L N -0.265 120.917 121.223 -0.069 0.000 2.046 266 L HA -0.189 4.152 4.340 0.001 0.000 0.208 266 L C 2.959 179.800 176.870 -0.048 0.000 1.077 266 L CA 1.723 56.537 54.840 -0.044 0.000 0.747 266 L CB -1.137 40.904 42.059 -0.028 0.000 0.896 266 L HN 0.441 nan 8.230 nan 0.000 0.432 267 E N 0.156 120.324 120.200 -0.053 0.000 2.058 267 E HA -0.320 4.031 4.350 0.001 0.000 0.194 267 E C 2.033 178.594 176.600 -0.065 0.000 0.997 267 E CA 1.715 58.081 56.400 -0.056 0.000 0.801 267 E CB -0.709 28.959 29.700 -0.053 0.000 0.746 267 E HN 0.647 nan 8.360 nan 0.000 0.450 268 E N -0.797 119.368 120.200 -0.058 0.000 2.150 268 E HA -0.093 4.258 4.350 0.001 0.000 0.193 268 E C 2.171 178.781 176.600 0.016 0.000 0.985 268 E CA 0.907 57.275 56.400 -0.055 0.000 0.814 268 E CB -0.073 29.620 29.700 -0.012 0.000 0.752 268 E HN 0.395 nan 8.360 nan 0.000 0.466 269 L N 1.686 122.922 121.223 0.021 0.000 2.017 269 L HA -0.193 4.147 4.340 0.001 0.000 0.208 269 L C 1.927 178.779 176.870 -0.030 0.000 1.073 269 L CA 1.896 56.757 54.840 0.034 0.000 0.745 269 L CB -0.315 41.728 42.059 -0.026 0.000 0.894 269 L HN -0.060 nan 8.230 nan 0.000 0.432 270 K N -0.491 119.861 120.400 -0.081 0.000 2.063 270 K HA -0.220 4.101 4.320 0.001 0.000 0.208 270 K C 2.137 178.668 176.600 -0.114 0.000 1.048 270 K CA 1.811 58.025 56.287 -0.121 0.000 0.928 270 K CB -0.185 32.260 32.500 -0.092 0.000 0.713 270 K HN 0.316 nan 8.250 nan 0.000 0.442 271 K N -0.082 120.244 120.400 -0.123 0.000 2.063 271 K HA -0.175 4.146 4.320 0.001 0.000 0.208 271 K C 1.954 178.444 176.600 -0.184 0.000 1.048 271 K CA 1.629 57.813 56.287 -0.171 0.000 0.928 271 K CB -0.179 32.178 32.500 -0.238 0.000 0.713 271 K HN 0.317 nan 8.250 nan 0.000 0.442 272 H N -0.142 118.883 119.070 -0.076 0.000 2.428 272 H HA 0.016 4.573 4.556 0.001 0.000 0.296 272 H C 1.770 177.051 175.328 -0.078 0.000 1.062 272 H CA 0.968 56.977 56.048 -0.066 0.000 1.350 272 H CB 0.190 29.914 29.762 -0.063 0.000 1.403 272 H HN 0.039 nan 8.280 nan 0.000 0.533 273 L N -1.362 119.851 121.223 -0.017 0.000 2.270 273 L HA 0.122 4.463 4.340 0.001 0.000 0.210 273 L C 1.416 178.236 176.870 -0.083 0.000 1.104 273 L CA 0.635 55.412 54.840 -0.105 0.000 0.804 273 L CB 0.119 41.974 42.059 -0.340 0.000 0.937 273 L HN 0.517 nan 8.230 nan 0.000 0.450 274 G N 1.378 110.131 108.800 -0.078 0.000 2.165 274 G HA2 -0.231 3.730 3.960 0.001 0.000 0.226 274 G HA3 -0.231 3.730 3.960 0.001 0.000 0.226 274 G C 0.049 174.916 174.900 -0.055 0.000 1.035 274 G CA 0.396 45.464 45.100 -0.053 0.000 0.744 274 G HN 0.432 nan 8.290 nan 0.000 0.501 275 I N 0.000 120.516 120.570 -0.090 0.000 2.984 275 I HA 0.000 4.171 4.170 0.001 0.000 0.288 275 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 275 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494