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 2o0l_1_B DATA FIRST_RESID 15 DATA SEQUENCE AIREGWFRET CSLWPGQALS LQVEQLLHHR RSRYQDILVF RSKTYGNVLV DATA SEQUENCE LDGVIQCTER DEFSYQEMIA NLPLCSHPNP RKVLIIGGGD GGVLREVVKH DATA SEQUENCE PSVESVVQCE IDEDVIQVSK KFLPGMAIGY SSSKLTLHVG DGFEFMKQNQ DATA SEQUENCE DAFDVIITDS SDPMGPAESL FKESYYQLMK TALKEDGVLC CQGECQWLHL DATA SEQUENCE DLIKEMRQFC QSLFPVVAYA YCTIPTYPSG QIGFMLCSKN PSTNFQEPVQ DATA SEQUENCE PLTQQQVAQM QLKYYNSDVH RAAFVLPEFA RKALN 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.655 177.584 0.118 0.000 1.274 15 A CA 0.000 52.101 52.037 0.106 0.000 0.836 15 A CB 0.000 19.084 19.000 0.141 0.000 0.831 16 I N 1.939 122.550 120.570 0.068 0.000 2.312 16 I HA 0.447 4.617 4.170 0.000 0.000 0.290 16 I C -0.351 175.775 176.117 0.015 0.000 1.008 16 I CA -0.246 61.067 61.300 0.022 0.000 1.226 16 I CB 1.274 39.229 38.000 -0.075 0.000 1.371 16 I HN 0.272 nan 8.210 nan 0.000 0.468 17 R N 5.284 125.802 120.500 0.030 0.000 2.439 17 R HA 0.361 4.701 4.340 0.000 0.000 0.310 17 R C -0.490 175.860 176.300 0.083 0.000 0.955 17 R CA -0.713 55.408 56.100 0.035 0.000 0.853 17 R CB 1.320 31.625 30.300 0.009 0.000 1.171 17 R HN 0.542 nan 8.270 nan 0.000 0.449 18 E N 1.532 121.774 120.200 0.071 0.000 2.297 18 E HA -0.263 4.087 4.350 0.000 0.000 0.228 18 E C 0.570 177.286 176.600 0.192 0.000 1.213 18 E CA 0.676 57.141 56.400 0.108 0.000 0.712 18 E CB -1.185 28.573 29.700 0.098 0.000 1.202 18 E HN 1.154 nan 8.360 nan 0.000 0.376 19 G N -1.803 107.049 108.800 0.086 0.000 2.162 19 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 19 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 19 G C -0.305 174.517 174.900 -0.129 0.000 0.976 19 G CA 0.440 45.523 45.100 -0.029 0.000 0.655 19 G HN 0.282 nan 8.290 nan 0.000 0.533 20 W N -0.856 120.399 121.300 -0.076 0.000 2.844 20 W HA 0.718 5.378 4.660 0.001 0.000 0.340 20 W C -0.311 176.151 176.519 -0.096 0.000 1.093 20 W CA -1.543 55.756 57.345 -0.078 0.000 1.212 20 W CB 1.057 30.486 29.460 -0.052 0.000 1.422 20 W HN 0.167 nan 8.180 nan 0.000 0.515 21 F N 3.907 123.840 119.950 -0.029 0.000 2.427 21 F HA 0.609 5.137 4.527 0.001 0.000 0.346 21 F C -0.152 175.694 175.800 0.075 0.000 1.120 21 F CA -1.187 56.755 58.000 -0.097 0.000 1.033 21 F CB 0.773 39.548 39.000 -0.376 0.000 1.126 21 F HN 0.303 nan 8.300 nan 0.000 0.462 22 R N 5.648 125.694 120.500 -0.755 0.000 2.343 22 R HA 0.245 4.585 4.340 0.000 0.000 0.320 22 R C -0.897 174.907 176.300 -0.828 0.000 0.956 22 R CA -0.551 55.216 56.100 -0.555 0.000 0.836 22 R CB 1.080 31.216 30.300 -0.272 0.000 1.151 22 R HN 0.832 nan 8.270 nan 0.000 0.450 23 E N 3.788 123.721 120.200 -0.446 0.000 2.105 23 E HA 0.116 4.466 4.350 0.000 0.000 0.285 23 E C -1.067 175.594 176.600 0.101 0.000 1.055 23 E CA -0.227 56.114 56.400 -0.099 0.000 0.843 23 E CB 0.852 30.713 29.700 0.268 0.000 1.067 23 E HN 0.671 nan 8.360 nan 0.000 0.398 24 T N 0.727 115.282 114.554 0.002 0.000 2.887 24 T HA 0.595 4.945 4.350 0.000 0.000 0.288 24 T C -0.567 173.966 174.700 -0.278 0.000 1.021 24 T CA -0.866 61.192 62.100 -0.070 0.000 1.000 24 T CB 1.616 70.414 68.868 -0.117 0.000 1.034 24 T HN 0.466 nan 8.240 nan 0.000 0.467 25 C N 1.983 120.880 119.300 -0.671 0.000 3.181 25 C HA 0.562 5.022 4.460 0.000 0.000 0.362 25 C C 1.637 176.146 174.990 -0.802 0.000 1.125 25 C CA 0.088 58.552 59.018 -0.923 0.000 1.265 25 C CB 0.901 27.611 27.740 -1.717 0.000 1.632 25 C HN 1.194 nan 8.230 nan 0.000 0.525 26 S N 3.268 118.682 115.700 -0.476 0.000 2.469 26 S HA -0.085 4.385 4.470 0.000 0.000 0.238 26 S C 1.329 175.790 174.600 -0.232 0.000 0.998 26 S CA 1.135 59.163 58.200 -0.287 0.000 0.957 26 S CB -0.337 62.748 63.200 -0.192 0.000 0.764 26 S HN 0.809 nan 8.310 nan 0.000 0.514 27 L N -0.311 120.709 121.223 -0.339 0.000 2.478 27 L HA 0.157 4.498 4.340 0.000 0.000 0.223 27 L C 0.518 177.568 176.870 0.299 0.000 1.140 27 L CA 0.320 55.147 54.840 -0.023 0.000 0.842 27 L CB -0.302 41.727 42.059 -0.050 0.000 0.953 27 L HN 0.730 nan 8.230 nan 0.000 0.452 28 W N -0.332 121.013 121.300 0.075 0.000 2.036 28 W HA 0.449 5.109 4.660 0.000 0.000 0.294 28 W C -2.825 173.692 176.519 -0.004 0.000 0.948 28 W CA -2.432 54.932 57.345 0.032 0.000 1.774 28 W CB -0.821 28.659 29.460 0.033 0.000 1.950 28 W HN -0.274 nan 8.180 nan 0.000 0.384 29 P HA 0.250 nan 4.420 nan 0.000 0.275 29 P C 1.117 178.425 177.300 0.014 0.000 1.227 29 P CA 1.118 64.201 63.100 -0.029 0.000 0.781 29 P CB 1.494 33.171 31.700 -0.038 0.000 0.906 30 G N 1.231 110.027 108.800 -0.006 0.000 2.184 30 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 30 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 30 G C -0.016 174.896 174.900 0.020 0.000 0.975 30 G CA 0.553 45.651 45.100 -0.002 0.000 0.642 30 G HN 0.900 nan 8.290 nan 0.000 0.536 31 Q N -1.026 118.818 119.800 0.073 0.000 2.433 31 Q HA 0.848 5.189 4.340 0.000 0.000 0.279 31 Q C -0.714 175.379 176.000 0.155 0.000 1.105 31 Q CA -0.632 55.226 55.803 0.093 0.000 0.815 31 Q CB 2.503 31.300 28.738 0.099 0.000 1.403 31 Q HN 1.527 nan 8.270 nan 0.000 0.435 32 A N 1.824 124.697 122.820 0.089 0.000 2.513 32 A HA 0.499 4.820 4.320 0.000 0.000 0.296 32 A C -1.873 175.729 177.584 0.030 0.000 1.052 32 A CA -0.680 51.413 52.037 0.094 0.000 0.714 32 A CB 1.723 20.737 19.000 0.022 0.000 1.279 32 A HN 0.676 nan 8.150 nan 0.000 0.397 33 L N 1.949 123.197 121.223 0.041 0.000 2.331 33 L HA 0.658 4.998 4.340 0.000 0.000 0.278 33 L C 0.021 176.917 176.870 0.043 0.000 1.106 33 L CA 0.678 55.532 54.840 0.023 0.000 0.824 33 L CB 1.251 43.314 42.059 0.008 0.000 1.142 33 L HN 0.593 nan 8.230 nan 0.000 0.443 34 S N 5.749 121.491 115.700 0.071 0.000 2.472 34 S HA 0.704 5.174 4.470 0.000 0.000 0.303 34 S C -0.651 174.210 174.600 0.434 0.000 1.099 34 S CA -0.598 57.719 58.200 0.196 0.000 1.077 34 S CB 1.272 64.526 63.200 0.091 0.000 1.031 34 S HN 0.518 nan 8.310 nan 0.000 0.487 35 L N 2.403 123.918 121.223 0.486 0.000 2.362 35 L HA 0.483 4.823 4.340 0.000 0.000 0.275 35 L C 0.105 177.041 176.870 0.110 0.000 0.998 35 L CA -0.623 54.432 54.840 0.359 0.000 0.820 35 L CB 1.794 44.060 42.059 0.345 0.000 1.270 35 L HN 0.593 nan 8.230 nan 0.000 0.415 36 Q N 1.720 121.234 119.800 -0.478 0.000 2.314 36 Q HA 0.319 4.660 4.340 0.000 0.000 0.258 36 Q C -1.128 174.639 176.000 -0.388 0.000 0.954 36 Q CA -0.407 54.778 55.803 -1.030 0.000 0.890 36 Q CB 1.484 29.333 28.738 -1.482 0.000 1.210 36 Q HN 0.427 nan 8.270 nan 0.000 0.410 37 V N 4.737 124.411 119.914 -0.401 0.000 2.370 37 V HA 0.057 4.178 4.120 0.000 0.000 0.279 37 V C 0.865 176.872 176.094 -0.145 0.000 1.029 37 V CA -0.317 61.839 62.300 -0.240 0.000 0.870 37 V CB 1.295 32.869 31.823 -0.415 0.000 0.984 37 V HN 0.904 nan 8.190 nan 0.000 0.451 38 E N 3.513 123.693 120.200 -0.032 0.000 2.086 38 E HA 0.021 4.371 4.350 0.000 0.000 0.190 38 E C 0.497 177.090 176.600 -0.012 0.000 0.975 38 E CA 0.780 57.162 56.400 -0.030 0.000 0.813 38 E CB 0.591 30.287 29.700 -0.006 0.000 0.768 38 E HN 0.758 nan 8.360 nan 0.000 0.457 39 Q N 0.386 120.200 119.800 0.024 0.000 2.268 39 Q HA 0.263 4.603 4.340 0.000 0.000 0.266 39 Q C -1.595 174.429 176.000 0.040 0.000 1.006 39 Q CA -0.621 55.195 55.803 0.021 0.000 0.824 39 Q CB 1.547 30.302 28.738 0.028 0.000 1.306 39 Q HN 0.082 nan 8.270 nan 0.000 0.424 40 L N 4.764 125.989 121.223 0.004 0.000 2.462 40 L HA 0.103 4.443 4.340 0.000 0.000 0.272 40 L C -0.343 176.517 176.870 -0.016 0.000 1.166 40 L CA 0.984 55.824 54.840 0.001 0.000 0.880 40 L CB 0.431 42.477 42.059 -0.022 0.000 1.142 40 L HN 0.904 nan 8.230 nan 0.000 0.473 41 L N 4.384 125.554 121.223 -0.088 0.000 2.500 41 L HA 0.265 4.606 4.340 0.000 0.000 0.219 41 L C 0.202 176.973 176.870 -0.164 0.000 1.057 41 L CA -0.114 54.597 54.840 -0.215 0.000 0.854 41 L CB -0.010 41.677 42.059 -0.620 0.000 1.078 41 L HN 0.641 nan 8.230 nan 0.000 0.480 42 H N -0.551 118.367 119.070 -0.254 0.000 3.151 42 H HA 0.239 4.795 4.556 0.000 0.000 0.333 42 H C -1.813 173.538 175.328 0.039 0.000 1.093 42 H CA -0.454 55.537 56.048 -0.095 0.000 1.342 42 H CB 1.625 31.294 29.762 -0.156 0.000 1.983 42 H HN -0.024 nan 8.280 nan 0.000 0.503 43 H N 4.851 123.619 119.070 -0.502 0.000 3.059 43 H HA 0.433 4.989 4.556 0.000 0.000 0.302 43 H C -1.120 174.020 175.328 -0.313 0.000 1.264 43 H CA -0.164 55.718 56.048 -0.275 0.000 1.615 43 H CB 0.400 30.090 29.762 -0.119 0.000 1.795 43 H HN 0.655 nan 8.280 nan 0.000 0.556 44 R N 2.534 122.895 120.500 -0.231 0.000 2.698 44 R HA 0.486 4.826 4.340 0.000 0.000 0.275 44 R C -0.600 175.690 176.300 -0.017 0.000 1.001 44 R CA -1.031 54.968 56.100 -0.169 0.000 0.896 44 R CB 2.223 32.452 30.300 -0.119 0.000 1.218 44 R HN 0.378 nan 8.270 nan 0.000 0.462 45 R N 1.229 121.700 120.500 -0.048 0.000 2.265 45 R HA 0.174 4.514 4.340 0.000 0.000 0.314 45 R C 0.282 176.601 176.300 0.031 0.000 1.053 45 R CA -0.019 56.081 56.100 -0.001 0.000 0.931 45 R CB 1.400 31.677 30.300 -0.037 0.000 1.024 45 R HN 0.733 nan 8.270 nan 0.000 0.457 46 S N 2.176 117.918 115.700 0.070 0.000 2.646 46 S HA 0.130 4.600 4.470 0.000 0.000 0.273 46 S C 1.228 175.826 174.600 -0.004 0.000 1.168 46 S CA -0.684 57.562 58.200 0.076 0.000 1.013 46 S CB 1.103 64.398 63.200 0.159 0.000 1.098 46 S HN 0.770 nan 8.310 nan 0.000 0.544 47 R N -0.745 119.706 120.500 -0.081 0.000 2.193 47 R HA -0.088 4.252 4.340 0.000 0.000 0.229 47 R C 0.906 176.898 176.300 -0.514 0.000 1.110 47 R CA 1.582 57.469 56.100 -0.356 0.000 0.988 47 R CB -0.399 29.585 30.300 -0.527 0.000 0.871 47 R HN 0.800 nan 8.270 nan 0.000 0.458 48 Y N -0.687 119.629 120.300 0.027 0.000 2.581 48 Y HA 0.233 4.783 4.550 0.000 0.000 0.271 48 Y C 0.385 176.303 175.900 0.030 0.000 1.100 48 Y CA -0.106 58.011 58.100 0.028 0.000 1.281 48 Y CB 0.631 39.110 38.460 0.032 0.000 1.237 48 Y HN 0.115 nan 8.280 nan 0.000 0.514 49 Q N -0.727 119.175 119.800 0.170 0.000 2.633 49 Q HA 0.245 4.585 4.340 0.000 0.000 0.289 49 Q C -2.071 173.995 176.000 0.111 0.000 0.940 49 Q CA -0.969 54.912 55.803 0.129 0.000 0.785 49 Q CB 1.746 30.568 28.738 0.140 0.000 1.467 49 Q HN -0.019 nan 8.270 nan 0.000 0.401 50 D N 0.910 121.374 120.400 0.108 0.000 2.308 50 D HA 0.447 5.087 4.640 0.000 0.000 0.251 50 D C -0.956 175.446 176.300 0.169 0.000 1.127 50 D CA -0.121 53.955 54.000 0.127 0.000 0.876 50 D CB 0.659 41.544 40.800 0.140 0.000 1.176 50 D HN 0.446 nan 8.370 nan 0.000 0.446 51 I N 4.448 125.141 120.570 0.205 0.000 2.382 51 I HA 0.281 4.451 4.170 0.000 0.000 0.285 51 I C -0.916 175.380 176.117 0.299 0.000 1.007 51 I CA -1.059 60.377 61.300 0.227 0.000 1.142 51 I CB 1.439 39.586 38.000 0.245 0.000 1.289 51 I HN 0.252 nan 8.210 nan 0.000 0.453 52 L N 8.502 129.822 121.223 0.161 0.000 2.356 52 L HA 0.718 5.058 4.340 0.000 0.000 0.277 52 L C -1.135 175.710 176.870 -0.042 0.000 0.996 52 L CA -0.365 54.494 54.840 0.032 0.000 0.822 52 L CB 1.785 43.720 42.059 -0.207 0.000 1.256 52 L HN 0.303 nan 8.230 nan 0.000 0.413 53 V N 5.728 125.605 119.914 -0.062 0.000 2.604 53 V HA 0.645 4.766 4.120 0.000 0.000 0.305 53 V C -0.593 175.390 176.094 -0.184 0.000 1.043 53 V CA -0.453 61.705 62.300 -0.235 0.000 0.888 53 V CB 1.497 33.071 31.823 -0.415 0.000 0.995 53 V HN 0.704 nan 8.190 nan 0.000 0.429 54 F N 1.441 121.225 119.950 -0.276 0.000 2.613 54 F HA 0.692 5.219 4.527 0.000 0.000 0.310 54 F C -0.519 175.187 175.800 -0.156 0.000 1.085 54 F CA -1.319 56.546 58.000 -0.224 0.000 0.945 54 F CB 1.630 40.509 39.000 -0.201 0.000 1.298 54 F HN 0.426 nan 8.300 nan 0.000 0.455 55 R N 2.797 123.343 120.500 0.077 0.000 2.210 55 R HA 0.408 4.748 4.340 0.000 0.000 0.338 55 R C -0.401 176.026 176.300 0.211 0.000 1.062 55 R CA 0.020 56.155 56.100 0.058 0.000 0.902 55 R CB 0.613 30.941 30.300 0.046 0.000 1.050 55 R HN 1.017 nan 8.270 nan 0.000 0.461 56 S N 3.079 118.883 115.700 0.173 0.000 2.652 56 S HA 0.131 4.601 4.470 0.000 0.000 0.270 56 S C 0.989 175.651 174.600 0.103 0.000 1.243 56 S CA -0.780 57.573 58.200 0.256 0.000 0.999 56 S CB 1.865 65.235 63.200 0.283 0.000 0.973 56 S HN 0.741 nan 8.310 nan 0.000 0.544 57 K N 0.131 120.558 120.400 0.044 0.000 2.057 57 K HA -0.089 4.231 4.320 0.000 0.000 0.206 57 K C 1.395 178.003 176.600 0.014 0.000 1.050 57 K CA 1.867 58.147 56.287 -0.011 0.000 0.935 57 K CB -0.576 31.865 32.500 -0.098 0.000 0.715 57 K HN 0.918 nan 8.250 nan 0.000 0.439 58 T N -3.764 110.831 114.554 0.068 0.000 3.058 58 T HA 0.132 4.482 4.350 0.000 0.000 0.278 58 T C 0.679 175.303 174.700 -0.126 0.000 0.974 58 T CA -0.427 61.673 62.100 -0.000 0.000 0.893 58 T CB -0.014 68.860 68.868 0.011 0.000 1.138 58 T HN 0.067 nan 8.240 nan 0.000 0.529 59 Y N 2.027 122.330 120.300 0.004 0.000 2.612 59 Y HA 0.536 5.086 4.550 0.000 0.000 0.250 59 Y C 1.728 177.607 175.900 -0.034 0.000 1.175 59 Y CA -0.345 57.750 58.100 -0.009 0.000 1.205 59 Y CB 0.534 38.986 38.460 -0.013 0.000 1.201 59 Y HN 0.527 nan 8.280 nan 0.000 0.532 60 G N 1.030 109.858 108.800 0.047 0.000 2.575 60 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 60 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 60 G C -0.293 174.591 174.900 -0.027 0.000 1.264 60 G CA -0.383 44.725 45.100 0.014 0.000 0.935 60 G HN 0.265 nan 8.290 nan 0.000 0.568 61 N N -0.446 118.224 118.700 -0.050 0.000 2.525 61 N HA 0.485 5.225 4.740 0.000 0.000 0.271 61 N C -0.090 175.276 175.510 -0.240 0.000 1.194 61 N CA 0.016 52.982 53.050 -0.140 0.000 0.964 61 N CB 1.500 39.953 38.487 -0.057 0.000 1.126 61 N HN 0.653 nan 8.380 nan 0.000 0.452 62 V N 2.545 122.160 119.914 -0.498 0.000 2.483 62 V HA 0.300 4.421 4.120 0.000 0.000 0.297 62 V C -0.434 175.341 176.094 -0.533 0.000 1.027 62 V CA -0.864 61.071 62.300 -0.608 0.000 0.855 62 V CB 1.758 32.893 31.823 -1.146 0.000 0.995 62 V HN 0.425 nan 8.190 nan 0.000 0.424 63 L N 6.808 127.860 121.223 -0.284 0.000 2.275 63 L HA 0.736 5.076 4.340 0.000 0.000 0.288 63 L C -0.536 176.253 176.870 -0.135 0.000 1.046 63 L CA 0.217 54.951 54.840 -0.177 0.000 0.805 63 L CB 1.567 43.586 42.059 -0.066 0.000 1.193 63 L HN 0.459 nan 8.230 nan 0.000 0.426 64 V N 6.724 126.568 119.914 -0.116 0.000 2.483 64 V HA 0.447 4.567 4.120 0.000 0.000 0.297 64 V C -0.306 175.810 176.094 0.036 0.000 1.027 64 V CA -0.555 61.713 62.300 -0.054 0.000 0.855 64 V CB 1.588 33.290 31.823 -0.201 0.000 0.995 64 V HN 0.582 nan 8.190 nan 0.000 0.424 65 L N 3.942 125.213 121.223 0.081 0.000 2.319 65 L HA 0.556 4.896 4.340 0.000 0.000 0.281 65 L C -0.025 176.916 176.870 0.119 0.000 1.005 65 L CA -0.589 54.311 54.840 0.101 0.000 0.828 65 L CB 1.483 43.593 42.059 0.086 0.000 1.227 65 L HN 0.644 nan 8.230 nan 0.000 0.415 66 D N 3.516 123.990 120.400 0.125 0.000 2.701 66 D HA -0.202 4.438 4.640 0.000 0.000 0.235 66 D C 1.223 177.607 176.300 0.139 0.000 1.155 66 D CA 1.503 55.574 54.000 0.118 0.000 0.649 66 D CB -0.607 40.243 40.800 0.083 0.000 1.050 66 D HN 1.106 nan 8.370 nan 0.000 0.425 67 G N -2.123 106.794 108.800 0.195 0.000 2.189 67 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 67 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 67 G C 0.408 175.529 174.900 0.368 0.000 0.975 67 G CA 0.389 45.667 45.100 0.297 0.000 0.644 67 G HN 0.622 nan 8.290 nan 0.000 0.537 68 V N 2.119 122.203 119.914 0.284 0.000 2.370 68 V HA 0.458 4.578 4.120 0.000 0.000 0.279 68 V C 1.115 177.360 176.094 0.252 0.000 1.029 68 V CA -0.859 61.642 62.300 0.334 0.000 0.870 68 V CB 1.465 33.466 31.823 0.297 0.000 0.984 68 V HN 0.327 nan 8.190 nan 0.000 0.451 69 I N 5.183 125.921 120.570 0.281 0.000 2.742 69 I HA -0.051 4.119 4.170 0.000 0.000 0.287 69 I C 1.405 177.616 176.117 0.155 0.000 1.186 69 I CA 0.349 61.749 61.300 0.167 0.000 1.417 69 I CB 0.431 38.531 38.000 0.167 0.000 1.377 69 I HN 0.696 nan 8.210 nan 0.000 0.556 70 Q N 5.511 125.361 119.800 0.084 0.000 2.226 70 Q HA 0.104 4.444 4.340 0.000 0.000 0.199 70 Q C 0.353 176.405 176.000 0.086 0.000 0.945 70 Q CA 0.742 56.596 55.803 0.085 0.000 0.861 70 Q CB 0.413 29.174 28.738 0.038 0.000 0.953 70 Q HN 0.895 nan 8.270 nan 0.000 0.490 71 C N -1.462 117.829 119.300 -0.015 0.000 3.303 71 C HA 0.757 5.218 4.460 0.000 0.000 0.340 71 C C -0.357 174.562 174.990 -0.118 0.000 1.274 71 C CA -0.895 58.072 59.018 -0.086 0.000 1.234 71 C CB 1.227 28.942 27.740 -0.040 0.000 1.532 71 C HN 0.358 nan 8.230 nan 0.000 0.483 72 T N -2.125 112.362 114.554 -0.111 0.000 2.900 72 T HA 0.541 4.891 4.350 0.000 0.000 0.295 72 T C 0.381 175.084 174.700 0.005 0.000 1.044 72 T CA -0.332 61.733 62.100 -0.058 0.000 0.995 72 T CB 1.735 70.616 68.868 0.022 0.000 1.072 72 T HN 0.805 nan 8.240 nan 0.000 0.473 73 E N 0.686 120.899 120.200 0.021 0.000 2.153 73 E HA -0.163 4.188 4.350 0.000 0.000 0.194 73 E C 2.121 178.781 176.600 0.100 0.000 0.988 73 E CA 0.756 57.187 56.400 0.053 0.000 0.811 73 E CB 0.025 29.747 29.700 0.036 0.000 0.746 73 E HN 0.639 nan 8.360 nan 0.000 0.466 74 R N 1.187 121.749 120.500 0.103 0.000 2.075 74 R HA -0.150 4.190 4.340 0.000 0.000 0.232 74 R C 1.405 177.839 176.300 0.224 0.000 1.126 74 R CA 2.011 58.175 56.100 0.106 0.000 0.963 74 R CB 0.124 30.384 30.300 -0.067 0.000 0.858 74 R HN 0.179 nan 8.270 nan 0.000 0.435 75 D N -0.428 120.045 120.400 0.122 0.000 2.433 75 D HA -0.124 4.517 4.640 0.000 0.000 0.211 75 D C 1.406 177.516 176.300 -0.316 0.000 1.114 75 D CA 0.087 54.015 54.000 -0.119 0.000 0.837 75 D CB -0.216 40.527 40.800 -0.094 0.000 0.984 75 D HN 0.347 nan 8.370 nan 0.000 0.505 76 E N 2.182 122.330 120.200 -0.085 0.000 2.164 76 E HA -0.328 4.023 4.350 0.000 0.000 0.206 76 E C 1.761 178.340 176.600 -0.035 0.000 1.032 76 E CA 1.701 58.073 56.400 -0.046 0.000 0.832 76 E CB -1.066 28.668 29.700 0.057 0.000 0.742 76 E HN 0.503 nan 8.360 nan 0.000 0.460 77 F N 2.282 122.250 119.950 0.030 0.000 2.192 77 F HA -0.171 4.356 4.527 0.000 0.000 0.301 77 F C 2.590 178.400 175.800 0.017 0.000 1.079 77 F CA 1.663 59.689 58.000 0.043 0.000 1.303 77 F CB -1.157 37.882 39.000 0.065 0.000 1.024 77 F HN 0.116 nan 8.300 nan 0.000 0.494 78 S N -0.046 115.247 115.700 -0.678 0.000 2.345 78 S HA -0.262 4.208 4.470 0.000 0.000 0.220 78 S C 1.980 176.312 174.600 -0.447 0.000 1.031 78 S CA 0.978 58.733 58.200 -0.741 0.000 0.996 78 S CB -1.675 60.850 63.200 -1.125 0.000 0.882 78 S HN 0.605 nan 8.310 nan 0.000 0.445 79 Y N 2.206 122.307 120.300 -0.331 0.000 2.145 79 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 79 Y C 2.691 178.576 175.900 -0.025 0.000 1.145 79 Y CA 2.071 60.144 58.100 -0.044 0.000 1.148 79 Y CB -0.562 37.951 38.460 0.088 0.000 0.981 79 Y HN 0.189 nan 8.280 nan 0.000 0.507 80 Q N 0.722 120.563 119.800 0.068 0.000 2.020 80 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 80 Q C 2.173 178.105 176.000 -0.113 0.000 0.982 80 Q CA 2.334 58.137 55.803 -0.001 0.000 0.838 80 Q CB -0.300 28.493 28.738 0.091 0.000 0.899 80 Q HN 0.631 nan 8.270 nan 0.000 0.423 81 E N -0.978 119.197 120.200 -0.042 0.000 2.110 81 E HA -0.151 4.200 4.350 0.000 0.000 0.193 81 E C 1.814 178.308 176.600 -0.176 0.000 0.988 81 E CA 0.903 57.281 56.400 -0.037 0.000 0.804 81 E CB -0.014 29.779 29.700 0.154 0.000 0.745 81 E HN 0.294 nan 8.360 nan 0.000 0.458 82 M N 0.238 119.689 119.600 -0.249 0.000 2.123 82 M HA -0.060 4.420 4.480 0.000 0.000 0.263 82 M C 2.496 178.325 176.300 -0.786 0.000 1.069 82 M CA 1.020 56.075 55.300 -0.407 0.000 1.133 82 M CB -0.608 31.737 32.600 -0.425 0.000 1.356 82 M HN 0.162 nan 8.290 nan 0.000 0.415 83 I N 0.334 120.342 120.570 -0.935 0.000 2.361 83 I HA -0.253 3.918 4.170 0.000 0.000 0.251 83 I C 2.283 178.096 176.117 -0.506 0.000 1.133 83 I CA 1.175 61.944 61.300 -0.885 0.000 1.413 83 I CB -0.042 37.513 38.000 -0.742 0.000 1.073 83 I HN 0.191 nan 8.210 nan 0.000 0.424 84 A N 0.446 123.026 122.820 -0.400 0.000 1.855 84 A HA -0.145 4.175 4.320 0.000 0.000 0.213 84 A C 2.052 179.435 177.584 -0.336 0.000 1.195 84 A CA 1.529 53.384 52.037 -0.303 0.000 0.610 84 A CB -0.603 18.266 19.000 -0.218 0.000 0.837 84 A HN 0.455 nan 8.150 nan 0.000 0.444 85 N N -0.092 118.359 118.700 -0.414 0.000 2.376 85 N HA 0.040 4.780 4.740 0.000 0.000 0.177 85 N C 1.759 177.102 175.510 -0.278 0.000 1.024 85 N CA 0.659 53.397 53.050 -0.520 0.000 0.893 85 N CB -0.221 37.543 38.487 -1.205 0.000 0.980 85 N HN 0.415 nan 8.380 nan 0.000 0.439 86 L N 1.717 122.801 121.223 -0.232 0.000 1.978 86 L HA -0.174 4.166 4.340 0.000 0.000 0.218 86 L C -0.391 176.549 176.870 0.116 0.000 1.075 86 L CA 1.837 56.630 54.840 -0.078 0.000 0.767 86 L CB -1.764 40.090 42.059 -0.342 0.000 0.890 86 L HN 0.172 nan 8.230 nan 0.000 0.434 87 P HA -0.133 nan 4.420 nan 0.000 0.217 87 P C 2.004 179.360 177.300 0.093 0.000 1.154 87 P CA 1.389 64.559 63.100 0.118 0.000 0.841 87 P CB 0.077 31.780 31.700 0.005 0.000 0.788 88 L N -0.253 120.927 121.223 -0.072 0.000 2.042 88 L HA -0.167 4.173 4.340 0.000 0.000 0.210 88 L C 2.678 179.550 176.870 0.004 0.000 1.076 88 L CA 1.622 56.366 54.840 -0.160 0.000 0.749 88 L CB -1.145 40.578 42.059 -0.560 0.000 0.893 88 L HN 0.031 nan 8.230 nan 0.000 0.432 89 C N -1.257 118.099 119.300 0.093 0.000 2.522 89 C HA -0.011 4.449 4.460 0.000 0.000 0.271 89 C C 2.490 177.581 174.990 0.168 0.000 1.425 89 C CA 0.417 59.543 59.018 0.180 0.000 1.751 89 C CB -0.891 27.013 27.740 0.274 0.000 1.775 89 C HN 0.397 nan 8.230 nan 0.000 0.557 90 S N -1.348 114.487 115.700 0.226 0.000 2.557 90 S HA 0.078 4.548 4.470 0.000 0.000 0.223 90 S C 0.207 174.835 174.600 0.046 0.000 0.969 90 S CA 0.073 58.365 58.200 0.153 0.000 0.927 90 S CB -0.285 63.112 63.200 0.328 0.000 0.806 90 S HN 0.707 nan 8.310 nan 0.000 0.489 91 H N 1.863 120.936 119.070 0.006 0.000 2.547 91 H HA 0.289 4.845 4.556 0.001 0.000 0.342 91 H C -2.459 172.864 175.328 -0.009 0.000 1.048 91 H CA -1.912 54.127 56.048 -0.014 0.000 1.204 91 H CB 2.310 32.072 29.762 -0.001 0.000 1.493 91 H HN -0.092 nan 8.280 nan 0.000 0.511 92 P HA -0.063 nan 4.420 nan 0.000 0.223 92 P C 0.122 177.512 177.300 0.151 0.000 1.151 92 P CA 0.875 63.996 63.100 0.035 0.000 0.787 92 P CB 0.624 32.288 31.700 -0.061 0.000 0.788 93 N N -1.241 117.682 118.700 0.372 0.000 2.725 93 N HA 0.146 4.886 4.740 0.000 0.000 0.225 93 N C -3.062 172.528 175.510 0.132 0.000 1.465 93 N CA -1.368 51.817 53.050 0.225 0.000 0.830 93 N CB 0.451 39.026 38.487 0.146 0.000 1.460 93 N HN -0.067 nan 8.380 nan 0.000 0.538 94 P HA 0.335 nan 4.420 nan 0.000 0.282 94 P C 0.054 177.263 177.300 -0.153 0.000 1.274 94 P CA -0.106 62.767 63.100 -0.377 0.000 0.770 94 P CB 1.477 32.954 31.700 -0.372 0.000 0.867 95 R N 1.856 122.283 120.500 -0.122 0.000 2.276 95 R HA 0.178 4.519 4.340 0.000 0.000 0.195 95 R C 0.128 176.413 176.300 -0.025 0.000 0.908 95 R CA 0.187 56.259 56.100 -0.046 0.000 1.083 95 R CB 0.348 30.636 30.300 -0.021 0.000 1.182 95 R HN 0.334 nan 8.270 nan 0.000 0.608 96 K N 2.006 122.396 120.400 -0.017 0.000 2.394 96 K HA 0.431 4.752 4.320 0.000 0.000 0.260 96 K C -0.733 175.972 176.600 0.176 0.000 0.967 96 K CA -0.530 55.800 56.287 0.070 0.000 0.855 96 K CB 2.641 35.152 32.500 0.018 0.000 1.101 96 K HN -0.174 nan 8.250 nan 0.000 0.433 97 V N 3.286 123.303 119.914 0.172 0.000 2.680 97 V HA 0.448 4.568 4.120 0.000 0.000 0.309 97 V C -0.885 175.203 176.094 -0.010 0.000 1.052 97 V CA -1.118 61.218 62.300 0.061 0.000 0.908 97 V CB 2.221 34.011 31.823 -0.055 0.000 1.001 97 V HN 0.553 nan 8.190 nan 0.000 0.431 98 L N 5.597 126.630 121.223 -0.316 0.000 2.333 98 L HA 0.675 5.015 4.340 0.000 0.000 0.280 98 L C -0.777 175.900 176.870 -0.322 0.000 1.004 98 L CA 0.027 54.526 54.840 -0.568 0.000 0.820 98 L CB 1.343 42.598 42.059 -1.340 0.000 1.247 98 L HN 0.548 nan 8.230 nan 0.000 0.416 99 I N 6.174 126.606 120.570 -0.229 0.000 2.339 99 I HA 0.377 4.547 4.170 0.000 0.000 0.290 99 I C -0.515 175.512 176.117 -0.149 0.000 0.994 99 I CA -0.602 60.603 61.300 -0.159 0.000 1.191 99 I CB 1.436 39.363 38.000 -0.121 0.000 1.343 99 I HN 0.379 nan 8.210 nan 0.000 0.458 100 I N 5.623 126.134 120.570 -0.098 0.000 2.331 100 I HA 0.522 4.692 4.170 0.000 0.000 0.292 100 I C 0.974 177.067 176.117 -0.040 0.000 0.998 100 I CA 0.325 61.587 61.300 -0.062 0.000 1.267 100 I CB 0.313 38.334 38.000 0.036 0.000 1.386 100 I HN 0.922 nan 8.210 nan 0.000 0.476 101 G N 5.033 113.805 108.800 -0.046 0.000 2.520 101 G HA2 0.034 3.994 3.960 0.000 0.000 0.248 101 G HA3 0.034 3.994 3.960 0.000 0.000 0.248 101 G C 0.592 175.494 174.900 0.003 0.000 1.161 101 G CA 0.136 45.226 45.100 -0.016 0.000 0.946 101 G HN 1.659 nan 8.290 nan 0.000 0.565 102 G N -0.935 107.886 108.800 0.034 0.000 2.147 102 G HA2 0.148 4.108 3.960 0.000 0.000 0.244 102 G HA3 0.148 4.108 3.960 0.000 0.000 0.244 102 G C 2.112 177.051 174.900 0.066 0.000 1.005 102 G CA 1.235 46.357 45.100 0.037 0.000 0.713 102 G HN 2.383 nan 8.290 nan 0.000 0.515 103 G N 1.062 109.918 108.800 0.093 0.000 2.475 103 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 103 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 103 G C 1.277 176.310 174.900 0.221 0.000 1.125 103 G CA 1.785 46.977 45.100 0.154 0.000 0.755 103 G HN 0.887 nan 8.290 nan 0.000 0.565 104 D N -1.259 119.228 120.400 0.146 0.000 2.312 104 D HA 0.231 4.872 4.640 0.000 0.000 0.211 104 D C 1.873 178.263 176.300 0.150 0.000 0.964 104 D CA 1.091 55.180 54.000 0.148 0.000 0.877 104 D CB -0.407 40.449 40.800 0.092 0.000 0.924 104 D HN 0.525 nan 8.370 nan 0.000 0.515 105 G N -0.796 108.010 108.800 0.010 0.000 2.175 105 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 105 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 105 G C 1.200 175.993 174.900 -0.177 0.000 0.982 105 G CA 0.330 45.240 45.100 -0.317 0.000 0.641 105 G HN 0.658 nan 8.290 nan 0.000 0.527 106 G N 0.172 108.945 108.800 -0.044 0.000 2.402 106 G HA2 0.080 4.041 3.960 0.000 0.000 0.216 106 G HA3 0.080 4.041 3.960 0.000 0.000 0.216 106 G C 1.782 176.673 174.900 -0.016 0.000 1.162 106 G CA 2.042 47.142 45.100 0.000 0.000 0.777 106 G HN 0.922 nan 8.290 nan 0.000 0.539 107 V N 0.806 120.708 119.914 -0.020 0.000 2.343 107 V HA -0.132 3.988 4.120 0.000 0.000 0.247 107 V C 2.674 178.713 176.094 -0.093 0.000 1.051 107 V CA 1.572 63.838 62.300 -0.055 0.000 1.036 107 V CB -0.516 31.277 31.823 -0.050 0.000 0.654 107 V HN 0.342 nan 8.190 nan 0.000 0.451 108 L N 0.571 121.716 121.223 -0.130 0.000 1.990 108 L HA -0.217 4.123 4.340 0.000 0.000 0.213 108 L C 2.617 179.419 176.870 -0.113 0.000 1.072 108 L CA 2.382 57.129 54.840 -0.155 0.000 0.755 108 L CB -0.803 41.093 42.059 -0.273 0.000 0.889 108 L HN 0.239 nan 8.230 nan 0.000 0.432 109 R N -0.695 119.739 120.500 -0.109 0.000 2.159 109 R HA -0.249 4.091 4.340 0.000 0.000 0.249 109 R C 2.095 178.378 176.300 -0.028 0.000 1.136 109 R CA 2.256 58.321 56.100 -0.058 0.000 0.951 109 R CB -0.325 29.952 30.300 -0.037 0.000 0.876 109 R HN 0.497 nan 8.270 nan 0.000 0.440 110 E N -0.151 120.034 120.200 -0.026 0.000 2.072 110 E HA -0.102 4.249 4.350 0.000 0.000 0.190 110 E C 2.189 178.801 176.600 0.019 0.000 0.982 110 E CA 1.086 57.483 56.400 -0.006 0.000 0.803 110 E CB -0.313 29.370 29.700 -0.029 0.000 0.755 110 E HN 0.243 nan 8.360 nan 0.000 0.453 111 V N 2.054 121.947 119.914 -0.035 0.000 2.287 111 V HA -0.224 3.896 4.120 0.000 0.000 0.248 111 V C 2.721 178.834 176.094 0.031 0.000 1.053 111 V CA 1.937 64.208 62.300 -0.049 0.000 1.027 111 V CB -0.943 30.816 31.823 -0.106 0.000 0.646 111 V HN 0.239 nan 8.190 nan 0.000 0.447 112 V N -1.791 118.128 119.914 0.009 0.000 3.078 112 V HA -0.158 3.963 4.120 0.000 0.000 0.265 112 V C 2.134 178.252 176.094 0.041 0.000 1.122 112 V CA 1.638 63.949 62.300 0.018 0.000 1.141 112 V CB -1.055 30.763 31.823 -0.009 0.000 0.735 112 V HN 0.503 nan 8.190 nan 0.000 0.498 113 K N -0.455 119.979 120.400 0.056 0.000 2.209 113 K HA -0.082 4.238 4.320 0.000 0.000 0.204 113 K C 0.322 176.910 176.600 -0.019 0.000 1.048 113 K CA 0.990 57.286 56.287 0.015 0.000 0.940 113 K CB -0.298 32.195 32.500 -0.012 0.000 0.729 113 K HN 0.626 nan 8.250 nan 0.000 0.451 114 H N 0.618 119.667 119.070 -0.035 0.000 2.819 114 H HA 0.043 4.599 4.556 0.000 0.000 0.303 114 H C -1.759 173.557 175.328 -0.019 0.000 1.058 114 H CA -1.888 54.144 56.048 -0.028 0.000 1.471 114 H CB 0.970 30.709 29.762 -0.038 0.000 1.480 114 H HN -0.040 nan 8.280 nan 0.000 0.517 115 P HA -0.186 nan 4.420 nan 0.000 0.219 115 P C 1.405 178.732 177.300 0.045 0.000 1.146 115 P CA 1.409 64.528 63.100 0.031 0.000 0.808 115 P CB 0.282 31.987 31.700 0.008 0.000 0.779 116 S N -1.482 114.259 115.700 0.068 0.000 2.423 116 S HA -0.037 4.433 4.470 0.000 0.000 0.231 116 S C 0.958 175.576 174.600 0.029 0.000 1.014 116 S CA 0.337 58.566 58.200 0.049 0.000 0.965 116 S CB -1.328 61.907 63.200 0.058 0.000 0.785 116 S HN -0.085 nan 8.310 nan 0.000 0.495 117 V N 2.894 122.830 119.914 0.037 0.000 2.439 117 V HA 0.185 4.305 4.120 0.000 0.000 0.271 117 V C 0.961 177.064 176.094 0.015 0.000 1.040 117 V CA 0.052 62.358 62.300 0.010 0.000 1.002 117 V CB 0.732 32.556 31.823 0.002 0.000 1.000 117 V HN 0.487 nan 8.190 nan 0.000 0.477 118 E N 2.377 122.583 120.200 0.010 0.000 2.251 118 E HA 0.106 4.457 4.350 0.000 0.000 0.194 118 E C 0.639 177.251 176.600 0.019 0.000 0.964 118 E CA 0.283 56.691 56.400 0.013 0.000 0.868 118 E CB 0.699 30.405 29.700 0.009 0.000 0.828 118 E HN 0.559 nan 8.360 nan 0.000 0.481 119 S N 0.581 116.297 115.700 0.026 0.000 2.571 119 S HA 0.420 4.890 4.470 0.000 0.000 0.284 119 S C -1.242 173.393 174.600 0.060 0.000 1.128 119 S CA -0.661 57.566 58.200 0.045 0.000 0.970 119 S CB 1.569 64.801 63.200 0.054 0.000 1.039 119 S HN -0.070 nan 8.310 nan 0.000 0.485 120 V N 5.168 125.113 119.914 0.052 0.000 2.443 120 V HA 0.484 4.604 4.120 0.000 0.000 0.293 120 V C -0.422 175.706 176.094 0.057 0.000 1.021 120 V CA -0.722 61.601 62.300 0.038 0.000 0.848 120 V CB 1.613 33.427 31.823 -0.015 0.000 0.998 120 V HN 0.724 nan 8.190 nan 0.000 0.424 121 V N 4.866 124.834 119.914 0.090 0.000 2.407 121 V HA 0.436 4.556 4.120 0.000 0.000 0.278 121 V C -0.010 176.054 176.094 -0.050 0.000 1.037 121 V CA -0.326 62.022 62.300 0.081 0.000 0.900 121 V CB 1.465 33.433 31.823 0.241 0.000 0.983 121 V HN 0.954 nan 8.190 nan 0.000 0.459 122 Q N 3.376 123.144 119.800 -0.054 0.000 2.333 122 Q HA 0.440 4.780 4.340 0.000 0.000 0.268 122 Q C -1.204 174.706 176.000 -0.151 0.000 1.007 122 Q CA -0.453 55.290 55.803 -0.100 0.000 0.810 122 Q CB 1.715 30.428 28.738 -0.041 0.000 1.264 122 Q HN 0.824 nan 8.270 nan 0.000 0.452 123 C N 4.646 123.780 119.300 -0.276 0.000 2.206 123 C HA 0.484 4.944 4.460 0.000 0.000 0.324 123 C C -0.527 174.363 174.990 -0.166 0.000 1.120 123 C CA -0.351 58.467 59.018 -0.334 0.000 1.546 123 C CB -0.141 27.128 27.740 -0.784 0.000 2.023 123 C HN 0.883 nan 8.230 nan 0.000 0.448 124 E N 3.444 123.587 120.200 -0.096 0.000 2.179 124 E HA 0.350 4.700 4.350 0.000 0.000 0.275 124 E C 0.309 176.842 176.600 -0.112 0.000 0.945 124 E CA -0.419 55.938 56.400 -0.071 0.000 0.792 124 E CB 1.068 30.761 29.700 -0.011 0.000 1.125 124 E HN 0.681 nan 8.360 nan 0.000 0.397 125 I N 2.172 122.639 120.570 -0.172 0.000 2.716 125 I HA 0.079 4.249 4.170 0.000 0.000 0.259 125 I C 0.013 175.868 176.117 -0.436 0.000 1.172 125 I CA 0.633 61.740 61.300 -0.321 0.000 1.478 125 I CB 0.542 38.284 38.000 -0.429 0.000 1.104 125 I HN 0.420 nan 8.210 nan 0.000 0.439 126 D N 0.769 121.008 120.400 -0.268 0.000 2.438 126 D HA 0.108 4.748 4.640 0.000 0.000 0.257 126 D C 0.784 177.074 176.300 -0.017 0.000 1.148 126 D CA -0.103 53.818 54.000 -0.132 0.000 0.902 126 D CB 0.928 41.694 40.800 -0.057 0.000 1.062 126 D HN 0.181 nan 8.370 nan 0.000 0.518 127 E N 1.206 121.409 120.200 0.005 0.000 2.160 127 E HA -0.189 4.161 4.350 0.000 0.000 0.195 127 E C 0.691 177.288 176.600 -0.006 0.000 0.991 127 E CA 0.972 57.364 56.400 -0.012 0.000 0.810 127 E CB 0.398 30.093 29.700 -0.008 0.000 0.742 127 E HN 0.452 nan 8.360 nan 0.000 0.466 128 D N -0.129 120.297 120.400 0.043 0.000 2.123 128 D HA -0.145 4.495 4.640 0.000 0.000 0.196 128 D C 1.948 178.267 176.300 0.032 0.000 0.992 128 D CA 0.748 54.778 54.000 0.049 0.000 0.833 128 D CB -0.243 40.618 40.800 0.102 0.000 0.954 128 D HN 0.037 nan 8.370 nan 0.000 0.455 129 V N 0.960 120.900 119.914 0.042 0.000 2.332 129 V HA -0.236 3.884 4.120 0.000 0.000 0.248 129 V C 2.456 178.558 176.094 0.014 0.000 1.055 129 V CA 1.155 63.479 62.300 0.039 0.000 1.038 129 V CB -0.388 31.464 31.823 0.049 0.000 0.651 129 V HN 0.202 nan 8.190 nan 0.000 0.450 130 I N -0.298 120.257 120.570 -0.024 0.000 2.127 130 I HA -0.324 3.847 4.170 0.000 0.000 0.241 130 I C 2.739 178.768 176.117 -0.147 0.000 1.075 130 I CA 1.739 62.970 61.300 -0.114 0.000 1.334 130 I CB -0.506 37.346 38.000 -0.247 0.000 1.040 130 I HN 0.369 nan 8.210 nan 0.000 0.405 131 Q N 0.124 119.851 119.800 -0.121 0.000 2.045 131 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 131 Q C 2.435 178.364 176.000 -0.119 0.000 0.991 131 Q CA 1.846 57.577 55.803 -0.120 0.000 0.851 131 Q CB -0.501 28.187 28.738 -0.082 0.000 0.911 131 Q HN 0.378 nan 8.270 nan 0.000 0.418 132 V N 0.814 120.678 119.914 -0.084 0.000 2.287 132 V HA -0.268 3.852 4.120 0.000 0.000 0.248 132 V C 2.262 178.375 176.094 0.032 0.000 1.053 132 V CA 2.056 64.327 62.300 -0.049 0.000 1.027 132 V CB -0.524 31.259 31.823 -0.066 0.000 0.646 132 V HN 0.324 nan 8.190 nan 0.000 0.447 133 S N -0.733 114.985 115.700 0.030 0.000 2.382 133 S HA -0.215 4.255 4.470 0.000 0.000 0.228 133 S C 1.964 176.581 174.600 0.027 0.000 1.027 133 S CA 1.433 59.672 58.200 0.065 0.000 0.991 133 S CB -0.268 62.995 63.200 0.106 0.000 0.823 133 S HN 0.572 nan 8.310 nan 0.000 0.469 134 K N 1.094 121.472 120.400 -0.037 0.000 2.097 134 K HA -0.089 4.231 4.320 0.000 0.000 0.206 134 K C 2.246 178.766 176.600 -0.133 0.000 1.049 134 K CA 1.177 57.426 56.287 -0.065 0.000 0.933 134 K CB -0.080 32.350 32.500 -0.117 0.000 0.717 134 K HN 0.211 nan 8.250 nan 0.000 0.442 135 K N -0.285 119.957 120.400 -0.262 0.000 2.044 135 K HA -0.054 4.267 4.320 0.000 0.000 0.204 135 K C 1.271 177.591 176.600 -0.467 0.000 1.049 135 K CA 1.220 57.206 56.287 -0.502 0.000 0.945 135 K CB 0.148 32.090 32.500 -0.930 0.000 0.724 135 K HN 0.001 nan 8.250 nan 0.000 0.440 136 F N -0.072 119.853 119.950 -0.043 0.000 2.720 136 F HA 0.249 4.776 4.527 0.001 0.000 0.301 136 F C 0.438 176.219 175.800 -0.032 0.000 1.103 136 F CA -0.016 57.961 58.000 -0.039 0.000 1.291 136 F CB 0.616 39.583 39.000 -0.055 0.000 1.086 136 F HN -0.148 nan 8.300 nan 0.000 0.592 137 L N 2.166 123.462 121.223 0.123 0.000 2.892 137 L HA 0.270 4.610 4.340 0.000 0.000 0.251 137 L C -1.581 175.324 176.870 0.058 0.000 1.339 137 L CA -1.108 53.780 54.840 0.082 0.000 0.900 137 L CB 0.518 42.624 42.059 0.077 0.000 1.246 137 L HN -0.197 nan 8.230 nan 0.000 0.524 138 P HA -0.138 nan 4.420 nan 0.000 0.218 138 P C 1.519 178.840 177.300 0.035 0.000 1.149 138 P CA 1.269 64.386 63.100 0.028 0.000 0.817 138 P CB 0.352 32.059 31.700 0.012 0.000 0.785 139 G N -0.564 108.258 108.800 0.037 0.000 2.484 139 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 139 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 139 G C 1.502 176.426 174.900 0.041 0.000 1.130 139 G CA 0.488 45.610 45.100 0.036 0.000 0.784 139 G HN 0.220 nan 8.290 nan 0.000 0.543 140 M N 0.413 120.043 119.600 0.049 0.000 2.299 140 M HA 0.240 4.720 4.480 0.000 0.000 0.264 140 M C 2.829 179.154 176.300 0.041 0.000 1.095 140 M CA 1.046 56.374 55.300 0.047 0.000 1.165 140 M CB 0.128 32.764 32.600 0.059 0.000 1.349 140 M HN 0.185 nan 8.290 nan 0.000 0.446 141 A N 0.328 123.199 122.820 0.085 0.000 2.206 141 A HA -0.026 4.295 4.320 0.000 0.000 0.211 141 A C 1.970 179.644 177.584 0.149 0.000 1.158 141 A CA 0.520 52.663 52.037 0.178 0.000 0.761 141 A CB -0.838 18.292 19.000 0.217 0.000 0.801 141 A HN 0.401 nan 8.150 nan 0.000 0.473 142 I N 0.654 121.264 120.570 0.067 0.000 2.381 142 I HA -0.246 3.925 4.170 0.000 0.000 0.255 142 I C 2.216 178.340 176.117 0.012 0.000 1.140 142 I CA 1.220 62.545 61.300 0.042 0.000 1.404 142 I CB -0.523 37.489 38.000 0.021 0.000 1.075 142 I HN 0.271 nan 8.210 nan 0.000 0.433 143 G N -0.720 108.047 108.800 -0.056 0.000 2.469 143 G HA2 -0.321 3.640 3.960 0.000 0.000 0.220 143 G HA3 -0.321 3.640 3.960 0.000 0.000 0.220 143 G C 1.414 176.209 174.900 -0.175 0.000 1.136 143 G CA 0.998 46.002 45.100 -0.160 0.000 0.759 143 G HN 0.483 nan 8.290 nan 0.000 0.562 144 Y N 1.641 121.940 120.300 -0.002 0.000 2.639 144 Y HA -0.034 4.516 4.550 0.000 0.000 0.297 144 Y C 2.963 178.860 175.900 -0.004 0.000 1.151 144 Y CA 0.916 59.014 58.100 -0.005 0.000 1.335 144 Y CB -0.010 38.444 38.460 -0.010 0.000 0.994 144 Y HN 0.330 nan 8.280 nan 0.000 0.548 145 S N -1.957 113.810 115.700 0.112 0.000 2.527 145 S HA 0.001 4.472 4.470 0.000 0.000 0.222 145 S C 1.078 175.702 174.600 0.041 0.000 0.985 145 S CA -0.008 58.232 58.200 0.067 0.000 0.921 145 S CB -0.326 62.901 63.200 0.045 0.000 0.772 145 S HN 0.193 nan 8.310 nan 0.000 0.529 146 S N 2.232 117.948 115.700 0.026 0.000 2.533 146 S HA 0.206 4.677 4.470 0.000 0.000 0.282 146 S C 1.387 176.002 174.600 0.025 0.000 1.304 146 S CA 0.072 58.280 58.200 0.013 0.000 1.063 146 S CB 0.581 63.776 63.200 -0.008 0.000 0.881 146 S HN 0.619 nan 8.310 nan 0.000 0.493 147 S N 4.436 120.149 115.700 0.021 0.000 2.474 147 S HA -0.053 4.417 4.470 0.000 0.000 0.235 147 S C 1.210 175.825 174.600 0.025 0.000 0.997 147 S CA 0.628 58.842 58.200 0.024 0.000 0.949 147 S CB -0.305 62.907 63.200 0.019 0.000 0.766 147 S HN 0.838 nan 8.310 nan 0.000 0.517 148 K N 0.709 121.121 120.400 0.020 0.000 2.432 148 K HA 0.264 4.584 4.320 0.000 0.000 0.196 148 K C 0.668 177.285 176.600 0.029 0.000 1.038 148 K CA 0.001 56.301 56.287 0.022 0.000 0.986 148 K CB -0.118 32.391 32.500 0.015 0.000 0.782 148 K HN 0.371 nan 8.250 nan 0.000 0.485 149 L N 2.419 123.660 121.223 0.030 0.000 2.410 149 L HA 0.077 4.417 4.340 0.000 0.000 0.273 149 L C -0.829 176.080 176.870 0.064 0.000 1.144 149 L CA 0.687 55.551 54.840 0.040 0.000 0.863 149 L CB 0.871 42.957 42.059 0.045 0.000 1.140 149 L HN 0.022 nan 8.230 nan 0.000 0.463 150 T N 6.654 121.254 114.554 0.077 0.000 2.770 150 T HA 0.308 4.658 4.350 0.000 0.000 0.297 150 T C -0.168 174.596 174.700 0.106 0.000 0.997 150 T CA -0.348 61.812 62.100 0.101 0.000 0.949 150 T CB 0.977 69.921 68.868 0.127 0.000 0.941 150 T HN 0.435 nan 8.240 nan 0.000 0.457 151 L N 4.757 126.044 121.223 0.106 0.000 2.305 151 L HA 0.431 4.771 4.340 0.000 0.000 0.281 151 L C -0.188 176.739 176.870 0.095 0.000 1.085 151 L CA -0.089 54.811 54.840 0.100 0.000 0.813 151 L CB 0.428 42.555 42.059 0.113 0.000 1.157 151 L HN 0.605 nan 8.230 nan 0.000 0.436 152 H N 3.655 122.689 119.070 -0.061 0.000 2.679 152 H HA 0.592 5.148 4.556 0.000 0.000 0.367 152 H C -1.397 173.865 175.328 -0.110 0.000 1.162 152 H CA -0.729 55.264 56.048 -0.091 0.000 1.181 152 H CB 2.190 31.823 29.762 -0.216 0.000 1.693 152 H HN 0.452 nan 8.280 nan 0.000 0.538 153 V N 2.447 122.221 119.914 -0.234 0.000 2.513 153 V HA 0.660 4.781 4.120 0.000 0.000 0.299 153 V C 0.472 176.547 176.094 -0.032 0.000 1.035 153 V CA 0.159 62.391 62.300 -0.114 0.000 0.889 153 V CB 1.208 32.969 31.823 -0.103 0.000 0.988 153 V HN 1.061 nan 8.190 nan 0.000 0.440 154 G N 3.308 112.093 108.800 -0.024 0.000 2.369 154 G HA2 0.197 4.157 3.960 0.000 0.000 0.307 154 G HA3 0.197 4.157 3.960 0.000 0.000 0.307 154 G C -1.522 173.388 174.900 0.016 0.000 1.327 154 G CA -0.667 44.454 45.100 0.035 0.000 0.963 154 G HN 0.787 nan 8.290 nan 0.000 0.590 155 D N 0.118 120.565 120.400 0.077 0.000 2.358 155 D HA 0.453 5.093 4.640 0.000 0.000 0.258 155 D C 1.667 178.076 176.300 0.181 0.000 1.223 155 D CA 1.085 55.143 54.000 0.098 0.000 0.886 155 D CB 0.858 41.744 40.800 0.143 0.000 1.120 155 D HN 0.833 nan 8.370 nan 0.000 0.482 156 G N 3.413 112.291 108.800 0.131 0.000 2.462 156 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 156 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 156 G C 1.184 176.301 174.900 0.363 0.000 1.121 156 G CA 0.344 45.570 45.100 0.210 0.000 0.758 156 G HN 0.584 nan 8.290 nan 0.000 0.559 157 F N 1.539 121.583 119.950 0.157 0.000 2.051 157 F HA -0.037 4.491 4.527 0.000 0.000 0.296 157 F C 2.661 178.593 175.800 0.220 0.000 1.122 157 F CA 1.886 60.016 58.000 0.215 0.000 1.201 157 F CB 0.003 39.059 39.000 0.094 0.000 0.978 157 F HN 0.076 nan 8.300 nan 0.000 0.472 158 E N -0.048 120.313 120.200 0.269 0.000 2.077 158 E HA -0.248 4.102 4.350 0.000 0.000 0.193 158 E C 2.171 178.837 176.600 0.111 0.000 0.989 158 E CA 1.320 57.807 56.400 0.144 0.000 0.800 158 E CB -1.075 28.757 29.700 0.219 0.000 0.746 158 E HN 0.530 nan 8.360 nan 0.000 0.452 159 F N 1.256 121.244 119.950 0.063 0.000 2.120 159 F HA -0.265 4.262 4.527 0.000 0.000 0.300 159 F C 2.397 178.192 175.800 -0.009 0.000 1.095 159 F CA 1.567 59.589 58.000 0.036 0.000 1.249 159 F CB -0.163 38.867 39.000 0.051 0.000 0.995 159 F HN -0.010 nan 8.300 nan 0.000 0.480 160 M N 0.883 120.492 119.600 0.015 0.000 2.213 160 M HA -0.185 4.296 4.480 0.000 0.000 0.263 160 M C 1.915 178.081 176.300 -0.223 0.000 1.062 160 M CA 1.719 56.953 55.300 -0.111 0.000 1.105 160 M CB -0.531 32.028 32.600 -0.068 0.000 1.385 160 M HN 0.049 nan 8.290 nan 0.000 0.417 161 K N -0.708 119.560 120.400 -0.221 0.000 2.209 161 K HA -0.172 4.148 4.320 0.000 0.000 0.204 161 K C 1.875 178.366 176.600 -0.183 0.000 1.048 161 K CA 1.338 57.512 56.287 -0.188 0.000 0.940 161 K CB -0.208 32.200 32.500 -0.154 0.000 0.729 161 K HN 0.558 nan 8.250 nan 0.000 0.451 162 Q N 0.368 120.011 119.800 -0.262 0.000 2.364 162 Q HA -0.017 4.323 4.340 0.000 0.000 0.207 162 Q C -0.017 175.831 176.000 -0.253 0.000 0.970 162 Q CA 0.546 56.188 55.803 -0.268 0.000 0.888 162 Q CB 0.105 28.607 28.738 -0.394 0.000 0.951 162 Q HN 0.305 nan 8.270 nan 0.000 0.469 163 N N 1.092 119.641 118.700 -0.251 0.000 2.361 163 N HA 0.215 4.955 4.740 0.000 0.000 0.302 163 N C -1.107 174.339 175.510 -0.108 0.000 1.074 163 N CA -0.197 52.750 53.050 -0.172 0.000 0.850 163 N CB 1.849 40.304 38.487 -0.052 0.000 1.228 163 N HN 0.019 nan 8.380 nan 0.000 0.491 164 Q N 1.385 121.119 119.800 -0.110 0.000 2.280 164 Q HA 0.086 4.426 4.340 0.000 0.000 0.259 164 Q C -1.473 174.475 176.000 -0.087 0.000 0.964 164 Q CA -0.287 55.469 55.803 -0.078 0.000 0.844 164 Q CB 1.110 29.805 28.738 -0.072 0.000 1.334 164 Q HN 0.613 nan 8.270 nan 0.000 0.423 165 D N 2.489 122.856 120.400 -0.055 0.000 2.689 165 D HA -0.228 4.412 4.640 0.000 0.000 0.237 165 D C -0.129 176.098 176.300 -0.121 0.000 1.148 165 D CA 0.971 54.938 54.000 -0.054 0.000 0.656 165 D CB -0.486 40.286 40.800 -0.046 0.000 1.050 165 D HN 0.662 nan 8.370 nan 0.000 0.426 166 A N -0.559 122.143 122.820 -0.198 0.000 1.984 166 A HA 0.312 4.633 4.320 0.000 0.000 0.203 166 A C 0.469 177.680 177.584 -0.622 0.000 1.292 166 A CA 0.269 52.006 52.037 -0.499 0.000 0.782 166 A CB 0.480 18.998 19.000 -0.803 0.000 0.924 166 A HN 0.137 nan 8.150 nan 0.000 0.475 167 F N 0.267 120.204 119.950 -0.022 0.000 2.508 167 F HA 0.400 4.927 4.527 0.000 0.000 0.325 167 F C 0.593 176.377 175.800 -0.026 0.000 1.090 167 F CA -1.048 56.936 58.000 -0.027 0.000 0.945 167 F CB 1.367 40.354 39.000 -0.022 0.000 1.156 167 F HN 0.022 nan 8.300 nan 0.000 0.463 168 D N 0.834 121.303 120.400 0.115 0.000 2.162 168 D HA 0.036 4.677 4.640 0.000 0.000 0.203 168 D C 0.030 176.314 176.300 -0.026 0.000 0.967 168 D CA 1.403 55.383 54.000 -0.033 0.000 0.840 168 D CB 0.529 41.136 40.800 -0.322 0.000 0.972 168 D HN 0.074 nan 8.370 nan 0.000 0.482 169 V N 1.296 121.208 119.914 -0.004 0.000 2.733 169 V HA 0.369 4.489 4.120 0.000 0.000 0.306 169 V C -0.534 175.523 176.094 -0.062 0.000 1.084 169 V CA -0.698 61.581 62.300 -0.035 0.000 0.905 169 V CB 2.720 34.477 31.823 -0.111 0.000 1.010 169 V HN -0.117 nan 8.190 nan 0.000 0.424 170 I N 5.430 125.950 120.570 -0.083 0.000 2.436 170 I HA 0.565 4.735 4.170 0.000 0.000 0.289 170 I C -0.865 175.172 176.117 -0.135 0.000 1.010 170 I CA -0.408 60.791 61.300 -0.169 0.000 1.098 170 I CB 2.065 39.949 38.000 -0.193 0.000 1.266 170 I HN 0.412 nan 8.210 nan 0.000 0.434 171 I N 4.897 125.383 120.570 -0.141 0.000 2.406 171 I HA 0.311 4.481 4.170 0.000 0.000 0.290 171 I C -0.352 175.724 176.117 -0.069 0.000 0.999 171 I CA -0.284 60.952 61.300 -0.107 0.000 1.124 171 I CB 2.097 40.021 38.000 -0.127 0.000 1.289 171 I HN 0.481 nan 8.210 nan 0.000 0.441 172 T N 3.421 117.961 114.554 -0.023 0.000 2.853 172 T HA 0.137 4.487 4.350 0.000 0.000 0.317 172 T C -0.372 174.360 174.700 0.053 0.000 1.059 172 T CA -0.323 61.788 62.100 0.017 0.000 0.954 172 T CB 0.293 69.195 68.868 0.056 0.000 0.994 172 T HN 0.424 nan 8.240 nan 0.000 0.479 173 D N 3.497 123.935 120.400 0.064 0.000 2.524 173 D HA 0.209 4.849 4.640 0.000 0.000 0.222 173 D C 0.289 176.656 176.300 0.112 0.000 1.142 173 D CA -0.438 53.660 54.000 0.162 0.000 0.973 173 D CB 0.112 41.009 40.800 0.162 0.000 1.025 173 D HN 0.445 nan 8.370 nan 0.000 0.519 174 S N 1.618 117.376 115.700 0.097 0.000 2.585 174 S HA 0.491 4.962 4.470 0.000 0.000 0.277 174 S C 0.624 175.272 174.600 0.079 0.000 1.241 174 S CA -0.825 57.408 58.200 0.056 0.000 1.041 174 S CB 1.716 64.917 63.200 0.001 0.000 0.987 174 S HN 0.239 nan 8.310 nan 0.000 0.512 175 S N 0.657 116.404 115.700 0.079 0.000 2.618 175 S HA 0.200 4.670 4.470 0.000 0.000 0.254 175 S C -0.357 174.322 174.600 0.132 0.000 1.284 175 S CA -0.127 58.121 58.200 0.081 0.000 0.975 175 S CB -0.255 62.986 63.200 0.068 0.000 1.022 175 S HN 0.836 nan 8.310 nan 0.000 0.571 176 D N 0.939 121.393 120.400 0.091 0.000 2.181 176 D HA 0.413 5.053 4.640 0.000 0.000 0.248 176 D C -1.479 174.786 176.300 -0.059 0.000 1.020 176 D CA -1.475 52.551 54.000 0.043 0.000 0.891 176 D CB 1.039 41.870 40.800 0.053 0.000 1.187 176 D HN 0.129 nan 8.370 nan 0.000 0.443 177 P HA -0.344 nan 4.420 nan 0.000 0.230 177 P C 0.913 178.066 177.300 -0.244 0.000 1.150 177 P CA 2.160 64.921 63.100 -0.564 0.000 0.933 177 P CB -0.166 31.157 31.700 -0.629 0.000 0.785 178 M N -0.916 118.589 119.600 -0.159 0.000 1.715 178 M HA 0.448 4.928 4.480 0.000 0.000 0.170 178 M C 1.537 177.818 176.300 -0.032 0.000 1.261 178 M CA 0.518 55.767 55.300 -0.086 0.000 0.770 178 M CB -1.816 30.741 32.600 -0.073 0.000 1.112 178 M HN 0.319 nan 8.290 nan 0.000 0.385 179 G N -0.676 108.123 108.800 -0.001 0.000 2.668 179 G HA2 -0.154 3.806 3.960 0.000 0.000 0.266 179 G HA3 -0.154 3.806 3.960 0.000 0.000 0.266 179 G C -1.021 173.911 174.900 0.052 0.000 1.328 179 G CA 0.321 45.445 45.100 0.039 0.000 0.911 179 G HN 1.230 nan 8.290 nan 0.000 0.567 180 P HA -0.005 nan 4.420 nan 0.000 0.225 180 P C 1.584 178.911 177.300 0.045 0.000 1.148 180 P CA 2.157 65.299 63.100 0.072 0.000 0.779 180 P CB -0.220 31.515 31.700 0.060 0.000 0.780 181 A N 0.799 123.662 122.820 0.072 0.000 2.206 181 A HA -0.115 4.205 4.320 0.000 0.000 0.211 181 A C 2.220 179.940 177.584 0.227 0.000 1.158 181 A CA 0.818 52.932 52.037 0.128 0.000 0.761 181 A CB -1.005 18.126 19.000 0.219 0.000 0.801 181 A HN 0.367 nan 8.150 nan 0.000 0.473 182 E N 0.850 121.123 120.200 0.122 0.000 2.097 182 E HA -0.261 4.089 4.350 0.000 0.000 0.196 182 E C 1.868 178.495 176.600 0.044 0.000 1.000 182 E CA 1.880 58.338 56.400 0.097 0.000 0.804 182 E CB -0.710 28.983 29.700 -0.012 0.000 0.740 182 E HN 0.605 nan 8.360 nan 0.000 0.454 183 S N 1.430 117.085 115.700 -0.074 0.000 2.400 183 S HA -0.128 4.342 4.470 0.000 0.000 0.232 183 S C 2.015 176.415 174.600 -0.333 0.000 1.025 183 S CA 1.176 59.204 58.200 -0.287 0.000 0.993 183 S CB -0.677 62.391 63.200 -0.220 0.000 0.808 183 S HN 0.364 nan 8.310 nan 0.000 0.478 184 L N -0.928 120.132 121.223 -0.271 0.000 2.610 184 L HA 0.242 4.582 4.340 0.000 0.000 0.232 184 L C 1.197 177.736 176.870 -0.552 0.000 1.149 184 L CA 0.556 55.001 54.840 -0.660 0.000 0.872 184 L CB -0.458 41.190 42.059 -0.685 0.000 0.992 184 L HN 0.261 nan 8.230 nan 0.000 0.447 185 F N -0.349 119.517 119.950 -0.140 0.000 2.678 185 F HA 0.176 4.704 4.527 0.000 0.000 0.305 185 F C 1.008 176.802 175.800 -0.009 0.000 1.090 185 F CA -0.401 57.584 58.000 -0.025 0.000 1.272 185 F CB 0.353 39.323 39.000 -0.050 0.000 1.060 185 F HN -0.165 nan 8.300 nan 0.000 0.576 186 K N 1.133 121.575 120.400 0.070 0.000 2.379 186 K HA 0.051 4.371 4.320 0.000 0.000 0.284 186 K C 0.678 177.400 176.600 0.203 0.000 1.044 186 K CA -0.057 56.259 56.287 0.048 0.000 0.974 186 K CB 0.965 33.378 32.500 -0.145 0.000 0.962 186 K HN 0.070 nan 8.250 nan 0.000 0.474 187 E N 0.879 121.102 120.200 0.039 0.000 2.160 187 E HA -0.209 4.141 4.350 0.000 0.000 0.195 187 E C 1.797 178.562 176.600 0.275 0.000 0.991 187 E CA 1.191 57.500 56.400 -0.152 0.000 0.810 187 E CB -0.046 29.054 29.700 -0.999 0.000 0.742 187 E HN 0.588 nan 8.360 nan 0.000 0.466 188 S N -0.558 115.345 115.700 0.338 0.000 2.402 188 S HA -0.267 4.203 4.470 0.000 0.000 0.233 188 S C 1.820 176.725 174.600 0.509 0.000 1.030 188 S CA 1.069 59.541 58.200 0.455 0.000 1.003 188 S CB -0.412 63.050 63.200 0.437 0.000 0.813 188 S HN 0.463 nan 8.310 nan 0.000 0.477 189 Y N 1.014 121.629 120.300 0.525 0.000 2.151 189 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 189 Y C 1.796 177.824 175.900 0.213 0.000 1.166 189 Y CA 2.025 60.337 58.100 0.354 0.000 1.163 189 Y CB -0.945 37.733 38.460 0.364 0.000 0.974 189 Y HN 0.398 nan 8.280 nan 0.000 0.511 190 Y N 0.413 120.884 120.300 0.285 0.000 2.224 190 Y HA -0.322 4.228 4.550 0.001 0.000 0.289 190 Y C 2.711 178.731 175.900 0.199 0.000 1.146 190 Y CA 1.981 60.243 58.100 0.270 0.000 1.182 190 Y CB -0.729 38.060 38.460 0.549 0.000 0.983 190 Y HN 0.431 nan 8.280 nan 0.000 0.524 191 Q N -0.491 119.488 119.800 0.298 0.000 2.123 191 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 191 Q C 1.735 177.738 176.000 0.005 0.000 0.966 191 Q CA 1.488 57.342 55.803 0.085 0.000 0.845 191 Q CB -0.823 27.969 28.738 0.091 0.000 0.907 191 Q HN 0.272 nan 8.270 nan 0.000 0.439 192 L N 0.371 121.576 121.223 -0.029 0.000 2.013 192 L HA -0.136 4.204 4.340 0.000 0.000 0.212 192 L C 2.480 179.255 176.870 -0.159 0.000 1.073 192 L CA 1.999 56.757 54.840 -0.137 0.000 0.753 192 L CB -0.970 40.942 42.059 -0.244 0.000 0.890 192 L HN 0.428 nan 8.230 nan 0.000 0.432 193 M N -1.222 118.230 119.600 -0.246 0.000 2.117 193 M HA -0.263 4.217 4.480 0.000 0.000 0.262 193 M C 2.285 178.604 176.300 0.032 0.000 1.065 193 M CA 1.604 56.788 55.300 -0.192 0.000 1.114 193 M CB -0.410 31.971 32.600 -0.364 0.000 1.361 193 M HN 0.204 nan 8.290 nan 0.000 0.408 194 K N -0.123 120.355 120.400 0.129 0.000 2.063 194 K HA -0.150 4.170 4.320 0.000 0.000 0.208 194 K C 1.685 178.314 176.600 0.049 0.000 1.048 194 K CA 1.827 58.205 56.287 0.151 0.000 0.928 194 K CB -0.031 32.389 32.500 -0.134 0.000 0.713 194 K HN 0.236 nan 8.250 nan 0.000 0.442 195 T N 0.507 115.058 114.554 -0.006 0.000 2.777 195 T HA -0.050 4.300 4.350 0.000 0.000 0.266 195 T C 1.820 176.520 174.700 -0.000 0.000 1.040 195 T CA 1.200 63.288 62.100 -0.020 0.000 1.141 195 T CB -0.205 68.636 68.868 -0.046 0.000 0.868 195 T HN 0.410 nan 8.240 nan 0.000 0.444 196 A N 0.734 123.564 122.820 0.016 0.000 2.015 196 A HA 0.140 4.460 4.320 0.000 0.000 0.219 196 A C 0.957 178.635 177.584 0.156 0.000 1.163 196 A CA 0.540 52.626 52.037 0.082 0.000 0.646 196 A CB -0.449 18.622 19.000 0.118 0.000 0.806 196 A HN 0.318 nan 8.150 nan 0.000 0.448 197 L N 0.524 121.827 121.223 0.134 0.000 2.439 197 L HA 0.204 4.544 4.340 0.000 0.000 0.269 197 L C 0.706 177.636 176.870 0.099 0.000 1.179 197 L CA 0.071 55.005 54.840 0.155 0.000 0.828 197 L CB 0.439 42.600 42.059 0.169 0.000 1.106 197 L HN 0.278 nan 8.230 nan 0.000 0.467 198 K N 1.729 122.186 120.400 0.094 0.000 2.188 198 K HA -0.010 4.310 4.320 0.000 0.000 0.246 198 K C 1.314 177.957 176.600 0.072 0.000 1.026 198 K CA 0.238 56.561 56.287 0.060 0.000 0.871 198 K CB 0.362 32.899 32.500 0.062 0.000 1.042 198 K HN 0.703 nan 8.250 nan 0.000 0.509 199 E N 0.954 121.181 120.200 0.046 0.000 2.147 199 E HA -0.255 4.095 4.350 0.000 0.000 0.199 199 E C 0.182 176.812 176.600 0.051 0.000 1.005 199 E CA 1.853 58.275 56.400 0.038 0.000 0.810 199 E CB -0.172 29.538 29.700 0.016 0.000 0.736 199 E HN 0.595 nan 8.360 nan 0.000 0.460 200 D N 0.486 120.923 120.400 0.061 0.000 2.593 200 D HA 0.218 4.858 4.640 0.000 0.000 0.241 200 D C 0.449 176.804 176.300 0.091 0.000 1.257 200 D CA -0.169 53.852 54.000 0.034 0.000 0.828 200 D CB 0.117 40.895 40.800 -0.037 0.000 1.049 200 D HN 0.189 nan 8.370 nan 0.000 0.490 201 G N 0.061 108.960 108.800 0.164 0.000 2.562 201 G HA2 0.523 4.484 3.960 0.000 0.000 0.275 201 G HA3 0.523 4.484 3.960 0.000 0.000 0.275 201 G C -0.021 175.004 174.900 0.209 0.000 1.196 201 G CA -0.337 44.905 45.100 0.236 0.000 0.908 201 G HN 0.368 nan 8.290 nan 0.000 0.524 202 V N -1.023 119.029 119.914 0.230 0.000 3.001 202 V HA 0.894 5.014 4.120 0.000 0.000 0.314 202 V C -0.531 175.631 176.094 0.114 0.000 1.099 202 V CA -1.033 61.392 62.300 0.207 0.000 0.989 202 V CB 1.477 33.484 31.823 0.306 0.000 1.040 202 V HN 1.110 nan 8.190 nan 0.000 0.434 203 L N 1.518 122.768 121.223 0.046 0.000 2.327 203 L HA 1.038 5.378 4.340 0.000 0.000 0.258 203 L C -0.528 176.303 176.870 -0.064 0.000 1.024 203 L CA -0.558 54.256 54.840 -0.042 0.000 0.825 203 L CB 1.549 43.541 42.059 -0.113 0.000 1.386 203 L HN 1.023 nan 8.230 nan 0.000 0.417 204 C N 1.131 120.385 119.300 -0.077 0.000 2.516 204 C HA 0.855 5.315 4.460 0.000 0.000 0.338 204 C C -0.488 174.494 174.990 -0.014 0.000 1.132 204 C CA -0.375 58.599 59.018 -0.074 0.000 1.310 204 C CB 0.101 27.759 27.740 -0.136 0.000 1.898 204 C HN 1.051 nan 8.230 nan 0.000 0.452 205 C N 3.994 123.337 119.300 0.072 0.000 2.529 205 C HA 0.559 5.019 4.460 0.000 0.000 0.329 205 C C -0.015 175.089 174.990 0.190 0.000 1.194 205 C CA -0.345 58.742 59.018 0.115 0.000 1.779 205 C CB 1.517 29.351 27.740 0.157 0.000 2.322 205 C HN 0.910 nan 8.230 nan 0.000 0.500 206 Q N 1.251 121.158 119.800 0.178 0.000 2.247 206 Q HA 0.383 4.724 4.340 0.000 0.000 0.288 206 Q C 0.417 176.481 176.000 0.107 0.000 1.079 206 Q CA 0.517 56.414 55.803 0.157 0.000 0.932 206 Q CB 0.442 29.298 28.738 0.196 0.000 1.133 206 Q HN 0.941 nan 8.270 nan 0.000 0.377 207 G N 3.401 112.212 108.800 0.018 0.000 2.702 207 G HA2 0.304 4.264 3.960 0.000 0.000 0.254 207 G HA3 0.304 4.264 3.960 0.000 0.000 0.254 207 G C -0.801 174.180 174.900 0.135 0.000 1.380 207 G CA -0.564 44.614 45.100 0.131 0.000 1.042 207 G HN 0.668 nan 8.290 nan 0.000 0.557 208 E N -1.322 119.018 120.200 0.233 0.000 2.250 208 E HA 0.263 4.613 4.350 0.000 0.000 0.265 208 E C -0.404 176.331 176.600 0.224 0.000 1.033 208 E CA -0.574 55.945 56.400 0.198 0.000 0.888 208 E CB 1.919 31.731 29.700 0.187 0.000 1.151 208 E HN 0.386 nan 8.360 nan 0.000 0.412 209 C N 2.333 121.749 119.300 0.192 0.000 2.576 209 C HA 0.050 4.510 4.460 0.000 0.000 0.401 209 C C 1.910 177.022 174.990 0.203 0.000 1.314 209 C CA -0.159 58.981 59.018 0.203 0.000 1.855 209 C CB -0.843 26.997 27.740 0.167 0.000 2.537 209 C HN 0.693 nan 8.230 nan 0.000 0.578 210 Q N 2.840 122.746 119.800 0.176 0.000 2.369 210 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 210 Q C 1.017 177.084 176.000 0.113 0.000 0.963 210 Q CA 1.491 57.300 55.803 0.011 0.000 0.894 210 Q CB -0.071 28.543 28.738 -0.207 0.000 0.965 210 Q HN 0.944 nan 8.270 nan 0.000 0.475 211 W N 0.363 121.748 121.300 0.143 0.000 3.139 211 W HA 0.290 4.950 4.660 0.000 0.000 0.260 211 W C 1.417 177.932 176.519 -0.007 0.000 1.312 211 W CA 0.111 57.523 57.345 0.111 0.000 1.606 211 W CB 0.510 30.016 29.460 0.077 0.000 1.118 211 W HN 0.091 nan 8.180 nan 0.000 0.675 212 L N -2.233 119.094 121.223 0.175 0.000 2.600 212 L HA 0.163 4.503 4.340 0.000 0.000 0.213 212 L C 0.657 177.309 176.870 -0.363 0.000 1.045 212 L CA 0.564 55.366 54.840 -0.064 0.000 0.863 212 L CB 0.137 42.205 42.059 0.014 0.000 1.189 212 L HN -0.097 nan 8.230 nan 0.000 0.484 213 H N -0.034 119.092 119.070 0.093 0.000 2.825 213 H HA 0.171 4.728 4.556 0.000 0.000 0.226 213 H C 0.823 176.159 175.328 0.012 0.000 1.414 213 H CA -0.262 55.819 56.048 0.054 0.000 1.198 213 H CB 1.340 31.140 29.762 0.062 0.000 2.013 213 H HN 0.023 nan 8.280 nan 0.000 0.530 214 L N 1.914 123.171 121.223 0.056 0.000 2.079 214 L HA -0.171 4.170 4.340 0.000 0.000 0.210 214 L C 2.121 178.985 176.870 -0.010 0.000 1.081 214 L CA 2.089 56.922 54.840 -0.012 0.000 0.752 214 L CB -0.188 41.881 42.059 0.016 0.000 0.896 214 L HN 0.413 nan 8.230 nan 0.000 0.433 215 D N -0.694 119.724 120.400 0.029 0.000 2.123 215 D HA -0.281 4.359 4.640 0.000 0.000 0.196 215 D C 2.067 178.386 176.300 0.031 0.000 0.992 215 D CA 1.977 55.994 54.000 0.028 0.000 0.833 215 D CB -0.835 39.990 40.800 0.040 0.000 0.954 215 D HN 0.458 nan 8.370 nan 0.000 0.455 216 L N -0.224 121.036 121.223 0.061 0.000 2.156 216 L HA 0.010 4.351 4.340 0.000 0.000 0.208 216 L C 2.757 179.642 176.870 0.026 0.000 1.095 216 L CA 0.511 55.379 54.840 0.047 0.000 0.770 216 L CB -0.337 41.755 42.059 0.056 0.000 0.914 216 L HN -0.013 nan 8.230 nan 0.000 0.439 217 I N -0.019 120.546 120.570 -0.009 0.000 2.179 217 I HA -0.304 3.866 4.170 0.000 0.000 0.242 217 I C 2.723 178.796 176.117 -0.073 0.000 1.088 217 I CA 1.365 62.614 61.300 -0.085 0.000 1.357 217 I CB -0.377 37.435 38.000 -0.313 0.000 1.051 217 I HN 0.218 nan 8.210 nan 0.000 0.409 218 K N 1.154 121.514 120.400 -0.066 0.000 2.032 218 K HA -0.228 4.093 4.320 0.000 0.000 0.209 218 K C 2.038 178.643 176.600 0.008 0.000 1.048 218 K CA 1.789 58.056 56.287 -0.033 0.000 0.927 218 K CB -0.043 32.442 32.500 -0.026 0.000 0.712 218 K HN 0.353 nan 8.250 nan 0.000 0.441 219 E N 0.167 120.377 120.200 0.018 0.000 2.038 219 E HA -0.250 4.100 4.350 0.000 0.000 0.195 219 E C 2.023 178.661 176.600 0.065 0.000 1.000 219 E CA 1.571 57.994 56.400 0.039 0.000 0.803 219 E CB -0.174 29.541 29.700 0.025 0.000 0.750 219 E HN 0.231 nan 8.360 nan 0.000 0.448 220 M N 1.156 120.781 119.600 0.042 0.000 2.117 220 M HA -0.171 4.309 4.480 0.000 0.000 0.262 220 M C 2.156 178.493 176.300 0.062 0.000 1.065 220 M CA 1.607 56.930 55.300 0.038 0.000 1.114 220 M CB -0.210 32.393 32.600 0.004 0.000 1.361 220 M HN -0.126 nan 8.290 nan 0.000 0.408 221 R N -0.531 119.999 120.500 0.049 0.000 2.091 221 R HA -0.212 4.128 4.340 0.000 0.000 0.238 221 R C 2.098 178.446 176.300 0.079 0.000 1.136 221 R CA 2.197 58.333 56.100 0.061 0.000 0.959 221 R CB -0.293 30.034 30.300 0.045 0.000 0.856 221 R HN 0.589 nan 8.270 nan 0.000 0.437 222 Q N -0.771 119.079 119.800 0.084 0.000 2.119 222 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 222 Q C 1.884 177.955 176.000 0.119 0.000 0.972 222 Q CA 1.538 57.393 55.803 0.088 0.000 0.847 222 Q CB -0.194 28.590 28.738 0.078 0.000 0.903 222 Q HN 0.321 nan 8.270 nan 0.000 0.433 223 F N 0.717 120.671 119.950 0.007 0.000 2.075 223 F HA -0.254 4.273 4.527 0.000 0.000 0.297 223 F C 2.048 177.874 175.800 0.043 0.000 1.113 223 F CA 1.208 59.215 58.000 0.011 0.000 1.218 223 F CB -0.481 38.510 39.000 -0.015 0.000 0.984 223 F HN 0.051 nan 8.300 nan 0.000 0.472 224 C N 0.490 119.792 119.300 0.003 0.000 2.425 224 C HA -0.182 4.279 4.460 0.000 0.000 0.277 224 C C 2.684 177.751 174.990 0.129 0.000 1.280 224 C CA 1.130 60.191 59.018 0.070 0.000 1.744 224 C CB -1.379 26.437 27.740 0.126 0.000 1.989 224 C HN 0.555 nan 8.230 nan 0.000 0.491 225 Q N -0.030 119.815 119.800 0.075 0.000 2.234 225 Q HA -0.183 4.158 4.340 0.000 0.000 0.206 225 Q C 2.388 178.391 176.000 0.007 0.000 0.980 225 Q CA 1.557 57.404 55.803 0.074 0.000 0.869 225 Q CB -0.252 28.524 28.738 0.064 0.000 0.912 225 Q HN 0.657 nan 8.270 nan 0.000 0.436 226 S N -0.165 115.485 115.700 -0.082 0.000 2.436 226 S HA 0.028 4.499 4.470 0.000 0.000 0.228 226 S C 1.662 176.136 174.600 -0.209 0.000 1.014 226 S CA 0.467 58.587 58.200 -0.133 0.000 0.950 226 S CB 0.160 63.265 63.200 -0.158 0.000 0.784 226 S HN 0.271 nan 8.310 nan 0.000 0.504 227 L N -0.781 120.260 121.223 -0.305 0.000 2.298 227 L HA 0.349 4.689 4.340 0.000 0.000 0.209 227 L C -0.403 176.159 176.870 -0.514 0.000 1.084 227 L CA 0.347 54.883 54.840 -0.507 0.000 0.816 227 L CB 0.108 41.676 42.059 -0.818 0.000 0.967 227 L HN 0.199 nan 8.230 nan 0.000 0.460 228 F N -0.798 119.127 119.950 -0.042 0.000 2.551 228 F HA 0.364 4.892 4.527 0.000 0.000 0.316 228 F C -1.580 174.234 175.800 0.023 0.000 1.089 228 F CA -1.925 56.083 58.000 0.014 0.000 0.915 228 F CB 0.956 39.996 39.000 0.066 0.000 1.186 228 F HN -0.306 nan 8.300 nan 0.000 0.456 229 P HA -0.053 nan 4.420 nan 0.000 0.221 229 P C -0.097 177.286 177.300 0.138 0.000 1.150 229 P CA 1.101 64.276 63.100 0.125 0.000 0.800 229 P CB 0.739 32.490 31.700 0.085 0.000 0.787 230 V N 0.537 120.568 119.914 0.194 0.000 2.524 230 V HA 0.301 4.421 4.120 0.000 0.000 0.297 230 V C -0.358 175.908 176.094 0.286 0.000 1.035 230 V CA -0.706 61.711 62.300 0.196 0.000 0.867 230 V CB 2.712 34.604 31.823 0.115 0.000 1.004 230 V HN -0.294 nan 8.190 nan 0.000 0.426 231 V N 3.481 123.543 119.914 0.247 0.000 2.709 231 V HA 0.964 5.084 4.120 0.000 0.000 0.308 231 V C -0.049 176.162 176.094 0.195 0.000 1.062 231 V CA -0.343 62.068 62.300 0.185 0.000 0.901 231 V CB 1.971 33.881 31.823 0.145 0.000 1.003 231 V HN 1.052 nan 8.190 nan 0.000 0.425 232 A N 3.738 126.630 122.820 0.120 0.000 2.515 232 A HA 0.839 5.159 4.320 0.000 0.000 0.298 232 A C -2.000 175.712 177.584 0.212 0.000 1.059 232 A CA -0.563 51.599 52.037 0.210 0.000 0.698 232 A CB 1.687 20.891 19.000 0.340 0.000 1.289 232 A HN 0.955 nan 8.150 nan 0.000 0.404 233 Y N 1.319 121.711 120.300 0.153 0.000 2.352 233 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 233 Y C 0.018 175.918 175.900 0.001 0.000 0.992 233 Y CA -0.030 58.110 58.100 0.067 0.000 1.100 233 Y CB 1.426 39.912 38.460 0.043 0.000 1.192 233 Y HN 1.080 nan 8.280 nan 0.000 0.458 234 A N 5.348 127.778 122.820 -0.651 0.000 2.435 234 A HA 0.811 5.132 4.320 0.000 0.000 0.296 234 A C -2.045 175.214 177.584 -0.542 0.000 1.147 234 A CA -0.610 50.994 52.037 -0.721 0.000 0.775 234 A CB 1.187 19.405 19.000 -1.303 0.000 1.340 234 A HN 0.967 nan 8.150 nan 0.000 0.427 235 Y N -1.794 118.288 120.300 -0.363 0.000 2.588 235 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 235 Y C -0.436 175.502 175.900 0.064 0.000 1.065 235 Y CA -1.225 56.770 58.100 -0.174 0.000 1.038 235 Y CB 0.831 39.233 38.460 -0.097 0.000 1.297 235 Y HN 1.242 nan 8.280 nan 0.000 0.467 236 C N 0.039 119.369 119.300 0.051 0.000 3.044 236 C HA 0.941 5.401 4.460 0.000 0.000 0.315 236 C C -0.016 175.045 174.990 0.119 0.000 1.320 236 C CA -0.174 58.849 59.018 0.008 0.000 1.582 236 C CB 1.352 29.040 27.740 -0.086 0.000 2.039 236 C HN 1.205 nan 8.230 nan 0.000 0.466 237 T N -0.334 114.312 114.554 0.154 0.000 2.907 237 T HA 0.707 5.057 4.350 0.000 0.000 0.284 237 T C -0.672 174.034 174.700 0.011 0.000 1.004 237 T CA -0.416 61.778 62.100 0.157 0.000 1.063 237 T CB 1.193 70.194 68.868 0.221 0.000 0.992 237 T HN 1.668 nan 8.240 nan 0.000 0.483 238 I N 3.227 123.784 120.570 -0.021 0.000 2.651 238 I HA 0.298 4.469 4.170 0.000 0.000 0.277 238 I C -2.678 173.362 176.117 -0.128 0.000 1.290 238 I CA -1.990 59.217 61.300 -0.156 0.000 1.120 238 I CB 2.175 39.996 38.000 -0.298 0.000 1.373 238 I HN 0.371 nan 8.210 nan 0.000 0.452 239 P HA -0.148 nan 4.420 nan 0.000 0.217 239 P C 1.152 178.373 177.300 -0.131 0.000 1.148 239 P CA 1.910 64.988 63.100 -0.036 0.000 0.834 239 P CB -0.011 31.741 31.700 0.088 0.000 0.783 240 T N -6.671 107.744 114.554 -0.231 0.000 3.145 240 T HA 0.117 4.467 4.350 0.000 0.000 0.255 240 T C 0.236 174.808 174.700 -0.213 0.000 1.039 240 T CA -0.305 61.633 62.100 -0.271 0.000 0.928 240 T CB -0.601 68.055 68.868 -0.352 0.000 1.029 240 T HN -0.159 nan 8.240 nan 0.000 0.554 241 Y N 1.846 122.031 120.300 -0.192 0.000 2.335 241 Y HA 0.515 5.065 4.550 0.000 0.000 0.323 241 Y C -2.394 173.314 175.900 -0.320 0.000 1.224 241 Y CA -3.641 54.301 58.100 -0.262 0.000 1.241 241 Y CB 0.225 38.545 38.460 -0.233 0.000 1.235 241 Y HN -0.018 nan 8.280 nan 0.000 0.492 242 P HA -0.002 nan 4.420 nan 0.000 0.262 242 P C 0.248 177.406 177.300 -0.237 0.000 1.182 242 P CA 1.175 63.956 63.100 -0.530 0.000 0.761 242 P CB 0.477 31.480 31.700 -1.161 0.000 0.795 243 S N 2.042 117.631 115.700 -0.185 0.000 3.127 243 S HA -0.203 4.268 4.470 0.000 0.000 0.281 243 S C 1.258 175.791 174.600 -0.113 0.000 1.293 243 S CA 1.476 59.592 58.200 -0.140 0.000 1.156 243 S CB -2.057 61.094 63.200 -0.082 0.000 1.389 243 S HN 1.077 nan 8.310 nan 0.000 0.672 244 G N 0.403 109.160 108.800 -0.071 0.000 2.136 244 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 244 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 244 G C -0.345 174.581 174.900 0.043 0.000 0.989 244 G CA 1.183 46.264 45.100 -0.031 0.000 0.682 244 G HN 1.371 nan 8.290 nan 0.000 0.522 245 Q N -1.616 118.239 119.800 0.093 0.000 2.633 245 Q HA 0.833 5.173 4.340 0.000 0.000 0.289 245 Q C -1.267 174.835 176.000 0.170 0.000 0.940 245 Q CA -1.207 54.704 55.803 0.179 0.000 0.785 245 Q CB 1.831 30.753 28.738 0.306 0.000 1.467 245 Q HN 0.768 nan 8.270 nan 0.000 0.401 246 I N -0.282 120.376 120.570 0.148 0.000 3.006 246 I HA 0.779 4.949 4.170 0.000 0.000 0.306 246 I C -0.919 175.067 176.117 -0.218 0.000 1.250 246 I CA -0.736 60.560 61.300 -0.005 0.000 0.996 246 I CB 2.460 40.426 38.000 -0.056 0.000 1.261 246 I HN 0.878 nan 8.210 nan 0.000 0.442 247 G N 2.974 111.576 108.800 -0.329 0.000 2.597 247 G HA2 0.716 4.677 3.960 0.000 0.000 0.317 247 G HA3 0.716 4.677 3.960 0.000 0.000 0.317 247 G C -1.823 172.460 174.900 -1.029 0.000 1.230 247 G CA -0.384 44.316 45.100 -0.667 0.000 0.996 247 G HN 0.326 nan 8.290 nan 0.000 0.490 248 F N -0.137 119.538 119.950 -0.458 0.000 2.547 248 F HA 0.484 5.011 4.527 0.000 0.000 0.316 248 F C 0.128 175.794 175.800 -0.224 0.000 1.121 248 F CA -1.008 56.831 58.000 -0.270 0.000 0.911 248 F CB 2.438 41.242 39.000 -0.328 0.000 1.179 248 F HN -0.012 nan 8.300 nan 0.000 0.443 249 M N 4.565 124.241 119.600 0.126 0.000 2.188 249 M HA 0.444 4.925 4.480 0.000 0.000 0.357 249 M C -0.941 175.354 176.300 -0.008 0.000 1.204 249 M CA -0.284 55.089 55.300 0.121 0.000 1.095 249 M CB 1.176 33.905 32.600 0.216 0.000 1.604 249 M HN 0.514 nan 8.290 nan 0.000 0.464 250 L N 3.221 124.336 121.223 -0.181 0.000 2.356 250 L HA 0.552 4.893 4.340 0.000 0.000 0.277 250 L C -1.042 175.560 176.870 -0.447 0.000 0.996 250 L CA -0.355 54.167 54.840 -0.529 0.000 0.822 250 L CB 2.080 43.413 42.059 -1.210 0.000 1.256 250 L HN 0.719 nan 8.230 nan 0.000 0.413 251 C N 1.341 120.481 119.300 -0.266 0.000 2.547 251 C HA 0.729 5.189 4.460 0.000 0.000 0.313 251 C C 0.070 175.069 174.990 0.015 0.000 1.191 251 C CA -0.731 58.123 59.018 -0.274 0.000 1.474 251 C CB 1.828 28.912 27.740 -1.093 0.000 2.081 251 C HN 0.775 nan 8.230 nan 0.000 0.476 252 S N 0.735 116.542 115.700 0.178 0.000 2.513 252 S HA 0.429 4.900 4.470 0.000 0.000 0.299 252 S C 0.492 175.248 174.600 0.259 0.000 1.087 252 S CA -0.584 57.720 58.200 0.172 0.000 1.012 252 S CB 0.976 64.180 63.200 0.007 0.000 1.044 252 S HN 0.757 nan 8.310 nan 0.000 0.485 253 K N 1.676 122.240 120.400 0.274 0.000 2.418 253 K HA 0.088 4.408 4.320 0.000 0.000 0.195 253 K C 0.251 176.919 176.600 0.113 0.000 1.035 253 K CA 0.138 56.581 56.287 0.260 0.000 1.003 253 K CB -0.020 32.614 32.500 0.223 0.000 0.793 253 K HN 0.372 nan 8.250 nan 0.000 0.494 254 N N 1.902 120.631 118.700 0.048 0.000 2.406 254 N HA 0.049 4.790 4.740 0.000 0.000 0.251 254 N C -1.905 173.586 175.510 -0.032 0.000 1.069 254 N CA -2.234 50.802 53.050 -0.022 0.000 0.947 254 N CB 1.205 39.636 38.487 -0.093 0.000 1.111 254 N HN -0.126 nan 8.380 nan 0.000 0.497 255 P HA -0.044 nan 4.420 nan 0.000 0.225 255 P C 0.457 177.730 177.300 -0.045 0.000 1.148 255 P CA 0.836 63.929 63.100 -0.012 0.000 0.779 255 P CB 0.413 32.111 31.700 -0.004 0.000 0.780 256 S N -1.260 114.397 115.700 -0.070 0.000 2.528 256 S HA 0.020 4.491 4.470 0.000 0.000 0.219 256 S C 0.837 175.351 174.600 -0.144 0.000 0.985 256 S CA 0.295 58.440 58.200 -0.091 0.000 0.914 256 S CB -0.793 62.358 63.200 -0.082 0.000 0.776 256 S HN 0.218 nan 8.310 nan 0.000 0.526 257 T N 4.176 118.609 114.554 -0.202 0.000 2.871 257 T HA 0.010 4.361 4.350 0.000 0.000 0.296 257 T C 0.109 174.607 174.700 -0.336 0.000 0.998 257 T CA 0.206 62.099 62.100 -0.346 0.000 1.162 257 T CB -0.026 68.508 68.868 -0.557 0.000 0.947 257 T HN 0.132 nan 8.240 nan 0.000 0.536 258 N N 2.704 121.221 118.700 -0.304 0.000 2.621 258 N HA 0.215 4.955 4.740 0.000 0.000 0.237 258 N C 0.351 175.713 175.510 -0.247 0.000 0.997 258 N CA -0.895 52.022 53.050 -0.223 0.000 0.918 258 N CB 0.013 38.415 38.487 -0.141 0.000 1.122 258 N HN 0.359 nan 8.380 nan 0.000 0.510 259 F N 1.629 121.488 119.950 -0.153 0.000 2.202 259 F HA -0.124 4.403 4.527 0.000 0.000 0.301 259 F C 2.031 177.510 175.800 -0.535 0.000 1.082 259 F CA 1.084 58.956 58.000 -0.215 0.000 1.313 259 F CB 0.031 38.932 39.000 -0.165 0.000 1.024 259 F HN 0.506 nan 8.300 nan 0.000 0.495 260 Q N -0.311 119.180 119.800 -0.516 0.000 2.172 260 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 260 Q C 0.589 176.507 176.000 -0.137 0.000 0.964 260 Q CA 0.875 56.325 55.803 -0.589 0.000 0.855 260 Q CB -0.074 28.465 28.738 -0.331 0.000 0.918 260 Q HN 0.158 nan 8.270 nan 0.000 0.444 261 E N 1.220 121.351 120.200 -0.115 0.000 2.102 261 E HA 0.204 4.554 4.350 0.000 0.000 0.263 261 E C -2.553 173.952 176.600 -0.158 0.000 0.894 261 E CA -3.111 53.228 56.400 -0.101 0.000 0.746 261 E CB 0.801 30.453 29.700 -0.082 0.000 1.129 261 E HN -0.120 nan 8.360 nan 0.000 0.416 262 P HA -0.106 nan 4.420 nan 0.000 0.260 262 P C 0.830 178.041 177.300 -0.147 0.000 1.185 262 P CA 0.178 63.067 63.100 -0.352 0.000 0.763 262 P CB 1.192 32.601 31.700 -0.486 0.000 0.776 263 V N 3.445 123.300 119.914 -0.098 0.000 2.594 263 V HA -0.181 3.940 4.120 0.000 0.000 0.253 263 V C 1.151 177.226 176.094 -0.032 0.000 1.069 263 V CA 1.882 64.141 62.300 -0.069 0.000 1.082 263 V CB -0.400 31.373 31.823 -0.082 0.000 0.680 263 V HN 0.528 nan 8.190 nan 0.000 0.469 264 Q N 1.918 121.715 119.800 -0.005 0.000 2.626 264 Q HA 0.303 4.643 4.340 0.000 0.000 0.239 264 Q C -2.473 173.544 176.000 0.029 0.000 1.101 264 Q CA -1.926 53.895 55.803 0.030 0.000 0.918 264 Q CB 1.163 29.953 28.738 0.085 0.000 1.151 264 Q HN 0.430 nan 8.270 nan 0.000 0.531 265 P HA 0.035 nan 4.420 nan 0.000 0.271 265 P C -0.467 176.855 177.300 0.037 0.000 1.216 265 P CA 0.098 63.198 63.100 -0.000 0.000 0.776 265 P CB 0.988 32.675 31.700 -0.023 0.000 0.881 266 L N 2.606 123.870 121.223 0.068 0.000 2.292 266 L HA 0.296 4.636 4.340 0.000 0.000 0.284 266 L C 1.505 178.393 176.870 0.030 0.000 1.065 266 L CA -0.576 54.304 54.840 0.068 0.000 0.806 266 L CB 0.982 43.124 42.059 0.139 0.000 1.175 266 L HN 0.433 nan 8.230 nan 0.000 0.431 267 T N -1.190 113.372 114.554 0.015 0.000 2.828 267 T HA 0.027 4.377 4.350 0.000 0.000 0.290 267 T C 0.729 175.431 174.700 0.004 0.000 1.019 267 T CA -0.500 61.602 62.100 0.004 0.000 1.031 267 T CB 1.371 70.237 68.868 -0.002 0.000 1.001 267 T HN 0.591 nan 8.240 nan 0.000 0.531 268 Q N 0.558 120.357 119.800 -0.002 0.000 2.170 268 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 268 Q C 2.251 178.249 176.000 -0.004 0.000 0.976 268 Q CA 1.846 57.646 55.803 -0.004 0.000 0.858 268 Q CB -0.612 28.120 28.738 -0.009 0.000 0.907 268 Q HN 0.835 nan 8.270 nan 0.000 0.433 269 Q N -0.067 119.729 119.800 -0.006 0.000 2.077 269 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 269 Q C 2.145 178.138 176.000 -0.011 0.000 0.989 269 Q CA 2.142 57.939 55.803 -0.009 0.000 0.853 269 Q CB -0.216 28.516 28.738 -0.010 0.000 0.907 269 Q HN 0.526 nan 8.270 nan 0.000 0.418 270 Q N -0.387 119.407 119.800 -0.010 0.000 2.084 270 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 270 Q C 2.215 178.209 176.000 -0.009 0.000 0.978 270 Q CA 1.453 57.245 55.803 -0.019 0.000 0.844 270 Q CB -0.123 28.602 28.738 -0.022 0.000 0.898 270 Q HN 0.221 nan 8.270 nan 0.000 0.426 271 V N 1.033 120.957 119.914 0.016 0.000 2.287 271 V HA -0.330 3.790 4.120 0.000 0.000 0.248 271 V C 2.263 178.367 176.094 0.016 0.000 1.053 271 V CA 1.941 64.264 62.300 0.038 0.000 1.027 271 V CB -1.026 30.825 31.823 0.047 0.000 0.646 271 V HN 0.438 nan 8.190 nan 0.000 0.447 272 A N -0.867 121.954 122.820 0.001 0.000 1.865 272 A HA -0.298 4.022 4.320 0.000 0.000 0.217 272 A C 2.264 179.840 177.584 -0.014 0.000 1.191 272 A CA 2.060 54.091 52.037 -0.009 0.000 0.623 272 A CB -0.665 18.328 19.000 -0.012 0.000 0.826 272 A HN 0.508 nan 8.150 nan 0.000 0.444 273 Q N -0.340 119.450 119.800 -0.017 0.000 2.135 273 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 273 Q C 1.885 177.869 176.000 -0.026 0.000 0.981 273 Q CA 1.885 57.675 55.803 -0.023 0.000 0.856 273 Q CB -0.230 28.492 28.738 -0.027 0.000 0.902 273 Q HN 0.757 nan 8.270 nan 0.000 0.425 274 M N 0.074 119.658 119.600 -0.028 0.000 2.659 274 M HA -0.022 4.458 4.480 0.000 0.000 0.243 274 M C -0.100 176.195 176.300 -0.008 0.000 1.111 274 M CA 0.446 55.728 55.300 -0.029 0.000 1.070 274 M CB 0.180 32.752 32.600 -0.047 0.000 1.525 274 M HN 0.117 nan 8.290 nan 0.000 0.517 275 Q N 0.565 120.360 119.800 -0.009 0.000 2.475 275 Q HA -0.164 4.176 4.340 0.000 0.000 0.280 275 Q C -0.830 175.167 176.000 -0.004 0.000 1.234 275 Q CA 0.242 56.036 55.803 -0.015 0.000 0.873 275 Q CB -2.270 26.455 28.738 -0.022 0.000 1.256 275 Q HN 0.558 nan 8.270 nan 0.000 0.475 276 L N 0.130 121.370 121.223 0.029 0.000 2.416 276 L HA 0.070 4.410 4.340 0.000 0.000 0.272 276 L C 1.392 178.289 176.870 0.044 0.000 1.161 276 L CA 0.475 55.364 54.840 0.082 0.000 0.845 276 L CB 0.442 42.595 42.059 0.156 0.000 1.119 276 L HN 0.143 nan 8.230 nan 0.000 0.464 277 K N 1.775 122.212 120.400 0.061 0.000 2.380 277 K HA 0.051 4.371 4.320 0.000 0.000 0.198 277 K C 0.440 177.175 176.600 0.225 0.000 1.070 277 K CA 0.271 56.506 56.287 -0.086 0.000 1.040 277 K CB 0.724 32.809 32.500 -0.692 0.000 0.903 277 K HN 0.548 nan 8.250 nan 0.000 0.549 278 Y N -0.670 119.811 120.300 0.303 0.000 2.817 278 Y HA 0.155 4.705 4.550 0.000 0.000 0.257 278 Y C -0.023 175.989 175.900 0.186 0.000 1.055 278 Y CA -0.614 57.674 58.100 0.313 0.000 1.319 278 Y CB 0.480 39.157 38.460 0.362 0.000 1.481 278 Y HN -0.111 nan 8.280 nan 0.000 0.471 279 Y N 3.825 124.324 120.300 0.332 0.000 2.425 279 Y HA 0.293 4.843 4.550 0.001 0.000 0.331 279 Y C -0.325 175.637 175.900 0.103 0.000 1.157 279 Y CA 0.272 58.498 58.100 0.210 0.000 1.372 279 Y CB 0.203 38.774 38.460 0.184 0.000 1.253 279 Y HN 0.476 nan 8.280 nan 0.000 0.536 280 N N 0.170 118.552 118.700 -0.530 0.000 3.277 280 N HA 0.234 4.975 4.740 0.000 0.000 0.278 280 N C -0.466 174.661 175.510 -0.638 0.000 1.544 280 N CA -0.406 52.413 53.050 -0.386 0.000 0.869 280 N CB 0.784 39.187 38.487 -0.140 0.000 1.584 280 N HN 0.325 nan 8.380 nan 0.000 0.564 281 S N -0.825 114.711 115.700 -0.274 0.000 2.402 281 S HA -0.069 4.401 4.470 0.000 0.000 0.229 281 S C 0.573 175.104 174.600 -0.114 0.000 1.021 281 S CA 1.053 59.145 58.200 -0.180 0.000 0.974 281 S CB -0.455 62.698 63.200 -0.078 0.000 0.800 281 S HN 0.559 nan 8.310 nan 0.000 0.484 282 D N 1.173 121.508 120.400 -0.109 0.000 2.117 282 D HA -0.027 4.613 4.640 0.000 0.000 0.198 282 D C 2.091 178.357 176.300 -0.058 0.000 0.982 282 D CA 0.670 54.635 54.000 -0.059 0.000 0.828 282 D CB -0.494 40.270 40.800 -0.060 0.000 0.967 282 D HN 0.155 nan 8.370 nan 0.000 0.464 283 V N 1.540 121.367 119.914 -0.144 0.000 2.282 283 V HA -0.286 3.835 4.120 0.000 0.000 0.249 283 V C 2.440 178.493 176.094 -0.068 0.000 1.057 283 V CA 1.774 63.979 62.300 -0.158 0.000 1.032 283 V CB -0.660 31.006 31.823 -0.262 0.000 0.645 283 V HN 0.373 nan 8.190 nan 0.000 0.447 284 H N 1.023 119.950 119.070 -0.238 0.000 2.267 284 H HA -0.228 4.328 4.556 0.000 0.000 0.291 284 H C 2.595 178.070 175.328 0.245 0.000 1.094 284 H CA 2.741 58.806 56.048 0.029 0.000 1.227 284 H CB -0.115 29.663 29.762 0.026 0.000 1.351 284 H HN 0.367 nan 8.280 nan 0.000 0.483 285 R N 0.010 120.743 120.500 0.389 0.000 2.070 285 R HA -0.065 4.276 4.340 0.000 0.000 0.233 285 R C 2.701 179.187 176.300 0.311 0.000 1.137 285 R CA 1.309 57.615 56.100 0.342 0.000 0.945 285 R CB -0.459 29.932 30.300 0.152 0.000 0.845 285 R HN 0.351 nan 8.270 nan 0.000 0.430 286 A N 1.099 124.016 122.820 0.161 0.000 2.070 286 A HA -0.045 4.275 4.320 0.000 0.000 0.220 286 A C 2.244 179.877 177.584 0.082 0.000 1.159 286 A CA 1.444 53.548 52.037 0.111 0.000 0.656 286 A CB -0.503 18.520 19.000 0.038 0.000 0.800 286 A HN 0.416 nan 8.150 nan 0.000 0.453 287 A N -1.359 121.468 122.820 0.012 0.000 2.121 287 A HA 0.116 4.437 4.320 0.000 0.000 0.218 287 A C 1.527 178.964 177.584 -0.244 0.000 1.154 287 A CA 0.949 52.830 52.037 -0.260 0.000 0.679 287 A CB -0.648 18.131 19.000 -0.368 0.000 0.795 287 A HN 0.506 nan 8.150 nan 0.000 0.458 288 F N -0.784 119.219 119.950 0.089 0.000 2.765 288 F HA 0.172 4.699 4.527 0.000 0.000 0.302 288 F C 0.459 176.363 175.800 0.174 0.000 1.111 288 F CA -0.014 58.075 58.000 0.149 0.000 1.359 288 F CB 0.358 39.435 39.000 0.128 0.000 1.097 288 F HN -0.152 nan 8.300 nan 0.000 0.577 289 V N 3.814 123.918 119.914 0.316 0.000 2.372 289 V HA 0.157 4.277 4.120 0.000 0.000 0.261 289 V C 0.231 176.479 176.094 0.258 0.000 1.055 289 V CA -0.504 61.939 62.300 0.237 0.000 0.930 289 V CB 0.152 32.084 31.823 0.181 0.000 1.031 289 V HN 0.099 nan 8.190 nan 0.000 0.479 290 L N 6.418 127.726 121.223 0.141 0.000 2.375 290 L HA 0.525 4.865 4.340 0.000 0.000 0.268 290 L C -2.018 174.774 176.870 -0.130 0.000 1.058 290 L CA -2.011 52.815 54.840 -0.024 0.000 0.803 290 L CB 0.923 42.911 42.059 -0.118 0.000 1.212 290 L HN 0.364 nan 8.230 nan 0.000 0.451 291 P HA -0.054 nan 4.420 nan 0.000 0.266 291 P C 0.338 177.428 177.300 -0.349 0.000 1.193 291 P CA 0.011 62.925 63.100 -0.309 0.000 0.770 291 P CB 0.609 31.989 31.700 -0.532 0.000 0.836 292 E N 2.591 122.708 120.200 -0.139 0.000 2.114 292 E HA -0.250 4.100 4.350 0.000 0.000 0.199 292 E C 1.495 178.028 176.600 -0.112 0.000 1.008 292 E CA 1.950 58.302 56.400 -0.080 0.000 0.810 292 E CB -0.901 28.804 29.700 0.009 0.000 0.739 292 E HN 0.578 nan 8.360 nan 0.000 0.456 293 F N -0.479 119.386 119.950 -0.141 0.000 2.161 293 F HA 0.004 4.531 4.527 0.000 0.000 0.300 293 F C 2.073 177.767 175.800 -0.177 0.000 1.089 293 F CA 1.289 59.189 58.000 -0.167 0.000 1.282 293 F CB -1.022 37.841 39.000 -0.228 0.000 1.010 293 F HN 0.086 nan 8.300 nan 0.000 0.485 294 A N 1.179 123.420 122.820 -0.965 0.000 1.874 294 A HA -0.032 4.288 4.320 0.000 0.000 0.214 294 A C 2.488 179.867 177.584 -0.343 0.000 1.189 294 A CA 1.065 52.679 52.037 -0.705 0.000 0.615 294 A CB -0.887 17.542 19.000 -0.952 0.000 0.830 294 A HN 0.434 nan 8.150 nan 0.000 0.443 295 R N 0.260 120.591 120.500 -0.282 0.000 2.096 295 R HA -0.230 4.111 4.340 0.000 0.000 0.240 295 R C 2.230 178.482 176.300 -0.080 0.000 1.139 295 R CA 2.227 58.253 56.100 -0.124 0.000 0.952 295 R CB -0.349 29.904 30.300 -0.077 0.000 0.854 295 R HN 0.539 nan 8.270 nan 0.000 0.436 296 K N -0.259 120.097 120.400 -0.074 0.000 2.032 296 K HA -0.135 4.185 4.320 0.000 0.000 0.209 296 K C 1.970 178.552 176.600 -0.030 0.000 1.048 296 K CA 1.642 57.910 56.287 -0.032 0.000 0.927 296 K CB -0.224 32.271 32.500 -0.009 0.000 0.712 296 K HN 0.281 nan 8.250 nan 0.000 0.441 297 A N 0.820 123.613 122.820 -0.046 0.000 1.933 297 A HA -0.089 4.231 4.320 0.000 0.000 0.218 297 A C 1.985 179.541 177.584 -0.047 0.000 1.175 297 A CA 1.298 53.312 52.037 -0.039 0.000 0.628 297 A CB -0.409 18.566 19.000 -0.043 0.000 0.814 297 A HN 0.341 nan 8.150 nan 0.000 0.444 298 L N -1.047 120.137 121.223 -0.065 0.000 2.416 298 L HA 0.117 4.457 4.340 0.000 0.000 0.216 298 L C 0.450 177.316 176.870 -0.008 0.000 1.098 298 L CA 0.014 54.827 54.840 -0.046 0.000 0.840 298 L CB -0.353 41.665 42.059 -0.068 0.000 0.981 298 L HN 0.333 nan 8.230 nan 0.000 0.462 299 N N 0.000 118.696 118.700 -0.006 0.000 1.763 299 N HA 0.000 4.740 4.740 0.000 0.000 0.220 299 N CA 0.000 53.056 53.050 0.010 0.000 0.885 299 N CB 0.000 38.497 38.487 0.016 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667