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 1oop_1_B DATA FIRST_RESID 10 DATA SEQUENCE SDRVRSITLG NSTITTQECA NVVVGYGVWP TYLKDEEATA EDQPTQPDVA DATA SEQUENCE TCRFYTLESV MWQQSSPGWW WKFPDALSNM GLFGQNMQYH YLGRAGYTIH DATA SEQUENCE VQCNASKFHQ GCLLVVCVPE AEMGCATLAN KPDPKSLSKG EIANMFESQN DATA SEQUENCE STGETAVQAN VINAGMGVGV GNLTIFPHQW INLRTNNSAT IVMPYINSVP DATA SEQUENCE MDNMFRHNNF TLMVIPFAPL SYSTGATTYV PITVTVAPMC AEYNGLRLAG DATA SEQUENCE KQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.602 174.600 0.003 0.000 1.055 10 S CA 0.000 58.202 58.200 0.003 0.000 1.107 10 S CB 0.000 63.201 63.200 0.001 0.000 0.593 11 D N 0.351 120.755 120.400 0.006 0.000 2.851 11 D HA 0.077 4.717 4.640 -0.000 0.000 0.145 11 D C -0.104 176.203 176.300 0.012 0.000 1.065 11 D CA 0.806 54.811 54.000 0.008 0.000 0.884 11 D CB -0.898 39.905 40.800 0.005 0.000 0.707 11 D HN 0.607 nan 8.370 nan 0.000 0.400 12 R N -0.757 119.752 120.500 0.015 0.000 1.932 12 R HA 0.075 4.415 4.340 -0.000 0.000 0.090 12 R C -0.252 176.062 176.300 0.023 0.000 0.795 12 R CA 0.220 56.333 56.100 0.021 0.000 2.486 12 R CB 0.386 30.697 30.300 0.020 0.000 1.216 12 R HN 0.084 nan 8.270 nan 0.000 0.503 13 V N 1.445 121.368 119.914 0.016 0.000 3.083 13 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 13 V C -0.023 176.077 176.094 0.010 0.000 1.077 13 V CA -0.140 62.168 62.300 0.013 0.000 1.073 13 V CB 1.465 33.293 31.823 0.007 0.000 1.081 13 V HN 0.284 nan 8.190 nan 0.000 0.474 14 R N 0.739 121.240 120.500 0.002 0.000 2.664 14 R HA 0.525 4.865 4.340 -0.000 0.000 0.260 14 R C -1.526 174.758 176.300 -0.028 0.000 1.062 14 R CA -0.142 55.955 56.100 -0.006 0.000 0.902 14 R CB 1.766 32.067 30.300 0.001 0.000 1.258 14 R HN 0.817 nan 8.270 nan 0.000 0.465 15 S N 4.270 119.956 115.700 -0.023 0.000 2.614 15 S HA 0.647 5.117 4.470 -0.000 0.000 0.288 15 S C -1.181 173.414 174.600 -0.008 0.000 1.137 15 S CA -0.609 57.573 58.200 -0.030 0.000 0.992 15 S CB 0.774 63.965 63.200 -0.016 0.000 1.026 15 S HN 0.473 nan 8.310 nan 0.000 0.486 16 I N 3.842 124.408 120.570 -0.006 0.000 2.447 16 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 16 I C -0.418 175.795 176.117 0.161 0.000 1.023 16 I CA -0.439 60.913 61.300 0.087 0.000 1.083 16 I CB 2.451 40.534 38.000 0.138 0.000 1.245 16 I HN 0.468 nan 8.210 nan 0.000 0.434 17 T N 7.337 121.961 114.554 0.116 0.000 2.786 17 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 17 T C -0.443 174.276 174.700 0.032 0.000 0.992 17 T CA -0.421 61.736 62.100 0.095 0.000 0.954 17 T CB 1.004 69.897 68.868 0.043 0.000 0.934 17 T HN 0.280 nan 8.240 nan 0.000 0.440 18 L N 2.704 123.912 121.223 -0.025 0.000 2.436 18 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 18 L C 1.052 177.843 176.870 -0.132 0.000 0.974 18 L CA -0.616 54.119 54.840 -0.176 0.000 0.826 18 L CB 1.707 43.465 42.059 -0.502 0.000 1.291 18 L HN 0.925 nan 8.230 nan 0.000 0.406 19 G N 3.337 112.079 108.800 -0.096 0.000 2.591 19 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.298 19 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.298 19 G C 0.334 175.214 174.900 -0.033 0.000 1.195 19 G CA 0.694 45.754 45.100 -0.067 0.000 0.989 19 G HN 0.948 nan 8.290 nan 0.000 0.551 20 N N 0.863 119.546 118.700 -0.028 0.000 2.320 20 N HA 0.385 5.125 4.740 -0.000 0.000 0.237 20 N C 0.177 175.693 175.510 0.010 0.000 1.129 20 N CA 0.815 53.862 53.050 -0.005 0.000 0.854 20 N CB 0.326 38.811 38.487 -0.002 0.000 1.083 20 N HN 1.264 nan 8.380 nan 0.000 0.504 21 S N -1.593 114.125 115.700 0.029 0.000 2.557 21 S HA 0.679 5.149 4.470 -0.000 0.000 0.291 21 S C -0.706 173.989 174.600 0.158 0.000 1.116 21 S CA -0.574 57.681 58.200 0.091 0.000 0.992 21 S CB 1.889 65.172 63.200 0.138 0.000 1.028 21 S HN 0.035 nan 8.310 nan 0.000 0.484 22 T N 3.197 117.804 114.554 0.087 0.000 2.863 22 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 22 T C -0.629 174.032 174.700 -0.065 0.000 1.009 22 T CA -0.495 61.636 62.100 0.052 0.000 0.989 22 T CB 0.936 69.814 68.868 0.017 0.000 1.004 22 T HN 0.690 nan 8.240 nan 0.000 0.455 23 I N 2.763 123.236 120.570 -0.161 0.000 2.530 23 I HA 0.551 4.721 4.170 -0.000 0.000 0.297 23 I C 0.183 176.168 176.117 -0.220 0.000 1.011 23 I CA -0.589 60.512 61.300 -0.332 0.000 1.107 23 I CB 2.104 39.660 38.000 -0.738 0.000 1.285 23 I HN 0.730 nan 8.210 nan 0.000 0.436 24 T N 1.020 115.476 114.554 -0.164 0.000 2.900 24 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 24 T C -0.631 174.033 174.700 -0.059 0.000 1.044 24 T CA -0.635 61.409 62.100 -0.094 0.000 0.995 24 T CB 1.959 70.799 68.868 -0.047 0.000 1.072 24 T HN 0.507 nan 8.240 nan 0.000 0.473 25 T N 2.023 116.562 114.554 -0.025 0.000 2.893 25 T HA 0.435 4.785 4.350 -0.000 0.000 0.293 25 T C 0.512 175.227 174.700 0.024 0.000 1.027 25 T CA -0.838 61.280 62.100 0.031 0.000 0.988 25 T CB 2.292 71.206 68.868 0.077 0.000 1.043 25 T HN 0.560 nan 8.240 nan 0.000 0.461 26 Q N 0.971 120.790 119.800 0.031 0.000 2.297 26 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 26 Q C 0.132 176.149 176.000 0.028 0.000 0.931 26 Q CA 0.869 56.687 55.803 0.024 0.000 0.885 26 Q CB 0.552 29.303 28.738 0.022 0.000 0.991 26 Q HN 0.890 nan 8.270 nan 0.000 0.498 27 E N -0.145 120.078 120.200 0.037 0.000 2.528 27 E HA 0.339 4.689 4.350 -0.000 0.000 0.277 27 E C -0.460 176.169 176.600 0.049 0.000 0.980 27 E CA -0.472 55.951 56.400 0.038 0.000 0.796 27 E CB 0.249 29.970 29.700 0.035 0.000 1.427 27 E HN 0.130 nan 8.360 nan 0.000 0.394 28 C N 0.477 119.807 119.300 0.050 0.000 2.924 28 C HA 0.996 5.456 4.460 -0.000 0.000 0.399 28 C C 0.855 175.875 174.990 0.050 0.000 1.795 28 C CA 0.200 59.254 59.018 0.059 0.000 1.685 28 C CB 0.856 28.639 27.740 0.071 0.000 2.218 28 C HN 0.907 nan 8.230 nan 0.000 0.474 29 A N 0.401 123.252 122.820 0.051 0.000 3.596 29 A HA 0.584 4.903 4.320 -0.000 0.000 0.189 29 A C 0.403 178.009 177.584 0.037 0.000 1.478 29 A CA -0.472 51.592 52.037 0.045 0.000 1.680 29 A CB -0.453 18.579 19.000 0.053 0.000 1.562 29 A HN 0.942 nan 8.150 nan 0.000 0.575 30 N N -1.719 116.999 118.700 0.030 0.000 2.694 30 N HA 0.512 5.252 4.740 -0.000 0.000 0.303 30 N C -1.354 174.177 175.510 0.035 0.000 1.364 30 N CA -0.409 52.658 53.050 0.028 0.000 0.862 30 N CB 0.620 39.118 38.487 0.019 0.000 1.107 30 N HN 0.224 nan 8.380 nan 0.000 0.512 31 V N 1.495 121.432 119.914 0.038 0.000 2.531 31 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 31 V C -0.334 175.770 176.094 0.017 0.000 1.034 31 V CA -0.620 61.705 62.300 0.043 0.000 0.865 31 V CB 1.844 33.718 31.823 0.085 0.000 0.995 31 V HN 0.234 nan 8.190 nan 0.000 0.424 32 V N 6.031 125.927 119.914 -0.030 0.000 2.530 32 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 32 V C -0.012 176.037 176.094 -0.076 0.000 1.048 32 V CA -0.123 62.132 62.300 -0.075 0.000 0.997 32 V CB 1.811 33.545 31.823 -0.147 0.000 0.987 32 V HN 0.609 nan 8.190 nan 0.000 0.477 33 V N 5.646 125.529 119.914 -0.053 0.000 2.417 33 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 33 V C 1.185 177.217 176.094 -0.104 0.000 1.024 33 V CA 0.308 62.578 62.300 -0.050 0.000 0.861 33 V CB 0.790 32.682 31.823 0.116 0.000 0.985 33 V HN 1.094 nan 8.190 nan 0.000 0.436 34 G N 3.927 112.628 108.800 -0.166 0.000 2.998 34 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.855 34 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.855 34 G C 0.160 174.942 174.900 -0.197 0.000 1.032 34 G CA 1.185 46.188 45.100 -0.162 0.000 0.804 34 G HN 0.753 nan 8.290 nan 0.000 0.970 35 Y N 1.639 121.915 120.300 -0.041 0.000 2.839 35 Y HA 0.442 4.992 4.550 -0.000 0.000 0.361 35 Y C 1.683 177.584 175.900 0.001 0.000 1.008 35 Y CA 0.600 58.691 58.100 -0.016 0.000 1.534 35 Y CB 0.366 38.820 38.460 -0.010 0.000 1.395 35 Y HN 1.063 nan 8.280 nan 0.000 0.534 36 G N -0.520 108.327 108.800 0.078 0.000 2.234 36 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 36 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 36 G C 0.014 174.989 174.900 0.126 0.000 0.987 36 G CA 0.231 45.384 45.100 0.089 0.000 0.625 36 G HN 0.223 nan 8.290 nan 0.000 0.532 37 V N 1.516 121.507 119.914 0.129 0.000 2.546 37 V HA 0.533 4.653 4.120 -0.000 0.000 0.284 37 V C 0.476 176.658 176.094 0.146 0.000 1.050 37 V CA -0.667 61.714 62.300 0.135 0.000 0.981 37 V CB 1.507 33.392 31.823 0.103 0.000 0.990 37 V HN 0.315 nan 8.190 nan 0.000 0.474 38 W N 7.059 128.351 121.300 -0.014 0.000 2.496 38 W HA 0.451 5.111 4.660 -0.000 0.000 0.327 38 W C -2.320 174.172 176.519 -0.045 0.000 1.086 38 W CA -2.321 55.003 57.345 -0.035 0.000 1.222 38 W CB 1.964 31.402 29.460 -0.036 0.000 1.304 38 W HN 0.393 nan 8.180 nan 0.000 0.547 39 P HA 0.101 nan 4.420 nan 0.000 0.269 39 P C -0.686 176.582 177.300 -0.053 0.000 1.209 39 P CA 0.555 63.521 63.100 -0.223 0.000 0.776 39 P CB 1.164 32.627 31.700 -0.395 0.000 0.876 40 T N -0.994 113.511 114.554 -0.082 0.000 2.885 40 T HA 0.391 4.741 4.350 -0.000 0.000 0.322 40 T C -0.424 174.218 174.700 -0.097 0.000 1.387 40 T CA -0.742 61.328 62.100 -0.051 0.000 1.041 40 T CB 0.190 69.095 68.868 0.062 0.000 1.287 40 T HN 0.158 nan 8.240 nan 0.000 0.491 41 Y N 0.769 121.043 120.300 -0.043 0.000 2.459 41 Y HA 0.378 4.928 4.550 -0.000 0.000 0.349 41 Y C 0.972 176.829 175.900 -0.071 0.000 1.266 41 Y CA -0.727 57.325 58.100 -0.080 0.000 1.483 41 Y CB 0.307 38.725 38.460 -0.071 0.000 1.362 41 Y HN 0.673 nan 8.280 nan 0.000 0.628 42 L N 2.972 124.250 121.223 0.091 0.000 2.410 42 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 42 L C -0.399 176.487 176.870 0.026 0.000 1.152 42 L CA -0.117 54.733 54.840 0.018 0.000 0.855 42 L CB 0.070 42.106 42.059 -0.039 0.000 1.129 42 L HN 0.475 nan 8.230 nan 0.000 0.463 43 K N 3.592 124.005 120.400 0.022 0.000 2.185 43 K HA 0.114 4.434 4.320 -0.000 0.000 0.271 43 K C 0.367 176.970 176.600 0.005 0.000 1.013 43 K CA -0.613 55.684 56.287 0.016 0.000 0.943 43 K CB 0.871 33.384 32.500 0.021 0.000 0.998 43 K HN 0.602 nan 8.250 nan 0.000 0.468 44 D N 2.229 122.629 120.400 0.000 0.000 2.228 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 44 D C 0.951 177.253 176.300 0.003 0.000 0.988 44 D CA 1.519 55.518 54.000 -0.002 0.000 0.864 44 D CB 0.179 40.976 40.800 -0.005 0.000 0.928 44 D HN 0.535 nan 8.370 nan 0.000 0.469 45 E N 0.180 120.384 120.200 0.007 0.000 2.358 45 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 45 E C 1.406 178.013 176.600 0.012 0.000 1.010 45 E CA 0.470 56.875 56.400 0.009 0.000 0.856 45 E CB 0.074 29.780 29.700 0.010 0.000 0.795 45 E HN 0.352 nan 8.360 nan 0.000 0.504 46 E N 0.107 120.315 120.200 0.013 0.000 2.489 46 E HA 0.238 4.588 4.350 -0.000 0.000 0.204 46 E C 0.058 176.666 176.600 0.014 0.000 1.006 46 E CA -0.199 56.211 56.400 0.017 0.000 0.936 46 E CB 0.671 30.385 29.700 0.024 0.000 1.002 46 E HN 0.140 nan 8.360 nan 0.000 0.488 47 A N 0.508 123.332 122.820 0.006 0.000 2.351 47 A HA 0.257 4.577 4.320 -0.000 0.000 0.257 47 A C 0.837 178.424 177.584 0.006 0.000 1.087 47 A CA 0.068 52.105 52.037 -0.001 0.000 0.798 47 A CB 1.022 20.017 19.000 -0.008 0.000 1.033 47 A HN 0.066 nan 8.150 nan 0.000 0.488 48 T N -0.051 114.506 114.554 0.005 0.000 3.057 48 T HA 0.386 4.736 4.350 -0.000 0.000 0.254 48 T C 0.801 175.511 174.700 0.017 0.000 0.965 48 T CA 0.862 62.970 62.100 0.014 0.000 0.978 48 T CB -0.367 68.514 68.868 0.021 0.000 1.169 48 T HN 1.238 nan 8.240 nan 0.000 0.489 49 A N 1.660 124.485 122.820 0.009 0.000 2.454 49 A HA 0.389 4.709 4.320 -0.000 0.000 0.260 49 A C 0.723 178.317 177.584 0.016 0.000 1.106 49 A CA -0.115 51.933 52.037 0.019 0.000 0.780 49 A CB 0.072 19.074 19.000 0.003 0.000 1.044 49 A HN 0.637 nan 8.150 nan 0.000 0.498 50 E N 1.291 121.507 120.200 0.027 0.000 2.442 50 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 50 E C -0.086 176.527 176.600 0.021 0.000 1.030 50 E CA 0.186 56.599 56.400 0.021 0.000 0.869 50 E CB 0.138 29.853 29.700 0.025 0.000 0.857 50 E HN 0.909 nan 8.360 nan 0.000 0.505 51 D N 1.237 121.656 120.400 0.032 0.000 2.339 51 D HA -0.052 4.588 4.640 -0.000 0.000 0.245 51 D C 0.090 176.401 176.300 0.018 0.000 1.115 51 D CA -0.403 53.617 54.000 0.034 0.000 0.917 51 D CB 0.903 41.738 40.800 0.058 0.000 1.192 51 D HN -0.196 nan 8.370 nan 0.000 0.428 52 Q N 1.607 121.416 119.800 0.015 0.000 2.271 52 Q HA 0.191 4.531 4.340 -0.000 0.000 0.273 52 Q C -2.162 173.839 176.000 0.000 0.000 1.051 52 Q CA -0.991 54.812 55.803 -0.001 0.000 0.901 52 Q CB 0.670 29.408 28.738 -0.000 0.000 1.174 52 Q HN 0.282 nan 8.270 nan 0.000 0.385 53 P HA 0.118 nan 4.420 nan 0.000 0.274 53 P C -0.967 176.319 177.300 -0.023 0.000 1.246 53 P CA -0.375 62.702 63.100 -0.038 0.000 0.795 53 P CB 0.913 32.572 31.700 -0.068 0.000 1.006 54 T N 1.338 115.887 114.554 -0.007 0.000 2.859 54 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 54 T C -0.077 174.663 174.700 0.068 0.000 1.005 54 T CA -0.503 61.626 62.100 0.047 0.000 1.025 54 T CB 0.867 69.803 68.868 0.113 0.000 0.977 54 T HN 0.340 nan 8.240 nan 0.000 0.458 55 Q N 2.351 122.186 119.800 0.059 0.000 3.064 55 Q HA 0.262 4.601 4.340 -0.000 0.000 0.258 55 Q C -2.395 173.679 176.000 0.122 0.000 0.972 55 Q CA -1.631 54.229 55.803 0.096 0.000 0.761 55 Q CB 1.348 30.059 28.738 -0.045 0.000 1.281 55 Q HN 0.496 nan 8.270 nan 0.000 0.455 56 P HA -0.012 nan 4.420 nan 0.000 0.274 56 P C -0.315 177.074 177.300 0.148 0.000 1.260 56 P CA 0.240 63.426 63.100 0.144 0.000 0.793 56 P CB 1.454 33.260 31.700 0.176 0.000 1.048 57 D N -1.108 119.359 120.400 0.112 0.000 3.001 57 D HA -0.083 4.557 4.640 -0.000 0.000 0.183 57 D C 1.488 177.828 176.300 0.067 0.000 1.502 57 D CA 0.055 54.118 54.000 0.105 0.000 1.490 57 D CB -0.199 40.667 40.800 0.110 0.000 1.274 57 D HN 0.071 nan 8.370 nan 0.000 0.269 58 V N 1.344 121.285 119.914 0.045 0.000 2.809 58 V HA 0.099 4.219 4.120 -0.000 0.000 0.256 58 V C 2.370 178.478 176.094 0.022 0.000 1.080 58 V CA 1.996 64.305 62.300 0.014 0.000 1.102 58 V CB -0.493 31.337 31.823 0.012 0.000 0.705 58 V HN 0.502 nan 8.190 nan 0.000 0.475 59 A N -2.050 120.808 122.820 0.063 0.000 2.218 59 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 59 A C 2.146 179.828 177.584 0.164 0.000 1.168 59 A CA 1.517 53.610 52.037 0.094 0.000 0.804 59 A CB -0.136 18.922 19.000 0.096 0.000 0.834 59 A HN 0.478 nan 8.150 nan 0.000 0.482 60 T N -2.525 112.136 114.554 0.179 0.000 3.010 60 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 60 T C -0.030 174.799 174.700 0.214 0.000 0.939 60 T CA 0.478 62.773 62.100 0.324 0.000 0.910 60 T CB 0.047 69.147 68.868 0.385 0.000 1.226 60 T HN 0.294 nan 8.240 nan 0.000 0.508 61 C N 5.225 124.551 119.300 0.044 0.000 2.136 61 C HA 0.699 5.159 4.460 -0.000 0.000 0.381 61 C C 0.475 175.326 174.990 -0.232 0.000 1.039 61 C CA -1.043 57.910 59.018 -0.109 0.000 1.491 61 C CB -2.033 25.639 27.740 -0.113 0.000 1.663 61 C HN 0.547 nan 8.230 nan 0.000 0.470 62 R N -0.391 119.893 120.500 -0.360 0.000 2.795 62 R HA 0.653 4.993 4.340 -0.000 0.000 0.268 62 R C -1.498 174.418 176.300 -0.640 0.000 1.041 62 R CA -0.803 55.008 56.100 -0.483 0.000 0.927 62 R CB 0.691 30.764 30.300 -0.380 0.000 1.235 62 R HN 0.086 nan 8.270 nan 0.000 0.463 63 F N 1.479 121.217 119.950 -0.353 0.000 2.444 63 F HA 0.321 4.848 4.527 -0.000 0.000 0.360 63 F C -0.504 175.101 175.800 -0.324 0.000 1.106 63 F CA -0.132 57.705 58.000 -0.272 0.000 1.170 63 F CB 0.417 39.332 39.000 -0.141 0.000 1.113 63 F HN 0.267 nan 8.300 nan 0.000 0.521 64 Y N 1.309 121.730 120.300 0.202 0.000 2.328 64 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 64 Y C 0.483 176.450 175.900 0.111 0.000 1.008 64 Y CA -0.983 57.194 58.100 0.128 0.000 1.129 64 Y CB 1.305 39.823 38.460 0.097 0.000 1.185 64 Y HN 0.371 nan 8.280 nan 0.000 0.476 65 T N 5.657 120.343 114.554 0.221 0.000 2.753 65 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 65 T C 0.358 175.120 174.700 0.103 0.000 0.981 65 T CA -0.640 61.531 62.100 0.118 0.000 0.956 65 T CB -0.005 68.903 68.868 0.067 0.000 0.936 65 T HN 0.375 nan 8.240 nan 0.000 0.463 66 L N 1.820 123.083 121.223 0.067 0.000 2.475 66 L HA 0.300 4.640 4.340 -0.000 0.000 0.250 66 L C 1.280 178.196 176.870 0.075 0.000 1.224 66 L CA -0.956 53.924 54.840 0.067 0.000 0.821 66 L CB 0.250 42.320 42.059 0.020 0.000 1.141 66 L HN 0.469 nan 8.230 nan 0.000 0.494 67 E N 0.529 120.796 120.200 0.111 0.000 2.437 67 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 67 E C -0.451 176.211 176.600 0.103 0.000 1.030 67 E CA 0.070 56.528 56.400 0.098 0.000 0.934 67 E CB 0.808 30.569 29.700 0.101 0.000 0.943 67 E HN 0.465 nan 8.360 nan 0.000 0.444 68 S N 0.490 116.227 115.700 0.061 0.000 2.669 68 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 68 S C -0.111 174.507 174.600 0.030 0.000 1.225 68 S CA -0.742 57.481 58.200 0.038 0.000 0.991 68 S CB 1.446 64.659 63.200 0.020 0.000 0.987 68 S HN 0.280 nan 8.310 nan 0.000 0.552 69 V N 1.886 121.784 119.914 -0.027 0.000 3.007 69 V HA 0.453 4.573 4.120 -0.000 0.000 0.311 69 V C -1.079 175.010 176.094 -0.008 0.000 1.120 69 V CA -0.724 61.534 62.300 -0.070 0.000 0.980 69 V CB 2.180 33.784 31.823 -0.366 0.000 1.033 69 V HN 0.750 nan 8.190 nan 0.000 0.429 70 M N 3.336 123.025 119.600 0.148 0.000 2.238 70 M HA 0.317 4.797 4.480 -0.000 0.000 0.350 70 M C -1.032 175.547 176.300 0.465 0.000 1.138 70 M CA -0.261 55.194 55.300 0.259 0.000 1.040 70 M CB 1.534 34.299 32.600 0.275 0.000 1.639 70 M HN 0.775 nan 8.290 nan 0.000 0.451 71 W N 5.576 127.019 121.300 0.238 0.000 2.322 71 W HA 0.376 5.036 4.660 -0.000 0.000 0.307 71 W C -0.891 175.812 176.519 0.306 0.000 1.220 71 W CA -0.439 57.142 57.345 0.394 0.000 1.210 71 W CB 0.641 30.284 29.460 0.305 0.000 1.223 71 W HN 0.610 nan 8.180 nan 0.000 0.511 72 Q N 4.018 124.187 119.800 0.615 0.000 2.458 72 Q HA 0.179 4.519 4.340 -0.000 0.000 0.282 72 Q C 0.818 176.947 176.000 0.214 0.000 1.106 72 Q CA -0.826 55.144 55.803 0.278 0.000 0.814 72 Q CB 1.818 30.697 28.738 0.235 0.000 1.425 72 Q HN 0.541 nan 8.270 nan 0.000 0.437 73 Q N -0.118 119.724 119.800 0.069 0.000 2.541 73 Q HA -0.040 4.300 4.340 -0.000 0.000 0.215 73 Q C 0.809 176.855 176.000 0.076 0.000 0.977 73 Q CA 1.274 57.090 55.803 0.022 0.000 0.934 73 Q CB -0.119 28.565 28.738 -0.090 0.000 0.988 73 Q HN 0.621 nan 8.270 nan 0.000 0.521 74 S N -0.981 114.783 115.700 0.106 0.000 2.632 74 S HA 0.141 4.611 4.470 -0.000 0.000 0.237 74 S C 0.484 175.116 174.600 0.053 0.000 1.037 74 S CA -0.593 57.646 58.200 0.066 0.000 1.009 74 S CB 0.504 63.727 63.200 0.037 0.000 0.974 74 S HN 0.080 nan 8.310 nan 0.000 0.544 75 S N 4.401 120.168 115.700 0.111 0.000 2.525 75 S HA 0.197 4.667 4.470 -0.000 0.000 0.285 75 S C -1.769 172.734 174.600 -0.162 0.000 1.283 75 S CA -0.540 57.618 58.200 -0.071 0.000 1.072 75 S CB 0.705 63.900 63.200 -0.009 0.000 0.867 75 S HN 0.286 nan 8.310 nan 0.000 0.492 76 P HA 0.243 nan 4.420 nan 0.000 0.226 76 P C 0.622 177.781 177.300 -0.235 0.000 1.161 76 P CA 0.555 63.546 63.100 -0.181 0.000 0.804 76 P CB 0.181 31.823 31.700 -0.097 0.000 0.829 77 G N -2.254 106.253 108.800 -0.487 0.000 2.361 77 G HA2 0.259 4.219 3.960 -0.000 0.000 0.305 77 G HA3 0.259 4.219 3.960 -0.000 0.000 0.305 77 G C -2.071 172.587 174.900 -0.403 0.000 1.367 77 G CA -0.972 43.928 45.100 -0.334 0.000 0.951 77 G HN -0.080 nan 8.290 nan 0.000 0.615 78 W N -1.220 120.222 121.300 0.238 0.000 3.032 78 W HA 0.701 5.361 4.660 -0.000 0.000 0.341 78 W C -1.020 175.529 176.519 0.050 0.000 1.202 78 W CA -0.728 56.537 57.345 -0.133 0.000 1.132 78 W CB 2.386 31.606 29.460 -0.400 0.000 1.465 78 W HN 1.028 nan 8.180 nan 0.000 0.576 79 W N 0.732 121.878 121.300 -0.256 0.000 3.363 79 W HA 0.696 5.356 4.660 -0.000 0.000 0.306 79 W C -2.347 174.106 176.519 -0.110 0.000 1.253 79 W CA -1.750 55.587 57.345 -0.012 0.000 1.195 79 W CB 0.611 29.988 29.460 -0.138 0.000 1.366 79 W HN 0.375 nan 8.180 nan 0.000 0.551 80 W N 2.700 124.167 121.300 0.278 0.000 3.032 80 W HA 0.488 5.148 4.660 -0.000 0.000 0.335 80 W C -0.643 175.852 176.519 -0.039 0.000 1.154 80 W CA -1.332 56.009 57.345 -0.007 0.000 1.204 80 W CB 2.897 32.268 29.460 -0.147 0.000 1.416 80 W HN 0.185 nan 8.180 nan 0.000 0.521 81 K N 1.926 122.322 120.400 -0.005 0.000 2.206 81 K HA 0.531 4.851 4.320 -0.000 0.000 0.264 81 K C -1.164 175.071 176.600 -0.608 0.000 0.967 81 K CA -0.733 55.452 56.287 -0.171 0.000 0.844 81 K CB 1.722 34.212 32.500 -0.017 0.000 1.099 81 K HN 0.141 nan 8.250 nan 0.000 0.441 82 F N 2.711 122.377 119.950 -0.473 0.000 2.450 82 F HA 0.272 4.799 4.527 -0.000 0.000 0.332 82 F C -1.448 174.132 175.800 -0.366 0.000 1.093 82 F CA -2.334 55.322 58.000 -0.574 0.000 1.003 82 F CB 1.494 39.743 39.000 -1.252 0.000 1.151 82 F HN 0.417 nan 8.300 nan 0.000 0.474 83 P HA -0.097 nan 4.420 nan 0.000 0.225 83 P C 0.997 178.308 177.300 0.019 0.000 1.156 83 P CA 0.938 64.137 63.100 0.166 0.000 0.787 83 P CB 0.253 32.102 31.700 0.248 0.000 0.802 84 D N 0.751 121.110 120.400 -0.068 0.000 2.192 84 D HA -0.262 4.377 4.640 -0.000 0.000 0.189 84 D C 1.965 178.203 176.300 -0.103 0.000 1.007 84 D CA 2.105 56.079 54.000 -0.045 0.000 0.859 84 D CB -0.762 40.018 40.800 -0.033 0.000 0.936 84 D HN 0.033 nan 8.370 nan 0.000 0.447 85 A N -0.558 122.061 122.820 -0.334 0.000 2.084 85 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 85 A C 2.133 179.646 177.584 -0.118 0.000 1.161 85 A CA 1.149 53.002 52.037 -0.306 0.000 0.653 85 A CB -0.517 18.064 19.000 -0.698 0.000 0.802 85 A HN 0.430 nan 8.150 nan 0.000 0.457 86 L N 0.069 121.282 121.223 -0.016 0.000 2.640 86 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 86 L C 2.122 179.096 176.870 0.173 0.000 1.123 86 L CA 0.617 55.519 54.840 0.104 0.000 0.900 86 L CB 0.061 42.240 42.059 0.200 0.000 1.146 86 L HN 0.460 nan 8.230 nan 0.000 0.484 87 S N -1.171 114.606 115.700 0.128 0.000 2.493 87 S HA -0.133 4.337 4.470 -0.000 0.000 0.243 87 S C 1.388 176.055 174.600 0.111 0.000 0.991 87 S CA 0.941 59.219 58.200 0.131 0.000 0.957 87 S CB -0.229 63.109 63.200 0.231 0.000 0.756 87 S HN 0.493 nan 8.310 nan 0.000 0.521 88 N N 0.015 118.754 118.700 0.065 0.000 2.170 88 N HA 0.235 4.975 4.740 -0.000 0.000 0.222 88 N C -0.697 174.815 175.510 0.003 0.000 1.218 88 N CA -0.047 53.028 53.050 0.043 0.000 0.889 88 N CB 0.365 38.876 38.487 0.039 0.000 1.083 88 N HN 0.343 nan 8.380 nan 0.000 0.520 89 M N 1.347 120.905 119.600 -0.071 0.000 2.108 89 M HA 0.223 4.703 4.480 -0.000 0.000 0.347 89 M C 1.477 177.678 176.300 -0.166 0.000 1.326 89 M CA -0.041 55.117 55.300 -0.238 0.000 1.126 89 M CB -0.397 31.756 32.600 -0.746 0.000 1.606 89 M HN 0.135 nan 8.290 nan 0.000 0.462 90 G N 3.909 112.731 108.800 0.037 0.000 2.648 90 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.357 90 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.357 90 G C 0.893 175.876 174.900 0.137 0.000 1.342 90 G CA 0.559 45.746 45.100 0.145 0.000 0.978 90 G HN 0.698 nan 8.290 nan 0.000 0.532 91 L N -0.365 120.981 121.223 0.205 0.000 2.376 91 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 91 L C 2.559 179.524 176.870 0.157 0.000 1.133 91 L CA 1.049 55.983 54.840 0.157 0.000 0.816 91 L CB -0.319 41.831 42.059 0.151 0.000 0.933 91 L HN 0.459 nan 8.230 nan 0.000 0.449 92 F N 0.781 120.795 119.950 0.107 0.000 2.146 92 F HA -0.086 4.440 4.527 -0.000 0.000 0.298 92 F C 2.195 178.010 175.800 0.027 0.000 1.096 92 F CA 1.525 59.590 58.000 0.109 0.000 1.275 92 F CB -0.527 38.533 39.000 0.099 0.000 1.008 92 F HN -0.019 nan 8.300 nan 0.000 0.480 93 G N -0.460 108.345 108.800 0.008 0.000 2.402 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 93 G C 1.487 176.356 174.900 -0.051 0.000 1.162 93 G CA 0.452 45.523 45.100 -0.049 0.000 0.777 93 G HN 0.307 nan 8.290 nan 0.000 0.539 94 Q N 0.644 120.443 119.800 -0.001 0.000 2.170 94 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 94 Q C 2.358 178.369 176.000 0.018 0.000 0.976 94 Q CA 0.723 56.564 55.803 0.062 0.000 0.858 94 Q CB -0.371 28.418 28.738 0.084 0.000 0.907 94 Q HN 0.486 nan 8.270 nan 0.000 0.433 95 N N 0.030 118.611 118.700 -0.198 0.000 2.270 95 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 95 N C 1.803 177.058 175.510 -0.425 0.000 1.016 95 N CA 0.701 53.488 53.050 -0.439 0.000 0.870 95 N CB -0.056 37.820 38.487 -1.020 0.000 0.979 95 N HN 0.283 nan 8.380 nan 0.000 0.431 96 M N 0.968 120.322 119.600 -0.410 0.000 2.159 96 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 96 M C 1.984 178.238 176.300 -0.075 0.000 1.063 96 M CA 1.478 56.594 55.300 -0.306 0.000 1.110 96 M CB -0.088 32.211 32.600 -0.502 0.000 1.374 96 M HN 0.136 nan 8.290 nan 0.000 0.411 97 Q N -1.039 118.786 119.800 0.043 0.000 2.049 97 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 97 Q C 1.511 177.460 176.000 -0.085 0.000 0.971 97 Q CA 1.441 57.309 55.803 0.109 0.000 0.833 97 Q CB -0.128 28.601 28.738 -0.015 0.000 0.896 97 Q HN 0.550 nan 8.270 nan 0.000 0.434 98 Y N -0.532 119.677 120.300 -0.151 0.000 2.583 98 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 98 Y C 0.121 175.786 175.900 -0.391 0.000 1.157 98 Y CA 0.462 58.383 58.100 -0.299 0.000 1.315 98 Y CB 0.264 38.453 38.460 -0.451 0.000 1.021 98 Y HN 0.133 nan 8.280 nan 0.000 0.536 99 H N -2.479 116.666 119.070 0.125 0.000 2.495 99 H HA 0.098 4.654 4.556 -0.000 0.000 0.348 99 H C 0.234 175.689 175.328 0.211 0.000 1.113 99 H CA -0.854 55.286 56.048 0.154 0.000 1.195 99 H CB 1.018 30.862 29.762 0.136 0.000 1.521 99 H HN -0.065 nan 8.280 nan 0.000 0.509 100 Y N 3.045 123.479 120.300 0.223 0.000 2.145 100 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 100 Y C -0.364 175.629 175.900 0.155 0.000 1.145 100 Y CA 1.426 59.622 58.100 0.159 0.000 1.148 100 Y CB -0.014 38.522 38.460 0.126 0.000 0.981 100 Y HN 0.413 nan 8.280 nan 0.000 0.507 101 L N -0.491 120.719 121.223 -0.021 0.000 2.319 101 L HA 0.733 5.073 4.340 -0.000 0.000 0.267 101 L C 0.055 176.912 176.870 -0.022 0.000 1.011 101 L CA -0.469 54.265 54.840 -0.177 0.000 0.818 101 L CB 2.157 44.031 42.059 -0.309 0.000 1.316 101 L HN 0.155 nan 8.230 nan 0.000 0.432 102 G N 0.962 109.704 108.800 -0.096 0.000 2.547 102 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 102 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 102 G C -2.166 172.566 174.900 -0.279 0.000 1.471 102 G CA -0.676 44.301 45.100 -0.206 0.000 0.798 102 G HN 0.703 nan 8.290 nan 0.000 0.504 103 R N -0.363 119.868 120.500 -0.449 0.000 2.680 103 R HA 0.855 5.195 4.340 -0.000 0.000 0.269 103 R C -1.405 174.636 176.300 -0.432 0.000 1.026 103 R CA -0.243 55.540 56.100 -0.528 0.000 0.889 103 R CB 1.654 31.372 30.300 -0.971 0.000 1.241 103 R HN 1.982 nan 8.270 nan 0.000 0.463 104 A N 1.056 123.710 122.820 -0.276 0.000 2.586 104 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 104 A C -1.217 176.172 177.584 -0.325 0.000 1.062 104 A CA -0.324 51.512 52.037 -0.336 0.000 0.666 104 A CB 1.352 20.157 19.000 -0.325 0.000 1.281 104 A HN 0.987 nan 8.150 nan 0.000 0.421 105 G N -1.246 107.251 108.800 -0.504 0.000 2.667 105 G HA2 0.720 4.680 3.960 -0.000 0.000 0.310 105 G HA3 0.720 4.680 3.960 -0.000 0.000 0.310 105 G C -1.479 172.992 174.900 -0.715 0.000 1.259 105 G CA -0.619 44.239 45.100 -0.403 0.000 1.019 105 G HN 0.749 nan 8.290 nan 0.000 0.496 106 Y N -1.803 118.350 120.300 -0.244 0.000 2.571 106 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 106 Y C -0.008 175.714 175.900 -0.295 0.000 1.076 106 Y CA -0.840 57.111 58.100 -0.249 0.000 1.029 106 Y CB 2.519 40.864 38.460 -0.192 0.000 1.308 106 Y HN 0.442 nan 8.280 nan 0.000 0.461 107 T N 3.746 118.250 114.554 -0.082 0.000 2.756 107 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 107 T C -0.595 174.145 174.700 0.067 0.000 0.985 107 T CA -0.352 61.712 62.100 -0.060 0.000 0.955 107 T CB 0.088 68.948 68.868 -0.014 0.000 0.930 107 T HN 0.319 nan 8.240 nan 0.000 0.451 108 I N 3.382 123.948 120.570 -0.007 0.000 2.354 108 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 108 I C -0.221 175.924 176.117 0.047 0.000 0.989 108 I CA -0.642 60.641 61.300 -0.029 0.000 1.188 108 I CB 1.059 38.962 38.000 -0.161 0.000 1.342 108 I HN 0.605 nan 8.210 nan 0.000 0.457 109 H N 5.899 124.923 119.070 -0.076 0.000 2.860 109 H HA 0.520 5.076 4.556 -0.000 0.000 0.312 109 H C -1.441 173.806 175.328 -0.135 0.000 0.995 109 H CA -0.517 55.463 56.048 -0.113 0.000 1.311 109 H CB 1.079 30.728 29.762 -0.189 0.000 1.478 109 H HN 0.266 nan 8.280 nan 0.000 0.508 110 V N 6.038 125.728 119.914 -0.374 0.000 2.432 110 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 110 V C -0.160 175.679 176.094 -0.425 0.000 1.043 110 V CA -0.391 61.708 62.300 -0.337 0.000 0.925 110 V CB 1.216 32.908 31.823 -0.218 0.000 0.985 110 V HN 0.794 nan 8.190 nan 0.000 0.466 111 Q N 3.021 122.627 119.800 -0.324 0.000 2.274 111 Q HA 0.711 5.050 4.340 -0.000 0.000 0.260 111 Q C -0.689 175.246 176.000 -0.107 0.000 0.974 111 Q CA -0.351 55.309 55.803 -0.239 0.000 0.876 111 Q CB 2.236 30.868 28.738 -0.177 0.000 1.297 111 Q HN 0.753 nan 8.270 nan 0.000 0.446 112 C N 3.820 123.093 119.300 -0.044 0.000 3.146 112 C HA 0.310 4.770 4.460 -0.000 0.000 0.382 112 C C -1.713 173.316 174.990 0.064 0.000 1.060 112 C CA -0.802 58.240 59.018 0.039 0.000 1.304 112 C CB -0.227 27.573 27.740 0.099 0.000 1.699 112 C HN 0.988 nan 8.230 nan 0.000 0.532 113 N N 3.943 122.665 118.700 0.036 0.000 2.443 113 N HA 0.779 5.519 4.740 -0.000 0.000 0.295 113 N C -0.033 175.462 175.510 -0.025 0.000 1.076 113 N CA -0.007 53.054 53.050 0.018 0.000 0.919 113 N CB 2.301 40.790 38.487 0.003 0.000 1.176 113 N HN 0.752 nan 8.380 nan 0.000 0.487 114 A N 1.222 124.007 122.820 -0.059 0.000 3.671 114 A HA 0.599 4.919 4.320 -0.000 0.000 0.178 114 A C 0.785 178.255 177.584 -0.191 0.000 0.921 114 A CA 0.482 52.373 52.037 -0.242 0.000 1.117 114 A CB -0.136 18.750 19.000 -0.190 0.000 1.632 114 A HN 0.774 nan 8.150 nan 0.000 0.722 115 S N -2.826 112.835 115.700 -0.065 0.000 2.692 115 S HA 0.309 4.779 4.470 -0.000 0.000 0.269 115 S C 0.688 175.410 174.600 0.202 0.000 1.080 115 S CA 0.974 59.257 58.200 0.138 0.000 1.058 115 S CB 0.451 63.833 63.200 0.303 0.000 0.982 115 S HN 0.698 nan 8.310 nan 0.000 0.534 116 K N -1.038 119.465 120.400 0.172 0.000 3.368 116 K HA -0.094 4.225 4.320 -0.000 0.000 0.303 116 K C 0.088 176.590 176.600 -0.164 0.000 0.749 116 K CA 1.042 57.315 56.287 -0.022 0.000 1.300 116 K CB -1.487 30.953 32.500 -0.100 0.000 1.134 116 K HN 0.397 nan 8.250 nan 0.000 0.634 117 F N 0.988 121.017 119.950 0.132 0.000 2.731 117 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 117 F C 1.099 176.908 175.800 0.014 0.000 1.106 117 F CA -0.088 57.946 58.000 0.057 0.000 1.329 117 F CB 0.233 39.244 39.000 0.018 0.000 1.100 117 F HN 0.024 nan 8.300 nan 0.000 0.592 118 H N 0.419 119.589 119.070 0.167 0.000 2.508 118 H HA 0.498 5.054 4.556 -0.000 0.000 0.358 118 H C -0.147 175.222 175.328 0.067 0.000 1.212 118 H CA -0.427 55.694 56.048 0.122 0.000 1.356 118 H CB 0.664 30.465 29.762 0.065 0.000 1.525 118 H HN 0.094 nan 8.280 nan 0.000 0.578 119 Q N -0.064 119.836 119.800 0.165 0.000 2.482 119 Q HA 0.692 5.032 4.340 -0.000 0.000 0.286 119 Q C -1.017 175.030 176.000 0.077 0.000 1.007 119 Q CA -1.275 54.591 55.803 0.105 0.000 0.801 119 Q CB 3.013 31.791 28.738 0.067 0.000 1.455 119 Q HN 0.910 nan 8.270 nan 0.000 0.398 120 G N -0.589 108.312 108.800 0.167 0.000 2.350 120 G HA2 0.378 4.338 3.960 -0.000 0.000 0.305 120 G HA3 0.378 4.338 3.960 -0.000 0.000 0.305 120 G C -1.919 173.278 174.900 0.495 0.000 1.479 120 G CA -0.147 45.146 45.100 0.321 0.000 0.949 120 G HN 1.059 nan 8.290 nan 0.000 0.651 121 C N 0.995 120.668 119.300 0.622 0.000 2.716 121 C HA 0.727 5.187 4.460 -0.000 0.000 0.366 121 C C -0.601 174.701 174.990 0.520 0.000 1.073 121 C CA -0.652 58.663 59.018 0.494 0.000 1.260 121 C CB -0.201 27.728 27.740 0.315 0.000 1.755 121 C HN 0.824 nan 8.230 nan 0.000 0.475 122 L N 5.060 126.522 121.223 0.398 0.000 2.334 122 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 122 L C -0.286 176.749 176.870 0.275 0.000 1.036 122 L CA -0.770 54.218 54.840 0.248 0.000 0.807 122 L CB 1.495 43.538 42.059 -0.026 0.000 1.231 122 L HN 0.545 nan 8.230 nan 0.000 0.438 123 L N 3.272 124.542 121.223 0.079 0.000 2.289 123 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 123 L C -0.686 176.055 176.870 -0.214 0.000 1.049 123 L CA -0.105 54.425 54.840 -0.518 0.000 0.804 123 L CB 1.604 43.340 42.059 -0.538 0.000 1.195 123 L HN 0.264 nan 8.230 nan 0.000 0.428 124 V N 6.297 126.058 119.914 -0.255 0.000 2.376 124 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 124 V C -0.427 175.624 176.094 -0.071 0.000 1.015 124 V CA -0.518 61.735 62.300 -0.079 0.000 0.834 124 V CB 1.471 33.255 31.823 -0.064 0.000 1.001 124 V HN 0.632 nan 8.190 nan 0.000 0.428 125 V N 1.966 121.883 119.914 0.005 0.000 2.914 125 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 125 V C -0.380 175.760 176.094 0.075 0.000 1.084 125 V CA -0.718 61.604 62.300 0.037 0.000 0.963 125 V CB 2.097 33.947 31.823 0.044 0.000 1.025 125 V HN 0.776 nan 8.190 nan 0.000 0.432 126 C N 2.324 121.652 119.300 0.046 0.000 2.316 126 C HA 0.646 5.106 4.460 -0.000 0.000 0.324 126 C C 0.106 175.076 174.990 -0.033 0.000 1.226 126 C CA -0.552 58.513 59.018 0.079 0.000 1.450 126 C CB 0.669 28.350 27.740 -0.099 0.000 2.123 126 C HN 0.675 nan 8.230 nan 0.000 0.454 127 V N 6.828 126.692 119.914 -0.084 0.000 2.318 127 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 127 V C -1.881 174.082 176.094 -0.219 0.000 1.030 127 V CA -1.335 60.656 62.300 -0.515 0.000 0.844 127 V CB 0.905 32.353 31.823 -0.625 0.000 1.015 127 V HN 0.687 nan 8.190 nan 0.000 0.460 128 P HA 0.130 nan 4.420 nan 0.000 0.271 128 P C 0.012 177.310 177.300 -0.003 0.000 1.216 128 P CA 0.128 63.251 63.100 0.039 0.000 0.776 128 P CB 0.628 32.381 31.700 0.089 0.000 0.881 129 E N 1.046 121.276 120.200 0.049 0.000 2.273 129 E HA -0.183 4.167 4.350 -0.000 0.000 0.177 129 E C -0.429 176.181 176.600 0.018 0.000 1.511 129 E CA 0.646 57.089 56.400 0.073 0.000 0.675 129 E CB -1.603 28.158 29.700 0.101 0.000 1.094 129 E HN 0.515 nan 8.360 nan 0.000 0.348 130 A N 3.537 126.346 122.820 -0.019 0.000 3.157 130 A HA 0.195 4.515 4.320 -0.000 0.000 0.276 130 A C 0.317 177.868 177.584 -0.054 0.000 1.524 130 A CA -0.283 51.713 52.037 -0.069 0.000 1.236 130 A CB 0.114 19.037 19.000 -0.128 0.000 1.173 130 A HN 0.369 nan 8.150 nan 0.000 0.595 131 E N 0.923 121.115 120.200 -0.013 0.000 2.465 131 E HA 0.174 4.524 4.350 -0.000 0.000 0.260 131 E C -0.302 176.275 176.600 -0.037 0.000 0.980 131 E CA 0.657 57.053 56.400 -0.008 0.000 0.927 131 E CB 0.400 30.106 29.700 0.010 0.000 0.934 131 E HN 0.630 nan 8.360 nan 0.000 0.459 132 M N 1.446 121.017 119.600 -0.047 0.000 2.578 132 M HA 0.359 4.839 4.480 -0.000 0.000 0.321 132 M C 0.276 176.559 176.300 -0.029 0.000 1.182 132 M CA -0.500 54.759 55.300 -0.068 0.000 0.965 132 M CB 2.107 34.627 32.600 -0.133 0.000 1.694 132 M HN 0.470 nan 8.290 nan 0.000 0.461 133 G N 0.393 109.178 108.800 -0.025 0.000 2.448 133 G HA2 0.421 4.381 3.960 -0.000 0.000 0.285 133 G HA3 0.421 4.381 3.960 -0.000 0.000 0.285 133 G C -0.997 173.906 174.900 0.005 0.000 1.176 133 G CA -0.439 44.658 45.100 -0.005 0.000 0.852 133 G HN 0.833 nan 8.290 nan 0.000 0.530 134 C N 1.247 120.553 119.300 0.010 0.000 2.534 134 C HA 0.556 5.016 4.460 -0.000 0.000 0.385 134 C C 2.050 177.050 174.990 0.017 0.000 1.264 134 C CA 0.237 59.265 59.018 0.016 0.000 2.342 134 C CB 0.671 28.419 27.740 0.014 0.000 2.564 134 C HN 0.931 nan 8.230 nan 0.000 0.603 135 A N 2.362 125.195 122.820 0.021 0.000 1.930 135 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 135 A C 1.271 178.863 177.584 0.014 0.000 1.175 135 A CA 1.926 53.975 52.037 0.020 0.000 0.627 135 A CB -0.764 18.249 19.000 0.023 0.000 0.815 135 A HN 1.088 nan 8.150 nan 0.000 0.443 136 T N -1.411 113.150 114.554 0.012 0.000 2.743 136 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 136 T C 0.912 175.617 174.700 0.008 0.000 0.972 136 T CA -0.606 61.499 62.100 0.009 0.000 0.967 136 T CB 0.571 69.443 68.868 0.007 0.000 0.926 136 T HN 0.222 nan 8.240 nan 0.000 0.459 137 L N 3.202 124.429 121.223 0.007 0.000 2.137 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 137 L C 2.750 179.624 176.870 0.006 0.000 1.085 137 L CA 1.738 56.581 54.840 0.006 0.000 0.760 137 L CB -0.759 41.304 42.059 0.005 0.000 0.893 137 L HN 0.827 nan 8.230 nan 0.000 0.434 138 A N -1.210 121.613 122.820 0.005 0.000 2.307 138 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 138 A C 0.566 178.153 177.584 0.005 0.000 1.228 138 A CA -0.007 52.033 52.037 0.005 0.000 0.857 138 A CB -0.275 18.727 19.000 0.004 0.000 0.897 138 A HN 0.346 nan 8.150 nan 0.000 0.495 139 N N 0.489 119.193 118.700 0.006 0.000 2.545 139 N HA 0.385 5.125 4.740 -0.000 0.000 0.289 139 N C -0.850 174.665 175.510 0.008 0.000 1.279 139 N CA -0.543 52.511 53.050 0.006 0.000 0.824 139 N CB 1.154 39.645 38.487 0.007 0.000 1.395 139 N HN 0.426 nan 8.380 nan 0.000 0.526 140 K N 0.107 120.512 120.400 0.009 0.000 2.207 140 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 140 K C -2.741 173.868 176.600 0.014 0.000 0.941 140 K CA -1.501 54.793 56.287 0.011 0.000 0.825 140 K CB 1.787 34.294 32.500 0.011 0.000 1.119 140 K HN 0.230 nan 8.250 nan 0.000 0.430 141 P HA -0.043 nan 4.420 nan 0.000 0.271 141 P C -0.930 176.384 177.300 0.024 0.000 1.233 141 P CA -0.020 63.096 63.100 0.026 0.000 0.789 141 P CB 0.517 32.240 31.700 0.037 0.000 0.951 142 D N 0.373 120.786 120.400 0.022 0.000 2.229 142 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 142 D C -2.095 174.218 176.300 0.022 0.000 1.027 142 D CA -2.003 52.007 54.000 0.016 0.000 0.923 142 D CB 0.878 41.681 40.800 0.006 0.000 1.174 142 D HN -0.006 nan 8.370 nan 0.000 0.443 143 P HA -0.248 nan 4.420 nan 0.000 0.222 143 P C 1.106 178.416 177.300 0.016 0.000 1.157 143 P CA 2.020 65.134 63.100 0.023 0.000 0.905 143 P CB 0.201 31.908 31.700 0.011 0.000 0.792 144 K N -1.321 119.077 120.400 -0.002 0.000 2.228 144 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 144 K C 2.067 178.649 176.600 -0.029 0.000 1.051 144 K CA 1.008 57.280 56.287 -0.025 0.000 0.960 144 K CB -0.587 31.891 32.500 -0.037 0.000 0.743 144 K HN 0.026 nan 8.250 nan 0.000 0.458 145 S N 0.431 116.133 115.700 0.003 0.000 2.428 145 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 145 S C 1.632 176.302 174.600 0.118 0.000 1.014 145 S CA 0.660 58.875 58.200 0.024 0.000 0.957 145 S CB -0.065 63.161 63.200 0.043 0.000 0.784 145 S HN 0.155 nan 8.310 nan 0.000 0.499 146 L N 0.079 121.376 121.223 0.122 0.000 2.068 146 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 146 L C 1.016 178.024 176.870 0.230 0.000 1.076 146 L CA 0.625 55.590 54.840 0.209 0.000 0.753 146 L CB 0.034 42.165 42.059 0.120 0.000 0.910 146 L HN 0.164 nan 8.230 nan 0.000 0.439 147 S N -1.185 114.557 115.700 0.071 0.000 2.614 147 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 147 S C -0.338 174.215 174.600 -0.078 0.000 1.161 147 S CA -0.662 57.534 58.200 -0.006 0.000 0.969 147 S CB 1.393 64.609 63.200 0.026 0.000 1.059 147 S HN -0.061 nan 8.310 nan 0.000 0.482 148 K N 3.185 123.486 120.400 -0.165 0.000 2.577 148 K HA 0.476 4.796 4.320 -0.000 0.000 0.210 148 K C 1.198 177.736 176.600 -0.103 0.000 1.048 148 K CA 0.741 56.940 56.287 -0.147 0.000 1.188 148 K CB -0.124 32.246 32.500 -0.218 0.000 0.910 148 K HN 0.974 nan 8.250 nan 0.000 0.483 149 G N 1.615 110.372 108.800 -0.071 0.000 2.536 149 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.280 149 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.280 149 G C 0.706 175.600 174.900 -0.010 0.000 1.152 149 G CA 0.368 45.447 45.100 -0.035 0.000 0.970 149 G HN 0.491 nan 8.290 nan 0.000 0.549 150 E N 0.232 120.449 120.200 0.027 0.000 2.511 150 E HA 0.246 4.595 4.350 -0.000 0.000 0.196 150 E C 0.576 177.281 176.600 0.174 0.000 1.066 150 E CA 0.197 56.664 56.400 0.112 0.000 0.871 150 E CB 0.045 29.791 29.700 0.076 0.000 0.863 150 E HN 0.409 nan 8.360 nan 0.000 0.520 151 I N 2.133 122.713 120.570 0.016 0.000 2.315 151 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 151 I C 0.214 176.111 176.117 -0.366 0.000 1.006 151 I CA -0.441 60.803 61.300 -0.092 0.000 1.265 151 I CB 1.431 39.368 38.000 -0.105 0.000 1.387 151 I HN 0.096 nan 8.210 nan 0.000 0.475 152 A N 6.653 129.101 122.820 -0.619 0.000 2.498 152 A HA 0.234 4.554 4.320 -0.000 0.000 0.239 152 A C 0.285 177.363 177.584 -0.843 0.000 1.068 152 A CA -0.068 51.241 52.037 -1.213 0.000 0.766 152 A CB -0.041 18.142 19.000 -1.362 0.000 1.003 152 A HN 0.790 nan 8.150 nan 0.000 0.497 153 N N 0.424 118.426 118.700 -1.163 0.000 2.476 153 N HA 0.638 5.378 4.740 -0.000 0.000 0.276 153 N C -0.724 174.113 175.510 -1.121 0.000 1.204 153 N CA -0.222 52.081 53.050 -1.245 0.000 0.974 153 N CB 1.135 38.386 38.487 -2.059 0.000 1.204 153 N HN 0.664 nan 8.380 nan 0.000 0.543 154 M N 0.813 119.886 119.600 -0.877 0.000 2.530 154 M HA 0.417 4.897 4.480 -0.000 0.000 0.307 154 M C -0.997 175.093 176.300 -0.351 0.000 1.161 154 M CA -0.710 54.243 55.300 -0.578 0.000 0.903 154 M CB 1.758 34.109 32.600 -0.415 0.000 1.711 154 M HN 0.290 nan 8.290 nan 0.000 0.451 155 F N 0.708 120.612 119.950 -0.077 0.000 2.362 155 F HA 0.442 4.969 4.527 -0.000 0.000 0.311 155 F C 0.526 176.277 175.800 -0.082 0.000 1.161 155 F CA -0.121 57.907 58.000 0.046 0.000 1.085 155 F CB 0.758 39.767 39.000 0.015 0.000 1.311 155 F HN 0.486 nan 8.300 nan 0.000 0.524 156 E N -1.205 119.100 120.200 0.175 0.000 2.369 156 E HA 0.312 4.661 4.350 -0.000 0.000 0.270 156 E C -0.803 175.812 176.600 0.025 0.000 0.909 156 E CA -0.547 55.882 56.400 0.048 0.000 0.775 156 E CB 1.832 31.555 29.700 0.039 0.000 1.270 156 E HN 0.469 nan 8.360 nan 0.000 0.445 157 S N 0.627 116.322 115.700 -0.010 0.000 2.618 157 S HA 0.121 4.591 4.470 -0.000 0.000 0.242 157 S C -0.199 174.391 174.600 -0.017 0.000 0.972 157 S CA -0.483 57.702 58.200 -0.025 0.000 1.004 157 S CB -0.421 62.760 63.200 -0.033 0.000 0.778 157 S HN 0.441 nan 8.310 nan 0.000 0.459 158 Q N -0.677 119.121 119.800 -0.004 0.000 2.578 158 Q HA 0.452 4.792 4.340 -0.000 0.000 0.284 158 Q C -1.847 174.158 176.000 0.008 0.000 0.960 158 Q CA -1.131 54.670 55.803 -0.002 0.000 0.809 158 Q CB -0.069 28.666 28.738 -0.004 0.000 1.462 158 Q HN -0.027 nan 8.270 nan 0.000 0.392 159 N N 1.146 119.850 118.700 0.007 0.000 2.411 159 N HA 0.140 4.880 4.740 -0.000 0.000 0.261 159 N C -0.691 174.829 175.510 0.017 0.000 1.248 159 N CA 0.289 53.347 53.050 0.013 0.000 0.885 159 N CB 0.424 38.916 38.487 0.008 0.000 1.062 159 N HN 0.667 nan 8.380 nan 0.000 0.471 160 S N 0.353 116.070 115.700 0.028 0.000 2.592 160 S HA 0.547 5.016 4.470 -0.000 0.000 0.271 160 S C 0.480 175.091 174.600 0.019 0.000 1.326 160 S CA -0.882 57.334 58.200 0.026 0.000 1.024 160 S CB 0.874 64.099 63.200 0.041 0.000 0.921 160 S HN 0.604 nan 8.310 nan 0.000 0.527 161 T N -1.954 112.607 114.554 0.012 0.000 2.907 161 T HA 0.879 5.229 4.350 -0.000 0.000 0.292 161 T C -0.098 174.607 174.700 0.007 0.000 1.043 161 T CA -0.439 61.667 62.100 0.009 0.000 1.003 161 T CB 1.563 70.433 68.868 0.005 0.000 1.084 161 T HN 1.513 nan 8.240 nan 0.000 0.483 162 G N 0.860 109.664 108.800 0.007 0.000 2.376 162 G HA2 0.382 4.342 3.960 -0.000 0.000 0.302 162 G HA3 0.382 4.342 3.960 -0.000 0.000 0.302 162 G C -0.248 174.655 174.900 0.005 0.000 1.586 162 G CA -0.041 45.062 45.100 0.005 0.000 0.907 162 G HN 0.954 nan 8.290 nan 0.000 0.655 163 E N -1.059 119.143 120.200 0.003 0.000 2.474 163 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 163 E C 1.153 177.756 176.600 0.005 0.000 1.041 163 E CA 1.432 57.834 56.400 0.003 0.000 0.874 163 E CB 0.659 30.359 29.700 0.001 0.000 0.914 163 E HN 0.493 nan 8.360 nan 0.000 0.498 164 T N -0.899 113.659 114.554 0.007 0.000 3.594 164 T HA 0.493 4.843 4.350 -0.000 0.000 0.315 164 T C -0.260 174.449 174.700 0.015 0.000 0.912 164 T CA 0.132 62.237 62.100 0.009 0.000 0.985 164 T CB 0.075 68.945 68.868 0.004 0.000 1.201 164 T HN 0.309 nan 8.240 nan 0.000 0.569 165 A N 0.685 123.516 122.820 0.018 0.000 2.257 165 A HA 0.779 5.099 4.320 -0.000 0.000 0.289 165 A C 0.028 177.638 177.584 0.044 0.000 1.095 165 A CA -0.325 51.730 52.037 0.029 0.000 0.836 165 A CB 0.699 19.713 19.000 0.023 0.000 1.111 165 A HN 0.306 nan 8.150 nan 0.000 0.497 166 V N 1.325 121.284 119.914 0.074 0.000 2.546 166 V HA 0.156 4.276 4.120 -0.000 0.000 0.284 166 V C 0.507 176.649 176.094 0.079 0.000 1.050 166 V CA -0.188 62.162 62.300 0.083 0.000 0.981 166 V CB 1.297 33.212 31.823 0.154 0.000 0.990 166 V HN 0.910 nan 8.190 nan 0.000 0.474 167 Q N 4.241 124.071 119.800 0.050 0.000 2.489 167 Q HA 0.229 4.569 4.340 -0.000 0.000 0.231 167 Q C 0.709 176.758 176.000 0.083 0.000 1.273 167 Q CA 0.464 56.299 55.803 0.052 0.000 0.898 167 Q CB 0.324 29.080 28.738 0.030 0.000 1.545 167 Q HN 0.831 nan 8.270 nan 0.000 0.538 168 A N 3.945 126.845 122.820 0.134 0.000 2.276 168 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 168 A C 0.629 178.372 177.584 0.265 0.000 1.230 168 A CA -0.162 52.027 52.037 0.253 0.000 0.844 168 A CB -0.737 18.437 19.000 0.291 0.000 0.860 168 A HN 0.815 nan 8.150 nan 0.000 0.486 169 N N 0.433 119.209 118.700 0.127 0.000 2.434 169 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 169 N C 1.367 176.887 175.510 0.017 0.000 1.256 169 N CA 0.005 53.093 53.050 0.064 0.000 0.914 169 N CB 0.707 39.206 38.487 0.020 0.000 1.088 169 N HN 0.069 nan 8.380 nan 0.000 0.478 170 V N 4.558 124.442 119.914 -0.049 0.000 2.277 170 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 170 V C 2.052 177.971 176.094 -0.292 0.000 1.067 170 V CA 2.134 64.240 62.300 -0.322 0.000 1.047 170 V CB -1.261 30.352 31.823 -0.349 0.000 0.649 170 V HN 0.866 nan 8.190 nan 0.000 0.447 171 I N -0.002 120.462 120.570 -0.176 0.000 2.597 171 I HA -0.186 3.984 4.170 -0.000 0.000 0.262 171 I C 1.540 177.598 176.117 -0.099 0.000 1.194 171 I CA 2.100 63.319 61.300 -0.135 0.000 1.437 171 I CB -0.789 37.160 38.000 -0.085 0.000 1.096 171 I HN 0.294 nan 8.210 nan 0.000 0.451 172 N N 0.941 119.585 118.700 -0.092 0.000 2.200 172 N HA 0.386 5.126 4.740 -0.000 0.000 0.224 172 N C 0.979 176.448 175.510 -0.069 0.000 1.179 172 N CA 0.630 53.647 53.050 -0.055 0.000 0.877 172 N CB 0.952 39.425 38.487 -0.024 0.000 1.072 172 N HN 0.410 nan 8.380 nan 0.000 0.519 173 A N 0.383 123.104 122.820 -0.166 0.000 2.750 173 A HA -0.165 4.155 4.320 -0.000 0.000 0.298 173 A C 1.589 179.170 177.584 -0.005 0.000 1.500 173 A CA 1.630 53.532 52.037 -0.224 0.000 0.891 173 A CB -1.980 16.923 19.000 -0.162 0.000 0.972 173 A HN 0.840 nan 8.150 nan 0.000 0.531 174 G N -3.575 105.241 108.800 0.028 0.000 2.189 174 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 174 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 174 G C 0.540 175.412 174.900 -0.047 0.000 0.975 174 G CA 1.209 46.306 45.100 -0.005 0.000 0.644 174 G HN 1.185 nan 8.290 nan 0.000 0.537 175 M N -0.567 119.016 119.600 -0.028 0.000 2.300 175 M HA 0.405 4.885 4.480 -0.000 0.000 0.313 175 M C 1.598 177.900 176.300 0.003 0.000 0.988 175 M CA 0.863 56.154 55.300 -0.016 0.000 1.012 175 M CB 1.115 33.713 32.600 -0.005 0.000 1.586 175 M HN 1.141 nan 8.290 nan 0.000 0.562 176 G N 1.938 110.739 108.800 0.001 0.000 2.171 176 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.238 176 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.238 176 G C -0.237 174.671 174.900 0.013 0.000 1.039 176 G CA 0.170 45.274 45.100 0.007 0.000 0.759 176 G HN 0.559 nan 8.290 nan 0.000 0.501 177 V N -3.272 116.651 119.914 0.015 0.000 3.160 177 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 177 V C 0.756 176.861 176.094 0.017 0.000 1.181 177 V CA -0.540 61.776 62.300 0.025 0.000 1.047 177 V CB 1.604 33.458 31.823 0.052 0.000 1.068 177 V HN 1.465 nan 8.190 nan 0.000 0.441 178 G N 0.028 108.843 108.800 0.025 0.000 2.354 178 G HA2 0.375 4.335 3.960 -0.000 0.000 0.266 178 G HA3 0.375 4.335 3.960 -0.000 0.000 0.266 178 G C 0.708 175.634 174.900 0.043 0.000 1.242 178 G CA 0.387 45.504 45.100 0.027 0.000 0.923 178 G HN 1.412 nan 8.290 nan 0.000 0.476 179 V N 3.487 123.415 119.914 0.024 0.000 2.469 179 V HA -0.106 4.014 4.120 -0.000 0.000 0.251 179 V C 2.492 178.705 176.094 0.199 0.000 1.064 179 V CA 2.778 65.106 62.300 0.045 0.000 1.066 179 V CB -0.590 31.188 31.823 -0.076 0.000 0.667 179 V HN 0.750 nan 8.190 nan 0.000 0.461 180 G N -0.275 108.654 108.800 0.215 0.000 2.625 180 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 180 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 180 G C 1.101 176.066 174.900 0.109 0.000 1.132 180 G CA 0.645 45.902 45.100 0.262 0.000 0.782 180 G HN 0.590 nan 8.290 nan 0.000 0.538 181 N N 0.014 118.757 118.700 0.071 0.000 2.230 181 N HA 0.171 4.911 4.740 -0.000 0.000 0.202 181 N C 1.718 177.225 175.510 -0.006 0.000 1.119 181 N CA -0.164 52.894 53.050 0.014 0.000 0.851 181 N CB 0.379 38.870 38.487 0.006 0.000 0.990 181 N HN 0.239 nan 8.380 nan 0.000 0.497 182 L N 0.148 121.399 121.223 0.047 0.000 2.549 182 L HA -0.068 4.272 4.340 -0.000 0.000 0.230 182 L C 1.617 178.497 176.870 0.017 0.000 1.162 182 L CA 0.751 55.675 54.840 0.139 0.000 0.834 182 L CB -0.499 41.637 42.059 0.128 0.000 0.947 182 L HN 0.090 nan 8.230 nan 0.000 0.452 183 T N 0.818 115.276 114.554 -0.161 0.000 2.881 183 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 183 T C 1.564 176.219 174.700 -0.076 0.000 1.068 183 T CA 1.040 62.958 62.100 -0.304 0.000 1.131 183 T CB -0.206 68.524 68.868 -0.231 0.000 0.871 183 T HN 0.339 nan 8.240 nan 0.000 0.479 184 I N -0.970 119.482 120.570 -0.197 0.000 3.334 184 I HA 0.220 4.390 4.170 -0.000 0.000 0.282 184 I C 0.011 175.959 176.117 -0.281 0.000 1.313 184 I CA -0.069 61.089 61.300 -0.237 0.000 1.396 184 I CB -1.308 36.483 38.000 -0.348 0.000 1.054 184 I HN -0.045 nan 8.210 nan 0.000 0.495 185 F N 2.452 122.443 119.950 0.069 0.000 2.440 185 F HA 0.588 5.115 4.527 -0.000 0.000 0.328 185 F C -2.020 173.772 175.800 -0.013 0.000 1.070 185 F CA -3.090 54.929 58.000 0.030 0.000 1.011 185 F CB 0.277 39.303 39.000 0.043 0.000 1.226 185 F HN -0.245 nan 8.300 nan 0.000 0.491 186 P HA 0.051 nan 4.420 nan 0.000 0.263 186 P C -0.881 176.409 177.300 -0.018 0.000 1.195 186 P CA 0.759 63.759 63.100 -0.166 0.000 0.762 186 P CB 0.129 31.634 31.700 -0.324 0.000 0.799 187 H N 1.004 119.985 119.070 -0.149 0.000 2.948 187 H HA 0.532 5.088 4.556 -0.000 0.000 0.315 187 H C -1.301 173.914 175.328 -0.188 0.000 1.360 187 H CA -0.866 55.069 56.048 -0.188 0.000 1.125 187 H CB 1.433 31.039 29.762 -0.260 0.000 1.844 187 H HN 0.357 nan 8.280 nan 0.000 0.529 188 Q N -0.269 119.464 119.800 -0.113 0.000 2.648 188 Q HA 0.251 4.591 4.340 -0.000 0.000 0.300 188 Q C -1.601 174.299 176.000 -0.167 0.000 0.954 188 Q CA -0.708 55.051 55.803 -0.072 0.000 0.757 188 Q CB 3.092 31.813 28.738 -0.028 0.000 1.482 188 Q HN 0.600 nan 8.270 nan 0.000 0.437 189 W N 0.716 122.065 121.300 0.082 0.000 2.781 189 W HA 0.643 5.303 4.660 -0.000 0.000 0.345 189 W C -0.406 176.146 176.519 0.055 0.000 1.085 189 W CA -0.387 56.998 57.345 0.067 0.000 1.198 189 W CB 1.174 30.666 29.460 0.052 0.000 1.423 189 W HN 0.345 nan 8.180 nan 0.000 0.532 190 I N 3.458 124.234 120.570 0.343 0.000 2.464 190 I HA 0.110 4.280 4.170 -0.000 0.000 0.277 190 I C -0.429 175.863 176.117 0.291 0.000 1.040 190 I CA -0.641 60.800 61.300 0.234 0.000 1.153 190 I CB 0.561 38.650 38.000 0.148 0.000 1.274 190 I HN 0.288 nan 8.210 nan 0.000 0.469 191 N N 6.218 125.064 118.700 0.244 0.000 2.462 191 N HA 0.301 5.041 4.740 -0.000 0.000 0.242 191 N C 0.864 176.482 175.510 0.180 0.000 1.010 191 N CA -0.285 52.890 53.050 0.208 0.000 0.939 191 N CB 1.080 39.635 38.487 0.114 0.000 1.127 191 N HN 0.520 nan 8.380 nan 0.000 0.509 192 L N 2.255 123.611 121.223 0.222 0.000 2.197 192 L HA -0.198 4.141 4.340 -0.000 0.000 0.215 192 L C 2.402 179.339 176.870 0.112 0.000 1.095 192 L CA 1.034 55.980 54.840 0.177 0.000 0.764 192 L CB -0.259 41.918 42.059 0.196 0.000 0.897 192 L HN 0.596 nan 8.230 nan 0.000 0.436 193 R N -0.033 120.524 120.500 0.094 0.000 2.152 193 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 193 R C 2.093 178.417 176.300 0.039 0.000 1.117 193 R CA 1.969 58.099 56.100 0.050 0.000 0.981 193 R CB 0.003 30.325 30.300 0.036 0.000 0.870 193 R HN 0.565 nan 8.270 nan 0.000 0.451 194 T N -3.491 111.096 114.554 0.055 0.000 3.115 194 T HA 0.186 4.535 4.350 -0.000 0.000 0.256 194 T C 0.891 175.625 174.700 0.056 0.000 0.970 194 T CA -0.531 61.596 62.100 0.045 0.000 1.010 194 T CB 0.036 68.927 68.868 0.038 0.000 1.151 194 T HN -0.030 nan 8.240 nan 0.000 0.479 195 N N 2.311 121.058 118.700 0.078 0.000 2.476 195 N HA 0.461 5.201 4.740 -0.000 0.000 0.287 195 N C 0.241 175.797 175.510 0.078 0.000 1.262 195 N CA 0.285 53.384 53.050 0.081 0.000 0.980 195 N CB 1.420 39.972 38.487 0.109 0.000 1.163 195 N HN 0.584 nan 8.380 nan 0.000 0.592 196 N N -2.623 116.115 118.700 0.063 0.000 1.856 196 N HA -0.034 4.706 4.740 -0.000 0.000 0.223 196 N C -1.418 174.092 175.510 -0.000 0.000 1.438 196 N CA -0.101 52.977 53.050 0.047 0.000 0.693 196 N CB 0.068 38.579 38.487 0.040 0.000 1.051 196 N HN 0.364 nan 8.380 nan 0.000 0.563 197 S N -0.803 114.887 115.700 -0.016 0.000 2.587 197 S HA 0.880 5.350 4.470 -0.000 0.000 0.269 197 S C -1.636 172.923 174.600 -0.069 0.000 1.154 197 S CA -0.392 57.732 58.200 -0.126 0.000 0.824 197 S CB 1.512 64.611 63.200 -0.168 0.000 1.118 197 S HN 0.811 nan 8.310 nan 0.000 0.462 198 A N 0.788 123.526 122.820 -0.137 0.000 2.455 198 A HA 0.856 5.176 4.320 -0.000 0.000 0.300 198 A C -0.693 176.876 177.584 -0.026 0.000 1.040 198 A CA -0.751 51.256 52.037 -0.049 0.000 0.697 198 A CB 1.733 20.700 19.000 -0.054 0.000 1.265 198 A HN 0.957 nan 8.150 nan 0.000 0.407 199 T N 2.329 116.911 114.554 0.046 0.000 2.881 199 T HA 0.634 4.984 4.350 -0.000 0.000 0.291 199 T C -0.693 174.008 174.700 0.002 0.000 0.990 199 T CA -0.019 62.137 62.100 0.094 0.000 0.976 199 T CB 0.570 69.540 68.868 0.169 0.000 0.970 199 T HN 0.473 nan 8.240 nan 0.000 0.438 200 I N 2.651 123.195 120.570 -0.043 0.000 2.499 200 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 200 I C -0.644 175.375 176.117 -0.164 0.000 1.048 200 I CA -1.208 60.024 61.300 -0.113 0.000 1.062 200 I CB 2.229 40.143 38.000 -0.142 0.000 1.238 200 I HN 0.287 nan 8.210 nan 0.000 0.426 201 V N 6.600 126.382 119.914 -0.219 0.000 2.383 201 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 201 V C 0.179 176.061 176.094 -0.353 0.000 1.036 201 V CA -0.349 61.743 62.300 -0.347 0.000 0.889 201 V CB 1.418 32.896 31.823 -0.574 0.000 0.985 201 V HN 0.587 nan 8.190 nan 0.000 0.459 202 M N 7.982 127.371 119.600 -0.352 0.000 2.167 202 M HA 0.459 4.939 4.480 -0.000 0.000 0.333 202 M C -2.584 173.556 176.300 -0.267 0.000 1.030 202 M CA -2.140 52.946 55.300 -0.355 0.000 0.963 202 M CB 2.245 34.482 32.600 -0.605 0.000 1.589 202 M HN 0.355 nan 8.290 nan 0.000 0.431 203 P HA 0.103 nan 4.420 nan 0.000 0.276 203 P C -1.101 176.185 177.300 -0.023 0.000 1.261 203 P CA -0.359 62.671 63.100 -0.117 0.000 0.800 203 P CB 0.675 32.345 31.700 -0.050 0.000 1.066 204 Y N 1.403 121.646 120.300 -0.094 0.000 2.480 204 Y HA 0.362 4.912 4.550 -0.000 0.000 0.341 204 Y C -0.299 175.594 175.900 -0.011 0.000 1.031 204 Y CA 0.081 58.160 58.100 -0.034 0.000 1.295 204 Y CB -0.339 38.088 38.460 -0.056 0.000 1.162 204 Y HN 0.097 nan 8.280 nan 0.000 0.523 205 I N 7.681 127.999 120.570 -0.419 0.000 2.389 205 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 205 I C -0.533 175.292 176.117 -0.486 0.000 0.999 205 I CA -0.406 60.689 61.300 -0.341 0.000 1.129 205 I CB 1.420 39.328 38.000 -0.154 0.000 1.288 205 I HN 0.774 nan 8.210 nan 0.000 0.444 206 N N 2.153 120.623 118.700 -0.384 0.000 3.127 206 N HA 0.127 4.867 4.740 -0.000 0.000 0.239 206 N C -0.083 175.394 175.510 -0.055 0.000 1.407 206 N CA -0.352 52.563 53.050 -0.224 0.000 0.891 206 N CB 1.618 39.888 38.487 -0.361 0.000 1.447 206 N HN 0.500 nan 8.380 nan 0.000 0.507 207 S N -0.280 115.434 115.700 0.022 0.000 2.660 207 S HA 0.271 4.741 4.470 -0.000 0.000 0.227 207 S C 0.193 174.829 174.600 0.061 0.000 0.948 207 S CA -0.052 58.169 58.200 0.034 0.000 0.948 207 S CB -0.901 62.318 63.200 0.031 0.000 0.779 207 S HN 0.497 nan 8.310 nan 0.000 0.487 208 V N -3.514 116.459 119.914 0.099 0.000 3.012 208 V HA 0.585 4.704 4.120 -0.000 0.000 0.307 208 V C -2.275 173.936 176.094 0.195 0.000 1.166 208 V CA -2.092 60.279 62.300 0.118 0.000 0.974 208 V CB 1.587 33.474 31.823 0.108 0.000 1.040 208 V HN -0.091 nan 8.190 nan 0.000 0.428 209 P HA -0.051 nan 4.420 nan 0.000 0.218 209 P C 0.349 177.678 177.300 0.048 0.000 1.148 209 P CA 1.481 64.651 63.100 0.117 0.000 0.822 209 P CB 0.309 32.032 31.700 0.039 0.000 0.784 210 M N -2.311 117.319 119.600 0.049 0.000 2.721 210 M HA 0.395 4.875 4.480 -0.000 0.000 0.271 210 M C -1.371 174.964 176.300 0.058 0.000 1.259 210 M CA -0.623 54.645 55.300 -0.053 0.000 0.835 210 M CB 2.827 35.337 32.600 -0.150 0.000 1.689 210 M HN -0.273 nan 8.290 nan 0.000 0.470 211 D N 0.207 120.630 120.400 0.037 0.000 2.639 211 D HA 0.221 4.861 4.640 -0.000 0.000 0.271 211 D C -1.761 174.550 176.300 0.019 0.000 1.254 211 D CA -0.381 53.662 54.000 0.072 0.000 0.810 211 D CB 1.963 42.912 40.800 0.248 0.000 1.351 211 D HN 0.629 nan 8.370 nan 0.000 0.427 212 N N 1.456 120.191 118.700 0.059 0.000 2.513 212 N HA 0.070 4.810 4.740 -0.000 0.000 0.268 212 N C 0.679 176.257 175.510 0.113 0.000 1.180 212 N CA 0.162 53.274 53.050 0.103 0.000 0.948 212 N CB 0.858 39.486 38.487 0.235 0.000 1.083 212 N HN 0.433 nan 8.380 nan 0.000 0.455 213 M N 2.852 122.459 119.600 0.012 0.000 2.561 213 M HA 0.057 4.537 4.480 -0.000 0.000 0.238 213 M C 0.356 176.558 176.300 -0.164 0.000 1.131 213 M CA 0.468 55.711 55.300 -0.095 0.000 1.046 213 M CB 0.137 32.617 32.600 -0.201 0.000 1.532 213 M HN 0.459 nan 8.290 nan 0.000 0.497 214 F N 0.076 120.096 119.950 0.117 0.000 2.437 214 F HA 0.128 4.655 4.527 -0.000 0.000 0.288 214 F C 2.418 178.278 175.800 0.099 0.000 1.085 214 F CA 0.674 58.727 58.000 0.089 0.000 1.430 214 F CB -0.088 38.950 39.000 0.064 0.000 1.120 214 F HN 0.091 nan 8.300 nan 0.000 0.556 215 R N 0.075 120.760 120.500 0.307 0.000 2.334 215 R HA 0.050 4.390 4.340 -0.000 0.000 0.220 215 R C -0.539 175.905 176.300 0.241 0.000 0.917 215 R CA 0.468 56.705 56.100 0.229 0.000 1.073 215 R CB -0.732 29.678 30.300 0.182 0.000 1.056 215 R HN 0.364 nan 8.270 nan 0.000 0.506 216 H N -0.018 119.122 119.070 0.116 0.000 2.856 216 H HA 0.270 4.826 4.556 -0.000 0.000 0.355 216 H C -0.355 175.022 175.328 0.081 0.000 1.079 216 H CA -0.797 55.305 56.048 0.090 0.000 1.240 216 H CB 1.742 31.558 29.762 0.091 0.000 1.701 216 H HN -0.030 nan 8.280 nan 0.000 0.527 217 N N 2.789 121.598 118.700 0.181 0.000 2.405 217 N HA -0.086 4.653 4.740 -0.000 0.000 0.175 217 N C 0.353 175.751 175.510 -0.186 0.000 1.051 217 N CA 0.462 53.498 53.050 -0.022 0.000 0.899 217 N CB 0.317 38.816 38.487 0.021 0.000 1.000 217 N HN 0.704 nan 8.380 nan 0.000 0.451 218 N N -0.269 118.192 118.700 -0.397 0.000 2.157 218 N HA -0.236 4.504 4.740 -0.000 0.000 0.216 218 N C -0.056 175.497 175.510 0.071 0.000 0.367 218 N CA 2.142 55.056 53.050 -0.226 0.000 4.226 218 N CB -0.901 37.551 38.487 -0.057 0.000 0.776 218 N HN 0.398 nan 8.380 nan 0.000 0.227 219 F N -0.987 118.941 119.950 -0.037 0.000 2.678 219 F HA 0.701 5.228 4.527 -0.000 0.000 0.308 219 F C -1.252 174.594 175.800 0.075 0.000 1.118 219 F CA -0.671 57.318 58.000 -0.019 0.000 0.959 219 F CB 1.546 40.520 39.000 -0.044 0.000 1.305 219 F HN -0.107 nan 8.300 nan 0.000 0.443 220 T N 3.904 118.515 114.554 0.096 0.000 2.824 220 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 220 T C -1.323 173.555 174.700 0.296 0.000 0.993 220 T CA -0.504 61.664 62.100 0.112 0.000 0.967 220 T CB 1.631 70.521 68.868 0.036 0.000 0.960 220 T HN 0.813 nan 8.240 nan 0.000 0.441 221 L N 3.908 125.388 121.223 0.429 0.000 2.305 221 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 221 L C -0.795 176.384 176.870 0.515 0.000 1.085 221 L CA -0.052 55.053 54.840 0.443 0.000 0.813 221 L CB 0.322 42.653 42.059 0.454 0.000 1.157 221 L HN 0.679 nan 8.230 nan 0.000 0.436 222 M N 5.365 125.208 119.600 0.407 0.000 2.326 222 M HA 0.513 4.993 4.480 -0.000 0.000 0.306 222 M C -1.307 175.243 176.300 0.416 0.000 1.054 222 M CA -0.714 54.885 55.300 0.497 0.000 0.922 222 M CB 2.242 35.082 32.600 0.400 0.000 1.632 222 M HN 0.283 nan 8.290 nan 0.000 0.436 223 V N 5.121 125.360 119.914 0.542 0.000 2.407 223 V HA 0.578 4.697 4.120 -0.000 0.000 0.291 223 V C -0.633 175.730 176.094 0.448 0.000 1.018 223 V CA -0.432 62.120 62.300 0.420 0.000 0.842 223 V CB 1.768 33.865 31.823 0.457 0.000 0.996 223 V HN 0.729 nan 8.190 nan 0.000 0.426 224 I N 7.297 128.027 120.570 0.266 0.000 2.468 224 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 224 I C -2.598 173.642 176.117 0.204 0.000 1.039 224 I CA -1.917 59.487 61.300 0.173 0.000 1.074 224 I CB 3.252 41.302 38.000 0.083 0.000 1.228 224 I HN 0.393 nan 8.210 nan 0.000 0.436 225 P HA 0.183 nan 4.420 nan 0.000 0.282 225 P C -0.102 177.353 177.300 0.259 0.000 1.274 225 P CA -0.062 63.179 63.100 0.235 0.000 0.770 225 P CB 0.692 32.554 31.700 0.270 0.000 0.867 226 F N 2.399 122.510 119.950 0.270 0.000 2.698 226 F HA 0.283 4.810 4.527 -0.000 0.000 0.295 226 F C 1.336 177.248 175.800 0.187 0.000 1.124 226 F CA 0.519 58.656 58.000 0.228 0.000 1.426 226 F CB 0.363 39.547 39.000 0.307 0.000 1.120 226 F HN 0.284 nan 8.300 nan 0.000 0.583 227 A N 1.218 124.279 122.820 0.402 0.000 2.375 227 A HA 0.559 4.879 4.320 -0.000 0.000 0.295 227 A C -2.632 175.173 177.584 0.367 0.000 1.066 227 A CA -1.564 50.645 52.037 0.286 0.000 0.722 227 A CB 0.587 19.727 19.000 0.233 0.000 1.206 227 A HN -0.166 nan 8.150 nan 0.000 0.435 228 P HA 0.197 nan 4.420 nan 0.000 0.271 228 P C -0.080 177.282 177.300 0.102 0.000 1.218 228 P CA -0.263 63.002 63.100 0.274 0.000 0.780 228 P CB 0.770 32.553 31.700 0.138 0.000 0.901 229 L N 2.018 123.155 121.223 -0.144 0.000 2.525 229 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 229 L C 0.259 176.985 176.870 -0.241 0.000 1.218 229 L CA 1.215 55.729 54.840 -0.543 0.000 0.878 229 L CB -0.205 41.222 42.059 -1.052 0.000 1.127 229 L HN 0.500 nan 8.230 nan 0.000 0.492 230 S N 3.352 118.962 115.700 -0.150 0.000 2.550 230 S HA 0.850 5.319 4.470 -0.000 0.000 0.270 230 S C -1.650 172.859 174.600 -0.152 0.000 1.145 230 S CA -0.259 57.783 58.200 -0.263 0.000 0.852 230 S CB 0.902 64.009 63.200 -0.155 0.000 1.119 230 S HN 0.762 nan 8.310 nan 0.000 0.465 231 Y N -1.142 119.063 120.300 -0.158 0.000 2.732 231 Y HA 0.654 5.204 4.550 -0.000 0.000 0.342 231 Y C -0.661 175.141 175.900 -0.163 0.000 1.203 231 Y CA -1.175 56.783 58.100 -0.237 0.000 1.092 231 Y CB 0.220 38.379 38.460 -0.500 0.000 1.345 231 Y HN 0.413 nan 8.280 nan 0.000 0.458 232 S N 0.820 116.561 115.700 0.069 0.000 2.632 232 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 232 S C -0.378 174.274 174.600 0.086 0.000 1.260 232 S CA -0.393 57.825 58.200 0.030 0.000 1.010 232 S CB 0.869 64.073 63.200 0.005 0.000 0.965 232 S HN 0.796 nan 8.310 nan 0.000 0.534 233 T N -0.055 114.524 114.554 0.042 0.000 2.902 233 T HA 0.478 4.828 4.350 -0.000 0.000 0.301 233 T C 1.263 175.966 174.700 0.005 0.000 1.012 233 T CA 0.105 62.232 62.100 0.046 0.000 1.151 233 T CB 0.414 69.291 68.868 0.015 0.000 0.946 233 T HN 1.077 nan 8.240 nan 0.000 0.542 234 G N 1.853 110.653 108.800 -0.001 0.000 2.612 234 G HA2 0.077 4.037 3.960 -0.000 0.000 0.200 234 G HA3 0.077 4.037 3.960 -0.000 0.000 0.200 234 G C 0.392 175.258 174.900 -0.057 0.000 1.053 234 G CA -0.167 44.913 45.100 -0.034 0.000 0.707 234 G HN 1.412 nan 8.290 nan 0.000 0.497 235 A N 1.123 123.892 122.820 -0.086 0.000 2.483 235 A HA 0.583 4.903 4.320 -0.000 0.000 0.238 235 A C 1.067 178.544 177.584 -0.178 0.000 1.070 235 A CA 1.498 53.454 52.037 -0.136 0.000 0.770 235 A CB 0.052 18.865 19.000 -0.313 0.000 1.008 235 A HN 1.922 nan 8.150 nan 0.000 0.497 236 T N 0.029 114.552 114.554 -0.051 0.000 2.928 236 T HA 0.250 4.600 4.350 -0.000 0.000 0.305 236 T C 1.173 175.689 174.700 -0.307 0.000 1.035 236 T CA 0.572 62.618 62.100 -0.089 0.000 1.145 236 T CB 0.247 69.123 68.868 0.014 0.000 0.963 236 T HN 1.194 nan 8.240 nan 0.000 0.545 237 T N 1.400 115.714 114.554 -0.400 0.000 3.086 237 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 237 T C 0.104 174.519 174.700 -0.475 0.000 1.074 237 T CA -0.163 61.595 62.100 -0.570 0.000 0.988 237 T CB -0.401 68.192 68.868 -0.458 0.000 0.988 237 T HN 0.704 nan 8.240 nan 0.000 0.530 238 Y N 1.587 121.854 120.300 -0.055 0.000 2.595 238 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 238 Y C -0.409 175.484 175.900 -0.013 0.000 0.996 238 Y CA -1.149 56.951 58.100 -0.001 0.000 1.260 238 Y CB 0.964 39.427 38.460 0.005 0.000 1.108 238 Y HN -0.069 nan 8.280 nan 0.000 0.509 239 V N 6.391 126.387 119.914 0.137 0.000 2.266 239 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 239 V C -2.160 174.057 176.094 0.205 0.000 1.032 239 V CA -1.956 60.413 62.300 0.116 0.000 0.806 239 V CB 0.800 32.656 31.823 0.054 0.000 1.052 239 V HN 0.514 nan 8.190 nan 0.000 0.449 240 P HA 0.434 nan 4.420 nan 0.000 0.276 240 P C -0.672 176.668 177.300 0.067 0.000 1.244 240 P CA -0.327 62.837 63.100 0.107 0.000 0.801 240 P CB 1.949 33.689 31.700 0.067 0.000 1.006 241 I N 1.056 121.611 120.570 -0.025 0.000 2.439 241 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 241 I C 0.067 176.121 176.117 -0.104 0.000 1.021 241 I CA -0.231 61.007 61.300 -0.102 0.000 1.091 241 I CB 1.809 39.633 38.000 -0.293 0.000 1.242 241 I HN 0.168 nan 8.210 nan 0.000 0.439 242 T N 5.290 119.789 114.554 -0.092 0.000 2.895 242 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 242 T C -0.342 174.269 174.700 -0.149 0.000 1.014 242 T CA -0.570 61.479 62.100 -0.085 0.000 1.037 242 T CB 2.410 71.245 68.868 -0.054 0.000 1.006 242 T HN 0.140 nan 8.240 nan 0.000 0.468 243 V N 3.038 122.851 119.914 -0.168 0.000 2.407 243 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 243 V C -0.166 175.849 176.094 -0.132 0.000 1.018 243 V CA -0.649 61.501 62.300 -0.251 0.000 0.842 243 V CB 1.754 33.248 31.823 -0.549 0.000 0.996 243 V HN 1.042 nan 8.190 nan 0.000 0.426 244 T N 4.714 119.225 114.554 -0.071 0.000 2.779 244 T HA 0.718 5.068 4.350 -0.000 0.000 0.280 244 T C -0.456 174.316 174.700 0.119 0.000 0.987 244 T CA -0.450 61.666 62.100 0.027 0.000 0.966 244 T CB 1.762 70.603 68.868 -0.045 0.000 0.933 244 T HN 0.322 nan 8.240 nan 0.000 0.442 245 V N 1.769 121.822 119.914 0.232 0.000 2.876 245 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 245 V C -0.508 175.759 176.094 0.288 0.000 1.085 245 V CA -1.036 61.405 62.300 0.235 0.000 0.945 245 V CB 2.007 33.896 31.823 0.110 0.000 1.017 245 V HN 1.081 nan 8.190 nan 0.000 0.428 246 A N 5.237 128.119 122.820 0.103 0.000 2.353 246 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 246 A C -3.042 174.425 177.584 -0.195 0.000 1.089 246 A CA -1.801 50.105 52.037 -0.220 0.000 0.736 246 A CB 1.748 20.217 19.000 -0.885 0.000 1.195 246 A HN 0.592 nan 8.150 nan 0.000 0.447 247 P HA 0.393 nan 4.420 nan 0.000 0.272 247 P C -0.588 176.460 177.300 -0.419 0.000 1.223 247 P CA 0.179 62.977 63.100 -0.503 0.000 0.784 247 P CB 0.527 31.896 31.700 -0.552 0.000 0.923 248 M N 1.201 120.505 119.600 -0.493 0.000 2.267 248 M HA 0.245 4.725 4.480 -0.000 0.000 0.289 248 M C -0.573 175.465 176.300 -0.438 0.000 1.043 248 M CA -0.523 54.540 55.300 -0.396 0.000 0.928 248 M CB 1.694 34.055 32.600 -0.399 0.000 1.613 248 M HN 0.379 nan 8.290 nan 0.000 0.450 249 C N 2.188 121.212 119.300 -0.460 0.000 4.300 249 C HA -0.112 4.348 4.460 -0.000 0.000 0.304 249 C C 0.891 175.525 174.990 -0.594 0.000 1.367 249 C CA 0.344 58.857 59.018 -0.842 0.000 2.032 249 C CB -2.933 24.213 27.740 -0.990 0.000 1.285 249 C HN 0.935 nan 8.230 nan 0.000 0.737 250 A N 0.589 123.232 122.820 -0.296 0.000 2.362 250 A HA 0.609 4.929 4.320 -0.000 0.000 0.276 250 A C 0.178 177.602 177.584 -0.266 0.000 1.153 250 A CA 0.163 52.038 52.037 -0.270 0.000 0.813 250 A CB 0.481 19.467 19.000 -0.022 0.000 1.081 250 A HN 0.726 nan 8.150 nan 0.000 0.507 251 E N 0.533 120.424 120.200 -0.515 0.000 2.343 251 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 251 E C -1.805 174.295 176.600 -0.833 0.000 0.895 251 E CA -0.432 55.724 56.400 -0.408 0.000 0.767 251 E CB 1.931 31.540 29.700 -0.151 0.000 1.248 251 E HN 0.643 nan 8.360 nan 0.000 0.440 252 Y N 0.261 120.402 120.300 -0.265 0.000 2.576 252 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 252 Y C -0.380 175.271 175.900 -0.415 0.000 1.018 252 Y CA -0.927 56.897 58.100 -0.459 0.000 1.050 252 Y CB 2.215 40.082 38.460 -0.987 0.000 1.280 252 Y HN 0.467 nan 8.280 nan 0.000 0.474 253 N N -0.977 117.655 118.700 -0.113 0.000 2.494 253 N HA 0.572 5.312 4.740 -0.000 0.000 0.270 253 N C -0.860 174.767 175.510 0.196 0.000 1.285 253 N CA -0.236 52.824 53.050 0.017 0.000 0.812 253 N CB 2.261 40.742 38.487 -0.011 0.000 1.557 253 N HN 0.947 nan 8.380 nan 0.000 0.487 254 G N 0.606 109.554 108.800 0.247 0.000 2.473 254 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.289 254 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.289 254 G C -0.834 174.279 174.900 0.355 0.000 1.084 254 G CA -0.305 44.983 45.100 0.313 0.000 1.215 254 G HN 0.420 nan 8.290 nan 0.000 0.527 255 L N 1.007 122.418 121.223 0.313 0.000 2.397 255 L HA 0.932 5.272 4.340 -0.000 0.000 0.271 255 L C 0.814 177.750 176.870 0.109 0.000 1.148 255 L CA 0.207 55.151 54.840 0.174 0.000 0.825 255 L CB 0.595 42.737 42.059 0.138 0.000 1.117 255 L HN 0.872 nan 8.230 nan 0.000 0.456 256 R N 3.316 123.862 120.500 0.077 0.000 3.061 256 R HA 0.486 4.826 4.340 -0.000 0.000 0.265 256 R C -1.100 175.250 176.300 0.083 0.000 1.003 256 R CA -0.901 55.239 56.100 0.067 0.000 0.871 256 R CB 0.142 30.468 30.300 0.044 0.000 1.458 256 R HN 0.590 nan 8.270 nan 0.000 0.431 257 L N -0.493 120.743 121.223 0.022 0.000 2.468 257 L HA 0.730 5.070 4.340 -0.000 0.000 0.253 257 L C 0.239 176.964 176.870 -0.242 0.000 1.237 257 L CA -0.624 54.191 54.840 -0.043 0.000 0.823 257 L CB 0.145 42.175 42.059 -0.048 0.000 1.124 257 L HN 0.752 nan 8.230 nan 0.000 0.504 258 A N -0.396 122.136 122.820 -0.481 0.000 2.269 258 A HA 0.880 5.200 4.320 -0.000 0.000 0.319 258 A C 0.378 177.780 177.584 -0.303 0.000 1.110 258 A CA 0.155 51.827 52.037 -0.609 0.000 0.847 258 A CB 0.533 18.894 19.000 -1.065 0.000 1.161 258 A HN 1.594 nan 8.150 nan 0.000 0.497 259 G N -0.108 108.552 108.800 -0.233 0.000 2.343 259 G HA2 0.159 4.119 3.960 -0.000 0.000 0.562 259 G HA3 0.159 4.119 3.960 -0.000 0.000 0.562 259 G C -0.749 174.017 174.900 -0.222 0.000 1.269 259 G CA -0.307 44.668 45.100 -0.208 0.000 1.011 259 G HN 0.825 nan 8.290 nan 0.000 0.498 260 K N -0.408 119.807 120.400 -0.309 0.000 2.450 260 K HA 0.875 5.194 4.320 -0.000 0.000 0.248 260 K C 0.179 176.692 176.600 -0.145 0.000 1.056 260 K CA -0.559 55.547 56.287 -0.303 0.000 0.974 260 K CB 1.494 33.743 32.500 -0.420 0.000 1.334 260 K HN 0.954 nan 8.250 nan 0.000 0.516 261 Q N 0.000 119.745 119.800 -0.091 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 261 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481