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 1zdy_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAADVERVYA AMEEAAGLLG VACARDKIYP LLSTFQDTLV EGGSVVVFSM DATA SEQUENCE ASGRHSTELD FSISVPTSHG DPYATVVEKG LFPATGHPVD DLLADTQKHL DATA SEQUENCE PVSMFAIDGE VTGGFKKTYA FFPTDNMPGV AELSAIPSMP PAVAENAELF DATA SEQUENCE ARYGLDKVQM TSMDYKKRQV NLYFSELSAQ TLEAESVLAL VRELGLHVPN DATA SEQUENCE ELGLKFCKRS FSVYPTLNWE TGKIDRLCFA VISNDPTLVP SSDEGDIEKF DATA SEQUENCE HNYATKAPYA YVGEKRTLVY GLTLSPKEEY YKLGAYYHIT DVQRGLLKAF DATA SEQUENCE D 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.620 176.600 0.034 0.000 1.382 3 E CA 0.000 56.420 56.400 0.033 0.000 0.976 3 E CB 0.000 29.721 29.700 0.035 0.000 0.812 4 A N 0.802 123.643 122.820 0.035 0.000 1.883 4 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 4 A C 2.072 179.694 177.584 0.064 0.000 1.186 4 A CA 3.077 55.143 52.037 0.049 0.000 0.624 4 A CB -1.305 17.727 19.000 0.052 0.000 0.822 4 A HN 0.704 nan 8.150 nan 0.000 0.444 5 A N -0.218 122.640 122.820 0.063 0.000 1.908 5 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 5 A C 1.815 179.452 177.584 0.088 0.000 1.181 5 A CA 1.921 54.002 52.037 0.074 0.000 0.627 5 A CB -0.628 18.409 19.000 0.062 0.000 0.818 5 A HN 0.526 nan 8.150 nan 0.000 0.445 6 D N -0.238 120.212 120.400 0.085 0.000 2.117 6 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 6 D C 2.136 178.491 176.300 0.091 0.000 0.987 6 D CA 1.512 55.579 54.000 0.111 0.000 0.829 6 D CB -0.443 40.426 40.800 0.115 0.000 0.961 6 D HN 0.221 nan 8.370 nan 0.000 0.460 7 V N 1.612 121.547 119.914 0.035 0.000 2.287 7 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 7 V C 2.326 178.417 176.094 -0.006 0.000 1.053 7 V CA 1.806 64.067 62.300 -0.064 0.000 1.027 7 V CB -0.499 31.210 31.823 -0.191 0.000 0.646 7 V HN 0.213 nan 8.190 nan 0.000 0.447 8 E N -0.254 120.006 120.200 0.100 0.000 2.077 8 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 8 E C 2.416 179.114 176.600 0.165 0.000 0.989 8 E CA 1.395 57.917 56.400 0.202 0.000 0.800 8 E CB -0.246 29.562 29.700 0.179 0.000 0.746 8 E HN 0.482 nan 8.360 nan 0.000 0.452 9 R N 0.913 121.490 120.500 0.129 0.000 2.073 9 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 9 R C 2.255 178.600 176.300 0.076 0.000 1.134 9 R CA 1.335 57.511 56.100 0.128 0.000 0.952 9 R CB -0.183 30.224 30.300 0.179 0.000 0.850 9 R HN 0.023 nan 8.270 nan 0.000 0.433 10 V N 0.235 120.194 119.914 0.077 0.000 2.358 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 10 V C 2.005 178.056 176.094 -0.071 0.000 1.047 10 V CA 1.771 64.054 62.300 -0.028 0.000 1.035 10 V CB -0.725 31.120 31.823 0.037 0.000 0.658 10 V HN 0.401 nan 8.190 nan 0.000 0.452 11 Y N 1.424 121.662 120.300 -0.104 0.000 2.200 11 Y HA -0.146 4.404 4.550 -0.001 0.000 0.290 11 Y C 2.387 178.217 175.900 -0.117 0.000 1.137 11 Y CA 1.195 59.233 58.100 -0.103 0.000 1.163 11 Y CB -0.560 37.925 38.460 0.042 0.000 0.988 11 Y HN 0.152 nan 8.280 nan 0.000 0.518 12 A N 0.212 122.972 122.820 -0.100 0.000 1.933 12 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 12 A C 2.407 179.828 177.584 -0.273 0.000 1.175 12 A CA 1.788 53.725 52.037 -0.166 0.000 0.628 12 A CB -1.361 17.626 19.000 -0.022 0.000 0.814 12 A HN 0.558 nan 8.150 nan 0.000 0.444 13 A N -0.801 121.833 122.820 -0.310 0.000 1.898 13 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 13 A C 2.246 179.463 177.584 -0.612 0.000 1.181 13 A CA 1.685 53.483 52.037 -0.399 0.000 0.620 13 A CB -0.497 18.063 19.000 -0.735 0.000 0.819 13 A HN 0.578 nan 8.150 nan 0.000 0.442 14 M N -0.514 118.593 119.600 -0.822 0.000 2.117 14 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 14 M C 1.907 177.760 176.300 -0.745 0.000 1.065 14 M CA 1.900 56.504 55.300 -1.159 0.000 1.114 14 M CB -0.221 31.855 32.600 -0.874 0.000 1.361 14 M HN 0.518 nan 8.290 nan 0.000 0.408 15 E N -0.237 119.572 120.200 -0.651 0.000 2.106 15 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 15 E C 1.851 178.275 176.600 -0.294 0.000 0.984 15 E CA 1.322 57.445 56.400 -0.463 0.000 0.806 15 E CB -0.127 29.299 29.700 -0.457 0.000 0.750 15 E HN 0.628 nan 8.360 nan 0.000 0.458 16 E N 0.584 120.619 120.200 -0.275 0.000 2.047 16 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 16 E C 2.047 178.571 176.600 -0.126 0.000 0.987 16 E CA 0.940 57.244 56.400 -0.160 0.000 0.799 16 E CB -0.024 29.602 29.700 -0.123 0.000 0.752 16 E HN 0.190 nan 8.360 nan 0.000 0.449 17 A N 1.227 123.935 122.820 -0.187 0.000 1.877 17 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 17 A C 2.393 179.986 177.584 0.015 0.000 1.186 17 A CA 1.890 53.905 52.037 -0.037 0.000 0.620 17 A CB -0.809 18.125 19.000 -0.111 0.000 0.822 17 A HN 0.406 nan 8.150 nan 0.000 0.443 18 A N -0.551 122.191 122.820 -0.132 0.000 1.972 18 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 18 A C 2.375 179.925 177.584 -0.057 0.000 1.169 18 A CA 1.833 53.813 52.037 -0.095 0.000 0.635 18 A CB -1.322 17.592 19.000 -0.142 0.000 0.810 18 A HN 0.749 nan 8.150 nan 0.000 0.446 19 G N -0.050 108.709 108.800 -0.068 0.000 2.422 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 19 G C 1.460 176.357 174.900 -0.005 0.000 1.146 19 G CA 1.008 46.083 45.100 -0.041 0.000 0.769 19 G HN 0.462 nan 8.290 nan 0.000 0.547 20 L N -0.251 120.990 121.223 0.029 0.000 2.275 20 L HA 0.099 4.438 4.340 -0.000 0.000 0.215 20 L C 2.233 179.133 176.870 0.050 0.000 1.119 20 L CA 0.443 55.325 54.840 0.070 0.000 0.790 20 L CB -0.156 42.002 42.059 0.164 0.000 0.919 20 L HN 0.197 nan 8.230 nan 0.000 0.443 21 L N -0.848 120.382 121.223 0.011 0.000 2.640 21 L HA 0.284 4.624 4.340 -0.000 0.000 0.230 21 L C 1.355 178.207 176.870 -0.030 0.000 1.123 21 L CA 0.314 55.130 54.840 -0.039 0.000 0.900 21 L CB -0.053 41.945 42.059 -0.102 0.000 1.146 21 L HN 0.364 nan 8.230 nan 0.000 0.484 22 G N 0.945 109.735 108.800 -0.018 0.000 2.160 22 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 22 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 22 G C 0.032 174.920 174.900 -0.020 0.000 1.008 22 G CA 0.163 45.254 45.100 -0.015 0.000 0.724 22 G HN 0.141 nan 8.290 nan 0.000 0.514 23 V N 0.248 120.144 119.914 -0.029 0.000 2.483 23 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 23 V C 0.633 176.708 176.094 -0.031 0.000 1.035 23 V CA -0.267 62.017 62.300 -0.026 0.000 0.896 23 V CB 1.770 33.575 31.823 -0.030 0.000 0.986 23 V HN 1.101 nan 8.190 nan 0.000 0.447 24 A N 3.447 126.257 122.820 -0.017 0.000 2.292 24 A HA 0.589 4.909 4.320 -0.000 0.000 0.319 24 A C -0.121 177.464 177.584 0.001 0.000 1.206 24 A CA -0.365 51.663 52.037 -0.015 0.000 0.835 24 A CB 0.581 19.581 19.000 -0.000 0.000 1.164 24 A HN 0.870 nan 8.150 nan 0.000 0.505 25 C N 1.720 121.014 119.300 -0.009 0.000 2.605 25 C HA 0.559 5.019 4.460 -0.000 0.000 0.404 25 C C 1.248 176.305 174.990 0.110 0.000 1.284 25 C CA -0.019 59.022 59.018 0.038 0.000 2.199 25 C CB 0.310 28.038 27.740 -0.020 0.000 2.647 25 C HN 0.919 nan 8.230 nan 0.000 0.604 26 A N 3.184 126.084 122.820 0.134 0.000 2.621 26 A HA 0.311 4.630 4.320 -0.000 0.000 0.329 26 A C 1.516 179.190 177.584 0.150 0.000 1.458 26 A CA -0.346 51.766 52.037 0.124 0.000 1.052 26 A CB -0.225 18.841 19.000 0.111 0.000 1.142 26 A HN 1.017 nan 8.150 nan 0.000 0.523 27 R N 1.513 122.101 120.500 0.146 0.000 2.119 27 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 27 R C 0.610 176.913 176.300 0.005 0.000 1.146 27 R CA 2.246 58.371 56.100 0.041 0.000 0.962 27 R CB -0.021 30.242 30.300 -0.062 0.000 0.863 27 R HN 0.747 nan 8.270 nan 0.000 0.442 28 D N 0.095 120.510 120.400 0.025 0.000 2.263 28 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 28 D C 1.284 177.628 176.300 0.074 0.000 0.971 28 D CA 1.225 55.244 54.000 0.032 0.000 0.867 28 D CB 0.049 40.864 40.800 0.026 0.000 0.929 28 D HN 0.400 nan 8.370 nan 0.000 0.492 29 K N -0.321 120.143 120.400 0.106 0.000 2.361 29 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 29 K C 1.455 178.162 176.600 0.179 0.000 1.032 29 K CA 0.078 56.456 56.287 0.152 0.000 1.048 29 K CB 1.075 33.680 32.500 0.175 0.000 0.842 29 K HN 0.064 nan 8.250 nan 0.000 0.526 30 I N -0.762 119.892 120.570 0.140 0.000 3.194 30 I HA -0.061 4.109 4.170 -0.000 0.000 0.271 30 I C 1.885 178.022 176.117 0.034 0.000 1.150 30 I CA 0.645 62.006 61.300 0.102 0.000 1.440 30 I CB -0.962 37.111 38.000 0.121 0.000 1.276 30 I HN 0.012 nan 8.210 nan 0.000 0.457 31 Y N 2.617 122.820 120.300 -0.161 0.000 2.114 31 Y HA -0.173 4.376 4.550 -0.001 0.000 0.282 31 Y C -0.385 175.474 175.900 -0.068 0.000 1.165 31 Y CA 2.625 60.604 58.100 -0.202 0.000 1.148 31 Y CB -1.709 36.569 38.460 -0.304 0.000 0.972 31 Y HN 0.127 nan 8.280 nan 0.000 0.504 32 P HA -0.197 nan 4.420 nan 0.000 0.216 32 P C 1.664 178.998 177.300 0.056 0.000 1.150 32 P CA 1.364 64.504 63.100 0.066 0.000 0.837 32 P CB -0.074 31.669 31.700 0.071 0.000 0.786 33 L N -1.080 120.208 121.223 0.108 0.000 2.027 33 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 33 L C 2.178 179.189 176.870 0.235 0.000 1.074 33 L CA 1.721 56.692 54.840 0.219 0.000 0.745 33 L CB -1.243 40.985 42.059 0.282 0.000 0.898 33 L HN -0.135 nan 8.230 nan 0.000 0.433 34 L N -1.278 119.977 121.223 0.055 0.000 2.083 34 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 34 L C 2.463 179.314 176.870 -0.032 0.000 1.083 34 L CA 1.308 56.144 54.840 -0.006 0.000 0.752 34 L CB -0.723 41.214 42.059 -0.203 0.000 0.899 34 L HN 0.239 nan 8.230 nan 0.000 0.433 35 S N -0.770 114.857 115.700 -0.121 0.000 2.356 35 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 35 S C 2.007 176.563 174.600 -0.073 0.000 1.032 35 S CA 1.849 59.989 58.200 -0.101 0.000 1.005 35 S CB -0.399 62.757 63.200 -0.073 0.000 0.867 35 S HN 0.423 nan 8.310 nan 0.000 0.449 36 T N 1.262 115.765 114.554 -0.086 0.000 2.759 36 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 36 T C 0.639 175.074 174.700 -0.441 0.000 1.042 36 T CA 1.133 63.066 62.100 -0.278 0.000 1.140 36 T CB -0.321 68.332 68.868 -0.357 0.000 0.864 36 T HN 0.393 nan 8.240 nan 0.000 0.455 37 F N 1.457 121.406 119.950 -0.001 0.000 2.850 37 F HA 0.259 4.785 4.527 -0.001 0.000 0.306 37 F C 1.855 177.681 175.800 0.043 0.000 1.162 37 F CA -0.923 57.103 58.000 0.043 0.000 1.327 37 F CB -0.310 38.747 39.000 0.095 0.000 0.953 37 F HN 0.180 nan 8.300 nan 0.000 0.507 38 Q N -0.443 119.415 119.800 0.095 0.000 2.181 38 Q HA -0.202 4.138 4.340 -0.000 0.000 0.205 38 Q C 0.763 176.822 176.000 0.097 0.000 0.980 38 Q CA 1.902 57.748 55.803 0.071 0.000 0.862 38 Q CB -0.359 28.383 28.738 0.007 0.000 0.905 38 Q HN 0.304 nan 8.270 nan 0.000 0.429 39 D N 1.325 121.775 120.400 0.083 0.000 2.309 39 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 39 D C 1.725 178.164 176.300 0.232 0.000 0.968 39 D CA 1.790 55.851 54.000 0.101 0.000 0.882 39 D CB 0.042 40.823 40.800 -0.031 0.000 0.918 39 D HN 0.610 nan 8.370 nan 0.000 0.503 40 T N -2.100 112.627 114.554 0.288 0.000 3.081 40 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 40 T C 1.866 176.683 174.700 0.196 0.000 1.100 40 T CA -0.120 62.137 62.100 0.261 0.000 1.038 40 T CB -0.229 68.801 68.868 0.270 0.000 0.962 40 T HN 0.079 nan 8.240 nan 0.000 0.516 41 L N 1.788 123.128 121.223 0.195 0.000 2.627 41 L HA 0.263 4.603 4.340 -0.000 0.000 0.233 41 L C 0.254 177.277 176.870 0.256 0.000 1.144 41 L CA -0.327 54.650 54.840 0.229 0.000 0.892 41 L CB -0.328 41.840 42.059 0.181 0.000 1.039 41 L HN 0.163 nan 8.230 nan 0.000 0.442 42 V N 0.440 120.445 119.914 0.152 0.000 2.614 42 V HA 0.009 4.129 4.120 -0.000 0.000 0.291 42 V C 0.783 176.857 176.094 -0.033 0.000 1.049 42 V CA -0.607 61.739 62.300 0.077 0.000 1.038 42 V CB 0.811 32.662 31.823 0.046 0.000 0.980 42 V HN 0.249 nan 8.190 nan 0.000 0.481 43 E N 2.858 122.969 120.200 -0.148 0.000 2.452 43 E HA 0.397 4.746 4.350 -0.000 0.000 0.261 43 E C 0.664 177.124 176.600 -0.234 0.000 0.987 43 E CA 0.846 57.006 56.400 -0.400 0.000 0.926 43 E CB 0.579 30.092 29.700 -0.312 0.000 0.934 43 E HN 1.124 nan 8.360 nan 0.000 0.452 44 G N 1.063 109.709 108.800 -0.258 0.000 3.322 44 G HA2 0.095 4.055 3.960 -0.000 0.000 0.686 44 G HA3 0.095 4.055 3.960 -0.000 0.000 0.686 44 G C 0.611 175.443 174.900 -0.112 0.000 1.015 44 G CA -0.300 44.708 45.100 -0.152 0.000 0.826 44 G HN 1.018 nan 8.290 nan 0.000 0.538 45 G N -0.061 108.676 108.800 -0.105 0.000 2.205 45 G HA2 0.065 4.025 3.960 -0.000 0.000 0.261 45 G HA3 0.065 4.025 3.960 -0.000 0.000 0.261 45 G C 0.924 175.773 174.900 -0.085 0.000 0.980 45 G CA 1.679 46.725 45.100 -0.091 0.000 0.632 45 G HN 2.438 nan 8.290 nan 0.000 0.533 46 S N -0.735 114.927 115.700 -0.064 0.000 2.509 46 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 46 S C -0.246 174.379 174.600 0.042 0.000 1.118 46 S CA -0.123 58.082 58.200 0.009 0.000 1.074 46 S CB 2.029 65.308 63.200 0.132 0.000 1.038 46 S HN 0.938 nan 8.310 nan 0.000 0.498 47 V N 4.764 124.691 119.914 0.021 0.000 2.444 47 V HA 0.615 4.735 4.120 -0.000 0.000 0.294 47 V C -0.821 175.248 176.094 -0.041 0.000 1.022 47 V CA -0.571 61.740 62.300 0.019 0.000 0.850 47 V CB 1.526 33.333 31.823 -0.027 0.000 0.992 47 V HN 0.766 nan 8.190 nan 0.000 0.426 48 V N 5.504 125.369 119.914 -0.082 0.000 2.577 48 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 48 V C -0.624 175.183 176.094 -0.478 0.000 1.042 48 V CA -0.544 61.598 62.300 -0.263 0.000 0.872 48 V CB 2.233 33.871 31.823 -0.307 0.000 0.998 48 V HN 0.602 nan 8.190 nan 0.000 0.423 49 V N 4.765 124.335 119.914 -0.573 0.000 2.638 49 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 49 V C -1.188 174.694 176.094 -0.352 0.000 1.052 49 V CA -0.575 61.365 62.300 -0.600 0.000 0.885 49 V CB 1.991 33.387 31.823 -0.712 0.000 0.999 49 V HN 0.649 nan 8.190 nan 0.000 0.424 50 F N 1.790 121.775 119.950 0.058 0.000 2.402 50 F HA 0.660 5.187 4.527 0.000 0.000 0.355 50 F C 0.603 176.510 175.800 0.179 0.000 1.123 50 F CA -0.716 57.367 58.000 0.138 0.000 1.021 50 F CB 1.905 41.000 39.000 0.158 0.000 1.160 50 F HN 0.365 nan 8.300 nan 0.000 0.451 51 S N 4.814 120.682 115.700 0.280 0.000 2.482 51 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 51 S C -0.228 174.368 174.600 -0.006 0.000 1.091 51 S CA -0.855 57.433 58.200 0.147 0.000 1.057 51 S CB 1.651 64.929 63.200 0.130 0.000 1.031 51 S HN 0.651 nan 8.310 nan 0.000 0.485 52 M N 1.730 121.214 119.600 -0.195 0.000 2.706 52 M HA 0.979 5.459 4.480 -0.000 0.000 0.304 52 M C -0.688 175.539 176.300 -0.122 0.000 1.217 52 M CA -0.869 54.230 55.300 -0.336 0.000 0.922 52 M CB 1.663 33.759 32.600 -0.839 0.000 1.637 52 M HN 0.591 nan 8.290 nan 0.000 0.492 53 A N 0.721 123.504 122.820 -0.063 0.000 2.569 53 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 53 A C -0.651 177.066 177.584 0.222 0.000 1.136 53 A CA -0.318 51.825 52.037 0.177 0.000 0.710 53 A CB 1.415 20.520 19.000 0.174 0.000 1.303 53 A HN 1.069 nan 8.150 nan 0.000 0.413 54 S N -0.545 115.412 115.700 0.428 0.000 2.745 54 S HA 0.805 5.275 4.470 -0.000 0.000 0.292 54 S C 1.052 175.787 174.600 0.226 0.000 1.127 54 S CA 0.489 58.934 58.200 0.407 0.000 1.007 54 S CB 0.588 64.137 63.200 0.581 0.000 1.165 54 S HN 2.766 nan 8.310 nan 0.000 0.544 55 G N 1.975 110.880 108.800 0.175 0.000 2.634 55 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.309 55 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.309 55 G C 0.627 175.512 174.900 -0.025 0.000 1.265 55 G CA 0.958 46.100 45.100 0.070 0.000 0.998 55 G HN 1.383 nan 8.290 nan 0.000 0.551 56 R N 0.384 120.788 120.500 -0.161 0.000 2.339 56 R HA 0.206 4.546 4.340 -0.000 0.000 0.199 56 R C 1.506 177.522 176.300 -0.474 0.000 1.018 56 R CA 1.904 57.812 56.100 -0.319 0.000 1.036 56 R CB -0.290 29.771 30.300 -0.397 0.000 0.899 56 R HN 0.704 nan 8.270 nan 0.000 0.473 57 H N -0.382 118.570 119.070 -0.196 0.000 2.594 57 H HA 0.150 4.706 4.556 0.000 0.000 0.279 57 H C 1.380 176.648 175.328 -0.100 0.000 1.042 57 H CA 0.404 56.337 56.048 -0.192 0.000 1.177 57 H CB 1.085 30.638 29.762 -0.349 0.000 1.524 57 H HN 0.367 nan 8.280 nan 0.000 0.537 58 S N -0.167 115.541 115.700 0.013 0.000 2.522 58 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 58 S C 1.800 176.382 174.600 -0.029 0.000 0.986 58 S CA 0.907 59.106 58.200 -0.001 0.000 0.929 58 S CB -0.539 62.669 63.200 0.012 0.000 0.769 58 S HN 0.491 nan 8.310 nan 0.000 0.529 59 T N -1.415 113.121 114.554 -0.029 0.000 3.219 59 T HA 0.348 4.698 4.350 -0.000 0.000 0.249 59 T C 0.002 174.693 174.700 -0.016 0.000 1.099 59 T CA -0.247 61.837 62.100 -0.026 0.000 0.988 59 T CB -0.215 68.636 68.868 -0.027 0.000 0.999 59 T HN 0.372 nan 8.240 nan 0.000 0.550 60 E N 0.409 120.603 120.200 -0.011 0.000 2.317 60 E HA 0.656 5.005 4.350 -0.000 0.000 0.270 60 E C -1.864 174.738 176.600 0.002 0.000 0.885 60 E CA -1.058 55.347 56.400 0.008 0.000 0.760 60 E CB 1.869 31.584 29.700 0.025 0.000 1.227 60 E HN 0.218 nan 8.360 nan 0.000 0.434 61 L N 3.393 124.633 121.223 0.029 0.000 2.349 61 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 61 L C -1.326 175.622 176.870 0.129 0.000 0.996 61 L CA -0.336 54.530 54.840 0.043 0.000 0.825 61 L CB 1.407 43.477 42.059 0.019 0.000 1.243 61 L HN 0.483 nan 8.230 nan 0.000 0.412 62 D N 4.143 124.620 120.400 0.127 0.000 2.294 62 D HA 0.478 5.118 4.640 -0.000 0.000 0.250 62 D C -0.847 175.616 176.300 0.271 0.000 1.058 62 D CA 0.350 54.419 54.000 0.115 0.000 0.950 62 D CB 1.628 42.450 40.800 0.037 0.000 1.158 62 D HN 0.366 nan 8.370 nan 0.000 0.453 63 F N -1.757 118.286 119.950 0.155 0.000 2.588 63 F HA 0.679 5.205 4.527 -0.001 0.000 0.310 63 F C -0.911 174.936 175.800 0.077 0.000 1.082 63 F CA -0.887 57.235 58.000 0.203 0.000 0.929 63 F CB 1.572 40.765 39.000 0.323 0.000 1.254 63 F HN -0.007 nan 8.300 nan 0.000 0.455 64 S N 3.322 119.091 115.700 0.114 0.000 2.571 64 S HA 0.755 5.225 4.470 -0.000 0.000 0.284 64 S C -1.059 173.535 174.600 -0.011 0.000 1.128 64 S CA -0.576 57.605 58.200 -0.032 0.000 0.970 64 S CB 1.503 64.585 63.200 -0.196 0.000 1.039 64 S HN 0.631 nan 8.310 nan 0.000 0.485 65 I N 2.558 123.148 120.570 0.032 0.000 2.478 65 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 65 I C 0.324 176.427 176.117 -0.025 0.000 1.042 65 I CA -0.614 60.695 61.300 0.015 0.000 1.067 65 I CB 2.191 40.244 38.000 0.088 0.000 1.233 65 I HN 0.696 nan 8.210 nan 0.000 0.431 66 S N 5.549 121.216 115.700 -0.055 0.000 2.572 66 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 66 S C -0.380 174.195 174.600 -0.042 0.000 1.341 66 S CA -0.528 57.615 58.200 -0.095 0.000 1.043 66 S CB 1.392 64.481 63.200 -0.186 0.000 0.887 66 S HN 0.359 nan 8.310 nan 0.000 0.516 67 V N 4.196 124.096 119.914 -0.024 0.000 2.569 67 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 67 V C -2.280 173.794 176.094 -0.035 0.000 1.044 67 V CA -1.870 60.449 62.300 0.032 0.000 0.874 67 V CB 1.831 33.756 31.823 0.169 0.000 1.002 67 V HN 0.870 nan 8.190 nan 0.000 0.424 68 P HA 0.090 nan 4.420 nan 0.000 0.269 68 P C 1.045 178.304 177.300 -0.068 0.000 1.215 68 P CA 0.127 63.068 63.100 -0.266 0.000 0.780 68 P CB 0.864 32.317 31.700 -0.411 0.000 0.898 69 T N -1.731 112.767 114.554 -0.093 0.000 2.881 69 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 69 T C 1.776 176.580 174.700 0.173 0.000 1.068 69 T CA 1.623 63.732 62.100 0.015 0.000 1.131 69 T CB -1.227 67.515 68.868 -0.210 0.000 0.871 69 T HN 0.498 nan 8.240 nan 0.000 0.479 70 S N 1.205 116.962 115.700 0.096 0.000 2.442 70 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 70 S C 1.756 176.536 174.600 0.301 0.000 1.007 70 S CA 0.896 59.195 58.200 0.165 0.000 0.965 70 S CB -1.104 62.179 63.200 0.139 0.000 0.773 70 S HN 0.828 nan 8.310 nan 0.000 0.504 71 H N 1.690 120.852 119.070 0.153 0.000 2.547 71 H HA 0.345 4.901 4.556 -0.000 0.000 0.272 71 H C 1.383 176.801 175.328 0.151 0.000 0.989 71 H CA -0.178 55.957 56.048 0.145 0.000 1.214 71 H CB -0.148 29.727 29.762 0.188 0.000 1.389 71 H HN 0.668 nan 8.280 nan 0.000 0.577 72 G N 1.493 110.494 108.800 0.335 0.000 2.730 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 72 G C -0.846 174.139 174.900 0.142 0.000 1.343 72 G CA -0.461 44.787 45.100 0.247 0.000 0.826 72 G HN 0.353 nan 8.290 nan 0.000 0.582 73 D N 1.435 121.840 120.400 0.008 0.000 2.554 73 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 73 D C 0.161 176.351 176.300 -0.183 0.000 1.213 73 D CA -0.395 53.433 54.000 -0.287 0.000 0.900 73 D CB 0.984 41.742 40.800 -0.071 0.000 1.135 73 D HN 0.164 nan 8.370 nan 0.000 0.522 74 P HA -0.179 nan 4.420 nan 0.000 0.221 74 P C 1.324 178.650 177.300 0.043 0.000 1.150 74 P CA 0.672 63.805 63.100 0.055 0.000 0.800 74 P CB 0.050 31.764 31.700 0.023 0.000 0.787 75 Y N 1.712 121.931 120.300 -0.136 0.000 2.220 75 Y HA 0.025 4.575 4.550 -0.001 0.000 0.291 75 Y C 2.618 178.430 175.900 -0.147 0.000 1.129 75 Y CA 1.211 59.205 58.100 -0.177 0.000 1.161 75 Y CB -1.112 37.283 38.460 -0.109 0.000 0.997 75 Y HN -0.072 nan 8.280 nan 0.000 0.522 76 A N -0.824 121.928 122.820 -0.114 0.000 1.940 76 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 76 A C 2.257 179.729 177.584 -0.186 0.000 1.176 76 A CA 2.305 54.245 52.037 -0.163 0.000 0.631 76 A CB -1.309 17.661 19.000 -0.050 0.000 0.814 76 A HN 0.485 nan 8.150 nan 0.000 0.446 77 T N 0.027 114.505 114.554 -0.128 0.000 2.674 77 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 77 T C 2.030 176.621 174.700 -0.181 0.000 1.039 77 T CA 2.272 64.293 62.100 -0.131 0.000 1.150 77 T CB -0.798 68.022 68.868 -0.081 0.000 0.864 77 T HN 0.652 nan 8.240 nan 0.000 0.427 78 V N 0.193 119.974 119.914 -0.220 0.000 2.515 78 V HA -0.071 4.048 4.120 -0.000 0.000 0.250 78 V C 2.384 178.325 176.094 -0.254 0.000 1.058 78 V CA 1.198 63.334 62.300 -0.273 0.000 1.064 78 V CB -1.245 30.242 31.823 -0.560 0.000 0.675 78 V HN 0.313 nan 8.190 nan 0.000 0.461 79 V N 0.767 120.467 119.914 -0.358 0.000 2.323 79 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 79 V C 2.779 178.761 176.094 -0.186 0.000 1.041 79 V CA 2.321 64.446 62.300 -0.292 0.000 1.025 79 V CB -0.753 30.812 31.823 -0.431 0.000 0.656 79 V HN 0.576 nan 8.190 nan 0.000 0.451 80 E N 0.053 120.147 120.200 -0.176 0.000 2.110 80 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 80 E C 2.100 178.636 176.600 -0.108 0.000 0.988 80 E CA 1.151 57.477 56.400 -0.123 0.000 0.804 80 E CB -0.110 29.524 29.700 -0.110 0.000 0.745 80 E HN 0.465 nan 8.360 nan 0.000 0.458 81 K N -0.249 120.079 120.400 -0.120 0.000 2.487 81 K HA -0.020 4.300 4.320 -0.000 0.000 0.192 81 K C 0.714 177.267 176.600 -0.078 0.000 1.027 81 K CA 0.639 56.865 56.287 -0.102 0.000 1.054 81 K CB 0.249 32.675 32.500 -0.123 0.000 0.824 81 K HN 0.221 nan 8.250 nan 0.000 0.510 82 G N 1.046 109.798 108.800 -0.080 0.000 2.160 82 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 82 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 82 G C 0.395 175.276 174.900 -0.031 0.000 1.022 82 G CA 0.312 45.377 45.100 -0.058 0.000 0.741 82 G HN 0.309 nan 8.290 nan 0.000 0.508 83 L N -1.995 119.214 121.223 -0.024 0.000 2.477 83 L HA 0.546 4.886 4.340 -0.000 0.000 0.220 83 L C 0.729 177.684 176.870 0.142 0.000 1.106 83 L CA 0.313 55.176 54.840 0.037 0.000 0.851 83 L CB 0.282 42.349 42.059 0.014 0.000 0.994 83 L HN 0.281 nan 8.230 nan 0.000 0.462 84 F N 0.531 120.420 119.950 -0.101 0.000 2.628 84 F HA 0.497 5.026 4.527 0.003 0.000 0.309 84 F C -2.822 172.936 175.800 -0.071 0.000 1.108 84 F CA -2.080 55.896 58.000 -0.039 0.000 0.971 84 F CB 1.775 40.748 39.000 -0.045 0.000 1.279 84 F HN -0.300 nan 8.300 nan 0.000 0.441 85 P HA 0.484 nan 4.420 nan 0.000 0.294 85 P C -1.228 175.934 177.300 -0.231 0.000 1.294 85 P CA -0.454 62.426 63.100 -0.366 0.000 0.827 85 P CB 1.399 32.893 31.700 -0.342 0.000 0.992 86 A N 2.118 124.911 122.820 -0.045 0.000 2.498 86 A HA 0.236 4.556 4.320 -0.000 0.000 0.239 86 A C 1.529 179.185 177.584 0.120 0.000 1.068 86 A CA 0.669 52.778 52.037 0.119 0.000 0.766 86 A CB -0.487 18.551 19.000 0.064 0.000 1.003 86 A HN 0.689 nan 8.150 nan 0.000 0.497 87 T N -0.585 114.118 114.554 0.249 0.000 3.043 87 T HA 0.342 4.692 4.350 -0.000 0.000 0.263 87 T C 1.440 176.231 174.700 0.152 0.000 1.094 87 T CA 1.161 63.394 62.100 0.222 0.000 1.127 87 T CB -0.243 68.814 68.868 0.315 0.000 0.905 87 T HN 2.460 nan 8.240 nan 0.000 0.490 88 G N 0.938 109.783 108.800 0.074 0.000 2.159 88 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 88 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 88 G C -0.011 174.749 174.900 -0.233 0.000 0.977 88 G CA 0.268 45.326 45.100 -0.070 0.000 0.652 88 G HN 0.737 nan 8.290 nan 0.000 0.531 89 H N -0.750 118.286 119.070 -0.056 0.000 2.710 89 H HA 0.322 4.877 4.556 -0.001 0.000 0.361 89 H C -1.650 173.537 175.328 -0.235 0.000 1.175 89 H CA -1.356 54.586 56.048 -0.176 0.000 1.206 89 H CB 1.851 31.460 29.762 -0.254 0.000 1.750 89 H HN -0.085 nan 8.280 nan 0.000 0.553 90 P HA -0.179 nan 4.420 nan 0.000 0.218 90 P C 1.604 178.752 177.300 -0.254 0.000 1.146 90 P CA 0.796 63.742 63.100 -0.257 0.000 0.813 90 P CB 0.313 31.806 31.700 -0.344 0.000 0.778 91 V N 0.211 119.791 119.914 -0.558 0.000 2.568 91 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 91 V C 1.547 177.641 176.094 -0.000 0.000 1.072 91 V CA 2.141 64.246 62.300 -0.327 0.000 1.084 91 V CB -1.022 30.529 31.823 -0.453 0.000 0.676 91 V HN 0.070 nan 8.190 nan 0.000 0.469 92 D N 0.163 120.624 120.400 0.102 0.000 2.218 92 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 92 D C 1.625 178.085 176.300 0.267 0.000 0.976 92 D CA 1.589 55.762 54.000 0.288 0.000 0.853 92 D CB -0.150 40.828 40.800 0.298 0.000 0.939 92 D HN 0.585 nan 8.370 nan 0.000 0.481 93 D N -0.409 120.093 120.400 0.169 0.000 2.379 93 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 93 D C 2.032 178.440 176.300 0.179 0.000 1.065 93 D CA -0.207 53.898 54.000 0.175 0.000 0.848 93 D CB 0.375 41.259 40.800 0.140 0.000 0.949 93 D HN 0.097 nan 8.370 nan 0.000 0.509 94 L N 1.068 122.394 121.223 0.171 0.000 2.017 94 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 94 L C 2.061 179.036 176.870 0.176 0.000 1.073 94 L CA 1.344 56.293 54.840 0.182 0.000 0.745 94 L CB -0.730 41.455 42.059 0.210 0.000 0.894 94 L HN -0.019 nan 8.230 nan 0.000 0.432 95 L N -0.277 121.046 121.223 0.166 0.000 2.017 95 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 95 L C 2.508 179.518 176.870 0.234 0.000 1.073 95 L CA 2.133 57.089 54.840 0.194 0.000 0.745 95 L CB -1.072 41.092 42.059 0.176 0.000 0.894 95 L HN 0.297 nan 8.230 nan 0.000 0.432 96 A N -1.063 121.887 122.820 0.217 0.000 1.902 96 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 96 A C 2.024 179.746 177.584 0.229 0.000 1.181 96 A CA 1.864 54.029 52.037 0.214 0.000 0.623 96 A CB -0.803 18.309 19.000 0.187 0.000 0.818 96 A HN 0.514 nan 8.150 nan 0.000 0.443 97 D N -0.714 119.825 120.400 0.232 0.000 2.178 97 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 97 D C 1.941 178.438 176.300 0.327 0.000 0.974 97 D CA 1.667 55.836 54.000 0.282 0.000 0.841 97 D CB -0.417 40.517 40.800 0.223 0.000 0.953 97 D HN 0.407 nan 8.370 nan 0.000 0.478 98 T N 0.350 115.066 114.554 0.270 0.000 2.777 98 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 98 T C 1.865 176.754 174.700 0.315 0.000 1.040 98 T CA 1.028 63.303 62.100 0.291 0.000 1.141 98 T CB -0.089 68.951 68.868 0.287 0.000 0.868 98 T HN 0.218 nan 8.240 nan 0.000 0.444 99 Q N 0.867 120.845 119.800 0.298 0.000 2.167 99 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 99 Q C 2.280 178.402 176.000 0.204 0.000 0.970 99 Q CA 1.215 57.175 55.803 0.261 0.000 0.855 99 Q CB -0.039 28.888 28.738 0.314 0.000 0.911 99 Q HN 0.442 nan 8.270 nan 0.000 0.438 100 K N -0.834 119.689 120.400 0.204 0.000 2.025 100 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 100 K C 1.355 177.966 176.600 0.019 0.000 1.049 100 K CA 1.708 58.056 56.287 0.101 0.000 0.933 100 K CB -0.033 32.523 32.500 0.094 0.000 0.714 100 K HN 0.358 nan 8.250 nan 0.000 0.438 101 H N -0.734 118.401 119.070 0.107 0.000 2.525 101 H HA 0.272 4.828 4.556 -0.000 0.000 0.275 101 H C -0.117 175.257 175.328 0.076 0.000 0.984 101 H CA 0.473 56.571 56.048 0.082 0.000 1.264 101 H CB 0.393 30.199 29.762 0.073 0.000 1.432 101 H HN 0.014 nan 8.280 nan 0.000 0.549 102 L N -0.026 121.332 121.223 0.225 0.000 2.350 102 L HA 0.436 4.776 4.340 -0.000 0.000 0.260 102 L C -2.511 174.483 176.870 0.206 0.000 1.015 102 L CA -2.491 52.456 54.840 0.178 0.000 0.821 102 L CB 2.460 44.613 42.059 0.156 0.000 1.370 102 L HN -0.209 nan 8.230 nan 0.000 0.416 103 P HA 0.150 nan 4.420 nan 0.000 0.275 103 P C -0.994 176.442 177.300 0.226 0.000 1.276 103 P CA -0.115 63.079 63.100 0.156 0.000 0.782 103 P CB 0.781 32.548 31.700 0.112 0.000 0.851 104 V N 3.529 123.505 119.914 0.103 0.000 2.370 104 V HA 0.121 4.241 4.120 -0.000 0.000 0.283 104 V C 1.313 177.313 176.094 -0.156 0.000 1.023 104 V CA 0.143 62.413 62.300 -0.049 0.000 0.857 104 V CB 1.336 33.067 31.823 -0.153 0.000 0.985 104 V HN 0.581 nan 8.190 nan 0.000 0.443 105 S N 3.745 119.358 115.700 -0.145 0.000 2.503 105 S HA 0.362 4.832 4.470 -0.000 0.000 0.217 105 S C 0.256 174.690 174.600 -0.277 0.000 0.999 105 S CA 0.015 58.121 58.200 -0.157 0.000 0.914 105 S CB 0.288 63.447 63.200 -0.068 0.000 0.782 105 S HN 0.673 nan 8.310 nan 0.000 0.520 106 M N -0.468 118.904 119.600 -0.380 0.000 2.755 106 M HA 0.510 4.990 4.480 -0.000 0.000 0.276 106 M C -2.140 173.935 176.300 -0.375 0.000 1.129 106 M CA -0.645 54.375 55.300 -0.467 0.000 0.832 106 M CB 1.315 33.547 32.600 -0.613 0.000 1.700 106 M HN 0.137 nan 8.290 nan 0.000 0.518 107 F N 0.830 120.756 119.950 -0.039 0.000 2.712 107 F HA 0.988 5.515 4.527 0.001 0.000 0.367 107 F C 0.011 175.873 175.800 0.104 0.000 1.132 107 F CA -0.635 57.440 58.000 0.124 0.000 1.066 107 F CB 2.225 41.288 39.000 0.105 0.000 1.416 107 F HN 0.655 nan 8.300 nan 0.000 0.515 108 A N 0.907 123.993 122.820 0.444 0.000 2.594 108 A HA 0.706 5.025 4.320 -0.000 0.000 0.296 108 A C -1.471 176.263 177.584 0.250 0.000 1.061 108 A CA -0.623 51.563 52.037 0.248 0.000 0.689 108 A CB 1.149 20.266 19.000 0.195 0.000 1.280 108 A HN 0.716 nan 8.150 nan 0.000 0.406 109 I N -0.770 119.863 120.570 0.104 0.000 2.648 109 I HA 0.907 5.077 4.170 -0.000 0.000 0.304 109 I C -0.861 175.302 176.117 0.076 0.000 1.009 109 I CA -0.543 60.833 61.300 0.127 0.000 1.114 109 I CB 2.131 40.114 38.000 -0.028 0.000 1.293 109 I HN 0.609 nan 8.210 nan 0.000 0.449 110 D N 2.325 122.682 120.400 -0.071 0.000 2.736 110 D HA 0.705 5.345 4.640 -0.000 0.000 0.223 110 D C -1.073 174.813 176.300 -0.690 0.000 1.231 110 D CA -0.156 53.642 54.000 -0.338 0.000 0.818 110 D CB 2.659 43.433 40.800 -0.043 0.000 1.587 110 D HN 1.010 nan 8.370 nan 0.000 0.463 111 G N 1.406 109.438 108.800 -1.280 0.000 2.682 111 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 111 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 111 G C -1.426 173.064 174.900 -0.684 0.000 1.341 111 G CA -0.657 43.888 45.100 -0.926 0.000 0.784 111 G HN 0.413 nan 8.290 nan 0.000 0.497 112 E N -0.511 119.649 120.200 -0.068 0.000 2.212 112 E HA 0.386 4.735 4.350 -0.000 0.000 0.268 112 E C 1.305 178.131 176.600 0.377 0.000 0.902 112 E CA -0.851 55.633 56.400 0.140 0.000 0.779 112 E CB 2.695 32.444 29.700 0.082 0.000 1.172 112 E HN 0.447 nan 8.360 nan 0.000 0.409 113 V N -0.191 119.925 119.914 0.337 0.000 2.594 113 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 113 V C 1.695 177.893 176.094 0.173 0.000 1.069 113 V CA 2.218 64.663 62.300 0.243 0.000 1.082 113 V CB -0.990 30.890 31.823 0.094 0.000 0.680 113 V HN 0.869 nan 8.190 nan 0.000 0.469 114 T N -3.383 111.256 114.554 0.142 0.000 3.022 114 T HA 0.359 4.709 4.350 -0.000 0.000 0.250 114 T C 1.608 176.381 174.700 0.122 0.000 1.060 114 T CA 0.865 63.030 62.100 0.109 0.000 1.013 114 T CB 0.454 69.364 68.868 0.070 0.000 0.982 114 T HN 0.609 nan 8.240 nan 0.000 0.508 115 G N -0.093 108.797 108.800 0.149 0.000 2.944 115 G HA2 0.557 4.517 3.960 -0.000 0.000 0.223 115 G HA3 0.557 4.517 3.960 -0.000 0.000 0.223 115 G C 0.870 175.894 174.900 0.206 0.000 1.071 115 G CA 0.153 45.343 45.100 0.150 0.000 0.806 115 G HN 1.029 nan 8.290 nan 0.000 0.538 116 G N -0.110 108.852 108.800 0.269 0.000 2.660 116 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 116 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 116 G C -0.168 174.931 174.900 0.331 0.000 1.345 116 G CA -0.375 44.939 45.100 0.357 0.000 0.877 116 G HN 0.933 nan 8.290 nan 0.000 0.549 117 F N 1.470 121.563 119.950 0.239 0.000 2.602 117 F HA 0.415 4.941 4.527 -0.002 0.000 0.367 117 F C 1.534 177.322 175.800 -0.020 0.000 1.126 117 F CA 1.551 59.602 58.000 0.085 0.000 1.321 117 F CB 0.737 39.782 39.000 0.074 0.000 1.094 117 F HN 0.849 nan 8.300 nan 0.000 0.594 118 K N 2.580 122.312 120.400 -1.113 0.000 2.612 118 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 118 K C -0.763 175.378 176.600 -0.765 0.000 1.520 118 K CA -0.633 55.193 56.287 -0.769 0.000 1.039 118 K CB -0.002 32.351 32.500 -0.245 0.000 1.286 118 K HN 0.496 nan 8.250 nan 0.000 0.622 119 K N 0.971 120.744 120.400 -1.046 0.000 2.551 119 K HA 0.402 4.722 4.320 -0.000 0.000 0.269 119 K C -1.595 174.826 176.600 -0.299 0.000 0.949 119 K CA -0.348 55.616 56.287 -0.537 0.000 0.849 119 K CB 2.101 34.338 32.500 -0.439 0.000 1.411 119 K HN 0.190 nan 8.250 nan 0.000 0.432 120 T N -1.085 113.398 114.554 -0.118 0.000 2.906 120 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 120 T C -1.234 173.406 174.700 -0.101 0.000 1.075 120 T CA -0.646 61.511 62.100 0.095 0.000 1.005 120 T CB 0.868 69.891 68.868 0.258 0.000 1.136 120 T HN 0.381 nan 8.240 nan 0.000 0.498 121 Y N -0.338 119.989 120.300 0.045 0.000 2.499 121 Y HA 0.720 5.270 4.550 -0.000 0.000 0.347 121 Y C 0.007 175.962 175.900 0.091 0.000 0.987 121 Y CA -1.149 56.918 58.100 -0.055 0.000 1.044 121 Y CB 2.422 40.775 38.460 -0.179 0.000 1.245 121 Y HN 1.120 nan 8.280 nan 0.000 0.461 122 A N 2.957 125.794 122.820 0.029 0.000 2.332 122 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 122 A C -1.685 175.586 177.584 -0.522 0.000 1.153 122 A CA -0.490 51.514 52.037 -0.056 0.000 0.764 122 A CB 0.061 19.009 19.000 -0.086 0.000 1.174 122 A HN 0.513 nan 8.150 nan 0.000 0.467 123 F N 1.170 120.802 119.950 -0.531 0.000 2.397 123 F HA 0.717 5.244 4.527 -0.000 0.000 0.331 123 F C -0.067 175.323 175.800 -0.683 0.000 1.090 123 F CA -0.516 57.154 58.000 -0.550 0.000 1.065 123 F CB 1.212 40.036 39.000 -0.292 0.000 1.184 123 F HN 0.482 nan 8.300 nan 0.000 0.499 124 F N 1.117 121.136 119.950 0.115 0.000 2.556 124 F HA 0.547 5.074 4.527 -0.000 0.000 0.327 124 F C -2.315 173.520 175.800 0.057 0.000 1.059 124 F CA -2.788 55.244 58.000 0.054 0.000 0.953 124 F CB 1.044 40.055 39.000 0.018 0.000 1.227 124 F HN 0.217 nan 8.300 nan 0.000 0.478 125 P HA 0.058 nan 4.420 nan 0.000 0.267 125 P C 0.479 177.857 177.300 0.130 0.000 1.205 125 P CA 0.352 63.528 63.100 0.128 0.000 0.765 125 P CB 0.649 32.405 31.700 0.092 0.000 0.828 126 T N 1.119 115.736 114.554 0.105 0.000 2.803 126 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 126 T C 0.910 175.658 174.700 0.081 0.000 1.052 126 T CA 2.073 64.234 62.100 0.102 0.000 1.136 126 T CB -0.664 68.258 68.868 0.090 0.000 0.864 126 T HN 0.624 nan 8.240 nan 0.000 0.467 127 D N -0.027 120.411 120.400 0.064 0.000 2.339 127 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 127 D C 0.626 176.952 176.300 0.044 0.000 1.050 127 D CA -0.030 53.999 54.000 0.049 0.000 0.856 127 D CB -0.327 40.495 40.800 0.037 0.000 0.922 127 D HN 0.395 nan 8.370 nan 0.000 0.518 128 N N 0.093 118.824 118.700 0.053 0.000 2.673 128 N HA 0.140 4.879 4.740 -0.000 0.000 0.265 128 N C -0.903 174.627 175.510 0.032 0.000 1.709 128 N CA -0.353 52.720 53.050 0.038 0.000 0.792 128 N CB 0.265 38.776 38.487 0.040 0.000 1.286 128 N HN -0.055 nan 8.380 nan 0.000 0.506 129 M N 1.925 121.536 119.600 0.018 0.000 2.274 129 M HA 0.415 4.895 4.480 -0.000 0.000 0.344 129 M C -2.156 174.060 176.300 -0.141 0.000 1.161 129 M CA -1.544 53.735 55.300 -0.034 0.000 1.126 129 M CB 1.126 33.737 32.600 0.019 0.000 1.522 129 M HN 0.176 nan 8.290 nan 0.000 0.461 130 P HA 0.269 nan 4.420 nan 0.000 0.276 130 P C -0.544 176.633 177.300 -0.205 0.000 1.244 130 P CA -0.250 62.661 63.100 -0.315 0.000 0.801 130 P CB 0.919 32.281 31.700 -0.564 0.000 1.006 131 G N -0.077 108.653 108.800 -0.118 0.000 2.613 131 G HA2 0.341 4.301 3.960 -0.000 0.000 0.303 131 G HA3 0.341 4.301 3.960 -0.000 0.000 0.303 131 G C 1.003 175.883 174.900 -0.033 0.000 1.312 131 G CA -0.689 44.387 45.100 -0.040 0.000 1.036 131 G HN 0.235 nan 8.290 nan 0.000 0.513 132 V N 0.822 120.767 119.914 0.052 0.000 2.392 132 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 132 V C 3.215 179.337 176.094 0.047 0.000 1.059 132 V CA 2.559 64.913 62.300 0.089 0.000 1.051 132 V CB -0.952 31.013 31.823 0.237 0.000 0.658 132 V HN 0.807 nan 8.190 nan 0.000 0.455 133 A N 0.153 122.993 122.820 0.034 0.000 1.858 133 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 133 A C 2.143 179.722 177.584 -0.008 0.000 1.190 133 A CA 2.077 54.123 52.037 0.016 0.000 0.617 133 A CB -0.523 18.486 19.000 0.015 0.000 0.827 133 A HN 0.576 nan 8.150 nan 0.000 0.443 134 E N 0.021 120.204 120.200 -0.029 0.000 2.077 134 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 134 E C 1.919 178.481 176.600 -0.064 0.000 0.989 134 E CA 1.247 57.620 56.400 -0.045 0.000 0.800 134 E CB -0.314 29.340 29.700 -0.076 0.000 0.746 134 E HN 0.628 nan 8.360 nan 0.000 0.452 135 L N 0.674 121.847 121.223 -0.084 0.000 2.056 135 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 135 L C 2.416 179.249 176.870 -0.061 0.000 1.078 135 L CA 1.303 56.092 54.840 -0.085 0.000 0.749 135 L CB -0.509 41.487 42.059 -0.105 0.000 0.901 135 L HN 0.206 nan 8.230 nan 0.000 0.433 136 S N -0.132 115.547 115.700 -0.034 0.000 2.507 136 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 136 S C 1.911 176.487 174.600 -0.040 0.000 0.988 136 S CA 0.704 58.888 58.200 -0.028 0.000 0.944 136 S CB -0.229 62.971 63.200 0.001 0.000 0.762 136 S HN 0.340 nan 8.310 nan 0.000 0.526 137 A N 1.214 124.001 122.820 -0.054 0.000 2.072 137 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 137 A C 0.941 178.430 177.584 -0.158 0.000 1.156 137 A CA -0.131 51.867 52.037 -0.065 0.000 0.701 137 A CB -0.505 18.475 19.000 -0.032 0.000 0.816 137 A HN 0.591 nan 8.150 nan 0.000 0.458 138 I N 1.112 121.553 120.570 -0.216 0.000 2.662 138 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 138 I C -1.422 174.603 176.117 -0.154 0.000 1.161 138 I CA -1.208 59.884 61.300 -0.348 0.000 1.415 138 I CB 0.847 38.731 38.000 -0.192 0.000 1.385 138 I HN 0.100 nan 8.210 nan 0.000 0.552 139 P HA -0.223 nan 4.420 nan 0.000 0.218 139 P C 1.191 178.546 177.300 0.092 0.000 1.154 139 P CA 1.452 64.561 63.100 0.014 0.000 0.872 139 P CB 0.109 31.844 31.700 0.058 0.000 0.790 140 S N -3.278 112.498 115.700 0.127 0.000 2.575 140 S HA 0.193 4.662 4.470 -0.000 0.000 0.215 140 S C 0.731 175.564 174.600 0.388 0.000 0.966 140 S CA -0.313 58.039 58.200 0.253 0.000 0.911 140 S CB -0.825 62.507 63.200 0.220 0.000 0.780 140 S HN -0.053 nan 8.310 nan 0.000 0.514 141 M N 2.995 122.696 119.600 0.169 0.000 2.243 141 M HA 0.383 4.863 4.480 -0.000 0.000 0.341 141 M C -2.862 173.346 176.300 -0.153 0.000 1.130 141 M CA -2.043 53.263 55.300 0.010 0.000 1.162 141 M CB 0.072 32.637 32.600 -0.058 0.000 1.497 141 M HN -0.142 nan 8.290 nan 0.000 0.456 142 P HA 0.115 nan 4.420 nan 0.000 0.265 142 P C -2.309 174.787 177.300 -0.341 0.000 1.193 142 P CA -0.757 61.791 63.100 -0.919 0.000 0.765 142 P CB 0.104 31.090 31.700 -1.190 0.000 0.823 143 P HA -0.192 nan 4.420 nan 0.000 0.219 143 P C 1.184 178.424 177.300 -0.100 0.000 1.146 143 P CA 1.470 64.522 63.100 -0.080 0.000 0.808 143 P CB -0.242 31.446 31.700 -0.019 0.000 0.779 144 A N -0.632 122.101 122.820 -0.144 0.000 2.024 144 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 144 A C 2.244 179.769 177.584 -0.099 0.000 1.164 144 A CA 1.687 53.649 52.037 -0.126 0.000 0.643 144 A CB -1.678 17.235 19.000 -0.144 0.000 0.806 144 A HN 0.055 nan 8.150 nan 0.000 0.451 145 V N -0.346 119.519 119.914 -0.083 0.000 2.261 145 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 145 V C 3.054 179.172 176.094 0.040 0.000 1.047 145 V CA 2.044 64.365 62.300 0.036 0.000 1.015 145 V CB -1.250 30.571 31.823 -0.004 0.000 0.642 145 V HN 0.617 nan 8.190 nan 0.000 0.446 146 A N -0.252 122.561 122.820 -0.011 0.000 1.930 146 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 146 A C 2.074 179.632 177.584 -0.045 0.000 1.175 146 A CA 1.685 53.717 52.037 -0.010 0.000 0.627 146 A CB -0.476 18.515 19.000 -0.016 0.000 0.815 146 A HN 0.659 nan 8.150 nan 0.000 0.443 147 E N -0.093 120.064 120.200 -0.072 0.000 2.418 147 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 147 E C 0.530 177.034 176.600 -0.160 0.000 1.026 147 E CA 0.490 56.833 56.400 -0.094 0.000 0.862 147 E CB -0.050 29.602 29.700 -0.081 0.000 0.799 147 E HN 0.522 nan 8.360 nan 0.000 0.518 148 N N -0.172 118.377 118.700 -0.252 0.000 2.204 148 N HA 0.151 4.891 4.740 -0.000 0.000 0.219 148 N C 1.022 176.167 175.510 -0.608 0.000 1.151 148 N CA 0.196 52.940 53.050 -0.510 0.000 0.867 148 N CB 0.881 38.888 38.487 -0.800 0.000 1.043 148 N HN 0.058 nan 8.380 nan 0.000 0.516 149 A N 1.555 124.240 122.820 -0.225 0.000 1.883 149 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 149 A C 2.010 179.578 177.584 -0.027 0.000 1.186 149 A CA 1.326 53.352 52.037 -0.019 0.000 0.624 149 A CB -0.292 18.729 19.000 0.035 0.000 0.822 149 A HN 0.291 nan 8.150 nan 0.000 0.444 150 E N -0.583 119.573 120.200 -0.073 0.000 2.077 150 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 150 E C 2.043 178.612 176.600 -0.050 0.000 0.989 150 E CA 1.176 57.546 56.400 -0.050 0.000 0.800 150 E CB -0.298 29.369 29.700 -0.055 0.000 0.746 150 E HN 0.655 nan 8.360 nan 0.000 0.452 151 L N 0.322 121.479 121.223 -0.110 0.000 2.017 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 151 L C 2.219 179.150 176.870 0.102 0.000 1.073 151 L CA 1.310 56.127 54.840 -0.039 0.000 0.745 151 L CB -0.214 41.748 42.059 -0.161 0.000 0.894 151 L HN 0.110 nan 8.230 nan 0.000 0.432 152 F N -0.146 119.814 119.950 0.017 0.000 2.095 152 F HA -0.302 4.224 4.527 -0.001 0.000 0.298 152 F C 2.659 178.420 175.800 -0.065 0.000 1.104 152 F CA 0.632 58.593 58.000 -0.065 0.000 1.232 152 F CB -0.531 38.424 39.000 -0.075 0.000 0.987 152 F HN 0.253 nan 8.300 nan 0.000 0.475 153 A N 0.386 123.296 122.820 0.150 0.000 1.908 153 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 153 A C 2.107 179.679 177.584 -0.019 0.000 1.181 153 A CA 1.880 53.947 52.037 0.050 0.000 0.627 153 A CB -0.911 18.107 19.000 0.030 0.000 0.818 153 A HN 0.375 nan 8.150 nan 0.000 0.445 154 R N -1.971 118.490 120.500 -0.064 0.000 2.159 154 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 154 R C 0.655 176.695 176.300 -0.432 0.000 1.131 154 R CA 1.659 57.605 56.100 -0.256 0.000 0.982 154 R CB -0.281 29.814 30.300 -0.342 0.000 0.868 154 R HN 0.609 nan 8.270 nan 0.000 0.453 155 Y N -0.939 119.344 120.300 -0.028 0.000 2.607 155 Y HA 0.318 4.869 4.550 0.000 0.000 0.266 155 Y C 1.172 177.030 175.900 -0.070 0.000 1.178 155 Y CA 0.157 58.233 58.100 -0.041 0.000 1.226 155 Y CB 1.196 39.633 38.460 -0.039 0.000 1.144 155 Y HN 0.293 nan 8.280 nan 0.000 0.528 156 G N 0.921 109.725 108.800 0.007 0.000 2.168 156 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 156 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 156 G C -0.061 174.781 174.900 -0.097 0.000 0.997 156 G CA -0.054 45.033 45.100 -0.022 0.000 0.708 156 G HN 0.329 nan 8.290 nan 0.000 0.520 157 L N 0.633 121.718 121.223 -0.229 0.000 2.334 157 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 157 L C 1.082 177.705 176.870 -0.411 0.000 1.108 157 L CA -0.021 54.391 54.840 -0.713 0.000 0.875 157 L CB 0.889 42.103 42.059 -1.408 0.000 1.246 157 L HN 0.304 nan 8.230 nan 0.000 0.439 158 D N 1.611 121.992 120.400 -0.031 0.000 3.206 158 D HA 0.045 4.685 4.640 -0.000 0.000 0.267 158 D C 0.441 176.887 176.300 0.242 0.000 1.506 158 D CA 0.356 54.436 54.000 0.134 0.000 1.173 158 D CB 0.702 41.542 40.800 0.066 0.000 1.141 158 D HN -0.050 nan 8.370 nan 0.000 0.350 159 K N 0.724 121.234 120.400 0.183 0.000 2.298 159 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 159 K C -0.695 175.953 176.600 0.080 0.000 1.032 159 K CA -0.338 56.011 56.287 0.104 0.000 0.958 159 K CB 1.683 34.231 32.500 0.080 0.000 0.978 159 K HN 0.068 nan 8.250 nan 0.000 0.472 160 V N 3.593 123.458 119.914 -0.082 0.000 2.384 160 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 160 V C 1.166 177.285 176.094 0.043 0.000 1.020 160 V CA -0.489 61.700 62.300 -0.185 0.000 0.850 160 V CB 1.442 33.052 31.823 -0.355 0.000 0.987 160 V HN 0.686 nan 8.190 nan 0.000 0.436 161 Q N 4.986 124.838 119.800 0.087 0.000 2.269 161 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 161 Q C 0.353 176.445 176.000 0.153 0.000 0.946 161 Q CA 1.322 57.221 55.803 0.159 0.000 0.877 161 Q CB 0.267 29.060 28.738 0.091 0.000 0.963 161 Q HN 0.828 nan 8.270 nan 0.000 0.472 162 M N -3.021 116.609 119.600 0.050 0.000 2.895 162 M HA 0.510 4.990 4.480 -0.000 0.000 0.271 162 M C -1.279 175.012 176.300 -0.015 0.000 1.174 162 M CA -0.569 54.575 55.300 -0.260 0.000 0.816 162 M CB 1.701 33.788 32.600 -0.856 0.000 1.647 162 M HN -0.110 nan 8.290 nan 0.000 0.506 163 T N -0.944 113.540 114.554 -0.116 0.000 2.901 163 T HA 0.911 5.261 4.350 -0.000 0.000 0.293 163 T C -0.586 174.040 174.700 -0.122 0.000 1.084 163 T CA -0.201 61.908 62.100 0.015 0.000 1.008 163 T CB 1.795 70.680 68.868 0.029 0.000 1.170 163 T HN 1.221 nan 8.240 nan 0.000 0.509 164 S N 0.761 116.367 115.700 -0.157 0.000 2.549 164 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 164 S C -1.035 173.341 174.600 -0.373 0.000 1.109 164 S CA -1.069 56.836 58.200 -0.492 0.000 0.905 164 S CB 1.381 64.054 63.200 -0.878 0.000 1.081 164 S HN 0.780 nan 8.310 nan 0.000 0.477 165 M N 2.623 121.953 119.600 -0.450 0.000 2.197 165 M HA 0.416 4.896 4.480 -0.000 0.000 0.301 165 M C -1.329 174.576 176.300 -0.660 0.000 0.987 165 M CA -0.310 54.700 55.300 -0.483 0.000 0.921 165 M CB 1.972 34.248 32.600 -0.539 0.000 1.569 165 M HN 0.720 nan 8.290 nan 0.000 0.431 166 D N 2.067 122.174 120.400 -0.489 0.000 2.412 166 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 166 D C -0.117 175.954 176.300 -0.381 0.000 1.093 166 D CA -0.105 53.660 54.000 -0.390 0.000 0.850 166 D CB 0.726 41.405 40.800 -0.202 0.000 1.046 166 D HN 0.543 nan 8.370 nan 0.000 0.507 167 Y N 2.576 122.780 120.300 -0.160 0.000 2.373 167 Y HA -0.028 4.521 4.550 -0.001 0.000 0.293 167 Y C 2.270 178.241 175.900 0.118 0.000 1.129 167 Y CA 0.750 58.837 58.100 -0.021 0.000 1.226 167 Y CB 0.202 38.663 38.460 0.002 0.000 1.000 167 Y HN 0.297 nan 8.280 nan 0.000 0.549 168 K N 0.186 120.711 120.400 0.208 0.000 2.098 168 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 168 K C 1.606 178.249 176.600 0.072 0.000 1.051 168 K CA 0.998 57.396 56.287 0.184 0.000 0.957 168 K CB -0.030 32.571 32.500 0.167 0.000 0.738 168 K HN 0.215 nan 8.250 nan 0.000 0.447 169 K N 0.513 120.927 120.400 0.024 0.000 2.379 169 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 169 K C -0.264 176.339 176.600 0.006 0.000 1.031 169 K CA -0.030 56.262 56.287 0.008 0.000 1.037 169 K CB 0.368 32.869 32.500 0.002 0.000 0.824 169 K HN 0.038 nan 8.250 nan 0.000 0.516 170 R N 1.809 122.306 120.500 -0.006 0.000 3.205 170 R HA -0.189 4.151 4.340 -0.000 0.000 0.249 170 R C -0.938 175.518 176.300 0.259 0.000 0.937 170 R CA 0.527 56.652 56.100 0.041 0.000 0.641 170 R CB -1.692 28.549 30.300 -0.100 0.000 1.114 170 R HN 0.371 nan 8.270 nan 0.000 0.451 171 Q N -0.528 119.362 119.800 0.150 0.000 2.456 171 Q HA 0.724 5.064 4.340 -0.000 0.000 0.283 171 Q C -0.893 175.078 176.000 -0.047 0.000 1.084 171 Q CA -1.111 54.725 55.803 0.055 0.000 0.801 171 Q CB 3.280 32.010 28.738 -0.014 0.000 1.434 171 Q HN 0.040 nan 8.270 nan 0.000 0.419 172 V N 1.738 121.556 119.914 -0.160 0.000 2.709 172 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 172 V C -1.007 174.964 176.094 -0.205 0.000 1.062 172 V CA -0.945 61.229 62.300 -0.209 0.000 0.901 172 V CB 2.119 33.765 31.823 -0.296 0.000 1.003 172 V HN 0.671 nan 8.190 nan 0.000 0.425 173 N N 3.568 122.131 118.700 -0.227 0.000 2.362 173 N HA 0.670 5.410 4.740 -0.000 0.000 0.298 173 N C -1.113 174.159 175.510 -0.397 0.000 1.048 173 N CA -0.418 52.437 53.050 -0.325 0.000 0.858 173 N CB 2.179 40.393 38.487 -0.456 0.000 1.218 173 N HN 0.540 nan 8.380 nan 0.000 0.488 174 L N 2.648 123.586 121.223 -0.475 0.000 2.298 174 L HA 0.401 4.740 4.340 -0.000 0.000 0.284 174 L C -0.825 175.620 176.870 -0.708 0.000 1.013 174 L CA -0.819 53.691 54.840 -0.549 0.000 0.824 174 L CB 0.584 42.231 42.059 -0.686 0.000 1.221 174 L HN 0.423 nan 8.230 nan 0.000 0.418 175 Y N 3.031 123.065 120.300 -0.444 0.000 2.595 175 Y HA 0.302 4.852 4.550 -0.001 0.000 0.347 175 Y C 0.114 175.810 175.900 -0.340 0.000 1.025 175 Y CA -0.438 57.462 58.100 -0.332 0.000 1.295 175 Y CB -0.095 38.166 38.460 -0.331 0.000 1.147 175 Y HN 0.325 nan 8.280 nan 0.000 0.515 176 F N 1.265 121.161 119.950 -0.091 0.000 2.471 176 F HA 0.304 4.831 4.527 -0.000 0.000 0.353 176 F C 0.997 176.765 175.800 -0.054 0.000 1.113 176 F CA 0.459 58.399 58.000 -0.101 0.000 1.262 176 F CB 0.905 39.798 39.000 -0.178 0.000 1.146 176 F HN 0.344 nan 8.300 nan 0.000 0.578 177 S N 0.242 116.045 115.700 0.172 0.000 2.811 177 S HA 0.368 4.838 4.470 -0.000 0.000 0.311 177 S C -0.674 174.017 174.600 0.152 0.000 1.152 177 S CA -0.665 57.616 58.200 0.134 0.000 0.864 177 S CB 0.950 64.228 63.200 0.129 0.000 1.226 177 S HN 0.701 nan 8.310 nan 0.000 0.541 178 E N 0.540 120.844 120.200 0.174 0.000 2.269 178 E HA -0.188 4.161 4.350 -0.000 0.000 0.223 178 E C -0.779 175.906 176.600 0.141 0.000 1.244 178 E CA 0.239 56.739 56.400 0.166 0.000 0.713 178 E CB -1.588 28.187 29.700 0.126 0.000 1.178 178 E HN 0.411 nan 8.360 nan 0.000 0.370 179 L N 1.289 122.605 121.223 0.155 0.000 2.462 179 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 179 L C 1.262 178.204 176.870 0.119 0.000 1.166 179 L CA -0.008 54.903 54.840 0.119 0.000 0.880 179 L CB 0.533 42.661 42.059 0.115 0.000 1.142 179 L HN 0.156 nan 8.230 nan 0.000 0.473 180 S N 2.172 117.922 115.700 0.083 0.000 2.585 180 S HA 0.308 4.778 4.470 -0.000 0.000 0.273 180 S C 1.142 175.788 174.600 0.076 0.000 1.339 180 S CA -0.250 57.992 58.200 0.071 0.000 1.028 180 S CB 1.654 64.883 63.200 0.048 0.000 0.906 180 S HN 0.694 nan 8.310 nan 0.000 0.528 181 A N 1.270 124.129 122.820 0.065 0.000 1.933 181 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 181 A C 2.247 179.864 177.584 0.056 0.000 1.175 181 A CA 1.921 53.994 52.037 0.061 0.000 0.628 181 A CB -1.233 17.792 19.000 0.043 0.000 0.814 181 A HN 0.932 nan 8.150 nan 0.000 0.444 182 Q N -0.103 119.725 119.800 0.047 0.000 2.061 182 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 182 Q C 1.941 177.981 176.000 0.066 0.000 0.984 182 Q CA 2.750 58.580 55.803 0.044 0.000 0.846 182 Q CB -1.143 27.613 28.738 0.030 0.000 0.902 182 Q HN 0.534 nan 8.270 nan 0.000 0.421 183 T N 0.701 115.300 114.554 0.076 0.000 2.759 183 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 183 T C 1.349 176.124 174.700 0.126 0.000 1.042 183 T CA 1.500 63.663 62.100 0.104 0.000 1.140 183 T CB -0.159 68.757 68.868 0.080 0.000 0.864 183 T HN 0.281 nan 8.240 nan 0.000 0.455 184 L N 0.262 121.552 121.223 0.112 0.000 2.592 184 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 184 L C 0.939 177.846 176.870 0.062 0.000 1.127 184 L CA -0.003 54.907 54.840 0.115 0.000 0.884 184 L CB -0.110 42.021 42.059 0.120 0.000 1.065 184 L HN 0.106 nan 8.230 nan 0.000 0.457 185 E N 0.485 120.719 120.200 0.057 0.000 2.404 185 E HA 0.052 4.401 4.350 -0.000 0.000 0.261 185 E C 1.024 177.638 176.600 0.023 0.000 1.074 185 E CA 0.489 56.909 56.400 0.033 0.000 0.917 185 E CB 1.292 31.012 29.700 0.033 0.000 0.965 185 E HN 0.115 nan 8.360 nan 0.000 0.433 186 A N 3.132 125.953 122.820 0.002 0.000 1.892 186 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 186 A C 1.984 179.571 177.584 0.005 0.000 1.188 186 A CA 2.222 54.252 52.037 -0.012 0.000 0.631 186 A CB -0.444 18.546 19.000 -0.018 0.000 0.822 186 A HN 0.799 nan 8.150 nan 0.000 0.447 187 E N -0.468 119.743 120.200 0.019 0.000 2.058 187 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 187 E C 2.231 178.873 176.600 0.069 0.000 0.997 187 E CA 1.501 57.920 56.400 0.033 0.000 0.801 187 E CB -0.209 29.508 29.700 0.029 0.000 0.746 187 E HN 0.589 nan 8.360 nan 0.000 0.450 188 S N -0.560 115.196 115.700 0.092 0.000 2.356 188 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 188 S C 2.070 176.759 174.600 0.147 0.000 1.032 188 S CA 1.332 59.639 58.200 0.179 0.000 1.005 188 S CB -0.289 63.017 63.200 0.177 0.000 0.867 188 S HN 0.241 nan 8.310 nan 0.000 0.449 189 V N 2.276 122.237 119.914 0.078 0.000 2.332 189 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 189 V C 2.474 178.565 176.094 -0.006 0.000 1.055 189 V CA 1.974 64.298 62.300 0.040 0.000 1.038 189 V CB -0.767 31.031 31.823 -0.042 0.000 0.651 189 V HN 0.477 nan 8.190 nan 0.000 0.450 190 L N -0.070 121.150 121.223 -0.006 0.000 2.046 190 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 190 L C 2.735 179.602 176.870 -0.004 0.000 1.077 190 L CA 1.584 56.414 54.840 -0.017 0.000 0.747 190 L CB -0.786 41.265 42.059 -0.014 0.000 0.896 190 L HN 0.368 nan 8.230 nan 0.000 0.432 191 A N -0.092 122.759 122.820 0.051 0.000 1.902 191 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 191 A C 2.189 179.773 177.584 0.000 0.000 1.181 191 A CA 1.644 53.746 52.037 0.107 0.000 0.623 191 A CB -0.656 18.504 19.000 0.266 0.000 0.818 191 A HN 0.322 nan 8.150 nan 0.000 0.443 192 L N 0.722 121.789 121.223 -0.260 0.000 1.994 192 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 192 L C 2.576 179.275 176.870 -0.285 0.000 1.071 192 L CA 2.635 57.059 54.840 -0.693 0.000 0.745 192 L CB -0.744 40.827 42.059 -0.814 0.000 0.892 192 L HN 0.401 nan 8.230 nan 0.000 0.431 193 V N -1.623 118.206 119.914 -0.140 0.000 2.490 193 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 193 V C 2.692 178.748 176.094 -0.062 0.000 1.061 193 V CA 1.876 64.134 62.300 -0.070 0.000 1.064 193 V CB -1.188 30.617 31.823 -0.029 0.000 0.670 193 V HN 0.584 nan 8.190 nan 0.000 0.461 194 R N 1.342 121.809 120.500 -0.056 0.000 2.066 194 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 194 R C 2.341 178.624 176.300 -0.028 0.000 1.131 194 R CA 2.262 58.342 56.100 -0.033 0.000 0.955 194 R CB -0.913 29.380 30.300 -0.011 0.000 0.851 194 R HN 0.690 nan 8.270 nan 0.000 0.432 195 E N -0.282 119.900 120.200 -0.030 0.000 2.204 195 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 195 E C 1.418 177.992 176.600 -0.043 0.000 0.989 195 E CA 1.037 57.427 56.400 -0.017 0.000 0.824 195 E CB 0.032 29.747 29.700 0.024 0.000 0.756 195 E HN 0.410 nan 8.360 nan 0.000 0.477 196 L N -0.695 120.487 121.223 -0.067 0.000 2.592 196 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 196 L C 1.149 177.995 176.870 -0.040 0.000 1.127 196 L CA 0.278 55.081 54.840 -0.062 0.000 0.884 196 L CB 0.176 42.190 42.059 -0.076 0.000 1.065 196 L HN 0.266 nan 8.230 nan 0.000 0.457 197 G N 1.452 110.233 108.800 -0.033 0.000 2.295 197 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 197 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 197 G C -0.081 174.813 174.900 -0.010 0.000 1.055 197 G CA 0.160 45.248 45.100 -0.020 0.000 0.922 197 G HN 0.257 nan 8.290 nan 0.000 0.503 198 L N -1.503 119.714 121.223 -0.009 0.000 2.331 198 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 198 L C 1.016 177.907 176.870 0.035 0.000 1.015 198 L CA -1.673 53.179 54.840 0.019 0.000 0.807 198 L CB 1.004 43.071 42.059 0.014 0.000 1.293 198 L HN 0.303 nan 8.230 nan 0.000 0.451 199 H N 0.203 119.259 119.070 -0.023 0.000 3.125 199 H HA 0.069 4.625 4.556 0.000 0.000 0.310 199 H C -0.789 174.522 175.328 -0.028 0.000 0.980 199 H CA -0.017 56.017 56.048 -0.024 0.000 1.422 199 H CB 0.544 30.290 29.762 -0.028 0.000 1.432 199 H HN 0.203 nan 8.280 nan 0.000 0.577 200 V N 9.435 129.057 119.914 -0.487 0.000 2.439 200 V HA 0.153 4.273 4.120 -0.000 0.000 0.271 200 V C -1.616 174.289 176.094 -0.315 0.000 1.040 200 V CA -1.253 60.858 62.300 -0.315 0.000 1.002 200 V CB 0.578 32.254 31.823 -0.244 0.000 1.000 200 V HN 0.845 nan 8.190 nan 0.000 0.477 201 P HA 0.203 nan 4.420 nan 0.000 0.277 201 P C -0.461 176.807 177.300 -0.053 0.000 1.240 201 P CA -0.433 62.647 63.100 -0.032 0.000 0.798 201 P CB 1.021 32.685 31.700 -0.060 0.000 0.979 202 N N 0.401 119.092 118.700 -0.016 0.000 2.514 202 N HA 0.069 4.809 4.740 -0.000 0.000 0.299 202 N C 0.932 176.425 175.510 -0.028 0.000 1.292 202 N CA -0.725 52.311 53.050 -0.023 0.000 0.963 202 N CB 0.609 39.094 38.487 -0.003 0.000 1.124 202 N HN 0.404 nan 8.380 nan 0.000 0.580 203 E N -0.597 119.589 120.200 -0.024 0.000 2.058 203 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 203 E C 1.932 178.519 176.600 -0.021 0.000 0.997 203 E CA 1.067 57.453 56.400 -0.024 0.000 0.801 203 E CB -0.104 29.584 29.700 -0.019 0.000 0.746 203 E HN 0.549 nan 8.360 nan 0.000 0.450 204 L N 0.338 121.547 121.223 -0.023 0.000 2.046 204 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 204 L C 2.189 179.051 176.870 -0.013 0.000 1.077 204 L CA 2.408 57.233 54.840 -0.025 0.000 0.747 204 L CB -0.926 41.102 42.059 -0.051 0.000 0.896 204 L HN 0.188 nan 8.230 nan 0.000 0.432 205 G N -0.476 108.308 108.800 -0.026 0.000 2.418 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 205 G C 1.609 176.488 174.900 -0.036 0.000 1.158 205 G CA 1.071 46.151 45.100 -0.034 0.000 0.771 205 G HN 0.436 nan 8.290 nan 0.000 0.545 206 L N 0.121 121.308 121.223 -0.061 0.000 2.093 206 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 206 L C 2.781 179.622 176.870 -0.049 0.000 1.085 206 L CA 1.408 56.193 54.840 -0.092 0.000 0.755 206 L CB -0.263 41.752 42.059 -0.074 0.000 0.904 206 L HN 0.235 nan 8.230 nan 0.000 0.435 207 K N 0.070 120.465 120.400 -0.008 0.000 2.097 207 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 207 K C 2.171 178.788 176.600 0.028 0.000 1.049 207 K CA 1.472 57.762 56.287 0.005 0.000 0.933 207 K CB -0.156 32.349 32.500 0.009 0.000 0.717 207 K HN 0.129 nan 8.250 nan 0.000 0.442 208 F N 1.062 120.954 119.950 -0.097 0.000 2.146 208 F HA -0.209 4.318 4.527 0.000 0.000 0.298 208 F C 2.052 177.804 175.800 -0.079 0.000 1.096 208 F CA 1.300 59.250 58.000 -0.083 0.000 1.275 208 F CB -0.396 38.548 39.000 -0.093 0.000 1.008 208 F HN 0.079 nan 8.300 nan 0.000 0.480 209 C N 0.805 120.115 119.300 0.017 0.000 2.413 209 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 209 C C 2.734 177.680 174.990 -0.074 0.000 1.265 209 C CA 1.433 60.333 59.018 -0.197 0.000 1.752 209 C CB -1.231 26.115 27.740 -0.657 0.000 1.998 209 C HN 0.503 nan 8.230 nan 0.000 0.489 210 K N 0.712 121.075 120.400 -0.061 0.000 2.209 210 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 210 K C 2.214 178.819 176.600 0.008 0.000 1.048 210 K CA 1.128 57.410 56.287 -0.009 0.000 0.940 210 K CB -0.191 32.303 32.500 -0.010 0.000 0.729 210 K HN 0.452 nan 8.250 nan 0.000 0.451 211 R N 0.418 120.883 120.500 -0.058 0.000 2.297 211 R HA 0.088 4.428 4.340 -0.000 0.000 0.197 211 R C -0.338 175.950 176.300 -0.020 0.000 0.943 211 R CA 0.009 56.080 56.100 -0.048 0.000 1.038 211 R CB 0.280 30.491 30.300 -0.149 0.000 0.957 211 R HN -0.007 nan 8.270 nan 0.000 0.484 212 S N 0.596 116.268 115.700 -0.047 0.000 2.563 212 S HA -0.029 4.440 4.470 -0.000 0.000 0.284 212 S C 0.424 175.036 174.600 0.020 0.000 1.331 212 S CA -0.232 57.962 58.200 -0.010 0.000 1.047 212 S CB 0.494 63.751 63.200 0.095 0.000 0.859 212 S HN 0.449 nan 8.310 nan 0.000 0.514 213 F N -0.205 119.574 119.950 -0.284 0.000 2.724 213 F HA 0.565 5.092 4.527 -0.000 0.000 0.306 213 F C 0.555 176.172 175.800 -0.305 0.000 1.100 213 F CA -0.418 57.158 58.000 -0.707 0.000 1.255 213 F CB 0.227 38.350 39.000 -1.463 0.000 1.072 213 F HN 0.457 nan 8.300 nan 0.000 0.589 214 S N 0.418 115.591 115.700 -0.877 0.000 2.541 214 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 214 S C -1.633 172.813 174.600 -0.258 0.000 1.133 214 S CA -0.503 57.349 58.200 -0.581 0.000 0.876 214 S CB 1.832 64.500 63.200 -0.887 0.000 1.105 214 S HN 0.041 nan 8.310 nan 0.000 0.470 215 V N 4.770 124.615 119.914 -0.116 0.000 2.686 215 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 215 V C -1.676 174.385 176.094 -0.055 0.000 1.065 215 V CA -0.662 61.490 62.300 -0.246 0.000 0.894 215 V CB 1.460 33.056 31.823 -0.379 0.000 1.004 215 V HN 0.875 nan 8.190 nan 0.000 0.424 216 Y N 4.481 124.554 120.300 -0.378 0.000 2.361 216 Y HA 0.839 5.389 4.550 -0.001 0.000 0.328 216 Y C -3.070 172.617 175.900 -0.354 0.000 1.044 216 Y CA -2.631 55.212 58.100 -0.430 0.000 1.085 216 Y CB 2.239 40.180 38.460 -0.865 0.000 1.194 216 Y HN 0.425 nan 8.280 nan 0.000 0.438 217 P HA 0.336 nan 4.420 nan 0.000 0.282 217 P C -0.800 176.451 177.300 -0.082 0.000 1.259 217 P CA -0.337 62.715 63.100 -0.081 0.000 0.826 217 P CB 2.204 33.955 31.700 0.085 0.000 1.064 218 T N 2.035 116.548 114.554 -0.069 0.000 2.797 218 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 218 T C -0.055 174.607 174.700 -0.063 0.000 0.991 218 T CA -0.154 61.902 62.100 -0.073 0.000 0.979 218 T CB 0.413 69.249 68.868 -0.054 0.000 0.943 218 T HN 0.175 nan 8.240 nan 0.000 0.444 219 L N 3.309 124.471 121.223 -0.102 0.000 2.283 219 L HA 0.717 5.057 4.340 -0.000 0.000 0.259 219 L C 0.003 176.768 176.870 -0.174 0.000 1.027 219 L CA -0.939 53.826 54.840 -0.125 0.000 0.828 219 L CB 1.839 43.811 42.059 -0.145 0.000 1.380 219 L HN 0.791 nan 8.230 nan 0.000 0.425 220 N N -2.680 115.920 118.700 -0.166 0.000 2.697 220 N HA 0.345 5.085 4.740 -0.000 0.000 0.272 220 N C -0.540 174.901 175.510 -0.115 0.000 1.381 220 N CA -0.929 52.069 53.050 -0.086 0.000 0.797 220 N CB 0.792 39.300 38.487 0.036 0.000 1.523 220 N HN 0.529 nan 8.380 nan 0.000 0.518 221 W N -0.426 120.854 121.300 -0.033 0.000 3.003 221 W HA 0.138 4.798 4.660 0.001 0.000 0.257 221 W C 0.625 177.142 176.519 -0.004 0.000 1.308 221 W CA 0.175 57.512 57.345 -0.013 0.000 1.529 221 W CB 0.181 29.640 29.460 -0.002 0.000 1.115 221 W HN 0.629 nan 8.180 nan 0.000 0.659 222 E N -0.112 120.202 120.200 0.189 0.000 2.122 222 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 222 E C 1.311 177.950 176.600 0.064 0.000 0.977 222 E CA 1.168 57.636 56.400 0.114 0.000 0.820 222 E CB -0.107 29.642 29.700 0.081 0.000 0.770 222 E HN 0.116 nan 8.360 nan 0.000 0.462 223 T N -4.023 110.552 114.554 0.034 0.000 2.865 223 T HA 0.579 4.928 4.350 -0.000 0.000 0.294 223 T C 0.852 175.538 174.700 -0.024 0.000 1.119 223 T CA -0.398 61.706 62.100 0.006 0.000 1.007 223 T CB 1.751 70.620 68.868 0.001 0.000 1.225 223 T HN -0.061 nan 8.240 nan 0.000 0.515 224 G N -0.371 108.409 108.800 -0.035 0.000 3.141 224 G HA2 0.185 4.145 3.960 -0.000 0.000 0.218 224 G HA3 0.185 4.145 3.960 -0.000 0.000 0.218 224 G C 0.265 175.123 174.900 -0.070 0.000 1.170 224 G CA -0.311 44.752 45.100 -0.061 0.000 0.769 224 G HN 0.781 nan 8.290 nan 0.000 0.546 225 K N 1.070 121.439 120.400 -0.052 0.000 2.234 225 K HA 0.383 4.703 4.320 -0.000 0.000 0.282 225 K C -0.060 176.511 176.600 -0.049 0.000 1.039 225 K CA -0.696 55.561 56.287 -0.051 0.000 0.928 225 K CB 0.679 33.158 32.500 -0.033 0.000 1.039 225 K HN -0.029 nan 8.250 nan 0.000 0.470 226 I N 4.738 125.277 120.570 -0.052 0.000 2.598 226 I HA -0.125 4.045 4.170 -0.000 0.000 0.284 226 I C 1.162 177.261 176.117 -0.030 0.000 1.140 226 I CA 0.075 61.354 61.300 -0.035 0.000 1.420 226 I CB 0.748 38.736 38.000 -0.020 0.000 1.387 226 I HN 0.771 nan 8.210 nan 0.000 0.553 227 D N 6.388 126.771 120.400 -0.028 0.000 2.123 227 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 227 D C 0.647 176.936 176.300 -0.018 0.000 0.976 227 D CA 1.209 55.198 54.000 -0.017 0.000 0.831 227 D CB 0.339 41.132 40.800 -0.013 0.000 0.974 227 D HN 0.619 nan 8.370 nan 0.000 0.469 228 R N -1.110 119.366 120.500 -0.039 0.000 2.741 228 R HA 0.567 4.907 4.340 -0.000 0.000 0.276 228 R C -2.050 174.179 176.300 -0.118 0.000 1.028 228 R CA -0.857 55.206 56.100 -0.062 0.000 0.865 228 R CB 1.128 31.397 30.300 -0.051 0.000 1.268 228 R HN -0.045 nan 8.270 nan 0.000 0.475 229 L N 0.561 121.684 121.223 -0.166 0.000 2.436 229 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 229 L C -1.588 175.053 176.870 -0.381 0.000 0.974 229 L CA -0.534 54.145 54.840 -0.268 0.000 0.826 229 L CB 2.149 44.092 42.059 -0.192 0.000 1.291 229 L HN 0.884 nan 8.230 nan 0.000 0.406 230 C N 4.688 123.577 119.300 -0.686 0.000 2.455 230 C HA 0.731 5.191 4.460 -0.000 0.000 0.320 230 C C -0.944 173.613 174.990 -0.722 0.000 1.226 230 C CA -0.672 57.894 59.018 -0.753 0.000 1.569 230 C CB 0.407 27.373 27.740 -1.291 0.000 2.200 230 C HN 0.666 nan 8.230 nan 0.000 0.491 231 F N 4.083 123.902 119.950 -0.217 0.000 2.436 231 F HA 0.660 5.187 4.527 -0.000 0.000 0.340 231 F C 0.646 176.534 175.800 0.146 0.000 1.113 231 F CA -0.224 57.763 58.000 -0.021 0.000 1.022 231 F CB 1.527 40.593 39.000 0.109 0.000 1.128 231 F HN 0.803 nan 8.300 nan 0.000 0.466 232 A N 2.951 125.878 122.820 0.179 0.000 2.342 232 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 232 A C -1.354 176.327 177.584 0.160 0.000 1.125 232 A CA -0.703 51.469 52.037 0.225 0.000 0.785 232 A CB 1.294 20.370 19.000 0.127 0.000 1.221 232 A HN 0.539 nan 8.150 nan 0.000 0.463 233 V N 3.506 123.622 119.914 0.337 0.000 2.487 233 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 233 V C -0.410 175.931 176.094 0.412 0.000 1.028 233 V CA -0.361 62.079 62.300 0.234 0.000 0.860 233 V CB 1.592 33.220 31.823 -0.324 0.000 0.991 233 V HN 0.843 nan 8.190 nan 0.000 0.427 234 I N 4.071 124.763 120.570 0.204 0.000 2.392 234 I HA 0.771 4.941 4.170 -0.000 0.000 0.295 234 I C -0.018 176.120 176.117 0.035 0.000 0.985 234 I CA 0.581 61.868 61.300 -0.022 0.000 1.221 234 I CB 1.573 39.219 38.000 -0.590 0.000 1.366 234 I HN 0.771 nan 8.210 nan 0.000 0.467 235 S N 4.805 120.563 115.700 0.098 0.000 2.615 235 S HA 0.378 4.848 4.470 -0.000 0.000 0.268 235 S C -0.454 174.211 174.600 0.107 0.000 1.146 235 S CA -0.720 57.546 58.200 0.110 0.000 0.818 235 S CB 1.436 64.739 63.200 0.172 0.000 1.111 235 S HN 0.733 nan 8.310 nan 0.000 0.465 236 N N 1.174 119.923 118.700 0.082 0.000 2.220 236 N HA 0.136 4.876 4.740 -0.000 0.000 0.195 236 N C -0.761 174.807 175.510 0.097 0.000 1.123 236 N CA 0.026 53.115 53.050 0.065 0.000 0.874 236 N CB 0.147 38.653 38.487 0.032 0.000 0.995 236 N HN 0.610 nan 8.380 nan 0.000 0.498 237 D N 2.264 122.746 120.400 0.138 0.000 2.339 237 D HA 0.075 4.715 4.640 -0.000 0.000 0.256 237 D C -1.649 174.806 176.300 0.258 0.000 1.214 237 D CA -1.614 52.475 54.000 0.149 0.000 0.877 237 D CB 1.604 42.466 40.800 0.104 0.000 1.111 237 D HN 0.107 nan 8.370 nan 0.000 0.478 238 P HA 0.013 nan 4.420 nan 0.000 0.253 238 P C 0.545 178.094 177.300 0.414 0.000 1.260 238 P CA 0.357 63.629 63.100 0.288 0.000 0.800 238 P CB 0.030 31.771 31.700 0.068 0.000 1.162 239 T N -4.069 110.676 114.554 0.318 0.000 3.174 239 T HA 0.253 4.603 4.350 -0.000 0.000 0.269 239 T C 1.240 175.980 174.700 0.066 0.000 1.017 239 T CA -0.159 62.081 62.100 0.233 0.000 0.899 239 T CB -0.777 68.180 68.868 0.148 0.000 1.077 239 T HN -0.031 nan 8.240 nan 0.000 0.552 240 L N 1.005 122.173 121.223 -0.093 0.000 2.599 240 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 240 L C 1.237 177.848 176.870 -0.431 0.000 1.141 240 L CA -0.308 54.284 54.840 -0.413 0.000 0.877 240 L CB -0.211 41.377 42.059 -0.784 0.000 1.009 240 L HN 0.240 nan 8.230 nan 0.000 0.447 241 V N 4.239 124.030 119.914 -0.204 0.000 2.539 241 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 241 V C -1.323 174.491 176.094 -0.467 0.000 1.019 241 V CA -0.818 61.295 62.300 -0.310 0.000 1.160 241 V CB 0.667 32.181 31.823 -0.515 0.000 0.901 241 V HN 0.098 nan 8.190 nan 0.000 0.481 242 P HA 0.131 nan 4.420 nan 0.000 0.228 242 P C -0.337 176.526 177.300 -0.728 0.000 1.748 242 P CA 0.253 63.023 63.100 -0.549 0.000 0.909 242 P CB 0.233 31.551 31.700 -0.636 0.000 1.882 243 S N 0.202 115.449 115.700 -0.754 0.000 2.542 243 S HA 0.432 4.902 4.470 -0.000 0.000 0.293 243 S C 1.069 175.480 174.600 -0.315 0.000 1.089 243 S CA -0.408 57.366 58.200 -0.710 0.000 0.961 243 S CB 1.314 63.914 63.200 -1.000 0.000 1.062 243 S HN 0.144 nan 8.310 nan 0.000 0.483 244 S N 1.813 117.408 115.700 -0.175 0.000 2.556 244 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 244 S C 0.112 174.679 174.600 -0.055 0.000 0.970 244 S CA -0.185 57.961 58.200 -0.091 0.000 0.912 244 S CB -0.361 62.811 63.200 -0.047 0.000 0.790 244 S HN 0.753 nan 8.310 nan 0.000 0.504 245 D N 2.295 122.662 120.400 -0.054 0.000 2.371 245 D HA 0.129 4.769 4.640 -0.000 0.000 0.256 245 D C 1.041 177.342 176.300 0.001 0.000 1.193 245 D CA -0.055 53.944 54.000 -0.002 0.000 0.881 245 D CB 0.755 41.579 40.800 0.040 0.000 1.143 245 D HN 0.287 nan 8.370 nan 0.000 0.473 246 E N 2.565 122.773 120.200 0.014 0.000 2.130 246 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 246 E C 1.806 178.437 176.600 0.052 0.000 0.998 246 E CA 1.280 57.694 56.400 0.023 0.000 0.806 246 E CB -0.068 29.645 29.700 0.021 0.000 0.738 246 E HN 0.748 nan 8.360 nan 0.000 0.459 247 G N 0.902 109.742 108.800 0.066 0.000 2.421 247 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.216 247 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.216 247 G C 1.231 176.222 174.900 0.152 0.000 1.171 247 G CA 1.030 46.189 45.100 0.098 0.000 0.775 247 G HN 0.242 nan 8.290 nan 0.000 0.543 248 D N 0.714 121.209 120.400 0.157 0.000 2.097 248 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 248 D C 2.578 179.025 176.300 0.246 0.000 0.989 248 D CA 0.564 54.714 54.000 0.250 0.000 0.827 248 D CB -0.260 40.559 40.800 0.032 0.000 0.966 248 D HN 0.356 nan 8.370 nan 0.000 0.456 249 I N 1.042 121.666 120.570 0.089 0.000 2.151 249 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 249 I C 2.534 178.762 176.117 0.185 0.000 1.080 249 I CA 1.341 62.695 61.300 0.090 0.000 1.339 249 I CB -0.208 37.801 38.000 0.016 0.000 1.039 249 I HN 0.055 nan 8.210 nan 0.000 0.409 250 E N 1.258 121.555 120.200 0.162 0.000 2.046 250 E HA -0.269 4.081 4.350 -0.000 0.000 0.190 250 E C 2.256 178.999 176.600 0.239 0.000 0.982 250 E CA 1.180 57.684 56.400 0.172 0.000 0.800 250 E CB 0.030 29.799 29.700 0.115 0.000 0.756 250 E HN 0.302 nan 8.360 nan 0.000 0.449 251 K N -0.489 120.055 120.400 0.240 0.000 2.057 251 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 251 K C 1.916 178.648 176.600 0.220 0.000 1.049 251 K CA 1.436 57.844 56.287 0.201 0.000 0.931 251 K CB -0.174 32.421 32.500 0.159 0.000 0.714 251 K HN 0.088 nan 8.250 nan 0.000 0.440 252 F N 0.299 120.356 119.950 0.178 0.000 2.186 252 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 252 F C 2.566 178.518 175.800 0.254 0.000 1.090 252 F CA 1.475 59.607 58.000 0.220 0.000 1.307 252 F CB -0.547 38.593 39.000 0.234 0.000 1.019 252 F HN 0.289 nan 8.300 nan 0.000 0.489 253 H N -0.033 119.239 119.070 0.337 0.000 2.389 253 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 253 H C 2.003 177.432 175.328 0.168 0.000 1.081 253 H CA 1.734 57.922 56.048 0.233 0.000 1.345 253 H CB -0.320 29.545 29.762 0.171 0.000 1.393 253 H HN 0.257 nan 8.280 nan 0.000 0.520 254 N N -0.166 118.652 118.700 0.198 0.000 2.084 254 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 254 N C 1.983 177.525 175.510 0.054 0.000 1.030 254 N CA 1.522 54.638 53.050 0.111 0.000 0.849 254 N CB -0.555 38.022 38.487 0.149 0.000 1.012 254 N HN 0.289 nan 8.380 nan 0.000 0.423 255 Y N 0.687 120.971 120.300 -0.027 0.000 2.181 255 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 255 Y C 2.224 178.092 175.900 -0.054 0.000 1.146 255 Y CA 1.660 59.728 58.100 -0.053 0.000 1.164 255 Y CB -0.771 37.624 38.460 -0.109 0.000 0.982 255 Y HN 0.180 nan 8.280 nan 0.000 0.515 256 A N -0.990 121.831 122.820 0.002 0.000 2.019 256 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 256 A C 2.062 179.526 177.584 -0.200 0.000 1.164 256 A CA 2.225 54.211 52.037 -0.086 0.000 0.644 256 A CB -1.215 17.812 19.000 0.044 0.000 0.805 256 A HN 0.578 nan 8.150 nan 0.000 0.449 257 T N -4.744 109.663 114.554 -0.245 0.000 3.054 257 T HA 0.317 4.667 4.350 -0.000 0.000 0.255 257 T C 1.095 175.697 174.700 -0.163 0.000 1.035 257 T CA 0.485 62.445 62.100 -0.233 0.000 0.941 257 T CB 0.177 68.871 68.868 -0.291 0.000 1.026 257 T HN 0.459 nan 8.240 nan 0.000 0.533 258 K N 0.491 120.789 120.400 -0.169 0.000 2.481 258 K HA 0.535 4.855 4.320 -0.000 0.000 0.210 258 K C 0.750 177.266 176.600 -0.141 0.000 1.161 258 K CA -0.140 56.082 56.287 -0.108 0.000 1.023 258 K CB 1.047 33.513 32.500 -0.056 0.000 0.971 258 K HN 0.334 nan 8.250 nan 0.000 0.577 259 A N 3.906 126.539 122.820 -0.312 0.000 2.520 259 A HA 0.154 4.473 4.320 -0.000 0.000 0.235 259 A C -2.205 175.372 177.584 -0.013 0.000 1.065 259 A CA -0.744 51.089 52.037 -0.339 0.000 0.764 259 A CB -0.393 18.200 19.000 -0.678 0.000 1.002 259 A HN -0.022 nan 8.150 nan 0.000 0.502 260 P HA 0.305 nan 4.420 nan 0.000 0.272 260 P C -1.180 176.447 177.300 0.545 0.000 1.223 260 P CA 0.591 63.878 63.100 0.312 0.000 0.784 260 P CB 0.258 32.102 31.700 0.240 0.000 0.923 261 Y N -2.129 118.268 120.300 0.161 0.000 2.480 261 Y HA 0.639 5.189 4.550 -0.000 0.000 0.329 261 Y C 0.040 175.747 175.900 -0.322 0.000 1.127 261 Y CA -1.170 56.832 58.100 -0.164 0.000 1.037 261 Y CB 0.475 38.614 38.460 -0.534 0.000 1.320 261 Y HN 0.318 nan 8.280 nan 0.000 0.446 262 A N 2.660 125.151 122.820 -0.548 0.000 2.132 262 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 262 A C 0.384 177.805 177.584 -0.272 0.000 1.154 262 A CA 0.482 52.279 52.037 -0.400 0.000 0.753 262 A CB -0.689 18.104 19.000 -0.346 0.000 0.826 262 A HN 0.810 nan 8.150 nan 0.000 0.469 263 Y N -0.322 119.867 120.300 -0.186 0.000 2.960 263 Y HA 0.563 5.113 4.550 -0.000 0.000 0.393 263 Y C -0.106 175.767 175.900 -0.046 0.000 1.118 263 Y CA -1.762 56.288 58.100 -0.083 0.000 1.850 263 Y CB -1.747 36.714 38.460 0.001 0.000 1.827 263 Y HN -0.138 nan 8.280 nan 0.000 0.463 264 V N 2.077 121.794 119.914 -0.327 0.000 2.694 264 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 264 V C 1.224 177.313 176.094 -0.007 0.000 1.054 264 V CA 1.485 63.643 62.300 -0.237 0.000 1.161 264 V CB 0.391 32.030 31.823 -0.308 0.000 0.916 264 V HN 0.993 nan 8.190 nan 0.000 0.490 265 G N 3.716 112.562 108.800 0.077 0.000 2.260 265 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.179 265 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.179 265 G C -0.114 174.852 174.900 0.110 0.000 1.002 265 G CA 0.011 45.155 45.100 0.073 0.000 0.677 265 G HN 0.642 nan 8.290 nan 0.000 0.486 266 E N -0.025 120.286 120.200 0.185 0.000 2.393 266 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 266 E C -0.581 176.135 176.600 0.194 0.000 0.918 266 E CA -1.010 55.505 56.400 0.192 0.000 0.773 266 E CB 1.797 31.652 29.700 0.259 0.000 1.275 266 E HN 0.170 nan 8.360 nan 0.000 0.451 267 K N 1.258 121.725 120.400 0.112 0.000 2.202 267 K HA 0.270 4.590 4.320 -0.000 0.000 0.264 267 K C -0.084 176.532 176.600 0.027 0.000 1.010 267 K CA -0.322 55.975 56.287 0.015 0.000 0.940 267 K CB 0.608 33.114 32.500 0.009 0.000 0.983 267 K HN 0.218 nan 8.250 nan 0.000 0.475 268 R N 0.925 121.301 120.500 -0.207 0.000 2.570 268 R HA 0.020 4.360 4.340 -0.000 0.000 0.277 268 R C -0.116 176.217 176.300 0.054 0.000 1.039 268 R CA 0.305 56.309 56.100 -0.159 0.000 1.065 268 R CB 0.269 30.341 30.300 -0.380 0.000 0.964 268 R HN 0.475 nan 8.270 nan 0.000 0.428 269 T N 4.629 119.287 114.554 0.173 0.000 2.817 269 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 269 T C -0.047 174.664 174.700 0.018 0.000 0.964 269 T CA -0.362 61.716 62.100 -0.037 0.000 1.085 269 T CB 0.423 69.100 68.868 -0.318 0.000 0.921 269 T HN 0.253 nan 8.240 nan 0.000 0.502 270 L N 3.048 124.273 121.223 0.003 0.000 2.381 270 L HA 0.745 5.085 4.340 -0.000 0.000 0.268 270 L C -0.784 176.157 176.870 0.118 0.000 0.997 270 L CA -1.205 53.678 54.840 0.073 0.000 0.818 270 L CB 2.152 44.215 42.059 0.006 0.000 1.310 270 L HN 0.287 nan 8.230 nan 0.000 0.416 271 V N 2.348 122.391 119.914 0.215 0.000 2.409 271 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 271 V C -0.898 175.405 176.094 0.348 0.000 1.017 271 V CA -0.535 61.978 62.300 0.356 0.000 0.841 271 V CB 1.273 33.391 31.823 0.492 0.000 1.003 271 V HN 0.416 nan 8.190 nan 0.000 0.426 272 Y N 2.244 122.804 120.300 0.433 0.000 2.335 272 Y HA 0.742 5.292 4.550 0.000 0.000 0.323 272 Y C 0.927 177.164 175.900 0.560 0.000 1.224 272 Y CA -0.255 58.144 58.100 0.498 0.000 1.241 272 Y CB 1.774 40.588 38.460 0.589 0.000 1.235 272 Y HN 0.656 nan 8.280 nan 0.000 0.492 273 G N 1.740 110.884 108.800 0.573 0.000 2.591 273 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 273 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 273 G C -2.351 172.614 174.900 0.109 0.000 1.334 273 G CA -0.683 44.648 45.100 0.385 0.000 0.981 273 G HN 0.487 nan 8.290 nan 0.000 0.491 274 L N 1.585 122.833 121.223 0.041 0.000 2.342 274 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 274 L C -0.187 176.570 176.870 -0.188 0.000 0.997 274 L CA -0.304 54.438 54.840 -0.164 0.000 0.838 274 L CB 1.734 43.651 42.059 -0.237 0.000 1.224 274 L HN 0.396 nan 8.230 nan 0.000 0.416 275 T N 6.375 120.629 114.554 -0.500 0.000 2.771 275 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 275 T C -0.310 174.130 174.700 -0.433 0.000 0.982 275 T CA -0.264 61.477 62.100 -0.599 0.000 0.978 275 T CB 0.880 69.042 68.868 -1.176 0.000 0.930 275 T HN 0.429 nan 8.240 nan 0.000 0.447 276 L N 3.549 124.647 121.223 -0.207 0.000 2.298 276 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 276 L C 0.585 177.426 176.870 -0.047 0.000 1.013 276 L CA -0.715 54.080 54.840 -0.075 0.000 0.824 276 L CB 1.396 43.483 42.059 0.045 0.000 1.221 276 L HN 0.714 nan 8.230 nan 0.000 0.418 277 S N 2.019 117.715 115.700 -0.006 0.000 2.726 277 S HA 0.622 5.092 4.470 -0.000 0.000 0.308 277 S C -2.268 172.361 174.600 0.048 0.000 1.115 277 S CA -1.484 56.732 58.200 0.025 0.000 0.965 277 S CB 2.104 65.343 63.200 0.065 0.000 1.145 277 S HN 0.272 nan 8.310 nan 0.000 0.532 278 P HA 0.004 nan 4.420 nan 0.000 0.217 278 P C 0.778 178.114 177.300 0.060 0.000 1.150 278 P CA 1.185 64.309 63.100 0.040 0.000 0.832 278 P CB 0.116 31.829 31.700 0.023 0.000 0.787 279 K N -0.578 119.856 120.400 0.056 0.000 2.353 279 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 279 K C 0.812 177.444 176.600 0.053 0.000 1.031 279 K CA 0.470 56.791 56.287 0.056 0.000 1.079 279 K CB 0.537 33.058 32.500 0.034 0.000 0.857 279 K HN 0.450 nan 8.250 nan 0.000 0.535 280 E N -0.450 119.760 120.200 0.018 0.000 2.388 280 E HA 0.240 4.589 4.350 -0.000 0.000 0.269 280 E C -1.442 174.983 176.600 -0.291 0.000 1.172 280 E CA -0.996 55.314 56.400 -0.150 0.000 0.887 280 E CB 1.154 30.806 29.700 -0.079 0.000 1.544 280 E HN -0.056 nan 8.360 nan 0.000 0.451 281 E N 0.331 120.223 120.200 -0.513 0.000 2.266 281 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 281 E C -1.736 174.588 176.600 -0.460 0.000 0.879 281 E CA -0.709 55.397 56.400 -0.490 0.000 0.762 281 E CB 1.611 30.940 29.700 -0.618 0.000 1.199 281 E HN 0.565 nan 8.360 nan 0.000 0.422 282 Y N 0.982 120.886 120.300 -0.660 0.000 2.644 282 Y HA 0.630 5.181 4.550 0.001 0.000 0.338 282 Y C -1.944 173.409 175.900 -0.911 0.000 1.119 282 Y CA -1.239 56.349 58.100 -0.853 0.000 1.060 282 Y CB 0.923 39.169 38.460 -0.358 0.000 1.294 282 Y HN 0.374 nan 8.280 nan 0.000 0.472 283 Y N 0.411 120.790 120.300 0.131 0.000 2.509 283 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 283 Y C -0.488 175.610 175.900 0.331 0.000 1.038 283 Y CA -1.543 56.567 58.100 0.017 0.000 1.089 283 Y CB 2.112 40.417 38.460 -0.258 0.000 1.241 283 Y HN 0.461 nan 8.280 nan 0.000 0.468 284 K N 1.865 122.533 120.400 0.447 0.000 2.477 284 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 284 K C -2.035 174.885 176.600 0.534 0.000 0.952 284 K CA -1.127 55.445 56.287 0.475 0.000 0.826 284 K CB 3.002 35.686 32.500 0.307 0.000 1.331 284 K HN 0.485 nan 8.250 nan 0.000 0.437 285 L N 0.368 121.813 121.223 0.371 0.000 2.528 285 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 285 L C -1.101 175.879 176.870 0.184 0.000 0.961 285 L CA 0.069 55.047 54.840 0.231 0.000 0.866 285 L CB 1.896 44.098 42.059 0.238 0.000 1.248 285 L HN 0.720 nan 8.230 nan 0.000 0.404 286 G N 3.886 112.810 108.800 0.208 0.000 2.335 286 G HA2 0.675 4.634 3.960 -0.000 0.000 0.314 286 G HA3 0.675 4.634 3.960 -0.000 0.000 0.314 286 G C -0.874 174.194 174.900 0.282 0.000 1.129 286 G CA -0.124 45.113 45.100 0.228 0.000 0.912 286 G HN 0.981 nan 8.290 nan 0.000 0.443 287 A N 2.810 125.815 122.820 0.308 0.000 2.249 287 A HA 0.615 4.935 4.320 -0.000 0.000 0.314 287 A C -0.839 176.889 177.584 0.241 0.000 1.290 287 A CA -0.639 51.546 52.037 0.247 0.000 0.893 287 A CB 0.312 19.340 19.000 0.046 0.000 1.165 287 A HN 0.625 nan 8.150 nan 0.000 0.530 288 Y N 1.784 122.152 120.300 0.112 0.000 2.465 288 Y HA 0.115 4.665 4.550 0.001 0.000 0.331 288 Y C 0.999 177.071 175.900 0.287 0.000 1.102 288 Y CA 0.498 58.674 58.100 0.127 0.000 1.358 288 Y CB 0.280 38.791 38.460 0.086 0.000 1.213 288 Y HN 0.794 nan 8.280 nan 0.000 0.525 289 Y N 2.436 122.790 120.300 0.091 0.000 2.347 289 Y HA 0.130 4.680 4.550 0.001 0.000 0.294 289 Y C 0.122 176.301 175.900 0.464 0.000 1.117 289 Y CA 0.682 58.872 58.100 0.149 0.000 1.184 289 Y CB 0.273 38.576 38.460 -0.262 0.000 1.047 289 Y HN 0.591 nan 8.280 nan 0.000 0.546 290 H N 0.539 119.663 119.070 0.090 0.000 2.589 290 H HA 0.498 5.055 4.556 0.000 0.000 0.351 290 H C -0.784 174.524 175.328 -0.033 0.000 1.074 290 H CA -0.669 55.375 56.048 -0.008 0.000 1.203 290 H CB 2.130 31.876 29.762 -0.027 0.000 1.558 290 H HN 0.097 nan 8.280 nan 0.000 0.522 291 I N -0.441 120.032 120.570 -0.162 0.000 3.002 291 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 291 I C -0.254 175.734 176.117 -0.214 0.000 1.087 291 I CA -0.819 60.341 61.300 -0.234 0.000 1.017 291 I CB 2.559 40.212 38.000 -0.579 0.000 1.226 291 I HN 0.568 nan 8.210 nan 0.000 0.443 292 T N -2.006 112.447 114.554 -0.169 0.000 2.742 292 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 292 T C 0.204 174.819 174.700 -0.142 0.000 1.025 292 T CA -0.457 61.557 62.100 -0.143 0.000 1.020 292 T CB 1.454 70.255 68.868 -0.112 0.000 1.317 292 T HN 0.592 nan 8.240 nan 0.000 0.538 293 D N 0.045 120.379 120.400 -0.111 0.000 2.310 293 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 293 D C 2.147 178.394 176.300 -0.087 0.000 0.965 293 D CA 0.468 54.411 54.000 -0.095 0.000 0.879 293 D CB -0.333 40.424 40.800 -0.072 0.000 0.921 293 D HN 0.334 nan 8.370 nan 0.000 0.510 294 V N 0.623 120.486 119.914 -0.085 0.000 2.295 294 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 294 V C 2.311 178.348 176.094 -0.096 0.000 1.049 294 V CA 1.607 63.868 62.300 -0.065 0.000 1.024 294 V CB -0.378 31.416 31.823 -0.048 0.000 0.648 294 V HN 0.105 nan 8.190 nan 0.000 0.447 295 Q N -0.280 119.431 119.800 -0.149 0.000 2.119 295 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 295 Q C 2.363 178.242 176.000 -0.202 0.000 0.972 295 Q CA 1.405 57.065 55.803 -0.239 0.000 0.847 295 Q CB -0.364 28.158 28.738 -0.359 0.000 0.903 295 Q HN 0.543 nan 8.270 nan 0.000 0.433 296 R N -0.630 119.773 120.500 -0.161 0.000 2.081 296 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 296 R C 2.262 178.510 176.300 -0.085 0.000 1.131 296 R CA 1.298 57.326 56.100 -0.120 0.000 0.960 296 R CB -0.618 29.620 30.300 -0.102 0.000 0.856 296 R HN 0.379 nan 8.270 nan 0.000 0.436 297 G N 1.096 109.853 108.800 -0.070 0.000 2.408 297 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 297 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 297 G C 1.478 176.369 174.900 -0.016 0.000 1.150 297 G CA 0.228 45.304 45.100 -0.039 0.000 0.776 297 G HN 0.107 nan 8.290 nan 0.000 0.542 298 L N -0.126 121.080 121.223 -0.029 0.000 2.046 298 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 298 L C 2.880 179.774 176.870 0.039 0.000 1.077 298 L CA 0.542 55.398 54.840 0.026 0.000 0.747 298 L CB -0.343 41.592 42.059 -0.207 0.000 0.896 298 L HN 0.186 nan 8.230 nan 0.000 0.432 299 L N -0.417 120.767 121.223 -0.064 0.000 2.083 299 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 299 L C 2.609 179.467 176.870 -0.020 0.000 1.083 299 L CA 1.378 56.190 54.840 -0.047 0.000 0.752 299 L CB -0.405 41.608 42.059 -0.078 0.000 0.899 299 L HN 0.213 nan 8.230 nan 0.000 0.433 300 K N -0.219 120.159 120.400 -0.036 0.000 2.148 300 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 300 K C 2.117 178.668 176.600 -0.082 0.000 1.050 300 K CA 1.276 57.534 56.287 -0.048 0.000 0.942 300 K CB -0.131 32.339 32.500 -0.049 0.000 0.724 300 K HN 0.286 nan 8.250 nan 0.000 0.446 301 A N -0.093 122.662 122.820 -0.108 0.000 1.984 301 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 301 A C 1.411 178.690 177.584 -0.509 0.000 1.173 301 A CA 0.815 52.663 52.037 -0.315 0.000 0.673 301 A CB -0.069 18.696 19.000 -0.392 0.000 0.830 301 A HN 0.202 nan 8.150 nan 0.000 0.453 302 F N -1.074 118.847 119.950 -0.048 0.000 2.728 302 F HA 0.290 4.817 4.527 0.000 0.000 0.314 302 F C 0.538 176.315 175.800 -0.038 0.000 1.094 302 F CA -0.321 57.661 58.000 -0.031 0.000 1.217 302 F CB 0.488 39.472 39.000 -0.025 0.000 1.056 302 F HN 0.124 nan 8.300 nan 0.000 0.577 303 D N 0.000 120.451 120.400 0.085 0.000 6.856 303 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 303 D CA 0.000 54.027 54.000 0.045 0.000 0.868 303 D CB 0.000 40.819 40.800 0.033 0.000 0.688 303 D HN 0.000 nan 8.370 nan 0.000 0.683