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 1ptm_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.106 176.094 0.020 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.831 31.823 0.014 0.000 1.184 3 K N 1.292 121.704 120.400 0.020 0.000 2.295 3 K HA 0.381 4.655 4.320 -0.077 0.000 0.270 3 K C -0.287 176.332 176.600 0.031 0.000 1.011 3 K CA 0.212 56.513 56.287 0.024 0.000 0.953 3 K CB 0.900 33.412 32.500 0.021 0.000 0.956 3 K HN 0.628 nan 8.250 nan 0.000 0.477 4 T N 4.405 118.981 114.554 0.037 0.000 2.853 4 T HA 0.021 4.325 4.350 -0.077 0.000 0.298 4 T C -0.161 174.571 174.700 0.054 0.000 0.978 4 T CA -0.326 61.802 62.100 0.048 0.000 1.152 4 T CB 0.648 69.548 68.868 0.053 0.000 0.914 4 T HN 0.392 nan 8.240 nan 0.000 0.539 5 Q N 2.335 122.170 119.800 0.057 0.000 2.193 5 Q HA 0.463 4.757 4.340 -0.077 0.000 0.246 5 Q C 0.132 176.180 176.000 0.080 0.000 0.959 5 Q CA -0.518 55.322 55.803 0.063 0.000 0.904 5 Q CB 1.527 30.295 28.738 0.050 0.000 1.238 5 Q HN 0.540 nan 8.270 nan 0.000 0.469 6 R N 0.141 120.706 120.500 0.108 0.000 2.514 6 R HA 0.594 4.888 4.340 -0.077 0.000 0.301 6 R C -0.427 175.935 176.300 0.103 0.000 0.962 6 R CA -0.681 55.502 56.100 0.138 0.000 0.882 6 R CB 1.545 32.013 30.300 0.279 0.000 1.143 6 R HN 0.446 nan 8.270 nan 0.000 0.452 7 V N -0.332 119.573 119.914 -0.015 0.000 2.769 7 V HA 0.639 4.713 4.120 -0.077 0.000 0.312 7 V C -0.482 175.429 176.094 -0.303 0.000 1.061 7 V CA -0.910 61.331 62.300 -0.097 0.000 0.931 7 V CB 1.870 33.630 31.823 -0.104 0.000 1.010 7 V HN 0.479 nan 8.190 nan 0.000 0.433 8 V N 5.452 125.098 119.914 -0.447 0.000 2.483 8 V HA 0.674 4.748 4.120 -0.077 0.000 0.295 8 V C -0.417 175.460 176.094 -0.360 0.000 1.035 8 V CA -0.540 61.344 62.300 -0.693 0.000 0.896 8 V CB 1.381 32.480 31.823 -1.207 0.000 0.986 8 V HN 0.865 nan 8.190 nan 0.000 0.447 9 I N 5.406 125.801 120.570 -0.292 0.000 2.465 9 I HA 0.442 4.566 4.170 -0.077 0.000 0.291 9 I C -0.262 175.811 176.117 -0.073 0.000 1.014 9 I CA -0.522 60.705 61.300 -0.122 0.000 1.093 9 I CB 2.494 40.421 38.000 -0.122 0.000 1.267 9 I HN 0.715 nan 8.210 nan 0.000 0.431 10 T N 2.207 116.784 114.554 0.038 0.000 2.788 10 T HA 0.359 4.663 4.350 -0.077 0.000 0.296 10 T C -2.283 172.506 174.700 0.148 0.000 1.009 10 T CA -2.042 60.092 62.100 0.056 0.000 0.949 10 T CB 1.598 70.522 68.868 0.094 0.000 0.946 10 T HN 0.239 nan 8.240 nan 0.000 0.453 11 P HA 0.103 nan 4.420 nan 0.000 0.218 11 P C 1.211 178.615 177.300 0.175 0.000 1.149 11 P CA 1.864 65.071 63.100 0.179 0.000 0.817 11 P CB -0.204 31.561 31.700 0.108 0.000 0.785 12 G N -0.640 108.218 108.800 0.098 0.000 2.466 12 G HA2 -0.207 3.707 3.960 -0.077 0.000 0.218 12 G HA3 -0.207 3.707 3.960 -0.077 0.000 0.218 12 G C -0.657 174.276 174.900 0.054 0.000 1.237 12 G CA -0.310 44.813 45.100 0.038 0.000 0.954 12 G HN 0.316 nan 8.290 nan 0.000 0.580 13 E N 2.792 123.009 120.200 0.028 0.000 2.614 13 E HA 0.224 4.528 4.350 -0.077 0.000 0.245 13 E C -0.230 176.420 176.600 0.082 0.000 1.039 13 E CA -0.460 55.966 56.400 0.043 0.000 0.948 13 E CB 0.766 30.487 29.700 0.034 0.000 0.937 13 E HN 0.239 nan 8.360 nan 0.000 0.498 14 P HA -0.195 nan 4.420 nan 0.000 0.219 14 P C 0.507 177.810 177.300 0.005 0.000 1.146 14 P CA 1.522 64.658 63.100 0.060 0.000 0.808 14 P CB 0.194 31.873 31.700 -0.035 0.000 0.779 15 A N -0.456 122.356 122.820 -0.013 0.000 2.251 15 A HA 0.363 4.637 4.320 -0.077 0.000 0.209 15 A C 1.463 179.042 177.584 -0.008 0.000 1.187 15 A CA 0.476 52.497 52.037 -0.028 0.000 0.823 15 A CB -0.912 18.054 19.000 -0.057 0.000 0.846 15 A HN 0.316 nan 8.150 nan 0.000 0.486 16 G N -0.306 108.506 108.800 0.020 0.000 2.531 16 G HA2 0.400 4.313 3.960 -0.077 0.000 0.281 16 G HA3 0.400 4.313 3.960 -0.077 0.000 0.281 16 G C 0.904 175.841 174.900 0.061 0.000 1.382 16 G CA 0.000 45.127 45.100 0.045 0.000 1.045 16 G HN 0.574 nan 8.290 nan 0.000 0.533 17 I N -1.940 118.680 120.570 0.085 0.000 3.251 17 I HA 0.193 4.317 4.170 -0.077 0.000 0.277 17 I C 2.134 178.339 176.117 0.148 0.000 1.268 17 I CA 0.726 62.080 61.300 0.090 0.000 1.449 17 I CB -0.311 37.728 38.000 0.064 0.000 1.083 17 I HN 0.447 nan 8.210 nan 0.000 0.464 18 G N 2.836 111.749 108.800 0.189 0.000 2.553 18 G HA2 -0.210 3.704 3.960 -0.077 0.000 0.218 18 G HA3 -0.210 3.704 3.960 -0.077 0.000 0.218 18 G C -0.402 174.592 174.900 0.156 0.000 1.195 18 G CA 1.373 46.625 45.100 0.254 0.000 0.779 18 G HN 0.389 nan 8.290 nan 0.000 0.577 19 P HA -0.023 nan 4.420 nan 0.000 0.216 19 P C 0.916 178.223 177.300 0.012 0.000 1.150 19 P CA 1.559 64.683 63.100 0.039 0.000 0.837 19 P CB -0.068 31.654 31.700 0.036 0.000 0.786 20 D N -0.772 119.647 120.400 0.032 0.000 2.097 20 D HA -0.132 4.462 4.640 -0.077 0.000 0.195 20 D C 1.934 178.240 176.300 0.010 0.000 0.989 20 D CA 1.022 55.035 54.000 0.021 0.000 0.827 20 D CB -0.857 39.962 40.800 0.032 0.000 0.966 20 D HN 0.120 nan 8.370 nan 0.000 0.456 21 L N 0.246 121.495 121.223 0.043 0.000 2.046 21 L HA -0.121 4.173 4.340 -0.077 0.000 0.208 21 L C 2.346 179.092 176.870 -0.206 0.000 1.077 21 L CA 0.654 55.505 54.840 0.018 0.000 0.747 21 L CB -0.558 41.663 42.059 0.270 0.000 0.896 21 L HN 0.020 nan 8.230 nan 0.000 0.432 22 V N -0.546 119.197 119.914 -0.286 0.000 2.515 22 V HA -0.191 3.883 4.120 -0.077 0.000 0.250 22 V C 2.437 178.416 176.094 -0.191 0.000 1.058 22 V CA 1.129 63.200 62.300 -0.382 0.000 1.064 22 V CB 0.029 31.671 31.823 -0.302 0.000 0.675 22 V HN 0.200 nan 8.190 nan 0.000 0.461 23 V N -0.400 119.455 119.914 -0.100 0.000 2.427 23 V HA -0.262 3.812 4.120 -0.077 0.000 0.248 23 V C 2.403 178.483 176.094 -0.024 0.000 1.051 23 V CA 1.769 64.041 62.300 -0.048 0.000 1.048 23 V CB -0.582 31.227 31.823 -0.024 0.000 0.666 23 V HN 0.596 nan 8.190 nan 0.000 0.456 24 Q N -0.240 119.546 119.800 -0.023 0.000 2.049 24 Q HA -0.138 4.156 4.340 -0.077 0.000 0.198 24 Q C 2.590 178.621 176.000 0.052 0.000 0.971 24 Q CA 1.929 57.742 55.803 0.017 0.000 0.833 24 Q CB -0.542 28.211 28.738 0.026 0.000 0.896 24 Q HN 0.637 nan 8.270 nan 0.000 0.434 25 L N 0.793 122.018 121.223 0.004 0.000 2.051 25 L HA -0.157 4.137 4.340 -0.077 0.000 0.214 25 L C 2.548 179.570 176.870 0.253 0.000 1.076 25 L CA 2.573 57.465 54.840 0.087 0.000 0.758 25 L CB -2.211 39.698 42.059 -0.249 0.000 0.890 25 L HN 0.394 nan 8.230 nan 0.000 0.433 26 A N -1.860 121.019 122.820 0.098 0.000 2.070 26 A HA -0.157 4.117 4.320 -0.077 0.000 0.220 26 A C 2.091 179.770 177.584 0.158 0.000 1.159 26 A CA 1.080 53.199 52.037 0.137 0.000 0.656 26 A CB -0.453 18.568 19.000 0.034 0.000 0.800 26 A HN 0.755 nan 8.150 nan 0.000 0.453 27 Q N -0.078 119.793 119.800 0.119 0.000 2.541 27 Q HA -0.065 4.229 4.340 -0.077 0.000 0.215 27 Q C 0.701 176.727 176.000 0.043 0.000 0.977 27 Q CA 0.823 56.667 55.803 0.069 0.000 0.934 27 Q CB -0.363 28.401 28.738 0.043 0.000 0.988 27 Q HN 0.928 nan 8.270 nan 0.000 0.521 28 R N -1.214 119.326 120.500 0.067 0.000 2.905 28 R HA 0.510 4.804 4.340 -0.077 0.000 0.260 28 R C -0.546 175.627 176.300 -0.211 0.000 1.086 28 R CA -0.845 55.182 56.100 -0.120 0.000 0.978 28 R CB 1.260 31.391 30.300 -0.283 0.000 1.215 28 R HN -0.247 nan 8.270 nan 0.000 0.480 29 E N 0.441 120.433 120.200 -0.347 0.000 2.349 29 E HA 0.186 4.490 4.350 -0.077 0.000 0.265 29 E C -1.016 175.210 176.600 -0.623 0.000 1.064 29 E CA -0.044 56.193 56.400 -0.271 0.000 0.886 29 E CB 0.971 30.574 29.700 -0.162 0.000 1.036 29 E HN 0.408 nan 8.360 nan 0.000 0.413 30 W N 1.055 122.354 121.300 -0.001 0.000 3.033 30 W HA 0.278 4.891 4.660 -0.077 0.000 0.336 30 W C -1.659 174.863 176.519 0.006 0.000 1.173 30 W CA -1.541 55.805 57.345 0.002 0.000 1.185 30 W CB 1.046 30.504 29.460 -0.003 0.000 1.425 30 W HN 0.350 nan 8.180 nan 0.000 0.536 31 P HA -0.025 nan 4.420 nan 0.000 0.249 31 P C 0.026 177.408 177.300 0.136 0.000 1.229 31 P CA 0.773 63.954 63.100 0.135 0.000 0.788 31 P CB 0.600 32.361 31.700 0.102 0.000 1.072 32 V N -3.300 116.720 119.914 0.177 0.000 3.113 32 V HA 0.550 4.624 4.120 -0.077 0.000 0.316 32 V C -0.245 175.914 176.094 0.107 0.000 1.125 32 V CA -1.643 60.726 62.300 0.115 0.000 1.026 32 V CB 1.923 33.792 31.823 0.077 0.000 1.080 32 V HN -0.141 nan 8.190 nan 0.000 0.444 33 E N 1.137 121.381 120.200 0.074 0.000 2.259 33 E HA 0.460 4.764 4.350 -0.077 0.000 0.281 33 E C -1.169 175.427 176.600 -0.007 0.000 1.027 33 E CA -0.633 55.805 56.400 0.062 0.000 0.838 33 E CB 1.259 31.014 29.700 0.092 0.000 1.066 33 E HN 0.727 nan 8.360 nan 0.000 0.401 34 L N 5.448 126.639 121.223 -0.053 0.000 2.270 34 L HA 0.270 4.564 4.340 -0.077 0.000 0.286 34 L C -0.780 175.997 176.870 -0.156 0.000 1.059 34 L CA -0.880 53.862 54.840 -0.164 0.000 0.839 34 L CB 1.115 43.017 42.059 -0.263 0.000 1.221 34 L HN 0.408 nan 8.230 nan 0.000 0.431 35 V N 4.778 124.557 119.914 -0.226 0.000 2.353 35 V HA 0.155 4.229 4.120 -0.077 0.000 0.264 35 V C 0.391 176.276 176.094 -0.349 0.000 1.049 35 V CA -0.442 61.679 62.300 -0.299 0.000 0.896 35 V CB 1.420 32.927 31.823 -0.527 0.000 1.025 35 V HN 0.365 nan 8.190 nan 0.000 0.475 36 V N 4.751 124.531 119.914 -0.224 0.000 2.383 36 V HA 0.194 4.268 4.120 -0.077 0.000 0.275 36 V C 0.363 176.365 176.094 -0.153 0.000 1.036 36 V CA -0.432 61.757 62.300 -0.185 0.000 0.889 36 V CB 1.393 33.140 31.823 -0.126 0.000 0.985 36 V HN 0.975 nan 8.190 nan 0.000 0.459 37 C N 6.663 125.864 119.300 -0.164 0.000 2.227 37 C HA 0.835 5.249 4.460 -0.077 0.000 0.333 37 C C 0.521 175.476 174.990 -0.058 0.000 1.145 37 C CA 0.356 59.302 59.018 -0.120 0.000 1.643 37 C CB -1.635 26.013 27.740 -0.153 0.000 2.185 37 C HN 1.120 nan 8.230 nan 0.000 0.497 38 A N 4.567 127.399 122.820 0.020 0.000 2.483 38 A HA 0.543 4.817 4.320 -0.077 0.000 0.306 38 A C -1.505 176.209 177.584 0.216 0.000 1.137 38 A CA -0.391 51.741 52.037 0.159 0.000 0.626 38 A CB 0.386 19.473 19.000 0.145 0.000 1.352 38 A HN 0.651 nan 8.150 nan 0.000 0.508 39 D N 0.428 120.991 120.400 0.271 0.000 2.249 39 D HA 0.493 5.087 4.640 -0.077 0.000 0.246 39 D C 1.244 177.572 176.300 0.046 0.000 1.114 39 D CA 0.423 54.492 54.000 0.115 0.000 0.854 39 D CB 1.848 42.618 40.800 -0.050 0.000 1.132 39 D HN 0.664 nan 8.370 nan 0.000 0.461 40 A N 3.491 126.332 122.820 0.036 0.000 1.908 40 A HA -0.176 4.098 4.320 -0.077 0.000 0.218 40 A C 2.080 179.665 177.584 0.002 0.000 1.181 40 A CA 1.800 53.849 52.037 0.020 0.000 0.627 40 A CB -0.600 18.413 19.000 0.022 0.000 0.818 40 A HN 0.692 nan 8.150 nan 0.000 0.445 41 T N 0.057 114.605 114.554 -0.010 0.000 2.746 41 T HA -0.151 4.153 4.350 -0.077 0.000 0.267 41 T C 1.830 176.510 174.700 -0.032 0.000 1.039 41 T CA 1.511 63.597 62.100 -0.023 0.000 1.142 41 T CB -0.413 68.435 68.868 -0.033 0.000 0.866 41 T HN 0.355 nan 8.240 nan 0.000 0.444 42 L N 1.128 122.323 121.223 -0.047 0.000 1.990 42 L HA -0.055 4.239 4.340 -0.077 0.000 0.213 42 L C 2.148 179.003 176.870 -0.024 0.000 1.072 42 L CA 1.736 56.545 54.840 -0.053 0.000 0.755 42 L CB -0.747 41.269 42.059 -0.072 0.000 0.889 42 L HN 0.267 nan 8.230 nan 0.000 0.432 43 L N -1.019 120.199 121.223 -0.010 0.000 2.056 43 L HA -0.178 4.116 4.340 -0.077 0.000 0.207 43 L C 2.540 179.405 176.870 -0.009 0.000 1.078 43 L CA 1.738 56.574 54.840 -0.007 0.000 0.749 43 L CB -1.410 40.647 42.059 -0.004 0.000 0.901 43 L HN 0.513 nan 8.230 nan 0.000 0.433 44 T N -3.283 111.266 114.554 -0.008 0.000 2.821 44 T HA -0.106 4.198 4.350 -0.077 0.000 0.267 44 T C 1.734 176.428 174.700 -0.010 0.000 1.046 44 T CA 1.208 63.303 62.100 -0.007 0.000 1.139 44 T CB -0.354 68.511 68.868 -0.005 0.000 0.871 44 T HN 0.184 nan 8.240 nan 0.000 0.454 45 N N 1.351 120.042 118.700 -0.015 0.000 2.106 45 N HA -0.002 4.692 4.740 -0.077 0.000 0.188 45 N C 2.036 177.537 175.510 -0.014 0.000 1.029 45 N CA 1.057 54.097 53.050 -0.017 0.000 0.848 45 N CB -0.483 37.989 38.487 -0.025 0.000 1.007 45 N HN 0.265 nan 8.380 nan 0.000 0.423 46 R N 1.135 121.627 120.500 -0.014 0.000 2.152 46 R HA 0.110 4.404 4.340 -0.077 0.000 0.232 46 R C 1.800 178.096 176.300 -0.007 0.000 1.117 46 R CA 1.138 57.232 56.100 -0.010 0.000 0.981 46 R CB -0.690 29.606 30.300 -0.007 0.000 0.870 46 R HN 0.235 nan 8.270 nan 0.000 0.451 47 A N 0.426 123.242 122.820 -0.007 0.000 1.855 47 A HA 0.191 4.465 4.320 -0.077 0.000 0.215 47 A C 1.466 179.048 177.584 -0.004 0.000 1.191 47 A CA 1.067 53.101 52.037 -0.005 0.000 0.613 47 A CB -1.100 17.898 19.000 -0.004 0.000 0.829 47 A HN 0.456 nan 8.150 nan 0.000 0.442 51 G N 0.935 109.734 108.800 -0.000 0.000 2.153 51 G HA2 -0.276 3.638 3.960 -0.077 0.000 0.252 51 G HA3 -0.276 3.638 3.960 -0.077 0.000 0.252 51 G C 0.167 175.068 174.900 0.002 0.000 0.994 51 G CA 0.722 45.822 45.100 0.001 0.000 0.698 51 G HN 0.237 nan 8.290 nan 0.000 0.521 52 L N 1.472 122.696 121.223 0.003 0.000 2.322 52 L HA 0.557 4.851 4.340 -0.077 0.000 0.279 52 L C -1.478 175.395 176.870 0.005 0.000 1.036 52 L CA -2.319 52.523 54.840 0.005 0.000 0.807 52 L CB 1.819 43.881 42.059 0.006 0.000 1.226 52 L HN -0.025 nan 8.230 nan 0.000 0.433 53 P HA 0.374 nan 4.420 nan 0.000 0.281 53 P C -1.325 175.980 177.300 0.009 0.000 1.249 53 P CA -0.492 62.612 63.100 0.007 0.000 0.810 53 P CB 2.238 33.942 31.700 0.007 0.000 1.008 54 L N 1.240 122.468 121.223 0.008 0.000 2.588 54 L HA 0.447 4.741 4.340 -0.077 0.000 0.263 54 L C -1.304 175.572 176.870 0.010 0.000 0.935 54 L CA 0.121 54.966 54.840 0.009 0.000 0.891 54 L CB 1.990 44.051 42.059 0.004 0.000 1.318 54 L HN 0.319 nan 8.230 nan 0.000 0.409 55 T N 5.757 120.320 114.554 0.014 0.000 2.812 55 T HA 0.666 4.970 4.350 -0.077 0.000 0.282 55 T C -0.676 174.035 174.700 0.018 0.000 0.990 55 T CA -0.346 61.764 62.100 0.015 0.000 0.960 55 T CB 1.186 70.065 68.868 0.017 0.000 0.948 55 T HN 0.468 nan 8.240 nan 0.000 0.438 56 L N 4.325 125.559 121.223 0.017 0.000 2.307 56 L HA 0.639 4.933 4.340 -0.077 0.000 0.284 56 L C 0.350 177.237 176.870 0.028 0.000 1.023 56 L CA -1.015 53.838 54.840 0.021 0.000 0.810 56 L CB 1.330 43.400 42.059 0.019 0.000 1.231 56 L HN 0.536 nan 8.230 nan 0.000 0.423 57 R N 2.328 122.850 120.500 0.037 0.000 2.589 57 R HA 0.632 4.926 4.340 -0.077 0.000 0.293 57 R C -2.822 173.516 176.300 0.062 0.000 0.963 57 R CA -2.209 53.917 56.100 0.044 0.000 0.905 57 R CB 0.862 31.189 30.300 0.045 0.000 1.144 57 R HN 0.209 nan 8.270 nan 0.000 0.459 58 P HA -0.085 nan 4.420 nan 0.000 0.271 58 P C -1.161 176.219 177.300 0.133 0.000 1.216 58 P CA -0.281 62.872 63.100 0.089 0.000 0.771 58 P CB 0.239 31.974 31.700 0.057 0.000 0.864 59 Y N 2.537 122.861 120.300 0.040 0.000 2.569 59 Y HA 0.175 4.679 4.550 -0.076 0.000 0.332 59 Y C -0.296 175.636 175.900 0.053 0.000 1.120 59 Y CA 0.192 58.328 58.100 0.060 0.000 1.416 59 Y CB 0.092 38.607 38.460 0.092 0.000 1.210 59 Y HN 0.233 nan 8.280 nan 0.000 0.528 60 S N 9.363 124.886 115.700 -0.295 0.000 2.252 60 S HA 0.191 4.615 4.470 -0.077 0.000 0.187 60 S C -1.790 172.546 174.600 -0.441 0.000 1.587 60 S CA -0.934 57.064 58.200 -0.338 0.000 1.215 60 S CB 1.036 64.160 63.200 -0.127 0.000 1.085 60 S HN 0.685 nan 8.310 nan 0.000 0.466 61 P HA -0.137 nan 4.420 nan 0.000 0.218 61 P C 0.629 177.810 177.300 -0.199 0.000 1.146 61 P CA 1.198 64.018 63.100 -0.466 0.000 0.813 61 P CB 0.167 31.586 31.700 -0.468 0.000 0.778 62 N N -0.702 117.895 118.700 -0.172 0.000 2.494 62 N HA 0.011 4.705 4.740 -0.077 0.000 0.182 62 N C 0.587 176.057 175.510 -0.067 0.000 1.076 62 N CA 0.477 53.469 53.050 -0.096 0.000 0.908 62 N CB -0.163 38.275 38.487 -0.081 0.000 0.967 62 N HN 0.139 nan 8.380 nan 0.000 0.449 63 S N 0.958 116.615 115.700 -0.071 0.000 2.654 63 S HA 0.490 4.914 4.470 -0.077 0.000 0.283 63 S C -2.396 172.194 174.600 -0.016 0.000 1.180 63 S CA -1.022 57.156 58.200 -0.036 0.000 1.021 63 S CB 1.651 64.833 63.200 -0.030 0.000 1.018 63 S HN -0.007 nan 8.310 nan 0.000 0.532 64 P HA 0.286 nan 4.420 nan 0.000 0.271 64 P C -1.026 176.295 177.300 0.035 0.000 1.216 64 P CA -0.326 62.784 63.100 0.016 0.000 0.776 64 P CB 0.295 32.004 31.700 0.015 0.000 0.881 65 A N 3.196 126.049 122.820 0.053 0.000 2.498 65 A HA 0.217 4.491 4.320 -0.077 0.000 0.239 65 A C 0.001 177.623 177.584 0.064 0.000 1.068 65 A CA 0.205 52.289 52.037 0.079 0.000 0.766 65 A CB -0.199 18.857 19.000 0.094 0.000 1.003 65 A HN 0.449 nan 8.150 nan 0.000 0.497 66 Q N 1.678 121.521 119.800 0.070 0.000 2.356 66 Q HA 0.435 4.729 4.340 -0.077 0.000 0.270 66 Q C -2.689 173.355 176.000 0.074 0.000 1.058 66 Q CA -2.254 53.586 55.803 0.061 0.000 0.802 66 Q CB 1.772 30.542 28.738 0.053 0.000 1.303 66 Q HN 0.539 nan 8.270 nan 0.000 0.444 67 P HA -0.060 nan 4.420 nan 0.000 0.265 67 P C -0.310 177.056 177.300 0.110 0.000 1.193 67 P CA -0.065 63.093 63.100 0.097 0.000 0.765 67 P CB 0.646 32.395 31.700 0.081 0.000 0.823 68 Q N 2.277 122.172 119.800 0.158 0.000 2.271 68 Q HA 0.150 4.444 4.340 -0.077 0.000 0.273 68 Q C 0.069 176.172 176.000 0.171 0.000 1.051 68 Q CA 0.348 56.253 55.803 0.171 0.000 0.901 68 Q CB -0.128 28.737 28.738 0.212 0.000 1.174 68 Q HN 0.488 nan 8.270 nan 0.000 0.385 69 T N 0.859 115.479 114.554 0.110 0.000 2.897 69 T HA 0.670 4.974 4.350 -0.077 0.000 0.294 69 T C 0.134 174.881 174.700 0.079 0.000 1.004 69 T CA -0.543 61.600 62.100 0.072 0.000 1.106 69 T CB 1.174 70.069 68.868 0.046 0.000 0.949 69 T HN 0.712 nan 8.240 nan 0.000 0.520 70 A N 1.585 124.429 122.820 0.040 0.000 2.587 70 A HA 0.471 4.745 4.320 -0.077 0.000 0.235 70 A C 1.687 179.297 177.584 0.043 0.000 1.044 70 A CA 0.252 52.310 52.037 0.035 0.000 0.754 70 A CB -1.360 17.634 19.000 -0.009 0.000 0.968 70 A HN 2.420 nan 8.150 nan 0.000 0.509 71 G N 1.269 110.102 108.800 0.055 0.000 2.143 71 G HA2 -0.031 3.883 3.960 -0.077 0.000 0.249 71 G HA3 -0.031 3.883 3.960 -0.077 0.000 0.249 71 G C 0.433 175.357 174.900 0.040 0.000 0.981 71 G CA 1.151 46.275 45.100 0.040 0.000 0.665 71 G HN 2.638 nan 8.290 nan 0.000 0.528 72 T N -2.198 112.389 114.554 0.056 0.000 2.864 72 T HA 0.820 5.124 4.350 -0.077 0.000 0.299 72 T C -0.694 174.032 174.700 0.043 0.000 1.166 72 T CA -0.853 61.274 62.100 0.045 0.000 1.007 72 T CB 2.928 71.824 68.868 0.047 0.000 1.219 72 T HN 0.777 nan 8.240 nan 0.000 0.506 73 L N 0.600 121.835 121.223 0.020 0.000 2.465 73 L HA 0.607 4.900 4.340 -0.077 0.000 0.257 73 L C -0.431 176.443 176.870 0.006 0.000 0.988 73 L CA -1.052 53.783 54.840 -0.007 0.000 0.827 73 L CB 2.928 44.963 42.059 -0.039 0.000 1.397 73 L HN 0.797 nan 8.230 nan 0.000 0.410 74 T N 2.405 116.958 114.554 -0.001 0.000 2.837 74 T HA 0.545 4.849 4.350 -0.077 0.000 0.285 74 T C -0.645 174.065 174.700 0.016 0.000 0.984 74 T CA -0.278 61.844 62.100 0.037 0.000 1.049 74 T CB 1.550 70.463 68.868 0.074 0.000 0.947 74 T HN 0.235 nan 8.240 nan 0.000 0.472 75 L N 3.966 125.221 121.223 0.053 0.000 2.329 75 L HA 0.687 4.981 4.340 -0.077 0.000 0.279 75 L C -1.171 175.746 176.870 0.078 0.000 1.014 75 L CA -0.912 53.950 54.840 0.036 0.000 0.814 75 L CB 1.387 43.470 42.059 0.040 0.000 1.257 75 L HN 0.515 nan 8.230 nan 0.000 0.424 76 L N 8.226 129.457 121.223 0.014 0.000 2.313 76 L HA 0.608 4.902 4.340 -0.077 0.000 0.273 76 L C -2.359 174.539 176.870 0.047 0.000 1.028 76 L CA -2.004 52.860 54.840 0.040 0.000 0.871 76 L CB 0.778 42.772 42.059 -0.108 0.000 1.242 76 L HN 0.443 nan 8.230 nan 0.000 0.434 77 P HA 0.096 nan 4.420 nan 0.000 0.267 77 P C -1.067 176.286 177.300 0.089 0.000 1.205 77 P CA 0.120 63.270 63.100 0.082 0.000 0.765 77 P CB 1.364 33.112 31.700 0.080 0.000 0.828 78 V N 3.056 123.041 119.914 0.119 0.000 2.668 78 V HA 0.498 4.572 4.120 -0.077 0.000 0.304 78 V C 0.152 176.397 176.094 0.253 0.000 1.071 78 V CA -0.943 61.444 62.300 0.145 0.000 0.894 78 V CB 1.911 33.774 31.823 0.066 0.000 1.008 78 V HN 0.724 nan 8.190 nan 0.000 0.425 79 A N 5.331 128.268 122.820 0.195 0.000 2.331 79 A HA 0.767 5.041 4.320 -0.077 0.000 0.283 79 A C -0.185 177.484 177.584 0.142 0.000 1.142 79 A CA -0.358 51.762 52.037 0.139 0.000 0.812 79 A CB 0.302 19.344 19.000 0.070 0.000 1.074 79 A HN 0.849 nan 8.150 nan 0.000 0.497 80 L N 1.608 122.770 121.223 -0.100 0.000 2.483 80 L HA 0.110 4.404 4.340 -0.077 0.000 0.275 80 L C 1.518 178.347 176.870 -0.069 0.000 1.220 80 L CA -0.251 54.416 54.840 -0.288 0.000 0.833 80 L CB 0.328 42.151 42.059 -0.392 0.000 1.102 80 L HN 0.824 nan 8.230 nan 0.000 0.490 81 R N 1.290 121.774 120.500 -0.027 0.000 2.189 81 R HA 0.311 4.605 4.340 -0.077 0.000 0.203 81 R C -0.166 176.122 176.300 -0.020 0.000 1.012 81 R CA 0.549 56.657 56.100 0.013 0.000 1.015 81 R CB 0.181 30.524 30.300 0.071 0.000 0.938 81 R HN 0.727 nan 8.270 nan 0.000 0.472 82 A N -0.063 122.725 122.820 -0.053 0.000 2.556 82 A HA 0.688 4.962 4.320 -0.077 0.000 0.294 82 A C -2.714 174.820 177.584 -0.083 0.000 1.091 82 A CA -1.789 50.216 52.037 -0.054 0.000 0.704 82 A CB 1.039 20.018 19.000 -0.035 0.000 1.300 82 A HN -0.126 nan 8.150 nan 0.000 0.406 83 P HA 0.295 nan 4.420 nan 0.000 0.266 83 P C -0.758 176.495 177.300 -0.079 0.000 1.195 83 P CA 0.038 63.096 63.100 -0.071 0.000 0.768 83 P CB 0.575 32.245 31.700 -0.050 0.000 0.838 84 V N 3.345 123.206 119.914 -0.088 0.000 2.483 84 V HA 0.370 4.444 4.120 -0.077 0.000 0.295 84 V C 0.220 176.278 176.094 -0.061 0.000 1.035 84 V CA -0.089 62.160 62.300 -0.085 0.000 0.896 84 V CB 1.789 33.548 31.823 -0.107 0.000 0.986 84 V HN 0.487 nan 8.190 nan 0.000 0.447 85 T N 4.143 118.664 114.554 -0.054 0.000 2.815 85 T HA 0.568 4.872 4.350 -0.077 0.000 0.289 85 T C 0.236 174.912 174.700 -0.040 0.000 1.000 85 T CA -0.222 61.853 62.100 -0.042 0.000 0.958 85 T CB 1.321 70.166 68.868 -0.038 0.000 0.944 85 T HN 0.976 nan 8.240 nan 0.000 0.442 86 A N 2.128 124.928 122.820 -0.033 0.000 2.584 86 A HA 0.465 4.739 4.320 -0.077 0.000 0.239 86 A C 1.646 179.213 177.584 -0.028 0.000 1.043 86 A CA 0.761 52.782 52.037 -0.026 0.000 0.756 86 A CB -0.754 18.236 19.000 -0.017 0.000 0.963 86 A HN 1.729 nan 8.150 nan 0.000 0.511 87 G N 1.262 110.044 108.800 -0.029 0.000 2.199 87 G HA2 -0.224 3.690 3.960 -0.077 0.000 0.254 87 G HA3 -0.224 3.690 3.960 -0.077 0.000 0.254 87 G C 0.094 174.964 174.900 -0.049 0.000 0.982 87 G CA 0.628 45.709 45.100 -0.033 0.000 0.632 87 G HN 1.055 nan 8.290 nan 0.000 0.529 88 Q N 0.045 119.811 119.800 -0.057 0.000 2.331 88 Q HA 0.674 4.968 4.340 -0.077 0.000 0.267 88 Q C -0.120 175.825 176.000 -0.091 0.000 1.006 88 Q CA -0.749 55.013 55.803 -0.068 0.000 0.818 88 Q CB 2.136 30.842 28.738 -0.053 0.000 1.276 88 Q HN 0.345 nan 8.270 nan 0.000 0.450 89 L N 1.790 122.939 121.223 -0.124 0.000 2.331 89 L HA 0.548 4.842 4.340 -0.077 0.000 0.278 89 L C -0.074 176.732 176.870 -0.105 0.000 1.106 89 L CA -0.446 54.303 54.840 -0.153 0.000 0.824 89 L CB 0.778 42.686 42.059 -0.252 0.000 1.142 89 L HN 0.641 nan 8.230 nan 0.000 0.443 90 A N 2.862 125.628 122.820 -0.091 0.000 2.310 90 A HA 0.469 4.743 4.320 -0.077 0.000 0.304 90 A C 0.786 178.334 177.584 -0.061 0.000 1.231 90 A CA -0.632 51.366 52.037 -0.065 0.000 0.799 90 A CB 1.170 20.136 19.000 -0.056 0.000 1.162 90 A HN 0.666 nan 8.150 nan 0.000 0.486 91 V N 1.440 121.322 119.914 -0.053 0.000 2.370 91 V HA -0.283 3.791 4.120 -0.077 0.000 0.252 91 V C 1.732 177.797 176.094 -0.048 0.000 1.068 91 V CA 2.606 64.871 62.300 -0.059 0.000 1.061 91 V CB -1.203 30.598 31.823 -0.037 0.000 0.656 91 V HN 0.815 nan 8.190 nan 0.000 0.455 92 E N 1.254 121.459 120.200 0.009 0.000 2.160 92 E HA -0.166 4.138 4.350 -0.077 0.000 0.195 92 E C 1.930 178.583 176.600 0.088 0.000 0.991 92 E CA 1.689 58.144 56.400 0.092 0.000 0.810 92 E CB -0.637 29.105 29.700 0.069 0.000 0.742 92 E HN 0.812 nan 8.360 nan 0.000 0.466 93 N N -0.211 118.498 118.700 0.015 0.000 2.521 93 N HA -0.015 4.679 4.740 -0.077 0.000 0.188 93 N C 1.583 177.112 175.510 0.032 0.000 1.146 93 N CA 0.250 53.325 53.050 0.042 0.000 0.893 93 N CB 0.178 38.654 38.487 -0.019 0.000 0.975 93 N HN 0.199 nan 8.380 nan 0.000 0.451 94 G N 0.521 109.255 108.800 -0.110 0.000 2.422 94 G HA2 -0.243 3.671 3.960 -0.077 0.000 0.218 94 G HA3 -0.243 3.671 3.960 -0.077 0.000 0.218 94 G C 1.156 175.895 174.900 -0.268 0.000 1.146 94 G CA 0.629 45.580 45.100 -0.249 0.000 0.769 94 G HN 0.438 nan 8.290 nan 0.000 0.547 95 H N -1.077 117.978 119.070 -0.025 0.000 2.421 95 H HA -0.101 4.409 4.556 -0.076 0.000 0.298 95 H C 2.143 177.474 175.328 0.006 0.000 1.087 95 H CA 1.379 57.419 56.048 -0.014 0.000 1.330 95 H CB -0.322 29.450 29.762 0.016 0.000 1.388 95 H HN 0.549 nan 8.280 nan 0.000 0.526 96 Y N 1.777 122.091 120.300 0.024 0.000 2.163 96 Y HA -0.176 4.328 4.550 -0.077 0.000 0.288 96 Y C 2.401 178.262 175.900 -0.064 0.000 1.136 96 Y CA 1.017 59.111 58.100 -0.009 0.000 1.147 96 Y CB -0.571 37.880 38.460 -0.016 0.000 0.987 96 Y HN -0.137 nan 8.280 nan 0.000 0.509 97 V N -0.275 119.521 119.914 -0.195 0.000 2.255 97 V HA -0.334 3.740 4.120 -0.077 0.000 0.247 97 V C 2.412 178.252 176.094 -0.423 0.000 1.051 97 V CA 1.979 64.050 62.300 -0.382 0.000 1.018 97 V CB -1.034 30.620 31.823 -0.282 0.000 0.641 97 V HN 0.397 nan 8.190 nan 0.000 0.445 98 V N -0.135 119.555 119.914 -0.373 0.000 2.407 98 V HA -0.286 3.788 4.120 -0.077 0.000 0.248 98 V C 2.460 178.416 176.094 -0.230 0.000 1.055 98 V CA 2.273 64.339 62.300 -0.390 0.000 1.049 98 V CB -0.581 31.087 31.823 -0.259 0.000 0.662 98 V HN 0.684 nan 8.190 nan 0.000 0.455 99 E N 0.480 120.591 120.200 -0.148 0.000 2.110 99 E HA -0.238 4.066 4.350 -0.077 0.000 0.193 99 E C 2.304 178.839 176.600 -0.108 0.000 0.988 99 E CA 1.842 58.203 56.400 -0.065 0.000 0.804 99 E CB -0.103 29.584 29.700 -0.022 0.000 0.745 99 E HN 0.806 nan 8.360 nan 0.000 0.458 100 T N -0.633 113.762 114.554 -0.265 0.000 2.821 100 T HA -0.124 4.180 4.350 -0.077 0.000 0.267 100 T C 2.043 176.703 174.700 -0.067 0.000 1.046 100 T CA 1.061 63.030 62.100 -0.218 0.000 1.139 100 T CB -0.424 68.219 68.868 -0.375 0.000 0.871 100 T HN 0.139 nan 8.240 nan 0.000 0.454 101 L N 1.015 122.178 121.223 -0.100 0.000 2.056 101 L HA 0.055 4.349 4.340 -0.077 0.000 0.207 101 L C 3.402 180.500 176.870 0.378 0.000 1.078 101 L CA 1.258 56.146 54.840 0.081 0.000 0.749 101 L CB -0.961 40.832 42.059 -0.443 0.000 0.901 101 L HN 0.384 nan 8.230 nan 0.000 0.433 102 A N 0.444 123.450 122.820 0.310 0.000 1.877 102 A HA -0.258 4.016 4.320 -0.077 0.000 0.216 102 A C 2.377 180.123 177.584 0.269 0.000 1.186 102 A CA 1.953 54.257 52.037 0.446 0.000 0.620 102 A CB -0.508 18.705 19.000 0.354 0.000 0.822 102 A HN 0.288 nan 8.150 nan 0.000 0.443 103 R N 0.201 120.801 120.500 0.167 0.000 2.081 103 R HA -0.026 4.268 4.340 -0.077 0.000 0.235 103 R C 2.142 178.530 176.300 0.146 0.000 1.131 103 R CA 2.046 58.224 56.100 0.129 0.000 0.960 103 R CB -0.949 29.398 30.300 0.078 0.000 0.856 103 R HN 0.392 nan 8.270 nan 0.000 0.436 104 A N -0.275 122.616 122.820 0.119 0.000 1.902 104 A HA -0.184 4.090 4.320 -0.077 0.000 0.217 104 A C 2.664 180.279 177.584 0.051 0.000 1.181 104 A CA 1.592 53.663 52.037 0.056 0.000 0.623 104 A CB -1.410 17.588 19.000 -0.003 0.000 0.818 104 A HN 0.603 nan 8.150 nan 0.000 0.443 105 C N -0.133 119.267 119.300 0.166 0.000 2.432 105 C HA -0.132 4.282 4.460 -0.077 0.000 0.277 105 C C 2.277 177.255 174.990 -0.019 0.000 1.249 105 C CA 1.608 60.680 59.018 0.091 0.000 1.725 105 C CB -1.333 26.710 27.740 0.506 0.000 2.028 105 C HN 0.650 nan 8.230 nan 0.000 0.477 106 D N 0.146 120.597 120.400 0.085 0.000 2.178 106 D HA -0.028 4.566 4.640 -0.077 0.000 0.201 106 D C 2.313 178.597 176.300 -0.026 0.000 0.980 106 D CA 1.667 55.693 54.000 0.042 0.000 0.842 106 D CB -0.851 39.992 40.800 0.071 0.000 0.948 106 D HN 0.685 nan 8.370 nan 0.000 0.472 107 G N -0.025 108.782 108.800 0.012 0.000 2.422 107 G HA2 -0.221 3.693 3.960 -0.077 0.000 0.218 107 G HA3 -0.221 3.693 3.960 -0.077 0.000 0.218 107 G C 1.822 176.602 174.900 -0.200 0.000 1.140 107 G CA 0.692 45.721 45.100 -0.118 0.000 0.775 107 G HN 0.321 nan 8.290 nan 0.000 0.545 108 C N 0.189 119.365 119.300 -0.208 0.000 2.450 108 C HA 0.211 4.625 4.460 -0.077 0.000 0.279 108 C C 2.777 177.596 174.990 -0.286 0.000 1.335 108 C CA 0.139 58.905 59.018 -0.420 0.000 1.749 108 C CB -0.842 26.154 27.740 -1.240 0.000 1.963 108 C HN 0.406 nan 8.230 nan 0.000 0.501 109 L N 0.982 122.087 121.223 -0.197 0.000 2.240 109 L HA -0.030 4.264 4.340 -0.077 0.000 0.211 109 L C 1.883 178.740 176.870 -0.021 0.000 1.106 109 L CA 1.022 55.859 54.840 -0.005 0.000 0.793 109 L CB -0.555 41.537 42.059 0.055 0.000 0.927 109 L HN 0.415 nan 8.230 nan 0.000 0.446 110 N N -0.079 118.576 118.700 -0.075 0.000 2.353 110 N HA 0.040 4.734 4.740 -0.077 0.000 0.185 110 N C 1.435 176.886 175.510 -0.099 0.000 1.098 110 N CA 1.004 54.008 53.050 -0.077 0.000 0.872 110 N CB 1.011 39.442 38.487 -0.093 0.000 0.970 110 N HN 0.376 nan 8.380 nan 0.000 0.467 111 G N 1.023 109.751 108.800 -0.121 0.000 2.175 111 G HA2 -0.288 3.626 3.960 -0.077 0.000 0.244 111 G HA3 -0.288 3.626 3.960 -0.077 0.000 0.244 111 G C 0.891 175.679 174.900 -0.186 0.000 0.982 111 G CA 0.392 45.426 45.100 -0.110 0.000 0.641 111 G HN 0.377 nan 8.290 nan 0.000 0.527 112 E N -0.920 119.066 120.200 -0.357 0.000 2.077 112 E HA 0.056 4.360 4.350 -0.077 0.000 0.193 112 E C 0.243 176.452 176.600 -0.652 0.000 0.989 112 E CA 0.982 57.014 56.400 -0.613 0.000 0.800 112 E CB -0.011 29.010 29.700 -1.132 0.000 0.746 112 E HN 0.540 nan 8.360 nan 0.000 0.452 113 F N -1.700 118.202 119.950 -0.080 0.000 2.532 113 F HA 0.441 4.922 4.527 -0.077 0.000 0.321 113 F C 0.682 176.423 175.800 -0.098 0.000 1.089 113 F CA -0.853 57.084 58.000 -0.105 0.000 0.926 113 F CB 1.372 40.268 39.000 -0.174 0.000 1.168 113 F HN -0.223 nan 8.300 nan 0.000 0.459 114 A N 1.357 124.252 122.820 0.124 0.000 2.072 114 A HA 0.665 4.939 4.320 -0.077 0.000 0.216 114 A C 0.693 178.302 177.584 0.042 0.000 1.156 114 A CA 1.045 53.117 52.037 0.057 0.000 0.701 114 A CB -0.245 18.782 19.000 0.045 0.000 0.816 114 A HN 0.940 nan 8.150 nan 0.000 0.458 115 A N -1.642 121.194 122.820 0.028 0.000 2.601 115 A HA 0.589 4.863 4.320 -0.077 0.000 0.291 115 A C -1.751 175.800 177.584 -0.054 0.000 1.075 115 A CA -0.463 51.578 52.037 0.007 0.000 0.671 115 A CB 0.525 19.516 19.000 -0.014 0.000 1.277 115 A HN 0.928 nan 8.150 nan 0.000 0.417 116 L N 1.048 122.241 121.223 -0.050 0.000 2.356 116 L HA 0.861 5.155 4.340 -0.077 0.000 0.277 116 L C -1.681 175.133 176.870 -0.093 0.000 0.996 116 L CA -0.409 54.358 54.840 -0.123 0.000 0.822 116 L CB 1.172 43.123 42.059 -0.180 0.000 1.256 116 L HN 0.496 nan 8.230 nan 0.000 0.413 117 I N 3.980 124.504 120.570 -0.077 0.000 2.410 117 I HA 0.473 4.597 4.170 -0.077 0.000 0.286 117 I C 0.048 176.169 176.117 0.007 0.000 1.009 117 I CA -0.163 61.116 61.300 -0.036 0.000 1.111 117 I CB 1.994 40.014 38.000 0.034 0.000 1.262 117 I HN 0.716 nan 8.210 nan 0.000 0.443 118 T N 2.177 116.696 114.554 -0.058 0.000 2.829 118 T HA 0.801 5.105 4.350 -0.077 0.000 0.282 118 T C 0.353 174.997 174.700 -0.094 0.000 0.990 118 T CA -0.785 61.336 62.100 0.035 0.000 1.028 118 T CB 1.449 70.383 68.868 0.111 0.000 0.951 118 T HN 0.669 nan 8.240 nan 0.000 0.460 119 G N 2.830 111.686 108.800 0.094 0.000 2.547 119 G HA2 0.612 4.526 3.960 -0.077 0.000 0.291 119 G HA3 0.612 4.526 3.960 -0.077 0.000 0.291 119 G C -2.538 172.427 174.900 0.109 0.000 1.211 119 G CA -1.823 43.307 45.100 0.049 0.000 0.950 119 G HN 0.720 nan 8.290 nan 0.000 0.504 120 P HA 0.226 nan 4.420 nan 0.000 0.271 120 P C -0.189 177.138 177.300 0.044 0.000 1.216 120 P CA 0.036 63.190 63.100 0.089 0.000 0.776 120 P CB 1.334 33.109 31.700 0.126 0.000 0.881 121 V N 0.083 119.969 119.914 -0.047 0.000 2.914 121 V HA 0.495 4.569 4.120 -0.077 0.000 0.314 121 V C -0.421 175.641 176.094 -0.053 0.000 1.084 121 V CA -0.812 61.401 62.300 -0.145 0.000 0.963 121 V CB 2.102 33.652 31.823 -0.455 0.000 1.025 121 V HN 0.638 nan 8.190 nan 0.000 0.432 122 H N 2.589 121.575 119.070 -0.141 0.000 2.581 122 H HA 0.387 4.897 4.556 -0.076 0.000 0.308 122 H C 0.680 175.924 175.328 -0.139 0.000 1.040 122 H CA -0.092 55.898 56.048 -0.096 0.000 1.231 122 H CB 1.855 31.570 29.762 -0.078 0.000 1.396 122 H HN 1.023 nan 8.280 nan 0.000 0.467 123 K N 3.130 123.390 120.400 -0.234 0.000 2.057 123 K HA -0.095 4.178 4.320 -0.077 0.000 0.207 123 K C 1.854 178.415 176.600 -0.066 0.000 1.049 123 K CA 1.439 57.681 56.287 -0.075 0.000 0.931 123 K CB -0.230 32.299 32.500 0.048 0.000 0.714 123 K HN 0.743 nan 8.250 nan 0.000 0.440 124 G N 0.979 109.695 108.800 -0.140 0.000 2.491 124 G HA2 -0.296 3.618 3.960 -0.077 0.000 0.218 124 G HA3 -0.296 3.618 3.960 -0.077 0.000 0.218 124 G C 1.494 176.475 174.900 0.134 0.000 1.180 124 G CA 1.012 46.146 45.100 0.057 0.000 0.774 124 G HN 0.287 nan 8.290 nan 0.000 0.562 125 V N 0.859 120.937 119.914 0.275 0.000 2.407 125 V HA -0.108 3.966 4.120 -0.077 0.000 0.248 125 V C 2.764 178.815 176.094 -0.071 0.000 1.055 125 V CA 1.783 64.105 62.300 0.037 0.000 1.049 125 V CB -0.279 31.509 31.823 -0.059 0.000 0.662 125 V HN 0.467 nan 8.190 nan 0.000 0.455 126 I N 0.440 120.926 120.570 -0.140 0.000 2.179 126 I HA -0.266 3.858 4.170 -0.077 0.000 0.242 126 I C 2.247 178.266 176.117 -0.164 0.000 1.088 126 I CA 2.386 63.518 61.300 -0.280 0.000 1.357 126 I CB -0.587 37.061 38.000 -0.586 0.000 1.051 126 I HN 0.418 nan 8.210 nan 0.000 0.409 127 N N 0.523 119.183 118.700 -0.067 0.000 2.188 127 N HA -0.182 4.512 4.740 -0.077 0.000 0.184 127 N C 1.171 176.675 175.510 -0.010 0.000 1.018 127 N CA 1.115 54.165 53.050 -0.000 0.000 0.858 127 N CB -0.018 38.493 38.487 0.041 0.000 0.989 127 N HN 0.273 nan 8.380 nan 0.000 0.426 128 D N 0.515 120.906 120.400 -0.015 0.000 2.310 128 D HA -0.031 4.563 4.640 -0.077 0.000 0.212 128 D C 1.355 177.641 176.300 -0.024 0.000 0.965 128 D CA 0.360 54.354 54.000 -0.010 0.000 0.879 128 D CB -0.129 40.669 40.800 -0.003 0.000 0.921 128 D HN 0.263 nan 8.370 nan 0.000 0.510 129 A N -0.267 122.514 122.820 -0.065 0.000 2.238 129 A HA 0.414 4.688 4.320 -0.077 0.000 0.208 129 A C 1.710 179.280 177.584 -0.024 0.000 1.177 129 A CA 0.860 52.851 52.037 -0.077 0.000 0.804 129 A CB -0.249 18.607 19.000 -0.240 0.000 0.823 129 A HN 0.215 nan 8.150 nan 0.000 0.482 130 G N -0.798 107.995 108.800 -0.011 0.000 2.137 130 G HA2 -0.206 3.708 3.960 -0.077 0.000 0.237 130 G HA3 -0.206 3.708 3.960 -0.077 0.000 0.237 130 G C -0.030 174.892 174.900 0.037 0.000 1.002 130 G CA 0.212 45.328 45.100 0.027 0.000 0.702 130 G HN 0.476 nan 8.290 nan 0.000 0.515 131 I N 1.344 121.911 120.570 -0.006 0.000 2.304 131 I HA 0.278 4.402 4.170 -0.077 0.000 0.291 131 I C -2.020 174.149 176.117 0.087 0.000 1.018 131 I CA -2.364 58.949 61.300 0.021 0.000 1.260 131 I CB 1.583 39.530 38.000 -0.089 0.000 1.390 131 I HN -0.163 nan 8.210 nan 0.000 0.475 132 P HA 0.075 nan 4.420 nan 0.000 0.263 132 P C -0.990 176.461 177.300 0.252 0.000 1.195 132 P CA 0.371 63.555 63.100 0.141 0.000 0.762 132 P CB 0.115 31.880 31.700 0.108 0.000 0.799 133 F N 2.596 122.564 119.950 0.030 0.000 2.911 133 F HA 0.182 4.663 4.527 -0.076 0.000 0.349 133 F C 0.566 176.378 175.800 0.021 0.000 1.222 133 F CA -0.326 57.698 58.000 0.040 0.000 1.164 133 F CB 0.888 39.881 39.000 -0.011 0.000 1.454 133 F HN 0.224 nan 8.300 nan 0.000 0.616 134 T N 1.696 116.091 114.554 -0.266 0.000 3.107 134 T HA 0.624 4.928 4.350 -0.077 0.000 0.249 134 T C 0.527 175.049 174.700 -0.298 0.000 1.096 134 T CA 0.421 62.406 62.100 -0.193 0.000 1.012 134 T CB -0.390 68.404 68.868 -0.124 0.000 0.977 134 T HN 1.629 nan 8.240 nan 0.000 0.527 135 G N -0.752 107.605 108.800 -0.737 0.000 2.333 135 G HA2 0.099 4.013 3.960 -0.077 0.000 0.330 135 G HA3 0.099 4.013 3.960 -0.077 0.000 0.330 135 G C -0.165 174.391 174.900 -0.572 0.000 1.465 135 G CA -0.162 44.668 45.100 -0.451 0.000 0.996 135 G HN 0.253 nan 8.290 nan 0.000 0.655 136 H N -0.523 118.444 119.070 -0.171 0.000 2.267 136 H HA -0.164 4.346 4.556 -0.077 0.000 0.297 136 H C 2.976 178.258 175.328 -0.078 0.000 1.080 136 H CA 3.014 59.041 56.048 -0.036 0.000 1.278 136 H CB 0.287 30.110 29.762 0.102 0.000 1.365 136 H HN 0.706 nan 8.280 nan 0.000 0.489 137 T N -1.360 113.260 114.554 0.109 0.000 2.867 137 T HA -0.106 4.198 4.350 -0.077 0.000 0.268 137 T C 1.717 176.454 174.700 0.063 0.000 1.057 137 T CA 1.449 63.626 62.100 0.129 0.000 1.136 137 T CB -0.163 68.758 68.868 0.087 0.000 0.874 137 T HN 0.331 nan 8.240 nan 0.000 0.466 138 E N 0.565 120.739 120.200 -0.044 0.000 2.118 138 E HA 0.011 4.315 4.350 -0.077 0.000 0.195 138 E C 1.527 178.049 176.600 -0.129 0.000 0.992 138 E CA 1.097 57.440 56.400 -0.095 0.000 0.804 138 E CB -0.626 28.980 29.700 -0.158 0.000 0.741 138 E HN 0.662 nan 8.360 nan 0.000 0.458 139 F N -0.034 119.695 119.950 -0.369 0.000 2.095 139 F HA -0.220 4.261 4.527 -0.077 0.000 0.298 139 F C 1.590 177.276 175.800 -0.189 0.000 1.104 139 F CA 1.374 59.156 58.000 -0.363 0.000 1.232 139 F CB -0.160 38.549 39.000 -0.486 0.000 0.987 139 F HN -0.026 nan 8.300 nan 0.000 0.475 140 F N 0.826 120.866 119.950 0.150 0.000 2.186 140 F HA -0.081 4.400 4.527 -0.078 0.000 0.299 140 F C 2.552 178.329 175.800 -0.039 0.000 1.090 140 F CA 1.419 59.476 58.000 0.095 0.000 1.307 140 F CB -1.283 37.835 39.000 0.197 0.000 1.019 140 F HN 0.131 nan 8.300 nan 0.000 0.489 141 E N 0.376 120.637 120.200 0.102 0.000 2.077 141 E HA -0.242 4.062 4.350 -0.077 0.000 0.193 141 E C 2.268 178.847 176.600 -0.034 0.000 0.989 141 E CA 1.369 57.777 56.400 0.012 0.000 0.800 141 E CB -0.160 29.535 29.700 -0.008 0.000 0.746 141 E HN 0.485 nan 8.360 nan 0.000 0.452 142 E N 0.590 120.734 120.200 -0.093 0.000 2.046 142 E HA -0.208 4.096 4.350 -0.077 0.000 0.190 142 E C 2.304 178.824 176.600 -0.133 0.000 0.982 142 E CA 0.728 57.055 56.400 -0.121 0.000 0.800 142 E CB -0.093 29.509 29.700 -0.163 0.000 0.756 142 E HN 0.114 nan 8.360 nan 0.000 0.449 143 R N 0.442 120.805 120.500 -0.227 0.000 2.152 143 R HA -0.077 4.217 4.340 -0.077 0.000 0.232 143 R C 2.259 178.553 176.300 -0.010 0.000 1.117 143 R CA 1.593 57.586 56.100 -0.178 0.000 0.981 143 R CB -0.100 30.001 30.300 -0.332 0.000 0.870 143 R HN 0.135 nan 8.270 nan 0.000 0.451 144 S N -0.602 115.130 115.700 0.054 0.000 2.593 144 S HA 0.028 4.452 4.470 -0.077 0.000 0.217 144 S C 0.385 175.009 174.600 0.039 0.000 0.966 144 S CA -0.014 58.250 58.200 0.107 0.000 0.914 144 S CB 0.283 63.582 63.200 0.164 0.000 0.776 144 S HN 0.414 nan 8.310 nan 0.000 0.523 145 Q N -0.300 119.501 119.800 0.002 0.000 2.494 145 Q HA -0.181 4.113 4.340 -0.077 0.000 0.266 145 Q C 0.237 176.227 176.000 -0.017 0.000 1.053 145 Q CA 0.443 56.240 55.803 -0.011 0.000 1.029 145 Q CB -2.375 26.361 28.738 -0.002 0.000 1.423 145 Q HN 0.846 nan 8.270 nan 0.000 0.516 146 A N 0.791 123.597 122.820 -0.023 0.000 2.425 146 A HA 0.186 4.460 4.320 -0.077 0.000 0.249 146 A C 1.005 178.570 177.584 -0.032 0.000 1.084 146 A CA 0.581 52.597 52.037 -0.035 0.000 0.781 146 A CB 0.643 19.611 19.000 -0.052 0.000 1.019 146 A HN 0.348 nan 8.150 nan 0.000 0.490 147 K N 0.306 120.686 120.400 -0.033 0.000 2.137 147 K HA 0.009 4.282 4.320 -0.077 0.000 0.202 147 K C 0.323 176.909 176.600 -0.023 0.000 1.052 147 K CA 1.378 57.649 56.287 -0.028 0.000 0.961 147 K CB -0.008 32.474 32.500 -0.030 0.000 0.741 147 K HN 0.578 nan 8.250 nan 0.000 0.452 148 K N 0.366 120.751 120.400 -0.025 0.000 2.543 148 K HA 0.215 4.489 4.320 -0.077 0.000 0.255 148 K C -1.520 175.070 176.600 -0.017 0.000 0.934 148 K CA -0.797 55.480 56.287 -0.016 0.000 0.810 148 K CB 2.089 34.583 32.500 -0.010 0.000 1.315 148 K HN -0.023 nan 8.250 nan 0.000 0.433 149 V N 0.594 120.502 119.914 -0.011 0.000 2.815 149 V HA 0.887 4.961 4.120 -0.077 0.000 0.314 149 V C -0.640 175.455 176.094 0.001 0.000 1.064 149 V CA -0.685 61.608 62.300 -0.010 0.000 0.952 149 V CB 1.674 33.490 31.823 -0.011 0.000 1.020 149 V HN 0.469 nan 8.190 nan 0.000 0.439 154 A N 2.613 125.450 122.820 0.029 0.000 2.566 154 A HA 0.971 5.245 4.320 -0.077 0.000 0.292 154 A C -0.232 177.380 177.584 0.046 0.000 1.112 154 A CA 0.314 52.373 52.037 0.038 0.000 0.707 154 A CB 2.004 21.038 19.000 0.056 0.000 1.302 154 A HN 0.928 nan 8.150 nan 0.000 0.409 155 T N -3.144 111.437 114.554 0.045 0.000 2.572 155 T HA 0.746 5.050 4.350 -0.077 0.000 0.244 155 T C 1.064 175.797 174.700 0.055 0.000 0.860 155 T CA 0.791 62.919 62.100 0.046 0.000 1.125 155 T CB 0.440 69.329 68.868 0.034 0.000 1.491 155 T HN 1.144 nan 8.240 nan 0.000 0.532 156 E N -0.427 119.802 120.200 0.048 0.000 2.276 156 E HA 0.317 4.621 4.350 -0.077 0.000 0.193 156 E C 1.830 178.454 176.600 0.039 0.000 0.983 156 E CA 1.112 57.542 56.400 0.051 0.000 0.861 156 E CB -1.099 28.628 29.700 0.047 0.000 0.817 156 E HN 0.906 nan 8.360 nan 0.000 0.485 157 E N -0.739 119.481 120.200 0.035 0.000 2.474 157 E HA 0.604 4.908 4.350 -0.077 0.000 0.195 157 E C 0.442 177.062 176.600 0.034 0.000 1.039 157 E CA 0.602 57.021 56.400 0.032 0.000 0.881 157 E CB 0.306 30.026 29.700 0.033 0.000 0.970 157 E HN 0.507 nan 8.360 nan 0.000 0.486 158 L N -0.160 121.082 121.223 0.033 0.000 2.565 158 L HA 0.535 4.829 4.340 -0.077 0.000 0.261 158 L C -1.661 175.219 176.870 0.016 0.000 0.932 158 L CA -0.632 54.230 54.840 0.036 0.000 0.878 158 L CB 2.383 44.487 42.059 0.076 0.000 1.333 158 L HN 0.050 nan 8.230 nan 0.000 0.409 159 R N 4.223 124.713 120.500 -0.017 0.000 2.439 159 R HA 0.805 5.099 4.340 -0.077 0.000 0.310 159 R C -1.514 174.766 176.300 -0.035 0.000 0.955 159 R CA -0.908 55.160 56.100 -0.054 0.000 0.853 159 R CB 2.292 32.489 30.300 -0.173 0.000 1.171 159 R HN 0.400 nan 8.270 nan 0.000 0.449 160 V N 2.444 122.349 119.914 -0.014 0.000 2.444 160 V HA 0.555 4.629 4.120 -0.077 0.000 0.294 160 V C -0.140 175.935 176.094 -0.032 0.000 1.022 160 V CA -0.745 61.555 62.300 -0.001 0.000 0.850 160 V CB 1.593 33.442 31.823 0.045 0.000 0.992 160 V HN 0.921 nan 8.190 nan 0.000 0.426 161 A N 5.967 128.762 122.820 -0.043 0.000 2.306 161 A HA 0.942 5.216 4.320 -0.077 0.000 0.330 161 A C -0.836 176.721 177.584 -0.044 0.000 1.146 161 A CA -0.592 51.420 52.037 -0.041 0.000 0.827 161 A CB 0.953 19.928 19.000 -0.041 0.000 1.178 161 A HN 0.787 nan 8.150 nan 0.000 0.490 162 L N 1.458 122.655 121.223 -0.043 0.000 2.341 162 L HA 0.501 4.795 4.340 -0.077 0.000 0.278 162 L C 1.226 178.085 176.870 -0.018 0.000 1.005 162 L CA -0.636 54.178 54.840 -0.043 0.000 0.818 162 L CB 1.970 43.990 42.059 -0.065 0.000 1.259 162 L HN 0.889 nan 8.230 nan 0.000 0.418 163 A N 1.791 124.608 122.820 -0.004 0.000 1.968 163 A HA 0.038 4.312 4.320 -0.077 0.000 0.217 163 A C 0.948 178.545 177.584 0.022 0.000 1.169 163 A CA 1.470 53.513 52.037 0.010 0.000 0.638 163 A CB -0.242 18.767 19.000 0.016 0.000 0.812 163 A HN 0.730 nan 8.150 nan 0.000 0.446 164 T N -4.278 110.300 114.554 0.039 0.000 2.906 164 T HA 0.563 4.867 4.350 -0.077 0.000 0.295 164 T C 0.201 174.918 174.700 0.029 0.000 1.061 164 T CA 0.126 62.252 62.100 0.044 0.000 1.000 164 T CB 1.842 70.754 68.868 0.072 0.000 1.103 164 T HN 0.366 nan 8.240 nan 0.000 0.486 165 T N -0.671 113.880 114.554 -0.006 0.000 2.709 165 T HA 0.280 4.584 4.350 -0.077 0.000 0.174 165 T C 0.199 174.804 174.700 -0.159 0.000 0.774 165 T CA -0.223 61.809 62.100 -0.113 0.000 1.309 165 T CB -0.703 68.063 68.868 -0.169 0.000 2.586 165 T HN 0.742 nan 8.240 nan 0.000 0.401 166 H N 1.522 120.652 119.070 0.099 0.000 2.923 166 H HA 0.603 5.114 4.556 -0.075 0.000 0.251 166 H C -1.169 174.159 175.328 0.000 0.000 1.741 166 H CA -0.493 55.569 56.048 0.023 0.000 1.387 166 H CB -0.660 29.109 29.762 0.013 0.000 1.740 166 H HN 0.071 nan 8.280 nan 0.000 0.544 167 L N 2.481 123.738 121.223 0.057 0.000 2.354 167 L HA 0.443 4.737 4.340 -0.077 0.000 0.269 167 L C -2.002 174.869 176.870 0.003 0.000 1.005 167 L CA -2.383 52.475 54.840 0.030 0.000 0.819 167 L CB 1.200 43.270 42.059 0.019 0.000 1.311 167 L HN 0.286 nan 8.230 nan 0.000 0.423 168 P HA 0.066 nan 4.420 nan 0.000 0.269 168 P C 0.894 178.168 177.300 -0.045 0.000 1.209 168 P CA -0.444 62.641 63.100 -0.024 0.000 0.776 168 P CB 0.613 32.300 31.700 -0.022 0.000 0.876 169 L N 4.101 125.288 121.223 -0.060 0.000 2.081 169 L HA -0.196 4.098 4.340 -0.077 0.000 0.212 169 L C 1.958 178.759 176.870 -0.116 0.000 1.080 169 L CA 2.131 56.906 54.840 -0.109 0.000 0.754 169 L CB -0.621 41.376 42.059 -0.104 0.000 0.893 169 L HN 0.482 nan 8.230 nan 0.000 0.433 170 R N -1.203 119.251 120.500 -0.077 0.000 2.285 170 R HA -0.103 4.191 4.340 -0.077 0.000 0.213 170 R C 0.952 177.215 176.300 -0.061 0.000 1.068 170 R CA 1.338 57.397 56.100 -0.068 0.000 1.004 170 R CB -0.384 29.888 30.300 -0.047 0.000 0.873 170 R HN 0.310 nan 8.270 nan 0.000 0.467 171 D N 0.678 121.044 120.400 -0.056 0.000 2.360 171 D HA 0.119 4.713 4.640 -0.077 0.000 0.210 171 D C 1.743 178.015 176.300 -0.047 0.000 1.047 171 D CA 0.225 54.200 54.000 -0.042 0.000 0.854 171 D CB 0.164 40.949 40.800 -0.025 0.000 0.936 171 D HN 0.276 nan 8.370 nan 0.000 0.514 172 I N 1.442 121.966 120.570 -0.077 0.000 2.142 172 I HA -0.258 3.866 4.170 -0.077 0.000 0.240 172 I C 2.560 178.642 176.117 -0.058 0.000 1.078 172 I CA 1.078 62.331 61.300 -0.078 0.000 1.343 172 I CB -0.269 37.623 38.000 -0.180 0.000 1.046 172 I HN -0.073 nan 8.210 nan 0.000 0.405 173 A N 0.764 123.538 122.820 -0.076 0.000 1.873 173 A HA -0.277 3.997 4.320 -0.077 0.000 0.218 173 A C 1.940 179.506 177.584 -0.029 0.000 1.193 173 A CA 2.373 54.380 52.037 -0.051 0.000 0.629 173 A CB -0.739 18.227 19.000 -0.056 0.000 0.826 173 A HN 0.400 nan 8.150 nan 0.000 0.447 174 D N -0.335 120.048 120.400 -0.028 0.000 2.312 174 D HA 0.084 4.678 4.640 -0.077 0.000 0.211 174 D C 1.929 178.222 176.300 -0.011 0.000 0.964 174 D CA 1.101 55.090 54.000 -0.018 0.000 0.877 174 D CB -0.204 40.586 40.800 -0.017 0.000 0.924 174 D HN 0.475 nan 8.370 nan 0.000 0.515 175 A N 0.507 123.321 122.820 -0.010 0.000 2.067 175 A HA -0.011 4.263 4.320 -0.077 0.000 0.217 175 A C 1.091 178.677 177.584 0.004 0.000 1.156 175 A CA 0.150 52.186 52.037 -0.001 0.000 0.683 175 A CB -0.006 18.996 19.000 0.002 0.000 0.808 175 A HN 0.050 nan 8.150 nan 0.000 0.455 176 I N 2.950 123.521 120.570 0.002 0.000 2.278 176 I HA 0.099 4.223 4.170 -0.077 0.000 0.300 176 I C 0.783 176.897 176.117 -0.005 0.000 1.174 176 I CA 0.413 61.715 61.300 0.003 0.000 1.347 176 I CB -1.294 36.711 38.000 0.008 0.000 1.473 176 I HN 0.288 nan 8.210 nan 0.000 0.595 177 T N 3.138 117.691 114.554 -0.002 0.000 2.944 177 T HA 0.480 4.784 4.350 -0.077 0.000 0.284 177 T C -1.873 172.824 174.700 -0.005 0.000 1.010 177 T CA -1.876 60.224 62.100 -0.000 0.000 1.025 177 T CB 2.189 71.062 68.868 0.010 0.000 1.079 177 T HN 0.106 nan 8.240 nan 0.000 0.516 178 P HA 0.030 nan 4.420 nan 0.000 0.218 178 P C 1.557 178.908 177.300 0.085 0.000 1.149 178 P CA 1.215 64.309 63.100 -0.009 0.000 0.817 178 P CB -0.210 31.515 31.700 0.041 0.000 0.785 179 A N -0.509 122.374 122.820 0.106 0.000 1.898 179 A HA -0.163 4.111 4.320 -0.077 0.000 0.216 179 A C 2.125 179.760 177.584 0.085 0.000 1.181 179 A CA 1.434 53.543 52.037 0.120 0.000 0.620 179 A CB -1.632 17.405 19.000 0.062 0.000 0.819 179 A HN 0.181 nan 8.150 nan 0.000 0.442 180 L N -0.258 120.991 121.223 0.042 0.000 2.017 180 L HA -0.098 4.195 4.340 -0.077 0.000 0.208 180 L C 2.273 179.156 176.870 0.021 0.000 1.073 180 L CA 1.688 56.544 54.840 0.027 0.000 0.745 180 L CB -0.418 41.650 42.059 0.015 0.000 0.894 180 L HN 0.385 nan 8.230 nan 0.000 0.432 181 L N -1.082 120.135 121.223 -0.011 0.000 2.042 181 L HA -0.244 4.050 4.340 -0.077 0.000 0.210 181 L C 2.752 179.596 176.870 -0.044 0.000 1.076 181 L CA 1.253 56.061 54.840 -0.054 0.000 0.749 181 L CB -0.919 41.066 42.059 -0.124 0.000 0.893 181 L HN 0.456 nan 8.230 nan 0.000 0.432 182 H N -0.368 118.697 119.070 -0.008 0.000 2.290 182 H HA -0.215 4.297 4.556 -0.073 0.000 0.298 182 H C 2.169 177.492 175.328 -0.008 0.000 1.087 182 H CA 1.852 57.893 56.048 -0.012 0.000 1.291 182 H CB -0.030 29.723 29.762 -0.015 0.000 1.369 182 H HN 0.388 nan 8.280 nan 0.000 0.492 183 E N 0.264 120.546 120.200 0.137 0.000 2.038 183 E HA -0.137 4.167 4.350 -0.077 0.000 0.195 183 E C 2.410 179.038 176.600 0.048 0.000 1.000 183 E CA 1.405 57.845 56.400 0.066 0.000 0.803 183 E CB 0.125 29.852 29.700 0.044 0.000 0.750 183 E HN 0.086 nan 8.360 nan 0.000 0.448 184 V N 1.134 121.071 119.914 0.037 0.000 2.295 184 V HA -0.278 3.796 4.120 -0.077 0.000 0.246 184 V C 2.324 178.440 176.094 0.035 0.000 1.049 184 V CA 1.753 64.069 62.300 0.027 0.000 1.024 184 V CB -0.371 31.460 31.823 0.012 0.000 0.648 184 V HN 0.342 nan 8.190 nan 0.000 0.447 185 I N 0.154 120.745 120.570 0.035 0.000 2.315 185 I HA -0.195 3.929 4.170 -0.077 0.000 0.248 185 I C 2.625 178.797 176.117 0.091 0.000 1.117 185 I CA 1.258 62.586 61.300 0.047 0.000 1.404 185 I CB -0.554 37.458 38.000 0.020 0.000 1.071 185 I HN 0.286 nan 8.210 nan 0.000 0.419 186 A N 1.211 124.083 122.820 0.087 0.000 1.877 186 A HA -0.179 4.095 4.320 -0.077 0.000 0.216 186 A C 2.284 179.951 177.584 0.138 0.000 1.186 186 A CA 1.539 53.636 52.037 0.100 0.000 0.620 186 A CB -0.788 18.246 19.000 0.057 0.000 0.822 186 A HN 0.358 nan 8.150 nan 0.000 0.443 187 I N -0.891 119.736 120.570 0.096 0.000 2.179 187 I HA -0.226 3.898 4.170 -0.077 0.000 0.242 187 I C 2.439 178.642 176.117 0.143 0.000 1.088 187 I CA 1.232 62.598 61.300 0.111 0.000 1.357 187 I CB -0.291 37.744 38.000 0.059 0.000 1.051 187 I HN 0.405 nan 8.210 nan 0.000 0.409 188 L N 0.336 121.618 121.223 0.100 0.000 2.012 188 L HA -0.292 4.002 4.340 -0.077 0.000 0.210 188 L C 2.680 179.593 176.870 0.073 0.000 1.073 188 L CA 2.046 56.925 54.840 0.064 0.000 0.748 188 L CB -1.012 41.064 42.059 0.028 0.000 0.891 188 L HN 0.305 nan 8.230 nan 0.000 0.431 189 H N -1.668 117.428 119.070 0.043 0.000 2.321 189 H HA -0.233 4.276 4.556 -0.078 0.000 0.300 189 H C 2.255 177.626 175.328 0.072 0.000 1.087 189 H CA 2.113 58.185 56.048 0.040 0.000 1.319 189 H CB -0.030 29.758 29.762 0.042 0.000 1.379 189 H HN 0.655 nan 8.280 nan 0.000 0.501 190 H N 0.452 119.600 119.070 0.131 0.000 2.290 190 H HA -0.121 4.388 4.556 -0.077 0.000 0.298 190 H C 1.673 177.024 175.328 0.038 0.000 1.087 190 H CA 2.367 58.467 56.048 0.088 0.000 1.291 190 H CB -0.125 29.686 29.762 0.081 0.000 1.369 190 H HN 0.312 nan 8.280 nan 0.000 0.492 191 D N -0.172 120.248 120.400 0.032 0.000 2.178 191 D HA -0.087 4.507 4.640 -0.077 0.000 0.202 191 D C 2.301 178.671 176.300 0.116 0.000 0.974 191 D CA 0.741 54.759 54.000 0.031 0.000 0.841 191 D CB -0.207 40.689 40.800 0.159 0.000 0.953 191 D HN 0.395 nan 8.370 nan 0.000 0.478 192 L N -0.009 121.227 121.223 0.023 0.000 2.191 192 L HA -0.121 4.173 4.340 -0.077 0.000 0.212 192 L C 2.388 179.251 176.870 -0.011 0.000 1.103 192 L CA 0.985 55.814 54.840 -0.017 0.000 0.769 192 L CB -0.051 41.879 42.059 -0.214 0.000 0.908 192 L HN -0.043 nan 8.230 nan 0.000 0.438 193 R N -0.647 119.782 120.500 -0.118 0.000 2.048 193 R HA -0.082 4.212 4.340 -0.077 0.000 0.224 193 R C 2.452 178.692 176.300 -0.099 0.000 1.163 193 R CA 1.826 57.851 56.100 -0.125 0.000 0.956 193 R CB -0.509 29.691 30.300 -0.168 0.000 0.849 193 R HN 0.389 nan 8.270 nan 0.000 0.435 194 T N -1.168 113.270 114.554 -0.193 0.000 3.023 194 T HA 0.038 4.342 4.350 -0.077 0.000 0.266 194 T C 1.589 176.228 174.700 -0.102 0.000 1.093 194 T CA 0.851 62.847 62.100 -0.174 0.000 1.129 194 T CB 0.119 68.798 68.868 -0.314 0.000 0.899 194 T HN 0.115 nan 8.240 nan 0.000 0.491 195 K N -0.787 119.573 120.400 -0.066 0.000 2.365 195 K HA 0.327 4.601 4.320 -0.077 0.000 0.195 195 K C 0.888 177.324 176.600 -0.273 0.000 1.079 195 K CA 0.188 56.380 56.287 -0.159 0.000 0.979 195 K CB 0.335 32.715 32.500 -0.200 0.000 0.929 195 K HN 0.310 nan 8.250 nan 0.000 0.523 196 F N 0.224 120.135 119.950 -0.065 0.000 2.704 196 F HA 0.250 4.733 4.527 -0.075 0.000 0.304 196 F C 1.145 176.917 175.800 -0.048 0.000 1.094 196 F CA 0.138 58.110 58.000 -0.048 0.000 1.275 196 F CB 0.938 39.909 39.000 -0.050 0.000 1.073 196 F HN 0.104 nan 8.300 nan 0.000 0.586 197 G N 1.788 110.639 108.800 0.084 0.000 2.221 197 G HA2 -0.305 3.609 3.960 -0.077 0.000 0.265 197 G HA3 -0.305 3.609 3.960 -0.077 0.000 0.265 197 G C 0.104 175.020 174.900 0.027 0.000 1.041 197 G CA -0.119 45.000 45.100 0.032 0.000 0.807 197 G HN 0.332 nan 8.290 nan 0.000 0.502 198 I N 0.635 121.218 120.570 0.021 0.000 2.304 198 I HA 0.404 4.528 4.170 -0.077 0.000 0.291 198 I C 1.681 177.770 176.117 -0.046 0.000 1.018 198 I CA -0.128 61.163 61.300 -0.015 0.000 1.260 198 I CB 1.223 39.200 38.000 -0.039 0.000 1.390 198 I HN 0.162 nan 8.210 nan 0.000 0.475 199 A N 4.984 127.789 122.820 -0.025 0.000 1.877 199 A HA -0.085 4.189 4.320 -0.077 0.000 0.216 199 A C 1.322 178.896 177.584 -0.016 0.000 1.186 199 A CA 1.918 53.944 52.037 -0.018 0.000 0.620 199 A CB -0.341 18.659 19.000 -0.000 0.000 0.822 199 A HN 0.767 nan 8.150 nan 0.000 0.443 200 E N 0.663 120.855 120.200 -0.014 0.000 2.683 200 E HA 0.548 4.852 4.350 -0.077 0.000 0.224 200 E C -3.002 173.588 176.600 -0.016 0.000 1.046 200 E CA -2.102 54.307 56.400 0.015 0.000 0.811 200 E CB 0.007 29.726 29.700 0.031 0.000 1.296 200 E HN 0.380 nan 8.360 nan 0.000 0.421 201 P HA 0.245 nan 4.420 nan 0.000 0.268 201 P C -0.467 176.823 177.300 -0.017 0.000 1.204 201 P CA -0.070 62.953 63.100 -0.129 0.000 0.768 201 P CB 0.616 32.103 31.700 -0.355 0.000 0.842 202 R N 3.372 123.856 120.500 -0.027 0.000 2.310 202 R HA 0.550 4.844 4.340 -0.077 0.000 0.324 202 R C -0.326 175.959 176.300 -0.024 0.000 0.955 202 R CA -0.451 55.647 56.100 -0.004 0.000 0.830 202 R CB 0.921 31.216 30.300 -0.008 0.000 1.154 202 R HN 0.469 nan 8.270 nan 0.000 0.458 203 I N 4.176 124.741 120.570 -0.008 0.000 2.433 203 I HA 0.334 4.458 4.170 -0.077 0.000 0.292 203 I C -0.353 175.733 176.117 -0.051 0.000 1.001 203 I CA -0.859 60.420 61.300 -0.034 0.000 1.119 203 I CB 1.784 39.778 38.000 -0.010 0.000 1.289 203 I HN 0.344 nan 8.210 nan 0.000 0.438 204 L N 6.357 127.525 121.223 -0.091 0.000 2.295 204 L HA 0.549 4.843 4.340 -0.077 0.000 0.285 204 L C -0.668 176.108 176.870 -0.156 0.000 1.035 204 L CA -0.816 53.942 54.840 -0.136 0.000 0.806 204 L CB 1.765 43.704 42.059 -0.199 0.000 1.214 204 L HN 0.295 nan 8.230 nan 0.000 0.426 205 V N 1.996 121.820 119.914 -0.149 0.000 2.448 205 V HA 0.293 4.367 4.120 -0.077 0.000 0.295 205 V C -0.019 175.984 176.094 -0.153 0.000 1.025 205 V CA -0.744 61.478 62.300 -0.131 0.000 0.859 205 V CB 1.707 33.476 31.823 -0.090 0.000 0.988 205 V HN 0.825 nan 8.190 nan 0.000 0.431 206 C N 3.909 123.122 119.300 -0.145 0.000 2.605 206 C HA 0.628 5.042 4.460 -0.077 0.000 0.404 206 C C 1.345 176.296 174.990 -0.066 0.000 1.284 206 C CA -0.195 58.748 59.018 -0.126 0.000 2.199 206 C CB 0.442 28.116 27.740 -0.110 0.000 2.647 206 C HN 1.078 nan 8.230 nan 0.000 0.604 207 G N 0.975 109.750 108.800 -0.042 0.000 2.537 207 G HA2 0.398 4.312 3.960 -0.077 0.000 0.273 207 G HA3 0.398 4.312 3.960 -0.077 0.000 0.273 207 G C 0.543 175.470 174.900 0.044 0.000 1.189 207 G CA -0.418 44.678 45.100 -0.005 0.000 0.881 207 G HN 0.779 nan 8.290 nan 0.000 0.535 208 L N 0.068 121.328 121.223 0.062 0.000 2.095 208 L HA 0.190 4.484 4.340 -0.077 0.000 0.204 208 L C 0.994 177.946 176.870 0.137 0.000 1.080 208 L CA 0.833 55.749 54.840 0.126 0.000 0.759 208 L CB -0.378 41.724 42.059 0.071 0.000 0.914 208 L HN 0.402 nan 8.230 nan 0.000 0.439 209 N N 0.741 119.482 118.700 0.069 0.000 2.482 209 N HA 0.313 5.007 4.740 -0.077 0.000 0.279 209 N C -2.556 172.981 175.510 0.045 0.000 1.182 209 N CA -1.594 51.483 53.050 0.045 0.000 0.969 209 N CB 0.245 38.740 38.487 0.013 0.000 1.201 209 N HN 0.043 nan 8.380 nan 0.000 0.523 210 P HA -0.003 nan 4.420 nan 0.000 0.267 210 P C -0.554 176.745 177.300 -0.002 0.000 1.200 210 P CA 0.655 63.728 63.100 -0.046 0.000 0.772 210 P CB 0.142 31.728 31.700 -0.191 0.000 0.855 211 H N 1.205 120.290 119.070 0.024 0.000 2.861 211 H HA -0.203 4.372 4.556 0.032 0.000 0.289 211 H C 0.784 176.115 175.328 0.006 0.000 1.176 211 H CA -0.046 56.011 56.048 0.015 0.000 1.146 211 H CB -2.029 27.749 29.762 0.027 0.000 1.330 211 H HN 0.711 nan 8.280 nan 0.000 0.379 212 A N -0.981 121.903 122.820 0.107 0.000 2.783 212 A HA -0.162 4.112 4.320 -0.077 0.000 0.292 212 A C 1.983 179.594 177.584 0.044 0.000 1.495 212 A CA 1.915 53.980 52.037 0.048 0.000 0.787 212 A CB -1.937 17.072 19.000 0.014 0.000 1.017 212 A HN 2.006 nan 8.150 nan 0.000 0.516 213 G N -1.567 107.265 108.800 0.054 0.000 2.205 213 G HA2 -0.202 3.712 3.960 -0.077 0.000 0.261 213 G HA3 -0.202 3.712 3.960 -0.077 0.000 0.261 213 G C 0.196 175.129 174.900 0.055 0.000 0.980 213 G CA 1.104 46.224 45.100 0.035 0.000 0.632 213 G HN 2.429 nan 8.290 nan 0.000 0.533 214 E N -0.846 119.414 120.200 0.100 0.000 2.272 214 E HA -0.077 4.227 4.350 -0.077 0.000 0.160 214 E C 1.368 177.999 176.600 0.051 0.000 1.627 214 E CA 1.161 57.640 56.400 0.132 0.000 0.641 214 E CB -1.283 28.560 29.700 0.237 0.000 1.060 214 E HN 2.292 nan 8.360 nan 0.000 0.324 215 G N 1.671 110.454 108.800 -0.027 0.000 2.379 215 G HA2 -0.200 3.714 3.960 -0.077 0.000 0.297 215 G HA3 -0.200 3.714 3.960 -0.077 0.000 0.297 215 G C 0.991 175.703 174.900 -0.313 0.000 1.004 215 G CA 1.004 46.017 45.100 -0.145 0.000 0.921 215 G HN 1.790 nan 8.290 nan 0.000 0.511 216 G N -2.077 106.611 108.800 -0.187 0.000 2.179 216 G HA2 -0.293 3.621 3.960 -0.077 0.000 0.260 216 G HA3 -0.293 3.621 3.960 -0.077 0.000 0.260 216 G C 0.497 175.304 174.900 -0.155 0.000 0.977 216 G CA 0.957 45.953 45.100 -0.174 0.000 0.641 216 G HN 1.093 nan 8.290 nan 0.000 0.533 220 T N -2.243 112.300 114.554 -0.020 0.000 3.023 220 T HA 0.190 4.494 4.350 -0.077 0.000 0.253 220 T C 1.423 176.109 174.700 -0.023 0.000 1.038 220 T CA 0.803 62.887 62.100 -0.026 0.000 0.962 220 T CB 0.399 69.252 68.868 -0.025 0.000 1.018 220 T HN 0.369 nan 8.240 nan 0.000 0.521 221 E N 1.994 122.183 120.200 -0.018 0.000 2.130 221 E HA -0.144 4.160 4.350 -0.077 0.000 0.196 221 E C 2.007 178.595 176.600 -0.020 0.000 0.998 221 E CA 1.551 57.941 56.400 -0.017 0.000 0.806 221 E CB -0.261 29.432 29.700 -0.011 0.000 0.738 221 E HN 0.573 nan 8.360 nan 0.000 0.459 222 E N 0.105 120.294 120.200 -0.019 0.000 2.051 222 E HA -0.128 4.176 4.350 -0.077 0.000 0.192 222 E C 1.970 178.552 176.600 -0.030 0.000 0.991 222 E CA 0.975 57.361 56.400 -0.024 0.000 0.799 222 E CB -0.105 29.583 29.700 -0.019 0.000 0.748 222 E HN 0.309 nan 8.360 nan 0.000 0.449 223 I N 0.791 121.342 120.570 -0.032 0.000 2.406 223 I HA -0.181 3.943 4.170 -0.077 0.000 0.249 223 I C 1.258 177.358 176.117 -0.029 0.000 1.122 223 I CA 0.875 62.154 61.300 -0.034 0.000 1.431 223 I CB -0.104 37.871 38.000 -0.041 0.000 1.087 223 I HN 0.026 nan 8.210 nan 0.000 0.424 224 D N -0.012 120.372 120.400 -0.027 0.000 2.194 224 D HA -0.056 4.538 4.640 -0.077 0.000 0.204 224 D C 1.843 178.129 176.300 -0.023 0.000 0.964 224 D CA 1.295 55.282 54.000 -0.022 0.000 0.846 224 D CB 0.170 40.959 40.800 -0.019 0.000 0.962 224 D HN 0.278 nan 8.370 nan 0.000 0.490 225 T N -0.494 114.042 114.554 -0.029 0.000 3.280 225 T HA 0.223 4.527 4.350 -0.077 0.000 0.256 225 T C 2.118 176.782 174.700 -0.060 0.000 0.995 225 T CA -0.340 61.736 62.100 -0.039 0.000 1.144 225 T CB 0.281 69.129 68.868 -0.033 0.000 1.140 225 T HN -0.073 nan 8.240 nan 0.000 0.423 226 I N 1.674 122.211 120.570 -0.054 0.000 2.127 226 I HA -0.145 3.979 4.170 -0.077 0.000 0.241 226 I C 2.276 178.352 176.117 -0.068 0.000 1.075 226 I CA 1.571 62.832 61.300 -0.066 0.000 1.334 226 I CB -0.425 37.547 38.000 -0.047 0.000 1.040 226 I HN 0.200 nan 8.210 nan 0.000 0.405 227 I N 0.525 121.064 120.570 -0.051 0.000 2.208 227 I HA -0.202 3.922 4.170 -0.077 0.000 0.245 227 I C -0.372 175.718 176.117 -0.045 0.000 1.097 227 I CA 1.649 62.922 61.300 -0.045 0.000 1.363 227 I CB -1.599 36.380 38.000 -0.034 0.000 1.051 227 I HN 0.166 nan 8.210 nan 0.000 0.413 228 P HA -0.120 nan 4.420 nan 0.000 0.215 228 P C 2.018 179.289 177.300 -0.049 0.000 1.157 228 P CA 1.194 64.274 63.100 -0.032 0.000 0.863 228 P CB 0.050 31.737 31.700 -0.022 0.000 0.787 229 V N -0.158 119.686 119.914 -0.118 0.000 2.255 229 V HA -0.254 3.820 4.120 -0.077 0.000 0.247 229 V C 2.471 178.482 176.094 -0.138 0.000 1.051 229 V CA 1.790 63.943 62.300 -0.246 0.000 1.018 229 V CB -1.383 30.182 31.823 -0.429 0.000 0.641 229 V HN 0.070 nan 8.190 nan 0.000 0.445 230 L N -0.197 120.964 121.223 -0.103 0.000 2.079 230 L HA -0.225 4.069 4.340 -0.077 0.000 0.210 230 L C 2.269 179.116 176.870 -0.037 0.000 1.081 230 L CA 2.108 56.909 54.840 -0.065 0.000 0.752 230 L CB -1.014 41.011 42.059 -0.057 0.000 0.896 230 L HN 0.473 nan 8.230 nan 0.000 0.433 231 N N -0.125 118.557 118.700 -0.030 0.000 2.069 231 N HA -0.205 4.489 4.740 -0.077 0.000 0.191 231 N C 1.727 177.236 175.510 -0.002 0.000 1.031 231 N CA 1.265 54.306 53.050 -0.015 0.000 0.852 231 N CB -0.021 38.459 38.487 -0.012 0.000 1.018 231 N HN 0.405 nan 8.380 nan 0.000 0.423 232 E N 0.501 120.710 120.200 0.015 0.000 2.058 232 E HA -0.185 4.118 4.350 -0.077 0.000 0.194 232 E C 1.682 178.301 176.600 0.031 0.000 0.997 232 E CA 0.864 57.291 56.400 0.045 0.000 0.801 232 E CB -0.023 29.754 29.700 0.129 0.000 0.746 232 E HN 0.232 nan 8.360 nan 0.000 0.450 233 L N 0.763 122.001 121.223 0.025 0.000 2.141 233 L HA -0.100 4.194 4.340 -0.077 0.000 0.209 233 L C 2.176 179.023 176.870 -0.039 0.000 1.094 233 L CA 1.450 56.286 54.840 -0.008 0.000 0.763 233 L CB -0.771 41.278 42.059 -0.017 0.000 0.908 233 L HN 0.063 nan 8.230 nan 0.000 0.437 234 R N -0.659 119.825 120.500 -0.027 0.000 2.148 234 R HA -0.004 4.290 4.340 -0.077 0.000 0.223 234 R C 2.024 178.310 176.300 -0.022 0.000 1.088 234 R CA 0.950 57.035 56.100 -0.026 0.000 0.985 234 R CB -0.250 30.040 30.300 -0.017 0.000 0.880 234 R HN 0.287 nan 8.270 nan 0.000 0.451 235 A N 0.684 123.494 122.820 -0.016 0.000 2.209 235 A HA -0.073 4.201 4.320 -0.077 0.000 0.212 235 A C 1.438 179.010 177.584 -0.019 0.000 1.158 235 A CA 0.843 52.873 52.037 -0.012 0.000 0.742 235 A CB 0.140 19.136 19.000 -0.006 0.000 0.790 235 A HN 0.148 nan 8.150 nan 0.000 0.472 236 Q N -0.571 119.209 119.800 -0.033 0.000 2.198 236 Q HA 0.324 4.618 4.340 -0.077 0.000 0.209 236 Q C 0.793 176.760 176.000 -0.055 0.000 0.848 236 Q CA 0.577 56.354 55.803 -0.045 0.000 0.974 236 Q CB 0.214 28.915 28.738 -0.061 0.000 1.115 236 Q HN 0.779 nan 8.270 nan 0.000 0.494 240 L N 2.020 123.250 121.223 0.012 0.000 2.298 240 L HA 0.383 4.677 4.340 -0.077 0.000 0.284 240 L C -0.075 176.788 176.870 -0.013 0.000 1.013 240 L CA -0.925 53.913 54.840 -0.003 0.000 0.824 240 L CB 1.217 43.267 42.059 -0.016 0.000 1.221 240 L HN 0.388 nan 8.230 nan 0.000 0.418 241 N N 2.862 121.550 118.700 -0.020 0.000 2.415 241 N HA 0.166 4.860 4.740 -0.077 0.000 0.246 241 N C 0.446 175.925 175.510 -0.051 0.000 1.078 241 N CA 0.024 53.063 53.050 -0.018 0.000 0.942 241 N CB 1.310 39.798 38.487 0.002 0.000 1.140 241 N HN 0.754 nan 8.380 nan 0.000 0.501 242 G N 4.316 113.092 108.800 -0.039 0.000 3.590 242 G HA2 -0.174 3.740 3.960 -0.077 0.000 0.232 242 G HA3 -0.174 3.740 3.960 -0.077 0.000 0.232 242 G C -2.223 172.632 174.900 -0.075 0.000 1.239 242 G CA -0.621 44.450 45.100 -0.049 0.000 0.861 242 G HN 0.533 nan 8.290 nan 0.000 0.580 243 P HA 0.153 nan 4.420 nan 0.000 0.265 243 P C -0.167 177.077 177.300 -0.093 0.000 1.222 243 P CA 0.371 63.425 63.100 -0.077 0.000 0.767 243 P CB 0.481 32.150 31.700 -0.051 0.000 0.801 244 L N 6.232 127.367 121.223 -0.146 0.000 2.334 244 L HA 0.510 4.804 4.340 -0.077 0.000 0.272 244 L C -2.200 174.584 176.870 -0.143 0.000 1.020 244 L CA -3.028 51.698 54.840 -0.189 0.000 0.812 244 L CB 1.626 43.461 42.059 -0.375 0.000 1.264 244 L HN 0.095 nan 8.230 nan 0.000 0.439 245 P HA 0.024 nan 4.420 nan 0.000 0.268 245 P C 0.026 177.299 177.300 -0.044 0.000 1.204 245 P CA 0.036 63.127 63.100 -0.014 0.000 0.768 245 P CB 1.024 32.741 31.700 0.029 0.000 0.842 246 A N 4.021 126.849 122.820 0.014 0.000 1.978 246 A HA -0.189 4.085 4.320 -0.077 0.000 0.220 246 A C 1.501 179.179 177.584 0.157 0.000 1.170 246 A CA 1.873 53.947 52.037 0.061 0.000 0.636 246 A CB -0.966 18.095 19.000 0.101 0.000 0.810 246 A HN 0.630 nan 8.150 nan 0.000 0.448 247 D N -0.961 119.509 120.400 0.116 0.000 2.336 247 D HA -0.054 4.540 4.640 -0.077 0.000 0.229 247 D C 1.237 177.595 176.300 0.097 0.000 1.061 247 D CA 1.409 55.482 54.000 0.121 0.000 0.875 247 D CB -0.553 40.307 40.800 0.101 0.000 0.904 247 D HN 0.489 nan 8.370 nan 0.000 0.525 248 T N -2.987 111.594 114.554 0.045 0.000 2.964 248 T HA 0.109 4.413 4.350 -0.077 0.000 0.250 248 T C 1.858 176.537 174.700 -0.034 0.000 0.982 248 T CA -0.099 62.024 62.100 0.038 0.000 0.959 248 T CB -0.525 68.351 68.868 0.014 0.000 1.141 248 T HN 0.104 nan 8.240 nan 0.000 0.494 249 L N 0.439 121.521 121.223 -0.235 0.000 2.012 249 L HA 0.220 4.514 4.340 -0.077 0.000 0.210 249 L C 0.557 177.259 176.870 -0.280 0.000 1.073 249 L CA 1.365 55.894 54.840 -0.518 0.000 0.748 249 L CB -0.463 41.225 42.059 -0.619 0.000 0.891 249 L HN 0.199 nan 8.230 nan 0.000 0.431 250 F N 1.712 121.646 119.950 -0.028 0.000 2.651 250 F HA 0.176 4.651 4.527 -0.086 0.000 0.367 250 F C 0.251 176.097 175.800 0.077 0.000 1.225 250 F CA 0.366 58.379 58.000 0.022 0.000 1.310 250 F CB -0.598 38.401 39.000 -0.002 0.000 1.724 250 F HN 0.275 nan 8.300 nan 0.000 0.662 251 Q N 0.461 120.405 119.800 0.240 0.000 2.377 251 Q HA 0.227 4.521 4.340 -0.077 0.000 0.279 251 Q C -2.027 174.064 176.000 0.152 0.000 1.049 251 Q CA -2.047 53.880 55.803 0.207 0.000 0.825 251 Q CB 2.264 31.136 28.738 0.222 0.000 1.401 251 Q HN -0.065 nan 8.270 nan 0.000 0.404 252 P HA -0.334 nan 4.420 nan 0.000 0.217 252 P C 0.758 178.030 177.300 -0.047 0.000 1.162 252 P CA 1.994 65.107 63.100 0.021 0.000 0.901 252 P CB 0.124 31.829 31.700 0.008 0.000 0.793 253 K N -2.459 117.852 120.400 -0.149 0.000 2.362 253 K HA -0.198 4.075 4.320 -0.077 0.000 0.202 253 K C 1.197 177.555 176.600 -0.403 0.000 1.045 253 K CA 1.696 57.795 56.287 -0.313 0.000 0.936 253 K CB -0.737 31.478 32.500 -0.474 0.000 0.747 253 K HN 0.225 nan 8.250 nan 0.000 0.467 254 Y N 0.395 120.676 120.300 -0.031 0.000 2.453 254 Y HA 0.228 4.737 4.550 -0.069 0.000 0.273 254 Y C 2.104 177.971 175.900 -0.056 0.000 1.130 254 Y CA -0.191 57.877 58.100 -0.054 0.000 1.271 254 Y CB -0.406 38.004 38.460 -0.083 0.000 1.253 254 Y HN -0.200 nan 8.280 nan 0.000 0.512 255 L N 0.293 121.595 121.223 0.132 0.000 1.971 255 L HA -0.283 4.011 4.340 -0.077 0.000 0.215 255 L C 1.595 178.485 176.870 0.033 0.000 1.072 255 L CA 1.947 56.823 54.840 0.060 0.000 0.758 255 L CB -0.684 41.424 42.059 0.081 0.000 0.889 255 L HN 0.199 nan 8.230 nan 0.000 0.433 256 D N -0.335 120.080 120.400 0.026 0.000 2.357 256 D HA -0.164 4.430 4.640 -0.077 0.000 0.216 256 D C 1.623 177.922 176.300 -0.001 0.000 0.973 256 D CA 0.856 54.861 54.000 0.008 0.000 0.912 256 D CB -0.266 40.533 40.800 -0.001 0.000 0.900 256 D HN 0.229 nan 8.370 nan 0.000 0.501 257 N N -0.574 118.127 118.700 0.003 0.000 2.205 257 N HA 0.222 4.916 4.740 -0.077 0.000 0.201 257 N C -0.580 174.931 175.510 0.003 0.000 1.128 257 N CA 0.033 53.083 53.050 -0.001 0.000 0.867 257 N CB 0.850 39.334 38.487 -0.005 0.000 0.996 257 N HN 0.040 nan 8.380 nan 0.000 0.503 258 A N -0.380 122.440 122.820 -0.001 0.000 2.413 258 A HA 0.502 4.776 4.320 -0.077 0.000 0.307 258 A C 0.017 177.577 177.584 -0.040 0.000 1.087 258 A CA -0.552 51.473 52.037 -0.020 0.000 0.750 258 A CB 1.223 20.206 19.000 -0.028 0.000 1.296 258 A HN 0.004 nan 8.150 nan 0.000 0.423 259 D N 0.082 120.443 120.400 -0.065 0.000 2.366 259 D HA 0.395 4.989 4.640 -0.077 0.000 0.205 259 D C 0.504 176.718 176.300 -0.142 0.000 1.022 259 D CA 1.528 55.468 54.000 -0.100 0.000 0.868 259 D CB 0.795 41.525 40.800 -0.118 0.000 0.953 259 D HN 0.793 nan 8.370 nan 0.000 0.514 260 A N -0.014 122.732 122.820 -0.122 0.000 2.597 260 A HA 0.521 4.795 4.320 -0.077 0.000 0.292 260 A C -1.518 176.001 177.584 -0.109 0.000 1.057 260 A CA -0.571 51.387 52.037 -0.132 0.000 0.674 260 A CB 1.350 20.240 19.000 -0.182 0.000 1.278 260 A HN -0.111 nan 8.150 nan 0.000 0.416 261 V N 1.094 120.947 119.914 -0.101 0.000 2.555 261 V HA 0.609 4.683 4.120 -0.077 0.000 0.302 261 V C -0.906 175.131 176.094 -0.096 0.000 1.038 261 V CA -0.537 61.684 62.300 -0.132 0.000 0.887 261 V CB 1.544 33.258 31.823 -0.182 0.000 0.991 261 V HN 0.900 nan 8.190 nan 0.000 0.434 262 L N 5.054 126.214 121.223 -0.105 0.000 2.276 262 L HA 0.866 5.160 4.340 -0.077 0.000 0.286 262 L C 0.266 177.086 176.870 -0.083 0.000 1.024 262 L CA 0.108 54.902 54.840 -0.075 0.000 0.826 262 L CB 0.667 42.690 42.059 -0.061 0.000 1.211 262 L HN 0.779 nan 8.230 nan 0.000 0.422 266 H N 0.889 120.010 119.070 0.085 0.000 2.261 266 H HA -0.173 4.335 4.556 -0.080 0.000 0.290 266 H C 0.396 175.710 175.328 -0.023 0.000 1.081 266 H CA 3.012 59.056 56.048 -0.007 0.000 1.196 266 H CB -0.084 29.672 29.762 -0.010 0.000 1.350 266 H HN 0.869 nan 8.280 nan 0.000 0.498 267 D N 0.081 120.688 120.400 0.346 0.000 2.378 267 D HA -0.068 4.526 4.640 -0.077 0.000 0.227 267 D C 2.122 178.401 176.300 -0.036 0.000 1.012 267 D CA 0.378 54.499 54.000 0.203 0.000 0.905 267 D CB -0.204 40.756 40.800 0.267 0.000 0.895 267 D HN 0.573 nan 8.370 nan 0.000 0.532 268 Q N -0.531 119.048 119.800 -0.368 0.000 2.302 268 Q HA 0.042 4.336 4.340 -0.077 0.000 0.202 268 Q C 1.616 177.479 176.000 -0.228 0.000 0.936 268 Q CA 0.978 56.493 55.803 -0.479 0.000 0.886 268 Q CB 0.366 28.436 28.738 -1.114 0.000 0.986 268 Q HN 0.255 nan 8.270 nan 0.000 0.487 269 G N -0.402 108.276 108.800 -0.205 0.000 2.739 269 G HA2 0.067 3.981 3.960 -0.077 0.000 0.200 269 G HA3 0.067 3.981 3.960 -0.077 0.000 0.200 269 G C 1.209 176.004 174.900 -0.175 0.000 1.069 269 G CA -0.188 44.853 45.100 -0.097 0.000 0.768 269 G HN 0.176 nan 8.290 nan 0.000 0.565 270 L N 0.761 121.866 121.223 -0.197 0.000 2.109 270 L HA 0.027 4.321 4.340 -0.077 0.000 0.207 270 L C -0.202 176.586 176.870 -0.137 0.000 1.086 270 L CA 0.908 55.637 54.840 -0.185 0.000 0.760 270 L CB -1.168 40.718 42.059 -0.287 0.000 0.910 270 L HN 0.109 nan 8.230 nan 0.000 0.437 271 P HA -0.156 nan 4.420 nan 0.000 0.215 271 P C 2.020 179.241 177.300 -0.132 0.000 1.157 271 P CA 1.256 64.298 63.100 -0.097 0.000 0.874 271 P CB 0.086 31.726 31.700 -0.100 0.000 0.790 272 V N 0.085 119.823 119.914 -0.295 0.000 2.307 272 V HA -0.191 3.883 4.120 -0.077 0.000 0.245 272 V C 2.416 178.407 176.094 -0.173 0.000 1.045 272 V CA 1.376 63.466 62.300 -0.350 0.000 1.024 272 V CB -1.238 30.035 31.823 -0.917 0.000 0.651 272 V HN 0.123 nan 8.190 nan 0.000 0.449 273 L N 0.333 121.450 121.223 -0.177 0.000 1.990 273 L HA -0.234 4.060 4.340 -0.077 0.000 0.213 273 L C 2.417 179.277 176.870 -0.016 0.000 1.072 273 L CA 2.320 57.124 54.840 -0.060 0.000 0.755 273 L CB -0.932 41.099 42.059 -0.047 0.000 0.889 273 L HN 0.291 nan 8.230 nan 0.000 0.432 274 K N -1.338 119.054 120.400 -0.012 0.000 2.147 274 K HA -0.230 4.044 4.320 -0.077 0.000 0.205 274 K C 2.010 178.642 176.600 0.054 0.000 1.049 274 K CA 1.542 57.842 56.287 0.020 0.000 0.936 274 K CB -0.465 32.051 32.500 0.027 0.000 0.722 274 K HN 0.401 nan 8.250 nan 0.000 0.446 275 Y N 0.706 120.968 120.300 -0.063 0.000 2.314 275 Y HA -0.171 4.335 4.550 -0.072 0.000 0.293 275 Y C 2.293 178.171 175.900 -0.036 0.000 1.129 275 Y CA 1.335 59.406 58.100 -0.049 0.000 1.201 275 Y CB 0.251 38.670 38.460 -0.069 0.000 0.999 275 Y HN 0.102 nan 8.280 nan 0.000 0.541 276 Q N -0.119 119.714 119.800 0.055 0.000 2.378 276 Q HA 0.023 4.317 4.340 -0.077 0.000 0.205 276 Q C 1.244 177.224 176.000 -0.033 0.000 0.954 276 Q CA 1.359 57.165 55.803 0.005 0.000 0.901 276 Q CB 0.263 29.029 28.738 0.047 0.000 0.981 276 Q HN 0.608 nan 8.270 nan 0.000 0.483 277 G N -1.614 107.169 108.800 -0.029 0.000 2.508 277 G HA2 0.376 4.290 3.960 -0.077 0.000 0.167 277 G HA3 0.376 4.290 3.960 -0.077 0.000 0.167 277 G C 0.593 175.478 174.900 -0.026 0.000 1.534 277 G CA 0.814 45.901 45.100 -0.022 0.000 0.707 277 G HN 0.565 nan 8.290 nan 0.000 0.717 278 F N -0.542 119.405 119.950 -0.004 0.000 2.183 278 F HA 0.066 4.547 4.527 -0.077 0.000 0.318 278 F C 2.286 178.100 175.800 0.022 0.000 0.540 278 F CA 1.115 59.120 58.000 0.007 0.000 0.912 278 F CB -1.322 nan 39.000 nan 0.000 4.135 278 F HN 1.329 nan 8.300 nan 0.000 0.137 279 G N 0.348 109.164 108.800 0.027 0.000 2.501 279 G HA2 0.242 4.156 3.960 -0.077 0.000 0.220 279 G HA3 0.242 4.156 3.960 -0.077 0.000 0.220 279 G C 1.527 176.455 174.900 0.047 0.000 1.114 279 G CA 3.434 48.562 45.100 0.047 0.000 0.757 279 G HN 2.380 nan 8.290 nan 0.000 0.559 280 R N 0.622 121.141 120.500 0.032 0.000 2.237 280 R HA 0.281 4.575 4.340 -0.077 0.000 0.219 280 R C 1.651 177.973 176.300 0.037 0.000 1.080 280 R CA 0.941 57.063 56.100 0.036 0.000 0.995 280 R CB -1.133 nan 30.300 nan 0.000 0.875 280 R HN 0.515 nan 8.270 nan 0.000 0.462 281 G N -0.212 108.606 108.800 0.030 0.000 2.414 281 G HA2 0.418 4.332 3.960 -0.077 0.000 0.236 281 G HA3 0.418 4.332 3.960 -0.077 0.000 0.236 281 G C -0.608 174.303 174.900 0.019 0.000 1.293 281 G CA 0.262 45.376 45.100 0.023 0.000 0.869 281 G HN 0.434 nan 8.290 nan 0.000 0.556 282 V N 2.312 122.235 119.914 0.016 0.000 2.686 282 V HA 0.238 4.312 4.120 -0.077 0.000 0.306 282 V C -0.333 175.761 176.094 -0.001 0.000 1.065 282 V CA -1.244 61.057 62.300 0.001 0.000 0.894 282 V CB 2.025 33.861 31.823 0.021 0.000 1.004 282 V HN 0.831 nan 8.190 nan 0.000 0.424 283 N N 3.987 122.671 118.700 -0.028 0.000 2.422 283 N HA 0.546 5.240 4.740 -0.077 0.000 0.264 283 N C -1.022 174.479 175.510 -0.015 0.000 1.063 283 N CA -0.080 52.959 53.050 -0.018 0.000 0.959 283 N CB 0.682 39.151 38.487 -0.029 0.000 1.087 283 N HN 0.631 nan 8.380 nan 0.000 0.483 284 I N 2.094 122.675 120.570 0.018 0.000 2.406 284 I HA 0.237 4.361 4.170 -0.077 0.000 0.290 284 I C -0.131 175.998 176.117 0.020 0.000 0.999 284 I CA -0.735 60.582 61.300 0.029 0.000 1.124 284 I CB 2.001 40.077 38.000 0.126 0.000 1.289 284 I HN 0.364 nan 8.210 nan 0.000 0.441 285 T N 7.245 121.788 114.554 -0.018 0.000 2.727 285 T HA 0.495 4.799 4.350 -0.077 0.000 0.298 285 T C 0.023 174.704 174.700 -0.033 0.000 0.942 285 T CA -0.387 61.697 62.100 -0.026 0.000 0.997 285 T CB 0.191 69.028 68.868 -0.051 0.000 0.917 285 T HN 0.255 nan 8.240 nan 0.000 0.487 286 L N 2.227 123.452 121.223 0.004 0.000 2.357 286 L HA 0.652 4.946 4.340 -0.077 0.000 0.273 286 L C 1.476 178.340 176.870 -0.010 0.000 1.080 286 L CA -0.383 54.470 54.840 0.022 0.000 0.803 286 L CB 1.023 43.123 42.059 0.068 0.000 1.174 286 L HN 0.901 nan 8.230 nan 0.000 0.443 287 G N 1.796 110.592 108.800 -0.006 0.000 2.238 287 G HA2 -0.199 3.715 3.960 -0.077 0.000 0.217 287 G HA3 -0.199 3.715 3.960 -0.077 0.000 0.217 287 G C 0.032 174.879 174.900 -0.088 0.000 0.996 287 G CA -0.509 44.576 45.100 -0.025 0.000 0.632 287 G HN 0.356 nan 8.290 nan 0.000 0.503 288 L N 0.786 121.896 121.223 -0.188 0.000 2.456 288 L HA 0.367 4.661 4.340 -0.077 0.000 0.257 288 L C -1.023 175.664 176.870 -0.306 0.000 1.162 288 L CA -1.769 52.860 54.840 -0.352 0.000 0.808 288 L CB 0.782 42.402 42.059 -0.733 0.000 1.136 288 L HN -0.144 nan 8.230 nan 0.000 0.466 289 P HA -0.037 nan 4.420 nan 0.000 0.234 289 P C -0.806 176.523 177.300 0.048 0.000 1.167 289 P CA 0.900 63.982 63.100 -0.030 0.000 0.763 289 P CB 0.080 31.843 31.700 0.104 0.000 0.835 290 F N -3.579 116.363 119.950 -0.014 0.000 2.650 290 F HA 0.527 5.008 4.527 -0.076 0.000 0.320 290 F C -0.530 175.227 175.800 -0.070 0.000 1.091 290 F CA -2.364 55.613 58.000 -0.039 0.000 0.962 290 F CB 0.388 39.363 39.000 -0.041 0.000 1.363 290 F HN -0.450 nan 8.300 nan 0.000 0.482 291 I N 2.920 123.589 120.570 0.166 0.000 2.533 291 I HA 0.297 4.421 4.170 -0.077 0.000 0.284 291 I C 0.070 176.242 176.117 0.091 0.000 1.109 291 I CA -0.064 61.249 61.300 0.022 0.000 1.412 291 I CB 0.591 38.569 38.000 -0.038 0.000 1.396 291 I HN 0.544 nan 8.210 nan 0.000 0.543 292 R N 5.519 125.995 120.500 -0.040 0.000 2.515 292 R HA 0.449 4.743 4.340 -0.077 0.000 0.291 292 R C -1.075 175.173 176.300 -0.087 0.000 1.046 292 R CA -0.373 55.693 56.100 -0.057 0.000 0.914 292 R CB 1.928 32.150 30.300 -0.131 0.000 1.191 292 R HN 0.825 nan 8.270 nan 0.000 0.435 293 T N -0.498 114.005 114.554 -0.086 0.000 2.942 293 T HA 0.667 4.971 4.350 -0.077 0.000 0.289 293 T C -0.488 174.138 174.700 -0.124 0.000 1.044 293 T CA -0.709 61.340 62.100 -0.085 0.000 1.023 293 T CB 1.950 70.779 68.868 -0.065 0.000 1.123 293 T HN 0.400 nan 8.240 nan 0.000 0.512 294 S N -0.036 115.576 115.700 -0.145 0.000 2.570 294 S HA 0.613 5.037 4.470 -0.077 0.000 0.270 294 S C -0.254 174.179 174.600 -0.278 0.000 1.149 294 S CA -0.427 57.642 58.200 -0.218 0.000 0.837 294 S CB 1.222 64.316 63.200 -0.177 0.000 1.124 294 S HN 1.383 nan 8.310 nan 0.000 0.465 295 V N 1.319 120.964 119.914 -0.448 0.000 3.237 295 V HA 0.435 4.509 4.120 -0.077 0.000 0.305 295 V C 0.597 176.472 176.094 -0.365 0.000 1.096 295 V CA 0.389 62.371 62.300 -0.531 0.000 1.130 295 V CB 0.537 31.827 31.823 -0.889 0.000 1.048 295 V HN 0.958 nan 8.190 nan 0.000 0.484 296 D N -0.415 119.796 120.400 -0.314 0.000 2.398 296 D HA 0.139 4.733 4.640 -0.077 0.000 0.210 296 D C 0.608 176.869 176.300 -0.065 0.000 1.094 296 D CA 0.133 54.055 54.000 -0.129 0.000 0.839 296 D CB 0.037 40.820 40.800 -0.027 0.000 0.963 296 D HN 0.947 nan 8.370 nan 0.000 0.506 297 H N -2.694 116.380 119.070 0.007 0.000 2.713 297 H HA 0.715 5.225 4.556 -0.077 0.000 0.340 297 H C 0.511 175.859 175.328 0.032 0.000 1.271 297 H CA -1.081 54.982 56.048 0.026 0.000 1.306 297 H CB 0.600 30.381 29.762 0.032 0.000 1.839 297 H HN -0.073 nan 8.280 nan 0.000 0.627 298 G N -0.980 107.976 108.800 0.260 0.000 2.525 298 G HA2 0.202 4.116 3.960 -0.077 0.000 0.287 298 G HA3 0.202 4.116 3.960 -0.077 0.000 0.287 298 G C 0.947 175.989 174.900 0.237 0.000 1.350 298 G CA 0.025 45.233 45.100 0.179 0.000 1.039 298 G HN 0.758 nan 8.290 nan 0.000 0.513 299 T N -2.658 111.997 114.554 0.168 0.000 3.072 299 T HA 0.244 4.548 4.350 -0.077 0.000 0.266 299 T C 1.651 176.421 174.700 0.116 0.000 1.127 299 T CA 1.216 63.409 62.100 0.155 0.000 1.107 299 T CB -0.371 68.583 68.868 0.144 0.000 0.910 299 T HN 1.983 nan 8.240 nan 0.000 0.513 300 A N 1.744 124.623 122.820 0.098 0.000 2.364 300 A HA -0.128 4.146 4.320 -0.077 0.000 0.288 300 A C 1.485 179.089 177.584 0.033 0.000 1.433 300 A CA 0.607 52.674 52.037 0.050 0.000 0.757 300 A CB -2.134 16.871 19.000 0.009 0.000 1.098 300 A HN 0.468 nan 8.150 nan 0.000 0.380 301 L N -0.445 120.799 121.223 0.034 0.000 2.129 301 L HA -0.219 4.075 4.340 -0.077 0.000 0.212 301 L C 2.822 179.691 176.870 -0.000 0.000 1.087 301 L CA 2.776 57.620 54.840 0.007 0.000 0.757 301 L CB -2.144 39.903 42.059 -0.019 0.000 0.896 301 L HN 0.927 nan 8.230 nan 0.000 0.434 302 E N -0.565 119.637 120.200 0.004 0.000 2.409 302 E HA -0.140 4.164 4.350 -0.077 0.000 0.198 302 E C 2.096 178.694 176.600 -0.003 0.000 1.024 302 E CA 0.970 57.370 56.400 -0.001 0.000 0.861 302 E CB -0.307 29.395 29.700 0.003 0.000 0.788 302 E HN 0.341 nan 8.360 nan 0.000 0.521 303 L N -0.732 120.489 121.223 -0.003 0.000 2.515 303 L HA 0.457 4.751 4.340 -0.077 0.000 0.223 303 L C 1.678 178.545 176.870 -0.004 0.000 1.079 303 L CA 0.414 55.249 54.840 -0.007 0.000 0.857 303 L CB -0.035 42.014 42.059 -0.017 0.000 1.050 303 L HN 0.328 nan 8.230 nan 0.000 0.476 304 A N 0.027 122.848 122.820 0.001 0.000 2.566 304 A HA 0.379 4.653 4.320 -0.077 0.000 0.245 304 A C 1.537 179.120 177.584 -0.001 0.000 1.056 304 A CA 0.780 52.820 52.037 0.004 0.000 0.757 304 A CB -0.840 18.163 19.000 0.005 0.000 0.979 304 A HN 0.778 nan 8.150 nan 0.000 0.508 305 G N 0.573 109.374 108.800 0.001 0.000 2.143 305 G HA2 -0.115 3.799 3.960 -0.077 0.000 0.248 305 G HA3 -0.115 3.799 3.960 -0.077 0.000 0.248 305 G C 0.845 175.743 174.900 -0.003 0.000 0.991 305 G CA 1.401 46.500 45.100 -0.003 0.000 0.689 305 G HN 1.706 nan 8.290 nan 0.000 0.522 306 R N -0.522 119.976 120.500 -0.002 0.000 2.105 306 R HA 0.665 4.959 4.340 -0.077 0.000 0.214 306 R C 2.946 179.245 176.300 -0.002 0.000 1.091 306 R CA 2.264 58.362 56.100 -0.003 0.000 1.007 306 R CB -0.725 nan 30.300 nan 0.000 0.912 306 R HN 2.280 nan 8.270 nan 0.000 0.450 307 G N -3.141 105.659 108.800 -0.000 0.000 2.192 307 G HA2 0.168 4.082 3.960 -0.077 0.000 0.193 307 G HA3 0.168 4.082 3.960 -0.077 0.000 0.193 307 G C 0.864 175.765 174.900 0.002 0.000 0.999 307 G CA 0.844 45.945 45.100 0.002 0.000 0.659 307 G HN 1.312 nan 8.290 nan 0.000 0.503 308 K N -0.139 120.260 120.400 -0.001 0.000 2.593 308 K HA 0.882 5.156 4.320 -0.077 0.000 0.208 308 K C 1.888 178.482 176.600 -0.009 0.000 1.051 308 K CA 1.379 57.664 56.287 -0.003 0.000 1.111 308 K CB -0.064 32.433 32.500 -0.005 0.000 0.849 308 K HN 1.556 nan 8.250 nan 0.000 0.479 309 A N 1.049 123.866 122.820 -0.005 0.000 1.885 309 A HA 0.052 4.326 4.320 -0.077 0.000 0.215 309 A C 0.809 178.380 177.584 -0.021 0.000 1.255 309 A CA 1.869 53.899 52.037 -0.012 0.000 0.692 309 A CB -0.310 nan 19.000 nan 0.000 0.842 309 A HN 0.897 nan 8.150 nan 0.000 0.465 310 D N -4.278 116.130 120.400 0.014 0.000 3.378 310 D HA -0.097 4.497 4.640 -0.077 0.000 0.203 310 D C -0.182 176.169 176.300 0.086 0.000 1.141 310 D CA 0.705 54.725 54.000 0.035 0.000 0.822 310 D CB -1.160 39.646 40.800 0.010 0.000 0.626 310 D HN 0.549 nan 8.370 nan 0.000 0.307 311 V N 3.269 123.252 119.914 0.116 0.000 3.510 311 V HA 0.185 4.258 4.120 -0.077 0.000 0.270 311 V C 2.151 178.380 176.094 0.225 0.000 1.201 311 V CA 2.132 64.545 62.300 0.189 0.000 1.166 311 V CB -0.440 31.462 31.823 0.133 0.000 0.825 311 V HN 0.709 nan 8.190 nan 0.000 0.484 312 G N 0.926 109.826 108.800 0.166 0.000 2.599 312 G HA2 -0.421 3.493 3.960 -0.077 0.000 0.219 312 G HA3 -0.421 3.493 3.960 -0.077 0.000 0.219 312 G C 1.812 176.820 174.900 0.180 0.000 1.193 312 G CA 1.624 46.816 45.100 0.153 0.000 0.778 312 G HN 0.788 nan 8.290 nan 0.000 0.589 313 S N -0.574 115.248 115.700 0.204 0.000 2.428 313 S HA 0.055 4.479 4.470 -0.077 0.000 0.230 313 S C 2.128 176.825 174.600 0.161 0.000 1.014 313 S CA 1.074 59.371 58.200 0.163 0.000 0.957 313 S CB -0.355 62.948 63.200 0.171 0.000 0.784 313 S HN 0.191 nan 8.310 nan 0.000 0.499 314 F N 2.160 122.182 119.950 0.120 0.000 2.206 314 F HA 0.265 4.746 4.527 -0.076 0.000 0.298 314 F C 1.985 177.819 175.800 0.057 0.000 1.090 314 F CA 0.146 58.186 58.000 0.067 0.000 1.323 314 F CB -0.369 38.679 39.000 0.080 0.000 1.028 314 F HN 0.165 nan 8.300 nan 0.000 0.492 315 I N -0.379 120.405 120.570 0.355 0.000 2.252 315 I HA -0.309 3.815 4.170 -0.077 0.000 0.245 315 I C 2.386 178.653 176.117 0.251 0.000 1.102 315 I CA 1.839 63.332 61.300 0.322 0.000 1.385 315 I CB -0.829 37.354 38.000 0.305 0.000 1.064 315 I HN 0.217 nan 8.210 nan 0.000 0.414 316 T N -0.846 113.818 114.554 0.183 0.000 2.821 316 T HA -0.061 4.243 4.350 -0.077 0.000 0.267 316 T C 1.981 176.742 174.700 0.102 0.000 1.046 316 T CA 0.948 63.126 62.100 0.130 0.000 1.139 316 T CB -0.404 68.520 68.868 0.095 0.000 0.871 316 T HN 0.327 nan 8.240 nan 0.000 0.454 317 A N 1.415 124.284 122.820 0.081 0.000 1.898 317 A HA 0.190 4.464 4.320 -0.077 0.000 0.216 317 A C 2.302 179.914 177.584 0.046 0.000 1.181 317 A CA 1.390 53.441 52.037 0.024 0.000 0.620 317 A CB -0.831 18.124 19.000 -0.076 0.000 0.819 317 A HN 0.450 nan 8.150 nan 0.000 0.442 318 L N 0.382 121.663 121.223 0.096 0.000 2.027 318 L HA -0.113 4.181 4.340 -0.077 0.000 0.206 318 L C 1.852 178.772 176.870 0.083 0.000 1.074 318 L CA 2.121 56.983 54.840 0.037 0.000 0.745 318 L CB -0.904 41.097 42.059 -0.096 0.000 0.898 318 L HN 0.304 nan 8.230 nan 0.000 0.433 319 N N -0.166 118.639 118.700 0.176 0.000 2.104 319 N HA -0.236 4.458 4.740 -0.077 0.000 0.190 319 N C 1.960 177.534 175.510 0.107 0.000 1.024 319 N CA 1.806 54.971 53.050 0.191 0.000 0.853 319 N CB -0.457 38.147 38.487 0.193 0.000 1.008 319 N HN 0.426 nan 8.380 nan 0.000 0.424 320 L N 0.713 121.983 121.223 0.078 0.000 2.017 320 L HA -0.135 4.159 4.340 -0.077 0.000 0.208 320 L C 2.180 179.047 176.870 -0.004 0.000 1.073 320 L CA 1.494 56.361 54.840 0.047 0.000 0.745 320 L CB -0.363 41.725 42.059 0.050 0.000 0.894 320 L HN 0.104 nan 8.230 nan 0.000 0.432 321 A N 0.006 122.817 122.820 -0.015 0.000 1.902 321 A HA -0.220 4.054 4.320 -0.077 0.000 0.217 321 A C 2.156 179.720 177.584 -0.033 0.000 1.181 321 A CA 1.980 53.987 52.037 -0.051 0.000 0.623 321 A CB -0.874 18.100 19.000 -0.044 0.000 0.818 321 A HN 0.521 nan 8.150 nan 0.000 0.443 322 I N -0.442 120.136 120.570 0.013 0.000 2.226 322 I HA -0.186 3.938 4.170 -0.077 0.000 0.245 322 I C 1.676 177.807 176.117 0.022 0.000 1.100 322 I CA 1.105 62.427 61.300 0.036 0.000 1.374 322 I CB -0.309 37.750 38.000 0.099 0.000 1.057 322 I HN 0.331 nan 8.210 nan 0.000 0.413 326 V N 2.447 122.358 119.914 -0.004 0.000 2.332 326 V HA -0.223 3.851 4.120 -0.077 0.000 0.248 326 V C 1.661 177.756 176.094 0.003 0.000 1.055 326 V CA 2.356 64.660 62.300 0.007 0.000 1.038 326 V CB -0.656 31.177 31.823 0.017 0.000 0.651 326 V HN 0.408 nan 8.190 nan 0.000 0.450 327 N N 0.087 118.785 118.700 -0.003 0.000 2.461 327 N HA -0.037 4.657 4.740 -0.077 0.000 0.188 327 N C 1.456 176.963 175.510 -0.006 0.000 1.134 327 N CA 1.239 54.290 53.050 0.003 0.000 0.878 327 N CB 0.187 38.684 38.487 0.017 0.000 0.972 327 N HN 0.754 nan 8.380 nan 0.000 0.456 328 T N -4.404 110.140 114.554 -0.017 0.000 3.004 328 T HA 0.206 4.510 4.350 -0.077 0.000 0.266 328 T C 0.748 175.441 174.700 -0.011 0.000 0.986 328 T CA -0.276 61.812 62.100 -0.021 0.000 0.902 328 T CB 0.745 69.588 68.868 -0.042 0.000 1.118 328 T HN -0.064 nan 8.240 nan 0.000 0.522 329 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 329 Q HA 0.000 4.294 4.340 -0.077 0.000 0.214 329 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 329 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481