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 1umf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 N N 1.199 119.938 118.700 0.066 0.000 2.276 2 N HA 0.192 4.935 4.740 0.005 0.000 0.212 2 N C -0.980 174.572 175.510 0.070 0.000 1.127 2 N CA -0.126 52.969 53.050 0.075 0.000 0.834 2 N CB 0.420 38.952 38.487 0.076 0.000 1.014 2 N HN 0.555 nan 8.380 nan 0.000 0.491 3 T N 1.125 115.716 114.554 0.062 0.000 2.861 3 T HA 0.471 4.824 4.350 0.005 0.000 0.287 3 T C -1.035 173.702 174.700 0.061 0.000 1.003 3 T CA -0.634 61.502 62.100 0.061 0.000 0.977 3 T CB 1.960 70.861 68.868 0.054 0.000 0.996 3 T HN 0.186 nan 8.240 nan 0.000 0.448 4 L N 2.845 124.108 121.223 0.066 0.000 2.341 4 L HA 0.842 5.185 4.340 0.005 0.000 0.278 4 L C 0.122 177.032 176.870 0.066 0.000 1.005 4 L CA 0.726 55.605 54.840 0.064 0.000 0.818 4 L CB 0.850 42.951 42.059 0.069 0.000 1.259 4 L HN 0.972 nan 8.230 nan 0.000 0.418 5 G N 3.427 112.262 108.800 0.059 0.000 2.662 5 G HA2 -0.137 3.826 3.960 0.005 0.000 0.686 5 G HA3 -0.137 3.826 3.960 0.005 0.000 0.686 5 G C -0.349 174.596 174.900 0.075 0.000 1.271 5 G CA 0.047 45.185 45.100 0.063 0.000 0.816 5 G HN 0.976 nan 8.290 nan 0.000 0.608 6 R N -0.159 120.387 120.500 0.076 0.000 2.084 6 R HA 0.518 4.861 4.340 0.005 0.000 0.209 6 R C 2.168 178.647 176.300 0.298 0.000 1.173 6 R CA 1.703 57.867 56.100 0.106 0.000 1.053 6 R CB -0.294 29.989 30.300 -0.028 0.000 0.948 6 R HN 0.570 nan 8.270 nan 0.000 0.460 7 F N -0.778 119.190 119.950 0.030 0.000 2.315 7 F HA 0.214 4.744 4.527 0.005 0.000 0.284 7 F C 0.338 176.153 175.800 0.025 0.000 1.049 7 F CA -0.703 57.313 58.000 0.027 0.000 1.323 7 F CB 0.247 39.264 39.000 0.028 0.000 1.113 7 F HN -0.033 nan 8.300 nan 0.000 0.544 8 L N 2.492 123.858 121.223 0.238 0.000 2.312 8 L HA 0.237 4.580 4.340 0.005 0.000 0.287 8 L C -0.333 176.606 176.870 0.115 0.000 1.091 8 L CA 0.129 55.051 54.840 0.137 0.000 0.846 8 L CB 0.033 42.162 42.059 0.116 0.000 1.219 8 L HN -0.018 nan 8.230 nan 0.000 0.439 9 R N 5.219 125.776 120.500 0.095 0.000 2.310 9 R HA 0.457 4.800 4.340 0.005 0.000 0.324 9 R C -1.156 175.187 176.300 0.072 0.000 0.955 9 R CA -1.040 55.110 56.100 0.083 0.000 0.830 9 R CB 1.600 31.947 30.300 0.078 0.000 1.154 9 R HN 0.470 nan 8.270 nan 0.000 0.458 10 L N 2.591 123.863 121.223 0.082 0.000 2.257 10 L HA 0.354 4.697 4.340 0.005 0.000 0.290 10 L C -0.767 176.144 176.870 0.069 0.000 1.044 10 L CA 0.452 55.346 54.840 0.090 0.000 0.810 10 L CB 1.640 43.771 42.059 0.120 0.000 1.193 10 L HN 0.511 nan 8.230 nan 0.000 0.425 11 T N 3.470 118.048 114.554 0.041 0.000 2.807 11 T HA 0.490 4.843 4.350 0.005 0.000 0.279 11 T C -0.276 174.440 174.700 0.028 0.000 0.993 11 T CA -0.407 61.719 62.100 0.044 0.000 0.970 11 T CB 1.446 70.340 68.868 0.043 0.000 0.950 11 T HN 0.716 nan 8.240 nan 0.000 0.441 12 T N 1.092 115.690 114.554 0.074 0.000 2.940 12 T HA 0.512 4.865 4.350 0.005 0.000 0.288 12 T C 0.321 175.168 174.700 0.246 0.000 1.033 12 T CA -0.773 61.382 62.100 0.092 0.000 1.033 12 T CB 0.479 69.400 68.868 0.088 0.000 1.079 12 T HN 0.342 nan 8.240 nan 0.000 0.496 13 F N 2.268 122.189 119.950 -0.049 0.000 2.502 13 F HA 0.319 4.849 4.527 0.005 0.000 0.298 13 F C 1.990 177.785 175.800 -0.008 0.000 1.111 13 F CA 0.538 58.516 58.000 -0.038 0.000 1.445 13 F CB -1.075 37.894 39.000 -0.053 0.000 1.081 13 F HN 1.008 nan 8.300 nan 0.000 0.558 14 G N 0.736 109.655 108.800 0.199 0.000 2.828 14 G HA2 -0.207 3.756 3.960 0.005 0.000 0.463 14 G HA3 -0.207 3.756 3.960 0.005 0.000 0.463 14 G C -0.257 174.717 174.900 0.123 0.000 1.394 14 G CA -0.486 44.696 45.100 0.137 0.000 0.862 14 G HN 0.306 nan 8.290 nan 0.000 0.540 15 E N -0.214 120.050 120.200 0.107 0.000 2.608 15 E HA 0.365 4.718 4.350 0.005 0.000 0.259 15 E C 0.436 177.088 176.600 0.087 0.000 0.951 15 E CA 0.787 57.239 56.400 0.085 0.000 0.945 15 E CB 0.564 30.291 29.700 0.044 0.000 0.916 15 E HN 1.820 nan 8.360 nan 0.000 0.477 16 S N 1.618 117.380 115.700 0.104 0.000 2.596 16 S HA 0.351 4.824 4.470 0.005 0.000 0.270 16 S C 0.013 174.710 174.600 0.162 0.000 1.155 16 S CA -0.767 57.514 58.200 0.135 0.000 0.827 16 S CB 1.115 64.361 63.200 0.076 0.000 1.130 16 S HN 0.772 nan 8.310 nan 0.000 0.467 17 H N -0.362 118.709 119.070 0.001 0.000 2.784 17 H HA 0.369 4.928 4.556 0.006 0.000 0.273 17 H C 0.648 175.975 175.328 -0.000 0.000 1.112 17 H CA 0.078 56.119 56.048 -0.011 0.000 1.162 17 H CB -0.567 29.174 29.762 -0.035 0.000 1.586 17 H HN 0.766 nan 8.280 nan 0.000 0.548 18 G N 1.195 109.858 108.800 -0.228 0.000 2.535 18 G HA2 0.039 4.002 3.960 0.005 0.000 0.282 18 G HA3 0.039 4.002 3.960 0.005 0.000 0.282 18 G C 0.591 175.470 174.900 -0.036 0.000 1.350 18 G CA 0.125 45.127 45.100 -0.164 0.000 1.039 18 G HN 0.380 nan 8.290 nan 0.000 0.509 19 D N -1.745 118.654 120.400 -0.001 0.000 2.339 19 D HA 0.009 4.652 4.640 0.005 0.000 0.217 19 D C 0.236 176.593 176.300 0.094 0.000 1.050 19 D CA 0.112 54.140 54.000 0.046 0.000 0.856 19 D CB 0.342 41.173 40.800 0.051 0.000 0.922 19 D HN 0.047 nan 8.370 nan 0.000 0.518 20 V N 1.257 121.216 119.914 0.075 0.000 2.638 20 V HA 0.429 4.552 4.120 0.005 0.000 0.306 20 V C -0.719 175.382 176.094 0.011 0.000 1.052 20 V CA -1.058 61.274 62.300 0.053 0.000 0.885 20 V CB 1.995 33.893 31.823 0.125 0.000 0.999 20 V HN 0.042 nan 8.190 nan 0.000 0.424 21 I N 2.719 123.249 120.570 -0.066 0.000 2.785 21 I HA 0.998 5.171 4.170 0.005 0.000 0.302 21 I C 0.163 176.141 176.117 -0.232 0.000 1.069 21 I CA -0.067 61.199 61.300 -0.058 0.000 1.045 21 I CB 2.137 40.131 38.000 -0.010 0.000 1.236 21 I HN 0.770 nan 8.210 nan 0.000 0.429 22 G N 3.019 111.548 108.800 -0.452 0.000 2.708 22 G HA2 0.821 4.784 3.960 0.005 0.000 0.289 22 G HA3 0.821 4.784 3.960 0.005 0.000 0.289 22 G C -1.263 173.059 174.900 -0.964 0.000 1.416 22 G CA -0.369 44.204 45.100 -0.878 0.000 0.829 22 G HN 1.083 nan 8.290 nan 0.000 0.480 23 G N -2.269 105.821 108.800 -1.185 0.000 2.559 23 G HA2 0.705 4.668 3.960 0.005 0.000 0.291 23 G HA3 0.705 4.668 3.960 0.005 0.000 0.291 23 G C -1.983 172.246 174.900 -1.119 0.000 1.424 23 G CA 0.029 44.559 45.100 -0.950 0.000 0.786 23 G HN 1.689 nan 8.290 nan 0.000 0.485 24 V N -0.171 119.405 119.914 -0.562 0.000 2.851 24 V HA 0.755 4.878 4.120 0.005 0.000 0.307 24 V C -1.691 174.353 176.094 -0.084 0.000 1.129 24 V CA -0.841 61.263 62.300 -0.326 0.000 0.932 24 V CB 1.796 33.515 31.823 -0.174 0.000 1.024 24 V HN 0.963 nan 8.190 nan 0.000 0.426 25 L N 5.367 126.593 121.223 0.006 0.000 2.280 25 L HA 0.711 5.054 4.340 0.005 0.000 0.287 25 L C -0.623 176.237 176.870 -0.018 0.000 1.023 25 L CA 0.296 55.162 54.840 0.043 0.000 0.819 25 L CB 1.325 43.429 42.059 0.075 0.000 1.212 25 L HN 0.858 nan 8.230 nan 0.000 0.420 26 D N 3.165 123.568 120.400 0.005 0.000 2.185 26 D HA 0.665 5.308 4.640 0.005 0.000 0.247 26 D C 0.768 177.073 176.300 0.008 0.000 1.027 26 D CA 0.675 54.673 54.000 -0.004 0.000 0.861 26 D CB 1.607 42.410 40.800 0.004 0.000 1.202 26 D HN 0.800 nan 8.370 nan 0.000 0.453 27 G N 2.801 111.594 108.800 -0.012 0.000 2.144 27 G HA2 -0.191 3.772 3.960 0.005 0.000 0.218 27 G HA3 -0.191 3.772 3.960 0.005 0.000 0.218 27 G C 0.150 175.051 174.900 0.001 0.000 0.988 27 G CA -0.232 44.863 45.100 -0.009 0.000 0.659 27 G HN 0.416 nan 8.290 nan 0.000 0.522 28 M N 0.998 120.592 119.600 -0.012 0.000 2.200 28 M HA 0.275 4.758 4.480 0.005 0.000 0.355 28 M C -1.990 174.309 176.300 -0.002 0.000 1.283 28 M CA -1.735 53.563 55.300 -0.004 0.000 1.124 28 M CB 0.180 32.759 32.600 -0.035 0.000 1.625 28 M HN -0.054 nan 8.290 nan 0.000 0.463 29 P HA 0.082 nan 4.420 nan 0.000 0.272 29 P C -0.425 176.887 177.300 0.020 0.000 1.223 29 P CA -0.230 62.874 63.100 0.006 0.000 0.784 29 P CB 0.476 32.182 31.700 0.010 0.000 0.923 30 S N 0.689 116.398 115.700 0.014 0.000 2.614 30 S HA 0.477 4.950 4.470 0.005 0.000 0.265 30 S C 1.097 175.728 174.600 0.051 0.000 1.303 30 S CA 0.183 58.405 58.200 0.036 0.000 1.000 30 S CB 0.120 63.329 63.200 0.015 0.000 0.935 30 S HN 0.953 nan 8.310 nan 0.000 0.551 31 G N 0.252 109.107 108.800 0.092 0.000 2.136 31 G HA2 -0.205 3.758 3.960 0.005 0.000 0.242 31 G HA3 -0.205 3.758 3.960 0.005 0.000 0.242 31 G C -0.151 174.930 174.900 0.301 0.000 0.989 31 G CA 0.122 45.269 45.100 0.077 0.000 0.682 31 G HN 0.795 nan 8.290 nan 0.000 0.522 32 I N 0.736 121.505 120.570 0.332 0.000 2.331 32 I HA 0.272 4.445 4.170 0.005 0.000 0.292 32 I C 0.813 177.035 176.117 0.175 0.000 0.998 32 I CA -0.748 60.699 61.300 0.245 0.000 1.267 32 I CB 1.480 39.547 38.000 0.113 0.000 1.386 32 I HN 0.045 nan 8.210 nan 0.000 0.476 33 K N 6.911 127.278 120.400 -0.054 0.000 2.412 33 K HA 0.176 4.499 4.320 0.005 0.000 0.284 33 K C -0.319 176.066 176.600 -0.359 0.000 1.046 33 K CA -0.509 55.401 56.287 -0.629 0.000 0.999 33 K CB 0.514 32.706 32.500 -0.513 0.000 0.941 33 K HN 0.419 nan 8.250 nan 0.000 0.474 34 I N 4.271 124.594 120.570 -0.412 0.000 2.505 34 I HA -0.057 4.116 4.170 0.005 0.000 0.287 34 I C 0.460 176.287 176.117 -0.483 0.000 1.104 34 I CA 0.183 61.236 61.300 -0.412 0.000 1.387 34 I CB 0.526 38.180 38.000 -0.577 0.000 1.404 34 I HN 0.659 nan 8.210 nan 0.000 0.528 35 D N 6.851 127.027 120.400 -0.373 0.000 2.522 35 D HA 0.028 4.671 4.640 0.005 0.000 0.218 35 D C 0.932 177.063 176.300 -0.281 0.000 1.149 35 D CA -0.339 53.502 54.000 -0.264 0.000 0.981 35 D CB 0.249 40.935 40.800 -0.191 0.000 1.041 35 D HN 0.317 nan 8.370 nan 0.000 0.518 36 Y N 1.553 121.778 120.300 -0.125 0.000 2.315 36 Y HA -0.199 4.354 4.550 0.005 0.000 0.288 36 Y C 2.387 178.215 175.900 -0.120 0.000 1.154 36 Y CA 1.241 59.270 58.100 -0.119 0.000 1.229 36 Y CB -0.259 38.149 38.460 -0.087 0.000 0.980 36 Y HN 0.489 nan 8.280 nan 0.000 0.540 37 A N -0.439 122.395 122.820 0.024 0.000 1.897 37 A HA -0.117 4.206 4.320 0.005 0.000 0.215 37 A C 2.151 179.692 177.584 -0.071 0.000 1.181 37 A CA 1.398 53.423 52.037 -0.019 0.000 0.620 37 A CB -0.957 18.031 19.000 -0.021 0.000 0.821 37 A HN 0.397 nan 8.150 nan 0.000 0.443 38 L N -0.575 120.583 121.223 -0.109 0.000 2.056 38 L HA -0.092 4.251 4.340 0.005 0.000 0.207 38 L C 2.206 178.963 176.870 -0.188 0.000 1.078 38 L CA 2.009 56.763 54.840 -0.143 0.000 0.749 38 L CB -0.676 41.285 42.059 -0.164 0.000 0.901 38 L HN 0.329 nan 8.230 nan 0.000 0.433 39 L N 0.095 121.172 121.223 -0.243 0.000 2.012 39 L HA -0.247 4.096 4.340 0.005 0.000 0.210 39 L C 2.527 179.276 176.870 -0.202 0.000 1.073 39 L CA 2.398 57.053 54.840 -0.309 0.000 0.748 39 L CB -0.993 40.838 42.059 -0.381 0.000 0.891 39 L HN 0.605 nan 8.230 nan 0.000 0.431 40 E N -0.918 119.206 120.200 -0.126 0.000 2.077 40 E HA -0.292 4.061 4.350 0.005 0.000 0.193 40 E C 2.019 178.556 176.600 -0.106 0.000 0.989 40 E CA 1.311 57.655 56.400 -0.094 0.000 0.800 40 E CB -0.224 29.445 29.700 -0.052 0.000 0.746 40 E HN 0.609 nan 8.360 nan 0.000 0.452 41 N N 0.334 118.971 118.700 -0.105 0.000 2.244 41 N HA -0.164 4.579 4.740 0.005 0.000 0.183 41 N C 1.579 177.020 175.510 -0.115 0.000 1.016 41 N CA 1.175 54.163 53.050 -0.102 0.000 0.866 41 N CB 0.053 38.488 38.487 -0.087 0.000 0.980 41 N HN 0.165 nan 8.380 nan 0.000 0.430 42 E N -0.110 120.009 120.200 -0.135 0.000 2.072 42 E HA -0.117 4.236 4.350 0.005 0.000 0.191 42 E C 1.767 178.296 176.600 -0.119 0.000 0.985 42 E CA 0.809 57.126 56.400 -0.140 0.000 0.801 42 E CB -0.221 29.375 29.700 -0.174 0.000 0.750 42 E HN 0.464 nan 8.360 nan 0.000 0.452 43 M N 0.696 120.223 119.600 -0.122 0.000 2.279 43 M HA -0.106 4.377 4.480 0.005 0.000 0.264 43 M C 2.082 178.332 176.300 -0.082 0.000 1.062 43 M CA 1.092 56.334 55.300 -0.096 0.000 1.099 43 M CB -0.789 31.753 32.600 -0.097 0.000 1.394 43 M HN 0.028 nan 8.290 nan 0.000 0.426 44 K N 0.519 120.858 120.400 -0.102 0.000 2.007 44 K HA -0.095 4.228 4.320 0.005 0.000 0.206 44 K C 2.116 178.681 176.600 -0.059 0.000 1.047 44 K CA 0.927 57.142 56.287 -0.120 0.000 0.937 44 K CB 0.024 32.419 32.500 -0.175 0.000 0.718 44 K HN 0.194 nan 8.250 nan 0.000 0.438 45 R N 0.581 121.053 120.500 -0.045 0.000 2.117 45 R HA -0.161 4.182 4.340 0.005 0.000 0.243 45 R C 2.570 178.923 176.300 0.087 0.000 1.143 45 R CA 1.615 57.723 56.100 0.014 0.000 0.968 45 R CB -0.407 29.813 30.300 -0.133 0.000 0.863 45 R HN 0.300 nan 8.270 nan 0.000 0.444 46 R N 1.517 122.025 120.500 0.013 0.000 2.127 46 R HA -0.156 4.187 4.340 0.005 0.000 0.238 46 R C 0.556 176.897 176.300 0.069 0.000 1.134 46 R CA 1.449 57.571 56.100 0.036 0.000 0.975 46 R CB 0.035 30.334 30.300 -0.003 0.000 0.865 46 R HN 0.322 nan 8.270 nan 0.000 0.447 47 Q N -0.203 119.625 119.800 0.045 0.000 3.170 47 Q HA 0.158 4.501 4.340 0.005 0.000 0.346 47 Q C 0.660 176.691 176.000 0.051 0.000 1.333 47 Q CA 0.230 56.053 55.803 0.034 0.000 0.958 47 Q CB 0.784 29.520 28.738 -0.003 0.000 1.600 47 Q HN 0.615 nan 8.270 nan 0.000 0.482 48 G N 1.059 109.913 108.800 0.090 0.000 2.934 48 G HA2 -0.446 3.517 3.960 0.005 0.000 0.231 48 G HA3 -0.446 3.517 3.960 0.005 0.000 0.231 48 G C 0.865 175.791 174.900 0.043 0.000 1.235 48 G CA 0.385 45.495 45.100 0.017 0.000 0.812 48 G HN 1.066 nan 8.290 nan 0.000 0.521 49 G N 0.785 109.634 108.800 0.081 0.000 2.323 49 G HA2 -0.140 3.823 3.960 0.005 0.000 0.292 49 G HA3 -0.140 3.823 3.960 0.005 0.000 0.292 49 G C 0.681 175.638 174.900 0.094 0.000 1.040 49 G CA 1.732 46.897 45.100 0.108 0.000 0.942 49 G HN 1.663 nan 8.290 nan 0.000 0.506 50 R N -0.695 119.832 120.500 0.045 0.000 3.213 50 R HA 0.284 4.627 4.340 0.005 0.000 0.188 50 R C 1.295 177.662 176.300 0.111 0.000 0.931 50 R CA 0.149 56.262 56.100 0.022 0.000 1.218 50 R CB -0.024 30.273 30.300 -0.004 0.000 0.742 50 R HN 0.214 nan 8.270 nan 0.000 0.484 51 N N 0.160 118.898 118.700 0.063 0.000 2.179 51 N HA 0.022 4.765 4.740 0.005 0.000 0.247 51 N C 0.065 175.594 175.510 0.031 0.000 1.293 51 N CA 0.128 53.202 53.050 0.039 0.000 0.943 51 N CB -0.491 37.989 38.487 -0.012 0.000 1.064 51 N HN 0.255 nan 8.380 nan 0.000 0.416 52 V N 2.154 122.024 119.914 -0.073 0.000 2.839 52 V HA -0.129 3.994 4.120 0.005 0.000 0.296 52 V C -0.122 175.956 176.094 -0.028 0.000 1.239 52 V CA 1.073 63.279 62.300 -0.157 0.000 1.349 52 V CB -1.679 30.090 31.823 -0.090 0.000 0.852 52 V HN 0.478 nan 8.190 nan 0.000 0.504 53 F N 3.394 123.343 119.950 -0.001 0.000 2.745 53 F HA 0.861 5.391 4.527 0.005 0.000 0.316 53 F C -0.979 174.822 175.800 0.002 0.000 1.155 53 F CA -1.884 56.117 58.000 0.002 0.000 0.937 53 F CB 1.274 40.277 39.000 0.004 0.000 1.361 53 F HN 0.233 nan 8.300 nan 0.000 0.472 54 I N 0.661 121.481 120.570 0.416 0.000 2.846 54 I HA 0.400 4.573 4.170 0.005 0.000 0.307 54 I C -0.158 176.108 176.117 0.249 0.000 1.053 54 I CA -1.300 60.158 61.300 0.263 0.000 1.050 54 I CB 2.483 40.558 38.000 0.125 0.000 1.239 54 I HN 0.845 nan 8.210 nan 0.000 0.439 55 T N 0.927 115.582 114.554 0.169 0.000 2.656 55 T HA -0.015 4.338 4.350 0.005 0.000 0.263 55 T C -2.006 172.719 174.700 0.041 0.000 1.017 55 T CA -0.703 61.456 62.100 0.099 0.000 1.216 55 T CB -0.272 68.635 68.868 0.065 0.000 0.989 55 T HN 0.373 nan 8.240 nan 0.000 0.507 56 P HA -0.075 nan 4.420 nan 0.000 0.229 56 P C 1.459 178.751 177.300 -0.012 0.000 1.150 56 P CA 0.671 63.748 63.100 -0.039 0.000 0.765 56 P CB 0.100 31.744 31.700 -0.093 0.000 0.783 57 R N 0.874 121.374 120.500 0.001 0.000 2.070 57 R HA -0.079 4.264 4.340 0.005 0.000 0.227 57 R C 1.875 178.181 176.300 0.011 0.000 1.147 57 R CA 1.515 57.618 56.100 0.005 0.000 0.924 57 R CB -0.618 29.686 30.300 0.007 0.000 0.827 57 R HN 0.290 nan 8.270 nan 0.000 0.431 58 K N 0.413 120.823 120.400 0.016 0.000 2.469 58 K HA 0.118 4.441 4.320 0.005 0.000 0.201 58 K C 0.634 177.247 176.600 0.021 0.000 1.028 58 K CA 0.450 56.747 56.287 0.017 0.000 1.170 58 K CB 0.684 33.194 32.500 0.017 0.000 0.874 58 K HN 0.081 nan 8.250 nan 0.000 0.507 59 E N 0.910 121.122 120.200 0.021 0.000 2.520 59 E HA 0.118 4.471 4.350 0.005 0.000 0.201 59 E C -0.415 176.194 176.600 0.015 0.000 0.894 59 E CA 0.625 57.039 56.400 0.023 0.000 1.161 59 E CB 0.528 30.248 29.700 0.033 0.000 1.137 59 E HN 0.324 nan 8.360 nan 0.000 0.510 60 D N 0.281 120.683 120.400 0.004 0.000 2.614 60 D HA 0.224 4.867 4.640 0.005 0.000 0.264 60 D C -1.172 175.131 176.300 0.006 0.000 1.092 60 D CA -0.663 53.337 54.000 0.001 0.000 1.071 60 D CB 0.958 41.748 40.800 -0.017 0.000 1.443 60 D HN -0.260 nan 8.370 nan 0.000 0.528 61 D N 0.355 120.760 120.400 0.009 0.000 2.515 61 D HA 0.146 4.789 4.640 0.005 0.000 0.230 61 D C -0.441 175.866 176.300 0.011 0.000 1.181 61 D CA 0.696 54.707 54.000 0.019 0.000 0.875 61 D CB 0.395 41.201 40.800 0.011 0.000 1.213 61 D HN 0.126 nan 8.370 nan 0.000 0.478 62 K N 0.159 120.578 120.400 0.032 0.000 2.422 62 K HA 0.571 4.894 4.320 0.005 0.000 0.251 62 K C -1.369 175.254 176.600 0.037 0.000 0.933 62 K CA -1.036 55.269 56.287 0.031 0.000 0.798 62 K CB 2.439 34.970 32.500 0.052 0.000 1.238 62 K HN 0.072 nan 8.250 nan 0.000 0.428 63 V N 2.119 122.047 119.914 0.023 0.000 2.350 63 V HA 0.154 4.277 4.120 0.005 0.000 0.276 63 V C -0.168 175.982 176.094 0.093 0.000 1.028 63 V CA -0.452 61.868 62.300 0.033 0.000 0.860 63 V CB 0.936 32.730 31.823 -0.048 0.000 0.990 63 V HN 0.771 nan 8.190 nan 0.000 0.453 64 E N 6.019 126.293 120.200 0.123 0.000 2.073 64 E HA 0.397 4.750 4.350 0.005 0.000 0.269 64 E C -0.727 175.986 176.600 0.188 0.000 0.917 64 E CA -0.639 55.850 56.400 0.149 0.000 0.757 64 E CB 0.926 30.719 29.700 0.155 0.000 1.111 64 E HN 0.667 nan 8.360 nan 0.000 0.410 65 I N 4.831 125.532 120.570 0.217 0.000 2.452 65 I HA -0.003 4.170 4.170 0.005 0.000 0.287 65 I C 1.514 177.728 176.117 0.162 0.000 1.079 65 I CA 0.089 61.529 61.300 0.233 0.000 1.387 65 I CB 1.133 39.294 38.000 0.269 0.000 1.404 65 I HN 0.670 nan 8.210 nan 0.000 0.522 66 T N 0.412 115.041 114.554 0.126 0.000 3.044 66 T HA 0.168 4.521 4.350 0.005 0.000 0.250 66 T C 0.509 175.253 174.700 0.074 0.000 1.081 66 T CA 0.180 62.333 62.100 0.088 0.000 1.040 66 T CB 0.096 69.000 68.868 0.059 0.000 0.962 66 T HN 0.674 nan 8.240 nan 0.000 0.506 67 S N -1.563 114.179 115.700 0.069 0.000 2.636 67 S HA 0.571 5.044 4.470 0.005 0.000 0.266 67 S C 0.682 175.302 174.600 0.033 0.000 1.147 67 S CA -0.220 58.011 58.200 0.052 0.000 0.815 67 S CB 0.880 64.095 63.200 0.026 0.000 1.119 67 S HN 1.257 nan 8.310 nan 0.000 0.470 68 G N -0.843 107.976 108.800 0.031 0.000 2.159 68 G HA2 -0.148 3.815 3.960 0.005 0.000 0.256 68 G HA3 -0.148 3.815 3.960 0.005 0.000 0.256 68 G C -0.116 174.812 174.900 0.048 0.000 0.977 68 G CA 0.174 45.280 45.100 0.010 0.000 0.652 68 G HN 1.580 nan 8.290 nan 0.000 0.531 69 V N 0.141 120.121 119.914 0.109 0.000 2.577 69 V HA 0.746 4.869 4.120 0.005 0.000 0.303 69 V C -0.924 175.335 176.094 0.276 0.000 1.042 69 V CA -0.861 61.539 62.300 0.167 0.000 0.872 69 V CB 1.928 33.843 31.823 0.152 0.000 0.998 69 V HN 0.498 nan 8.190 nan 0.000 0.423 70 F N 3.554 123.577 119.950 0.120 0.000 2.579 70 F HA 0.527 5.057 4.527 0.005 0.000 0.325 70 F C 0.591 176.494 175.800 0.170 0.000 1.162 70 F CA -0.797 57.274 58.000 0.119 0.000 0.946 70 F CB 1.389 40.441 39.000 0.088 0.000 1.211 70 F HN 0.795 nan 8.300 nan 0.000 0.447 71 E N 4.590 124.503 120.200 -0.477 0.000 2.389 71 E HA -0.272 4.081 4.350 0.005 0.000 0.243 71 E C -0.598 175.986 176.600 -0.027 0.000 1.154 71 E CA 0.944 57.125 56.400 -0.365 0.000 0.723 71 E CB -1.121 28.213 29.700 -0.609 0.000 1.261 71 E HN 0.830 nan 8.360 nan 0.000 0.390 72 D N -2.540 117.883 120.400 0.038 0.000 2.981 72 D HA -0.210 4.433 4.640 0.005 0.000 0.223 72 D C -0.425 175.742 176.300 -0.222 0.000 1.151 72 D CA 1.388 55.400 54.000 0.020 0.000 0.827 72 D CB -1.369 39.428 40.800 -0.005 0.000 1.101 72 D HN 0.244 nan 8.370 nan 0.000 0.426 73 F N 0.614 120.587 119.950 0.038 0.000 2.556 73 F HA 0.288 4.818 4.527 0.005 0.000 0.314 73 F C 0.603 176.438 175.800 0.059 0.000 1.106 73 F CA -0.911 57.111 58.000 0.037 0.000 0.911 73 F CB 1.568 40.591 39.000 0.037 0.000 1.190 73 F HN -0.180 nan 8.300 nan 0.000 0.448 74 S N -0.275 115.570 115.700 0.242 0.000 2.549 74 S HA 0.128 4.601 4.470 0.005 0.000 0.286 74 S C 0.892 175.582 174.600 0.150 0.000 1.314 74 S CA 0.145 58.426 58.200 0.134 0.000 1.062 74 S CB 0.954 64.202 63.200 0.080 0.000 0.865 74 S HN 0.838 nan 8.310 nan 0.000 0.498 75 T N -1.137 113.481 114.554 0.106 0.000 3.057 75 T HA 0.450 4.803 4.350 0.005 0.000 0.254 75 T C 1.527 176.248 174.700 0.034 0.000 1.094 75 T CA 0.450 62.602 62.100 0.087 0.000 1.088 75 T CB -0.424 68.490 68.868 0.077 0.000 0.934 75 T HN 1.812 nan 8.240 nan 0.000 0.497 76 G N 1.330 110.140 108.800 0.017 0.000 2.232 76 G HA2 -0.218 3.745 3.960 0.005 0.000 0.226 76 G HA3 -0.218 3.745 3.960 0.005 0.000 0.226 76 G C 0.391 175.279 174.900 -0.019 0.000 0.996 76 G CA 0.314 45.411 45.100 -0.006 0.000 0.626 76 G HN 1.119 nan 8.290 nan 0.000 0.509 77 T N -0.818 113.727 114.554 -0.016 0.000 2.862 77 T HA 0.663 5.016 4.350 0.005 0.000 0.276 77 T C -2.621 172.060 174.700 -0.032 0.000 0.974 77 T CA -1.504 60.583 62.100 -0.023 0.000 0.966 77 T CB 1.857 70.714 68.868 -0.018 0.000 1.072 77 T HN 0.037 nan 8.240 nan 0.000 0.538 78 P HA 0.176 nan 4.420 nan 0.000 0.262 78 P C -0.671 176.595 177.300 -0.058 0.000 1.182 78 P CA 0.219 63.293 63.100 -0.043 0.000 0.761 78 P CB 0.052 31.733 31.700 -0.031 0.000 0.795 79 I N 3.318 123.828 120.570 -0.099 0.000 2.282 79 I HA 0.239 4.412 4.170 0.005 0.000 0.290 79 I C 1.148 177.232 176.117 -0.056 0.000 1.090 79 I CA -0.096 61.123 61.300 -0.135 0.000 1.231 79 I CB 0.605 38.370 38.000 -0.391 0.000 1.434 79 I HN 0.363 nan 8.210 nan 0.000 0.487 80 G N 6.142 114.920 108.800 -0.037 0.000 2.420 80 G HA2 0.606 4.569 3.960 0.005 0.000 0.284 80 G HA3 0.606 4.569 3.960 0.005 0.000 0.284 80 G C -0.914 174.003 174.900 0.029 0.000 1.177 80 G CA -0.194 44.844 45.100 -0.104 0.000 0.841 80 G HN 0.531 nan 8.290 nan 0.000 0.527 81 F N -0.403 119.491 119.950 -0.093 0.000 2.628 81 F HA 0.719 5.248 4.527 0.005 0.000 0.309 81 F C -1.328 174.378 175.800 -0.157 0.000 1.108 81 F CA -1.691 56.273 58.000 -0.059 0.000 0.971 81 F CB 1.214 40.242 39.000 0.048 0.000 1.279 81 F HN 0.366 nan 8.300 nan 0.000 0.441 82 L N 3.725 124.983 121.223 0.058 0.000 2.333 82 L HA 0.701 5.044 4.340 0.005 0.000 0.269 82 L C -0.783 176.002 176.870 -0.142 0.000 1.010 82 L CA -1.016 53.729 54.840 -0.159 0.000 0.818 82 L CB 2.425 44.334 42.059 -0.250 0.000 1.306 82 L HN 0.689 nan 8.230 nan 0.000 0.430 83 I N 1.618 122.040 120.570 -0.247 0.000 2.468 83 I HA 0.302 4.475 4.170 0.005 0.000 0.284 83 I C -0.740 175.223 176.117 -0.256 0.000 1.038 83 I CA -0.597 60.603 61.300 -0.166 0.000 1.083 83 I CB 1.325 39.315 38.000 -0.017 0.000 1.223 83 I HN 0.503 nan 8.210 nan 0.000 0.443 84 H N 6.325 125.414 119.070 0.032 0.000 2.487 84 H HA 0.499 5.058 4.556 0.005 0.000 0.333 84 H C -0.525 174.814 175.328 0.018 0.000 1.114 84 H CA -0.357 55.704 56.048 0.022 0.000 1.310 84 H CB 1.560 31.333 29.762 0.019 0.000 1.462 84 H HN 0.657 nan 8.280 nan 0.000 0.516 85 N N 1.254 120.031 118.700 0.128 0.000 3.587 85 N HA 0.137 4.880 4.740 0.005 0.000 0.339 85 N C -1.184 174.359 175.510 0.055 0.000 1.636 85 N CA -0.747 52.346 53.050 0.072 0.000 0.788 85 N CB 1.944 40.459 38.487 0.046 0.000 2.205 85 N HN 0.584 nan 8.380 nan 0.000 0.600 86 Q N -0.809 119.012 119.800 0.034 0.000 3.242 86 Q HA -0.181 4.162 4.340 0.005 0.000 0.024 86 Q C -1.438 174.573 176.000 0.020 0.000 1.714 86 Q CA 0.580 56.397 55.803 0.022 0.000 0.238 86 Q CB -0.236 28.514 28.738 0.021 0.000 0.593 86 Q HN 0.912 nan 8.270 nan 0.000 0.322 87 R N -0.375 120.133 120.500 0.013 0.000 2.633 87 R HA 0.843 5.186 4.340 0.005 0.000 0.255 87 R C -0.707 175.600 176.300 0.012 0.000 1.106 87 R CA -0.343 55.765 56.100 0.013 0.000 0.959 87 R CB 0.936 31.245 30.300 0.015 0.000 1.259 87 R HN 1.471 nan 8.270 nan 0.000 0.453 88 A N 0.907 123.735 122.820 0.013 0.000 6.647 88 A HA -0.056 4.267 4.320 0.005 0.000 0.236 88 A C -0.819 176.775 177.584 0.016 0.000 2.220 88 A CA 0.512 52.558 52.037 0.015 0.000 0.695 88 A CB -0.406 18.607 19.000 0.020 0.000 0.942 88 A HN 0.705 nan 8.150 nan 0.000 0.371 89 R N 0.048 120.561 120.500 0.022 0.000 2.445 89 R HA 0.635 4.978 4.340 0.005 0.000 0.308 89 R C 0.901 177.228 176.300 0.045 0.000 0.961 89 R CA 0.059 56.174 56.100 0.025 0.000 0.862 89 R CB 1.031 31.344 30.300 0.021 0.000 1.144 89 R HN 1.461 nan 8.270 nan 0.000 0.447 90 S N 2.521 118.252 115.700 0.051 0.000 2.650 90 S HA 0.218 4.691 4.470 0.005 0.000 0.251 90 S C 0.572 175.265 174.600 0.156 0.000 1.325 90 S CA -0.035 58.235 58.200 0.117 0.000 0.967 90 S CB 1.158 64.399 63.200 0.069 0.000 1.000 90 S HN 0.597 nan 8.310 nan 0.000 0.584 91 K N -0.423 120.152 120.400 0.293 0.000 3.934 91 K HA 0.333 4.656 4.320 0.005 0.000 0.239 91 K C 0.472 177.115 176.600 0.071 0.000 1.230 91 K CA -0.109 56.235 56.287 0.096 0.000 1.588 91 K CB -0.234 32.212 32.500 -0.090 0.000 2.333 91 K HN 0.520 nan 8.250 nan 0.000 0.482 92 D N -1.458 118.921 120.400 -0.035 0.000 3.106 92 D HA 0.147 4.790 4.640 0.005 0.000 0.216 92 D C -0.031 176.351 176.300 0.135 0.000 1.540 92 D CA 0.219 54.215 54.000 -0.006 0.000 1.389 92 D CB -0.025 40.705 40.800 -0.116 0.000 1.080 92 D HN 0.315 nan 8.370 nan 0.000 0.270 93 Y N 0.346 120.590 120.300 -0.092 0.000 4.899 93 Y HA -0.250 4.303 4.550 0.005 0.000 0.241 93 Y C -0.862 175.008 175.900 -0.050 0.000 0.976 93 Y CA 1.188 59.223 58.100 -0.108 0.000 1.952 93 Y CB -1.293 37.135 38.460 -0.053 0.000 1.496 93 Y HN 0.035 nan 8.280 nan 0.000 0.545 94 D N -1.533 118.919 120.400 0.088 0.000 2.530 94 D HA 0.165 4.808 4.640 0.005 0.000 0.193 94 D C -0.108 176.223 176.300 0.052 0.000 1.243 94 D CA -0.523 53.527 54.000 0.083 0.000 0.803 94 D CB 0.164 41.058 40.800 0.157 0.000 1.955 94 D HN -0.047 nan 8.370 nan 0.000 0.529 95 N N 0.803 119.522 118.700 0.032 0.000 2.038 95 N HA 0.090 4.833 4.740 0.005 0.000 0.189 95 N C 0.619 176.145 175.510 0.027 0.000 1.151 95 N CA 0.223 53.284 53.050 0.018 0.000 0.964 95 N CB -0.038 38.455 38.487 0.010 0.000 1.031 95 N HN 0.443 nan 8.380 nan 0.000 0.423 96 I N 2.218 122.797 120.570 0.014 0.000 2.576 96 I HA -0.042 4.131 4.170 0.005 0.000 0.288 96 I C 0.749 176.887 176.117 0.035 0.000 1.126 96 I CA 0.434 61.740 61.300 0.010 0.000 1.362 96 I CB 0.073 38.064 38.000 -0.016 0.000 1.419 96 I HN 0.102 nan 8.210 nan 0.000 0.533 97 K N 5.545 125.998 120.400 0.088 0.000 2.968 97 K HA 0.111 4.434 4.320 0.005 0.000 0.249 97 K C 0.225 176.924 176.600 0.165 0.000 1.062 97 K CA 0.036 56.469 56.287 0.244 0.000 1.215 97 K CB -0.210 32.471 32.500 0.301 0.000 1.097 97 K HN 0.525 nan 8.250 nan 0.000 0.462 98 N N 1.398 120.089 118.700 -0.016 0.000 2.328 98 N HA 0.085 4.828 4.740 0.005 0.000 0.247 98 N C -0.614 174.690 175.510 -0.342 0.000 1.165 98 N CA 0.005 52.977 53.050 -0.130 0.000 0.873 98 N CB 0.476 38.897 38.487 -0.109 0.000 1.125 98 N HN 0.146 nan 8.380 nan 0.000 0.513 99 L N -2.786 118.217 121.223 -0.366 0.000 2.309 99 L HA 0.717 5.060 4.340 0.005 0.000 0.261 99 L C -0.695 175.854 176.870 -0.535 0.000 1.021 99 L CA -1.163 53.342 54.840 -0.558 0.000 0.823 99 L CB 0.234 42.112 42.059 -0.301 0.000 1.366 99 L HN -0.279 nan 8.230 nan 0.000 0.423 100 F N 0.380 120.264 119.950 -0.110 0.000 2.404 100 F HA 0.574 5.104 4.527 0.005 0.000 0.358 100 F C 0.770 176.515 175.800 -0.092 0.000 1.120 100 F CA -0.549 57.402 58.000 -0.081 0.000 1.144 100 F CB 0.366 39.416 39.000 0.082 0.000 1.133 100 F HN 0.346 nan 8.300 nan 0.000 0.495 101 R N 4.086 124.574 120.500 -0.020 0.000 2.401 101 R HA 0.213 4.556 4.340 0.005 0.000 0.299 101 R C -2.413 174.000 176.300 0.188 0.000 1.064 101 R CA -1.631 54.447 56.100 -0.037 0.000 1.000 101 R CB 0.042 30.086 30.300 -0.427 0.000 0.973 101 R HN 0.280 nan 8.270 nan 0.000 0.438 102 P HA -0.108 nan 4.420 nan 0.000 0.264 102 P C -0.028 177.377 177.300 0.175 0.000 1.179 102 P CA 0.722 63.905 63.100 0.137 0.000 0.763 102 P CB 0.598 32.351 31.700 0.088 0.000 0.806 103 S N -1.250 114.495 115.700 0.076 0.000 3.011 103 S HA -0.230 4.243 4.470 0.005 0.000 0.278 103 S C 0.455 175.023 174.600 -0.053 0.000 1.300 103 S CA 1.173 59.373 58.200 0.001 0.000 1.248 103 S CB -1.988 61.187 63.200 -0.043 0.000 1.517 103 S HN 0.663 nan 8.310 nan 0.000 0.685 104 H N -0.859 118.248 119.070 0.062 0.000 2.517 104 H HA 0.681 5.240 4.556 0.005 0.000 0.346 104 H C 0.910 176.318 175.328 0.134 0.000 1.222 104 H CA 0.263 56.364 56.048 0.089 0.000 1.314 104 H CB 0.708 30.503 29.762 0.056 0.000 1.609 104 H HN 0.144 nan 8.280 nan 0.000 0.571 105 A N 0.676 123.690 122.820 0.322 0.000 2.278 105 A HA -0.029 4.294 4.320 0.005 0.000 0.212 105 A C 1.118 178.958 177.584 0.427 0.000 1.213 105 A CA 0.227 52.463 52.037 0.333 0.000 0.840 105 A CB -0.265 18.985 19.000 0.417 0.000 0.866 105 A HN 0.734 nan 8.150 nan 0.000 0.489 106 D N -0.038 120.574 120.400 0.353 0.000 2.133 106 D HA -0.228 4.415 4.640 0.005 0.000 0.195 106 D C 1.483 177.995 176.300 0.353 0.000 0.997 106 D CA 1.395 55.594 54.000 0.333 0.000 0.840 106 D CB -0.380 40.530 40.800 0.184 0.000 0.947 106 D HN 0.542 nan 8.370 nan 0.000 0.452 107 F N 2.154 122.108 119.950 0.006 0.000 2.075 107 F HA -0.229 4.300 4.527 0.003 0.000 0.297 107 F C 2.614 178.377 175.800 -0.062 0.000 1.113 107 F CA 2.322 60.077 58.000 -0.408 0.000 1.218 107 F CB -0.678 38.060 39.000 -0.437 0.000 0.984 107 F HN -0.009 nan 8.300 nan 0.000 0.472 108 T N -2.142 112.370 114.554 -0.070 0.000 2.777 108 T HA -0.229 4.124 4.350 0.005 0.000 0.266 108 T C 1.890 176.502 174.700 -0.147 0.000 1.040 108 T CA 1.504 63.479 62.100 -0.207 0.000 1.141 108 T CB -1.330 67.445 68.868 -0.155 0.000 0.868 108 T HN 0.328 nan 8.240 nan 0.000 0.444 109 Y N 0.907 121.224 120.300 0.028 0.000 2.165 109 Y HA -0.013 4.540 4.550 0.004 0.000 0.286 109 Y C 2.221 178.178 175.900 0.096 0.000 1.155 109 Y CA 1.068 59.229 58.100 0.101 0.000 1.164 109 Y CB -0.838 37.740 38.460 0.195 0.000 0.978 109 Y HN 0.281 nan 8.280 nan 0.000 0.513 110 F N -0.042 119.987 119.950 0.131 0.000 2.095 110 F HA -0.244 4.287 4.527 0.005 0.000 0.298 110 F C 2.204 177.930 175.800 -0.124 0.000 1.104 110 F CA 2.093 60.119 58.000 0.044 0.000 1.232 110 F CB -0.694 38.348 39.000 0.070 0.000 0.987 110 F HN 0.079 nan 8.300 nan 0.000 0.475 111 H N -0.345 118.425 119.070 -0.502 0.000 2.395 111 H HA -0.024 4.535 4.556 0.004 0.000 0.299 111 H C 2.280 177.337 175.328 -0.451 0.000 1.070 111 H CA 1.741 57.430 56.048 -0.598 0.000 1.356 111 H CB -0.226 29.196 29.762 -0.567 0.000 1.401 111 H HN 0.232 nan 8.280 nan 0.000 0.524 112 K N -0.178 120.040 120.400 -0.303 0.000 2.025 112 K HA -0.155 4.168 4.320 0.005 0.000 0.207 112 K C 0.805 177.106 176.600 -0.498 0.000 1.049 112 K CA 1.567 57.576 56.287 -0.464 0.000 0.933 112 K CB 0.069 32.160 32.500 -0.683 0.000 0.714 112 K HN 0.281 nan 8.250 nan 0.000 0.438 113 Y N -1.054 119.191 120.300 -0.091 0.000 2.498 113 Y HA 0.274 4.827 4.550 0.005 0.000 0.259 113 Y C 1.221 177.039 175.900 -0.137 0.000 1.086 113 Y CA 0.192 58.252 58.100 -0.067 0.000 1.287 113 Y CB 0.727 39.206 38.460 0.032 0.000 1.146 113 Y HN 0.310 nan 8.280 nan 0.000 0.523 114 G N 1.432 110.132 108.800 -0.166 0.000 2.198 114 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 114 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 114 G C -0.107 174.764 174.900 -0.049 0.000 1.025 114 G CA 0.389 45.281 45.100 -0.347 0.000 0.769 114 G HN 0.332 nan 8.290 nan 0.000 0.507 115 I N -0.104 120.531 120.570 0.108 0.000 2.410 115 I HA 0.315 4.488 4.170 0.005 0.000 0.286 115 I C 0.630 176.885 176.117 0.230 0.000 1.009 115 I CA -1.024 60.366 61.300 0.151 0.000 1.111 115 I CB 1.541 39.599 38.000 0.096 0.000 1.262 115 I HN 0.015 nan 8.210 nan 0.000 0.443 116 R N 4.267 124.908 120.500 0.235 0.000 3.247 116 R HA 0.041 4.384 4.340 0.005 0.000 0.212 116 R C 0.446 176.827 176.300 0.134 0.000 1.604 116 R CA -0.156 56.078 56.100 0.223 0.000 1.279 116 R CB 0.032 30.439 30.300 0.178 0.000 1.277 116 R HN 0.595 nan 8.270 nan 0.000 0.669 117 D N 1.400 121.873 120.400 0.122 0.000 2.454 117 D HA -0.103 4.540 4.640 0.005 0.000 0.247 117 D C 0.164 176.494 176.300 0.049 0.000 1.143 117 D CA 0.174 54.182 54.000 0.014 0.000 0.972 117 D CB 0.179 40.949 40.800 -0.050 0.000 1.070 117 D HN 0.194 nan 8.370 nan 0.000 0.433 118 F N 1.204 121.105 119.950 -0.082 0.000 1.999 118 F HA -0.221 4.309 4.527 0.004 0.000 0.252 118 F C -1.033 174.711 175.800 -0.093 0.000 1.041 118 F CA 0.225 58.184 58.000 -0.068 0.000 0.899 118 F CB -0.336 38.655 39.000 -0.015 0.000 1.304 118 F HN 0.067 nan 8.300 nan 0.000 0.747 119 R N 4.757 124.987 120.500 -0.449 0.000 2.502 119 R HA 0.601 4.944 4.340 0.005 0.000 0.298 119 R C 0.563 176.642 176.300 -0.368 0.000 1.018 119 R CA -0.232 55.566 56.100 -0.503 0.000 0.899 119 R CB 1.455 31.584 30.300 -0.286 0.000 1.181 119 R HN 0.883 nan 8.270 nan 0.000 0.444 120 G N 0.488 109.012 108.800 -0.460 0.000 2.661 120 G HA2 0.335 4.298 3.960 0.005 0.000 0.272 120 G HA3 0.335 4.298 3.960 0.005 0.000 0.272 120 G C 0.387 175.231 174.900 -0.094 0.000 1.296 120 G CA 0.278 45.260 45.100 -0.197 0.000 0.998 120 G HN 0.946 nan 8.290 nan 0.000 0.553 121 G N -2.677 106.085 108.800 -0.063 0.000 2.327 121 G HA2 0.383 4.346 3.960 0.005 0.000 0.159 121 G HA3 0.383 4.346 3.960 0.005 0.000 0.159 121 G C 1.168 176.073 174.900 0.009 0.000 1.056 121 G CA 0.649 45.722 45.100 -0.045 0.000 0.751 121 G HN 2.543 nan 8.290 nan 0.000 0.488 122 G N -0.021 108.802 108.800 0.039 0.000 2.176 122 G HA2 -0.058 3.905 3.960 0.005 0.000 0.253 122 G HA3 -0.058 3.905 3.960 0.005 0.000 0.253 122 G C 1.114 176.078 174.900 0.107 0.000 0.979 122 G CA 1.386 46.531 45.100 0.075 0.000 0.641 122 G HN 2.501 nan 8.290 nan 0.000 0.530 123 R N -0.995 119.570 120.500 0.109 0.000 3.502 123 R HA -0.327 4.016 4.340 0.005 0.000 0.593 123 R C 1.607 177.981 176.300 0.123 0.000 0.241 123 R CA 2.214 58.396 56.100 0.137 0.000 1.832 123 R CB -1.748 28.685 30.300 0.222 0.000 0.869 123 R HN 1.289 nan 8.270 nan 0.000 0.620 124 S N 0.210 115.994 115.700 0.140 0.000 2.434 124 S HA -0.210 4.263 4.470 0.005 0.000 0.240 124 S C 0.984 175.664 174.600 0.133 0.000 1.052 124 S CA 1.804 60.088 58.200 0.140 0.000 1.198 124 S CB -0.436 62.882 63.200 0.197 0.000 1.124 124 S HN 0.563 nan 8.310 nan 0.000 0.426 125 S N 0.261 116.044 115.700 0.138 0.000 2.700 125 S HA 0.424 4.897 4.470 0.005 0.000 0.250 125 S C 1.470 176.132 174.600 0.104 0.000 1.355 125 S CA 0.444 58.718 58.200 0.123 0.000 0.970 125 S CB -0.497 62.778 63.200 0.125 0.000 0.975 125 S HN 1.474 nan 8.310 nan 0.000 0.563 126 A N 0.201 123.077 122.820 0.093 0.000 1.260 126 A HA -0.346 3.977 4.320 0.005 0.000 0.276 126 A C 1.822 179.449 177.584 0.071 0.000 1.132 126 A CA 2.289 54.371 52.037 0.075 0.000 1.094 126 A CB -1.916 17.125 19.000 0.069 0.000 1.471 126 A HN 0.731 nan 8.150 nan 0.000 0.723 127 R N -1.195 119.349 120.500 0.073 0.000 2.082 127 R HA -0.147 4.196 4.340 0.005 0.000 0.234 127 R C 2.170 178.518 176.300 0.080 0.000 1.136 127 R CA 1.572 57.715 56.100 0.070 0.000 0.935 127 R CB -0.389 29.955 30.300 0.073 0.000 0.842 127 R HN 0.711 nan 8.270 nan 0.000 0.430 128 E N 0.561 120.817 120.200 0.093 0.000 2.097 128 E HA -0.151 4.202 4.350 0.005 0.000 0.196 128 E C 2.057 178.717 176.600 0.100 0.000 1.000 128 E CA 1.399 57.861 56.400 0.102 0.000 0.804 128 E CB -0.140 29.627 29.700 0.113 0.000 0.740 128 E HN 0.189 nan 8.360 nan 0.000 0.454 129 S N 0.492 116.248 115.700 0.092 0.000 2.383 129 S HA -0.171 4.302 4.470 0.005 0.000 0.229 129 S C 2.008 176.647 174.600 0.065 0.000 1.030 129 S CA 1.055 59.304 58.200 0.082 0.000 1.002 129 S CB -0.216 63.032 63.200 0.079 0.000 0.829 129 S HN 0.440 nan 8.310 nan 0.000 0.467 130 A N 2.057 124.914 122.820 0.062 0.000 1.883 130 A HA -0.103 4.220 4.320 0.005 0.000 0.217 130 A C 2.007 179.634 177.584 0.072 0.000 1.186 130 A CA 1.334 53.398 52.037 0.045 0.000 0.624 130 A CB -0.668 18.360 19.000 0.046 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.444 131 I N -0.421 120.231 120.570 0.137 0.000 2.226 131 I HA -0.208 3.965 4.170 0.005 0.000 0.245 131 I C 2.586 178.831 176.117 0.214 0.000 1.100 131 I CA 1.577 63.037 61.300 0.267 0.000 1.374 131 I CB -1.339 36.791 38.000 0.216 0.000 1.057 131 I HN 0.349 nan 8.210 nan 0.000 0.413 132 R N 0.071 120.651 120.500 0.134 0.000 2.081 132 R HA -0.109 4.234 4.340 0.005 0.000 0.235 132 R C 2.366 178.693 176.300 0.046 0.000 1.131 132 R CA 1.172 57.333 56.100 0.103 0.000 0.960 132 R CB -0.350 30.003 30.300 0.088 0.000 0.856 132 R HN 0.186 nan 8.270 nan 0.000 0.436 133 V N 0.718 120.636 119.914 0.007 0.000 2.358 133 V HA -0.202 3.921 4.120 0.005 0.000 0.246 133 V C 2.351 178.361 176.094 -0.139 0.000 1.047 133 V CA 1.860 64.127 62.300 -0.055 0.000 1.035 133 V CB -0.651 31.138 31.823 -0.057 0.000 0.658 133 V HN 0.415 nan 8.190 nan 0.000 0.452 134 A N 0.258 122.968 122.820 -0.183 0.000 1.877 134 A HA -0.134 4.189 4.320 0.005 0.000 0.216 134 A C 2.448 179.786 177.584 -0.411 0.000 1.186 134 A CA 2.191 53.979 52.037 -0.415 0.000 0.620 134 A CB -0.888 17.744 19.000 -0.612 0.000 0.822 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 A N -0.523 122.219 122.820 -0.130 0.000 1.902 135 A HA 0.106 4.429 4.320 0.005 0.000 0.217 135 A C 2.439 180.080 177.584 0.095 0.000 1.181 135 A CA 1.970 54.108 52.037 0.169 0.000 0.623 135 A CB -1.473 17.702 19.000 0.292 0.000 0.818 135 A HN 0.813 nan 8.150 nan 0.000 0.443 136 G N -0.483 108.316 108.800 -0.001 0.000 2.450 136 G HA2 -0.036 3.927 3.960 0.005 0.000 0.220 136 G HA3 -0.036 3.927 3.960 0.005 0.000 0.220 136 G C 1.679 176.525 174.900 -0.090 0.000 1.130 136 G CA 1.451 46.537 45.100 -0.023 0.000 0.760 136 G HN 0.832 nan 8.290 nan 0.000 0.557 137 A N 0.264 122.951 122.820 -0.223 0.000 1.972 137 A HA 0.153 4.476 4.320 0.005 0.000 0.219 137 A C 2.154 179.546 177.584 -0.320 0.000 1.169 137 A CA 1.167 53.007 52.037 -0.328 0.000 0.635 137 A CB -0.466 18.233 19.000 -0.502 0.000 0.810 137 A HN 0.358 nan 8.150 nan 0.000 0.446 138 F N -0.015 119.857 119.950 -0.129 0.000 2.146 138 F HA -0.057 4.473 4.527 0.005 0.000 0.298 138 F C 2.808 178.570 175.800 -0.063 0.000 1.096 138 F CA 0.829 58.766 58.000 -0.103 0.000 1.275 138 F CB -0.250 38.701 39.000 -0.082 0.000 1.008 138 F HN 0.264 nan 8.300 nan 0.000 0.480 139 A N 0.322 123.220 122.820 0.130 0.000 1.902 139 A HA -0.202 4.121 4.320 0.005 0.000 0.217 139 A C 2.153 179.750 177.584 0.021 0.000 1.181 139 A CA 1.597 53.678 52.037 0.073 0.000 0.623 139 A CB -0.586 18.449 19.000 0.059 0.000 0.818 139 A HN 0.306 nan 8.150 nan 0.000 0.443 140 K N -0.897 119.491 120.400 -0.021 0.000 2.097 140 K HA -0.096 4.227 4.320 0.005 0.000 0.206 140 K C 2.043 178.619 176.600 -0.040 0.000 1.049 140 K CA 1.671 57.931 56.287 -0.046 0.000 0.933 140 K CB -0.311 32.140 32.500 -0.082 0.000 0.717 140 K HN 0.522 nan 8.250 nan 0.000 0.442 141 M N 0.727 120.303 119.600 -0.039 0.000 2.159 141 M HA -0.170 4.313 4.480 0.005 0.000 0.263 141 M C 2.305 178.606 176.300 0.001 0.000 1.063 141 M CA 1.373 56.654 55.300 -0.031 0.000 1.110 141 M CB -0.246 32.340 32.600 -0.025 0.000 1.374 141 M HN 0.202 nan 8.290 nan 0.000 0.411 142 L N 0.395 121.632 121.223 0.024 0.000 2.044 142 L HA -0.170 4.173 4.340 0.005 0.000 0.205 142 L C 2.172 179.049 176.870 0.011 0.000 1.075 142 L CA 1.243 56.099 54.840 0.028 0.000 0.747 142 L CB -0.146 41.938 42.059 0.043 0.000 0.903 142 L HN 0.255 nan 8.230 nan 0.000 0.435 143 L N -0.175 121.050 121.223 0.003 0.000 2.083 143 L HA -0.232 4.111 4.340 0.005 0.000 0.209 143 L C 2.796 179.657 176.870 -0.015 0.000 1.083 143 L CA 1.437 56.272 54.840 -0.007 0.000 0.752 143 L CB -0.597 41.454 42.059 -0.014 0.000 0.899 143 L HN 0.338 nan 8.230 nan 0.000 0.433 144 R N 0.254 120.743 120.500 -0.019 0.000 2.120 144 R HA -0.162 4.181 4.340 0.005 0.000 0.234 144 R C 2.050 178.342 176.300 -0.014 0.000 1.123 144 R CA 1.090 57.176 56.100 -0.023 0.000 0.975 144 R CB -0.008 30.274 30.300 -0.031 0.000 0.866 144 R HN 0.279 nan 8.270 nan 0.000 0.446 145 E N 0.689 120.886 120.200 -0.005 0.000 2.267 145 E HA -0.177 4.176 4.350 0.005 0.000 0.197 145 E C 1.504 178.100 176.600 -0.005 0.000 0.998 145 E CA 1.373 57.774 56.400 0.001 0.000 0.830 145 E CB -0.010 29.697 29.700 0.011 0.000 0.751 145 E HN 0.684 nan 8.360 nan 0.000 0.491 146 I N -4.445 116.119 120.570 -0.010 0.000 3.856 146 I HA 0.458 4.631 4.170 0.005 0.000 0.330 146 I C 0.799 176.907 176.117 -0.015 0.000 1.546 146 I CA 0.091 61.382 61.300 -0.014 0.000 1.132 146 I CB 0.448 38.438 38.000 -0.017 0.000 1.157 146 I HN -0.031 nan 8.210 nan 0.000 0.440 147 G N 2.309 111.099 108.800 -0.016 0.000 2.198 147 G HA2 -0.236 3.727 3.960 0.005 0.000 0.257 147 G HA3 -0.236 3.727 3.960 0.005 0.000 0.257 147 G C -0.156 174.729 174.900 -0.025 0.000 1.042 147 G CA 0.280 45.368 45.100 -0.019 0.000 0.791 147 G HN 0.539 nan 8.290 nan 0.000 0.502 148 I N -0.499 120.054 120.570 -0.027 0.000 2.441 148 I HA 0.679 4.852 4.170 0.005 0.000 0.295 148 I C 0.022 176.112 176.117 -0.045 0.000 0.994 148 I CA -1.182 60.097 61.300 -0.034 0.000 1.144 148 I CB 2.062 40.046 38.000 -0.027 0.000 1.314 148 I HN 0.005 nan 8.210 nan 0.000 0.445 149 V N 5.921 125.798 119.914 -0.060 0.000 2.876 149 V HA 0.551 4.674 4.120 0.005 0.000 0.312 149 V C -1.120 174.917 176.094 -0.095 0.000 1.085 149 V CA -0.264 61.990 62.300 -0.076 0.000 0.945 149 V CB 2.062 33.833 31.823 -0.086 0.000 1.017 149 V HN 0.907 nan 8.190 nan 0.000 0.428 150 C N 4.673 123.915 119.300 -0.097 0.000 2.507 150 C HA 0.841 5.304 4.460 0.005 0.000 0.319 150 C C -0.226 174.689 174.990 -0.126 0.000 1.208 150 C CA -0.503 58.452 59.018 -0.104 0.000 1.619 150 C CB 0.994 28.692 27.740 -0.070 0.000 2.230 150 C HN 1.011 nan 8.230 nan 0.000 0.492 151 E N 0.570 120.674 120.200 -0.159 0.000 2.446 151 E HA 0.744 5.097 4.350 0.005 0.000 0.276 151 E C -1.008 175.586 176.600 -0.009 0.000 0.969 151 E CA -0.446 55.870 56.400 -0.140 0.000 0.800 151 E CB 2.383 31.872 29.700 -0.351 0.000 1.341 151 E HN 0.815 nan 8.360 nan 0.000 0.460 152 S N -0.736 115.067 115.700 0.172 0.000 2.672 152 S HA 0.933 5.406 4.470 0.005 0.000 0.271 152 S C -0.580 174.147 174.600 0.211 0.000 1.171 152 S CA -0.331 58.008 58.200 0.232 0.000 0.817 152 S CB 1.968 65.206 63.200 0.063 0.000 1.150 152 S HN 0.896 nan 8.310 nan 0.000 0.478 153 G N -0.279 108.566 108.800 0.074 0.000 2.368 153 G HA2 0.462 4.425 3.960 0.005 0.000 0.293 153 G HA3 0.462 4.425 3.960 0.005 0.000 0.293 153 G C -1.950 172.953 174.900 0.005 0.000 1.467 153 G CA -0.813 44.288 45.100 0.003 0.000 0.804 153 G HN 0.677 nan 8.290 nan 0.000 0.535 154 I N 1.586 122.187 120.570 0.052 0.000 2.371 154 I HA 0.298 4.471 4.170 0.005 0.000 0.290 154 I C 1.371 177.491 176.117 0.006 0.000 1.028 154 I CA -0.403 60.916 61.300 0.033 0.000 1.345 154 I CB 1.137 39.168 38.000 0.051 0.000 1.407 154 I HN 0.648 nan 8.210 nan 0.000 0.501 155 I N 2.019 122.590 120.570 0.001 0.000 4.082 155 I HA 0.442 4.615 4.170 0.005 0.000 0.337 155 I C 0.279 176.424 176.117 0.046 0.000 1.352 155 I CA 0.041 61.367 61.300 0.043 0.000 1.097 155 I CB 0.585 38.610 38.000 0.042 0.000 1.048 155 I HN 0.583 nan 8.210 nan 0.000 0.393 156 E N 1.654 121.867 120.200 0.022 0.000 2.422 156 E HA 0.554 4.907 4.350 0.005 0.000 0.289 156 E C -1.844 174.767 176.600 0.018 0.000 0.985 156 E CA -0.596 55.818 56.400 0.024 0.000 0.812 156 E CB 2.679 32.395 29.700 0.028 0.000 1.226 156 E HN 0.273 nan 8.360 nan 0.000 0.419 157 I N 3.014 123.595 120.570 0.019 0.000 2.548 157 I HA 0.363 4.536 4.170 0.005 0.000 0.287 157 I C 0.652 176.782 176.117 0.022 0.000 1.103 157 I CA -0.376 60.933 61.300 0.015 0.000 1.049 157 I CB 2.027 40.027 38.000 0.000 0.000 1.232 157 I HN 0.892 nan 8.210 nan 0.000 0.429 158 G N 4.106 112.925 108.800 0.032 0.000 2.283 158 G HA2 -0.148 3.815 3.960 0.005 0.000 0.280 158 G HA3 -0.148 3.815 3.960 0.005 0.000 0.280 158 G C 1.019 175.939 174.900 0.034 0.000 1.029 158 G CA 0.762 45.882 45.100 0.033 0.000 0.840 158 G HN 1.614 nan 8.290 nan 0.000 0.505 159 G N -1.405 107.420 108.800 0.042 0.000 2.205 159 G HA2 -0.291 3.672 3.960 0.005 0.000 0.261 159 G HA3 -0.291 3.672 3.960 0.005 0.000 0.261 159 G C 0.508 175.428 174.900 0.034 0.000 0.980 159 G CA 0.342 45.468 45.100 0.043 0.000 0.632 159 G HN 1.338 nan 8.290 nan 0.000 0.533 160 I N 2.216 122.802 120.570 0.026 0.000 2.406 160 I HA 0.193 4.366 4.170 0.005 0.000 0.293 160 I C 0.729 176.859 176.117 0.020 0.000 1.101 160 I CA 0.047 61.358 61.300 0.017 0.000 1.334 160 I CB 0.456 38.462 38.000 0.010 0.000 1.421 160 I HN 0.067 nan 8.210 nan 0.000 0.513 161 K N 5.340 125.754 120.400 0.022 0.000 2.118 161 K HA 0.693 5.016 4.320 0.005 0.000 0.264 161 K C -0.094 176.516 176.600 0.017 0.000 1.000 161 K CA -0.688 55.618 56.287 0.031 0.000 0.929 161 K CB 1.468 33.991 32.500 0.039 0.000 1.021 161 K HN 0.609 nan 8.250 nan 0.000 0.463 162 A N 1.809 124.653 122.820 0.040 0.000 2.293 162 A HA 0.236 4.559 4.320 0.005 0.000 0.302 162 A C 0.207 177.750 177.584 -0.068 0.000 1.119 162 A CA -0.407 51.633 52.037 0.006 0.000 0.823 162 A CB 0.597 19.651 19.000 0.090 0.000 1.097 162 A HN 0.852 nan 8.150 nan 0.000 0.491 163 K N 0.253 120.546 120.400 -0.179 0.000 2.387 163 K HA 0.129 4.452 4.320 0.005 0.000 0.197 163 K C -0.257 176.052 176.600 -0.486 0.000 1.127 163 K CA 0.225 56.358 56.287 -0.256 0.000 0.950 163 K CB 0.287 32.695 32.500 -0.154 0.000 1.017 163 K HN 0.705 nan 8.250 nan 0.000 0.519 164 N N 0.446 118.876 118.700 -0.451 0.000 2.319 164 N HA 0.261 5.004 4.740 0.005 0.000 0.305 164 N C -1.329 173.903 175.510 -0.463 0.000 1.103 164 N CA -0.437 52.327 53.050 -0.476 0.000 0.815 164 N CB 1.319 39.666 38.487 -0.234 0.000 1.288 164 N HN -0.113 nan 8.380 nan 0.000 0.493 165 Y N -0.350 119.896 120.300 -0.091 0.000 2.341 165 Y HA 0.339 4.892 4.550 0.005 0.000 0.338 165 Y C -0.092 175.718 175.900 -0.149 0.000 0.965 165 Y CA -0.997 56.994 58.100 -0.181 0.000 1.108 165 Y CB 1.393 39.742 38.460 -0.184 0.000 1.180 165 Y HN 0.345 nan 8.280 nan 0.000 0.458 166 D N 3.230 123.593 120.400 -0.062 0.000 2.402 166 D HA 0.188 4.831 4.640 0.005 0.000 0.252 166 D C -0.260 176.034 176.300 -0.010 0.000 1.294 166 D CA -0.312 53.706 54.000 0.029 0.000 0.948 166 D CB 0.547 41.377 40.800 0.050 0.000 1.202 166 D HN 0.388 nan 8.370 nan 0.000 0.561 167 F N 1.985 121.995 119.950 0.100 0.000 2.365 167 F HA -0.013 4.516 4.527 0.005 0.000 0.300 167 F C 2.322 178.164 175.800 0.070 0.000 1.090 167 F CA 0.617 58.659 58.000 0.070 0.000 1.408 167 F CB -0.273 38.743 39.000 0.027 0.000 1.060 167 F HN 0.429 nan 8.300 nan 0.000 0.534 168 N N -0.699 118.142 118.700 0.235 0.000 2.171 168 N HA -0.238 4.505 4.740 0.005 0.000 0.184 168 N C 2.220 177.811 175.510 0.134 0.000 1.021 168 N CA 0.705 53.847 53.050 0.153 0.000 0.854 168 N CB -0.237 38.325 38.487 0.124 0.000 0.994 168 N HN 0.260 nan 8.380 nan 0.000 0.426 169 H N 0.574 119.683 119.070 0.065 0.000 2.423 169 H HA 0.018 4.577 4.556 0.005 0.000 0.297 169 H C 1.749 177.115 175.328 0.063 0.000 1.075 169 H CA 1.469 57.547 56.048 0.050 0.000 1.342 169 H CB 0.051 29.830 29.762 0.028 0.000 1.395 169 H HN 0.399 nan 8.280 nan 0.000 0.530 170 A N 1.138 124.091 122.820 0.223 0.000 1.898 170 A HA -0.052 4.271 4.320 0.005 0.000 0.216 170 A C 2.824 180.531 177.584 0.205 0.000 1.181 170 A CA 0.843 53.006 52.037 0.210 0.000 0.620 170 A CB -0.810 18.256 19.000 0.111 0.000 0.819 170 A HN 0.405 nan 8.150 nan 0.000 0.442 171 L N 0.001 121.297 121.223 0.121 0.000 2.081 171 L HA -0.203 4.140 4.340 0.005 0.000 0.212 171 L C 2.390 179.332 176.870 0.121 0.000 1.080 171 L CA 1.872 56.760 54.840 0.081 0.000 0.754 171 L CB -0.372 41.715 42.059 0.046 0.000 0.893 171 L HN 0.516 nan 8.230 nan 0.000 0.433 172 K N -0.331 120.107 120.400 0.063 0.000 2.372 172 K HA 0.086 4.409 4.320 0.005 0.000 0.200 172 K C 0.436 177.042 176.600 0.010 0.000 1.022 172 K CA 0.019 56.327 56.287 0.035 0.000 1.125 172 K CB 0.311 32.794 32.500 -0.030 0.000 0.855 172 K HN 0.037 nan 8.250 nan 0.000 0.524 173 S N 1.190 116.924 115.700 0.056 0.000 2.537 173 S HA 0.168 4.641 4.470 0.005 0.000 0.275 173 S C 0.410 175.001 174.600 -0.015 0.000 1.272 173 S CA -0.294 57.922 58.200 0.026 0.000 1.050 173 S CB 1.171 64.436 63.200 0.107 0.000 0.961 173 S HN 0.229 nan 8.310 nan 0.000 0.496 174 E N 3.008 123.163 120.200 -0.075 0.000 2.209 174 E HA -0.110 4.243 4.350 0.005 0.000 0.196 174 E C 1.114 177.492 176.600 -0.370 0.000 0.993 174 E CA 1.622 57.924 56.400 -0.163 0.000 0.819 174 E CB -0.273 29.369 29.700 -0.097 0.000 0.745 174 E HN 0.803 nan 8.360 nan 0.000 0.477 175 I N -4.516 115.869 120.570 -0.309 0.000 3.833 175 I HA 0.281 4.454 4.170 0.005 0.000 0.328 175 I C -0.455 175.516 176.117 -0.245 0.000 1.554 175 I CA -0.475 60.596 61.300 -0.382 0.000 1.116 175 I CB -0.246 37.652 38.000 -0.170 0.000 1.182 175 I HN -0.079 nan 8.210 nan 0.000 0.459 176 F N 0.974 120.930 119.950 0.009 0.000 3.097 176 F HA -0.301 4.229 4.527 0.005 0.000 0.278 176 F C 1.229 177.038 175.800 0.014 0.000 0.917 176 F CA 0.053 58.060 58.000 0.012 0.000 0.962 176 F CB -1.482 37.514 39.000 -0.006 0.000 0.964 176 F HN 0.488 nan 8.300 nan 0.000 0.668 177 A N 0.735 123.655 122.820 0.167 0.000 2.498 177 A HA 0.433 4.755 4.320 0.005 0.000 0.239 177 A C 0.907 178.550 177.584 0.097 0.000 1.068 177 A CA -0.140 51.959 52.037 0.104 0.000 0.766 177 A CB 0.498 19.544 19.000 0.075 0.000 1.003 177 A HN 0.499 nan 8.150 nan 0.000 0.497 178 L N 0.488 121.714 121.223 0.005 0.000 2.477 178 L HA 0.128 4.471 4.340 0.005 0.000 0.220 178 L C 0.319 177.129 176.870 -0.100 0.000 1.106 178 L CA 0.358 55.159 54.840 -0.065 0.000 0.851 178 L CB 0.209 42.204 42.059 -0.107 0.000 0.994 178 L HN 0.671 nan 8.230 nan 0.000 0.462 179 D N 0.404 120.737 120.400 -0.113 0.000 2.453 179 D HA 0.043 4.686 4.640 0.005 0.000 0.238 179 D C 0.891 177.038 176.300 -0.256 0.000 1.088 179 D CA -0.188 53.705 54.000 -0.180 0.000 0.854 179 D CB 1.447 42.177 40.800 -0.116 0.000 1.076 179 D HN 0.293 nan 8.370 nan 0.000 0.533 180 E N 2.272 122.194 120.200 -0.463 0.000 2.204 180 E HA -0.166 4.187 4.350 0.005 0.000 0.195 180 E C 0.436 176.943 176.600 -0.154 0.000 0.990 180 E CA 1.011 57.146 56.400 -0.441 0.000 0.821 180 E CB 0.031 29.406 29.700 -0.541 0.000 0.750 180 E HN 0.484 nan 8.360 nan 0.000 0.477 181 E N 0.052 120.172 120.200 -0.133 0.000 2.502 181 E HA -0.021 4.332 4.350 0.005 0.000 0.194 181 E C 1.222 177.787 176.600 -0.058 0.000 1.062 181 E CA 0.150 56.505 56.400 -0.076 0.000 0.867 181 E CB 0.307 29.963 29.700 -0.073 0.000 0.888 181 E HN 0.298 nan 8.360 nan 0.000 0.510 182 Q N -0.555 119.208 119.800 -0.062 0.000 2.211 182 Q HA 0.038 4.381 4.340 0.005 0.000 0.242 182 Q C 1.394 177.380 176.000 -0.024 0.000 0.825 182 Q CA 0.084 55.864 55.803 -0.039 0.000 0.951 182 Q CB 0.641 29.356 28.738 -0.039 0.000 1.130 182 Q HN 0.277 nan 8.270 nan 0.000 0.496 183 E N 1.633 121.819 120.200 -0.023 0.000 2.049 183 E HA -0.232 4.121 4.350 0.005 0.000 0.198 183 E C 1.380 177.983 176.600 0.006 0.000 1.007 183 E CA 1.292 57.696 56.400 0.006 0.000 0.809 183 E CB 0.365 30.095 29.700 0.050 0.000 0.749 183 E HN 0.128 nan 8.360 nan 0.000 0.450 184 E N 0.014 120.218 120.200 0.006 0.000 2.085 184 E HA -0.221 4.132 4.350 0.005 0.000 0.194 184 E C 1.950 178.548 176.600 -0.003 0.000 0.994 184 E CA 1.164 57.566 56.400 0.003 0.000 0.801 184 E CB -0.378 29.323 29.700 0.002 0.000 0.743 184 E HN 0.404 nan 8.360 nan 0.000 0.453 185 A N 1.023 123.840 122.820 -0.005 0.000 1.902 185 A HA -0.224 4.099 4.320 0.005 0.000 0.217 185 A C 2.147 179.728 177.584 -0.004 0.000 1.181 185 A CA 1.563 53.597 52.037 -0.005 0.000 0.623 185 A CB -0.499 18.497 19.000 -0.006 0.000 0.818 185 A HN 0.229 nan 8.150 nan 0.000 0.443 186 Q N -0.359 119.438 119.800 -0.005 0.000 2.084 186 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 186 Q C 2.070 178.064 176.000 -0.010 0.000 0.978 186 Q CA 1.767 57.567 55.803 -0.005 0.000 0.844 186 Q CB -0.164 28.571 28.738 -0.005 0.000 0.898 186 Q HN 0.645 nan 8.270 nan 0.000 0.426 187 K N -0.357 120.036 120.400 -0.011 0.000 2.097 187 K HA -0.071 4.252 4.320 0.005 0.000 0.205 187 K C 2.155 178.747 176.600 -0.013 0.000 1.050 187 K CA 1.472 57.749 56.287 -0.017 0.000 0.938 187 K CB -0.066 32.425 32.500 -0.015 0.000 0.718 187 K HN 0.113 nan 8.250 nan 0.000 0.442 188 T N 1.125 115.674 114.554 -0.009 0.000 2.803 188 T HA -0.153 4.200 4.350 0.005 0.000 0.269 188 T C 1.923 176.618 174.700 -0.007 0.000 1.052 188 T CA 1.362 63.456 62.100 -0.008 0.000 1.136 188 T CB -0.192 68.672 68.868 -0.007 0.000 0.864 188 T HN 0.331 nan 8.240 nan 0.000 0.467 189 A N 0.927 123.744 122.820 -0.005 0.000 1.930 189 A HA 0.049 4.372 4.320 0.005 0.000 0.217 189 A C 2.242 179.825 177.584 -0.001 0.000 1.175 189 A CA 0.952 52.988 52.037 -0.001 0.000 0.627 189 A CB -0.605 18.396 19.000 0.003 0.000 0.815 189 A HN 0.531 nan 8.150 nan 0.000 0.443 190 I N -0.543 120.024 120.570 -0.006 0.000 2.315 190 I HA -0.278 3.895 4.170 0.005 0.000 0.248 190 I C 2.665 178.779 176.117 -0.004 0.000 1.117 190 I CA 1.260 62.556 61.300 -0.006 0.000 1.404 190 I CB -0.428 37.561 38.000 -0.018 0.000 1.071 190 I HN 0.448 nan 8.210 nan 0.000 0.419 191 Q N 0.489 120.283 119.800 -0.009 0.000 2.167 191 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 191 Q C 1.847 177.836 176.000 -0.018 0.000 0.970 191 Q CA 1.119 56.914 55.803 -0.012 0.000 0.855 191 Q CB -0.157 28.572 28.738 -0.014 0.000 0.911 191 Q HN 0.519 nan 8.270 nan 0.000 0.438 192 N N 0.655 119.346 118.700 -0.015 0.000 2.270 192 N HA -0.069 4.674 4.740 0.005 0.000 0.181 192 N C 1.623 177.121 175.510 -0.019 0.000 1.016 192 N CA 1.132 54.169 53.050 -0.020 0.000 0.870 192 N CB -0.177 38.302 38.487 -0.012 0.000 0.979 192 N HN 0.214 nan 8.380 nan 0.000 0.431 193 A N 1.535 124.354 122.820 -0.002 0.000 1.877 193 A HA -0.056 4.267 4.320 0.005 0.000 0.216 193 A C 2.298 179.892 177.584 0.016 0.000 1.186 193 A CA 0.886 52.934 52.037 0.018 0.000 0.620 193 A CB -0.673 18.347 19.000 0.033 0.000 0.822 193 A HN 0.182 nan 8.150 nan 0.000 0.443 194 I N -0.469 120.106 120.570 0.009 0.000 2.208 194 I HA -0.284 3.889 4.170 0.005 0.000 0.245 194 I C 2.572 178.630 176.117 -0.098 0.000 1.097 194 I CA 1.922 63.228 61.300 0.010 0.000 1.363 194 I CB -0.321 37.688 38.000 0.014 0.000 1.051 194 I HN 0.396 nan 8.210 nan 0.000 0.413 195 K N 1.117 121.446 120.400 -0.118 0.000 2.063 195 K HA -0.175 4.148 4.320 0.005 0.000 0.208 195 K C 1.502 177.905 176.600 -0.328 0.000 1.048 195 K CA 1.559 57.728 56.287 -0.197 0.000 0.928 195 K CB -0.027 32.408 32.500 -0.108 0.000 0.713 195 K HN 0.322 nan 8.250 nan 0.000 0.442 196 N N 0.461 119.047 118.700 -0.189 0.000 2.383 196 N HA -0.055 4.688 4.740 0.005 0.000 0.192 196 N C -0.693 174.791 175.510 -0.043 0.000 1.141 196 N CA 0.389 53.361 53.050 -0.131 0.000 0.851 196 N CB 0.151 38.618 38.487 -0.034 0.000 0.976 196 N HN 0.276 nan 8.380 nan 0.000 0.465 197 H N -0.404 118.694 119.070 0.046 0.000 2.791 197 H HA -0.160 4.399 4.556 0.006 0.000 0.302 197 H C -0.314 175.086 175.328 0.119 0.000 1.198 197 H CA 0.781 56.888 56.048 0.100 0.000 1.145 197 H CB -1.317 28.470 29.762 0.042 0.000 1.385 197 H HN 0.368 nan 8.280 nan 0.000 0.409 198 D N -0.467 120.033 120.400 0.167 0.000 2.712 198 D HA 0.622 5.265 4.640 0.005 0.000 0.252 198 D C 0.133 176.505 176.300 0.120 0.000 1.123 198 D CA 0.265 54.345 54.000 0.134 0.000 1.109 198 D CB 1.906 42.757 40.800 0.085 0.000 1.313 198 D HN 0.250 nan 8.370 nan 0.000 0.629 199 S N -0.625 115.131 115.700 0.093 0.000 2.588 199 S HA 0.782 5.255 4.470 0.005 0.000 0.275 199 S C -0.520 174.116 174.600 0.061 0.000 1.130 199 S CA -0.832 57.416 58.200 0.080 0.000 0.855 199 S CB 1.327 64.578 63.200 0.085 0.000 1.116 199 S HN 0.447 nan 8.310 nan 0.000 0.472 200 I N -1.173 119.428 120.570 0.052 0.000 2.828 200 I HA 0.895 5.068 4.170 0.005 0.000 0.302 200 I C 0.345 176.496 176.117 0.056 0.000 1.101 200 I CA -1.248 60.081 61.300 0.049 0.000 1.031 200 I CB 1.644 39.666 38.000 0.036 0.000 1.231 200 I HN 0.835 nan 8.210 nan 0.000 0.427 201 G N 1.405 110.247 108.800 0.071 0.000 2.547 201 G HA2 0.730 4.693 3.960 0.005 0.000 0.291 201 G HA3 0.730 4.693 3.960 0.005 0.000 0.291 201 G C -0.416 174.536 174.900 0.087 0.000 1.211 201 G CA -0.382 44.780 45.100 0.102 0.000 0.950 201 G HN 1.130 nan 8.290 nan 0.000 0.504 202 G N -2.492 106.381 108.800 0.122 0.000 2.649 202 G HA2 0.555 4.518 3.960 0.005 0.000 0.290 202 G HA3 0.555 4.518 3.960 0.005 0.000 0.290 202 G C -1.958 173.010 174.900 0.114 0.000 1.426 202 G CA -0.402 44.744 45.100 0.076 0.000 0.794 202 G HN 0.956 nan 8.290 nan 0.000 0.483 203 V N 0.261 120.194 119.914 0.032 0.000 2.577 203 V HA 0.748 4.871 4.120 0.005 0.000 0.303 203 V C 0.306 176.400 176.094 -0.001 0.000 1.042 203 V CA -0.528 61.738 62.300 -0.057 0.000 0.872 203 V CB 1.179 32.868 31.823 -0.224 0.000 0.998 203 V HN 1.296 nan 8.190 nan 0.000 0.423 204 A N 4.528 127.393 122.820 0.076 0.000 2.312 204 A HA 0.931 5.254 4.320 0.005 0.000 0.328 204 A C -1.065 176.531 177.584 0.020 0.000 1.158 204 A CA -0.534 51.548 52.037 0.075 0.000 0.821 204 A CB 1.361 20.471 19.000 0.183 0.000 1.170 204 A HN 0.856 nan 8.150 nan 0.000 0.490 205 L N 2.199 123.418 121.223 -0.006 0.000 2.333 205 L HA 0.770 5.113 4.340 0.005 0.000 0.280 205 L C -1.388 175.513 176.870 0.052 0.000 1.004 205 L CA -0.234 54.588 54.840 -0.030 0.000 0.820 205 L CB 1.242 43.205 42.059 -0.161 0.000 1.247 205 L HN 0.536 nan 8.230 nan 0.000 0.416 206 I N 4.842 125.440 120.570 0.047 0.000 2.509 206 I HA 0.647 4.820 4.170 0.005 0.000 0.293 206 I C -0.335 175.793 176.117 0.018 0.000 1.020 206 I CA -0.389 60.943 61.300 0.053 0.000 1.088 206 I CB 1.897 39.918 38.000 0.035 0.000 1.267 206 I HN 0.594 nan 8.210 nan 0.000 0.430 207 R N 3.608 124.090 120.500 -0.029 0.000 2.698 207 R HA 0.933 5.276 4.340 0.005 0.000 0.275 207 R C -1.841 174.379 176.300 -0.132 0.000 1.001 207 R CA -0.784 55.259 56.100 -0.096 0.000 0.896 207 R CB 2.125 32.323 30.300 -0.171 0.000 1.218 207 R HN 0.786 nan 8.270 nan 0.000 0.462 208 A N 3.871 126.629 122.820 -0.104 0.000 2.343 208 A HA 0.722 5.045 4.320 0.005 0.000 0.316 208 A C -0.970 176.558 177.584 -0.094 0.000 1.104 208 A CA -0.841 51.140 52.037 -0.094 0.000 0.768 208 A CB 1.053 20.018 19.000 -0.058 0.000 1.213 208 A HN 0.918 nan 8.150 nan 0.000 0.456 209 R N 0.352 120.792 120.500 -0.100 0.000 2.781 209 R HA 0.758 5.101 4.340 0.005 0.000 0.269 209 R C -0.736 175.526 176.300 -0.063 0.000 1.025 209 R CA -0.584 55.467 56.100 -0.082 0.000 0.914 209 R CB 1.256 31.491 30.300 -0.108 0.000 1.236 209 R HN 0.524 nan 8.270 nan 0.000 0.465 210 S N 0.143 115.817 115.700 -0.044 0.000 2.513 210 S HA 0.267 4.740 4.470 0.005 0.000 0.276 210 S C 1.357 175.935 174.600 -0.036 0.000 1.254 210 S CA -0.902 57.279 58.200 -0.033 0.000 1.053 210 S CB 0.362 63.551 63.200 -0.018 0.000 0.958 210 S HN 0.599 nan 8.310 nan 0.000 0.491 211 I N 3.101 123.650 120.570 -0.034 0.000 2.208 211 I HA -0.101 4.072 4.170 0.005 0.000 0.245 211 I C 1.056 177.160 176.117 -0.023 0.000 1.097 211 I CA 0.862 62.142 61.300 -0.033 0.000 1.363 211 I CB -0.162 37.821 38.000 -0.029 0.000 1.051 211 I HN 0.458 nan 8.210 nan 0.000 0.413 212 K N 2.365 122.755 120.400 -0.017 0.000 2.447 212 K HA 0.071 4.394 4.320 0.005 0.000 0.281 212 K C -0.011 176.584 176.600 -0.008 0.000 1.031 212 K CA 0.299 56.580 56.287 -0.010 0.000 1.019 212 K CB 0.124 32.620 32.500 -0.007 0.000 0.918 212 K HN 0.091 nan 8.250 nan 0.000 0.476 213 T N 4.472 119.022 114.554 -0.005 0.000 2.866 213 T HA -0.071 4.282 4.350 0.005 0.000 0.293 213 T C 0.509 175.210 174.700 0.001 0.000 1.005 213 T CA 0.049 62.148 62.100 -0.002 0.000 1.162 213 T CB -0.143 68.726 68.868 0.002 0.000 0.968 213 T HN 0.489 nan 8.240 nan 0.000 0.530 214 N N 2.776 121.478 118.700 0.003 0.000 2.686 214 N HA -0.168 4.575 4.740 0.005 0.000 0.261 214 N C -0.435 175.079 175.510 0.006 0.000 1.001 214 N CA 0.744 53.798 53.050 0.006 0.000 0.764 214 N CB -0.302 38.190 38.487 0.009 0.000 0.898 214 N HN 0.632 nan 8.380 nan 0.000 0.544 215 Q N 0.802 120.604 119.800 0.003 0.000 2.347 215 Q HA 0.297 4.640 4.340 0.005 0.000 0.271 215 Q C -0.529 175.474 176.000 0.006 0.000 1.064 215 Q CA -0.565 55.240 55.803 0.004 0.000 0.800 215 Q CB 1.534 30.271 28.738 -0.000 0.000 1.304 215 Q HN 0.018 nan 8.270 nan 0.000 0.438 216 K N 2.520 122.927 120.400 0.013 0.000 2.154 216 K HA 0.388 4.711 4.320 0.005 0.000 0.264 216 K C 0.448 177.055 176.600 0.012 0.000 1.008 216 K CA -0.388 55.910 56.287 0.018 0.000 0.937 216 K CB 0.582 33.102 32.500 0.032 0.000 1.002 216 K HN 0.584 nan 8.250 nan 0.000 0.469 217 L N 2.307 123.537 121.223 0.011 0.000 2.475 217 L HA 0.202 4.545 4.340 0.005 0.000 0.253 217 L C -1.845 175.034 176.870 0.014 0.000 1.198 217 L CA -1.907 52.935 54.840 0.004 0.000 0.814 217 L CB 0.087 42.145 42.059 -0.003 0.000 1.134 217 L HN 0.299 nan 8.230 nan 0.000 0.478 218 P HA 0.095 nan 4.420 nan 0.000 0.268 218 P C -0.855 176.464 177.300 0.030 0.000 1.204 218 P CA 0.297 63.410 63.100 0.021 0.000 0.768 218 P CB 0.351 32.060 31.700 0.015 0.000 0.842 219 I N 2.453 123.049 120.570 0.044 0.000 2.315 219 I HA 0.414 4.587 4.170 0.005 0.000 0.291 219 I C 1.275 177.423 176.117 0.052 0.000 1.006 219 I CA 0.374 61.705 61.300 0.051 0.000 1.265 219 I CB 0.638 38.677 38.000 0.065 0.000 1.387 219 I HN 0.669 nan 8.210 nan 0.000 0.475 220 G N 5.380 114.204 108.800 0.040 0.000 2.183 220 G HA2 -0.154 3.809 3.960 0.005 0.000 0.168 220 G HA3 -0.154 3.809 3.960 0.005 0.000 0.168 220 G C -0.004 174.912 174.900 0.025 0.000 1.008 220 G CA -0.781 44.340 45.100 0.036 0.000 0.677 220 G HN 0.434 nan 8.290 nan 0.000 0.498 221 L N 1.031 122.264 121.223 0.017 0.000 2.462 221 L HA 0.521 4.864 4.340 0.005 0.000 0.272 221 L C 1.051 177.916 176.870 -0.008 0.000 1.166 221 L CA 1.029 55.872 54.840 0.006 0.000 0.880 221 L CB 0.767 42.828 42.059 0.002 0.000 1.142 221 L HN 0.869 nan 8.230 nan 0.000 0.473 222 G N 2.909 111.699 108.800 -0.017 0.000 2.351 222 G HA2 0.058 4.021 3.960 0.005 0.000 0.472 222 G HA3 0.058 4.021 3.960 0.005 0.000 0.472 222 G C -1.648 173.232 174.900 -0.034 0.000 1.570 222 G CA -0.903 44.180 45.100 -0.028 0.000 0.921 222 G HN 0.317 nan 8.290 nan 0.000 0.674 223 Q N 0.721 120.494 119.800 -0.044 0.000 2.327 223 Q HA 0.631 4.974 4.340 0.005 0.000 0.270 223 Q C 0.910 176.884 176.000 -0.042 0.000 1.022 223 Q CA 0.335 56.110 55.803 -0.048 0.000 0.773 223 Q CB 1.344 30.038 28.738 -0.074 0.000 1.251 223 Q HN 2.333 nan 8.270 nan 0.000 0.457 224 G N 1.591 110.367 108.800 -0.041 0.000 2.606 224 G HA2 -0.327 3.636 3.960 0.005 0.000 0.285 224 G HA3 -0.327 3.636 3.960 0.005 0.000 0.285 224 G C 0.634 175.474 174.900 -0.101 0.000 1.311 224 G CA 0.265 45.335 45.100 -0.051 0.000 0.922 224 G HN 0.584 nan 8.290 nan 0.000 0.559 225 L N -1.723 119.396 121.223 -0.173 0.000 2.131 225 L HA 0.136 4.479 4.340 0.005 0.000 0.206 225 L C 2.259 178.808 176.870 -0.535 0.000 1.087 225 L CA 1.154 55.764 54.840 -0.384 0.000 0.767 225 L CB -0.163 41.564 42.059 -0.553 0.000 0.917 225 L HN 0.529 nan 8.230 nan 0.000 0.441 226 Y N -0.932 119.357 120.300 -0.018 0.000 2.468 226 Y HA 0.394 4.947 4.550 0.005 0.000 0.268 226 Y C 1.061 176.948 175.900 -0.021 0.000 1.177 226 Y CA -0.136 57.953 58.100 -0.018 0.000 1.265 226 Y CB 0.224 38.675 38.460 -0.015 0.000 1.103 226 Y HN 0.021 nan 8.280 nan 0.000 0.522 227 A N -0.108 122.735 122.820 0.039 0.000 2.843 227 A HA 0.298 4.621 4.320 0.005 0.000 0.248 227 A C 0.077 177.648 177.584 -0.021 0.000 0.904 227 A CA -0.651 51.395 52.037 0.014 0.000 1.091 227 A CB -0.145 18.855 19.000 -0.001 0.000 1.208 227 A HN 0.065 nan 8.150 nan 0.000 0.476 228 K N -0.157 120.223 120.400 -0.034 0.000 2.319 228 K HA 0.168 4.491 4.320 0.005 0.000 0.265 228 K C 1.157 177.741 176.600 -0.028 0.000 1.000 228 K CA -0.449 55.812 56.287 -0.043 0.000 0.943 228 K CB 0.895 33.360 32.500 -0.058 0.000 0.950 228 K HN 0.297 nan 8.250 nan 0.000 0.485 229 L N 3.115 124.321 121.223 -0.029 0.000 1.989 229 L HA -0.250 4.093 4.340 0.005 0.000 0.211 229 L C 1.691 178.550 176.870 -0.018 0.000 1.071 229 L CA 2.147 56.974 54.840 -0.022 0.000 0.749 229 L CB -0.618 41.428 42.059 -0.023 0.000 0.890 229 L HN 0.839 nan 8.230 nan 0.000 0.431 230 D N -0.470 119.916 120.400 -0.022 0.000 2.178 230 D HA -0.152 4.491 4.640 0.005 0.000 0.202 230 D C 1.973 178.267 176.300 -0.011 0.000 0.974 230 D CA 1.317 55.307 54.000 -0.017 0.000 0.841 230 D CB -0.720 40.068 40.800 -0.021 0.000 0.953 230 D HN 0.430 nan 8.370 nan 0.000 0.478 231 A N 0.949 123.761 122.820 -0.012 0.000 1.902 231 A HA -0.157 4.166 4.320 0.005 0.000 0.217 231 A C 2.160 179.747 177.584 0.005 0.000 1.181 231 A CA 1.397 53.433 52.037 -0.001 0.000 0.623 231 A CB -0.327 18.675 19.000 0.003 0.000 0.818 231 A HN -0.001 nan 8.150 nan 0.000 0.443 232 K N -0.322 120.079 120.400 0.003 0.000 2.155 232 K HA 0.098 4.421 4.320 0.005 0.000 0.203 232 K C 1.793 178.396 176.600 0.006 0.000 1.052 232 K CA 0.784 57.075 56.287 0.007 0.000 0.948 232 K CB -0.444 32.058 32.500 0.003 0.000 0.728 232 K HN 0.611 nan 8.250 nan 0.000 0.448 233 I N 0.869 121.440 120.570 0.002 0.000 2.163 233 I HA -0.253 3.920 4.170 0.005 0.000 0.240 233 I C 2.393 178.512 176.117 0.003 0.000 1.081 233 I CA 1.096 62.398 61.300 0.003 0.000 1.353 233 I CB -0.391 37.609 38.000 -0.001 0.000 1.054 233 I HN 0.026 nan 8.210 nan 0.000 0.407 234 A N 0.304 123.124 122.820 0.001 0.000 1.892 234 A HA -0.307 4.016 4.320 0.005 0.000 0.218 234 A C 2.315 179.897 177.584 -0.003 0.000 1.188 234 A CA 2.172 54.208 52.037 -0.002 0.000 0.631 234 A CB -0.780 18.218 19.000 -0.003 0.000 0.822 234 A HN 0.531 nan 8.150 nan 0.000 0.447 235 E N -0.183 120.019 120.200 0.004 0.000 2.085 235 E HA -0.169 4.184 4.350 0.005 0.000 0.194 235 E C 2.164 178.769 176.600 0.009 0.000 0.994 235 E CA 1.193 57.597 56.400 0.007 0.000 0.801 235 E CB -0.264 29.445 29.700 0.014 0.000 0.743 235 E HN 0.542 nan 8.360 nan 0.000 0.453 236 A N 0.941 123.769 122.820 0.013 0.000 1.873 236 A HA -0.172 4.151 4.320 0.005 0.000 0.215 236 A C 2.169 179.762 177.584 0.014 0.000 1.186 236 A CA 1.668 53.718 52.037 0.021 0.000 0.616 236 A CB -0.373 18.643 19.000 0.026 0.000 0.823 236 A HN 0.252 nan 8.150 nan 0.000 0.442 237 M N -1.677 117.925 119.600 0.002 0.000 2.067 237 M HA -0.081 4.402 4.480 0.005 0.000 0.260 237 M C 2.269 178.537 176.300 -0.053 0.000 1.069 237 M CA 1.766 57.054 55.300 -0.019 0.000 1.117 237 M CB -1.354 31.232 32.600 -0.025 0.000 1.334 237 M HN 0.455 nan 8.290 nan 0.000 0.407 238 M N 0.652 120.225 119.600 -0.046 0.000 2.346 238 M HA -0.055 4.428 4.480 0.005 0.000 0.263 238 M C 1.800 178.076 176.300 -0.040 0.000 1.064 238 M CA 1.433 56.698 55.300 -0.057 0.000 1.083 238 M CB -0.930 31.648 32.600 -0.038 0.000 1.399 238 M HN 0.310 nan 8.290 nan 0.000 0.435 239 G N -0.459 108.333 108.800 -0.014 0.000 2.598 239 G HA2 0.008 3.971 3.960 0.005 0.000 0.215 239 G HA3 0.008 3.971 3.960 0.005 0.000 0.215 239 G C 0.593 175.507 174.900 0.023 0.000 1.131 239 G CA -0.207 44.898 45.100 0.009 0.000 0.785 239 G HN 0.393 nan 8.290 nan 0.000 0.539 240 L N 1.316 122.544 121.223 0.009 0.000 2.367 240 L HA 0.131 4.474 4.340 0.005 0.000 0.275 240 L C 0.452 177.344 176.870 0.036 0.000 1.129 240 L CA -0.474 54.394 54.840 0.046 0.000 0.839 240 L CB 0.682 42.777 42.059 0.060 0.000 1.133 240 L HN 0.163 nan 8.230 nan 0.000 0.453 241 N N 2.669 121.422 118.700 0.089 0.000 2.447 241 N HA 0.073 4.816 4.740 0.005 0.000 0.263 241 N C 0.849 176.423 175.510 0.107 0.000 1.226 241 N CA 0.941 54.043 53.050 0.087 0.000 0.906 241 N CB 0.443 38.998 38.487 0.114 0.000 1.060 241 N HN 0.896 nan 8.380 nan 0.000 0.468 242 G N 1.756 110.589 108.800 0.054 0.000 2.238 242 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 242 G HA3 -0.249 3.714 3.960 0.005 0.000 0.217 242 G C -0.031 174.824 174.900 -0.074 0.000 0.996 242 G CA -0.084 45.067 45.100 0.084 0.000 0.632 242 G HN 0.550 nan 8.290 nan 0.000 0.503 243 V N 2.065 121.834 119.914 -0.242 0.000 2.508 243 V HA 0.478 4.601 4.120 0.005 0.000 0.281 243 V C 0.956 176.951 176.094 -0.164 0.000 1.041 243 V CA 0.314 62.385 62.300 -0.381 0.000 1.016 243 V CB 1.571 33.141 31.823 -0.422 0.000 0.984 243 V HN 0.230 nan 8.190 nan 0.000 0.478 244 K N 2.822 123.154 120.400 -0.113 0.000 2.438 244 K HA 0.578 4.901 4.320 0.005 0.000 0.206 244 K C 0.064 176.627 176.600 -0.061 0.000 1.081 244 K CA 0.345 56.595 56.287 -0.061 0.000 1.053 244 K CB 1.533 34.013 32.500 -0.032 0.000 0.908 244 K HN 0.739 nan 8.250 nan 0.000 0.556 245 A N 0.276 123.066 122.820 -0.051 0.000 2.594 245 A HA 0.618 4.941 4.320 0.005 0.000 0.296 245 A C -1.458 176.144 177.584 0.029 0.000 1.056 245 A CA -0.586 51.423 52.037 -0.048 0.000 0.693 245 A CB 1.450 20.351 19.000 -0.166 0.000 1.278 245 A HN -0.137 nan 8.150 nan 0.000 0.408 246 V N 1.311 121.237 119.914 0.020 0.000 2.709 246 V HA 0.602 4.725 4.120 0.005 0.000 0.308 246 V C -0.405 175.720 176.094 0.051 0.000 1.062 246 V CA -0.500 61.827 62.300 0.044 0.000 0.901 246 V CB 1.837 33.663 31.823 0.004 0.000 1.003 246 V HN 0.945 nan 8.190 nan 0.000 0.425 247 E N 3.959 124.208 120.200 0.081 0.000 2.256 247 E HA 0.629 4.982 4.350 0.005 0.000 0.267 247 E C -1.506 175.123 176.600 0.048 0.000 0.892 247 E CA -0.877 55.565 56.400 0.070 0.000 0.775 247 E CB 2.761 32.530 29.700 0.115 0.000 1.207 247 E HN 0.370 nan 8.360 nan 0.000 0.420 248 I N 2.334 122.926 120.570 0.038 0.000 2.418 248 I HA 0.310 4.483 4.170 0.005 0.000 0.287 248 I C 1.025 177.162 176.117 0.033 0.000 1.008 248 I CA 0.103 61.417 61.300 0.025 0.000 1.104 248 I CB 0.415 38.422 38.000 0.011 0.000 1.264 248 I HN 0.870 nan 8.210 nan 0.000 0.438 249 G N 6.828 115.642 108.800 0.023 0.000 2.611 249 G HA2 -0.422 3.541 3.960 0.005 0.000 0.301 249 G HA3 -0.422 3.541 3.960 0.005 0.000 0.301 249 G C 1.025 175.951 174.900 0.044 0.000 1.233 249 G CA 0.862 45.975 45.100 0.021 0.000 0.993 249 G HN 0.641 nan 8.290 nan 0.000 0.553 250 K N 2.141 122.573 120.400 0.052 0.000 2.362 250 K HA 0.137 4.460 4.320 0.005 0.000 0.202 250 K C 2.206 178.868 176.600 0.104 0.000 1.045 250 K CA 2.349 58.683 56.287 0.078 0.000 0.936 250 K CB -1.070 31.493 32.500 0.106 0.000 0.747 250 K HN 2.165 nan 8.250 nan 0.000 0.467 251 G N -0.298 108.560 108.800 0.097 0.000 2.684 251 G HA2 -0.433 3.530 3.960 0.005 0.000 0.332 251 G HA3 -0.433 3.530 3.960 0.005 0.000 0.332 251 G C 1.024 175.966 174.900 0.071 0.000 1.306 251 G CA 1.853 47.000 45.100 0.079 0.000 1.002 251 G HN 0.665 nan 8.290 nan 0.000 0.545 252 V N -1.422 118.525 119.914 0.055 0.000 3.078 252 V HA 0.104 4.227 4.120 0.005 0.000 0.265 252 V C 2.123 178.245 176.094 0.047 0.000 1.122 252 V CA 2.767 65.086 62.300 0.032 0.000 1.141 252 V CB -0.498 31.328 31.823 0.004 0.000 0.735 252 V HN 0.682 nan 8.190 nan 0.000 0.498 253 E N 0.990 121.234 120.200 0.072 0.000 2.358 253 E HA -0.048 4.305 4.350 0.005 0.000 0.195 253 E C 2.321 178.987 176.600 0.111 0.000 1.010 253 E CA 0.973 57.421 56.400 0.080 0.000 0.856 253 E CB -0.040 29.709 29.700 0.081 0.000 0.795 253 E HN 0.696 nan 8.360 nan 0.000 0.504 254 S N 1.340 117.124 115.700 0.140 0.000 2.370 254 S HA -0.156 4.317 4.470 0.005 0.000 0.226 254 S C 2.173 176.801 174.600 0.046 0.000 1.033 254 S CA 1.511 59.817 58.200 0.177 0.000 1.011 254 S CB -0.219 63.063 63.200 0.137 0.000 0.852 254 S HN 0.359 nan 8.310 nan 0.000 0.457 255 S N 1.298 117.008 115.700 0.017 0.000 2.547 255 S HA 0.104 4.577 4.470 0.005 0.000 0.235 255 S C 1.336 175.940 174.600 0.007 0.000 0.980 255 S CA 0.576 58.770 58.200 -0.009 0.000 0.941 255 S CB -0.478 62.714 63.200 -0.012 0.000 0.763 255 S HN 0.438 nan 8.310 nan 0.000 0.532 256 L N -0.275 120.968 121.223 0.033 0.000 2.616 256 L HA 0.359 4.702 4.340 0.005 0.000 0.229 256 L C -0.196 176.703 176.870 0.048 0.000 1.110 256 L CA -0.207 54.654 54.840 0.035 0.000 0.884 256 L CB -0.007 42.075 42.059 0.039 0.000 1.115 256 L HN 0.225 nan 8.230 nan 0.000 0.481 257 L N -0.245 121.021 121.223 0.072 0.000 2.400 257 L HA 0.390 4.733 4.340 0.005 0.000 0.264 257 L C 0.223 177.132 176.870 0.065 0.000 1.061 257 L CA -0.300 54.597 54.840 0.096 0.000 0.799 257 L CB 0.976 43.154 42.059 0.199 0.000 1.240 257 L HN -0.055 nan 8.230 nan 0.000 0.461 258 K N -0.365 120.080 120.400 0.073 0.000 2.139 258 K HA 0.469 4.792 4.320 0.005 0.000 0.243 258 K C 0.960 177.607 176.600 0.078 0.000 0.983 258 K CA -0.239 56.078 56.287 0.050 0.000 0.890 258 K CB 1.014 33.538 32.500 0.041 0.000 1.090 258 K HN 0.684 nan 8.250 nan 0.000 0.445 259 G N 0.613 109.443 108.800 0.050 0.000 2.459 259 G HA2 -0.303 3.660 3.960 0.005 0.000 0.217 259 G HA3 -0.303 3.660 3.960 0.005 0.000 0.217 259 G C 1.482 176.440 174.900 0.098 0.000 1.183 259 G CA 1.410 46.551 45.100 0.070 0.000 0.776 259 G HN 0.657 nan 8.290 nan 0.000 0.552 260 S N 0.486 116.227 115.700 0.067 0.000 2.440 260 S HA -0.108 4.364 4.470 0.005 0.000 0.240 260 S C 1.903 176.544 174.600 0.069 0.000 1.014 260 S CA 1.810 60.045 58.200 0.060 0.000 0.980 260 S CB -0.236 62.989 63.200 0.041 0.000 0.775 260 S HN 0.655 nan 8.310 nan 0.000 0.499 261 E N -0.245 120.007 120.200 0.086 0.000 2.045 261 E HA 0.079 4.432 4.350 0.005 0.000 0.190 261 E C 1.539 178.204 176.600 0.109 0.000 0.968 261 E CA 0.693 57.143 56.400 0.083 0.000 0.813 261 E CB -0.270 29.481 29.700 0.084 0.000 0.780 261 E HN 0.550 nan 8.360 nan 0.000 0.455 262 Y N 1.699 122.013 120.300 0.023 0.000 2.975 262 Y HA -0.062 4.491 4.550 0.005 0.000 0.205 262 Y C 0.032 175.954 175.900 0.036 0.000 0.883 262 Y CA 0.936 59.052 58.100 0.027 0.000 0.893 262 Y CB -0.360 38.112 38.460 0.020 0.000 1.068 262 Y HN -0.016 nan 8.280 nan 0.000 0.521 263 N N 2.357 121.438 118.700 0.635 0.000 2.585 263 N HA -0.234 4.509 4.740 0.005 0.000 0.304 263 N C -1.591 174.062 175.510 0.238 0.000 1.325 263 N CA 0.504 53.778 53.050 0.373 0.000 0.678 263 N CB -0.543 38.060 38.487 0.192 0.000 1.015 263 N HN 0.393 nan 8.380 nan 0.000 0.518 264 D N 1.550 122.110 120.400 0.266 0.000 2.357 264 D HA 0.506 5.149 4.640 0.005 0.000 0.242 264 D C 0.068 176.534 176.300 0.276 0.000 1.153 264 D CA 0.197 54.357 54.000 0.267 0.000 0.918 264 D CB 0.784 41.799 40.800 0.359 0.000 1.181 264 D HN 0.177 nan 8.370 nan 0.000 0.435 265 L N 0.241 121.586 121.223 0.203 0.000 2.277 265 L HA 0.616 4.959 4.340 0.005 0.000 0.254 265 L C -0.240 176.462 176.870 -0.281 0.000 1.044 265 L CA -0.670 54.169 54.840 -0.002 0.000 0.842 265 L CB 1.284 43.339 42.059 -0.006 0.000 1.422 265 L HN 0.359 nan 8.230 nan 0.000 0.422 266 M N -0.736 118.646 119.600 -0.363 0.000 2.826 266 M HA 0.464 4.947 4.480 0.005 0.000 0.284 266 M C -0.512 175.643 176.300 -0.241 0.000 1.191 266 M CA -0.465 54.537 55.300 -0.496 0.000 0.745 266 M CB 2.002 34.196 32.600 -0.677 0.000 1.750 266 M HN 0.673 nan 8.290 nan 0.000 0.434 267 D N -1.047 119.229 120.400 -0.206 0.000 2.573 267 D HA 0.150 4.793 4.640 0.005 0.000 0.118 267 D C -0.070 176.174 176.300 -0.095 0.000 1.480 267 D CA 0.519 54.450 54.000 -0.116 0.000 1.470 267 D CB 0.909 41.659 40.800 -0.083 0.000 2.083 267 D HN 0.629 nan 8.370 nan 0.000 0.220 268 Q N -0.586 119.166 119.800 -0.081 0.000 1.858 268 Q HA 0.285 4.628 4.340 0.005 0.000 0.190 268 Q C 0.127 176.105 176.000 -0.037 0.000 0.817 268 Q CA 0.004 55.775 55.803 -0.053 0.000 0.910 268 Q CB 1.966 30.683 28.738 -0.035 0.000 1.248 268 Q HN 0.057 nan 8.270 nan 0.000 0.397 269 K N -0.842 119.532 120.400 -0.043 0.000 2.941 269 K HA 0.366 4.689 4.320 0.005 0.000 0.249 269 K C -0.057 176.552 176.600 0.014 0.000 2.165 269 K CA 0.356 56.637 56.287 -0.009 0.000 1.282 269 K CB 1.242 33.742 32.500 0.000 0.000 2.449 269 K HN -0.008 nan 8.250 nan 0.000 0.426 270 G N 1.261 110.076 108.800 0.024 0.000 2.684 270 G HA2 0.504 4.467 3.960 0.005 0.000 0.289 270 G HA3 0.504 4.467 3.960 0.005 0.000 0.289 270 G C -0.895 174.099 174.900 0.156 0.000 1.416 270 G CA -0.731 44.445 45.100 0.127 0.000 1.235 270 G HN 0.027 nan 8.290 nan 0.000 0.576 271 F N 1.357 121.309 119.950 0.003 0.000 2.406 271 F HA -0.179 4.351 4.527 0.005 0.000 0.388 271 F C 1.990 177.787 175.800 -0.005 0.000 0.948 271 F CA 0.446 58.446 58.000 -0.000 0.000 1.182 271 F CB 0.169 39.169 39.000 -0.000 0.000 0.890 271 F HN 0.343 nan 8.300 nan 0.000 0.570 272 L N 1.421 122.731 121.223 0.144 0.000 1.995 272 L HA -0.038 4.305 4.340 0.005 0.000 0.206 272 L C 1.334 178.252 176.870 0.079 0.000 1.098 272 L CA 0.932 55.821 54.840 0.081 0.000 0.762 272 L CB -1.093 40.989 42.059 0.040 0.000 0.900 272 L HN 0.673 nan 8.230 nan 0.000 0.441 273 S N 0.996 116.735 115.700 0.064 0.000 2.466 273 S HA -0.023 4.450 4.470 0.005 0.000 0.286 273 S C 0.192 174.798 174.600 0.011 0.000 1.221 273 S CA -0.396 57.816 58.200 0.020 0.000 1.091 273 S CB -0.080 63.109 63.200 -0.018 0.000 0.956 273 S HN 0.279 nan 8.310 nan 0.000 0.501 274 N N 2.831 121.530 118.700 -0.002 0.000 3.254 274 N HA 0.157 4.900 4.740 0.005 0.000 0.308 274 N C 1.070 176.540 175.510 -0.066 0.000 1.281 274 N CA -0.346 52.690 53.050 -0.024 0.000 1.212 274 N CB -0.098 38.389 38.487 -0.001 0.000 1.478 274 N HN 0.631 nan 8.380 nan 0.000 0.548 275 R N -0.853 119.566 120.500 -0.136 0.000 2.200 275 R HA 0.117 4.460 4.340 0.005 0.000 0.208 275 R C 1.320 177.561 176.300 -0.098 0.000 1.033 275 R CA 0.555 56.530 56.100 -0.208 0.000 1.000 275 R CB 0.264 30.223 30.300 -0.567 0.000 0.906 275 R HN 0.239 nan 8.270 nan 0.000 0.462 276 S N -0.339 115.302 115.700 -0.098 0.000 2.453 276 S HA 0.016 4.489 4.470 0.005 0.000 0.231 276 S C 1.282 175.850 174.600 -0.054 0.000 1.005 276 S CA 0.945 59.106 58.200 -0.065 0.000 0.949 276 S CB 0.343 63.413 63.200 -0.216 0.000 0.774 276 S HN 0.645 nan 8.310 nan 0.000 0.510 277 G N 0.549 109.316 108.800 -0.056 0.000 2.160 277 G HA2 -0.054 3.909 3.960 0.005 0.000 0.244 277 G HA3 -0.054 3.909 3.960 0.005 0.000 0.244 277 G C 0.874 175.744 174.900 -0.051 0.000 1.022 277 G CA 0.313 45.392 45.100 -0.035 0.000 0.741 277 G HN 1.354 nan 8.290 nan 0.000 0.508 278 G N -3.063 105.688 108.800 -0.082 0.000 2.159 278 G HA2 0.028 3.991 3.960 0.005 0.000 0.256 278 G HA3 0.028 3.991 3.960 0.005 0.000 0.256 278 G C 0.262 175.106 174.900 -0.093 0.000 0.977 278 G CA 0.627 45.678 45.100 -0.081 0.000 0.652 278 G HN 1.779 nan 8.290 nan 0.000 0.531 279 V N 0.519 120.369 119.914 -0.106 0.000 2.482 279 V HA 0.759 4.882 4.120 0.005 0.000 0.295 279 V C -0.392 175.629 176.094 -0.121 0.000 1.026 279 V CA -0.783 61.462 62.300 -0.092 0.000 0.856 279 V CB 1.756 33.546 31.823 -0.055 0.000 1.001 279 V HN 0.465 nan 8.190 nan 0.000 0.424 280 L N 4.048 125.193 121.223 -0.130 0.000 2.381 280 L HA 0.868 5.211 4.340 0.005 0.000 0.274 280 L C 0.726 177.560 176.870 -0.060 0.000 0.988 280 L CA 1.012 55.777 54.840 -0.126 0.000 0.824 280 L CB 1.811 43.732 42.059 -0.230 0.000 1.263 280 L HN 0.912 nan 8.230 nan 0.000 0.410 281 G N 3.106 111.879 108.800 -0.046 0.000 2.198 281 G HA2 -0.012 3.951 3.960 0.005 0.000 0.260 281 G HA3 -0.012 3.951 3.960 0.005 0.000 0.260 281 G C 1.004 175.877 174.900 -0.044 0.000 1.025 281 G CA 0.677 45.755 45.100 -0.036 0.000 0.769 281 G HN 2.066 nan 8.290 nan 0.000 0.507 282 G N -2.064 106.707 108.800 -0.049 0.000 2.179 282 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 282 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 282 G C 0.312 175.187 174.900 -0.042 0.000 0.977 282 G CA 1.206 46.276 45.100 -0.050 0.000 0.641 282 G HN 1.155 nan 8.290 nan 0.000 0.533 283 M N 0.808 120.386 119.600 -0.037 0.000 2.716 283 M HA 0.530 5.013 4.480 0.005 0.000 0.307 283 M C 0.707 176.989 176.300 -0.030 0.000 1.223 283 M CA -0.450 54.834 55.300 -0.026 0.000 0.871 283 M CB 2.203 34.797 32.600 -0.012 0.000 1.739 283 M HN 0.425 nan 8.290 nan 0.000 0.475 284 S N 0.813 116.503 115.700 -0.018 0.000 2.531 284 S HA 0.128 4.601 4.470 0.005 0.000 0.279 284 S C 0.295 174.893 174.600 -0.004 0.000 1.305 284 S CA -0.529 57.660 58.200 -0.019 0.000 1.058 284 S CB 0.073 63.269 63.200 -0.006 0.000 0.899 284 S HN 0.785 nan 8.310 nan 0.000 0.493 285 N N 2.251 120.936 118.700 -0.024 0.000 2.280 285 N HA 0.240 4.983 4.740 0.005 0.000 0.192 285 N C 1.209 176.784 175.510 0.108 0.000 1.109 285 N CA 0.350 53.423 53.050 0.038 0.000 0.855 285 N CB -0.060 38.349 38.487 -0.129 0.000 0.974 285 N HN 1.116 nan 8.380 nan 0.000 0.482 286 G N -0.719 108.114 108.800 0.055 0.000 2.279 286 G HA2 -0.252 3.711 3.960 0.005 0.000 0.223 286 G HA3 -0.252 3.711 3.960 0.005 0.000 0.223 286 G C -0.047 174.882 174.900 0.048 0.000 1.015 286 G CA -0.059 45.078 45.100 0.061 0.000 0.621 286 G HN 0.338 nan 8.290 nan 0.000 0.506 287 E N 1.495 121.724 120.200 0.048 0.000 2.397 287 E HA 0.371 4.724 4.350 0.005 0.000 0.254 287 E C 0.703 177.302 176.600 -0.002 0.000 1.231 287 E CA -0.301 56.118 56.400 0.032 0.000 0.954 287 E CB 0.220 29.938 29.700 0.031 0.000 1.024 287 E HN 0.626 nan 8.360 nan 0.000 0.481 288 E N 0.571 120.768 120.200 -0.006 0.000 2.414 288 E HA 0.049 4.402 4.350 0.005 0.000 0.263 288 E C -0.145 176.437 176.600 -0.030 0.000 1.000 288 E CA 0.182 56.568 56.400 -0.024 0.000 0.914 288 E CB 0.405 30.089 29.700 -0.026 0.000 0.948 288 E HN 0.263 nan 8.360 nan 0.000 0.444 289 I N 4.289 124.837 120.570 -0.038 0.000 2.352 289 I HA 0.107 4.280 4.170 0.005 0.000 0.290 289 I C -0.220 175.878 176.117 -0.031 0.000 1.036 289 I CA -0.276 61.004 61.300 -0.034 0.000 1.336 289 I CB 0.452 38.433 38.000 -0.033 0.000 1.407 289 I HN 0.256 nan 8.210 nan 0.000 0.497 290 I N 7.941 128.498 120.570 -0.021 0.000 2.389 290 I HA 0.421 4.594 4.170 0.005 0.000 0.288 290 I C -0.236 175.878 176.117 -0.004 0.000 0.999 290 I CA -0.590 60.703 61.300 -0.013 0.000 1.129 290 I CB 1.574 39.570 38.000 -0.007 0.000 1.288 290 I HN 0.136 nan 8.210 nan 0.000 0.444 291 V N 7.136 127.049 119.914 -0.001 0.000 2.656 291 V HA 0.542 4.665 4.120 0.005 0.000 0.307 291 V C -0.045 176.056 176.094 0.011 0.000 1.051 291 V CA -0.862 61.444 62.300 0.010 0.000 0.893 291 V CB 2.735 34.565 31.823 0.011 0.000 0.999 291 V HN 0.619 nan 8.190 nan 0.000 0.426 292 R N 2.354 122.868 120.500 0.023 0.000 2.494 292 R HA 0.799 5.142 4.340 0.005 0.000 0.305 292 R C -1.525 174.790 176.300 0.026 0.000 0.959 292 R CA -0.614 55.490 56.100 0.006 0.000 0.864 292 R CB 2.334 32.650 30.300 0.026 0.000 1.159 292 R HN 0.539 nan 8.270 nan 0.000 0.446 293 V N 3.536 123.441 119.914 -0.016 0.000 2.444 293 V HA 0.247 4.370 4.120 0.005 0.000 0.294 293 V C -0.816 175.224 176.094 -0.089 0.000 1.022 293 V CA -0.963 61.323 62.300 -0.023 0.000 0.850 293 V CB 1.516 33.334 31.823 -0.009 0.000 0.992 293 V HN 0.733 nan 8.190 nan 0.000 0.426 294 H N 4.552 123.570 119.070 -0.086 0.000 2.552 294 H HA 0.562 5.121 4.556 0.005 0.000 0.311 294 H C -0.829 174.424 175.328 -0.125 0.000 1.071 294 H CA -0.198 55.842 56.048 -0.014 0.000 1.307 294 H CB 0.615 30.373 29.762 -0.006 0.000 1.416 294 H HN 0.487 nan 8.280 nan 0.000 0.464 295 F N 2.603 122.605 119.950 0.086 0.000 2.420 295 F HA 0.265 4.795 4.527 0.005 0.000 0.342 295 F C 0.736 176.574 175.800 0.063 0.000 1.113 295 F CA -1.108 56.930 58.000 0.064 0.000 1.059 295 F CB 1.069 40.094 39.000 0.040 0.000 1.128 295 F HN 0.447 nan 8.300 nan 0.000 0.475 296 K N 3.819 124.338 120.400 0.199 0.000 2.138 296 K HA 0.452 4.775 4.320 0.005 0.000 0.251 296 K C -2.756 173.926 176.600 0.137 0.000 1.015 296 K CA -1.581 54.784 56.287 0.129 0.000 0.917 296 K CB 0.108 32.652 32.500 0.072 0.000 1.021 296 K HN 0.236 nan 8.250 nan 0.000 0.485 297 P HA -0.014 nan 4.420 nan 0.000 0.272 297 P C -0.603 176.734 177.300 0.062 0.000 1.223 297 P CA -0.213 62.934 63.100 0.078 0.000 0.784 297 P CB 0.383 32.121 31.700 0.064 0.000 0.923 298 T N 4.556 119.145 114.554 0.058 0.000 2.891 298 T HA 0.003 4.356 4.350 0.005 0.000 0.296 298 T C -1.390 173.312 174.700 0.004 0.000 1.025 298 T CA -0.146 61.977 62.100 0.037 0.000 1.149 298 T CB -0.615 68.288 68.868 0.058 0.000 1.007 298 T HN 0.392 nan 8.240 nan 0.000 0.528 299 P HA -0.006 nan 4.420 nan 0.000 0.215 299 P C 0.345 177.657 177.300 0.019 0.000 1.157 299 P CA 0.626 63.637 63.100 -0.147 0.000 0.863 299 P CB 0.188 31.526 31.700 -0.603 0.000 0.787 300 S N 1.110 116.837 115.700 0.046 0.000 2.443 300 S HA 0.271 4.744 4.470 0.005 0.000 0.284 300 S C 0.514 175.055 174.600 -0.098 0.000 1.206 300 S CA -0.054 58.116 58.200 -0.051 0.000 1.074 300 S CB -1.038 61.914 63.200 -0.413 0.000 0.963 300 S HN 0.069 nan 8.310 nan 0.000 0.501 301 I N -0.160 120.450 120.570 0.067 0.000 2.647 301 I HA 0.488 4.661 4.170 0.005 0.000 0.295 301 I C -0.401 175.938 176.117 0.369 0.000 1.078 301 I CA -1.079 60.371 61.300 0.250 0.000 1.048 301 I CB 1.643 39.759 38.000 0.193 0.000 1.239 301 I HN 0.522 nan 8.210 nan 0.000 0.421 302 F N 4.932 125.034 119.950 0.255 0.000 2.651 302 F HA 0.314 4.843 4.527 0.004 0.000 0.369 302 F C -0.154 175.656 175.800 0.018 0.000 1.187 302 F CA -0.085 57.977 58.000 0.103 0.000 1.335 302 F CB -0.007 38.949 39.000 -0.074 0.000 1.707 302 F HN 0.648 nan 8.300 nan 0.000 0.637 303 Q N 2.931 122.906 119.800 0.292 0.000 2.456 303 Q HA 0.352 4.695 4.340 0.005 0.000 0.283 303 Q C -2.566 173.511 176.000 0.128 0.000 1.084 303 Q CA -2.254 53.627 55.803 0.131 0.000 0.801 303 Q CB 2.543 31.346 28.738 0.109 0.000 1.434 303 Q HN 0.148 nan 8.270 nan 0.000 0.419 304 P HA 0.044 nan 4.420 nan 0.000 0.281 304 P C -1.333 176.000 177.300 0.054 0.000 1.286 304 P CA 0.043 63.182 63.100 0.065 0.000 0.772 304 P CB 0.656 32.380 31.700 0.039 0.000 0.862 305 Q N 2.728 122.561 119.800 0.055 0.000 2.342 305 Q HA 0.447 4.790 4.340 0.005 0.000 0.267 305 Q C -0.029 175.989 176.000 0.030 0.000 1.038 305 Q CA -0.913 54.917 55.803 0.044 0.000 0.832 305 Q CB 2.556 31.326 28.738 0.055 0.000 1.323 305 Q HN 0.362 nan 8.270 nan 0.000 0.448 306 R N 0.811 121.323 120.500 0.021 0.000 2.438 306 R HA 0.496 4.839 4.340 0.005 0.000 0.287 306 R C -0.146 176.161 176.300 0.012 0.000 1.077 306 R CA 0.192 56.300 56.100 0.013 0.000 1.034 306 R CB 1.181 31.486 30.300 0.008 0.000 0.993 306 R HN 0.582 nan 8.270 nan 0.000 0.459 307 T N 1.734 116.294 114.554 0.010 0.000 2.686 307 T HA 0.393 4.745 4.350 0.005 0.000 0.308 307 T C -1.163 173.545 174.700 0.013 0.000 1.667 307 T CA -0.797 61.315 62.100 0.020 0.000 0.987 307 T CB 0.788 69.675 68.868 0.032 0.000 1.652 307 T HN 0.569 nan 8.240 nan 0.000 0.496 308 I N 0.265 120.866 120.570 0.051 0.000 3.205 308 I HA 0.833 5.006 4.170 0.005 0.000 0.310 308 I C -0.533 175.485 176.117 -0.166 0.000 1.089 308 I CA -0.953 60.359 61.300 0.020 0.000 1.023 308 I CB 1.599 39.679 38.000 0.133 0.000 1.269 308 I HN 0.731 nan 8.210 nan 0.000 0.512 309 D N 1.401 121.650 120.400 -0.252 0.000 2.525 309 D HA 0.313 4.956 4.640 0.005 0.000 0.249 309 D C 0.940 176.864 176.300 -0.626 0.000 1.072 309 D CA -0.693 52.989 54.000 -0.531 0.000 1.067 309 D CB 1.912 42.533 40.800 -0.298 0.000 1.282 309 D HN 0.664 nan 8.370 nan 0.000 0.587 310 I N -0.130 119.992 120.570 -0.746 0.000 2.597 310 I HA -0.274 3.899 4.170 0.005 0.000 0.262 310 I C 1.270 177.258 176.117 -0.215 0.000 1.194 310 I CA 0.972 61.913 61.300 -0.599 0.000 1.437 310 I CB -0.501 37.218 38.000 -0.468 0.000 1.096 310 I HN 0.266 nan 8.210 nan 0.000 0.451 311 N N -0.019 118.606 118.700 -0.126 0.000 2.282 311 N HA 0.099 4.842 4.740 0.005 0.000 0.185 311 N C 1.496 177.033 175.510 0.044 0.000 1.099 311 N CA 1.046 54.090 53.050 -0.009 0.000 0.878 311 N CB 1.408 39.884 38.487 -0.019 0.000 0.993 311 N HN 0.463 nan 8.380 nan 0.000 0.481 312 G N 0.973 109.803 108.800 0.049 0.000 2.313 312 G HA2 -0.237 3.726 3.960 0.005 0.000 0.215 312 G HA3 -0.237 3.726 3.960 0.005 0.000 0.215 312 G C -0.005 174.927 174.900 0.053 0.000 1.023 312 G CA -0.433 44.726 45.100 0.100 0.000 0.626 312 G HN 0.374 nan 8.290 nan 0.000 0.503 313 N N 1.900 120.609 118.700 0.016 0.000 2.345 313 N HA 0.316 5.059 4.740 0.005 0.000 0.243 313 N C -0.091 175.417 175.510 -0.003 0.000 1.246 313 N CA 0.419 53.472 53.050 0.005 0.000 0.863 313 N CB 0.395 38.876 38.487 -0.009 0.000 1.096 313 N HN 0.520 nan 8.380 nan 0.000 0.446 314 E N 1.004 121.205 120.200 0.002 0.000 2.338 314 E HA 0.226 4.579 4.350 0.005 0.000 0.272 314 E C -0.374 176.219 176.600 -0.012 0.000 1.029 314 E CA -0.334 56.065 56.400 -0.001 0.000 0.872 314 E CB 0.500 30.203 29.700 0.005 0.000 1.015 314 E HN 0.563 nan 8.360 nan 0.000 0.417 315 C N 0.481 119.770 119.300 -0.019 0.000 3.291 315 C HA 0.553 5.016 4.460 0.005 0.000 0.316 315 C C -0.489 174.493 174.990 -0.014 0.000 1.391 315 C CA -1.104 57.900 59.018 -0.023 0.000 1.394 315 C CB 1.211 28.925 27.740 -0.045 0.000 1.744 315 C HN 0.887 nan 8.230 nan 0.000 0.461 316 E N 0.160 120.356 120.200 -0.008 0.000 2.156 316 E HA 0.463 4.816 4.350 0.005 0.000 0.279 316 E C -0.903 175.701 176.600 0.008 0.000 0.965 316 E CA -0.303 56.100 56.400 0.006 0.000 0.789 316 E CB 1.224 30.932 29.700 0.014 0.000 1.098 316 E HN 0.875 nan 8.360 nan 0.000 0.397 317 C N 7.376 126.686 119.300 0.017 0.000 2.246 317 C HA 0.445 4.908 4.460 0.005 0.000 0.329 317 C C -0.770 174.256 174.990 0.059 0.000 1.221 317 C CA -0.721 58.310 59.018 0.022 0.000 1.697 317 C CB -0.579 27.167 27.740 0.010 0.000 2.312 317 C HN 0.660 nan 8.230 nan 0.000 0.509 318 L N 8.458 129.725 121.223 0.073 0.000 2.353 318 L HA 0.489 4.832 4.340 0.005 0.000 0.270 318 L C -0.907 176.030 176.870 0.110 0.000 1.003 318 L CA -0.195 54.723 54.840 0.131 0.000 0.862 318 L CB 1.211 43.352 42.059 0.137 0.000 1.221 318 L HN 0.725 nan 8.230 nan 0.000 0.430 319 L N 5.333 126.641 121.223 0.142 0.000 2.302 319 L HA 0.260 4.603 4.340 0.005 0.000 0.285 319 L C 0.355 177.154 176.870 -0.118 0.000 1.090 319 L CA -0.603 54.307 54.840 0.116 0.000 0.866 319 L CB 0.492 42.659 42.059 0.181 0.000 1.244 319 L HN 0.524 nan 8.230 nan 0.000 0.435 320 K N 1.966 122.094 120.400 -0.453 0.000 2.156 320 K HA 0.633 4.956 4.320 0.005 0.000 0.242 320 K C 0.711 176.850 176.600 -0.769 0.000 1.033 320 K CA 0.350 55.887 56.287 -1.250 0.000 0.878 320 K CB 0.282 32.314 32.500 -0.780 0.000 1.057 320 K HN 0.639 nan 8.250 nan 0.000 0.505 321 G N -0.252 108.049 108.800 -0.831 0.000 2.756 321 G HA2 -0.173 3.790 3.960 0.005 0.000 0.678 321 G HA3 -0.173 3.790 3.960 0.005 0.000 0.678 321 G C -1.369 173.332 174.900 -0.332 0.000 1.349 321 G CA -0.856 44.056 45.100 -0.312 0.000 0.847 321 G HN 0.380 nan 8.290 nan 0.000 0.548 322 R N 0.942 121.347 120.500 -0.159 0.000 2.297 322 R HA 0.703 5.046 4.340 0.005 0.000 0.308 322 R C 0.370 176.523 176.300 -0.245 0.000 1.029 322 R CA -0.444 55.598 56.100 -0.097 0.000 0.929 322 R CB 0.797 31.115 30.300 0.030 0.000 1.046 322 R HN 0.635 nan 8.270 nan 0.000 0.461 323 H N -0.311 118.844 119.070 0.142 0.000 2.812 323 H HA 0.215 4.774 4.556 0.005 0.000 0.355 323 H C -0.724 174.658 175.328 0.091 0.000 1.207 323 H CA -0.925 55.190 56.048 0.111 0.000 1.217 323 H CB 1.480 31.323 29.762 0.135 0.000 1.874 323 H HN 0.496 nan 8.280 nan 0.000 0.581 324 D N 2.600 123.131 120.400 0.219 0.000 2.358 324 D HA 0.018 4.661 4.640 0.005 0.000 0.258 324 D C -1.463 174.904 176.300 0.112 0.000 1.223 324 D CA -1.394 52.678 54.000 0.120 0.000 0.886 324 D CB 1.234 42.085 40.800 0.084 0.000 1.120 324 D HN 0.247 nan 8.370 nan 0.000 0.482 325 P HA -0.029 nan 4.420 nan 0.000 0.221 325 P C 0.544 177.869 177.300 0.042 0.000 1.150 325 P CA 0.240 63.383 63.100 0.071 0.000 0.800 325 P CB 0.452 32.183 31.700 0.051 0.000 0.787 326 C N 1.203 120.511 119.300 0.013 0.000 3.171 326 C HA 0.326 4.789 4.460 0.005 0.000 0.336 326 C C 1.907 176.858 174.990 -0.064 0.000 1.035 326 C CA -0.851 58.157 59.018 -0.016 0.000 1.361 326 C CB -1.427 26.294 27.740 -0.031 0.000 1.804 326 C HN 0.237 nan 8.230 nan 0.000 0.535 327 I N 2.876 123.412 120.570 -0.055 0.000 2.567 327 I HA 0.025 4.198 4.170 0.005 0.000 0.257 327 I C 2.168 178.050 176.117 -0.392 0.000 1.184 327 I CA 1.890 63.122 61.300 -0.113 0.000 1.451 327 I CB -0.512 37.489 38.000 0.001 0.000 1.089 327 I HN 0.581 nan 8.210 nan 0.000 0.441 328 A N 2.439 124.942 122.820 -0.528 0.000 1.948 328 A HA -0.178 4.145 4.320 0.005 0.000 0.220 328 A C 2.319 179.552 177.584 -0.584 0.000 1.177 328 A CA 2.110 53.535 52.037 -1.019 0.000 0.636 328 A CB -0.891 17.866 19.000 -0.405 0.000 0.815 328 A HN 0.570 nan 8.150 nan 0.000 0.449 329 I N -1.119 119.291 120.570 -0.268 0.000 2.076 329 I HA -0.309 3.864 4.170 0.005 0.000 0.237 329 I C 2.824 178.973 176.117 0.053 0.000 1.059 329 I CA 1.905 63.153 61.300 -0.087 0.000 1.317 329 I CB -0.454 37.455 38.000 -0.153 0.000 1.037 329 I HN 0.295 nan 8.210 nan 0.000 0.398 330 R N 0.678 121.175 120.500 -0.006 0.000 2.092 330 R HA -0.087 4.256 4.340 0.005 0.000 0.231 330 R C 2.408 178.715 176.300 0.013 0.000 1.119 330 R CA 1.303 57.452 56.100 0.082 0.000 0.970 330 R CB -0.721 29.604 30.300 0.041 0.000 0.864 330 R HN 0.484 nan 8.270 nan 0.000 0.440 331 G N 0.787 109.492 108.800 -0.158 0.000 2.462 331 G HA2 -0.306 3.656 3.960 0.005 0.000 0.220 331 G HA3 -0.306 3.656 3.960 0.005 0.000 0.220 331 G C 1.492 176.405 174.900 0.022 0.000 1.121 331 G CA 1.059 46.091 45.100 -0.113 0.000 0.758 331 G HN 0.461 nan 8.290 nan 0.000 0.559 332 S N 0.215 115.879 115.700 -0.059 0.000 2.399 332 S HA -0.098 4.375 4.470 0.005 0.000 0.231 332 S C 2.237 176.847 174.600 0.016 0.000 1.022 332 S CA 1.415 59.640 58.200 0.041 0.000 0.983 332 S CB -0.383 62.848 63.200 0.052 0.000 0.803 332 S HN 0.123 nan 8.310 nan 0.000 0.480 333 V N 1.694 121.594 119.914 -0.023 0.000 2.453 333 V HA -0.077 4.046 4.120 0.005 0.000 0.247 333 V C 2.659 178.744 176.094 -0.014 0.000 1.048 333 V CA 1.393 63.645 62.300 -0.080 0.000 1.049 333 V CB -0.763 30.997 31.823 -0.105 0.000 0.672 333 V HN 0.469 nan 8.190 nan 0.000 0.457 334 V N -0.993 118.945 119.914 0.040 0.000 2.358 334 V HA -0.265 3.858 4.120 0.005 0.000 0.246 334 V C 2.535 178.675 176.094 0.076 0.000 1.047 334 V CA 2.083 64.422 62.300 0.066 0.000 1.035 334 V CB -0.930 30.959 31.823 0.109 0.000 0.658 334 V HN 0.616 nan 8.190 nan 0.000 0.452 335 C N -0.133 119.235 119.300 0.112 0.000 2.425 335 C HA -0.168 4.295 4.460 0.005 0.000 0.277 335 C C 2.767 177.786 174.990 0.049 0.000 1.280 335 C CA 1.372 60.450 59.018 0.100 0.000 1.744 335 C CB -0.898 26.930 27.740 0.147 0.000 1.989 335 C HN 0.689 nan 8.230 nan 0.000 0.491 336 E N 0.873 121.089 120.200 0.026 0.000 2.077 336 E HA -0.169 4.184 4.350 0.005 0.000 0.193 336 E C 2.145 178.736 176.600 -0.014 0.000 0.989 336 E CA 1.452 57.848 56.400 -0.007 0.000 0.800 336 E CB -0.002 29.674 29.700 -0.040 0.000 0.746 336 E HN 0.584 nan 8.360 nan 0.000 0.452 337 S N 0.767 116.461 115.700 -0.010 0.000 2.368 337 S HA -0.106 4.367 4.470 0.005 0.000 0.224 337 S C 1.982 176.590 174.600 0.013 0.000 1.029 337 S CA 0.824 59.018 58.200 -0.010 0.000 0.988 337 S CB -0.208 62.987 63.200 -0.009 0.000 0.838 337 S HN 0.272 nan 8.310 nan 0.000 0.462 338 L N 0.739 121.979 121.223 0.029 0.000 2.083 338 L HA -0.103 4.240 4.340 0.005 0.000 0.209 338 L C 2.382 179.267 176.870 0.025 0.000 1.083 338 L CA 0.733 55.595 54.840 0.037 0.000 0.752 338 L CB -0.491 41.595 42.059 0.045 0.000 0.899 338 L HN 0.282 nan 8.230 nan 0.000 0.433 339 L N 0.089 121.321 121.223 0.016 0.000 2.093 339 L HA -0.105 4.238 4.340 0.005 0.000 0.208 339 L C 2.634 179.505 176.870 0.002 0.000 1.085 339 L CA 1.881 56.725 54.840 0.006 0.000 0.755 339 L CB -0.656 41.401 42.059 -0.004 0.000 0.904 339 L HN 0.129 nan 8.230 nan 0.000 0.435 340 A N -0.323 122.496 122.820 -0.002 0.000 1.865 340 A HA -0.199 4.124 4.320 0.005 0.000 0.217 340 A C 2.261 179.854 177.584 0.016 0.000 1.191 340 A CA 2.127 54.162 52.037 -0.003 0.000 0.623 340 A CB -0.996 17.995 19.000 -0.015 0.000 0.826 340 A HN 0.482 nan 8.150 nan 0.000 0.444 341 L N -0.544 120.696 121.223 0.029 0.000 2.012 341 L HA -0.199 4.144 4.340 0.005 0.000 0.210 341 L C 2.564 179.459 176.870 0.041 0.000 1.073 341 L CA 1.365 56.234 54.840 0.048 0.000 0.748 341 L CB -0.618 41.478 42.059 0.060 0.000 0.891 341 L HN 0.268 nan 8.230 nan 0.000 0.431 342 V N -0.627 119.305 119.914 0.030 0.000 2.307 342 V HA -0.271 3.852 4.120 0.005 0.000 0.245 342 V C 2.359 178.461 176.094 0.014 0.000 1.045 342 V CA 1.346 63.659 62.300 0.021 0.000 1.024 342 V CB -0.394 31.438 31.823 0.014 0.000 0.651 342 V HN 0.249 nan 8.190 nan 0.000 0.449 343 L N 0.529 121.758 121.223 0.009 0.000 2.046 343 L HA -0.075 4.268 4.340 0.005 0.000 0.208 343 L C 2.539 179.417 176.870 0.013 0.000 1.077 343 L CA 2.241 57.083 54.840 0.004 0.000 0.747 343 L CB -1.246 40.810 42.059 -0.004 0.000 0.896 343 L HN 0.286 nan 8.230 nan 0.000 0.432 344 A N -1.083 121.751 122.820 0.023 0.000 1.902 344 A HA -0.259 4.064 4.320 0.005 0.000 0.217 344 A C 2.131 179.746 177.584 0.051 0.000 1.181 344 A CA 1.813 53.871 52.037 0.036 0.000 0.623 344 A CB -0.756 18.271 19.000 0.046 0.000 0.818 344 A HN 0.468 nan 8.150 nan 0.000 0.443 345 D N -0.629 119.800 120.400 0.050 0.000 2.104 345 D HA -0.164 4.479 4.640 0.005 0.000 0.194 345 D C 1.972 178.283 176.300 0.017 0.000 0.994 345 D CA 1.495 55.529 54.000 0.056 0.000 0.830 345 D CB -0.191 40.632 40.800 0.039 0.000 0.959 345 D HN 0.254 nan 8.370 nan 0.000 0.452 346 M N -0.009 119.589 119.600 -0.003 0.000 2.159 346 M HA -0.098 4.385 4.480 0.005 0.000 0.263 346 M C 2.387 178.686 176.300 -0.002 0.000 1.063 346 M CA 0.541 55.828 55.300 -0.023 0.000 1.110 346 M CB -0.880 31.710 32.600 -0.017 0.000 1.374 346 M HN -0.008 nan 8.290 nan 0.000 0.411 347 V N 0.745 120.669 119.914 0.018 0.000 2.343 347 V HA -0.260 3.863 4.120 0.005 0.000 0.247 347 V C 2.501 178.625 176.094 0.049 0.000 1.051 347 V CA 1.436 63.751 62.300 0.024 0.000 1.036 347 V CB -0.547 31.288 31.823 0.020 0.000 0.654 347 V HN 0.393 nan 8.190 nan 0.000 0.451 348 L N -0.986 120.290 121.223 0.088 0.000 2.005 348 L HA -0.161 4.182 4.340 0.005 0.000 0.207 348 L C 2.381 179.391 176.870 0.234 0.000 1.072 348 L CA 1.491 56.444 54.840 0.189 0.000 0.744 348 L CB -0.591 41.642 42.059 0.290 0.000 0.895 348 L HN 0.270 nan 8.230 nan 0.000 0.433 349 L N 0.003 121.240 121.223 0.024 0.000 2.127 349 L HA -0.235 4.108 4.340 0.005 0.000 0.211 349 L C 2.249 179.109 176.870 -0.017 0.000 1.089 349 L CA 1.262 55.958 54.840 -0.241 0.000 0.757 349 L CB -0.676 41.122 42.059 -0.434 0.000 0.899 349 L HN 0.368 nan 8.230 nan 0.000 0.434 350 N N 0.409 119.129 118.700 0.033 0.000 2.381 350 N HA -0.142 4.601 4.740 0.005 0.000 0.182 350 N C 1.731 177.352 175.510 0.186 0.000 1.025 350 N CA 0.780 53.884 53.050 0.090 0.000 0.888 350 N CB -0.147 38.384 38.487 0.074 0.000 0.965 350 N HN 0.265 nan 8.380 nan 0.000 0.438 351 L N -0.332 120.986 121.223 0.158 0.000 2.349 351 L HA -0.124 4.219 4.340 0.005 0.000 0.220 351 L C 1.688 178.757 176.870 0.331 0.000 1.130 351 L CA 1.488 56.425 54.840 0.162 0.000 0.791 351 L CB -0.753 41.371 42.059 0.109 0.000 0.918 351 L HN 0.409 nan 8.230 nan 0.000 0.444 352 T N -6.181 108.542 114.554 0.282 0.000 3.086 352 T HA 0.089 4.442 4.350 0.005 0.000 0.250 352 T C 1.758 176.557 174.700 0.165 0.000 1.074 352 T CA 0.373 62.616 62.100 0.238 0.000 0.988 352 T CB 0.305 69.294 68.868 0.202 0.000 0.988 352 T HN 0.099 nan 8.240 nan 0.000 0.530 353 S N 1.581 117.387 115.700 0.176 0.000 2.356 353 S HA 0.052 4.525 4.470 0.005 0.000 0.223 353 S C 0.807 175.302 174.600 -0.175 0.000 1.032 353 S CA 0.861 59.069 58.200 0.014 0.000 1.005 353 S CB -0.103 63.132 63.200 0.057 0.000 0.867 353 S HN 0.587 nan 8.310 nan 0.000 0.449 354 K N 0.387 120.471 120.400 -0.527 0.000 2.221 354 K HA 0.357 4.680 4.320 0.005 0.000 0.258 354 K C 0.451 176.865 176.600 -0.310 0.000 0.944 354 K CA -0.454 55.505 56.287 -0.547 0.000 0.823 354 K CB 1.576 33.533 32.500 -0.905 0.000 1.113 354 K HN -0.076 nan 8.250 nan 0.000 0.431 355 I N 3.367 123.852 120.570 -0.142 0.000 2.423 355 I HA -0.270 3.903 4.170 0.005 0.000 0.254 355 I C 2.067 178.187 176.117 0.006 0.000 1.151 355 I CA 1.701 62.981 61.300 -0.033 0.000 1.421 355 I CB -0.278 37.711 38.000 -0.018 0.000 1.079 355 I HN 0.775 nan 8.210 nan 0.000 0.431 356 E N -0.733 119.441 120.200 -0.044 0.000 2.153 356 E HA -0.281 4.072 4.350 0.005 0.000 0.194 356 E C 2.174 178.886 176.600 0.185 0.000 0.988 356 E CA 1.513 57.939 56.400 0.044 0.000 0.811 356 E CB -0.952 28.760 29.700 0.020 0.000 0.746 356 E HN 0.666 nan 8.360 nan 0.000 0.466 357 Y N 0.547 120.875 120.300 0.046 0.000 2.145 357 Y HA -0.194 4.359 4.550 0.005 0.000 0.286 357 Y C 2.329 178.266 175.900 0.061 0.000 1.145 357 Y CA 0.194 58.321 58.100 0.044 0.000 1.148 357 Y CB -0.060 38.429 38.460 0.048 0.000 0.981 357 Y HN 0.055 nan 8.280 nan 0.000 0.507 358 L N 0.551 121.940 121.223 0.276 0.000 2.017 358 L HA -0.232 4.111 4.340 0.005 0.000 0.208 358 L C 2.193 179.233 176.870 0.283 0.000 1.073 358 L CA 1.760 56.780 54.840 0.300 0.000 0.745 358 L CB -0.748 41.471 42.059 0.267 0.000 0.894 358 L HN 0.059 nan 8.230 nan 0.000 0.432 359 K N -1.069 119.444 120.400 0.189 0.000 2.032 359 K HA -0.154 4.169 4.320 0.005 0.000 0.209 359 K C 2.028 178.700 176.600 0.120 0.000 1.048 359 K CA 1.896 58.271 56.287 0.147 0.000 0.927 359 K CB -0.507 32.051 32.500 0.096 0.000 0.712 359 K HN 0.305 nan 8.250 nan 0.000 0.441 360 T N 1.543 116.161 114.554 0.106 0.000 2.759 360 T HA -0.119 4.234 4.350 0.005 0.000 0.269 360 T C 1.887 176.596 174.700 0.014 0.000 1.042 360 T CA 1.217 63.355 62.100 0.063 0.000 1.140 360 T CB -0.142 68.769 68.868 0.071 0.000 0.864 360 T HN 0.152 nan 8.240 nan 0.000 0.455 361 I N -1.048 119.512 120.570 -0.017 0.000 2.400 361 I HA -0.035 4.138 4.170 0.005 0.000 0.248 361 I C 1.969 177.941 176.117 -0.243 0.000 1.109 361 I CA 1.131 62.329 61.300 -0.171 0.000 1.425 361 I CB -0.136 37.688 38.000 -0.294 0.000 1.094 361 I HN 0.199 nan 8.210 nan 0.000 0.425 362 Y N 0.656 120.972 120.300 0.027 0.000 2.230 362 Y HA 0.008 4.561 4.550 0.005 0.000 0.294 362 Y C 2.342 178.252 175.900 0.016 0.000 1.120 362 Y CA 0.783 58.895 58.100 0.019 0.000 1.129 362 Y CB -0.460 38.012 38.460 0.021 0.000 1.040 362 Y HN 0.097 nan 8.280 nan 0.000 0.519 363 N N 0.356 119.163 118.700 0.179 0.000 2.459 363 N HA -0.084 4.659 4.740 0.005 0.000 0.181 363 N C -0.024 175.524 175.510 0.063 0.000 1.046 363 N CA 0.897 54.010 53.050 0.104 0.000 0.904 363 N CB -0.097 38.441 38.487 0.085 0.000 0.964 363 N HN 0.509 nan 8.380 nan 0.000 0.444 364 E N 0.267 120.496 120.200 0.048 0.000 3.105 364 E HA 0.216 4.569 4.350 0.005 0.000 0.219 364 E C -0.756 175.846 176.600 0.004 0.000 1.064 364 E CA -0.262 56.151 56.400 0.023 0.000 1.342 364 E CB 0.236 29.947 29.700 0.018 0.000 1.295 364 E HN 0.178 nan 8.360 nan 0.000 0.438 365 N N 0.000 118.706 118.700 0.010 0.000 1.763 365 N HA 0.000 4.743 4.740 0.005 0.000 0.220 365 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 365 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667