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 2obn_1_D DATA FIRST_RESID 2 DATA SEQUENCE RLPLNQRVAI LLHEGTTGTI GKTGLALLRY SEAPIVAVID RNCAGQSLRE DATA SEQUENCE ITGIYRYVPI VKSVEAALEY KPQVLVIGIA PXGGGIPDDY WIELKTALQA DATA SEQUENCE GXSLVNGLHT PLANIPDLNA LLQPGQLIWD VRKEPANLDV ASGAARTLPC DATA SEQUENCE RRVLTVGTDX AIGKXSTSLE LHWAAKLRGW RSKFLATGQT GVXLEGDGVA DATA SEQUENCE LDAVRVDFAA GAVEQXVXRY GKNYDILHIE GQGSLLHPGS TATLPLIRGS DATA SEQUENCE QPTQLVLVHR AGQTHNGNNP HVPIPPLPEV IRLYETVASG GGAFGTVPVV DATA SEQUENCE GIALNTAHLD EYAAKEAIAH TIAETGLPCT DVVRFGADVL LDAVXQN 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.198 176.300 -0.170 0.000 0.893 2 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 2 R CB 0.000 nan 30.300 nan 0.000 0.687 3 L N 3.795 124.871 121.223 -0.245 0.000 2.265 3 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 3 L C -2.253 174.545 176.870 -0.120 0.000 1.033 3 L CA -1.964 52.784 54.840 -0.154 0.000 0.814 3 L CB 1.816 43.791 42.059 -0.140 0.000 1.203 3 L HN 0.279 nan 8.230 nan 0.000 0.423 4 P HA 0.038 nan 4.420 nan 0.000 0.268 4 P C 0.799 178.089 177.300 -0.018 0.000 1.205 4 P CA -0.243 62.835 63.100 -0.037 0.000 0.771 4 P CB 0.767 32.457 31.700 -0.017 0.000 0.858 5 L N 1.308 122.528 121.223 -0.005 0.000 2.478 5 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 5 L C 1.901 178.787 176.870 0.028 0.000 1.140 5 L CA 1.905 56.758 54.840 0.022 0.000 0.842 5 L CB -2.343 39.736 42.059 0.033 0.000 0.953 5 L HN 0.617 nan 8.230 nan 0.000 0.452 6 N N -0.791 117.920 118.700 0.019 0.000 2.461 6 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 6 N C 1.040 176.562 175.510 0.020 0.000 1.134 6 N CA 0.294 53.356 53.050 0.020 0.000 0.878 6 N CB -0.320 38.176 38.487 0.016 0.000 0.972 6 N HN 0.886 nan 8.380 nan 0.000 0.456 7 Q N 0.011 119.825 119.800 0.022 0.000 2.354 7 Q HA 0.233 4.572 4.340 -0.000 0.000 0.244 7 Q C -0.370 175.646 176.000 0.027 0.000 0.969 7 Q CA -0.473 55.344 55.803 0.024 0.000 0.885 7 Q CB 1.111 29.864 28.738 0.025 0.000 1.241 7 Q HN 0.490 nan 8.270 nan 0.000 0.461 8 R N 0.850 121.366 120.500 0.027 0.000 2.351 8 R HA 0.177 4.516 4.340 -0.000 0.000 0.318 8 R C -0.644 175.671 176.300 0.024 0.000 1.055 8 R CA -0.184 55.932 56.100 0.026 0.000 0.968 8 R CB 0.277 30.597 30.300 0.032 0.000 0.974 8 R HN 0.265 nan 8.270 nan 0.000 0.439 9 V N 2.507 122.430 119.914 0.015 0.000 2.481 9 V HA 0.555 4.674 4.120 -0.000 0.000 0.286 9 V C 0.131 176.218 176.094 -0.012 0.000 1.042 9 V CA -0.696 61.609 62.300 0.008 0.000 0.928 9 V CB 1.660 33.488 31.823 0.008 0.000 0.986 9 V HN 0.873 nan 8.190 nan 0.000 0.462 10 A N 5.987 128.799 122.820 -0.014 0.000 2.330 10 A HA 0.833 5.152 4.320 -0.000 0.000 0.313 10 A C -0.752 176.798 177.584 -0.056 0.000 1.124 10 A CA -0.517 51.499 52.037 -0.035 0.000 0.774 10 A CB 0.648 19.640 19.000 -0.015 0.000 1.198 10 A HN 0.756 nan 8.150 nan 0.000 0.465 11 I N 2.754 123.271 120.570 -0.088 0.000 2.321 11 I HA 0.211 4.380 4.170 -0.000 0.000 0.291 11 I C -0.455 175.567 176.117 -0.158 0.000 0.998 11 I CA -0.737 60.499 61.300 -0.106 0.000 1.227 11 I CB 1.628 39.566 38.000 -0.103 0.000 1.368 11 I HN 0.580 nan 8.210 nan 0.000 0.466 12 L N 7.979 129.098 121.223 -0.173 0.000 2.407 12 L HA 0.175 4.515 4.340 -0.000 0.000 0.282 12 L C -0.137 176.575 176.870 -0.264 0.000 1.110 12 L CA 0.384 55.070 54.840 -0.257 0.000 0.863 12 L CB 0.455 42.368 42.059 -0.244 0.000 1.207 12 L HN 0.550 nan 8.230 nan 0.000 0.454 13 L N 4.937 125.964 121.223 -0.327 0.000 3.366 13 L HA 0.328 4.667 4.340 -0.000 0.000 0.304 13 L C -0.094 176.667 176.870 -0.182 0.000 1.292 13 L CA -0.261 54.450 54.840 -0.215 0.000 1.012 13 L CB -0.603 41.354 42.059 -0.171 0.000 1.414 13 L HN 0.537 nan 8.230 nan 0.000 0.603 14 H N 1.694 120.697 119.070 -0.112 0.000 3.125 14 H HA 0.018 4.574 4.556 -0.000 0.000 0.310 14 H C 0.521 175.825 175.328 -0.041 0.000 0.980 14 H CA 1.236 57.239 56.048 -0.076 0.000 1.422 14 H CB 0.467 30.177 29.762 -0.087 0.000 1.432 14 H HN 0.355 nan 8.280 nan 0.000 0.577 15 E N 1.086 121.346 120.200 0.101 0.000 3.799 15 E HA -0.223 4.126 4.350 -0.000 0.000 0.320 15 E C 1.252 177.869 176.600 0.029 0.000 0.760 15 E CA 0.867 57.302 56.400 0.058 0.000 1.153 15 E CB -1.224 28.516 29.700 0.067 0.000 1.589 15 E HN 0.868 nan 8.360 nan 0.000 0.448 16 G N -0.455 108.350 108.800 0.008 0.000 2.939 16 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 16 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 16 G C 1.228 176.113 174.900 -0.025 0.000 1.125 16 G CA 0.710 45.805 45.100 -0.007 0.000 0.766 16 G HN 0.186 nan 8.290 nan 0.000 0.541 17 T N 0.934 115.465 114.554 -0.038 0.000 2.821 17 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 17 T C 2.374 177.053 174.700 -0.035 0.000 1.046 17 T CA 1.954 64.024 62.100 -0.049 0.000 1.139 17 T CB -0.138 68.691 68.868 -0.064 0.000 0.871 17 T HN 0.478 nan 8.240 nan 0.000 0.454 18 T N -1.741 112.800 114.554 -0.022 0.000 3.058 18 T HA 0.466 4.815 4.350 -0.000 0.000 0.278 18 T C 1.163 175.859 174.700 -0.006 0.000 0.974 18 T CA 0.027 62.118 62.100 -0.015 0.000 0.893 18 T CB 0.407 69.266 68.868 -0.014 0.000 1.138 18 T HN 0.307 nan 8.240 nan 0.000 0.529 19 G N 1.836 110.635 108.800 -0.002 0.000 2.829 19 G HA2 0.429 4.388 3.960 -0.000 0.000 0.173 19 G HA3 0.429 4.388 3.960 -0.000 0.000 0.173 19 G C 0.911 175.814 174.900 0.006 0.000 1.476 19 G CA 0.413 45.517 45.100 0.006 0.000 1.072 19 G HN 0.402 nan 8.290 nan 0.000 0.577 20 T N -2.189 112.372 114.554 0.011 0.000 3.004 20 T HA 0.140 4.490 4.350 -0.000 0.000 0.266 20 T C 1.958 176.667 174.700 0.016 0.000 0.986 20 T CA 0.582 62.689 62.100 0.012 0.000 0.902 20 T CB -0.120 68.757 68.868 0.014 0.000 1.118 20 T HN 0.528 nan 8.240 nan 0.000 0.522 21 I N -1.275 119.308 120.570 0.022 0.000 3.793 21 I HA 0.519 4.689 4.170 -0.000 0.000 0.315 21 I C 1.636 177.765 176.117 0.020 0.000 1.275 21 I CA -0.181 61.137 61.300 0.030 0.000 1.214 21 I CB -0.148 37.882 38.000 0.051 0.000 1.018 21 I HN 0.163 nan 8.210 nan 0.000 0.439 22 G N 1.257 110.059 108.800 0.005 0.000 3.518 22 G HA2 0.039 3.998 3.960 -0.000 0.000 0.273 22 G HA3 0.039 3.998 3.960 -0.000 0.000 0.273 22 G C 1.124 176.014 174.900 -0.016 0.000 1.199 22 G CA -0.321 44.771 45.100 -0.013 0.000 0.899 22 G HN 0.171 nan 8.290 nan 0.000 0.533 23 K N 0.324 120.721 120.400 -0.005 0.000 2.089 23 K HA -0.129 4.190 4.320 -0.000 0.000 0.210 23 K C 2.552 179.151 176.600 -0.003 0.000 1.048 23 K CA 2.143 58.430 56.287 -0.001 0.000 0.926 23 K CB -0.318 32.187 32.500 0.008 0.000 0.714 23 K HN 0.234 nan 8.250 nan 0.000 0.448 24 T N -0.810 113.738 114.554 -0.009 0.000 2.643 24 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 24 T C 1.775 176.463 174.700 -0.019 0.000 1.045 24 T CA 1.548 63.640 62.100 -0.014 0.000 1.155 24 T CB -0.837 68.013 68.868 -0.031 0.000 0.863 24 T HN 0.497 nan 8.240 nan 0.000 0.420 25 G N 1.268 110.046 108.800 -0.037 0.000 2.418 25 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.217 25 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.217 25 G C 1.529 176.398 174.900 -0.052 0.000 1.158 25 G CA 0.534 45.603 45.100 -0.051 0.000 0.771 25 G HN 0.439 nan 8.290 nan 0.000 0.545 26 L N 0.634 121.826 121.223 -0.051 0.000 2.083 26 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 26 L C 3.388 180.210 176.870 -0.079 0.000 1.083 26 L CA 0.918 55.719 54.840 -0.066 0.000 0.752 26 L CB -0.356 41.670 42.059 -0.055 0.000 0.899 26 L HN 0.314 nan 8.230 nan 0.000 0.433 27 A N 0.105 122.903 122.820 -0.036 0.000 1.930 27 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 27 A C 2.248 179.848 177.584 0.025 0.000 1.175 27 A CA 1.294 53.334 52.037 0.005 0.000 0.627 27 A CB -0.577 18.482 19.000 0.097 0.000 0.815 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 L N -0.785 120.450 121.223 0.020 0.000 2.056 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 28 L C 2.516 179.378 176.870 -0.013 0.000 1.078 28 L CA 1.018 55.876 54.840 0.030 0.000 0.749 28 L CB -0.535 41.531 42.059 0.012 0.000 0.901 28 L HN 0.354 nan 8.230 nan 0.000 0.433 29 L N -0.589 120.599 121.223 -0.059 0.000 2.131 29 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 29 L C 2.794 179.595 176.870 -0.115 0.000 1.092 29 L CA 1.121 55.911 54.840 -0.083 0.000 0.759 29 L CB -0.424 41.577 42.059 -0.097 0.000 0.903 29 L HN 0.239 nan 8.230 nan 0.000 0.435 30 R N -1.090 119.292 120.500 -0.198 0.000 2.093 30 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 30 R C 1.558 177.628 176.300 -0.383 0.000 1.101 30 R CA 1.340 57.213 56.100 -0.379 0.000 0.979 30 R CB 0.140 30.055 30.300 -0.642 0.000 0.877 30 R HN 0.271 nan 8.270 nan 0.000 0.441 31 Y N -1.345 118.971 120.300 0.026 0.000 2.430 31 Y HA 0.307 4.856 4.550 -0.000 0.000 0.254 31 Y C 0.571 176.494 175.900 0.038 0.000 1.088 31 Y CA -0.429 57.705 58.100 0.056 0.000 1.267 31 Y CB 0.323 38.852 38.460 0.114 0.000 1.204 31 Y HN -0.123 nan 8.280 nan 0.000 0.515 32 S N 1.322 117.112 115.700 0.150 0.000 2.549 32 S HA 0.037 4.507 4.470 -0.000 0.000 0.279 32 S C 0.902 175.538 174.600 0.059 0.000 1.321 32 S CA -0.194 58.067 58.200 0.103 0.000 1.054 32 S CB 0.538 63.779 63.200 0.069 0.000 0.899 32 S HN 0.439 nan 8.310 nan 0.000 0.497 33 E N 2.551 122.785 120.200 0.057 0.000 2.463 33 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 33 E C 0.527 177.142 176.600 0.026 0.000 1.041 33 E CA -0.237 56.179 56.400 0.027 0.000 0.879 33 E CB 0.379 30.093 29.700 0.024 0.000 0.997 33 E HN 0.660 nan 8.360 nan 0.000 0.478 34 A N 3.229 126.070 122.820 0.035 0.000 2.386 34 A HA 0.263 4.583 4.320 -0.000 0.000 0.248 34 A C -2.202 175.392 177.584 0.016 0.000 1.082 34 A CA -1.221 50.834 52.037 0.030 0.000 0.789 34 A CB -0.132 18.893 19.000 0.041 0.000 1.025 34 A HN -0.103 nan 8.150 nan 0.000 0.490 35 P HA 0.262 nan 4.420 nan 0.000 0.279 35 P C -0.883 176.415 177.300 -0.004 0.000 1.318 35 P CA 0.424 63.527 63.100 0.006 0.000 0.819 35 P CB 0.070 31.778 31.700 0.013 0.000 0.927 36 I N 4.346 124.903 120.570 -0.022 0.000 2.301 36 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 36 I C 1.707 177.778 176.117 -0.077 0.000 1.046 36 I CA -0.529 60.743 61.300 -0.047 0.000 1.282 36 I CB 1.522 39.485 38.000 -0.061 0.000 1.409 36 I HN 0.157 nan 8.210 nan 0.000 0.484 37 V N 3.051 122.922 119.914 -0.071 0.000 3.590 37 V HA 0.564 4.684 4.120 -0.000 0.000 0.265 37 V C 0.686 176.649 176.094 -0.218 0.000 1.239 37 V CA 0.367 62.607 62.300 -0.099 0.000 1.117 37 V CB -0.081 31.745 31.823 0.006 0.000 0.818 37 V HN 0.712 nan 8.190 nan 0.000 0.451 38 A N -0.610 122.105 122.820 -0.175 0.000 2.594 38 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 38 A C -1.279 176.206 177.584 -0.164 0.000 1.061 38 A CA -0.348 51.565 52.037 -0.207 0.000 0.689 38 A CB 1.889 20.843 19.000 -0.076 0.000 1.280 38 A HN 0.299 nan 8.150 nan 0.000 0.406 39 V N 2.429 122.229 119.914 -0.189 0.000 2.495 39 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 39 V C -0.522 175.468 176.094 -0.173 0.000 1.031 39 V CA -0.248 61.947 62.300 -0.175 0.000 0.871 39 V CB 1.536 33.249 31.823 -0.182 0.000 0.988 39 V HN 0.678 nan 8.190 nan 0.000 0.432 40 I N 4.576 125.014 120.570 -0.221 0.000 2.359 40 I HA 0.503 4.673 4.170 -0.000 0.000 0.284 40 I C -0.892 174.935 176.117 -0.484 0.000 1.018 40 I CA 0.016 61.140 61.300 -0.294 0.000 1.173 40 I CB 1.291 39.101 38.000 -0.316 0.000 1.326 40 I HN 0.523 nan 8.210 nan 0.000 0.462 41 D N 5.479 125.705 120.400 -0.290 0.000 2.764 41 D HA 0.245 4.885 4.640 -0.000 0.000 0.227 41 D C 0.757 177.088 176.300 0.053 0.000 1.347 41 D CA -0.544 53.358 54.000 -0.164 0.000 0.953 41 D CB 1.571 42.301 40.800 -0.116 0.000 1.476 41 D HN 0.336 nan 8.370 nan 0.000 0.585 42 R N 1.895 122.560 120.500 0.275 0.000 2.091 42 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 42 R C 1.052 177.398 176.300 0.075 0.000 1.136 42 R CA 1.218 57.414 56.100 0.159 0.000 0.959 42 R CB -0.001 30.371 30.300 0.120 0.000 0.856 42 R HN 0.373 nan 8.270 nan 0.000 0.437 43 N N -0.543 118.198 118.700 0.068 0.000 2.512 43 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 43 N C 0.870 176.388 175.510 0.013 0.000 1.073 43 N CA 0.815 53.885 53.050 0.033 0.000 0.911 43 N CB 0.087 38.592 38.487 0.030 0.000 0.964 43 N HN 0.245 nan 8.380 nan 0.000 0.447 44 C N -0.410 118.893 119.300 0.004 0.000 3.559 44 C HA 0.478 4.938 4.460 -0.000 0.000 0.314 44 C C 0.950 175.928 174.990 -0.020 0.000 1.419 44 C CA -1.197 57.811 59.018 -0.017 0.000 1.775 44 C CB -0.890 26.827 27.740 -0.039 0.000 2.430 44 C HN 0.339 nan 8.230 nan 0.000 0.686 45 A N 0.895 123.711 122.820 -0.007 0.000 2.583 45 A HA 0.373 4.692 4.320 -0.000 0.000 0.249 45 A C 1.508 179.091 177.584 -0.002 0.000 1.035 45 A CA 1.654 53.689 52.037 -0.004 0.000 0.777 45 A CB -0.722 18.288 19.000 0.018 0.000 0.942 45 A HN 1.624 nan 8.150 nan 0.000 0.516 46 G N 1.676 110.472 108.800 -0.007 0.000 2.258 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 46 G C 0.312 175.207 174.900 -0.007 0.000 1.006 46 G CA 0.467 45.569 45.100 0.004 0.000 0.620 46 G HN 0.959 nan 8.290 nan 0.000 0.511 47 Q N 0.527 120.313 119.800 -0.024 0.000 2.396 47 Q HA 0.553 4.892 4.340 -0.000 0.000 0.221 47 Q C 0.416 176.388 176.000 -0.047 0.000 1.025 47 Q CA 0.306 56.092 55.803 -0.029 0.000 0.946 47 Q CB 1.093 29.812 28.738 -0.032 0.000 1.224 47 Q HN 0.260 nan 8.270 nan 0.000 0.539 48 S N 0.796 116.471 115.700 -0.041 0.000 2.448 48 S HA 0.048 4.518 4.470 -0.000 0.000 0.279 48 S C 0.763 175.312 174.600 -0.085 0.000 1.195 48 S CA -0.538 57.631 58.200 -0.052 0.000 1.051 48 S CB 0.295 63.471 63.200 -0.040 0.000 0.948 48 S HN 0.597 nan 8.310 nan 0.000 0.493 49 L N 6.161 127.312 121.223 -0.120 0.000 2.043 49 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 49 L C 2.789 179.594 176.870 -0.109 0.000 1.075 49 L CA 2.249 57.015 54.840 -0.124 0.000 0.752 49 L CB -0.899 41.063 42.059 -0.161 0.000 0.891 49 L HN 0.670 nan 8.230 nan 0.000 0.432 50 R N -0.587 119.831 120.500 -0.136 0.000 2.073 50 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 50 R C 2.351 178.561 176.300 -0.151 0.000 1.134 50 R CA 1.690 57.673 56.100 -0.195 0.000 0.952 50 R CB -1.052 29.014 30.300 -0.391 0.000 0.850 50 R HN 0.717 nan 8.270 nan 0.000 0.433 51 E N 0.492 120.617 120.200 -0.125 0.000 2.110 51 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 51 E C 2.013 178.583 176.600 -0.050 0.000 0.988 51 E CA 1.539 57.891 56.400 -0.081 0.000 0.804 51 E CB -0.517 29.144 29.700 -0.064 0.000 0.745 51 E HN 0.906 nan 8.360 nan 0.000 0.458 52 I N -1.237 119.302 120.570 -0.051 0.000 3.603 52 I HA 0.188 4.357 4.170 -0.000 0.000 0.297 52 I C 2.088 178.185 176.117 -0.032 0.000 1.269 52 I CA 1.396 62.674 61.300 -0.037 0.000 1.361 52 I CB 0.170 38.147 38.000 -0.038 0.000 1.063 52 I HN 0.257 nan 8.210 nan 0.000 0.448 53 T N -3.837 110.695 114.554 -0.037 0.000 2.969 53 T HA 0.399 4.748 4.350 -0.000 0.000 0.258 53 T C 1.562 176.260 174.700 -0.004 0.000 0.962 53 T CA 0.581 62.665 62.100 -0.028 0.000 0.903 53 T CB 0.547 69.388 68.868 -0.045 0.000 1.177 53 T HN 0.553 nan 8.240 nan 0.000 0.511 54 G N 1.943 110.752 108.800 0.015 0.000 2.159 54 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.256 54 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.256 54 G C 0.019 175.017 174.900 0.164 0.000 0.977 54 G CA 0.170 45.332 45.100 0.102 0.000 0.652 54 G HN 0.688 nan 8.290 nan 0.000 0.531 55 I N 1.160 121.770 120.570 0.067 0.000 2.291 55 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 55 I C 0.189 176.366 176.117 0.100 0.000 1.064 55 I CA -0.924 60.411 61.300 0.059 0.000 1.269 55 I CB 0.394 38.370 38.000 -0.039 0.000 1.418 55 I HN 0.004 nan 8.210 nan 0.000 0.485 56 Y N 6.893 127.157 120.300 -0.061 0.000 2.532 56 Y HA 0.244 4.794 4.550 -0.000 0.000 0.337 56 Y C 0.606 176.484 175.900 -0.036 0.000 1.274 56 Y CA 0.023 58.099 58.100 -0.040 0.000 1.817 56 Y CB -0.475 37.962 38.460 -0.038 0.000 1.769 56 Y HN 0.458 nan 8.280 nan 0.000 0.447 57 R N 2.062 122.581 120.500 0.032 0.000 2.515 57 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 57 R C -1.996 174.299 176.300 -0.008 0.000 1.107 57 R CA -0.922 55.186 56.100 0.014 0.000 0.945 57 R CB 1.006 31.292 30.300 -0.024 0.000 1.219 57 R HN 0.311 nan 8.270 nan 0.000 0.434 58 Y N 5.001 125.256 120.300 -0.076 0.000 2.393 58 Y HA 0.476 5.026 4.550 -0.000 0.000 0.338 58 Y C -1.193 174.642 175.900 -0.108 0.000 1.029 58 Y CA 0.208 58.251 58.100 -0.094 0.000 1.239 58 Y CB 0.982 39.392 38.460 -0.084 0.000 1.170 58 Y HN 0.258 nan 8.280 nan 0.000 0.515 59 V N 8.476 127.830 119.914 -0.933 0.000 2.697 59 V HA 0.295 4.414 4.120 -0.000 0.000 0.300 59 V C -2.411 173.158 176.094 -0.875 0.000 1.115 59 V CA -1.838 59.997 62.300 -0.775 0.000 0.912 59 V CB 1.891 33.480 31.823 -0.391 0.000 1.024 59 V HN 0.681 nan 8.190 nan 0.000 0.431 60 P HA 0.341 nan 4.420 nan 0.000 0.269 60 P C -0.716 176.366 177.300 -0.364 0.000 1.209 60 P CA 0.112 62.867 63.100 -0.575 0.000 0.776 60 P CB 0.546 31.838 31.700 -0.680 0.000 0.876 61 I N 2.414 122.853 120.570 -0.219 0.000 2.339 61 I HA 0.352 4.521 4.170 -0.000 0.000 0.290 61 I C 0.351 176.429 176.117 -0.065 0.000 0.994 61 I CA -1.017 60.197 61.300 -0.144 0.000 1.191 61 I CB 1.450 39.377 38.000 -0.120 0.000 1.343 61 I HN 0.097 nan 8.210 nan 0.000 0.458 62 V N 2.173 122.061 119.914 -0.043 0.000 2.919 62 V HA 0.458 4.578 4.120 -0.000 0.000 0.316 62 V C 0.837 176.936 176.094 0.009 0.000 1.077 62 V CA -0.641 61.670 62.300 0.019 0.000 0.977 62 V CB 1.616 33.488 31.823 0.082 0.000 1.039 62 V HN 0.744 nan 8.190 nan 0.000 0.441 63 K N 0.132 120.559 120.400 0.044 0.000 2.365 63 K HA 0.257 4.577 4.320 -0.000 0.000 0.199 63 K C 0.625 177.310 176.600 0.142 0.000 1.045 63 K CA 0.826 57.161 56.287 0.080 0.000 0.962 63 K CB -1.172 31.367 32.500 0.064 0.000 0.759 63 K HN 1.947 nan 8.250 nan 0.000 0.469 64 S N -2.438 113.320 115.700 0.096 0.000 2.611 64 S HA 0.418 4.888 4.470 -0.000 0.000 0.268 64 S C 0.735 175.371 174.600 0.061 0.000 1.156 64 S CA -0.345 57.924 58.200 0.116 0.000 0.817 64 S CB 1.379 64.634 63.200 0.092 0.000 1.122 64 S HN -0.084 nan 8.310 nan 0.000 0.466 65 V N 1.069 121.020 119.914 0.061 0.000 2.332 65 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 65 V C 2.794 178.910 176.094 0.036 0.000 1.055 65 V CA 2.716 65.037 62.300 0.035 0.000 1.038 65 V CB -1.097 30.747 31.823 0.034 0.000 0.651 65 V HN 1.027 nan 8.190 nan 0.000 0.450 66 E N 0.974 121.197 120.200 0.037 0.000 2.085 66 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 66 E C 2.083 178.694 176.600 0.018 0.000 0.994 66 E CA 1.876 58.291 56.400 0.026 0.000 0.801 66 E CB -0.528 29.187 29.700 0.025 0.000 0.743 66 E HN 0.534 nan 8.360 nan 0.000 0.453 67 A N 0.234 123.071 122.820 0.029 0.000 2.067 67 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 67 A C 2.311 179.923 177.584 0.047 0.000 1.158 67 A CA 1.638 53.691 52.037 0.027 0.000 0.661 67 A CB -0.657 18.370 19.000 0.046 0.000 0.801 67 A HN 0.372 nan 8.150 nan 0.000 0.452 68 A N -0.234 122.628 122.820 0.071 0.000 2.016 68 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 68 A C 1.974 179.614 177.584 0.094 0.000 1.162 68 A CA 0.916 53.033 52.037 0.134 0.000 0.662 68 A CB -0.493 18.555 19.000 0.080 0.000 0.812 68 A HN 0.462 nan 8.150 nan 0.000 0.450 69 L N -0.319 120.920 121.223 0.027 0.000 2.129 69 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 69 L C 2.513 179.355 176.870 -0.047 0.000 1.087 69 L CA 1.797 56.638 54.840 0.002 0.000 0.757 69 L CB -0.581 41.475 42.059 -0.005 0.000 0.896 69 L HN 0.616 nan 8.230 nan 0.000 0.434 70 E N 0.376 120.492 120.200 -0.140 0.000 2.171 70 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 70 E C 1.211 177.574 176.600 -0.395 0.000 0.997 70 E CA 1.559 57.768 56.400 -0.318 0.000 0.810 70 E CB -0.031 29.362 29.700 -0.512 0.000 0.738 70 E HN 0.576 nan 8.360 nan 0.000 0.467 71 Y N -0.478 119.823 120.300 0.002 0.000 2.532 71 Y HA 0.228 4.778 4.550 -0.000 0.000 0.283 71 Y C 0.947 176.849 175.900 0.004 0.000 1.181 71 Y CA 0.635 58.738 58.100 0.004 0.000 1.256 71 Y CB 0.110 38.569 38.460 -0.002 0.000 1.112 71 Y HN 0.024 nan 8.280 nan 0.000 0.521 72 K N -0.215 120.236 120.400 0.085 0.000 3.148 72 K HA -0.188 4.132 4.320 -0.000 0.000 0.267 72 K C -2.822 173.816 176.600 0.064 0.000 0.996 72 K CA 0.716 57.038 56.287 0.059 0.000 0.737 72 K CB -3.023 29.507 32.500 0.049 0.000 1.308 72 K HN 0.382 nan 8.250 nan 0.000 0.470 73 P HA 0.190 nan 4.420 nan 0.000 0.274 73 P C 0.051 177.374 177.300 0.038 0.000 1.231 73 P CA 0.120 63.250 63.100 0.050 0.000 0.790 73 P CB 1.066 32.794 31.700 0.047 0.000 0.951 74 Q N 0.017 119.837 119.800 0.034 0.000 2.353 74 Q HA 0.206 4.546 4.340 -0.000 0.000 0.240 74 Q C -0.186 175.835 176.000 0.035 0.000 0.868 74 Q CA 0.346 56.168 55.803 0.032 0.000 0.944 74 Q CB 0.806 29.562 28.738 0.029 0.000 1.104 74 Q HN 0.238 nan 8.270 nan 0.000 0.531 75 V N 1.580 121.516 119.914 0.036 0.000 2.623 75 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 75 V C -1.286 174.828 176.094 0.032 0.000 1.054 75 V CA -0.869 61.458 62.300 0.044 0.000 0.882 75 V CB 2.114 33.973 31.823 0.059 0.000 1.002 75 V HN 0.082 nan 8.190 nan 0.000 0.424 76 L N 6.144 127.384 121.223 0.028 0.000 2.264 76 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 76 L C -0.472 176.398 176.870 -0.000 0.000 1.044 76 L CA 0.169 55.011 54.840 0.003 0.000 0.807 76 L CB 1.496 43.553 42.059 -0.004 0.000 1.192 76 L HN 0.484 nan 8.230 nan 0.000 0.425 77 V N 6.757 126.659 119.914 -0.020 0.000 2.398 77 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 77 V C 0.340 176.391 176.094 -0.072 0.000 1.026 77 V CA -0.604 61.679 62.300 -0.029 0.000 0.868 77 V CB 1.483 33.298 31.823 -0.015 0.000 0.982 77 V HN 0.582 nan 8.190 nan 0.000 0.443 78 I N 4.242 124.762 120.570 -0.085 0.000 2.421 78 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 78 I C 1.377 177.437 176.117 -0.097 0.000 1.089 78 I CA 0.468 61.700 61.300 -0.113 0.000 1.354 78 I CB 0.775 38.718 38.000 -0.096 0.000 1.413 78 I HN 0.793 nan 8.210 nan 0.000 0.513 79 G N 7.579 116.314 108.800 -0.109 0.000 3.434 79 G HA2 0.398 4.358 3.960 -0.000 0.000 0.258 79 G HA3 0.398 4.358 3.960 -0.000 0.000 0.258 79 G C 0.343 175.206 174.900 -0.062 0.000 1.128 79 G CA -0.043 45.008 45.100 -0.081 0.000 0.792 79 G HN 0.640 nan 8.290 nan 0.000 0.539 80 I N -3.637 116.902 120.570 -0.052 0.000 3.042 80 I HA 0.916 5.086 4.170 -0.000 0.000 0.310 80 I C -0.829 175.343 176.117 0.092 0.000 1.117 80 I CA -1.788 59.519 61.300 0.010 0.000 1.003 80 I CB 2.643 40.648 38.000 0.008 0.000 1.228 80 I HN -0.058 nan 8.210 nan 0.000 0.443 81 A N 3.370 126.256 122.820 0.109 0.000 2.491 81 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 81 A C -2.836 174.797 177.584 0.082 0.000 1.047 81 A CA -1.056 51.044 52.037 0.105 0.000 0.735 81 A CB 0.910 19.939 19.000 0.048 0.000 1.281 81 A HN 0.646 nan 8.150 nan 0.000 0.398 85 G N -0.776 108.014 108.800 -0.017 0.000 2.316 85 G HA2 0.548 4.507 3.960 -0.000 0.000 0.468 85 G HA3 0.548 4.507 3.960 -0.000 0.000 0.468 85 G C 0.544 175.414 174.900 -0.049 0.000 1.523 85 G CA 0.422 45.499 45.100 -0.039 0.000 0.972 85 G HN 1.663 nan 8.290 nan 0.000 0.667 86 G N -0.615 108.154 108.800 -0.053 0.000 2.542 86 G HA2 0.643 4.603 3.960 -0.000 0.000 0.211 86 G HA3 0.643 4.603 3.960 -0.000 0.000 0.211 86 G C 0.966 175.791 174.900 -0.125 0.000 1.702 86 G CA 1.354 46.428 45.100 -0.043 0.000 0.935 86 G HN 2.166 nan 8.290 nan 0.000 0.509 87 I N 1.426 121.917 120.570 -0.132 0.000 2.405 87 I HA 0.678 4.848 4.170 -0.000 0.000 0.280 87 I C -2.344 173.566 176.117 -0.346 0.000 1.027 87 I CA -2.257 58.843 61.300 -0.333 0.000 1.161 87 I CB 0.641 38.493 38.000 -0.246 0.000 1.300 87 I HN 0.169 nan 8.210 nan 0.000 0.463 88 P HA 0.178 nan 4.420 nan 0.000 0.269 88 P C 0.347 177.576 177.300 -0.118 0.000 1.217 88 P CA 0.147 63.020 63.100 -0.377 0.000 0.783 88 P CB 0.834 32.240 31.700 -0.489 0.000 0.898 89 D N 0.252 120.707 120.400 0.092 0.000 2.144 89 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 89 D C 1.261 177.742 176.300 0.302 0.000 0.978 89 D CA 1.211 55.383 54.000 0.287 0.000 0.833 89 D CB -0.242 40.657 40.800 0.166 0.000 0.961 89 D HN 0.450 nan 8.370 nan 0.000 0.470 90 D N -0.714 119.801 120.400 0.191 0.000 2.264 90 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 90 D C 1.640 178.068 176.300 0.212 0.000 0.966 90 D CA 0.705 54.808 54.000 0.170 0.000 0.864 90 D CB -0.849 40.004 40.800 0.088 0.000 0.933 90 D HN 0.290 nan 8.370 nan 0.000 0.499 91 Y N 0.319 120.579 120.300 -0.068 0.000 2.128 91 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 91 Y C 2.226 178.042 175.900 -0.139 0.000 1.154 91 Y CA 0.465 58.464 58.100 -0.170 0.000 1.149 91 Y CB -1.209 37.024 38.460 -0.378 0.000 0.976 91 Y HN 0.041 nan 8.280 nan 0.000 0.505 92 W N -0.437 120.977 121.300 0.190 0.000 2.318 92 W HA -0.279 4.381 4.660 -0.000 0.000 0.313 92 W C 2.888 179.452 176.519 0.076 0.000 1.221 92 W CA 2.231 59.641 57.345 0.109 0.000 1.266 92 W CB -1.176 28.327 29.460 0.071 0.000 1.150 92 W HN 0.043 nan 8.180 nan 0.000 0.496 93 I N 0.143 120.877 120.570 0.273 0.000 2.151 93 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 93 I C 2.145 178.333 176.117 0.119 0.000 1.080 93 I CA 2.663 64.061 61.300 0.163 0.000 1.339 93 I CB -1.278 36.790 38.000 0.113 0.000 1.039 93 I HN 0.071 nan 8.210 nan 0.000 0.409 94 E N 0.466 120.722 120.200 0.094 0.000 2.072 94 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 94 E C 2.309 178.940 176.600 0.051 0.000 0.985 94 E CA 1.252 57.689 56.400 0.061 0.000 0.801 94 E CB -0.300 29.424 29.700 0.039 0.000 0.750 94 E HN 0.817 nan 8.360 nan 0.000 0.452 95 L N 0.760 122.017 121.223 0.056 0.000 2.017 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 95 L C 2.432 179.362 176.870 0.099 0.000 1.073 95 L CA 1.338 56.213 54.840 0.058 0.000 0.745 95 L CB -0.369 41.717 42.059 0.044 0.000 0.894 95 L HN 0.048 nan 8.230 nan 0.000 0.432 96 K N -0.767 119.718 120.400 0.141 0.000 2.217 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 96 K C 2.027 178.679 176.600 0.086 0.000 1.051 96 K CA 1.370 57.733 56.287 0.126 0.000 0.952 96 K CB -0.147 32.439 32.500 0.143 0.000 0.736 96 K HN 0.294 nan 8.250 nan 0.000 0.453 97 T N 1.198 115.798 114.554 0.077 0.000 2.737 97 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 97 T C 2.066 176.795 174.700 0.048 0.000 1.038 97 T CA 1.338 63.472 62.100 0.057 0.000 1.144 97 T CB -0.194 68.706 68.868 0.053 0.000 0.866 97 T HN 0.297 nan 8.240 nan 0.000 0.434 98 A N 1.383 124.231 122.820 0.047 0.000 1.877 98 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 98 A C 2.324 179.934 177.584 0.044 0.000 1.186 98 A CA 1.209 53.270 52.037 0.039 0.000 0.620 98 A CB -0.927 18.092 19.000 0.032 0.000 0.822 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 L N -1.198 120.058 121.223 0.054 0.000 2.046 99 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 99 L C 2.840 179.739 176.870 0.048 0.000 1.077 99 L CA 1.740 56.613 54.840 0.056 0.000 0.747 99 L CB -0.425 41.677 42.059 0.071 0.000 0.896 99 L HN 0.440 nan 8.230 nan 0.000 0.432 100 Q N 0.161 119.990 119.800 0.047 0.000 2.297 100 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 100 Q C 1.820 177.839 176.000 0.032 0.000 0.962 100 Q CA 1.318 57.145 55.803 0.039 0.000 0.879 100 Q CB -0.067 28.695 28.738 0.039 0.000 0.947 100 Q HN 0.427 nan 8.270 nan 0.000 0.462 101 A N -0.695 122.144 122.820 0.032 0.000 2.259 101 A HA 0.506 4.826 4.320 -0.000 0.000 0.208 101 A C 0.918 178.518 177.584 0.026 0.000 1.201 101 A CA 0.611 52.664 52.037 0.026 0.000 0.824 101 A CB -0.924 18.091 19.000 0.026 0.000 0.838 101 A HN 0.475 nan 8.150 nan 0.000 0.485 105 L N 1.714 122.992 121.223 0.090 0.000 2.346 105 L HA 0.723 5.063 4.340 -0.000 0.000 0.276 105 L C -0.857 176.087 176.870 0.124 0.000 1.006 105 L CA -0.458 54.431 54.840 0.082 0.000 0.817 105 L CB 1.832 43.929 42.059 0.065 0.000 1.272 105 L HN 0.513 nan 8.230 nan 0.000 0.421 106 V N 2.869 122.834 119.914 0.085 0.000 2.326 106 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 106 V C -0.463 175.587 176.094 -0.074 0.000 1.015 106 V CA -0.696 61.641 62.300 0.062 0.000 0.823 106 V CB 1.436 33.328 31.823 0.115 0.000 1.009 106 V HN 0.766 nan 8.190 nan 0.000 0.436 107 N N 3.700 122.318 118.700 -0.136 0.000 2.446 107 N HA 0.498 5.238 4.740 -0.000 0.000 0.265 107 N C 0.730 176.095 175.510 -0.242 0.000 0.975 107 N CA -0.055 52.907 53.050 -0.147 0.000 0.928 107 N CB 1.954 40.388 38.487 -0.089 0.000 1.160 107 N HN 0.610 nan 8.380 nan 0.000 0.495 108 G N 2.736 111.411 108.800 -0.208 0.000 3.233 108 G HA2 0.188 4.148 3.960 -0.000 0.000 0.234 108 G HA3 0.188 4.148 3.960 -0.000 0.000 0.234 108 G C 0.258 175.043 174.900 -0.191 0.000 1.137 108 G CA -0.163 44.794 45.100 -0.237 0.000 0.763 108 G HN 0.473 nan 8.290 nan 0.000 0.549 109 L N -0.453 120.690 121.223 -0.133 0.000 2.439 109 L HA 0.317 4.657 4.340 -0.000 0.000 0.261 109 L C 1.636 178.452 176.870 -0.091 0.000 1.153 109 L CA -1.080 53.706 54.840 -0.090 0.000 0.808 109 L CB 0.667 42.707 42.059 -0.032 0.000 1.126 109 L HN 0.076 nan 8.230 nan 0.000 0.460 110 H N 0.083 119.131 119.070 -0.037 0.000 2.387 110 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 110 H C 0.240 175.560 175.328 -0.014 0.000 1.090 110 H CA 0.973 57.006 56.048 -0.025 0.000 1.332 110 H CB 0.091 29.843 29.762 -0.016 0.000 1.386 110 H HN 0.537 nan 8.280 nan 0.000 0.516 111 T N 4.962 119.581 114.554 0.108 0.000 2.799 111 T HA 0.108 4.458 4.350 -0.000 0.000 0.296 111 T C -2.185 172.546 174.700 0.051 0.000 0.947 111 T CA -1.119 61.025 62.100 0.074 0.000 1.141 111 T CB 1.510 70.415 68.868 0.061 0.000 0.891 111 T HN 0.228 nan 8.240 nan 0.000 0.533 112 P HA 0.292 nan 4.420 nan 0.000 0.278 112 P C -0.008 177.342 177.300 0.083 0.000 1.238 112 P CA -0.436 62.697 63.100 0.055 0.000 0.794 112 P CB 1.150 32.887 31.700 0.061 0.000 0.955 113 L N 1.437 122.706 121.223 0.077 0.000 2.731 113 L HA 0.211 4.550 4.340 -0.000 0.000 0.240 113 L C 2.242 179.185 176.870 0.121 0.000 1.120 113 L CA 0.303 55.214 54.840 0.118 0.000 0.913 113 L CB -0.309 41.797 42.059 0.079 0.000 1.213 113 L HN 0.302 nan 8.230 nan 0.000 0.515 114 A N 0.690 123.570 122.820 0.099 0.000 2.067 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 114 A C 1.213 178.850 177.584 0.088 0.000 1.158 114 A CA 1.434 53.529 52.037 0.097 0.000 0.661 114 A CB -0.528 18.532 19.000 0.099 0.000 0.801 114 A HN 0.536 nan 8.150 nan 0.000 0.452 115 N N -0.266 118.486 118.700 0.086 0.000 2.401 115 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 115 N C -0.961 174.594 175.510 0.075 0.000 1.238 115 N CA -0.275 52.818 53.050 0.072 0.000 0.889 115 N CB 0.861 39.384 38.487 0.060 0.000 1.196 115 N HN 0.199 nan 8.380 nan 0.000 0.511 116 I N 1.398 122.028 120.570 0.099 0.000 2.301 116 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 116 I C -1.422 174.736 176.117 0.068 0.000 1.046 116 I CA -2.094 59.264 61.300 0.096 0.000 1.282 116 I CB 0.963 39.069 38.000 0.177 0.000 1.409 116 I HN -0.127 nan 8.210 nan 0.000 0.484 117 P HA -0.183 nan 4.420 nan 0.000 0.216 117 P C 0.965 178.280 177.300 0.026 0.000 1.157 117 P CA 1.453 64.567 63.100 0.024 0.000 0.880 117 P CB 0.345 32.048 31.700 0.004 0.000 0.791 118 D N -1.052 119.354 120.400 0.011 0.000 2.149 118 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 118 D C 2.013 178.350 176.300 0.062 0.000 0.990 118 D CA 1.053 55.062 54.000 0.015 0.000 0.839 118 D CB -0.688 40.094 40.800 -0.029 0.000 0.948 118 D HN 0.208 nan 8.370 nan 0.000 0.460 119 L N 0.442 121.727 121.223 0.102 0.000 2.095 119 L HA -0.073 4.266 4.340 -0.000 0.000 0.204 119 L C 2.150 179.074 176.870 0.091 0.000 1.080 119 L CA 0.634 55.552 54.840 0.129 0.000 0.759 119 L CB -0.472 41.698 42.059 0.185 0.000 0.914 119 L HN -0.042 nan 8.230 nan 0.000 0.439 120 N N 0.898 119.645 118.700 0.078 0.000 2.061 120 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 120 N C 1.888 177.427 175.510 0.048 0.000 1.030 120 N CA 1.781 54.867 53.050 0.060 0.000 0.856 120 N CB -0.280 38.238 38.487 0.051 0.000 1.023 120 N HN 0.321 nan 8.380 nan 0.000 0.424 121 A N 0.924 123.769 122.820 0.042 0.000 1.978 121 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 121 A C 2.207 179.812 177.584 0.036 0.000 1.170 121 A CA 1.016 53.073 52.037 0.033 0.000 0.636 121 A CB -0.541 18.474 19.000 0.026 0.000 0.810 121 A HN 0.276 nan 8.150 nan 0.000 0.448 122 L N -1.055 120.195 121.223 0.046 0.000 2.558 122 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 122 L C 0.403 177.301 176.870 0.048 0.000 1.128 122 L CA -0.405 54.463 54.840 0.047 0.000 0.868 122 L CB -0.160 41.934 42.059 0.059 0.000 1.006 122 L HN 0.292 nan 8.230 nan 0.000 0.454 123 L N 1.410 122.662 121.223 0.049 0.000 2.369 123 L HA 0.135 4.475 4.340 -0.000 0.000 0.279 123 L C 0.395 177.288 176.870 0.038 0.000 1.108 123 L CA 0.387 55.256 54.840 0.048 0.000 0.852 123 L CB 0.418 42.509 42.059 0.053 0.000 1.169 123 L HN 0.121 nan 8.230 nan 0.000 0.452 124 Q N 5.772 125.593 119.800 0.035 0.000 2.417 124 Q HA 0.279 4.619 4.340 -0.000 0.000 0.241 124 Q C -2.062 173.953 176.000 0.025 0.000 1.008 124 Q CA -1.707 54.112 55.803 0.028 0.000 0.901 124 Q CB 0.231 28.984 28.738 0.025 0.000 1.259 124 Q HN 0.509 nan 8.270 nan 0.000 0.489 125 P HA -0.046 nan 4.420 nan 0.000 0.266 125 P C 0.452 177.762 177.300 0.016 0.000 1.195 125 P CA 0.978 64.088 63.100 0.017 0.000 0.768 125 P CB 0.456 32.164 31.700 0.014 0.000 0.838 126 G N 0.955 109.763 108.800 0.014 0.000 2.320 126 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 126 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 126 G C 0.233 175.141 174.900 0.014 0.000 1.033 126 G CA -0.202 44.905 45.100 0.011 0.000 0.620 126 G HN 0.545 nan 8.290 nan 0.000 0.517 127 Q N 0.186 120.000 119.800 0.022 0.000 2.317 127 Q HA 0.766 5.106 4.340 -0.000 0.000 0.229 127 Q C 0.349 176.371 176.000 0.037 0.000 0.984 127 Q CA -0.069 55.752 55.803 0.030 0.000 0.911 127 Q CB 1.921 30.681 28.738 0.035 0.000 1.217 127 Q HN 1.041 nan 8.270 nan 0.000 0.501 128 L N -0.539 120.713 121.223 0.049 0.000 2.518 128 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 128 L C -1.648 175.282 176.870 0.100 0.000 0.980 128 L CA -0.673 54.205 54.840 0.064 0.000 0.837 128 L CB 1.836 43.921 42.059 0.043 0.000 1.410 128 L HN 0.573 nan 8.230 nan 0.000 0.410 129 I N 2.846 123.487 120.570 0.117 0.000 2.328 129 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 129 I C -1.416 174.835 176.117 0.223 0.000 1.012 129 I CA -0.155 61.232 61.300 0.145 0.000 1.195 129 I CB 1.268 39.337 38.000 0.114 0.000 1.350 129 I HN 0.584 nan 8.210 nan 0.000 0.464 130 W N 7.671 128.982 121.300 0.019 0.000 2.283 130 W HA 0.353 5.013 4.660 -0.000 0.000 0.317 130 W C -0.477 176.049 176.519 0.013 0.000 1.042 130 W CA -1.023 56.331 57.345 0.016 0.000 1.348 130 W CB 0.597 30.065 29.460 0.013 0.000 1.216 130 W HN 0.384 nan 8.180 nan 0.000 0.404 131 D N 5.601 126.040 120.400 0.065 0.000 2.453 131 D HA 0.018 4.658 4.640 -0.000 0.000 0.223 131 D C 1.433 177.548 176.300 -0.309 0.000 1.183 131 D CA 0.138 54.066 54.000 -0.119 0.000 0.933 131 D CB 1.393 42.196 40.800 0.004 0.000 1.038 131 D HN 0.233 nan 8.370 nan 0.000 0.513 132 V N 3.096 122.591 119.914 -0.698 0.000 2.392 132 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 132 V C 2.294 178.213 176.094 -0.292 0.000 1.059 132 V CA 1.638 63.472 62.300 -0.777 0.000 1.051 132 V CB -0.279 31.024 31.823 -0.866 0.000 0.658 132 V HN 0.438 nan 8.190 nan 0.000 0.455 133 R N -0.142 120.225 120.500 -0.221 0.000 2.307 133 R HA 0.019 4.359 4.340 -0.000 0.000 0.199 133 R C 1.165 177.445 176.300 -0.034 0.000 1.000 133 R CA -0.001 56.021 56.100 -0.130 0.000 1.023 133 R CB -0.060 30.132 30.300 -0.179 0.000 0.908 133 R HN 0.422 nan 8.270 nan 0.000 0.473 134 K N 2.299 122.696 120.400 -0.006 0.000 2.511 134 K HA -0.109 4.211 4.320 -0.000 0.000 0.280 134 K C -0.316 176.315 176.600 0.052 0.000 1.008 134 K CA 0.289 56.602 56.287 0.043 0.000 1.050 134 K CB 0.434 32.978 32.500 0.074 0.000 0.889 134 K HN 0.019 nan 8.250 nan 0.000 0.484 135 E N 4.926 125.156 120.200 0.051 0.000 2.415 135 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 135 E C -2.110 174.511 176.600 0.035 0.000 0.995 135 E CA -1.710 54.717 56.400 0.046 0.000 0.915 135 E CB 0.562 30.292 29.700 0.050 0.000 0.951 135 E HN 0.359 nan 8.360 nan 0.000 0.449 136 P HA 0.053 nan 4.420 nan 0.000 0.268 136 P C -1.137 176.151 177.300 -0.020 0.000 1.205 136 P CA -0.121 62.992 63.100 0.022 0.000 0.771 136 P CB 1.030 32.745 31.700 0.025 0.000 0.858 137 A N 2.746 125.552 122.820 -0.024 0.000 2.346 137 A HA 0.230 4.550 4.320 -0.000 0.000 0.252 137 A C 0.479 178.011 177.584 -0.086 0.000 1.089 137 A CA -0.375 51.629 52.037 -0.057 0.000 0.797 137 A CB -0.464 18.516 19.000 -0.033 0.000 1.047 137 A HN 0.719 nan 8.150 nan 0.000 0.494 138 N N -1.216 117.413 118.700 -0.118 0.000 2.714 138 N HA -0.138 4.601 4.740 -0.000 0.000 0.253 138 N C -0.974 174.450 175.510 -0.144 0.000 1.024 138 N CA 0.928 53.904 53.050 -0.123 0.000 0.726 138 N CB -1.383 37.060 38.487 -0.073 0.000 0.908 138 N HN 0.582 nan 8.380 nan 0.000 0.542 139 L N -0.039 121.033 121.223 -0.251 0.000 2.307 139 L HA 0.520 4.860 4.340 -0.000 0.000 0.282 139 L C 1.108 177.829 176.870 -0.248 0.000 1.051 139 L CA -0.242 54.463 54.840 -0.225 0.000 0.804 139 L CB 1.138 43.047 42.059 -0.249 0.000 1.197 139 L HN 0.314 nan 8.230 nan 0.000 0.431 140 D N 1.895 122.289 120.400 -0.010 0.000 2.592 140 D HA 0.662 5.301 4.640 -0.000 0.000 0.259 140 D C -0.299 176.161 176.300 0.267 0.000 1.144 140 D CA -0.522 53.550 54.000 0.120 0.000 1.080 140 D CB 1.459 42.296 40.800 0.063 0.000 1.225 140 D HN 0.269 nan 8.370 nan 0.000 0.619 141 V N 0.481 120.527 119.914 0.220 0.000 2.583 141 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 141 V C 1.206 177.354 176.094 0.091 0.000 1.051 141 V CA -0.473 61.916 62.300 0.148 0.000 1.010 141 V CB 0.719 32.591 31.823 0.082 0.000 0.988 141 V HN 0.984 nan 8.190 nan 0.000 0.478 142 A N 4.006 126.867 122.820 0.068 0.000 2.406 142 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 142 A C 0.915 178.522 177.584 0.039 0.000 1.082 142 A CA 0.433 52.495 52.037 0.042 0.000 0.786 142 A CB 0.280 19.293 19.000 0.021 0.000 1.029 142 A HN 1.341 nan 8.150 nan 0.000 0.495 143 S N -0.507 115.213 115.700 0.033 0.000 3.009 143 S HA 0.447 4.917 4.470 -0.000 0.000 0.254 143 S C 0.967 175.596 174.600 0.048 0.000 1.004 143 S CA 0.731 58.957 58.200 0.043 0.000 1.119 143 S CB -0.152 63.070 63.200 0.037 0.000 1.075 143 S HN 2.616 nan 8.310 nan 0.000 0.618 144 G N 1.318 110.135 108.800 0.029 0.000 2.179 144 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 144 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 144 G C 1.063 175.974 174.900 0.018 0.000 1.010 144 G CA 0.143 45.256 45.100 0.021 0.000 0.736 144 G HN 1.344 nan 8.290 nan 0.000 0.513 145 A N -0.243 122.584 122.820 0.012 0.000 2.024 145 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 145 A C 2.749 180.333 177.584 -0.000 0.000 1.164 145 A CA 2.242 54.284 52.037 0.008 0.000 0.643 145 A CB -0.579 18.424 19.000 0.005 0.000 0.806 145 A HN 1.853 nan 8.150 nan 0.000 0.451 146 A N 0.668 123.482 122.820 -0.011 0.000 2.121 146 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 146 A C 2.115 179.691 177.584 -0.014 0.000 1.154 146 A CA 1.270 53.297 52.037 -0.017 0.000 0.679 146 A CB -0.554 18.427 19.000 -0.032 0.000 0.795 146 A HN 0.753 nan 8.150 nan 0.000 0.458 147 R N 0.180 120.676 120.500 -0.005 0.000 2.152 147 R HA -0.125 4.214 4.340 -0.000 0.000 0.232 147 R C 1.555 177.859 176.300 0.006 0.000 1.117 147 R CA 1.986 58.089 56.100 0.004 0.000 0.981 147 R CB -1.341 28.975 30.300 0.027 0.000 0.870 147 R HN 0.453 nan 8.270 nan 0.000 0.451 148 T N -0.880 113.677 114.554 0.006 0.000 3.088 148 T HA 0.201 4.551 4.350 -0.000 0.000 0.259 148 T C 1.027 175.729 174.700 0.004 0.000 1.122 148 T CA -0.112 61.992 62.100 0.007 0.000 1.095 148 T CB -0.129 68.744 68.868 0.008 0.000 0.930 148 T HN 0.072 nan 8.240 nan 0.000 0.508 149 L N 2.704 123.927 121.223 0.001 0.000 2.461 149 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 149 L C -0.654 176.218 176.870 0.002 0.000 1.197 149 L CA -1.587 53.256 54.840 0.004 0.000 0.836 149 L CB 0.456 42.517 42.059 0.004 0.000 1.105 149 L HN 0.033 nan 8.230 nan 0.000 0.477 150 P HA 0.004 nan 4.420 nan 0.000 0.240 150 P C 0.150 177.450 177.300 0.000 0.000 1.190 150 P CA 0.057 63.161 63.100 0.008 0.000 0.781 150 P CB -0.034 31.677 31.700 0.018 0.000 0.931 151 C N -0.068 119.232 119.300 0.001 0.000 2.443 151 C HA 0.547 5.007 4.460 -0.000 0.000 0.369 151 C C 0.887 175.839 174.990 -0.063 0.000 1.241 151 C CA -1.437 57.570 59.018 -0.018 0.000 2.413 151 C CB 0.301 28.052 27.740 0.018 0.000 2.451 151 C HN 0.041 nan 8.230 nan 0.000 0.595 152 R N 0.777 121.207 120.500 -0.115 0.000 2.539 152 R HA 0.413 4.753 4.340 -0.000 0.000 0.275 152 R C -0.164 176.040 176.300 -0.160 0.000 1.077 152 R CA 0.123 56.132 56.100 -0.151 0.000 1.097 152 R CB 0.534 30.701 30.300 -0.221 0.000 1.018 152 R HN 0.723 nan 8.270 nan 0.000 0.483 153 R N 1.926 122.340 120.500 -0.144 0.000 2.467 153 R HA 0.270 4.610 4.340 -0.000 0.000 0.299 153 R C -1.210 175.002 176.300 -0.146 0.000 1.120 153 R CA -0.497 55.516 56.100 -0.144 0.000 0.940 153 R CB 1.705 31.945 30.300 -0.101 0.000 1.161 153 R HN 0.252 nan 8.270 nan 0.000 0.506 154 V N 4.571 124.374 119.914 -0.185 0.000 2.394 154 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 154 V C -0.488 175.543 176.094 -0.104 0.000 1.031 154 V CA -0.822 61.393 62.300 -0.141 0.000 0.881 154 V CB 1.570 33.302 31.823 -0.151 0.000 0.982 154 V HN 0.459 nan 8.190 nan 0.000 0.451 155 L N 5.530 126.700 121.223 -0.088 0.000 2.341 155 L HA 0.703 5.043 4.340 -0.000 0.000 0.278 155 L C 0.460 177.279 176.870 -0.085 0.000 1.005 155 L CA 0.143 54.932 54.840 -0.085 0.000 0.818 155 L CB 2.194 44.201 42.059 -0.087 0.000 1.259 155 L HN 0.818 nan 8.230 nan 0.000 0.418 156 T N 2.747 117.257 114.554 -0.073 0.000 2.869 156 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 156 T C 0.033 174.657 174.700 -0.127 0.000 0.987 156 T CA -0.426 61.623 62.100 -0.084 0.000 1.109 156 T CB 0.975 69.814 68.868 -0.049 0.000 0.932 156 T HN 0.678 nan 8.240 nan 0.000 0.518 157 V N -0.387 119.401 119.914 -0.210 0.000 3.074 157 V HA 1.062 5.182 4.120 -0.000 0.000 0.314 157 V C 0.077 176.010 176.094 -0.269 0.000 1.117 157 V CA -0.772 61.321 62.300 -0.346 0.000 1.014 157 V CB 1.670 32.981 31.823 -0.852 0.000 1.057 157 V HN 1.302 nan 8.190 nan 0.000 0.438 158 G N 0.017 108.714 108.800 -0.172 0.000 2.695 158 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 158 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 158 G C 0.258 175.239 174.900 0.136 0.000 1.410 158 G CA 0.134 45.229 45.100 -0.008 0.000 0.844 158 G HN 1.383 nan 8.290 nan 0.000 0.478 159 T N -2.765 111.894 114.554 0.175 0.000 3.113 159 T HA 0.270 4.620 4.350 -0.000 0.000 0.256 159 T C 0.317 175.124 174.700 0.177 0.000 1.131 159 T CA 1.057 63.286 62.100 0.215 0.000 1.074 159 T CB 0.130 69.176 68.868 0.297 0.000 0.944 159 T HN 0.501 nan 8.240 nan 0.000 0.516 163 I N -4.391 116.194 120.570 0.024 0.000 4.327 163 I HA 0.632 4.802 4.170 -0.000 0.000 0.331 163 I C 1.003 177.133 176.117 0.022 0.000 1.348 163 I CA 0.277 61.586 61.300 0.016 0.000 1.152 163 I CB 1.158 39.165 38.000 0.012 0.000 1.151 163 I HN 0.937 nan 8.210 nan 0.000 0.410 164 G N 2.066 110.881 108.800 0.025 0.000 2.155 164 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.135 164 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.135 164 G C 0.014 174.915 174.900 0.001 0.000 1.023 164 G CA -0.442 44.672 45.100 0.024 0.000 0.688 164 G HN 0.364 nan 8.290 nan 0.000 0.499 168 T N 2.615 117.087 114.554 -0.137 0.000 2.708 168 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 168 T C 1.878 176.482 174.700 -0.159 0.000 1.037 168 T CA 1.986 64.020 62.100 -0.110 0.000 1.146 168 T CB -0.319 68.521 68.868 -0.047 0.000 0.865 168 T HN 0.346 nan 8.240 nan 0.000 0.435 169 S N 1.370 116.987 115.700 -0.137 0.000 2.356 169 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 169 S C 2.056 176.452 174.600 -0.340 0.000 1.032 169 S CA 0.918 59.070 58.200 -0.080 0.000 1.005 169 S CB -0.509 62.778 63.200 0.145 0.000 0.867 169 S HN 0.334 nan 8.310 nan 0.000 0.449 170 L N 1.421 122.232 121.223 -0.686 0.000 2.017 170 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 170 L C 2.734 178.730 176.870 -1.456 0.000 1.073 170 L CA 1.141 55.162 54.840 -1.365 0.000 0.745 170 L CB -0.534 40.464 42.059 -1.768 0.000 0.894 170 L HN 0.246 nan 8.230 nan 0.000 0.432 171 E N 0.159 119.856 120.200 -0.838 0.000 2.077 171 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 171 E C 2.349 178.819 176.600 -0.216 0.000 0.989 171 E CA 1.155 57.352 56.400 -0.338 0.000 0.800 171 E CB -0.249 29.393 29.700 -0.097 0.000 0.746 171 E HN 0.488 nan 8.360 nan 0.000 0.452 172 L N 0.241 121.317 121.223 -0.246 0.000 2.046 172 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 172 L C 2.671 179.353 176.870 -0.314 0.000 1.077 172 L CA 1.392 56.142 54.840 -0.149 0.000 0.747 172 L CB -0.552 41.488 42.059 -0.030 0.000 0.896 172 L HN 0.192 nan 8.230 nan 0.000 0.432 173 H N -0.534 118.011 119.070 -0.874 0.000 2.267 173 H HA -0.255 4.301 4.556 -0.000 0.000 0.297 173 H C 1.966 177.136 175.328 -0.262 0.000 1.080 173 H CA 2.167 57.646 56.048 -0.948 0.000 1.278 173 H CB -0.290 28.927 29.762 -0.909 0.000 1.365 173 H HN 0.215 nan 8.280 nan 0.000 0.489 174 W N 0.638 121.690 121.300 -0.414 0.000 2.321 174 W HA -0.117 4.543 4.660 -0.000 0.000 0.306 174 W C 2.856 179.261 176.519 -0.191 0.000 1.217 174 W CA 1.486 58.626 57.345 -0.341 0.000 1.257 174 W CB -1.389 27.954 29.460 -0.194 0.000 1.145 174 W HN 0.467 nan 8.180 nan 0.000 0.509 175 A N 0.413 123.290 122.820 0.096 0.000 1.898 175 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 175 A C 2.275 179.938 177.584 0.131 0.000 1.181 175 A CA 2.591 54.688 52.037 0.100 0.000 0.620 175 A CB -1.091 17.966 19.000 0.095 0.000 0.819 175 A HN 0.119 nan 8.150 nan 0.000 0.442 176 A N 0.005 122.917 122.820 0.153 0.000 1.883 176 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 176 A C 2.132 179.907 177.584 0.318 0.000 1.186 176 A CA 2.175 54.420 52.037 0.346 0.000 0.624 176 A CB -0.544 18.678 19.000 0.370 0.000 0.822 176 A HN 0.545 nan 8.150 nan 0.000 0.444 177 K N -0.454 120.030 120.400 0.140 0.000 2.032 177 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 177 K C 1.900 178.539 176.600 0.065 0.000 1.048 177 K CA 1.540 57.881 56.287 0.090 0.000 0.927 177 K CB -0.346 32.126 32.500 -0.047 0.000 0.712 177 K HN 0.464 nan 8.250 nan 0.000 0.441 178 L N 0.326 121.579 121.223 0.050 0.000 2.127 178 L HA -0.189 4.150 4.340 -0.000 0.000 0.211 178 L C 2.459 179.334 176.870 0.009 0.000 1.089 178 L CA 1.287 56.142 54.840 0.026 0.000 0.757 178 L CB -0.207 41.870 42.059 0.029 0.000 0.899 178 L HN 0.202 nan 8.230 nan 0.000 0.434 179 R N -0.723 119.794 120.500 0.028 0.000 2.148 179 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 179 R C 1.420 177.606 176.300 -0.189 0.000 1.088 179 R CA 0.909 56.981 56.100 -0.047 0.000 0.985 179 R CB -0.027 30.293 30.300 0.033 0.000 0.880 179 R HN 0.489 nan 8.270 nan 0.000 0.451 180 G N -1.553 107.156 108.800 -0.152 0.000 2.227 180 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 180 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 180 G C -0.446 174.357 174.900 -0.163 0.000 1.006 180 G CA -0.713 44.273 45.100 -0.190 0.000 0.684 180 G HN 0.152 nan 8.290 nan 0.000 0.489 181 W N 1.387 122.729 121.300 0.070 0.000 2.184 181 W HA 0.658 5.318 4.660 -0.000 0.000 0.338 181 W C 1.067 177.665 176.519 0.132 0.000 1.257 181 W CA -0.710 56.692 57.345 0.095 0.000 1.243 181 W CB 0.485 30.013 29.460 0.113 0.000 1.122 181 W HN -0.047 nan 8.180 nan 0.000 0.585 182 R N 2.234 122.991 120.500 0.429 0.000 2.248 182 R HA 0.274 4.614 4.340 -0.000 0.000 0.337 182 R C -0.138 176.483 176.300 0.536 0.000 1.085 182 R CA -0.173 56.158 56.100 0.385 0.000 0.934 182 R CB 0.914 31.349 30.300 0.225 0.000 1.034 182 R HN 0.285 nan 8.270 nan 0.000 0.465 183 S N 2.414 118.438 115.700 0.540 0.000 2.536 183 S HA 0.514 4.984 4.470 -0.000 0.000 0.298 183 S C -1.042 173.767 174.600 0.349 0.000 1.083 183 S CA -0.839 57.656 58.200 0.492 0.000 0.995 183 S CB 1.256 64.778 63.200 0.538 0.000 1.058 183 S HN 0.569 nan 8.310 nan 0.000 0.488 184 K N 2.676 123.081 120.400 0.009 0.000 2.513 184 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 184 K C -1.788 174.581 176.600 -0.385 0.000 0.939 184 K CA -0.694 55.335 56.287 -0.430 0.000 0.793 184 K CB 1.146 32.962 32.500 -1.141 0.000 1.241 184 K HN 0.538 nan 8.250 nan 0.000 0.431 185 F N 5.715 125.172 119.950 -0.821 0.000 2.404 185 F HA 0.435 4.962 4.527 -0.000 0.000 0.345 185 F C -1.258 174.310 175.800 -0.387 0.000 1.110 185 F CA -0.578 57.058 58.000 -0.606 0.000 1.130 185 F CB 0.641 39.190 39.000 -0.751 0.000 1.129 185 F HN 0.327 nan 8.300 nan 0.000 0.500 186 L N 7.124 127.731 121.223 -1.027 0.000 2.294 186 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 186 L C 0.049 176.296 176.870 -1.039 0.000 1.015 186 L CA -0.996 53.371 54.840 -0.787 0.000 0.831 186 L CB 1.205 43.002 42.059 -0.437 0.000 1.217 186 L HN 0.812 nan 8.230 nan 0.000 0.420 187 A N 1.733 124.132 122.820 -0.702 0.000 2.401 187 A HA 0.461 4.781 4.320 -0.000 0.000 0.259 187 A C 0.932 178.382 177.584 -0.223 0.000 1.103 187 A CA 0.072 51.877 52.037 -0.386 0.000 0.789 187 A CB 0.300 19.275 19.000 -0.042 0.000 1.035 187 A HN 0.837 nan 8.150 nan 0.000 0.491 188 T N -0.447 114.010 114.554 -0.160 0.000 3.043 188 T HA 0.500 4.850 4.350 -0.000 0.000 0.272 188 T C 0.649 175.315 174.700 -0.057 0.000 0.990 188 T CA 0.460 62.499 62.100 -0.101 0.000 0.897 188 T CB 0.070 68.873 68.868 -0.109 0.000 1.111 188 T HN 1.206 nan 8.240 nan 0.000 0.529 189 G N 1.154 109.930 108.800 -0.041 0.000 2.818 189 G HA2 0.485 4.444 3.960 -0.000 0.000 0.286 189 G HA3 0.485 4.444 3.960 -0.000 0.000 0.286 189 G C 0.311 175.180 174.900 -0.052 0.000 1.364 189 G CA -0.352 44.722 45.100 -0.042 0.000 0.938 189 G HN 0.186 nan 8.290 nan 0.000 0.490 190 Q N -1.093 118.655 119.800 -0.086 0.000 2.119 190 Q HA -0.025 4.314 4.340 -0.000 0.000 0.201 190 Q C 1.938 177.884 176.000 -0.089 0.000 0.972 190 Q CA 2.661 58.388 55.803 -0.127 0.000 0.847 190 Q CB -0.809 27.824 28.738 -0.175 0.000 0.903 190 Q HN 0.386 nan 8.270 nan 0.000 0.433 191 T N 0.364 114.894 114.554 -0.040 0.000 2.777 191 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 191 T C 1.829 176.557 174.700 0.047 0.000 1.040 191 T CA 1.281 63.382 62.100 0.002 0.000 1.141 191 T CB -0.747 68.136 68.868 0.025 0.000 0.868 191 T HN 0.630 nan 8.240 nan 0.000 0.444 192 G N 1.457 110.301 108.800 0.072 0.000 2.402 192 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 192 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 192 G C 0.892 175.885 174.900 0.156 0.000 1.162 192 G CA 0.285 45.483 45.100 0.163 0.000 0.777 192 G HN 0.398 nan 8.290 nan 0.000 0.539 196 E N 0.421 120.729 120.200 0.178 0.000 2.299 196 E HA 0.277 4.627 4.350 -0.000 0.000 0.193 196 E C 1.531 178.221 176.600 0.150 0.000 0.998 196 E CA 0.955 57.453 56.400 0.163 0.000 0.851 196 E CB 0.194 30.001 29.700 0.178 0.000 0.795 196 E HN 0.593 nan 8.360 nan 0.000 0.492 197 G N 1.782 110.720 108.800 0.229 0.000 2.179 197 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 197 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 197 G C 0.079 175.077 174.900 0.162 0.000 0.977 197 G CA 0.659 45.884 45.100 0.208 0.000 0.641 197 G HN 0.374 nan 8.290 nan 0.000 0.533 198 D N -2.203 118.324 120.400 0.212 0.000 2.653 198 D HA 0.676 5.316 4.640 -0.000 0.000 0.258 198 D C 0.443 176.827 176.300 0.140 0.000 1.252 198 D CA 1.458 55.563 54.000 0.175 0.000 0.777 198 D CB 0.933 41.778 40.800 0.075 0.000 1.339 198 D HN 1.385 nan 8.370 nan 0.000 0.422 199 G N -0.785 108.089 108.800 0.122 0.000 2.288 199 G HA2 0.405 4.365 3.960 -0.000 0.000 0.227 199 G HA3 0.405 4.365 3.960 -0.000 0.000 0.227 199 G C -1.732 173.208 174.900 0.067 0.000 1.339 199 G CA 0.012 45.143 45.100 0.051 0.000 1.057 199 G HN 1.178 nan 8.290 nan 0.000 0.470 200 V N 0.236 120.163 119.914 0.021 0.000 2.711 200 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 200 V C -0.004 176.085 176.094 -0.008 0.000 1.097 200 V CA 0.366 62.679 62.300 0.021 0.000 0.906 200 V CB 1.354 33.187 31.823 0.017 0.000 1.015 200 V HN 2.380 nan 8.190 nan 0.000 0.427 201 A N 6.053 128.863 122.820 -0.016 0.000 2.671 201 A HA 0.423 4.742 4.320 -0.000 0.000 0.306 201 A C 0.757 178.328 177.584 -0.023 0.000 1.473 201 A CA -0.100 51.908 52.037 -0.048 0.000 1.155 201 A CB 0.240 19.183 19.000 -0.096 0.000 1.123 201 A HN 1.210 nan 8.150 nan 0.000 0.545 202 L N 2.446 123.659 121.223 -0.017 0.000 2.093 202 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 202 L C 2.006 178.889 176.870 0.022 0.000 1.085 202 L CA 2.651 57.493 54.840 0.003 0.000 0.755 202 L CB -0.418 41.636 42.059 -0.009 0.000 0.904 202 L HN 0.788 nan 8.230 nan 0.000 0.435 203 D N -0.444 119.967 120.400 0.019 0.000 2.309 203 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 203 D C 1.579 177.968 176.300 0.148 0.000 0.968 203 D CA 1.171 55.210 54.000 0.064 0.000 0.882 203 D CB -0.342 40.496 40.800 0.064 0.000 0.918 203 D HN 0.358 nan 8.370 nan 0.000 0.503 204 A N 0.170 123.061 122.820 0.117 0.000 2.345 204 A HA 0.387 4.707 4.320 -0.000 0.000 0.225 204 A C 0.552 178.201 177.584 0.108 0.000 1.243 204 A CA -0.391 51.746 52.037 0.166 0.000 0.875 204 A CB 0.174 19.230 19.000 0.094 0.000 0.929 204 A HN 0.114 nan 8.150 nan 0.000 0.502 205 V N 0.651 120.617 119.914 0.087 0.000 2.644 205 V HA 0.229 4.349 4.120 -0.000 0.000 0.295 205 V C 0.615 176.769 176.094 0.101 0.000 1.053 205 V CA -0.827 61.531 62.300 0.097 0.000 0.987 205 V CB 1.226 33.104 31.823 0.091 0.000 1.006 205 V HN 0.511 nan 8.190 nan 0.000 0.472 206 R N 1.924 122.510 120.500 0.143 0.000 2.537 206 R HA 0.126 4.466 4.340 -0.000 0.000 0.280 206 R C 1.122 177.442 176.300 0.033 0.000 1.058 206 R CA -0.296 55.867 56.100 0.104 0.000 1.057 206 R CB 0.601 31.006 30.300 0.174 0.000 0.973 206 R HN 0.583 nan 8.270 nan 0.000 0.438 207 V N 2.396 122.295 119.914 -0.025 0.000 2.278 207 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 207 V C 1.745 177.758 176.094 -0.135 0.000 1.062 207 V CA 2.279 64.544 62.300 -0.058 0.000 1.038 207 V CB -0.448 31.341 31.823 -0.057 0.000 0.646 207 V HN 0.796 nan 8.190 nan 0.000 0.447 208 D N -0.771 119.458 120.400 -0.284 0.000 2.182 208 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 208 D C 1.319 177.253 176.300 -0.610 0.000 0.986 208 D CA 1.388 55.060 54.000 -0.546 0.000 0.847 208 D CB -0.088 40.159 40.800 -0.921 0.000 0.942 208 D HN 0.554 nan 8.370 nan 0.000 0.467 209 F N -1.077 118.877 119.950 0.006 0.000 2.654 209 F HA 0.482 5.009 4.527 -0.000 0.000 0.303 209 F C 1.783 177.584 175.800 0.001 0.000 1.099 209 F CA -0.296 57.707 58.000 0.005 0.000 1.270 209 F CB -0.317 38.688 39.000 0.007 0.000 1.024 209 F HN -0.115 nan 8.300 nan 0.000 0.548 210 A N 0.608 123.486 122.820 0.097 0.000 1.877 210 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 210 A C 2.461 180.072 177.584 0.044 0.000 1.186 210 A CA 1.901 53.975 52.037 0.063 0.000 0.620 210 A CB -0.963 18.052 19.000 0.024 0.000 0.822 210 A HN 0.289 nan 8.150 nan 0.000 0.443 211 A N -0.589 122.248 122.820 0.028 0.000 1.930 211 A HA 0.179 4.498 4.320 -0.000 0.000 0.217 211 A C 2.379 179.981 177.584 0.030 0.000 1.175 211 A CA 1.764 53.807 52.037 0.010 0.000 0.627 211 A CB -1.295 17.701 19.000 -0.006 0.000 0.815 211 A HN 0.719 nan 8.150 nan 0.000 0.443 212 G N -0.425 108.420 108.800 0.076 0.000 2.422 212 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 212 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 212 G C 1.696 176.632 174.900 0.061 0.000 1.146 212 G CA 1.363 46.516 45.100 0.089 0.000 0.769 212 G HN 0.752 nan 8.290 nan 0.000 0.547 213 A N 0.122 122.983 122.820 0.069 0.000 1.898 213 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 213 A C 2.597 180.191 177.584 0.017 0.000 1.181 213 A CA 1.750 53.812 52.037 0.041 0.000 0.620 213 A CB -0.572 18.459 19.000 0.052 0.000 0.819 213 A HN 0.241 nan 8.150 nan 0.000 0.442 214 V N 0.022 119.940 119.914 0.007 0.000 2.358 214 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 214 V C 2.519 178.603 176.094 -0.016 0.000 1.047 214 V CA 2.262 64.552 62.300 -0.016 0.000 1.035 214 V CB -0.707 31.097 31.823 -0.030 0.000 0.658 214 V HN 0.769 nan 8.190 nan 0.000 0.452 215 E N 0.111 120.305 120.200 -0.010 0.000 2.058 215 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 215 E C 1.618 178.211 176.600 -0.010 0.000 0.997 215 E CA 0.844 57.236 56.400 -0.012 0.000 0.801 215 E CB 0.007 29.704 29.700 -0.005 0.000 0.746 215 E HN 0.693 nan 8.360 nan 0.000 0.450 221 Y N -0.678 119.663 120.300 0.068 0.000 2.430 221 Y HA 0.324 4.874 4.550 -0.000 0.000 0.254 221 Y C 2.001 178.018 175.900 0.196 0.000 1.088 221 Y CA 0.466 58.667 58.100 0.168 0.000 1.267 221 Y CB 0.255 38.795 38.460 0.133 0.000 1.204 221 Y HN 0.149 nan 8.280 nan 0.000 0.515 222 G N 0.602 109.515 108.800 0.190 0.000 2.503 222 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 222 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 222 G C 1.730 176.700 174.900 0.117 0.000 1.131 222 G CA 1.358 46.537 45.100 0.132 0.000 0.756 222 G HN 0.254 nan 8.290 nan 0.000 0.572 223 K N 0.414 120.865 120.400 0.085 0.000 2.459 223 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 223 K C 1.681 178.304 176.600 0.039 0.000 1.030 223 K CA 0.531 56.848 56.287 0.050 0.000 1.026 223 K CB -0.082 32.430 32.500 0.020 0.000 0.809 223 K HN 0.479 nan 8.250 nan 0.000 0.504 224 N N -0.512 118.228 118.700 0.067 0.000 2.205 224 N HA 0.137 4.877 4.740 -0.000 0.000 0.201 224 N C -0.664 174.613 175.510 -0.389 0.000 1.128 224 N CA 0.210 53.182 53.050 -0.130 0.000 0.867 224 N CB 0.456 38.853 38.487 -0.150 0.000 0.996 224 N HN 0.336 nan 8.380 nan 0.000 0.503 225 Y N -0.173 120.183 120.300 0.093 0.000 2.553 225 Y HA 0.287 4.837 4.550 -0.000 0.000 0.347 225 Y C 0.806 176.749 175.900 0.072 0.000 1.019 225 Y CA -1.069 57.090 58.100 0.098 0.000 1.032 225 Y CB 1.585 40.104 38.460 0.099 0.000 1.284 225 Y HN -0.247 nan 8.280 nan 0.000 0.466 226 D N 1.012 121.562 120.400 0.250 0.000 2.194 226 D HA 0.032 4.672 4.640 -0.000 0.000 0.204 226 D C -0.084 176.212 176.300 -0.007 0.000 0.964 226 D CA 1.561 55.641 54.000 0.134 0.000 0.846 226 D CB 0.960 41.912 40.800 0.253 0.000 0.962 226 D HN 0.398 nan 8.370 nan 0.000 0.490 227 I N 0.359 120.941 120.570 0.020 0.000 2.692 227 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 227 I C -1.809 174.205 176.117 -0.172 0.000 1.200 227 I CA -0.670 60.533 61.300 -0.162 0.000 1.036 227 I CB 1.988 39.786 38.000 -0.337 0.000 1.258 227 I HN -0.306 nan 8.210 nan 0.000 0.421 228 L N 6.886 127.955 121.223 -0.256 0.000 2.313 228 L HA 0.496 4.836 4.340 -0.000 0.000 0.283 228 L C -0.700 175.950 176.870 -0.366 0.000 1.013 228 L CA -0.729 53.962 54.840 -0.248 0.000 0.816 228 L CB 1.245 43.214 42.059 -0.151 0.000 1.236 228 L HN 0.501 nan 8.230 nan 0.000 0.419 229 H N 5.012 123.985 119.070 -0.162 0.000 2.685 229 H HA 0.302 4.858 4.556 -0.000 0.000 0.286 229 H C -0.499 174.678 175.328 -0.252 0.000 1.102 229 H CA -0.675 55.291 56.048 -0.137 0.000 1.254 229 H CB 1.156 30.896 29.762 -0.037 0.000 1.397 229 H HN 0.358 nan 8.280 nan 0.000 0.473 230 I N 2.375 122.853 120.570 -0.154 0.000 2.352 230 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 230 I C 1.077 177.078 176.117 -0.194 0.000 1.036 230 I CA -0.006 61.156 61.300 -0.230 0.000 1.336 230 I CB 0.667 38.566 38.000 -0.168 0.000 1.407 230 I HN 0.483 nan 8.210 nan 0.000 0.497 231 E N 5.095 125.114 120.200 -0.302 0.000 2.417 231 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 231 E C 0.351 176.900 176.600 -0.085 0.000 1.000 231 E CA -0.322 55.999 56.400 -0.131 0.000 0.919 231 E CB 0.617 30.232 29.700 -0.142 0.000 0.955 231 E HN 0.816 nan 8.360 nan 0.000 0.455 232 G N 3.690 112.463 108.800 -0.045 0.000 2.569 232 G HA2 0.168 4.127 3.960 -0.000 0.000 0.249 232 G HA3 0.168 4.127 3.960 -0.000 0.000 0.249 232 G C -0.591 174.292 174.900 -0.027 0.000 1.216 232 G CA -0.341 44.733 45.100 -0.043 0.000 0.845 232 G HN 0.504 nan 8.290 nan 0.000 0.568 233 Q N -0.714 119.074 119.800 -0.020 0.000 2.416 233 Q HA 0.582 4.921 4.340 -0.000 0.000 0.281 233 Q C 0.441 176.440 176.000 -0.003 0.000 1.067 233 Q CA 0.167 55.961 55.803 -0.015 0.000 0.809 233 Q CB 1.794 30.518 28.738 -0.022 0.000 1.418 233 Q HN 1.477 nan 8.270 nan 0.000 0.411 234 G N 1.504 110.294 108.800 -0.018 0.000 2.633 234 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.263 234 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.263 234 G C -0.495 174.435 174.900 0.049 0.000 1.310 234 G CA 0.185 45.271 45.100 -0.024 0.000 0.914 234 G HN 1.003 nan 8.290 nan 0.000 0.569 235 S N -2.135 113.618 115.700 0.088 0.000 2.560 235 S HA 0.456 4.925 4.470 -0.000 0.000 0.283 235 S C 0.763 175.448 174.600 0.141 0.000 1.141 235 S CA 0.205 58.515 58.200 0.183 0.000 0.902 235 S CB 1.024 64.339 63.200 0.192 0.000 1.104 235 S HN 1.135 nan 8.310 nan 0.000 0.454 236 L N 4.173 125.455 121.223 0.098 0.000 2.549 236 L HA 0.067 4.406 4.340 -0.000 0.000 0.229 236 L C 1.389 178.242 176.870 -0.028 0.000 1.158 236 L CA 0.861 55.663 54.840 -0.063 0.000 0.842 236 L CB -0.324 41.522 42.059 -0.355 0.000 0.952 236 L HN 0.656 nan 8.230 nan 0.000 0.452 237 L N -1.861 119.389 121.223 0.045 0.000 2.567 237 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 237 L C 0.918 177.823 176.870 0.058 0.000 1.119 237 L CA -0.130 54.732 54.840 0.037 0.000 0.871 237 L CB -0.325 41.766 42.059 0.053 0.000 1.036 237 L HN 0.220 nan 8.230 nan 0.000 0.459 238 H N 2.994 122.068 119.070 0.006 0.000 2.562 238 H HA 0.178 4.733 4.556 -0.000 0.000 0.314 238 H C -1.696 173.631 175.328 -0.001 0.000 1.079 238 H CA -1.867 54.182 56.048 0.002 0.000 1.349 238 H CB 2.046 31.819 29.762 0.019 0.000 1.432 238 H HN -0.112 nan 8.280 nan 0.000 0.479 239 P HA -0.014 nan 4.420 nan 0.000 0.230 239 P C 0.878 178.275 177.300 0.161 0.000 1.158 239 P CA 0.933 64.070 63.100 0.062 0.000 0.769 239 P CB 0.297 31.991 31.700 -0.011 0.000 0.807 240 G N -1.085 107.935 108.800 0.367 0.000 3.377 240 G HA2 0.086 4.046 3.960 -0.000 0.000 0.257 240 G HA3 0.086 4.046 3.960 -0.000 0.000 0.257 240 G C 0.054 175.020 174.900 0.110 0.000 1.038 240 G CA 0.112 45.347 45.100 0.225 0.000 0.809 240 G HN 0.298 nan 8.290 nan 0.000 0.526 241 S N -0.454 115.309 115.700 0.106 0.000 2.480 241 S HA 0.547 5.017 4.470 -0.000 0.000 0.286 241 S C 1.015 175.622 174.600 0.011 0.000 1.180 241 S CA -0.191 57.994 58.200 -0.025 0.000 1.075 241 S CB 1.528 64.685 63.200 -0.071 0.000 0.996 241 S HN 0.029 nan 8.310 nan 0.000 0.487 242 T N 3.917 118.469 114.554 -0.004 0.000 2.964 242 T HA 0.231 4.580 4.350 -0.000 0.000 0.249 242 T C 2.016 176.718 174.700 0.003 0.000 1.000 242 T CA 0.467 62.569 62.100 0.003 0.000 0.992 242 T CB -0.197 68.671 68.868 0.001 0.000 1.087 242 T HN 0.686 nan 8.240 nan 0.000 0.489 243 A N 1.672 124.491 122.820 -0.002 0.000 1.986 243 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 243 A C 2.322 179.910 177.584 0.008 0.000 1.171 243 A CA 2.182 54.219 52.037 -0.000 0.000 0.640 243 A CB -1.282 17.713 19.000 -0.008 0.000 0.811 243 A HN 0.457 nan 8.150 nan 0.000 0.451 244 T N -0.106 114.466 114.554 0.030 0.000 2.788 244 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 244 T C 1.785 176.509 174.700 0.040 0.000 1.044 244 T CA 1.450 63.587 62.100 0.061 0.000 1.139 244 T CB -0.339 68.620 68.868 0.153 0.000 0.867 244 T HN 0.371 nan 8.240 nan 0.000 0.454 245 L N 2.685 123.920 121.223 0.020 0.000 1.976 245 L HA 0.011 4.350 4.340 -0.000 0.000 0.209 245 L C -0.843 176.013 176.870 -0.024 0.000 1.071 245 L CA 1.960 56.798 54.840 -0.002 0.000 0.746 245 L CB -1.421 40.635 42.059 -0.006 0.000 0.890 245 L HN 0.099 nan 8.230 nan 0.000 0.432 246 P HA -0.172 nan 4.420 nan 0.000 0.221 246 P C 2.155 179.432 177.300 -0.039 0.000 1.145 246 P CA 1.497 64.580 63.100 -0.028 0.000 0.795 246 P CB -0.057 31.635 31.700 -0.013 0.000 0.775 247 L N -1.102 120.101 121.223 -0.033 0.000 2.056 247 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 247 L C 2.720 179.552 176.870 -0.063 0.000 1.078 247 L CA 1.283 56.096 54.840 -0.046 0.000 0.749 247 L CB -0.665 41.370 42.059 -0.039 0.000 0.901 247 L HN -0.131 nan 8.230 nan 0.000 0.433 248 I N -1.030 119.506 120.570 -0.058 0.000 2.202 248 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 248 I C 2.780 178.803 176.117 -0.156 0.000 1.091 248 I CA 0.906 62.154 61.300 -0.086 0.000 1.368 248 I CB -0.327 37.642 38.000 -0.052 0.000 1.058 248 I HN 0.219 nan 8.210 nan 0.000 0.410 249 R N 0.887 121.288 120.500 -0.166 0.000 2.073 249 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 249 R C 2.324 178.528 176.300 -0.161 0.000 1.134 249 R CA 1.659 57.622 56.100 -0.230 0.000 0.952 249 R CB -1.305 28.897 30.300 -0.163 0.000 0.850 249 R HN 0.431 nan 8.270 nan 0.000 0.433 250 G N 0.520 109.262 108.800 -0.098 0.000 2.408 250 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 250 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 250 G C 1.492 176.350 174.900 -0.070 0.000 1.150 250 G CA 1.091 46.152 45.100 -0.065 0.000 0.776 250 G HN 0.491 nan 8.290 nan 0.000 0.542 251 S N -0.878 114.773 115.700 -0.083 0.000 2.503 251 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 251 S C 0.935 175.484 174.600 -0.085 0.000 0.999 251 S CA 0.574 58.727 58.200 -0.079 0.000 0.914 251 S CB 0.047 63.196 63.200 -0.085 0.000 0.782 251 S HN 0.296 nan 8.310 nan 0.000 0.520 252 Q N 1.718 121.450 119.800 -0.113 0.000 2.447 252 Q HA -0.091 4.249 4.340 -0.000 0.000 0.348 252 Q C -2.490 173.461 176.000 -0.082 0.000 1.421 252 Q CA 0.750 56.485 55.803 -0.112 0.000 0.978 252 Q CB -1.979 26.712 28.738 -0.078 0.000 1.191 252 Q HN 0.530 nan 8.270 nan 0.000 0.371 253 P HA 0.025 nan 4.420 nan 0.000 0.271 253 P C 0.922 178.186 177.300 -0.060 0.000 1.218 253 P CA 0.218 63.272 63.100 -0.076 0.000 0.780 253 P CB 0.729 32.383 31.700 -0.076 0.000 0.901 254 T N -1.042 113.473 114.554 -0.066 0.000 3.035 254 T HA 0.087 4.437 4.350 -0.000 0.000 0.259 254 T C 0.438 175.106 174.700 -0.054 0.000 1.078 254 T CA 0.613 62.679 62.100 -0.055 0.000 1.132 254 T CB -0.028 68.800 68.868 -0.066 0.000 0.900 254 T HN 0.382 nan 8.240 nan 0.000 0.480 255 Q N -0.199 119.561 119.800 -0.066 0.000 2.418 255 Q HA 0.754 5.094 4.340 -0.000 0.000 0.282 255 Q C -1.609 174.353 176.000 -0.063 0.000 1.044 255 Q CA -0.559 55.209 55.803 -0.059 0.000 0.813 255 Q CB 2.697 31.395 28.738 -0.066 0.000 1.428 255 Q HN 0.279 nan 8.270 nan 0.000 0.402 256 L N 0.513 121.702 121.223 -0.057 0.000 2.354 256 L HA 0.859 5.199 4.340 -0.000 0.000 0.269 256 L C -0.922 175.904 176.870 -0.073 0.000 1.005 256 L CA -1.284 53.511 54.840 -0.076 0.000 0.819 256 L CB 2.003 44.012 42.059 -0.083 0.000 1.311 256 L HN 0.296 nan 8.230 nan 0.000 0.423 257 V N 3.197 123.059 119.914 -0.087 0.000 2.443 257 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 257 V C -0.495 175.538 176.094 -0.103 0.000 1.021 257 V CA -0.497 61.762 62.300 -0.068 0.000 0.848 257 V CB 2.020 33.820 31.823 -0.038 0.000 0.998 257 V HN 0.430 nan 8.190 nan 0.000 0.424 258 L N 7.369 128.534 121.223 -0.097 0.000 2.290 258 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 258 L C -0.231 176.618 176.870 -0.034 0.000 1.078 258 L CA 0.454 55.223 54.840 -0.118 0.000 0.815 258 L CB 1.355 43.353 42.059 -0.103 0.000 1.162 258 L HN 0.436 nan 8.230 nan 0.000 0.435 259 V N 5.155 125.055 119.914 -0.023 0.000 2.532 259 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 259 V C -0.843 175.328 176.094 0.128 0.000 1.041 259 V CA -0.615 61.710 62.300 0.041 0.000 0.926 259 V CB 1.386 33.216 31.823 0.012 0.000 0.992 259 V HN 0.924 nan 8.190 nan 0.000 0.457 260 H N 3.035 122.119 119.070 0.023 0.000 3.086 260 H HA 0.446 5.002 4.556 -0.000 0.000 0.353 260 H C -0.602 174.760 175.328 0.057 0.000 1.134 260 H CA -0.699 55.372 56.048 0.039 0.000 1.248 260 H CB 1.229 31.016 29.762 0.042 0.000 1.878 260 H HN 0.631 nan 8.280 nan 0.000 0.527 261 R N 3.690 123.875 120.500 -0.524 0.000 2.267 261 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 261 R C -0.519 175.460 176.300 -0.535 0.000 1.067 261 R CA -0.210 55.672 56.100 -0.365 0.000 0.936 261 R CB 0.305 30.465 30.300 -0.234 0.000 1.006 261 R HN 0.726 nan 8.270 nan 0.000 0.452 262 A N 3.231 125.993 122.820 -0.097 0.000 2.546 262 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 262 A C 1.335 178.980 177.584 0.102 0.000 1.063 262 A CA 0.848 52.919 52.037 0.057 0.000 0.757 262 A CB -0.173 18.907 19.000 0.133 0.000 0.991 262 A HN 1.140 nan 8.150 nan 0.000 0.503 263 G N 0.873 109.727 108.800 0.090 0.000 2.299 263 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 263 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 263 G C 0.518 175.437 174.900 0.032 0.000 1.027 263 G CA 0.507 45.654 45.100 0.077 0.000 0.619 263 G HN 1.127 nan 8.290 nan 0.000 0.513 264 Q N 1.386 121.163 119.800 -0.039 0.000 2.289 264 Q HA 0.467 4.807 4.340 -0.000 0.000 0.273 264 Q C 1.548 177.595 176.000 0.080 0.000 1.029 264 Q CA 1.006 56.799 55.803 -0.015 0.000 0.896 264 Q CB 0.485 29.168 28.738 -0.092 0.000 1.182 264 Q HN 0.551 nan 8.270 nan 0.000 0.385 265 T N -0.330 114.254 114.554 0.050 0.000 2.975 265 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 265 T C -0.228 174.278 174.700 -0.323 0.000 1.003 265 T CA -0.072 61.982 62.100 -0.076 0.000 0.932 265 T CB 0.206 69.031 68.868 -0.072 0.000 1.087 265 T HN 0.627 nan 8.240 nan 0.000 0.512 266 H N 0.683 119.757 119.070 0.008 0.000 2.928 266 H HA 0.477 5.033 4.556 -0.000 0.000 0.371 266 H C -0.461 174.845 175.328 -0.036 0.000 1.186 266 H CA -0.960 55.074 56.048 -0.024 0.000 1.134 266 H CB 1.149 30.891 29.762 -0.034 0.000 1.824 266 H HN 0.065 nan 8.280 nan 0.000 0.554 267 N N 0.474 119.200 118.700 0.043 0.000 2.395 267 N HA -0.078 4.661 4.740 -0.000 0.000 0.246 267 N C 1.060 176.559 175.510 -0.018 0.000 1.246 267 N CA 0.608 53.641 53.050 -0.029 0.000 0.879 267 N CB 1.066 39.454 38.487 -0.165 0.000 1.098 267 N HN 0.866 nan 8.380 nan 0.000 0.444 268 G N 3.178 111.977 108.800 -0.001 0.000 2.434 268 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.214 268 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.214 268 G C 1.187 176.083 174.900 -0.006 0.000 1.202 268 G CA 0.684 45.788 45.100 0.007 0.000 0.788 268 G HN 0.765 nan 8.290 nan 0.000 0.539 269 N N 0.672 119.371 118.700 -0.003 0.000 2.331 269 N HA -0.017 4.723 4.740 -0.000 0.000 0.180 269 N C 0.010 175.491 175.510 -0.049 0.000 1.019 269 N CA 0.546 53.598 53.050 0.004 0.000 0.881 269 N CB 0.126 38.664 38.487 0.085 0.000 0.972 269 N HN 0.173 nan 8.380 nan 0.000 0.435 270 N N 0.453 119.068 118.700 -0.142 0.000 2.791 270 N HA 0.135 4.874 4.740 -0.000 0.000 0.265 270 N C -2.345 173.021 175.510 -0.240 0.000 1.580 270 N CA -0.900 52.041 53.050 -0.182 0.000 0.809 270 N CB 1.530 39.823 38.487 -0.323 0.000 1.178 270 N HN 0.079 nan 8.380 nan 0.000 0.499 271 P HA -0.176 nan 4.420 nan 0.000 0.226 271 P C 1.047 178.302 177.300 -0.076 0.000 1.146 271 P CA 1.314 64.369 63.100 -0.075 0.000 0.773 271 P CB -0.076 31.578 31.700 -0.075 0.000 0.772 272 H N -1.986 117.071 119.070 -0.022 0.000 2.495 272 H HA 0.099 4.655 4.556 -0.000 0.000 0.287 272 H C 0.264 175.649 175.328 0.095 0.000 1.033 272 H CA 0.002 56.056 56.048 0.011 0.000 1.307 272 H CB -1.162 28.596 29.762 -0.008 0.000 1.401 272 H HN -0.154 nan 8.280 nan 0.000 0.555 273 V N 4.746 124.431 119.914 -0.380 0.000 2.368 273 V HA 0.212 4.332 4.120 -0.000 0.000 0.266 273 V C -1.916 174.163 176.094 -0.024 0.000 1.045 273 V CA -1.847 60.328 62.300 -0.209 0.000 0.899 273 V CB 0.985 32.602 31.823 -0.344 0.000 1.006 273 V HN 0.322 nan 8.190 nan 0.000 0.470 274 P HA 0.343 nan 4.420 nan 0.000 0.276 274 P C -0.563 176.654 177.300 -0.138 0.000 1.261 274 P CA -0.401 62.585 63.100 -0.190 0.000 0.800 274 P CB 1.426 33.013 31.700 -0.188 0.000 1.066 275 I N 2.144 122.613 120.570 -0.168 0.000 2.312 275 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 275 I C -1.926 174.145 176.117 -0.077 0.000 1.008 275 I CA -2.399 58.862 61.300 -0.066 0.000 1.226 275 I CB 1.217 39.223 38.000 0.009 0.000 1.371 275 I HN 0.186 nan 8.210 nan 0.000 0.468 276 P HA 0.247 nan 4.420 nan 0.000 0.273 276 P C -2.512 174.755 177.300 -0.054 0.000 1.250 276 P CA -1.213 61.857 63.100 -0.051 0.000 0.793 276 P CB -0.382 31.296 31.700 -0.038 0.000 1.011 277 P HA 0.035 nan 4.420 nan 0.000 0.266 277 P C 1.071 178.336 177.300 -0.058 0.000 1.193 277 P CA 0.250 63.325 63.100 -0.042 0.000 0.770 277 P CB 0.250 31.938 31.700 -0.019 0.000 0.836 278 L N 4.007 125.178 121.223 -0.087 0.000 2.043 278 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 278 L C -0.603 176.245 176.870 -0.036 0.000 1.075 278 L CA 2.124 56.907 54.840 -0.095 0.000 0.752 278 L CB -1.902 40.084 42.059 -0.121 0.000 0.891 278 L HN 0.445 nan 8.230 nan 0.000 0.432 279 P HA -0.168 nan 4.420 nan 0.000 0.218 279 P C 1.282 178.580 177.300 -0.002 0.000 1.148 279 P CA 1.183 64.277 63.100 -0.011 0.000 0.822 279 P CB 0.023 31.715 31.700 -0.014 0.000 0.784 280 E N -0.792 119.403 120.200 -0.009 0.000 2.158 280 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 280 E C 2.086 178.687 176.600 0.002 0.000 0.982 280 E CA 0.747 57.142 56.400 -0.008 0.000 0.823 280 E CB -0.883 28.807 29.700 -0.016 0.000 0.766 280 E HN 0.131 nan 8.360 nan 0.000 0.468 281 V N 1.588 121.510 119.914 0.014 0.000 2.358 281 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 281 V C 2.396 178.580 176.094 0.150 0.000 1.047 281 V CA 1.229 63.570 62.300 0.070 0.000 1.035 281 V CB -0.440 31.432 31.823 0.082 0.000 0.658 281 V HN 0.165 nan 8.190 nan 0.000 0.452 282 I N -0.305 120.323 120.570 0.097 0.000 2.179 282 I HA -0.262 3.907 4.170 -0.000 0.000 0.242 282 I C 2.766 178.937 176.117 0.089 0.000 1.088 282 I CA 1.670 63.030 61.300 0.099 0.000 1.357 282 I CB -0.398 37.627 38.000 0.041 0.000 1.051 282 I HN 0.202 nan 8.210 nan 0.000 0.409 283 R N 0.128 120.656 120.500 0.046 0.000 2.081 283 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 283 R C 2.271 178.583 176.300 0.020 0.000 1.131 283 R CA 1.352 57.468 56.100 0.028 0.000 0.960 283 R CB -0.589 29.716 30.300 0.009 0.000 0.856 283 R HN 0.227 nan 8.270 nan 0.000 0.436 284 L N -0.039 121.179 121.223 -0.007 0.000 1.970 284 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 284 L C 1.846 178.658 176.870 -0.096 0.000 1.071 284 L CA 1.840 56.628 54.840 -0.087 0.000 0.751 284 L CB -0.684 41.268 42.059 -0.178 0.000 0.889 284 L HN 0.097 nan 8.230 nan 0.000 0.432 285 Y N 0.380 120.679 120.300 -0.001 0.000 2.181 285 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 285 Y C 2.599 178.501 175.900 0.002 0.000 1.146 285 Y CA 1.874 59.973 58.100 -0.001 0.000 1.164 285 Y CB -0.392 38.065 38.460 -0.005 0.000 0.982 285 Y HN 0.369 nan 8.280 nan 0.000 0.515 286 E N -0.909 119.382 120.200 0.151 0.000 2.077 286 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 286 E C 2.098 178.741 176.600 0.071 0.000 0.989 286 E CA 1.713 58.168 56.400 0.092 0.000 0.800 286 E CB -0.269 29.471 29.700 0.065 0.000 0.746 286 E HN 0.378 nan 8.360 nan 0.000 0.452 287 T N 0.899 115.483 114.554 0.050 0.000 2.708 287 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 287 T C 2.103 176.836 174.700 0.054 0.000 1.037 287 T CA 1.135 63.258 62.100 0.038 0.000 1.146 287 T CB -0.185 68.689 68.868 0.011 0.000 0.865 287 T HN -0.024 nan 8.240 nan 0.000 0.435 288 V N 1.624 121.561 119.914 0.038 0.000 2.343 288 V HA -0.147 3.972 4.120 -0.000 0.000 0.247 288 V C 2.858 179.003 176.094 0.084 0.000 1.051 288 V CA 1.665 63.991 62.300 0.044 0.000 1.036 288 V CB -1.163 30.654 31.823 -0.009 0.000 0.654 288 V HN 0.523 nan 8.190 nan 0.000 0.451 289 A N 0.607 123.477 122.820 0.083 0.000 1.933 289 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 289 A C 2.463 180.132 177.584 0.141 0.000 1.175 289 A CA 2.132 54.206 52.037 0.062 0.000 0.628 289 A CB -0.583 18.451 19.000 0.055 0.000 0.814 289 A HN 0.685 nan 8.150 nan 0.000 0.444 290 S N -1.635 114.171 115.700 0.176 0.000 2.528 290 S HA 0.340 4.809 4.470 -0.000 0.000 0.219 290 S C 1.431 176.211 174.600 0.299 0.000 0.985 290 S CA 1.042 59.376 58.200 0.224 0.000 0.914 290 S CB -0.561 62.705 63.200 0.110 0.000 0.776 290 S HN 1.913 nan 8.310 nan 0.000 0.526 291 G N 1.321 110.314 108.800 0.322 0.000 2.283 291 G HA2 0.033 3.993 3.960 -0.000 0.000 0.280 291 G HA3 0.033 3.993 3.960 -0.000 0.000 0.280 291 G C 0.994 175.915 174.900 0.034 0.000 1.029 291 G CA 0.260 45.496 45.100 0.228 0.000 0.840 291 G HN 1.825 nan 8.290 nan 0.000 0.505 292 G N -1.539 107.286 108.800 0.040 0.000 2.283 292 G HA2 0.264 4.224 3.960 -0.000 0.000 0.280 292 G HA3 0.264 4.224 3.960 -0.000 0.000 0.280 292 G C 1.860 176.743 174.900 -0.029 0.000 1.029 292 G CA 0.969 46.070 45.100 0.002 0.000 0.840 292 G HN 2.680 nan 8.290 nan 0.000 0.505 293 G N -2.417 106.362 108.800 -0.034 0.000 2.211 293 G HA2 0.172 4.132 3.960 -0.000 0.000 0.201 293 G HA3 0.172 4.132 3.960 -0.000 0.000 0.201 293 G C 1.357 176.168 174.900 -0.148 0.000 0.997 293 G CA 1.112 46.175 45.100 -0.063 0.000 0.652 293 G HN 1.924 nan 8.290 nan 0.000 0.500 294 A N -0.631 122.014 122.820 -0.292 0.000 1.970 294 A HA 0.641 4.960 4.320 -0.000 0.000 0.216 294 A C 0.757 177.902 177.584 -0.731 0.000 1.170 294 A CA 1.249 52.928 52.037 -0.596 0.000 0.645 294 A CB -0.152 18.305 19.000 -0.905 0.000 0.816 294 A HN 0.682 nan 8.150 nan 0.000 0.447 295 F N -1.434 118.514 119.950 -0.002 0.000 2.575 295 F HA 0.606 5.133 4.527 -0.000 0.000 0.330 295 F C 1.007 176.806 175.800 -0.002 0.000 1.056 295 F CA -1.286 56.713 58.000 -0.002 0.000 0.964 295 F CB 0.588 39.588 39.000 -0.001 0.000 1.258 295 F HN 0.054 nan 8.300 nan 0.000 0.484 296 G N 0.239 109.156 108.800 0.195 0.000 2.441 296 G HA2 0.310 4.270 3.960 -0.000 0.000 0.243 296 G HA3 0.310 4.270 3.960 -0.000 0.000 0.243 296 G C -0.261 174.696 174.900 0.096 0.000 1.281 296 G CA -0.400 44.761 45.100 0.101 0.000 0.854 296 G HN 0.588 nan 8.290 nan 0.000 0.560 297 T N 0.721 115.312 114.554 0.061 0.000 2.891 297 T HA 0.184 4.534 4.350 -0.000 0.000 0.296 297 T C 0.373 175.096 174.700 0.038 0.000 1.025 297 T CA 0.335 62.465 62.100 0.049 0.000 1.149 297 T CB 0.488 69.374 68.868 0.030 0.000 1.007 297 T HN 0.295 nan 8.240 nan 0.000 0.528 298 V N 8.042 127.978 119.914 0.038 0.000 2.376 298 V HA 0.370 4.489 4.120 -0.000 0.000 0.287 298 V C -2.031 174.073 176.094 0.017 0.000 1.015 298 V CA -1.779 60.532 62.300 0.018 0.000 0.834 298 V CB 1.485 33.315 31.823 0.012 0.000 1.001 298 V HN 0.721 nan 8.190 nan 0.000 0.428 299 P HA 0.349 nan 4.420 nan 0.000 0.286 299 P C -0.570 176.727 177.300 -0.005 0.000 1.261 299 P CA -0.421 62.682 63.100 0.005 0.000 0.821 299 P CB 1.914 33.614 31.700 -0.000 0.000 1.013 300 V N 3.861 123.774 119.914 -0.001 0.000 2.405 300 V HA 0.003 4.123 4.120 -0.000 0.000 0.264 300 V C 1.844 177.930 176.094 -0.014 0.000 1.048 300 V CA 0.105 62.395 62.300 -0.017 0.000 0.966 300 V CB 0.695 32.511 31.823 -0.012 0.000 1.015 300 V HN 0.501 nan 8.190 nan 0.000 0.477 301 V N 2.634 122.536 119.914 -0.020 0.000 3.235 301 V HA 0.609 4.728 4.120 -0.000 0.000 0.259 301 V C 0.795 176.884 176.094 -0.009 0.000 1.133 301 V CA 1.124 63.415 62.300 -0.014 0.000 1.128 301 V CB -0.204 31.608 31.823 -0.019 0.000 0.757 301 V HN 0.885 nan 8.190 nan 0.000 0.469 302 G N -0.632 108.161 108.800 -0.011 0.000 2.506 302 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 302 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 302 G C -1.815 173.084 174.900 -0.002 0.000 1.425 302 G CA -0.806 44.293 45.100 -0.002 0.000 0.788 302 G HN 0.168 nan 8.290 nan 0.000 0.490 303 I N 0.786 121.364 120.570 0.013 0.000 2.465 303 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 303 I C 0.376 176.520 176.117 0.045 0.000 1.014 303 I CA -0.953 60.363 61.300 0.027 0.000 1.093 303 I CB 2.216 40.240 38.000 0.039 0.000 1.267 303 I HN 0.647 nan 8.210 nan 0.000 0.431 304 A N 7.124 129.973 122.820 0.048 0.000 2.294 304 A HA 0.565 4.885 4.320 -0.000 0.000 0.316 304 A C -0.812 176.822 177.584 0.083 0.000 1.359 304 A CA -0.374 51.697 52.037 0.057 0.000 0.956 304 A CB 0.310 19.330 19.000 0.034 0.000 1.155 304 A HN 0.587 nan 8.150 nan 0.000 0.544 305 L N 3.035 124.319 121.223 0.100 0.000 2.265 305 L HA 0.304 4.643 4.340 -0.000 0.000 0.288 305 L C 0.123 177.049 176.870 0.092 0.000 1.058 305 L CA -0.182 54.727 54.840 0.116 0.000 0.809 305 L CB 0.843 42.981 42.059 0.132 0.000 1.179 305 L HN 0.702 nan 8.230 nan 0.000 0.429 306 N N 2.405 121.146 118.700 0.068 0.000 2.401 306 N HA 0.100 4.840 4.740 -0.000 0.000 0.255 306 N C 0.289 175.860 175.510 0.102 0.000 1.110 306 N CA 0.455 53.545 53.050 0.066 0.000 0.949 306 N CB 0.861 39.374 38.487 0.044 0.000 1.110 306 N HN 0.740 nan 8.380 nan 0.000 0.490 307 T N 0.210 114.799 114.554 0.059 0.000 3.182 307 T HA 0.300 4.650 4.350 -0.000 0.000 0.277 307 T C 1.452 176.078 174.700 -0.123 0.000 1.013 307 T CA 0.115 62.187 62.100 -0.047 0.000 0.900 307 T CB 0.126 68.992 68.868 -0.003 0.000 1.098 307 T HN 0.304 nan 8.240 nan 0.000 0.543 308 A N 2.937 125.766 122.820 0.015 0.000 1.986 308 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 308 A C 2.180 179.772 177.584 0.013 0.000 1.171 308 A CA 1.841 53.883 52.037 0.009 0.000 0.640 308 A CB -1.068 17.961 19.000 0.049 0.000 0.811 308 A HN 0.909 nan 8.150 nan 0.000 0.451 309 H N -1.356 117.711 119.070 -0.005 0.000 2.556 309 H HA 0.327 4.883 4.556 -0.000 0.000 0.268 309 H C 0.329 175.665 175.328 0.012 0.000 0.996 309 H CA 0.147 56.195 56.048 0.001 0.000 1.157 309 H CB -0.606 29.155 29.762 -0.002 0.000 1.355 309 H HN 0.393 nan 8.280 nan 0.000 0.597 310 L N 2.240 123.225 121.223 -0.397 0.000 2.334 310 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 310 L C 0.058 176.878 176.870 -0.084 0.000 1.020 310 L CA -1.330 53.361 54.840 -0.247 0.000 0.812 310 L CB 1.635 43.511 42.059 -0.304 0.000 1.264 310 L HN 0.126 nan 8.230 nan 0.000 0.439 311 D N -0.609 119.783 120.400 -0.014 0.000 2.360 311 D HA -0.051 4.589 4.640 -0.000 0.000 0.242 311 D C 0.759 177.106 176.300 0.077 0.000 1.184 311 D CA -0.348 53.672 54.000 0.034 0.000 0.930 311 D CB 0.743 41.574 40.800 0.051 0.000 1.161 311 D HN 0.654 nan 8.370 nan 0.000 0.447 312 E N -0.091 120.174 120.200 0.109 0.000 2.085 312 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 312 E C 1.553 178.269 176.600 0.193 0.000 0.994 312 E CA 0.911 57.419 56.400 0.180 0.000 0.801 312 E CB -0.281 29.529 29.700 0.184 0.000 0.743 312 E HN 0.622 nan 8.360 nan 0.000 0.453 313 Y N 0.466 120.797 120.300 0.053 0.000 2.128 313 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 313 Y C 2.084 177.997 175.900 0.022 0.000 1.154 313 Y CA 2.028 60.147 58.100 0.030 0.000 1.149 313 Y CB -0.498 37.973 38.460 0.018 0.000 0.976 313 Y HN 0.155 nan 8.280 nan 0.000 0.505 314 A N 0.241 123.198 122.820 0.227 0.000 1.898 314 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 314 A C 2.413 180.016 177.584 0.032 0.000 1.181 314 A CA 1.672 53.780 52.037 0.117 0.000 0.620 314 A CB -1.504 17.550 19.000 0.090 0.000 0.819 314 A HN 0.603 nan 8.150 nan 0.000 0.442 315 A N 0.194 123.045 122.820 0.052 0.000 1.873 315 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 315 A C 2.114 179.734 177.584 0.060 0.000 1.193 315 A CA 2.031 54.119 52.037 0.084 0.000 0.629 315 A CB -0.574 18.549 19.000 0.205 0.000 0.826 315 A HN 0.541 nan 8.150 nan 0.000 0.447 316 K N -0.814 119.581 120.400 -0.007 0.000 2.103 316 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 316 K C 2.153 178.671 176.600 -0.136 0.000 1.048 316 K CA 1.624 57.815 56.287 -0.159 0.000 0.930 316 K CB -0.151 32.200 32.500 -0.247 0.000 0.716 316 K HN 0.720 nan 8.250 nan 0.000 0.444 317 E N 0.480 120.599 120.200 -0.135 0.000 2.106 317 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 317 E C 1.913 178.512 176.600 -0.001 0.000 0.984 317 E CA 0.847 57.190 56.400 -0.097 0.000 0.806 317 E CB 0.022 29.655 29.700 -0.113 0.000 0.750 317 E HN 0.324 nan 8.360 nan 0.000 0.458 318 A N 0.855 123.681 122.820 0.011 0.000 1.930 318 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 318 A C 2.094 179.732 177.584 0.089 0.000 1.175 318 A CA 0.978 53.045 52.037 0.049 0.000 0.627 318 A CB -0.490 18.532 19.000 0.037 0.000 0.815 318 A HN 0.289 nan 8.150 nan 0.000 0.443 319 I N -0.225 120.374 120.570 0.048 0.000 2.179 319 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 319 I C 2.998 179.132 176.117 0.028 0.000 1.088 319 I CA 1.104 62.427 61.300 0.037 0.000 1.357 319 I CB -0.336 37.654 38.000 -0.017 0.000 1.051 319 I HN 0.352 nan 8.210 nan 0.000 0.409 320 A N -0.104 122.717 122.820 0.001 0.000 1.908 320 A HA -0.308 4.011 4.320 -0.000 0.000 0.218 320 A C 2.349 179.952 177.584 0.032 0.000 1.181 320 A CA 1.935 53.969 52.037 -0.006 0.000 0.627 320 A CB -1.090 17.891 19.000 -0.032 0.000 0.818 320 A HN 0.541 nan 8.150 nan 0.000 0.445 321 H N -0.126 118.934 119.070 -0.016 0.000 2.321 321 H HA -0.104 4.451 4.556 -0.000 0.000 0.300 321 H C 1.993 177.325 175.328 0.007 0.000 1.087 321 H CA 2.081 58.129 56.048 -0.000 0.000 1.319 321 H CB -0.264 29.506 29.762 0.013 0.000 1.379 321 H HN 0.428 nan 8.280 nan 0.000 0.501 322 T N 1.307 115.955 114.554 0.156 0.000 2.803 322 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 322 T C 2.284 176.987 174.700 0.005 0.000 1.052 322 T CA 1.307 63.466 62.100 0.097 0.000 1.136 322 T CB -0.112 68.829 68.868 0.123 0.000 0.864 322 T HN 0.308 nan 8.240 nan 0.000 0.467 323 I N 1.037 121.600 120.570 -0.010 0.000 2.286 323 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 323 I C 2.891 178.973 176.117 -0.058 0.000 1.104 323 I CA 0.868 62.151 61.300 -0.028 0.000 1.397 323 I CB -0.421 37.565 38.000 -0.025 0.000 1.072 323 I HN 0.173 nan 8.210 nan 0.000 0.417 324 A N 0.279 123.041 122.820 -0.096 0.000 1.902 324 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 324 A C 2.341 179.839 177.584 -0.144 0.000 1.181 324 A CA 1.819 53.781 52.037 -0.125 0.000 0.623 324 A CB -0.565 18.336 19.000 -0.165 0.000 0.818 324 A HN 0.474 nan 8.150 nan 0.000 0.443 325 E N -0.525 119.558 120.200 -0.195 0.000 2.046 325 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 325 E C 2.141 178.696 176.600 -0.074 0.000 0.982 325 E CA 1.876 58.186 56.400 -0.151 0.000 0.800 325 E CB -0.081 29.527 29.700 -0.154 0.000 0.756 325 E HN 0.728 nan 8.360 nan 0.000 0.449 326 T N -3.647 110.875 114.554 -0.053 0.000 3.010 326 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 326 T C 1.524 176.207 174.700 -0.027 0.000 1.047 326 T CA 0.865 62.947 62.100 -0.031 0.000 1.140 326 T CB 0.330 69.187 68.868 -0.018 0.000 0.885 326 T HN 0.339 nan 8.240 nan 0.000 0.464 327 G N 1.280 110.061 108.800 -0.031 0.000 2.136 327 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 327 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 327 G C -0.166 174.724 174.900 -0.017 0.000 0.989 327 G CA 0.279 45.364 45.100 -0.025 0.000 0.682 327 G HN 0.655 nan 8.290 nan 0.000 0.522 328 L N -0.190 121.025 121.223 -0.013 0.000 2.319 328 L HA 0.572 4.911 4.340 -0.000 0.000 0.267 328 L C -1.998 174.870 176.870 -0.004 0.000 1.011 328 L CA -2.687 52.149 54.840 -0.007 0.000 0.818 328 L CB 1.713 43.769 42.059 -0.004 0.000 1.316 328 L HN -0.183 nan 8.230 nan 0.000 0.432 329 P HA 0.016 nan 4.420 nan 0.000 0.266 329 P C -1.022 176.284 177.300 0.010 0.000 1.195 329 P CA -0.150 62.951 63.100 0.003 0.000 0.768 329 P CB 0.494 32.198 31.700 0.006 0.000 0.838 330 C N 2.519 121.827 119.300 0.013 0.000 3.171 330 C HA 0.810 5.270 4.460 -0.000 0.000 0.336 330 C C -0.775 174.235 174.990 0.033 0.000 1.198 330 C CA 0.239 59.274 59.018 0.028 0.000 1.319 330 C CB 1.086 28.847 27.740 0.033 0.000 1.682 330 C HN 0.730 nan 8.230 nan 0.000 0.497 331 T N 1.779 116.372 114.554 0.065 0.000 2.700 331 T HA 0.354 4.704 4.350 -0.000 0.000 0.307 331 T C -2.372 172.423 174.700 0.159 0.000 1.580 331 T CA -0.155 62.009 62.100 0.107 0.000 0.992 331 T CB 1.500 70.433 68.868 0.108 0.000 1.577 331 T HN 0.861 nan 8.240 nan 0.000 0.496 332 D N 2.162 122.727 120.400 0.275 0.000 2.428 332 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 332 D C 1.791 178.186 176.300 0.157 0.000 1.123 332 D CA -0.253 53.863 54.000 0.193 0.000 0.869 332 D CB 1.179 42.083 40.800 0.173 0.000 1.032 332 D HN 0.434 nan 8.370 nan 0.000 0.506 333 V N 2.692 122.664 119.914 0.096 0.000 2.490 333 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 333 V C 1.900 178.025 176.094 0.051 0.000 1.061 333 V CA 1.046 63.392 62.300 0.077 0.000 1.064 333 V CB -0.710 31.140 31.823 0.044 0.000 0.670 333 V HN 0.376 nan 8.190 nan 0.000 0.461 334 V N 0.443 120.372 119.914 0.025 0.000 2.358 334 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 334 V C 2.849 178.904 176.094 -0.066 0.000 1.047 334 V CA 2.597 64.907 62.300 0.017 0.000 1.035 334 V CB -0.806 31.034 31.823 0.030 0.000 0.658 334 V HN 0.580 nan 8.190 nan 0.000 0.452 335 R N -0.873 119.519 120.500 -0.180 0.000 2.062 335 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 335 R C 1.802 177.745 176.300 -0.595 0.000 1.125 335 R CA 1.653 57.462 56.100 -0.484 0.000 0.966 335 R CB -0.019 29.809 30.300 -0.788 0.000 0.861 335 R HN 0.480 nan 8.270 nan 0.000 0.433 336 F N -0.693 119.266 119.950 0.015 0.000 2.682 336 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 336 F C 0.524 176.335 175.800 0.019 0.000 1.093 336 F CA 0.381 58.389 58.000 0.012 0.000 1.244 336 F CB 1.378 40.382 39.000 0.007 0.000 1.052 336 F HN 0.225 nan 8.300 nan 0.000 0.573 337 G N 0.409 109.297 108.800 0.148 0.000 2.617 337 G HA2 0.200 4.159 3.960 -0.000 0.000 0.686 337 G HA3 0.200 4.159 3.960 -0.000 0.000 0.686 337 G C 0.345 175.308 174.900 0.105 0.000 1.214 337 G CA -0.609 44.559 45.100 0.113 0.000 0.796 337 G HN 0.359 nan 8.290 nan 0.000 0.654 338 A N 0.158 123.029 122.820 0.084 0.000 2.208 338 A HA 0.257 4.577 4.320 -0.000 0.000 0.209 338 A C 1.879 179.505 177.584 0.069 0.000 1.161 338 A CA 1.895 53.972 52.037 0.067 0.000 0.782 338 A CB -0.246 18.783 19.000 0.048 0.000 0.816 338 A HN 0.702 nan 8.150 nan 0.000 0.477 339 D N 0.249 120.694 120.400 0.075 0.000 2.126 339 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 339 D C 2.013 178.349 176.300 0.060 0.000 1.001 339 D CA 1.622 55.665 54.000 0.071 0.000 0.841 339 D CB -0.439 40.400 40.800 0.065 0.000 0.949 339 D HN 0.203 nan 8.370 nan 0.000 0.446 340 V N 0.767 120.712 119.914 0.052 0.000 2.252 340 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 340 V C 2.595 178.711 176.094 0.037 0.000 1.056 340 V CA 1.429 63.752 62.300 0.038 0.000 1.022 340 V CB -0.496 31.345 31.823 0.030 0.000 0.641 340 V HN 0.239 nan 8.190 nan 0.000 0.445 341 L N -1.167 120.080 121.223 0.041 0.000 2.156 341 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 341 L C 2.400 179.291 176.870 0.035 0.000 1.095 341 L CA 0.797 55.656 54.840 0.032 0.000 0.770 341 L CB -0.531 41.547 42.059 0.031 0.000 0.914 341 L HN 0.332 nan 8.230 nan 0.000 0.439 342 L N 0.174 121.427 121.223 0.051 0.000 2.046 342 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 342 L C 2.060 178.962 176.870 0.055 0.000 1.077 342 L CA 1.845 56.723 54.840 0.063 0.000 0.747 342 L CB -0.666 41.451 42.059 0.096 0.000 0.896 342 L HN 0.177 nan 8.230 nan 0.000 0.432 343 D N -0.044 120.391 120.400 0.060 0.000 2.092 343 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 343 D C 2.216 178.534 176.300 0.030 0.000 0.994 343 D CA 1.691 55.724 54.000 0.055 0.000 0.828 343 D CB -0.347 40.483 40.800 0.050 0.000 0.963 343 D HN 0.469 nan 8.370 nan 0.000 0.450 344 A N 1.047 123.879 122.820 0.020 0.000 1.892 344 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 344 A C 1.659 179.239 177.584 -0.007 0.000 1.188 344 A CA 0.953 52.994 52.037 0.007 0.000 0.631 344 A CB -0.730 18.274 19.000 0.006 0.000 0.822 344 A HN 0.127 nan 8.150 nan 0.000 0.447 348 N N 0.000 118.688 118.700 -0.020 0.000 1.763 348 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 348 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 348 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667