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 1eug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APHPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQHG ETPIDWMPVL PAESE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.775 176.870 -0.158 0.000 1.165 5 L CA 0.000 54.768 54.840 -0.121 0.000 0.813 5 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 6 T N -3.212 111.276 114.554 -0.109 0.000 2.897 6 T HA 0.362 4.710 4.350 -0.002 0.000 0.278 6 T C 0.813 175.471 174.700 -0.070 0.000 0.981 6 T CA -0.365 61.680 62.100 -0.093 0.000 0.973 6 T CB 1.120 70.011 68.868 0.039 0.000 1.092 6 T HN 0.597 nan 8.240 nan 0.000 0.543 7 W N -0.538 120.790 121.300 0.048 0.000 2.335 7 W HA -0.144 4.515 4.660 -0.000 0.000 0.311 7 W C 2.756 179.266 176.519 -0.015 0.000 1.213 7 W CA 1.296 58.663 57.345 0.038 0.000 1.274 7 W CB -0.341 29.190 29.460 0.118 0.000 1.148 7 W HN 0.867 nan 8.180 nan 0.000 0.498 8 H N 0.434 119.611 119.070 0.178 0.000 2.421 8 H HA -0.160 4.394 4.556 -0.003 0.000 0.298 8 H C 1.479 176.818 175.328 0.017 0.000 1.087 8 H CA 1.840 57.918 56.048 0.051 0.000 1.330 8 H CB -0.106 29.669 29.762 0.021 0.000 1.388 8 H HN 0.054 nan 8.280 nan 0.000 0.526 9 D N 0.350 120.728 120.400 -0.037 0.000 2.104 9 D HA -0.147 4.491 4.640 -0.002 0.000 0.194 9 D C 2.206 178.416 176.300 -0.150 0.000 0.994 9 D CA 1.851 55.787 54.000 -0.107 0.000 0.830 9 D CB -0.176 40.581 40.800 -0.071 0.000 0.959 9 D HN 0.463 nan 8.370 nan 0.000 0.452 10 V N -1.913 117.930 119.914 -0.118 0.000 3.506 10 V HA 0.163 4.282 4.120 -0.002 0.000 0.263 10 V C 1.816 177.879 176.094 -0.051 0.000 1.203 10 V CA 0.457 62.695 62.300 -0.103 0.000 1.133 10 V CB -0.279 31.432 31.823 -0.187 0.000 0.802 10 V HN 0.048 nan 8.190 nan 0.000 0.459 11 L N 0.077 121.254 121.223 -0.076 0.000 2.766 11 L HA 0.508 4.847 4.340 -0.002 0.000 0.242 11 L C 2.592 179.333 176.870 -0.215 0.000 1.136 11 L CA 0.639 55.421 54.840 -0.097 0.000 0.933 11 L CB -0.051 41.972 42.059 -0.060 0.000 1.241 11 L HN 0.273 nan 8.230 nan 0.000 0.522 12 A N 0.704 123.305 122.820 -0.365 0.000 1.873 12 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 12 A C 2.180 179.638 177.584 -0.209 0.000 1.193 12 A CA 2.285 54.060 52.037 -0.436 0.000 0.629 12 A CB -0.400 18.238 19.000 -0.602 0.000 0.826 12 A HN 0.470 nan 8.150 nan 0.000 0.447 13 E N -0.752 119.361 120.200 -0.144 0.000 2.077 13 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 13 E C 2.003 178.563 176.600 -0.067 0.000 0.989 13 E CA 1.455 57.809 56.400 -0.076 0.000 0.800 13 E CB -0.129 29.547 29.700 -0.040 0.000 0.746 13 E HN 0.617 nan 8.360 nan 0.000 0.452 14 E N 0.916 121.073 120.200 -0.070 0.000 2.118 14 E HA -0.181 4.167 4.350 -0.002 0.000 0.195 14 E C 1.447 177.912 176.600 -0.225 0.000 0.992 14 E CA 1.495 57.873 56.400 -0.036 0.000 0.804 14 E CB 0.056 29.770 29.700 0.023 0.000 0.741 14 E HN 0.128 nan 8.360 nan 0.000 0.458 15 K N -0.306 119.853 120.400 -0.401 0.000 2.525 15 K HA -0.002 4.316 4.320 -0.002 0.000 0.192 15 K C 1.151 177.615 176.600 -0.226 0.000 1.029 15 K CA 0.306 56.153 56.287 -0.734 0.000 1.029 15 K CB 0.265 32.378 32.500 -0.646 0.000 0.814 15 K HN 0.120 nan 8.250 nan 0.000 0.503 16 Q N 0.349 120.079 119.800 -0.117 0.000 2.319 16 Q HA 0.076 4.414 4.340 -0.002 0.000 0.202 16 Q C -0.047 175.954 176.000 0.002 0.000 0.896 16 Q CA 0.408 56.196 55.803 -0.025 0.000 0.942 16 Q CB 0.602 29.329 28.738 -0.018 0.000 1.083 16 Q HN 0.229 nan 8.270 nan 0.000 0.510 17 Q N 0.561 120.361 119.800 -0.001 0.000 2.293 17 Q HA 0.143 4.482 4.340 -0.002 0.000 0.251 17 Q C -1.627 174.387 176.000 0.024 0.000 0.930 17 Q CA -1.869 53.972 55.803 0.062 0.000 0.893 17 Q CB 0.450 29.316 28.738 0.213 0.000 1.215 17 Q HN -0.067 nan 8.270 nan 0.000 0.425 18 P HA -0.222 nan 4.420 nan 0.000 0.216 18 P C 1.213 178.511 177.300 -0.003 0.000 1.153 18 P CA 1.553 64.664 63.100 0.019 0.000 0.858 18 P CB -0.188 31.539 31.700 0.044 0.000 0.789 19 Y N -1.464 118.844 120.300 0.014 0.000 2.193 19 Y HA -0.231 4.317 4.550 -0.004 0.000 0.285 19 Y C 2.105 177.972 175.900 -0.056 0.000 1.166 19 Y CA 1.114 59.204 58.100 -0.018 0.000 1.181 19 Y CB -1.612 36.859 38.460 0.018 0.000 0.976 19 Y HN -0.071 nan 8.280 nan 0.000 0.520 20 F N 0.776 120.036 119.950 -1.150 0.000 2.149 20 F HA -0.011 4.515 4.527 -0.001 0.000 0.294 20 F C 1.881 177.335 175.800 -0.578 0.000 1.095 20 F CA 1.386 58.744 58.000 -1.070 0.000 1.276 20 F CB -0.429 37.953 39.000 -1.031 0.000 1.023 20 F HN 0.064 nan 8.300 nan 0.000 0.480 21 L N 0.288 121.333 121.223 -0.297 0.000 2.141 21 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 21 L C 1.857 178.543 176.870 -0.308 0.000 1.094 21 L CA 1.522 56.197 54.840 -0.276 0.000 0.763 21 L CB -0.848 41.158 42.059 -0.088 0.000 0.908 21 L HN 0.234 nan 8.230 nan 0.000 0.437 22 N N -1.133 117.408 118.700 -0.265 0.000 2.244 22 N HA -0.141 4.597 4.740 -0.002 0.000 0.183 22 N C 1.648 176.965 175.510 -0.323 0.000 1.016 22 N CA 1.355 54.270 53.050 -0.225 0.000 0.866 22 N CB 0.017 38.418 38.487 -0.143 0.000 0.980 22 N HN 0.202 nan 8.380 nan 0.000 0.430 23 T N 1.414 115.679 114.554 -0.481 0.000 2.684 23 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 23 T C 1.887 176.219 174.700 -0.614 0.000 1.036 23 T CA 0.850 62.560 62.100 -0.650 0.000 1.148 23 T CB -0.236 68.010 68.868 -1.036 0.000 0.863 23 T HN 0.162 nan 8.240 nan 0.000 0.436 24 L N 0.662 121.498 121.223 -0.645 0.000 2.141 24 L HA -0.125 4.213 4.340 -0.002 0.000 0.209 24 L C 2.827 179.546 176.870 -0.252 0.000 1.094 24 L CA 1.283 55.874 54.840 -0.414 0.000 0.763 24 L CB -0.634 41.187 42.059 -0.397 0.000 0.908 24 L HN 0.351 nan 8.230 nan 0.000 0.437 25 Q N -0.554 119.101 119.800 -0.242 0.000 2.084 25 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 25 Q C 2.209 178.119 176.000 -0.150 0.000 0.978 25 Q CA 2.062 57.769 55.803 -0.160 0.000 0.844 25 Q CB -0.261 28.393 28.738 -0.140 0.000 0.898 25 Q HN 0.438 nan 8.270 nan 0.000 0.426 26 T N 0.472 114.909 114.554 -0.196 0.000 2.708 26 T HA -0.125 4.223 4.350 -0.002 0.000 0.266 26 T C 2.010 176.607 174.700 -0.172 0.000 1.037 26 T CA 1.316 63.302 62.100 -0.189 0.000 1.146 26 T CB -0.228 68.489 68.868 -0.251 0.000 0.865 26 T HN 0.049 nan 8.240 nan 0.000 0.435 27 V N 1.729 121.529 119.914 -0.190 0.000 2.295 27 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 27 V C 2.892 178.967 176.094 -0.032 0.000 1.049 27 V CA 1.761 64.016 62.300 -0.075 0.000 1.024 27 V CB -1.242 30.581 31.823 -0.002 0.000 0.648 27 V HN 0.531 nan 8.190 nan 0.000 0.447 28 A N -0.623 122.164 122.820 -0.054 0.000 1.908 28 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 28 A C 2.570 180.134 177.584 -0.033 0.000 1.181 28 A CA 2.358 54.374 52.037 -0.035 0.000 0.627 28 A CB -0.812 18.162 19.000 -0.044 0.000 0.818 28 A HN 0.502 nan 8.150 nan 0.000 0.445 29 S N -0.477 115.195 115.700 -0.048 0.000 2.356 29 S HA -0.197 4.271 4.470 -0.002 0.000 0.223 29 S C 1.913 176.498 174.600 -0.025 0.000 1.032 29 S CA 1.647 59.824 58.200 -0.039 0.000 1.005 29 S CB -0.414 62.756 63.200 -0.050 0.000 0.867 29 S HN 0.659 nan 8.310 nan 0.000 0.449 30 E N 0.484 120.673 120.200 -0.019 0.000 2.110 30 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 30 E C 2.411 179.010 176.600 -0.003 0.000 0.988 30 E CA 0.749 57.152 56.400 0.004 0.000 0.804 30 E CB -0.184 29.547 29.700 0.051 0.000 0.745 30 E HN 0.488 nan 8.360 nan 0.000 0.458 31 R N 0.485 120.982 120.500 -0.004 0.000 2.159 31 R HA -0.110 4.228 4.340 -0.002 0.000 0.237 31 R C 1.636 177.925 176.300 -0.018 0.000 1.131 31 R CA 0.868 56.958 56.100 -0.016 0.000 0.982 31 R CB 0.041 30.335 30.300 -0.009 0.000 0.868 31 R HN 0.134 nan 8.270 nan 0.000 0.453 32 Q N -0.469 119.322 119.800 -0.015 0.000 2.220 32 Q HA 0.064 4.402 4.340 -0.002 0.000 0.205 32 Q C 0.798 176.789 176.000 -0.014 0.000 0.865 32 Q CA 0.326 56.121 55.803 -0.014 0.000 0.960 32 Q CB 1.374 30.104 28.738 -0.013 0.000 1.097 32 Q HN 0.208 nan 8.270 nan 0.000 0.493 33 S N -1.691 114.000 115.700 -0.015 0.000 2.601 33 S HA 0.388 4.857 4.470 -0.002 0.000 0.244 33 S C 1.079 175.670 174.600 -0.015 0.000 1.001 33 S CA 0.189 58.380 58.200 -0.014 0.000 0.984 33 S CB 0.458 63.650 63.200 -0.013 0.000 0.842 33 S HN 0.347 nan 8.310 nan 0.000 0.474 34 G N 0.146 108.935 108.800 -0.018 0.000 2.132 34 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.234 34 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.234 34 G C -0.171 174.712 174.900 -0.028 0.000 0.989 34 G CA -0.027 45.062 45.100 -0.020 0.000 0.676 34 G HN 0.894 nan 8.290 nan 0.000 0.522 35 V N 0.635 120.526 119.914 -0.037 0.000 2.588 35 V HA 0.659 4.777 4.120 -0.002 0.000 0.304 35 V C 0.462 176.499 176.094 -0.095 0.000 1.042 35 V CA -0.433 61.833 62.300 -0.057 0.000 0.877 35 V CB 1.955 33.755 31.823 -0.039 0.000 0.996 35 V HN 0.262 nan 8.190 nan 0.000 0.425 36 T N 6.192 120.653 114.554 -0.155 0.000 2.817 36 T HA 0.539 4.887 4.350 -0.002 0.000 0.293 36 T C -0.259 174.190 174.700 -0.418 0.000 0.964 36 T CA -0.104 61.830 62.100 -0.277 0.000 1.085 36 T CB 0.397 69.069 68.868 -0.328 0.000 0.921 36 T HN 0.279 nan 8.240 nan 0.000 0.502 37 I N 3.408 123.746 120.570 -0.388 0.000 2.441 37 I HA 0.436 4.605 4.170 -0.002 0.000 0.295 37 I C -0.714 175.175 176.117 -0.381 0.000 0.994 37 I CA -1.106 59.999 61.300 -0.325 0.000 1.144 37 I CB 1.381 39.342 38.000 -0.066 0.000 1.314 37 I HN 0.561 nan 8.210 nan 0.000 0.445 38 Y N 5.741 126.023 120.300 -0.030 0.000 2.468 38 Y HA 0.554 5.100 4.550 -0.006 0.000 0.342 38 Y C -2.138 173.720 175.900 -0.071 0.000 1.021 38 Y CA -2.658 55.425 58.100 -0.028 0.000 1.079 38 Y CB 1.413 39.867 38.460 -0.010 0.000 1.226 38 Y HN 0.364 nan 8.280 nan 0.000 0.460 39 P HA 0.268 nan 4.420 nan 0.000 0.282 39 P C -2.730 174.647 177.300 0.128 0.000 1.287 39 P CA -1.899 61.295 63.100 0.157 0.000 0.792 39 P CB 0.396 32.120 31.700 0.042 0.000 1.163 40 P HA -0.032 nan 4.420 nan 0.000 0.266 40 P C 1.194 178.531 177.300 0.061 0.000 1.193 40 P CA 0.304 63.464 63.100 0.100 0.000 0.770 40 P CB 0.094 31.860 31.700 0.109 0.000 0.836 41 Q N 4.338 124.171 119.800 0.055 0.000 2.152 41 Q HA -0.274 4.064 4.340 -0.002 0.000 0.206 41 Q C 1.506 177.552 176.000 0.077 0.000 0.985 41 Q CA 2.088 57.925 55.803 0.056 0.000 0.863 41 Q CB -0.321 28.454 28.738 0.061 0.000 0.904 41 Q HN 0.436 nan 8.270 nan 0.000 0.422 42 K N -0.974 119.477 120.400 0.084 0.000 2.439 42 K HA -0.110 4.208 4.320 -0.002 0.000 0.197 42 K C 0.362 177.022 176.600 0.101 0.000 1.041 42 K CA 1.335 57.683 56.287 0.102 0.000 0.970 42 K CB 0.253 32.811 32.500 0.096 0.000 0.773 42 K HN 0.252 nan 8.250 nan 0.000 0.479 43 D N 1.008 121.449 120.400 0.069 0.000 2.379 43 D HA 0.022 4.660 4.640 -0.002 0.000 0.208 43 D C 1.717 177.980 176.300 -0.062 0.000 1.065 43 D CA 0.126 54.149 54.000 0.038 0.000 0.848 43 D CB 0.529 41.377 40.800 0.081 0.000 0.949 43 D HN -0.021 nan 8.370 nan 0.000 0.509 44 V N 0.390 120.226 119.914 -0.130 0.000 2.546 44 V HA -0.215 3.904 4.120 -0.002 0.000 0.254 44 V C 1.193 176.969 176.094 -0.530 0.000 1.076 44 V CA 1.449 63.493 62.300 -0.426 0.000 1.087 44 V CB -0.446 30.989 31.823 -0.645 0.000 0.674 44 V HN 0.143 nan 8.190 nan 0.000 0.470 45 F N -0.620 119.328 119.950 -0.003 0.000 2.735 45 F HA 0.332 4.859 4.527 -0.000 0.000 0.304 45 F C 1.560 177.376 175.800 0.027 0.000 1.119 45 F CA -0.445 57.632 58.000 0.129 0.000 1.280 45 F CB -0.433 38.640 39.000 0.122 0.000 0.994 45 F HN 0.034 nan 8.300 nan 0.000 0.520 46 N N 1.185 119.832 118.700 -0.089 0.000 2.272 46 N HA -0.180 4.558 4.740 -0.002 0.000 0.185 46 N C 2.157 177.330 175.510 -0.563 0.000 1.014 46 N CA 1.230 53.984 53.050 -0.493 0.000 0.870 46 N CB -0.224 37.910 38.487 -0.589 0.000 0.975 46 N HN 0.346 nan 8.380 nan 0.000 0.433 47 A N -0.028 122.589 122.820 -0.339 0.000 1.972 47 A HA -0.088 4.230 4.320 -0.002 0.000 0.219 47 A C 1.854 179.255 177.584 -0.305 0.000 1.169 47 A CA 0.999 52.827 52.037 -0.348 0.000 0.635 47 A CB -0.743 17.963 19.000 -0.489 0.000 0.810 47 A HN 0.226 nan 8.150 nan 0.000 0.446 48 F N -0.648 119.232 119.950 -0.117 0.000 2.187 48 F HA 0.019 4.544 4.527 -0.004 0.000 0.295 48 F C 2.488 178.368 175.800 0.133 0.000 1.091 48 F CA 1.212 59.141 58.000 -0.118 0.000 1.308 48 F CB -0.401 38.381 39.000 -0.364 0.000 1.030 48 F HN 0.040 nan 8.300 nan 0.000 0.487 49 R N -0.463 120.155 120.500 0.196 0.000 2.091 49 R HA -0.164 4.174 4.340 -0.002 0.000 0.238 49 R C 1.859 178.375 176.300 0.361 0.000 1.136 49 R CA 1.610 57.828 56.100 0.196 0.000 0.959 49 R CB -0.417 29.890 30.300 0.013 0.000 0.856 49 R HN 0.211 nan 8.270 nan 0.000 0.437 50 F N -0.886 119.176 119.950 0.186 0.000 2.619 50 F HA 0.095 4.620 4.527 -0.002 0.000 0.293 50 F C 1.099 176.990 175.800 0.152 0.000 1.119 50 F CA 0.402 58.490 58.000 0.147 0.000 1.445 50 F CB -0.055 39.012 39.000 0.112 0.000 1.119 50 F HN -0.139 nan 8.300 nan 0.000 0.573 51 T N -0.233 114.532 114.554 0.353 0.000 2.985 51 T HA 0.247 4.596 4.350 -0.002 0.000 0.315 51 T C -0.454 174.504 174.700 0.429 0.000 1.001 51 T CA -0.667 61.611 62.100 0.297 0.000 1.016 51 T CB 1.040 70.037 68.868 0.215 0.000 0.993 51 T HN -0.158 nan 8.240 nan 0.000 0.454 52 E N 2.551 122.925 120.200 0.291 0.000 2.408 52 E HA 0.096 4.444 4.350 -0.002 0.000 0.259 52 E C 1.318 177.804 176.600 -0.189 0.000 1.110 52 E CA -0.332 56.155 56.400 0.145 0.000 0.929 52 E CB 1.123 30.858 29.700 0.060 0.000 0.971 52 E HN 0.682 nan 8.360 nan 0.000 0.438 53 L N 3.316 124.003 121.223 -0.893 0.000 1.997 53 L HA -0.172 4.167 4.340 -0.002 0.000 0.216 53 L C 1.884 178.495 176.870 -0.432 0.000 1.074 53 L CA 2.799 56.983 54.840 -1.094 0.000 0.763 53 L CB -1.040 40.267 42.059 -1.253 0.000 0.890 53 L HN 0.690 nan 8.230 nan 0.000 0.434 54 G N -1.981 106.648 108.800 -0.285 0.000 2.598 54 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.215 54 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.215 54 G C 1.006 175.861 174.900 -0.074 0.000 1.131 54 G CA 0.694 45.711 45.100 -0.139 0.000 0.785 54 G HN 0.468 nan 8.290 nan 0.000 0.539 55 D N -0.055 120.310 120.400 -0.058 0.000 2.349 55 D HA 0.087 4.725 4.640 -0.002 0.000 0.214 55 D C 0.969 177.272 176.300 0.005 0.000 1.063 55 D CA -0.102 53.895 54.000 -0.006 0.000 0.847 55 D CB 0.660 41.478 40.800 0.031 0.000 0.933 55 D HN 0.031 nan 8.370 nan 0.000 0.513 56 V N 1.510 121.418 119.914 -0.009 0.000 2.493 56 V HA -0.045 4.074 4.120 -0.002 0.000 0.292 56 V C 1.391 177.474 176.094 -0.019 0.000 1.016 56 V CA 0.803 63.103 62.300 0.000 0.000 1.097 56 V CB 1.189 33.009 31.823 -0.005 0.000 0.947 56 V HN -0.022 nan 8.190 nan 0.000 0.479 57 K N 3.223 123.606 120.400 -0.028 0.000 2.380 57 K HA 0.330 4.648 4.320 -0.002 0.000 0.200 57 K C -0.407 176.162 176.600 -0.050 0.000 1.201 57 K CA 0.280 56.558 56.287 -0.014 0.000 0.916 57 K CB 1.136 33.630 32.500 -0.009 0.000 1.187 57 K HN 0.495 nan 8.250 nan 0.000 0.498 58 V N 2.001 121.863 119.914 -0.086 0.000 2.638 58 V HA 0.332 4.450 4.120 -0.002 0.000 0.306 58 V C -0.844 175.142 176.094 -0.181 0.000 1.052 58 V CA -1.003 61.228 62.300 -0.116 0.000 0.885 58 V CB 2.078 33.919 31.823 0.031 0.000 0.999 58 V HN -0.198 nan 8.190 nan 0.000 0.424 59 V N 5.894 125.592 119.914 -0.360 0.000 2.417 59 V HA 0.543 4.661 4.120 -0.002 0.000 0.291 59 V C -0.290 175.682 176.094 -0.204 0.000 1.024 59 V CA -0.351 61.770 62.300 -0.299 0.000 0.861 59 V CB 1.709 33.228 31.823 -0.505 0.000 0.985 59 V HN 0.701 nan 8.190 nan 0.000 0.436 60 I N 5.812 126.310 120.570 -0.120 0.000 2.382 60 I HA 0.395 4.564 4.170 -0.002 0.000 0.286 60 I C -0.403 175.668 176.117 -0.077 0.000 1.002 60 I CA -0.417 60.755 61.300 -0.214 0.000 1.135 60 I CB 1.605 39.492 38.000 -0.188 0.000 1.288 60 I HN 0.337 nan 8.210 nan 0.000 0.448 61 L N 5.697 126.867 121.223 -0.088 0.000 2.331 61 L HA 0.497 4.836 4.340 -0.002 0.000 0.278 61 L C 0.894 177.825 176.870 0.101 0.000 1.106 61 L CA -0.127 54.723 54.840 0.016 0.000 0.824 61 L CB 1.000 43.089 42.059 0.049 0.000 1.142 61 L HN 0.683 nan 8.230 nan 0.000 0.443 62 G N 1.327 110.102 108.800 -0.041 0.000 2.753 62 G HA2 0.372 4.330 3.960 -0.002 0.000 0.285 62 G HA3 0.372 4.330 3.960 -0.002 0.000 0.285 62 G C -0.202 174.633 174.900 -0.109 0.000 1.344 62 G CA -0.199 44.747 45.100 -0.256 0.000 1.050 62 G HN 0.647 nan 8.290 nan 0.000 0.532 63 Q N -1.581 118.117 119.800 -0.170 0.000 2.558 63 Q HA 0.172 4.510 4.340 -0.002 0.000 0.186 63 Q C -0.480 175.419 176.000 -0.169 0.000 0.894 63 Q CA -0.206 55.526 55.803 -0.118 0.000 0.830 63 Q CB 0.415 29.073 28.738 -0.134 0.000 1.107 63 Q HN 0.459 nan 8.270 nan 0.000 0.620 64 D N 1.391 121.659 120.400 -0.220 0.000 2.210 64 D HA 0.306 4.945 4.640 -0.002 0.000 0.249 64 D C -2.483 173.618 176.300 -0.332 0.000 1.062 64 D CA -1.867 51.985 54.000 -0.247 0.000 0.891 64 D CB 1.443 42.039 40.800 -0.340 0.000 1.186 64 D HN 0.020 nan 8.370 nan 0.000 0.432 65 P HA 0.012 nan 4.420 nan 0.000 0.269 65 P C -0.608 176.553 177.300 -0.232 0.000 1.215 65 P CA 0.003 62.925 63.100 -0.297 0.000 0.780 65 P CB 0.156 31.743 31.700 -0.188 0.000 0.898 66 Y N 1.251 121.442 120.300 -0.180 0.000 2.683 66 Y HA 0.001 4.548 4.550 -0.006 0.000 0.340 66 Y C 1.853 177.665 175.900 -0.147 0.000 1.245 66 Y CA 0.854 58.826 58.100 -0.213 0.000 1.485 66 Y CB -0.181 38.149 38.460 -0.218 0.000 1.328 66 Y HN 0.540 nan 8.280 nan 0.000 0.603 67 H N -0.999 118.128 119.070 0.096 0.000 2.528 67 H HA 0.492 5.054 4.556 0.010 0.000 0.282 67 H C 0.317 175.723 175.328 0.131 0.000 1.097 67 H CA -0.495 55.633 56.048 0.133 0.000 1.121 67 H CB -0.131 29.669 29.762 0.063 0.000 1.590 67 H HN 0.587 nan 8.280 nan 0.000 0.553 68 G N 0.825 109.556 108.800 -0.114 0.000 2.471 68 G HA2 0.461 4.419 3.960 -0.002 0.000 0.332 68 G HA3 0.461 4.419 3.960 -0.002 0.000 0.332 68 G C -2.770 171.843 174.900 -0.479 0.000 1.176 68 G CA -2.377 42.641 45.100 -0.138 0.000 0.949 68 G HN 0.085 nan 8.290 nan 0.000 0.488 69 P HA 0.159 nan 4.420 nan 0.000 0.268 69 P C 0.936 178.080 177.300 -0.259 0.000 1.204 69 P CA 1.212 64.137 63.100 -0.292 0.000 0.768 69 P CB 1.184 32.874 31.700 -0.017 0.000 0.842 70 G N 2.699 111.348 108.800 -0.253 0.000 2.184 70 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.264 70 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.264 70 G C 0.895 175.718 174.900 -0.129 0.000 0.975 70 G CA 0.574 45.587 45.100 -0.145 0.000 0.642 70 G HN 0.551 nan 8.290 nan 0.000 0.536 71 Q N 0.145 119.821 119.800 -0.206 0.000 1.967 71 Q HA 0.485 4.824 4.340 -0.002 0.000 0.196 71 Q C 1.910 177.962 176.000 0.086 0.000 0.978 71 Q CA 0.670 56.404 55.803 -0.115 0.000 0.833 71 Q CB -0.032 28.565 28.738 -0.235 0.000 0.898 71 Q HN 0.877 nan 8.270 nan 0.000 0.446 72 A N 1.679 124.519 122.820 0.033 0.000 2.477 72 A HA 0.115 4.434 4.320 -0.002 0.000 0.246 72 A C -0.330 177.332 177.584 0.131 0.000 1.078 72 A CA 0.281 52.364 52.037 0.076 0.000 0.770 72 A CB -0.342 18.659 19.000 0.002 0.000 1.011 72 A HN 0.668 nan 8.150 nan 0.000 0.494 73 H N -0.350 118.751 119.070 0.050 0.000 3.038 73 H HA 0.473 5.027 4.556 -0.003 0.000 0.238 73 H C 0.614 175.957 175.328 0.026 0.000 1.246 73 H CA 0.118 56.207 56.048 0.069 0.000 0.966 73 H CB -0.305 29.552 29.762 0.159 0.000 2.394 73 H HN 1.517 nan 8.280 nan 0.000 0.633 74 G N 0.610 109.241 108.800 -0.282 0.000 2.141 74 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.242 74 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.242 74 G C -0.355 174.332 174.900 -0.355 0.000 0.982 74 G CA 0.158 45.081 45.100 -0.295 0.000 0.662 74 G HN 0.426 nan 8.290 nan 0.000 0.527 75 L N 0.575 121.522 121.223 -0.461 0.000 2.381 75 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 75 L C 0.892 177.598 176.870 -0.273 0.000 0.988 75 L CA -0.762 53.891 54.840 -0.313 0.000 0.824 75 L CB 1.905 43.826 42.059 -0.231 0.000 1.263 75 L HN 0.309 nan 8.230 nan 0.000 0.410 76 A N 2.566 125.257 122.820 -0.215 0.000 2.565 76 A HA 0.247 4.565 4.320 -0.002 0.000 0.237 76 A C 0.530 178.060 177.584 -0.090 0.000 1.053 76 A CA 0.451 52.310 52.037 -0.296 0.000 0.755 76 A CB -0.479 18.390 19.000 -0.220 0.000 0.980 76 A HN 0.807 nan 8.150 nan 0.000 0.506 77 F N 0.249 120.098 119.950 -0.169 0.000 2.732 77 F HA -0.227 4.299 4.527 -0.002 0.000 0.443 77 F C 1.312 177.238 175.800 0.209 0.000 0.572 77 F CA 1.543 59.541 58.000 -0.004 0.000 1.050 77 F CB -1.708 37.350 39.000 0.096 0.000 1.665 77 F HN 0.665 nan 8.300 nan 0.000 0.278 78 S N -0.016 115.842 115.700 0.263 0.000 2.632 78 S HA 0.728 5.197 4.470 -0.002 0.000 0.271 78 S C -0.123 174.730 174.600 0.422 0.000 1.260 78 S CA 0.100 58.461 58.200 0.268 0.000 1.010 78 S CB 1.274 64.583 63.200 0.182 0.000 0.965 78 S HN 0.644 nan 8.310 nan 0.000 0.534 79 V N 2.059 122.201 119.914 0.380 0.000 3.102 79 V HA 0.704 4.822 4.120 -0.002 0.000 0.312 79 V C -0.299 175.975 176.094 0.299 0.000 1.135 79 V CA -1.410 61.072 62.300 0.305 0.000 1.022 79 V CB 1.287 33.123 31.823 0.021 0.000 1.056 79 V HN 0.961 nan 8.190 nan 0.000 0.436 80 R N 0.845 121.414 120.500 0.114 0.000 2.707 80 R HA 0.398 4.737 4.340 -0.002 0.000 0.270 80 R C -2.483 173.742 176.300 -0.125 0.000 1.083 80 R CA -1.398 54.636 56.100 -0.111 0.000 1.182 80 R CB -0.296 29.912 30.300 -0.152 0.000 1.084 80 R HN 0.506 nan 8.270 nan 0.000 0.528 81 P HA -0.039 nan 4.420 nan 0.000 0.265 81 P C 0.458 177.678 177.300 -0.133 0.000 1.193 81 P CA 1.065 64.020 63.100 -0.242 0.000 0.765 81 P CB 0.563 32.029 31.700 -0.390 0.000 0.823 82 G N 2.113 110.875 108.800 -0.064 0.000 2.199 82 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.254 82 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.254 82 G C 0.151 175.029 174.900 -0.036 0.000 0.982 82 G CA -0.437 44.634 45.100 -0.049 0.000 0.632 82 G HN 0.437 nan 8.290 nan 0.000 0.529 83 I N 1.692 122.243 120.570 -0.032 0.000 2.499 83 I HA 0.642 4.810 4.170 -0.002 0.000 0.296 83 I C 1.206 177.305 176.117 -0.030 0.000 0.992 83 I CA -0.706 60.567 61.300 -0.044 0.000 1.297 83 I CB 1.019 38.981 38.000 -0.064 0.000 1.410 83 I HN 0.363 nan 8.210 nan 0.000 0.507 84 A N 6.666 129.455 122.820 -0.052 0.000 2.498 84 A HA 0.263 4.581 4.320 -0.002 0.000 0.239 84 A C 0.280 177.824 177.584 -0.067 0.000 1.068 84 A CA -0.202 51.809 52.037 -0.043 0.000 0.766 84 A CB -0.266 18.703 19.000 -0.052 0.000 1.003 84 A HN 0.608 nan 8.150 nan 0.000 0.497 85 I N 3.943 124.500 120.570 -0.023 0.000 2.581 85 I HA 0.091 4.260 4.170 -0.002 0.000 0.285 85 I C -1.877 174.183 176.117 -0.095 0.000 1.129 85 I CA -1.108 60.169 61.300 -0.039 0.000 1.397 85 I CB 0.378 38.406 38.000 0.047 0.000 1.399 85 I HN 0.444 nan 8.210 nan 0.000 0.537 86 P HA 0.130 nan 4.420 nan 0.000 0.272 86 P C -2.043 175.222 177.300 -0.058 0.000 1.223 86 P CA -1.174 61.820 63.100 -0.177 0.000 0.784 86 P CB 0.181 31.651 31.700 -0.385 0.000 0.923 87 P HA -0.186 nan 4.420 nan 0.000 0.216 87 P C 1.366 178.669 177.300 0.004 0.000 1.153 87 P CA 1.762 64.868 63.100 0.010 0.000 0.858 87 P CB -0.141 31.576 31.700 0.027 0.000 0.789 88 S N -0.823 114.916 115.700 0.066 0.000 2.370 88 S HA -0.134 4.334 4.470 -0.002 0.000 0.226 88 S C 1.795 176.335 174.600 -0.101 0.000 1.033 88 S CA 0.950 59.173 58.200 0.038 0.000 1.011 88 S CB -1.067 62.334 63.200 0.334 0.000 0.852 88 S HN 0.130 nan 8.310 nan 0.000 0.457 89 L N 0.934 122.134 121.223 -0.038 0.000 2.156 89 L HA 0.017 4.355 4.340 -0.002 0.000 0.208 89 L C 1.976 178.601 176.870 -0.408 0.000 1.095 89 L CA 0.973 55.660 54.840 -0.254 0.000 0.770 89 L CB -0.310 41.602 42.059 -0.245 0.000 0.914 89 L HN 0.339 nan 8.230 nan 0.000 0.439 90 L N -0.211 120.901 121.223 -0.186 0.000 2.083 90 L HA -0.254 4.084 4.340 -0.002 0.000 0.209 90 L C 2.215 179.117 176.870 0.053 0.000 1.083 90 L CA 1.069 55.899 54.840 -0.017 0.000 0.752 90 L CB -0.579 41.514 42.059 0.056 0.000 0.899 90 L HN 0.361 nan 8.230 nan 0.000 0.433 91 N N -0.319 118.369 118.700 -0.021 0.000 2.270 91 N HA -0.103 4.635 4.740 -0.002 0.000 0.181 91 N C 1.877 177.435 175.510 0.080 0.000 1.016 91 N CA 1.206 54.294 53.050 0.064 0.000 0.870 91 N CB -0.150 38.216 38.487 -0.203 0.000 0.979 91 N HN 0.320 nan 8.380 nan 0.000 0.431 92 M N -0.352 119.156 119.600 -0.153 0.000 2.086 92 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 92 M C 1.575 177.929 176.300 0.091 0.000 1.067 92 M CA 1.313 56.629 55.300 0.027 0.000 1.116 92 M CB -0.376 32.177 32.600 -0.079 0.000 1.348 92 M HN 0.062 nan 8.290 nan 0.000 0.407 93 Y N 0.987 121.303 120.300 0.027 0.000 2.207 93 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 93 Y C 2.294 178.212 175.900 0.031 0.000 1.156 93 Y CA 1.081 59.212 58.100 0.051 0.000 1.182 93 Y CB -0.902 37.668 38.460 0.183 0.000 0.979 93 Y HN 0.233 nan 8.280 nan 0.000 0.521 94 K N -0.249 120.313 120.400 0.269 0.000 2.057 94 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 94 K C 2.037 178.709 176.600 0.119 0.000 1.049 94 K CA 1.550 57.947 56.287 0.183 0.000 0.931 94 K CB -0.125 32.483 32.500 0.180 0.000 0.714 94 K HN 0.122 nan 8.250 nan 0.000 0.440 95 E N 1.457 121.790 120.200 0.221 0.000 2.110 95 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 95 E C 1.808 178.336 176.600 -0.119 0.000 0.988 95 E CA 1.025 57.484 56.400 0.099 0.000 0.804 95 E CB -0.176 29.578 29.700 0.091 0.000 0.745 95 E HN 0.183 nan 8.360 nan 0.000 0.458 96 L N 0.293 121.287 121.223 -0.382 0.000 2.017 96 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 96 L C 2.665 179.198 176.870 -0.563 0.000 1.073 96 L CA 1.863 56.198 54.840 -0.842 0.000 0.745 96 L CB -0.392 40.660 42.059 -1.678 0.000 0.894 96 L HN 0.265 nan 8.230 nan 0.000 0.432 97 E N 0.002 120.058 120.200 -0.240 0.000 2.153 97 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 97 E C 1.608 178.228 176.600 0.034 0.000 0.988 97 E CA 0.977 57.442 56.400 0.109 0.000 0.811 97 E CB 0.167 29.989 29.700 0.205 0.000 0.746 97 E HN 0.406 nan 8.360 nan 0.000 0.466 98 N N -0.629 118.058 118.700 -0.022 0.000 2.515 98 N HA -0.053 4.686 4.740 -0.002 0.000 0.185 98 N C 1.083 176.580 175.510 -0.022 0.000 1.109 98 N CA 1.439 54.476 53.050 -0.021 0.000 0.903 98 N CB 0.549 39.013 38.487 -0.040 0.000 0.969 98 N HN 0.367 nan 8.380 nan 0.000 0.450 99 T N -3.756 110.774 114.554 -0.040 0.000 3.048 99 T HA 0.278 4.626 4.350 -0.002 0.000 0.254 99 T C 0.519 175.220 174.700 0.003 0.000 0.942 99 T CA -0.209 61.878 62.100 -0.022 0.000 0.931 99 T CB 0.547 69.397 68.868 -0.030 0.000 1.220 99 T HN -0.200 nan 8.240 nan 0.000 0.503 100 I N 4.134 124.693 120.570 -0.018 0.000 2.337 100 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 100 I C -2.585 173.608 176.117 0.128 0.000 1.046 100 I CA -2.700 58.640 61.300 0.066 0.000 1.324 100 I CB 0.729 38.766 38.000 0.062 0.000 1.409 100 I HN 0.033 nan 8.210 nan 0.000 0.494 101 P HA 0.123 nan 4.420 nan 0.000 0.264 101 P C 0.893 178.269 177.300 0.127 0.000 1.193 101 P CA 0.642 63.803 63.100 0.103 0.000 0.763 101 P CB 0.582 32.332 31.700 0.082 0.000 0.810 102 G N 2.393 111.259 108.800 0.109 0.000 2.205 102 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.261 102 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.261 102 G C 0.123 175.090 174.900 0.111 0.000 0.980 102 G CA -0.425 44.729 45.100 0.090 0.000 0.632 102 G HN 0.530 nan 8.290 nan 0.000 0.533 103 F N 3.383 123.346 119.950 0.021 0.000 2.529 103 F HA 0.515 5.040 4.527 -0.003 0.000 0.365 103 F C 1.038 176.828 175.800 -0.018 0.000 1.102 103 F CA 0.998 59.003 58.000 0.008 0.000 1.271 103 F CB 0.953 39.959 39.000 0.010 0.000 1.120 103 F HN 0.343 nan 8.300 nan 0.000 0.579 104 T N 3.126 117.435 114.554 -0.408 0.000 2.906 104 T HA 0.396 4.744 4.350 -0.002 0.000 0.295 104 T C -0.559 173.867 174.700 -0.458 0.000 1.075 104 T CA -1.265 60.686 62.100 -0.248 0.000 1.005 104 T CB 1.398 70.162 68.868 -0.173 0.000 1.136 104 T HN 0.702 nan 8.240 nan 0.000 0.498 105 R N 2.224 122.605 120.500 -0.198 0.000 2.513 105 R HA 0.252 4.590 4.340 -0.002 0.000 0.333 105 R C -2.471 173.621 176.300 -0.346 0.000 0.925 105 R CA -0.952 55.026 56.100 -0.204 0.000 1.072 105 R CB -1.011 29.261 30.300 -0.047 0.000 0.914 105 R HN 0.444 nan 8.270 nan 0.000 0.408 106 P HA 0.045 nan 4.420 nan 0.000 0.270 106 P C -0.601 176.558 177.300 -0.235 0.000 1.223 106 P CA -0.054 62.752 63.100 -0.491 0.000 0.785 106 P CB 0.526 31.732 31.700 -0.823 0.000 0.923 107 N N 1.077 119.731 118.700 -0.078 0.000 2.327 107 N HA -0.004 4.734 4.740 -0.002 0.000 0.231 107 N C -0.031 175.563 175.510 0.140 0.000 1.130 107 N CA -0.090 52.980 53.050 0.033 0.000 0.845 107 N CB -0.546 37.970 38.487 0.048 0.000 1.073 107 N HN 0.559 nan 8.380 nan 0.000 0.496 108 H N -4.612 114.494 119.070 0.060 0.000 2.948 108 H HA 0.488 5.042 4.556 -0.003 0.000 0.315 108 H C -0.755 174.698 175.328 0.208 0.000 1.360 108 H CA -0.769 55.338 56.048 0.099 0.000 1.125 108 H CB 0.968 30.768 29.762 0.064 0.000 1.844 108 H HN -0.057 nan 8.280 nan 0.000 0.529 109 G N 0.323 109.275 108.800 0.253 0.000 3.774 109 G HA2 0.091 4.050 3.960 -0.002 0.000 0.287 109 G HA3 0.091 4.050 3.960 -0.002 0.000 0.287 109 G C -1.001 174.062 174.900 0.272 0.000 1.030 109 G CA -0.131 45.081 45.100 0.186 0.000 0.824 109 G HN 0.436 nan 8.290 nan 0.000 0.518 110 Y N 1.360 121.870 120.300 0.350 0.000 2.383 110 Y HA 0.476 5.024 4.550 -0.003 0.000 0.344 110 Y C 0.700 176.679 175.900 0.132 0.000 0.986 110 Y CA -1.047 57.192 58.100 0.231 0.000 1.175 110 Y CB 0.981 39.517 38.460 0.127 0.000 1.152 110 Y HN -0.026 nan 8.280 nan 0.000 0.511 111 L N 5.439 126.460 121.223 -0.336 0.000 2.910 111 L HA 0.175 4.513 4.340 -0.002 0.000 0.252 111 L C 1.794 178.471 176.870 -0.321 0.000 1.195 111 L CA 0.099 54.659 54.840 -0.466 0.000 1.003 111 L CB 0.079 41.809 42.059 -0.548 0.000 1.328 111 L HN 0.672 nan 8.230 nan 0.000 0.540 112 E N 1.418 121.278 120.200 -0.567 0.000 2.147 112 E HA -0.285 4.063 4.350 -0.002 0.000 0.199 112 E C 2.136 178.671 176.600 -0.108 0.000 1.005 112 E CA 1.933 58.130 56.400 -0.338 0.000 0.810 112 E CB 0.215 29.584 29.700 -0.552 0.000 0.736 112 E HN 0.535 nan 8.360 nan 0.000 0.460 113 S N -0.780 114.895 115.700 -0.042 0.000 2.453 113 S HA -0.119 4.350 4.470 -0.002 0.000 0.231 113 S C 1.521 176.277 174.600 0.261 0.000 1.005 113 S CA 0.526 58.786 58.200 0.101 0.000 0.949 113 S CB -0.481 62.804 63.200 0.142 0.000 0.774 113 S HN 0.386 nan 8.310 nan 0.000 0.510 114 W N 2.280 123.606 121.300 0.044 0.000 2.379 114 W HA 0.279 4.938 4.660 -0.002 0.000 0.307 114 W C 3.069 179.601 176.519 0.022 0.000 1.200 114 W CA -0.083 57.282 57.345 0.033 0.000 1.297 114 W CB -1.477 28.071 29.460 0.148 0.000 1.140 114 W HN 0.429 nan 8.180 nan 0.000 0.507 115 A N 0.604 123.616 122.820 0.320 0.000 1.917 115 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 115 A C 2.053 179.746 177.584 0.181 0.000 1.182 115 A CA 1.629 53.817 52.037 0.251 0.000 0.633 115 A CB -0.619 18.577 19.000 0.327 0.000 0.819 115 A HN 0.130 nan 8.150 nan 0.000 0.448 116 R N -0.226 120.347 120.500 0.122 0.000 2.280 116 R HA -0.024 4.315 4.340 -0.002 0.000 0.207 116 R C 1.272 177.607 176.300 0.058 0.000 1.043 116 R CA 0.941 57.085 56.100 0.074 0.000 1.006 116 R CB -0.363 29.946 30.300 0.014 0.000 0.885 116 R HN 0.746 nan 8.270 nan 0.000 0.467 117 Q N -0.774 119.056 119.800 0.050 0.000 2.319 117 Q HA 0.170 4.509 4.340 -0.002 0.000 0.202 117 Q C 0.471 176.458 176.000 -0.021 0.000 0.896 117 Q CA 0.438 56.235 55.803 -0.009 0.000 0.942 117 Q CB 1.000 29.692 28.738 -0.077 0.000 1.083 117 Q HN 0.468 nan 8.270 nan 0.000 0.510 118 G N 0.260 109.076 108.800 0.027 0.000 2.168 118 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.197 118 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.197 118 G C -0.048 174.864 174.900 0.021 0.000 0.997 118 G CA -0.371 44.744 45.100 0.025 0.000 0.658 118 G HN 0.157 nan 8.290 nan 0.000 0.513 119 V N 1.809 121.751 119.914 0.046 0.000 2.372 119 V HA 0.487 4.606 4.120 -0.002 0.000 0.261 119 V C 0.743 176.914 176.094 0.127 0.000 1.055 119 V CA -0.486 61.866 62.300 0.086 0.000 0.930 119 V CB 1.224 33.142 31.823 0.160 0.000 1.031 119 V HN 0.390 nan 8.190 nan 0.000 0.479 120 L N 7.188 128.447 121.223 0.060 0.000 2.407 120 L HA 0.325 4.664 4.340 -0.002 0.000 0.282 120 L C 0.012 176.888 176.870 0.009 0.000 1.110 120 L CA 0.518 55.372 54.840 0.023 0.000 0.863 120 L CB 0.286 42.343 42.059 -0.003 0.000 1.207 120 L HN 0.533 nan 8.230 nan 0.000 0.454 121 L N 6.765 128.000 121.223 0.020 0.000 2.397 121 L HA 0.283 4.621 4.340 -0.002 0.000 0.263 121 L C -0.618 176.191 176.870 -0.103 0.000 1.136 121 L CA -0.367 54.496 54.840 0.039 0.000 1.019 121 L CB 0.492 42.626 42.059 0.125 0.000 1.352 121 L HN 0.476 nan 8.230 nan 0.000 0.420 122 L N 3.015 124.168 121.223 -0.117 0.000 2.262 122 L HA 0.419 4.758 4.340 -0.002 0.000 0.288 122 L C 0.060 176.847 176.870 -0.139 0.000 1.035 122 L CA -0.091 54.640 54.840 -0.180 0.000 0.820 122 L CB 0.610 42.566 42.059 -0.172 0.000 1.204 122 L HN 0.324 nan 8.230 nan 0.000 0.424 123 N N 1.999 120.583 118.700 -0.194 0.000 2.492 123 N HA 0.080 4.818 4.740 -0.002 0.000 0.260 123 N C 1.121 176.582 175.510 -0.082 0.000 1.215 123 N CA 0.678 53.614 53.050 -0.190 0.000 0.923 123 N CB 1.429 39.746 38.487 -0.282 0.000 1.092 123 N HN 0.740 nan 8.380 nan 0.000 0.448 124 T N -2.199 112.353 114.554 -0.003 0.000 3.055 124 T HA 0.076 4.425 4.350 -0.002 0.000 0.265 124 T C 0.742 175.530 174.700 0.147 0.000 1.111 124 T CA 0.353 62.523 62.100 0.117 0.000 1.118 124 T CB 0.128 69.139 68.868 0.238 0.000 0.909 124 T HN 0.144 nan 8.240 nan 0.000 0.501 125 V N 1.679 121.606 119.914 0.020 0.000 2.487 125 V HA 0.440 4.559 4.120 -0.002 0.000 0.298 125 V C 0.509 176.367 176.094 -0.393 0.000 1.028 125 V CA -0.774 61.511 62.300 -0.024 0.000 0.860 125 V CB 1.900 33.775 31.823 0.085 0.000 0.991 125 V HN 0.316 nan 8.190 nan 0.000 0.427 126 L N 3.420 123.988 121.223 -1.092 0.000 2.693 126 L HA 0.249 4.587 4.340 -0.002 0.000 0.235 126 L C 0.792 177.145 176.870 -0.862 0.000 1.127 126 L CA 0.386 54.525 54.840 -1.169 0.000 0.914 126 L CB 0.555 41.561 42.059 -1.754 0.000 1.193 126 L HN 0.869 nan 8.230 nan 0.000 0.502 127 T N -3.274 110.955 114.554 -0.541 0.000 2.865 127 T HA 0.683 5.032 4.350 -0.002 0.000 0.294 127 T C -0.853 173.824 174.700 -0.037 0.000 1.119 127 T CA -0.743 61.305 62.100 -0.085 0.000 1.007 127 T CB 2.875 71.915 68.868 0.287 0.000 1.225 127 T HN -0.222 nan 8.240 nan 0.000 0.515 128 V N 0.088 119.907 119.914 -0.158 0.000 3.077 128 V HA 0.550 4.669 4.120 -0.002 0.000 0.299 128 V C -1.192 174.656 176.094 -0.410 0.000 1.276 128 V CA -1.094 61.003 62.300 -0.338 0.000 0.993 128 V CB 2.344 34.098 31.823 -0.115 0.000 1.076 128 V HN 1.012 nan 8.190 nan 0.000 0.434 129 R N 3.393 123.595 120.500 -0.498 0.000 2.491 129 R HA 0.600 4.938 4.340 -0.002 0.000 0.283 129 R C 0.345 176.543 176.300 -0.170 0.000 1.072 129 R CA 0.281 56.200 56.100 -0.302 0.000 1.048 129 R CB 1.014 31.184 30.300 -0.217 0.000 0.983 129 R HN 0.960 nan 8.270 nan 0.000 0.450 130 A N 1.897 124.607 122.820 -0.184 0.000 2.567 130 A HA 0.278 4.596 4.320 -0.002 0.000 0.240 130 A C 1.385 178.973 177.584 0.006 0.000 1.053 130 A CA 0.825 52.873 52.037 0.017 0.000 0.755 130 A CB -0.460 18.519 19.000 -0.036 0.000 0.978 130 A HN 0.983 nan 8.150 nan 0.000 0.507 131 G N 1.252 110.091 108.800 0.064 0.000 2.168 131 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.263 131 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.263 131 G C 0.071 174.643 174.900 -0.546 0.000 0.977 131 G CA 0.612 45.611 45.100 -0.169 0.000 0.659 131 G HN 0.940 nan 8.290 nan 0.000 0.533 132 Q N -0.035 119.461 119.800 -0.507 0.000 2.798 132 Q HA 0.640 4.978 4.340 -0.002 0.000 0.250 132 Q C 0.384 176.192 176.000 -0.320 0.000 1.006 132 Q CA 0.189 55.781 55.803 -0.353 0.000 0.759 132 Q CB 1.038 29.667 28.738 -0.181 0.000 1.201 132 Q HN 0.927 nan 8.270 nan 0.000 0.486 133 A N 1.881 124.467 122.820 -0.391 0.000 2.565 133 A HA 0.099 4.417 4.320 -0.002 0.000 0.237 133 A C 0.393 177.875 177.584 -0.171 0.000 1.053 133 A CA 0.586 52.463 52.037 -0.268 0.000 0.755 133 A CB -0.150 18.716 19.000 -0.223 0.000 0.980 133 A HN 0.800 nan 8.150 nan 0.000 0.506 134 H N 0.735 119.781 119.070 -0.039 0.000 3.415 134 H HA -0.205 4.345 4.556 -0.010 0.000 0.213 134 H C 1.626 176.956 175.328 0.003 0.000 1.091 134 H CA 1.269 57.302 56.048 -0.024 0.000 1.182 134 H CB -2.040 27.704 29.762 -0.030 0.000 1.160 134 H HN 0.963 nan 8.280 nan 0.000 0.319 135 S N -0.508 115.214 115.700 0.037 0.000 2.447 135 S HA -0.091 4.377 4.470 -0.002 0.000 0.233 135 S C 1.223 175.946 174.600 0.205 0.000 1.006 135 S CA 1.277 59.509 58.200 0.053 0.000 0.957 135 S CB -0.252 62.915 63.200 -0.055 0.000 0.773 135 S HN 0.742 nan 8.310 nan 0.000 0.507 136 H N 0.034 119.161 119.070 0.094 0.000 2.505 136 H HA 0.522 5.077 4.556 -0.001 0.000 0.286 136 H C 1.836 177.276 175.328 0.186 0.000 1.072 136 H CA -0.016 56.115 56.048 0.139 0.000 1.141 136 H CB 0.293 30.183 29.762 0.214 0.000 1.550 136 H HN 0.511 nan 8.280 nan 0.000 0.547 137 A N 0.860 123.838 122.820 0.263 0.000 2.067 137 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 137 A C 2.109 179.798 177.584 0.176 0.000 1.158 137 A CA 1.527 53.697 52.037 0.221 0.000 0.661 137 A CB -0.173 18.925 19.000 0.164 0.000 0.801 137 A HN 0.393 nan 8.150 nan 0.000 0.452 138 S N -1.073 114.707 115.700 0.134 0.000 2.582 138 S HA 0.490 4.958 4.470 -0.002 0.000 0.234 138 S C 0.603 175.232 174.600 0.049 0.000 0.961 138 S CA -0.570 57.680 58.200 0.084 0.000 0.953 138 S CB -0.490 62.744 63.200 0.055 0.000 0.800 138 S HN 0.358 nan 8.310 nan 0.000 0.471 139 L N 0.311 121.557 121.223 0.039 0.000 2.739 139 L HA 0.477 4.816 4.340 -0.002 0.000 0.175 139 L C 1.972 178.816 176.870 -0.043 0.000 1.140 139 L CA -0.168 54.623 54.840 -0.082 0.000 1.033 139 L CB -0.354 41.552 42.059 -0.256 0.000 1.834 139 L HN 0.343 nan 8.230 nan 0.000 0.498 140 G N -2.226 106.483 108.800 -0.152 0.000 3.141 140 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.218 140 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.218 140 G C 0.840 175.874 174.900 0.224 0.000 1.170 140 G CA -0.333 44.834 45.100 0.111 0.000 0.769 140 G HN 0.608 nan 8.290 nan 0.000 0.546 141 W N 0.730 122.169 121.300 0.231 0.000 2.388 141 W HA 0.014 4.670 4.660 -0.006 0.000 0.294 141 W C 2.351 179.073 176.519 0.337 0.000 1.212 141 W CA 0.448 57.969 57.345 0.294 0.000 1.271 141 W CB 0.313 29.884 29.460 0.185 0.000 1.126 141 W HN 0.140 nan 8.180 nan 0.000 0.535 142 E N -0.099 120.377 120.200 0.460 0.000 2.110 142 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 142 E C 1.966 178.725 176.600 0.264 0.000 0.988 142 E CA 1.812 58.407 56.400 0.325 0.000 0.804 142 E CB -0.877 28.969 29.700 0.244 0.000 0.745 142 E HN 0.233 nan 8.360 nan 0.000 0.458 143 T N 1.374 116.066 114.554 0.230 0.000 2.684 143 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 143 T C 1.594 176.455 174.700 0.270 0.000 1.036 143 T CA 1.389 63.544 62.100 0.093 0.000 1.148 143 T CB -0.465 68.248 68.868 -0.259 0.000 0.863 143 T HN 0.156 nan 8.240 nan 0.000 0.436 144 F N 2.531 122.746 119.950 0.442 0.000 2.102 144 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 144 F C 2.630 178.637 175.800 0.345 0.000 1.105 144 F CA 1.865 60.168 58.000 0.505 0.000 1.239 144 F CB -0.926 38.489 39.000 0.692 0.000 0.991 144 F HN 0.236 nan 8.300 nan 0.000 0.474 145 T N -2.875 111.862 114.554 0.304 0.000 2.995 145 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 145 T C 1.589 176.318 174.700 0.049 0.000 1.091 145 T CA 1.089 63.247 62.100 0.097 0.000 1.128 145 T CB -0.558 68.438 68.868 0.212 0.000 0.891 145 T HN 0.170 nan 8.240 nan 0.000 0.492 146 D N 1.710 122.157 120.400 0.079 0.000 2.123 146 D HA -0.063 4.575 4.640 -0.002 0.000 0.196 146 D C 2.069 178.373 176.300 0.008 0.000 0.992 146 D CA 1.199 55.218 54.000 0.031 0.000 0.833 146 D CB -0.245 40.570 40.800 0.025 0.000 0.954 146 D HN 0.369 nan 8.370 nan 0.000 0.455 147 K N 0.647 121.045 120.400 -0.005 0.000 2.148 147 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 147 K C 1.829 178.418 176.600 -0.018 0.000 1.050 147 K CA 0.623 56.903 56.287 -0.011 0.000 0.942 147 K CB -0.396 32.105 32.500 0.003 0.000 0.724 147 K HN -0.029 nan 8.250 nan 0.000 0.446 148 V N 0.866 120.718 119.914 -0.103 0.000 2.295 148 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 148 V C 2.236 178.417 176.094 0.145 0.000 1.049 148 V CA 1.891 64.190 62.300 -0.002 0.000 1.024 148 V CB -0.349 31.400 31.823 -0.122 0.000 0.648 148 V HN 0.283 nan 8.190 nan 0.000 0.447 149 I N -0.103 120.521 120.570 0.090 0.000 2.315 149 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 149 I C 2.702 178.868 176.117 0.082 0.000 1.117 149 I CA 1.671 63.041 61.300 0.117 0.000 1.404 149 I CB -0.383 37.645 38.000 0.048 0.000 1.071 149 I HN 0.328 nan 8.210 nan 0.000 0.419 150 S N 1.046 116.778 115.700 0.052 0.000 2.368 150 S HA -0.140 4.328 4.470 -0.002 0.000 0.225 150 S C 2.062 176.723 174.600 0.102 0.000 1.030 150 S CA 1.324 59.550 58.200 0.043 0.000 0.999 150 S CB -0.266 62.951 63.200 0.028 0.000 0.844 150 S HN 0.339 nan 8.310 nan 0.000 0.459 151 L N 0.785 122.107 121.223 0.164 0.000 2.093 151 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 151 L C 2.340 179.375 176.870 0.275 0.000 1.085 151 L CA 1.104 56.103 54.840 0.266 0.000 0.755 151 L CB -0.496 41.736 42.059 0.288 0.000 0.904 151 L HN 0.363 nan 8.230 nan 0.000 0.435 152 I N -0.046 120.677 120.570 0.256 0.000 2.226 152 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 152 I C 2.298 178.519 176.117 0.172 0.000 1.100 152 I CA 1.423 62.854 61.300 0.218 0.000 1.374 152 I CB -0.446 37.712 38.000 0.263 0.000 1.057 152 I HN 0.341 nan 8.210 nan 0.000 0.413 153 N N 0.825 119.594 118.700 0.115 0.000 2.149 153 N HA -0.232 4.507 4.740 -0.002 0.000 0.188 153 N C 1.870 177.523 175.510 0.238 0.000 1.019 153 N CA 1.651 54.754 53.050 0.087 0.000 0.857 153 N CB 0.032 38.509 38.487 -0.016 0.000 0.997 153 N HN 0.400 nan 8.380 nan 0.000 0.426 154 Q N -1.665 118.210 119.800 0.125 0.000 2.123 154 Q HA -0.001 4.337 4.340 -0.002 0.000 0.196 154 Q C 1.454 177.421 176.000 -0.056 0.000 0.958 154 Q CA 0.773 56.578 55.803 0.003 0.000 0.841 154 Q CB -0.004 28.667 28.738 -0.110 0.000 0.915 154 Q HN 0.587 nan 8.270 nan 0.000 0.455 155 H N -0.344 118.778 119.070 0.087 0.000 2.544 155 H HA 0.188 4.743 4.556 -0.003 0.000 0.269 155 H C 0.495 175.860 175.328 0.062 0.000 0.970 155 H CA 0.461 56.537 56.048 0.047 0.000 1.219 155 H CB 0.700 30.461 29.762 -0.000 0.000 1.421 155 H HN -0.050 nan 8.280 nan 0.000 0.555 156 R N 0.921 121.566 120.500 0.241 0.000 2.856 156 R HA 0.342 4.681 4.340 -0.002 0.000 0.258 156 R C -0.044 176.433 176.300 0.295 0.000 1.066 156 R CA -0.513 55.729 56.100 0.236 0.000 1.045 156 R CB 1.644 32.077 30.300 0.222 0.000 1.178 156 R HN 0.149 nan 8.270 nan 0.000 0.499 157 E N -0.558 119.753 120.200 0.186 0.000 2.272 157 E HA 0.341 4.689 4.350 -0.002 0.000 0.269 157 E C 0.121 176.781 176.600 0.099 0.000 0.877 157 E CA -0.417 55.991 56.400 0.014 0.000 0.755 157 E CB 2.108 31.803 29.700 -0.009 0.000 1.192 157 E HN 0.769 nan 8.360 nan 0.000 0.422 158 G N 1.357 110.193 108.800 0.060 0.000 2.147 158 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 158 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 158 G C 0.263 175.457 174.900 0.490 0.000 1.005 158 G CA 0.287 45.572 45.100 0.309 0.000 0.713 158 G HN 0.316 nan 8.290 nan 0.000 0.515 159 V N 0.548 120.792 119.914 0.550 0.000 2.614 159 V HA 0.384 4.503 4.120 -0.002 0.000 0.291 159 V C 1.169 177.273 176.094 0.017 0.000 1.049 159 V CA -0.430 61.988 62.300 0.197 0.000 1.038 159 V CB 1.701 33.486 31.823 -0.063 0.000 0.980 159 V HN 0.268 nan 8.190 nan 0.000 0.481 160 V N 5.646 125.481 119.914 -0.132 0.000 2.498 160 V HA 0.360 4.479 4.120 -0.002 0.000 0.279 160 V C -0.312 175.587 176.094 -0.325 0.000 1.048 160 V CA -0.204 61.975 62.300 -0.202 0.000 0.967 160 V CB 0.767 32.532 31.823 -0.096 0.000 0.988 160 V HN 0.598 nan 8.190 nan 0.000 0.473 161 F N 4.880 124.694 119.950 -0.227 0.000 2.427 161 F HA 0.579 5.104 4.527 -0.003 0.000 0.346 161 F C 0.082 175.699 175.800 -0.306 0.000 1.120 161 F CA -0.659 57.202 58.000 -0.232 0.000 1.033 161 F CB 1.419 40.288 39.000 -0.218 0.000 1.126 161 F HN 0.203 nan 8.300 nan 0.000 0.462 162 L N 5.614 126.703 121.223 -0.223 0.000 2.277 162 L HA 0.455 4.793 4.340 -0.002 0.000 0.284 162 L C -0.869 175.706 176.870 -0.491 0.000 1.028 162 L CA -0.429 54.167 54.840 -0.405 0.000 0.835 162 L CB 0.869 42.589 42.059 -0.565 0.000 1.215 162 L HN 0.492 nan 8.230 nan 0.000 0.425 163 L N 3.232 124.340 121.223 -0.192 0.000 2.277 163 L HA 0.387 4.726 4.340 -0.002 0.000 0.284 163 L C -1.063 175.946 176.870 0.232 0.000 1.028 163 L CA -0.376 54.439 54.840 -0.042 0.000 0.835 163 L CB 0.895 42.958 42.059 0.007 0.000 1.215 163 L HN 0.525 nan 8.230 nan 0.000 0.425 164 W N 3.415 124.795 121.300 0.133 0.000 2.318 164 W HA 0.668 5.325 4.660 -0.005 0.000 0.315 164 W C 0.643 177.285 176.519 0.206 0.000 1.033 164 W CA -0.943 56.473 57.345 0.119 0.000 1.275 164 W CB 1.257 30.712 29.460 -0.008 0.000 1.250 164 W HN 0.660 nan 8.180 nan 0.000 0.421 165 G N 1.264 110.298 108.800 0.390 0.000 2.629 165 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.686 165 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.686 165 G C 0.616 175.649 174.900 0.223 0.000 1.232 165 G CA -0.421 44.872 45.100 0.322 0.000 0.803 165 G HN 0.267 nan 8.290 nan 0.000 0.638 166 S N -0.255 115.542 115.700 0.161 0.000 2.370 166 S HA -0.173 4.296 4.470 -0.002 0.000 0.226 166 S C 1.785 176.451 174.600 0.111 0.000 1.033 166 S CA 2.193 60.460 58.200 0.111 0.000 1.011 166 S CB -0.362 62.887 63.200 0.081 0.000 0.852 166 S HN 0.927 nan 8.310 nan 0.000 0.457 167 H N 1.620 120.730 119.070 0.067 0.000 2.290 167 H HA -0.007 4.549 4.556 0.000 0.000 0.298 167 H C 2.144 177.511 175.328 0.065 0.000 1.087 167 H CA 1.770 57.851 56.048 0.055 0.000 1.291 167 H CB -0.502 29.293 29.762 0.056 0.000 1.369 167 H HN 0.327 nan 8.280 nan 0.000 0.492 168 A N 0.213 123.161 122.820 0.213 0.000 1.972 168 A HA -0.211 4.107 4.320 -0.002 0.000 0.219 168 A C 2.283 179.882 177.584 0.026 0.000 1.169 168 A CA 1.752 53.865 52.037 0.127 0.000 0.635 168 A CB -0.510 18.601 19.000 0.185 0.000 0.810 168 A HN 0.656 nan 8.150 nan 0.000 0.446 169 Q N -0.719 119.106 119.800 0.043 0.000 2.079 169 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 169 Q C 2.219 178.189 176.000 -0.050 0.000 0.974 169 Q CA 1.600 57.406 55.803 0.005 0.000 0.840 169 Q CB -0.159 28.602 28.738 0.040 0.000 0.898 169 Q HN 0.683 nan 8.270 nan 0.000 0.430 170 K N 1.107 121.465 120.400 -0.070 0.000 2.026 170 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 170 K C 2.056 178.575 176.600 -0.134 0.000 1.048 170 K CA 1.441 57.665 56.287 -0.105 0.000 0.929 170 K CB 0.008 32.429 32.500 -0.130 0.000 0.713 170 K HN -0.122 nan 8.250 nan 0.000 0.439 171 K N -0.286 120.008 120.400 -0.178 0.000 2.113 171 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 171 K C 1.421 177.948 176.600 -0.121 0.000 1.047 171 K CA 1.855 58.051 56.287 -0.152 0.000 0.928 171 K CB -0.317 32.099 32.500 -0.140 0.000 0.716 171 K HN 0.304 nan 8.250 nan 0.000 0.446 172 G N -1.542 107.180 108.800 -0.130 0.000 3.502 172 G HA2 0.278 4.237 3.960 -0.002 0.000 0.267 172 G HA3 0.278 4.237 3.960 -0.002 0.000 0.267 172 G C 1.008 175.786 174.900 -0.203 0.000 1.090 172 G CA 0.258 45.236 45.100 -0.204 0.000 0.795 172 G HN 0.315 nan 8.290 nan 0.000 0.535 173 A N 1.119 123.854 122.820 -0.142 0.000 2.076 173 A HA -0.001 4.318 4.320 -0.002 0.000 0.220 173 A C 2.003 179.515 177.584 -0.121 0.000 1.160 173 A CA 1.317 53.284 52.037 -0.117 0.000 0.653 173 A CB -0.306 18.642 19.000 -0.088 0.000 0.801 173 A HN 0.857 nan 8.150 nan 0.000 0.455 174 I N -3.598 116.892 120.570 -0.134 0.000 3.927 174 I HA 0.399 4.567 4.170 -0.002 0.000 0.332 174 I C -0.202 175.829 176.117 -0.144 0.000 1.485 174 I CA -0.576 60.656 61.300 -0.114 0.000 1.131 174 I CB -0.096 37.853 38.000 -0.085 0.000 1.092 174 I HN -0.029 nan 8.210 nan 0.000 0.410 175 I N 2.562 122.994 120.570 -0.231 0.000 2.752 175 I HA -0.043 4.125 4.170 -0.002 0.000 0.287 175 I C 0.616 176.642 176.117 -0.153 0.000 1.188 175 I CA 0.283 61.405 61.300 -0.297 0.000 1.427 175 I CB 0.206 37.821 38.000 -0.641 0.000 1.365 175 I HN 0.175 nan 8.210 nan 0.000 0.585 176 D N 6.282 126.659 120.400 -0.037 0.000 2.349 176 D HA -0.024 4.614 4.640 -0.002 0.000 0.266 176 D C 0.629 176.948 176.300 0.031 0.000 1.293 176 D CA 0.395 54.411 54.000 0.027 0.000 0.926 176 D CB 0.631 41.486 40.800 0.093 0.000 1.090 176 D HN 0.385 nan 8.370 nan 0.000 0.502 177 K N 2.466 122.855 120.400 -0.018 0.000 2.487 177 K HA -0.038 4.281 4.320 -0.002 0.000 0.192 177 K C 1.331 177.939 176.600 0.014 0.000 1.027 177 K CA 0.387 56.655 56.287 -0.031 0.000 1.054 177 K CB 0.512 32.975 32.500 -0.061 0.000 0.824 177 K HN 0.436 nan 8.250 nan 0.000 0.510 178 Q N -0.110 119.710 119.800 0.033 0.000 2.159 178 Q HA 0.072 4.411 4.340 -0.002 0.000 0.194 178 Q C 1.684 177.732 176.000 0.081 0.000 0.968 178 Q CA 0.801 56.643 55.803 0.065 0.000 0.837 178 Q CB 0.132 28.896 28.738 0.044 0.000 0.920 178 Q HN 0.069 nan 8.270 nan 0.000 0.485 179 R N -0.576 119.925 120.500 0.002 0.000 2.236 179 R HA 0.067 4.405 4.340 -0.002 0.000 0.208 179 R C 0.077 176.232 176.300 -0.241 0.000 1.036 179 R CA 0.652 56.682 56.100 -0.116 0.000 1.001 179 R CB 0.149 30.316 30.300 -0.222 0.000 0.896 179 R HN 0.330 nan 8.270 nan 0.000 0.464 180 H N -2.714 116.414 119.070 0.097 0.000 2.869 180 H HA 0.300 4.855 4.556 -0.002 0.000 0.342 180 H C -1.157 174.068 175.328 -0.171 0.000 1.250 180 H CA -0.875 55.211 56.048 0.064 0.000 1.217 180 H CB 1.475 31.344 29.762 0.178 0.000 1.917 180 H HN -0.130 nan 8.280 nan 0.000 0.586 181 H N 0.350 119.203 119.070 -0.362 0.000 2.708 181 H HA 0.443 4.997 4.556 -0.002 0.000 0.320 181 H C -1.584 173.546 175.328 -0.330 0.000 0.991 181 H CA -0.581 55.035 56.048 -0.720 0.000 1.243 181 H CB 0.463 29.157 29.762 -1.779 0.000 1.446 181 H HN 0.251 nan 8.280 nan 0.000 0.502 182 V N 7.329 126.937 119.914 -0.511 0.000 2.370 182 V HA 0.305 4.423 4.120 -0.002 0.000 0.283 182 V C -0.183 175.627 176.094 -0.472 0.000 1.023 182 V CA -0.652 61.434 62.300 -0.356 0.000 0.857 182 V CB 1.199 32.870 31.823 -0.253 0.000 0.985 182 V HN 0.635 nan 8.190 nan 0.000 0.443 183 L N 5.527 126.496 121.223 -0.422 0.000 2.341 183 L HA 0.607 4.945 4.340 -0.002 0.000 0.278 183 L C -0.162 176.576 176.870 -0.221 0.000 1.005 183 L CA -0.584 53.970 54.840 -0.476 0.000 0.818 183 L CB 1.959 43.487 42.059 -0.885 0.000 1.259 183 L HN 0.543 nan 8.230 nan 0.000 0.418 184 K N 2.509 122.927 120.400 0.030 0.000 2.207 184 K HA 0.906 5.225 4.320 -0.002 0.000 0.255 184 K C -0.884 175.937 176.600 0.369 0.000 0.941 184 K CA -0.575 55.844 56.287 0.221 0.000 0.825 184 K CB 2.548 35.102 32.500 0.090 0.000 1.119 184 K HN 0.656 nan 8.250 nan 0.000 0.430 185 A N 3.042 126.078 122.820 0.359 0.000 2.612 185 A HA 0.603 4.922 4.320 -0.002 0.000 0.293 185 A C -2.917 174.751 177.584 0.140 0.000 1.075 185 A CA -1.556 50.541 52.037 0.100 0.000 0.680 185 A CB 1.266 20.096 19.000 -0.284 0.000 1.279 185 A HN 0.388 nan 8.150 nan 0.000 0.411 186 P HA 0.081 nan 4.420 nan 0.000 0.271 186 P C -0.483 176.861 177.300 0.075 0.000 1.238 186 P CA 0.036 63.186 63.100 0.083 0.000 0.794 186 P CB 0.241 31.960 31.700 0.030 0.000 0.959 187 H N 2.584 121.645 119.070 -0.015 0.000 2.629 187 H HA 0.086 4.642 4.556 0.001 0.000 0.357 187 H C -1.474 173.583 175.328 -0.452 0.000 1.121 187 H CA -1.613 54.383 56.048 -0.086 0.000 1.406 187 H CB 0.900 30.684 29.762 0.037 0.000 1.456 187 H HN 0.250 nan 8.280 nan 0.000 0.579 188 P HA -0.080 nan 4.420 nan 0.000 0.242 188 P C 0.508 177.515 177.300 -0.488 0.000 1.197 188 P CA 0.209 62.486 63.100 -1.372 0.000 0.765 188 P CB 0.027 30.597 31.700 -1.883 0.000 0.936 189 S N 1.366 117.137 115.700 0.118 0.000 2.558 189 S HA 0.038 4.506 4.470 -0.002 0.000 0.287 189 S C -1.262 173.333 174.600 -0.008 0.000 1.321 189 S CA -0.634 57.637 58.200 0.118 0.000 1.048 189 S CB 0.113 63.387 63.200 0.124 0.000 0.844 189 S HN -0.088 nan 8.310 nan 0.000 0.512 190 P HA -0.082 nan 4.420 nan 0.000 0.218 190 P C 1.217 178.568 177.300 0.086 0.000 1.146 190 P CA 1.059 64.198 63.100 0.067 0.000 0.813 190 P CB 0.000 31.750 31.700 0.082 0.000 0.778 191 L N -1.307 119.949 121.223 0.054 0.000 2.376 191 L HA -0.051 4.288 4.340 -0.002 0.000 0.219 191 L C 1.528 178.431 176.870 0.054 0.000 1.133 191 L CA 1.836 56.708 54.840 0.054 0.000 0.816 191 L CB -0.585 41.492 42.059 0.029 0.000 0.933 191 L HN 0.191 nan 8.230 nan 0.000 0.449 192 S N -2.968 112.753 115.700 0.034 0.000 2.744 192 S HA 0.230 4.699 4.470 -0.002 0.000 0.265 192 S C 1.659 176.232 174.600 -0.044 0.000 1.065 192 S CA 0.224 58.438 58.200 0.024 0.000 1.191 192 S CB 0.511 63.735 63.200 0.041 0.000 1.150 192 S HN 0.135 nan 8.310 nan 0.000 0.646 193 A N 2.139 124.868 122.820 -0.152 0.000 1.972 193 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 193 A C 1.818 179.157 177.584 -0.408 0.000 1.169 193 A CA 1.273 53.029 52.037 -0.469 0.000 0.635 193 A CB -0.916 17.583 19.000 -0.835 0.000 0.810 193 A HN 0.690 nan 8.150 nan 0.000 0.446 194 H N -0.665 118.439 119.070 0.056 0.000 2.547 194 H HA 0.104 4.658 4.556 -0.004 0.000 0.266 194 H C 0.849 176.236 175.328 0.097 0.000 0.988 194 H CA 0.535 56.709 56.048 0.209 0.000 1.147 194 H CB 0.119 30.007 29.762 0.209 0.000 1.365 194 H HN 0.520 nan 8.280 nan 0.000 0.589 195 R N 0.122 120.690 120.500 0.114 0.000 2.391 195 R HA 0.173 4.512 4.340 -0.002 0.000 0.249 195 R C 0.919 177.237 176.300 0.030 0.000 0.957 195 R CA 0.406 56.551 56.100 0.074 0.000 1.093 195 R CB 0.739 31.075 30.300 0.060 0.000 1.156 195 R HN 0.307 nan 8.270 nan 0.000 0.526 196 G N -0.036 108.766 108.800 0.002 0.000 2.672 196 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.197 196 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.197 196 G C 0.419 175.220 174.900 -0.164 0.000 0.995 196 G CA -0.385 44.683 45.100 -0.053 0.000 0.754 196 G HN 0.301 nan 8.290 nan 0.000 0.505 197 F N 1.817 121.537 119.950 -0.383 0.000 2.084 197 F HA 0.439 4.966 4.527 0.000 0.000 0.296 197 F C 1.053 176.534 175.800 -0.531 0.000 1.111 197 F CA 0.348 57.978 58.000 -0.617 0.000 1.224 197 F CB -0.124 38.364 39.000 -0.854 0.000 0.991 197 F HN -0.028 nan 8.300 nan 0.000 0.471 198 F N 1.496 121.316 119.950 -0.218 0.000 2.578 198 F HA 0.346 4.871 4.527 -0.002 0.000 0.376 198 F C 1.495 177.139 175.800 -0.261 0.000 1.085 198 F CA 0.305 58.153 58.000 -0.254 0.000 1.260 198 F CB -0.156 38.768 39.000 -0.127 0.000 1.095 198 F HN 0.338 nan 8.300 nan 0.000 0.573 199 G N 0.843 109.595 108.800 -0.081 0.000 2.199 199 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 199 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 199 G C 0.359 175.125 174.900 -0.223 0.000 0.982 199 G CA -0.235 44.796 45.100 -0.115 0.000 0.632 199 G HN 1.122 nan 8.290 nan 0.000 0.529 200 C N 0.006 119.040 119.300 -0.444 0.000 2.657 200 C HA 0.661 5.120 4.460 -0.002 0.000 0.404 200 C C 1.065 175.810 174.990 -0.409 0.000 1.291 200 C CA 0.015 58.710 59.018 -0.539 0.000 2.218 200 C CB 0.818 27.929 27.740 -1.048 0.000 2.687 200 C HN 0.617 nan 8.230 nan 0.000 0.634 201 N N 0.805 119.417 118.700 -0.148 0.000 2.598 201 N HA 0.120 4.859 4.740 -0.002 0.000 0.309 201 N C 0.396 175.872 175.510 -0.057 0.000 1.645 201 N CA -0.452 52.525 53.050 -0.120 0.000 0.936 201 N CB -0.173 38.287 38.487 -0.045 0.000 1.323 201 N HN 0.837 nan 8.380 nan 0.000 0.497 202 H N 0.150 118.990 119.070 -0.383 0.000 2.421 202 H HA -0.036 4.518 4.556 -0.003 0.000 0.298 202 H C 0.867 175.935 175.328 -0.434 0.000 1.087 202 H CA 1.241 57.051 56.048 -0.396 0.000 1.330 202 H CB -0.014 29.477 29.762 -0.453 0.000 1.388 202 H HN 0.422 nan 8.280 nan 0.000 0.526 203 F N -0.602 119.222 119.950 -0.210 0.000 2.128 203 F HA -0.114 4.411 4.527 -0.003 0.000 0.295 203 F C 2.582 178.352 175.800 -0.049 0.000 1.100 203 F CA 0.606 58.308 58.000 -0.497 0.000 1.260 203 F CB -0.960 37.378 39.000 -1.103 0.000 1.009 203 F HN -0.084 nan 8.300 nan 0.000 0.476 204 V N 0.513 120.508 119.914 0.134 0.000 2.295 204 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 204 V C 2.433 178.628 176.094 0.167 0.000 1.049 204 V CA 1.638 64.035 62.300 0.162 0.000 1.024 204 V CB -0.750 31.133 31.823 0.100 0.000 0.648 204 V HN 0.319 nan 8.190 nan 0.000 0.447 205 L N -0.022 121.276 121.223 0.124 0.000 2.042 205 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 205 L C 2.726 179.714 176.870 0.197 0.000 1.076 205 L CA 1.581 56.508 54.840 0.144 0.000 0.749 205 L CB -0.791 41.336 42.059 0.114 0.000 0.893 205 L HN 0.381 nan 8.230 nan 0.000 0.432 206 A N 0.116 123.051 122.820 0.191 0.000 1.902 206 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 206 A C 2.050 179.817 177.584 0.306 0.000 1.181 206 A CA 1.979 54.166 52.037 0.250 0.000 0.623 206 A CB -0.559 18.610 19.000 0.280 0.000 0.818 206 A HN 0.407 nan 8.150 nan 0.000 0.443 207 N N -0.068 118.819 118.700 0.311 0.000 2.120 207 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 207 N C 1.917 177.540 175.510 0.188 0.000 1.024 207 N CA 1.624 54.821 53.050 0.245 0.000 0.852 207 N CB -0.456 38.196 38.487 0.274 0.000 1.003 207 N HN 0.670 nan 8.380 nan 0.000 0.424 208 Q N -0.820 119.093 119.800 0.188 0.000 2.124 208 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 208 Q C 1.896 177.993 176.000 0.161 0.000 0.977 208 Q CA 0.777 56.664 55.803 0.141 0.000 0.850 208 Q CB -0.181 28.632 28.738 0.125 0.000 0.901 208 Q HN 0.567 nan 8.270 nan 0.000 0.429 209 W N 1.637 122.951 121.300 0.023 0.000 2.355 209 W HA -0.180 4.479 4.660 -0.001 0.000 0.309 209 W C 1.430 178.032 176.519 0.138 0.000 1.206 209 W CA 1.088 58.435 57.345 0.005 0.000 1.284 209 W CB -0.350 29.003 29.460 -0.178 0.000 1.145 209 W HN 0.134 nan 8.180 nan 0.000 0.502 210 L N 0.913 122.270 121.223 0.223 0.000 2.012 210 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 210 L C 2.608 179.484 176.870 0.010 0.000 1.073 210 L CA 2.068 56.963 54.840 0.091 0.000 0.748 210 L CB -1.044 41.090 42.059 0.125 0.000 0.891 210 L HN -0.018 nan 8.230 nan 0.000 0.431 211 E N -0.504 119.710 120.200 0.024 0.000 2.051 211 E HA -0.281 4.068 4.350 -0.002 0.000 0.192 211 E C 2.228 178.776 176.600 -0.088 0.000 0.991 211 E CA 1.084 57.473 56.400 -0.018 0.000 0.799 211 E CB -0.075 29.627 29.700 0.004 0.000 0.748 211 E HN 0.349 nan 8.360 nan 0.000 0.449 212 Q N 0.087 119.807 119.800 -0.133 0.000 2.118 212 Q HA -0.197 4.141 4.340 -0.002 0.000 0.211 212 Q C 1.122 176.795 176.000 -0.544 0.000 0.998 212 Q CA 1.731 57.337 55.803 -0.329 0.000 0.872 212 Q CB -0.219 28.277 28.738 -0.402 0.000 0.925 212 Q HN 0.440 nan 8.270 nan 0.000 0.414 213 H N -1.996 116.842 119.070 -0.386 0.000 2.519 213 H HA 0.402 4.957 4.556 -0.002 0.000 0.289 213 H C 0.863 176.072 175.328 -0.199 0.000 1.040 213 H CA 0.491 56.334 56.048 -0.342 0.000 1.165 213 H CB 0.323 29.794 29.762 -0.486 0.000 1.462 213 H HN 0.377 nan 8.280 nan 0.000 0.555 214 G N 0.307 109.052 108.800 -0.092 0.000 2.143 214 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.249 214 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.249 214 G C 0.076 174.957 174.900 -0.032 0.000 0.981 214 G CA -0.044 45.021 45.100 -0.059 0.000 0.665 214 G HN 0.476 nan 8.290 nan 0.000 0.528 215 E N 0.897 121.084 120.200 -0.021 0.000 2.248 215 E HA 0.496 4.845 4.350 -0.002 0.000 0.272 215 E C 0.736 177.331 176.600 -0.008 0.000 1.008 215 E CA -0.046 56.349 56.400 -0.009 0.000 0.856 215 E CB 0.943 30.646 29.700 0.005 0.000 1.120 215 E HN 0.356 nan 8.360 nan 0.000 0.397 216 T N 0.150 114.696 114.554 -0.012 0.000 2.918 216 T HA 0.238 4.587 4.350 -0.002 0.000 0.302 216 T C -2.165 172.521 174.700 -0.024 0.000 1.045 216 T CA -1.586 60.504 62.100 -0.017 0.000 1.114 216 T CB 0.633 69.487 68.868 -0.023 0.000 0.965 216 T HN 0.194 nan 8.240 nan 0.000 0.540 217 P HA 0.238 nan 4.420 nan 0.000 0.272 217 P C -0.164 177.049 177.300 -0.145 0.000 1.230 217 P CA -0.708 62.371 63.100 -0.035 0.000 0.788 217 P CB 0.435 32.143 31.700 0.013 0.000 0.949 218 I N 1.595 121.981 120.570 -0.307 0.000 2.556 218 I HA 0.035 4.203 4.170 -0.002 0.000 0.284 218 I C 0.950 176.708 176.117 -0.599 0.000 1.114 218 I CA 0.003 60.910 61.300 -0.654 0.000 1.418 218 I CB -0.624 36.530 38.000 -1.410 0.000 1.394 218 I HN 0.350 nan 8.210 nan 0.000 0.552 219 D N 5.977 126.152 120.400 -0.374 0.000 2.402 219 D HA 0.030 4.668 4.640 -0.002 0.000 0.235 219 D C 0.557 176.783 176.300 -0.124 0.000 1.226 219 D CA -0.173 53.739 54.000 -0.146 0.000 0.918 219 D CB 0.151 40.939 40.800 -0.020 0.000 1.043 219 D HN 0.383 nan 8.370 nan 0.000 0.506 220 W N 2.772 124.105 121.300 0.056 0.000 3.077 220 W HA 0.093 4.751 4.660 -0.003 0.000 0.245 220 W C 1.035 177.898 176.519 0.573 0.000 1.316 220 W CA -0.708 56.648 57.345 0.018 0.000 1.537 220 W CB -0.132 29.211 29.460 -0.195 0.000 1.131 220 W HN 0.309 nan 8.180 nan 0.000 0.695 221 M N 3.891 123.855 119.600 0.606 0.000 2.220 221 M HA 0.204 4.683 4.480 -0.002 0.000 0.343 221 M C -2.202 174.334 176.300 0.394 0.000 1.470 221 M CA -2.208 53.327 55.300 0.391 0.000 1.161 221 M CB 0.242 32.866 32.600 0.039 0.000 1.737 221 M HN -0.314 nan 8.290 nan 0.000 0.464 222 P HA 0.302 nan 4.420 nan 0.000 0.278 222 P C -1.367 176.136 177.300 0.338 0.000 1.238 222 P CA -0.430 62.874 63.100 0.339 0.000 0.794 222 P CB 0.877 32.640 31.700 0.104 0.000 0.955 223 V N 0.994 121.087 119.914 0.298 0.000 2.823 223 V HA 0.515 4.634 4.120 -0.002 0.000 0.312 223 V C -0.283 175.865 176.094 0.091 0.000 1.072 223 V CA -1.219 61.206 62.300 0.208 0.000 0.937 223 V CB 1.650 33.544 31.823 0.118 0.000 1.013 223 V HN 0.300 nan 8.190 nan 0.000 0.430 224 L N 3.739 124.880 121.223 -0.137 0.000 2.371 224 L HA 0.466 4.804 4.340 -0.002 0.000 0.272 224 L C -1.847 174.976 176.870 -0.078 0.000 1.124 224 L CA -1.440 53.281 54.840 -0.200 0.000 0.816 224 L CB 0.776 42.600 42.059 -0.392 0.000 1.129 224 L HN 0.540 nan 8.230 nan 0.000 0.448 225 P HA 0.012 nan 4.420 nan 0.000 0.263 225 P C -0.608 176.649 177.300 -0.070 0.000 1.175 225 P CA 0.037 63.106 63.100 -0.051 0.000 0.761 225 P CB 0.537 32.192 31.700 -0.075 0.000 0.794 226 A N 2.745 125.537 122.820 -0.046 0.000 2.257 226 A HA 0.314 4.633 4.320 -0.002 0.000 0.289 226 A C 0.101 177.659 177.584 -0.043 0.000 1.095 226 A CA -0.527 51.484 52.037 -0.043 0.000 0.836 226 A CB 0.336 19.320 19.000 -0.027 0.000 1.111 226 A HN 0.583 nan 8.150 nan 0.000 0.497 227 E N 0.104 120.281 120.200 -0.039 0.000 2.319 227 E HA 0.475 4.824 4.350 -0.002 0.000 0.268 227 E C -0.576 176.009 176.600 -0.025 0.000 1.050 227 E CA -0.294 56.086 56.400 -0.035 0.000 0.878 227 E CB 1.364 31.043 29.700 -0.034 0.000 1.066 227 E HN 0.451 nan 8.360 nan 0.000 0.406 228 S N 0.912 116.599 115.700 -0.022 0.000 2.664 228 S HA 0.215 4.683 4.470 -0.002 0.000 0.304 228 S C -0.270 174.321 174.600 -0.014 0.000 1.099 228 S CA -0.853 57.338 58.200 -0.016 0.000 1.003 228 S CB 1.115 64.307 63.200 -0.013 0.000 1.092 228 S HN 0.350 nan 8.310 nan 0.000 0.525 229 E N 0.000 120.193 120.200 -0.011 0.000 2.725 229 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 229 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 229 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440