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 1r78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGXXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.305 32.600 -0.491 0.000 1.302 2 E N -0.494 119.678 120.200 -0.047 0.000 2.478 2 E HA 0.075 4.457 4.350 0.052 0.000 0.198 2 E C 0.653 177.194 176.600 -0.100 0.000 1.046 2 E CA 1.399 57.764 56.400 -0.058 0.000 0.870 2 E CB -0.784 28.883 29.700 -0.055 0.000 0.818 2 E HN 0.652 nan 8.360 nan 0.000 0.527 3 N N -0.359 118.243 118.700 -0.164 0.000 2.461 3 N HA 0.111 4.882 4.740 0.052 0.000 0.188 3 N C -1.030 174.084 175.510 -0.662 0.000 1.134 3 N CA 0.251 53.051 53.050 -0.418 0.000 0.878 3 N CB 0.155 38.303 38.487 -0.565 0.000 0.972 3 N HN 0.074 nan 8.380 nan 0.000 0.456 4 F N 0.368 120.254 119.950 -0.107 0.000 2.529 4 F HA 0.333 4.891 4.527 0.053 0.000 0.320 4 F C -0.030 175.707 175.800 -0.104 0.000 1.118 4 F CA -1.096 56.843 58.000 -0.102 0.000 0.915 4 F CB 1.609 40.538 39.000 -0.118 0.000 1.161 4 F HN -0.174 nan 8.300 nan 0.000 0.445 5 Q N 4.751 124.601 119.800 0.082 0.000 2.325 5 Q HA 0.229 4.600 4.340 0.052 0.000 0.262 5 Q C -0.564 175.444 176.000 0.014 0.000 0.968 5 Q CA -0.810 55.002 55.803 0.016 0.000 0.877 5 Q CB 1.572 30.303 28.738 -0.012 0.000 1.253 5 Q HN 0.658 nan 8.270 nan 0.000 0.448 6 K N 3.533 123.916 120.400 -0.028 0.000 2.412 6 K HA 0.051 4.402 4.320 0.052 0.000 0.281 6 K C -0.036 176.559 176.600 -0.008 0.000 1.027 6 K CA 0.020 56.282 56.287 -0.041 0.000 0.989 6 K CB 0.849 33.286 32.500 -0.104 0.000 0.935 6 K HN 0.590 nan 8.250 nan 0.000 0.475 7 V N 3.404 123.320 119.914 0.004 0.000 2.521 7 V HA -0.008 4.143 4.120 0.052 0.000 0.239 7 V C 0.263 176.369 176.094 0.021 0.000 1.053 7 V CA 1.133 63.427 62.300 -0.010 0.000 1.073 7 V CB -0.221 31.564 31.823 -0.064 0.000 0.746 7 V HN 0.996 nan 8.190 nan 0.000 0.476 8 E N -0.635 119.601 120.200 0.061 0.000 2.392 8 E HA 0.290 4.671 4.350 0.052 0.000 0.281 8 E C -1.030 175.671 176.600 0.168 0.000 1.088 8 E CA -0.858 55.601 56.400 0.099 0.000 0.850 8 E CB 1.330 31.061 29.700 0.052 0.000 1.267 8 E HN 0.068 nan 8.360 nan 0.000 0.438 9 K N 2.284 122.778 120.400 0.157 0.000 2.379 9 K HA 0.222 4.573 4.320 0.052 0.000 0.284 9 K C 0.313 176.885 176.600 -0.047 0.000 1.044 9 K CA -0.127 56.168 56.287 0.013 0.000 0.974 9 K CB 0.506 32.995 32.500 -0.017 0.000 0.962 9 K HN 0.588 nan 8.250 nan 0.000 0.474 10 I N 2.323 122.827 120.570 -0.110 0.000 2.429 10 I HA 0.117 4.318 4.170 0.052 0.000 0.247 10 I C 1.155 177.219 176.117 -0.088 0.000 1.099 10 I CA 0.772 62.042 61.300 -0.049 0.000 1.422 10 I CB 0.124 38.123 38.000 -0.002 0.000 1.112 10 I HN 0.896 nan 8.210 nan 0.000 0.430 11 G N 0.239 108.942 108.800 -0.161 0.000 2.341 11 G HA2 0.067 4.058 3.960 0.052 0.000 0.293 11 G HA3 0.067 4.058 3.960 0.052 0.000 0.293 11 G C -1.583 173.221 174.900 -0.159 0.000 1.298 11 G CA -0.801 44.217 45.100 -0.137 0.000 0.868 11 G HN -0.046 nan 8.290 nan 0.000 0.540 12 E N -0.052 120.077 120.200 -0.118 0.000 2.257 12 E HA 0.520 4.901 4.350 0.052 0.000 0.278 12 E C 0.994 177.535 176.600 -0.098 0.000 1.049 12 E CA 1.002 57.340 56.400 -0.103 0.000 0.876 12 E CB 0.817 30.470 29.700 -0.079 0.000 1.035 12 E HN 0.826 nan 8.360 nan 0.000 0.419 13 G N 2.074 110.819 108.800 -0.092 0.000 2.494 13 G HA2 0.011 4.002 3.960 0.052 0.000 0.270 13 G HA3 0.011 4.002 3.960 0.052 0.000 0.270 13 G C 0.776 175.602 174.900 -0.123 0.000 1.423 13 G CA -0.017 45.027 45.100 -0.093 0.000 1.055 13 G HN 0.554 nan 8.290 nan 0.000 0.536 14 T N -0.818 113.627 114.554 -0.181 0.000 2.770 14 T HA -0.054 4.327 4.350 0.052 0.000 0.263 14 T C 1.279 175.678 174.700 -0.501 0.000 1.039 14 T CA 1.494 63.352 62.100 -0.403 0.000 1.142 14 T CB -0.263 68.254 68.868 -0.585 0.000 0.868 14 T HN 0.423 nan 8.240 nan 0.000 0.435 15 Y N 0.493 120.789 120.300 -0.007 0.000 2.660 15 Y HA 0.550 5.133 4.550 0.055 0.000 0.254 15 Y C 1.050 176.944 175.900 -0.009 0.000 1.176 15 Y CA -0.644 57.451 58.100 -0.008 0.000 1.195 15 Y CB 1.071 39.525 38.460 -0.010 0.000 1.190 15 Y HN 0.329 nan 8.280 nan 0.000 0.535 16 G N -0.655 108.193 108.800 0.081 0.000 2.324 16 G HA2 0.309 4.300 3.960 0.052 0.000 0.293 16 G HA3 0.309 4.300 3.960 0.052 0.000 0.293 16 G C -1.892 173.014 174.900 0.009 0.000 1.297 16 G CA -0.990 44.145 45.100 0.058 0.000 0.853 16 G HN -0.186 nan 8.290 nan 0.000 0.535 17 V N -0.004 119.913 119.914 0.006 0.000 2.546 17 V HA 0.543 4.694 4.120 0.052 0.000 0.284 17 V C 0.426 176.412 176.094 -0.180 0.000 1.050 17 V CA -0.568 61.647 62.300 -0.142 0.000 0.981 17 V CB 1.282 32.984 31.823 -0.201 0.000 0.990 17 V HN 0.655 nan 8.190 nan 0.000 0.474 18 V N 5.107 124.847 119.914 -0.290 0.000 2.435 18 V HA 0.493 4.644 4.120 0.052 0.000 0.290 18 V C -0.861 175.039 176.094 -0.324 0.000 1.030 18 V CA -0.631 61.573 62.300 -0.159 0.000 0.881 18 V CB 1.133 32.911 31.823 -0.076 0.000 0.983 18 V HN 0.736 nan 8.190 nan 0.000 0.445 19 Y N 2.080 122.410 120.300 0.050 0.000 2.485 19 Y HA 0.484 5.067 4.550 0.055 0.000 0.345 19 Y C 0.273 176.186 175.900 0.020 0.000 0.998 19 Y CA -1.034 57.085 58.100 0.031 0.000 1.059 19 Y CB 1.636 40.107 38.460 0.018 0.000 1.234 19 Y HN 0.465 nan 8.280 nan 0.000 0.461 20 K N 2.074 122.549 120.400 0.125 0.000 2.339 20 K HA 0.720 5.071 4.320 0.052 0.000 0.286 20 K C -0.930 175.651 176.600 -0.032 0.000 1.050 20 K CA -0.044 56.201 56.287 -0.070 0.000 0.956 20 K CB 0.281 32.614 32.500 -0.277 0.000 0.990 20 K HN 0.859 nan 8.250 nan 0.000 0.475 21 A N 4.265 127.056 122.820 -0.049 0.000 2.566 21 A HA 0.595 4.946 4.320 0.052 0.000 0.292 21 A C -1.384 176.222 177.584 0.038 0.000 1.112 21 A CA -0.896 51.153 52.037 0.020 0.000 0.707 21 A CB 1.545 20.578 19.000 0.056 0.000 1.302 21 A HN 0.815 nan 8.150 nan 0.000 0.409 22 R N 1.068 121.619 120.500 0.085 0.000 2.621 22 R HA 0.342 4.713 4.340 0.052 0.000 0.292 22 R C -1.186 175.167 176.300 0.088 0.000 0.969 22 R CA -0.678 55.464 56.100 0.068 0.000 0.887 22 R CB 1.169 31.470 30.300 0.000 0.000 1.180 22 R HN 0.794 nan 8.270 nan 0.000 0.450 23 N N 3.118 121.838 118.700 0.034 0.000 2.430 23 N HA 0.025 4.796 4.740 0.052 0.000 0.265 23 N C 0.006 175.399 175.510 -0.195 0.000 1.100 23 N CA 0.297 53.213 53.050 -0.224 0.000 0.961 23 N CB 1.348 39.719 38.487 -0.193 0.000 1.075 23 N HN 0.599 nan 8.380 nan 0.000 0.478 24 K N 2.480 122.728 120.400 -0.254 0.000 2.148 24 K HA -0.116 4.235 4.320 0.052 0.000 0.204 24 K C 1.535 178.056 176.600 -0.132 0.000 1.050 24 K CA 0.916 57.107 56.287 -0.160 0.000 0.942 24 K CB 0.079 32.485 32.500 -0.157 0.000 0.724 24 K HN 0.472 nan 8.250 nan 0.000 0.446 25 L N -0.111 121.018 121.223 -0.158 0.000 2.084 25 L HA -0.068 4.303 4.340 0.052 0.000 0.202 25 L C 2.321 179.141 176.870 -0.083 0.000 1.074 25 L CA 1.816 56.590 54.840 -0.111 0.000 0.757 25 L CB -0.706 41.284 42.059 -0.115 0.000 0.918 25 L HN 0.076 nan 8.230 nan 0.000 0.444 26 T N -1.543 112.958 114.554 -0.087 0.000 2.978 26 T HA 0.145 4.526 4.350 0.052 0.000 0.262 26 T C 1.428 176.108 174.700 -0.033 0.000 1.063 26 T CA 1.074 63.144 62.100 -0.050 0.000 1.140 26 T CB -0.345 68.501 68.868 -0.037 0.000 0.886 26 T HN 0.790 nan 8.240 nan 0.000 0.470 27 G N 0.981 109.757 108.800 -0.041 0.000 2.157 27 G HA2 -0.216 3.775 3.960 0.052 0.000 0.248 27 G HA3 -0.216 3.775 3.960 0.052 0.000 0.248 27 G C -0.108 174.792 174.900 0.001 0.000 0.979 27 G CA 0.320 45.407 45.100 -0.021 0.000 0.650 27 G HN 0.678 nan 8.290 nan 0.000 0.529 28 E N 0.221 120.428 120.200 0.013 0.000 2.415 28 E HA 0.349 4.730 4.350 0.052 0.000 0.263 28 E C 0.359 176.993 176.600 0.057 0.000 0.995 28 E CA -0.138 56.291 56.400 0.048 0.000 0.915 28 E CB 0.662 30.405 29.700 0.071 0.000 0.951 28 E HN 0.137 nan 8.360 nan 0.000 0.449 29 V N 5.791 125.734 119.914 0.048 0.000 2.407 29 V HA 0.310 4.461 4.120 0.052 0.000 0.278 29 V C 0.153 176.275 176.094 0.047 0.000 1.037 29 V CA -0.296 62.000 62.300 -0.008 0.000 0.900 29 V CB 1.057 32.829 31.823 -0.084 0.000 0.983 29 V HN 0.523 nan 8.190 nan 0.000 0.459 30 V N 2.193 122.130 119.914 0.039 0.000 3.167 30 V HA 1.018 5.169 4.120 0.052 0.000 0.310 30 V C -0.273 175.899 176.094 0.130 0.000 1.207 30 V CA -1.100 61.281 62.300 0.135 0.000 1.059 30 V CB 2.043 33.953 31.823 0.145 0.000 1.079 30 V HN 0.978 nan 8.190 nan 0.000 0.446 31 A N 1.856 124.821 122.820 0.243 0.000 2.258 31 A HA 0.824 5.175 4.320 0.052 0.000 0.316 31 A C -0.926 176.795 177.584 0.229 0.000 1.279 31 A CA -0.426 51.764 52.037 0.255 0.000 0.876 31 A CB 0.755 19.930 19.000 0.292 0.000 1.170 31 A HN 1.317 nan 8.150 nan 0.000 0.520 32 L N 2.532 123.855 121.223 0.167 0.000 2.287 32 L HA 0.482 4.853 4.340 0.052 0.000 0.287 32 L C 0.091 177.111 176.870 0.249 0.000 1.022 32 L CA -0.173 54.740 54.840 0.121 0.000 0.814 32 L CB 1.163 43.185 42.059 -0.061 0.000 1.217 32 L HN 0.640 nan 8.230 nan 0.000 0.420 33 K N 5.214 125.777 120.400 0.272 0.000 2.253 33 K HA 0.342 4.693 4.320 0.052 0.000 0.277 33 K C -0.824 175.910 176.600 0.224 0.000 1.053 33 K CA -0.476 55.964 56.287 0.256 0.000 0.892 33 K CB 0.582 33.269 32.500 0.311 0.000 1.102 33 K HN 0.528 nan 8.250 nan 0.000 0.469 34 K N 5.532 126.080 120.400 0.246 0.000 2.268 34 K HA 0.283 4.634 4.320 0.052 0.000 0.276 34 K C -0.323 176.298 176.600 0.036 0.000 1.080 34 K CA -0.316 56.068 56.287 0.161 0.000 0.910 34 K CB 0.900 33.589 32.500 0.314 0.000 1.163 34 K HN 0.505 nan 8.250 nan 0.000 0.465 35 I N 3.228 123.745 120.570 -0.088 0.000 2.342 35 I HA 0.141 4.343 4.170 0.052 0.000 0.291 35 I C 1.571 177.629 176.117 -0.098 0.000 1.010 35 I CA -0.222 61.045 61.300 -0.055 0.000 1.308 35 I CB 1.229 39.188 38.000 -0.068 0.000 1.400 35 I HN 0.628 nan 8.210 nan 0.000 0.488 36 R N 5.599 126.081 120.500 -0.029 0.000 2.080 36 R HA 0.188 4.559 4.340 0.052 0.000 0.222 36 R C 0.305 176.584 176.300 -0.035 0.000 1.107 36 R CA 0.481 56.565 56.100 -0.026 0.000 0.980 36 R CB 0.175 30.483 30.300 0.014 0.000 0.879 36 R HN 0.584 nan 8.270 nan 0.000 0.439 48 A N 2.535 125.301 122.820 -0.089 0.000 1.933 48 A HA 0.173 4.524 4.320 0.052 0.000 0.218 48 A C 2.220 179.724 177.584 -0.133 0.000 1.175 48 A CA 1.600 53.563 52.037 -0.122 0.000 0.628 48 A CB -0.783 18.122 19.000 -0.159 0.000 0.814 48 A HN 0.548 nan 8.150 nan 0.000 0.444 49 I N -0.468 120.017 120.570 -0.141 0.000 2.286 49 I HA -0.214 3.988 4.170 0.052 0.000 0.248 49 I C 2.451 178.517 176.117 -0.085 0.000 1.115 49 I CA 1.499 62.712 61.300 -0.145 0.000 1.392 49 I CB -1.435 36.478 38.000 -0.144 0.000 1.065 49 I HN 0.334 nan 8.210 nan 0.000 0.418 50 R N 0.653 121.116 120.500 -0.061 0.000 2.092 50 R HA -0.182 4.189 4.340 0.052 0.000 0.231 50 R C 2.283 178.555 176.300 -0.046 0.000 1.119 50 R CA 1.286 57.361 56.100 -0.042 0.000 0.970 50 R CB -0.175 30.108 30.300 -0.028 0.000 0.864 50 R HN 0.313 nan 8.270 nan 0.000 0.440 51 E N 0.730 120.895 120.200 -0.057 0.000 2.077 51 E HA -0.167 4.214 4.350 0.052 0.000 0.193 51 E C 1.643 178.203 176.600 -0.066 0.000 0.989 51 E CA 1.232 57.599 56.400 -0.056 0.000 0.800 51 E CB 0.024 29.686 29.700 -0.063 0.000 0.746 51 E HN 0.110 nan 8.360 nan 0.000 0.452 52 I N 0.581 121.099 120.570 -0.086 0.000 2.252 52 I HA -0.172 4.029 4.170 0.052 0.000 0.245 52 I C 2.244 178.312 176.117 -0.082 0.000 1.102 52 I CA 1.068 62.310 61.300 -0.095 0.000 1.385 52 I CB -1.406 36.523 38.000 -0.118 0.000 1.064 52 I HN 0.072 nan 8.210 nan 0.000 0.414 53 S N 1.134 116.794 115.700 -0.068 0.000 2.387 53 S HA -0.145 4.356 4.470 0.052 0.000 0.230 53 S C 2.088 176.662 174.600 -0.042 0.000 1.035 53 S CA 1.208 59.379 58.200 -0.049 0.000 1.014 53 S CB -0.320 62.860 63.200 -0.034 0.000 0.836 53 S HN 0.397 nan 8.310 nan 0.000 0.466 54 L N 0.313 121.512 121.223 -0.041 0.000 2.109 54 L HA -0.003 4.368 4.340 0.052 0.000 0.207 54 L C 2.334 179.178 176.870 -0.043 0.000 1.086 54 L CA 0.682 55.502 54.840 -0.034 0.000 0.760 54 L CB -0.537 41.507 42.059 -0.025 0.000 0.910 54 L HN 0.305 nan 8.230 nan 0.000 0.437 55 L N 0.523 121.712 121.223 -0.057 0.000 2.131 55 L HA -0.200 4.171 4.340 0.052 0.000 0.210 55 L C 2.462 179.296 176.870 -0.060 0.000 1.092 55 L CA 1.721 56.518 54.840 -0.072 0.000 0.759 55 L CB -0.490 41.506 42.059 -0.105 0.000 0.903 55 L HN 0.071 nan 8.230 nan 0.000 0.435 56 K N -0.464 119.898 120.400 -0.064 0.000 2.209 56 K HA -0.164 4.187 4.320 0.052 0.000 0.204 56 K C 1.852 178.438 176.600 -0.024 0.000 1.048 56 K CA 1.535 57.787 56.287 -0.058 0.000 0.940 56 K CB -0.000 32.461 32.500 -0.065 0.000 0.729 56 K HN 0.491 nan 8.250 nan 0.000 0.451 57 E N -0.041 120.148 120.200 -0.019 0.000 2.371 57 E HA -0.088 4.293 4.350 0.052 0.000 0.194 57 E C -0.122 176.490 176.600 0.020 0.000 1.012 57 E CA -0.010 56.389 56.400 -0.002 0.000 0.860 57 E CB 0.198 29.890 29.700 -0.013 0.000 0.811 57 E HN 0.108 nan 8.360 nan 0.000 0.502 58 L N 2.638 123.876 121.223 0.024 0.000 2.382 58 L HA 0.086 4.457 4.340 0.052 0.000 0.259 58 L C -1.001 175.999 176.870 0.217 0.000 1.291 58 L CA 0.423 55.333 54.840 0.116 0.000 1.176 58 L CB -0.662 41.448 42.059 0.085 0.000 1.373 58 L HN -0.124 nan 8.230 nan 0.000 0.426 59 N N 2.206 121.020 118.700 0.189 0.000 2.419 59 N HA 0.529 5.300 4.740 0.052 0.000 0.277 59 N C -1.214 174.229 175.510 -0.113 0.000 1.006 59 N CA -0.640 52.448 53.050 0.064 0.000 0.923 59 N CB 0.931 39.433 38.487 0.024 0.000 1.140 59 N HN 0.480 nan 8.380 nan 0.000 0.488 60 H N 1.036 119.961 119.070 -0.242 0.000 3.079 60 H HA 0.227 4.814 4.556 0.051 0.000 0.356 60 H C -2.170 173.046 175.328 -0.187 0.000 1.221 60 H CA -1.448 54.351 56.048 -0.415 0.000 1.185 60 H CB 1.872 31.244 29.762 -0.650 0.000 1.882 60 H HN 0.309 nan 8.280 nan 0.000 0.543 61 P HA -0.106 nan 4.420 nan 0.000 0.221 61 P C -0.289 176.987 177.300 -0.040 0.000 1.145 61 P CA 1.240 64.188 63.100 -0.252 0.000 0.795 61 P CB 0.273 31.773 31.700 -0.333 0.000 0.775 62 N N -0.724 118.100 118.700 0.207 0.000 2.273 62 N HA 0.251 5.022 4.740 0.052 0.000 0.231 62 N C -0.069 175.533 175.510 0.152 0.000 1.134 62 N CA -0.125 53.032 53.050 0.178 0.000 0.856 62 N CB 0.246 38.828 38.487 0.158 0.000 1.068 62 N HN 0.165 nan 8.380 nan 0.000 0.510 63 I N 0.491 121.172 120.570 0.186 0.000 2.436 63 I HA 0.214 4.415 4.170 0.052 0.000 0.289 63 I C -0.111 176.110 176.117 0.173 0.000 1.010 63 I CA -1.209 60.229 61.300 0.230 0.000 1.098 63 I CB 2.154 40.347 38.000 0.322 0.000 1.266 63 I HN -0.176 nan 8.210 nan 0.000 0.434 64 V N 7.023 127.039 119.914 0.170 0.000 2.557 64 V HA -0.050 4.101 4.120 0.052 0.000 0.301 64 V C 0.590 176.812 176.094 0.214 0.000 1.026 64 V CA 0.332 62.713 62.300 0.135 0.000 1.137 64 V CB 0.643 32.498 31.823 0.053 0.000 0.917 64 V HN 0.722 nan 8.190 nan 0.000 0.484 65 K N 5.613 126.124 120.400 0.184 0.000 2.379 65 K HA 0.188 4.539 4.320 0.052 0.000 0.284 65 K C -0.486 176.239 176.600 0.209 0.000 1.044 65 K CA -0.628 55.754 56.287 0.159 0.000 0.974 65 K CB 0.581 33.137 32.500 0.094 0.000 0.962 65 K HN 0.633 nan 8.250 nan 0.000 0.474 66 L N 6.958 128.233 121.223 0.087 0.000 2.342 66 L HA 0.118 4.489 4.340 0.052 0.000 0.285 66 L C 0.369 177.143 176.870 -0.160 0.000 1.095 66 L CA 0.424 55.130 54.840 -0.224 0.000 0.843 66 L CB 0.388 42.261 42.059 -0.310 0.000 1.201 66 L HN 0.821 nan 8.230 nan 0.000 0.445 67 L N 2.942 124.071 121.223 -0.156 0.000 2.049 67 L HA 0.191 4.562 4.340 0.052 0.000 0.203 67 L C 0.213 177.039 176.870 -0.074 0.000 1.074 67 L CA 0.722 55.524 54.840 -0.063 0.000 0.749 67 L CB -0.086 41.972 42.059 -0.001 0.000 0.907 67 L HN 0.590 nan 8.230 nan 0.000 0.439 68 D N -1.591 118.737 120.400 -0.121 0.000 2.753 68 D HA 0.382 5.053 4.640 0.052 0.000 0.224 68 D C -1.306 174.921 176.300 -0.122 0.000 1.213 68 D CA -0.204 53.750 54.000 -0.076 0.000 0.833 68 D CB 3.590 44.395 40.800 0.008 0.000 1.607 68 D HN -0.366 nan 8.370 nan 0.000 0.463 69 V N 2.405 122.277 119.914 -0.071 0.000 2.409 69 V HA 0.462 4.613 4.120 0.052 0.000 0.291 69 V C 0.060 176.170 176.094 0.027 0.000 1.020 69 V CA -0.568 61.698 62.300 -0.057 0.000 0.848 69 V CB 1.438 33.218 31.823 -0.072 0.000 0.990 69 V HN 0.374 nan 8.190 nan 0.000 0.430 70 I N 4.825 125.443 120.570 0.081 0.000 2.359 70 I HA 0.341 4.542 4.170 0.052 0.000 0.284 70 I C -0.502 175.760 176.117 0.240 0.000 1.018 70 I CA -0.494 60.905 61.300 0.165 0.000 1.173 70 I CB 0.908 39.024 38.000 0.193 0.000 1.326 70 I HN 0.592 nan 8.210 nan 0.000 0.462 71 H N 5.891 125.002 119.070 0.068 0.000 2.724 71 H HA 0.433 5.020 4.556 0.052 0.000 0.278 71 H C -0.856 174.509 175.328 0.062 0.000 1.159 71 H CA -0.841 55.231 56.048 0.041 0.000 1.254 71 H CB 0.458 30.223 29.762 0.004 0.000 1.412 71 H HN 0.564 nan 8.280 nan 0.000 0.488 72 T N 2.385 117.043 114.554 0.174 0.000 3.008 72 T HA 0.527 4.908 4.350 0.052 0.000 0.328 72 T C -0.150 174.605 174.700 0.091 0.000 1.020 72 T CA -0.826 61.314 62.100 0.068 0.000 1.043 72 T CB 1.516 70.459 68.868 0.124 0.000 1.010 72 T HN 0.728 nan 8.240 nan 0.000 0.466 73 E N 1.779 121.974 120.200 -0.009 0.000 4.064 73 E HA -0.189 4.192 4.350 0.052 0.000 0.278 73 E C -0.446 176.182 176.600 0.046 0.000 1.326 73 E CA -0.154 56.258 56.400 0.021 0.000 2.156 73 E CB -0.811 28.928 29.700 0.065 0.000 1.953 73 E HN 0.692 nan 8.360 nan 0.000 0.530 74 N N 1.159 119.886 118.700 0.045 0.000 2.441 74 N HA -0.014 4.757 4.740 0.052 0.000 0.225 74 N C -1.071 174.444 175.510 0.009 0.000 1.208 74 N CA 0.552 53.625 53.050 0.039 0.000 0.847 74 N CB 0.038 38.539 38.487 0.022 0.000 1.121 74 N HN 0.070 nan 8.380 nan 0.000 0.479 75 K N 0.980 121.389 120.400 0.015 0.000 2.468 75 K HA 0.349 4.700 4.320 0.052 0.000 0.252 75 K C -1.276 175.205 176.600 -0.199 0.000 0.932 75 K CA -0.757 55.440 56.287 -0.150 0.000 0.794 75 K CB 2.589 35.029 32.500 -0.100 0.000 1.241 75 K HN -0.018 nan 8.250 nan 0.000 0.428 76 L N 3.217 124.174 121.223 -0.444 0.000 2.376 76 L HA 0.489 4.860 4.340 0.052 0.000 0.275 76 L C -1.817 174.743 176.870 -0.516 0.000 0.987 76 L CA -0.468 54.177 54.840 -0.325 0.000 0.828 76 L CB 1.023 42.943 42.059 -0.233 0.000 1.249 76 L HN 0.475 nan 8.230 nan 0.000 0.409 77 Y N 5.181 125.474 120.300 -0.012 0.000 2.376 77 Y HA 0.648 5.229 4.550 0.051 0.000 0.340 77 Y C -0.602 175.242 175.900 -0.093 0.000 0.965 77 Y CA -0.861 57.212 58.100 -0.044 0.000 1.078 77 Y CB 1.760 40.174 38.460 -0.076 0.000 1.193 77 Y HN 0.341 nan 8.280 nan 0.000 0.452 78 L N 4.471 125.717 121.223 0.038 0.000 2.298 78 L HA 0.581 4.952 4.340 0.052 0.000 0.284 78 L C -0.940 175.810 176.870 -0.199 0.000 1.013 78 L CA -1.101 53.646 54.840 -0.155 0.000 0.824 78 L CB 1.365 43.336 42.059 -0.146 0.000 1.221 78 L HN 0.369 nan 8.230 nan 0.000 0.418 79 V N 3.511 123.242 119.914 -0.306 0.000 2.348 79 V HA 0.389 4.540 4.120 0.052 0.000 0.270 79 V C -0.208 175.738 176.094 -0.245 0.000 1.037 79 V CA -0.219 61.952 62.300 -0.215 0.000 0.872 79 V CB 0.607 32.329 31.823 -0.168 0.000 1.002 79 V HN 0.385 nan 8.190 nan 0.000 0.464 80 F N 1.649 121.603 119.950 0.008 0.000 2.541 80 F HA 0.448 5.009 4.527 0.056 0.000 0.331 80 F C 0.715 176.554 175.800 0.065 0.000 1.057 80 F CA -0.933 57.086 58.000 0.031 0.000 0.975 80 F CB 1.270 40.288 39.000 0.030 0.000 1.246 80 F HN 0.540 nan 8.300 nan 0.000 0.484 81 E N 1.655 122.032 120.200 0.294 0.000 2.442 81 E HA 0.004 4.385 4.350 0.052 0.000 0.262 81 E C -1.425 175.312 176.600 0.229 0.000 1.004 81 E CA -0.162 56.367 56.400 0.215 0.000 0.928 81 E CB 0.556 30.347 29.700 0.152 0.000 0.937 81 E HN 0.505 nan 8.360 nan 0.000 0.446 82 F N 4.520 124.501 119.950 0.052 0.000 2.404 82 F HA 0.419 4.977 4.527 0.053 0.000 0.339 82 F C -1.308 174.471 175.800 -0.036 0.000 1.105 82 F CA -0.817 57.175 58.000 -0.013 0.000 1.087 82 F CB 0.676 39.643 39.000 -0.056 0.000 1.143 82 F HN 0.377 nan 8.300 nan 0.000 0.491 83 L N 5.438 126.113 121.223 -0.912 0.000 2.341 83 L HA 0.337 4.709 4.340 0.052 0.000 0.267 83 L C 0.323 176.453 176.870 -1.233 0.000 1.009 83 L CA -0.463 53.922 54.840 -0.758 0.000 0.819 83 L CB 1.791 43.641 42.059 -0.349 0.000 1.323 83 L HN 0.644 nan 8.230 nan 0.000 0.425 84 H N -0.584 118.113 119.070 -0.623 0.000 2.529 84 H HA 0.172 4.757 4.556 0.050 0.000 0.277 84 H C -0.057 175.145 175.328 -0.210 0.000 0.999 84 H CA 0.674 56.509 56.048 -0.355 0.000 1.256 84 H CB 0.366 30.091 29.762 -0.062 0.000 1.402 84 H HN 0.462 nan 8.280 nan 0.000 0.566 85 Q N 0.642 120.357 119.800 -0.141 0.000 2.391 85 Q HA 0.153 4.524 4.340 0.052 0.000 0.279 85 Q C -1.568 174.359 176.000 -0.123 0.000 1.028 85 Q CA -1.008 54.744 55.803 -0.085 0.000 0.836 85 Q CB 1.960 30.674 28.738 -0.038 0.000 1.414 85 Q HN 0.316 nan 8.270 nan 0.000 0.397 86 D N 2.217 122.572 120.400 -0.075 0.000 2.277 86 D HA 0.085 4.756 4.640 0.052 0.000 0.250 86 D C 0.740 177.027 176.300 -0.022 0.000 1.032 86 D CA -0.518 53.434 54.000 -0.081 0.000 0.947 86 D CB 1.486 42.242 40.800 -0.073 0.000 1.159 86 D HN 0.536 nan 8.370 nan 0.000 0.460 87 L N 0.989 122.186 121.223 -0.044 0.000 2.083 87 L HA -0.183 4.188 4.340 0.052 0.000 0.209 87 L C 2.183 179.116 176.870 0.105 0.000 1.083 87 L CA 1.893 56.761 54.840 0.047 0.000 0.752 87 L CB -0.952 41.087 42.059 -0.034 0.000 0.899 87 L HN 0.436 nan 8.230 nan 0.000 0.433 88 K N 0.247 120.670 120.400 0.037 0.000 2.032 88 K HA -0.221 4.131 4.320 0.052 0.000 0.209 88 K C 2.208 178.848 176.600 0.066 0.000 1.048 88 K CA 1.780 58.094 56.287 0.045 0.000 0.927 88 K CB -0.362 32.144 32.500 0.010 0.000 0.712 88 K HN 0.289 nan 8.250 nan 0.000 0.441 89 K N -1.010 119.433 120.400 0.071 0.000 2.057 89 K HA -0.145 4.206 4.320 0.052 0.000 0.207 89 K C 2.124 178.808 176.600 0.139 0.000 1.049 89 K CA 1.528 57.865 56.287 0.084 0.000 0.931 89 K CB -0.336 32.208 32.500 0.073 0.000 0.714 89 K HN 0.153 nan 8.250 nan 0.000 0.440 90 F N 1.632 121.589 119.950 0.011 0.000 2.075 90 F HA -0.182 4.385 4.527 0.068 0.000 0.297 90 F C 2.129 177.959 175.800 0.050 0.000 1.113 90 F CA 1.523 59.544 58.000 0.034 0.000 1.218 90 F CB -0.408 38.626 39.000 0.055 0.000 0.984 90 F HN -0.033 nan 8.300 nan 0.000 0.472 91 M N 0.135 119.712 119.600 -0.038 0.000 2.088 91 M HA -0.297 4.214 4.480 0.052 0.000 0.256 91 M C 1.884 178.127 176.300 -0.095 0.000 1.071 91 M CA 2.232 57.468 55.300 -0.107 0.000 1.097 91 M CB -0.702 31.909 32.600 0.017 0.000 1.315 91 M HN 0.062 nan 8.290 nan 0.000 0.406 92 D N 0.259 120.645 120.400 -0.024 0.000 2.104 92 D HA -0.129 4.542 4.640 0.052 0.000 0.194 92 D C 1.911 178.189 176.300 -0.036 0.000 0.994 92 D CA 1.801 55.793 54.000 -0.012 0.000 0.830 92 D CB -0.295 40.517 40.800 0.019 0.000 0.959 92 D HN 0.407 nan 8.370 nan 0.000 0.452 93 A N -0.042 122.752 122.820 -0.043 0.000 2.121 93 A HA -0.039 4.313 4.320 0.052 0.000 0.218 93 A C 2.128 179.648 177.584 -0.106 0.000 1.154 93 A CA 1.057 53.068 52.037 -0.043 0.000 0.679 93 A CB -0.023 18.986 19.000 0.015 0.000 0.795 93 A HN 0.101 nan 8.150 nan 0.000 0.458 94 S N -0.837 114.737 115.700 -0.211 0.000 2.557 94 S HA 0.361 4.863 4.470 0.052 0.000 0.223 94 S C 1.708 176.222 174.600 -0.142 0.000 0.969 94 S CA 0.326 58.380 58.200 -0.244 0.000 0.927 94 S CB 0.242 63.152 63.200 -0.484 0.000 0.806 94 S HN 0.703 nan 8.310 nan 0.000 0.489 95 A N 0.852 123.614 122.820 -0.097 0.000 2.121 95 A HA 0.074 4.425 4.320 0.052 0.000 0.218 95 A C 1.803 179.357 177.584 -0.050 0.000 1.154 95 A CA 0.902 52.900 52.037 -0.065 0.000 0.679 95 A CB -0.294 18.681 19.000 -0.042 0.000 0.795 95 A HN 0.409 nan 8.150 nan 0.000 0.458 96 L N -0.452 120.745 121.223 -0.044 0.000 2.162 96 L HA -0.035 4.336 4.340 0.052 0.000 0.205 96 L C 2.655 179.505 176.870 -0.033 0.000 1.086 96 L CA 2.430 57.251 54.840 -0.032 0.000 0.778 96 L CB -0.370 41.676 42.059 -0.021 0.000 0.928 96 L HN 0.552 nan 8.230 nan 0.000 0.446 97 T N -3.915 110.615 114.554 -0.040 0.000 3.034 97 T HA 0.504 4.886 4.350 0.052 0.000 0.248 97 T C 0.980 175.654 174.700 -0.043 0.000 1.040 97 T CA 0.236 62.315 62.100 -0.035 0.000 1.107 97 T CB -0.024 68.827 68.868 -0.028 0.000 0.932 97 T HN 0.374 nan 8.240 nan 0.000 0.474 98 G N 1.727 110.489 108.800 -0.063 0.000 2.722 98 G HA2 -0.087 3.904 3.960 0.052 0.000 0.686 98 G HA3 -0.087 3.904 3.960 0.052 0.000 0.686 98 G C -0.512 174.343 174.900 -0.076 0.000 1.282 98 G CA -0.792 44.268 45.100 -0.067 0.000 0.817 98 G HN 0.628 nan 8.290 nan 0.000 0.605 99 I N 3.025 123.540 120.570 -0.091 0.000 2.683 99 I HA 0.117 4.318 4.170 0.052 0.000 0.286 99 I C -1.343 174.774 176.117 0.000 0.000 1.175 99 I CA -1.136 60.127 61.300 -0.062 0.000 1.429 99 I CB 0.465 38.460 38.000 -0.008 0.000 1.371 99 I HN 0.274 nan 8.210 nan 0.000 0.569 100 P HA -0.055 nan 4.420 nan 0.000 0.265 100 P C 0.554 177.866 177.300 0.020 0.000 1.193 100 P CA -0.258 62.848 63.100 0.010 0.000 0.765 100 P CB 0.621 32.325 31.700 0.006 0.000 0.823 101 L N 6.902 128.143 121.223 0.031 0.000 2.043 101 L HA -0.140 4.231 4.340 0.052 0.000 0.212 101 L C -0.915 175.968 176.870 0.022 0.000 1.075 101 L CA 2.635 57.512 54.840 0.062 0.000 0.752 101 L CB -1.991 40.110 42.059 0.069 0.000 0.891 101 L HN 0.407 nan 8.230 nan 0.000 0.432 102 P HA -0.163 nan 4.420 nan 0.000 0.216 102 P C 1.858 179.108 177.300 -0.084 0.000 1.150 102 P CA 1.057 64.118 63.100 -0.065 0.000 0.837 102 P CB -0.058 31.603 31.700 -0.065 0.000 0.786 103 L N -0.877 120.287 121.223 -0.098 0.000 2.109 103 L HA -0.057 4.314 4.340 0.052 0.000 0.207 103 L C 2.133 178.852 176.870 -0.252 0.000 1.086 103 L CA 1.515 56.210 54.840 -0.241 0.000 0.760 103 L CB -1.109 40.823 42.059 -0.212 0.000 0.910 103 L HN -0.124 nan 8.230 nan 0.000 0.437 104 I N -0.507 120.050 120.570 -0.022 0.000 2.163 104 I HA -0.353 3.848 4.170 0.052 0.000 0.243 104 I C 2.540 178.759 176.117 0.171 0.000 1.085 104 I CA 1.626 63.010 61.300 0.141 0.000 1.347 104 I CB -0.398 37.744 38.000 0.237 0.000 1.044 104 I HN 0.295 nan 8.210 nan 0.000 0.408 105 K N 0.502 120.979 120.400 0.128 0.000 2.057 105 K HA -0.206 4.145 4.320 0.052 0.000 0.207 105 K C 2.390 179.117 176.600 0.212 0.000 1.049 105 K CA 1.752 58.135 56.287 0.160 0.000 0.931 105 K CB -0.107 32.327 32.500 -0.109 0.000 0.714 105 K HN 0.124 nan 8.250 nan 0.000 0.440 106 S N -0.442 115.298 115.700 0.067 0.000 2.359 106 S HA -0.173 4.328 4.470 0.052 0.000 0.224 106 S C 1.934 176.677 174.600 0.239 0.000 1.035 106 S CA 1.133 59.385 58.200 0.086 0.000 1.018 106 S CB -0.385 62.793 63.200 -0.037 0.000 0.876 106 S HN 0.380 nan 8.310 nan 0.000 0.448 107 Y N 1.090 121.452 120.300 0.104 0.000 2.181 107 Y HA 0.000 4.577 4.550 0.046 0.000 0.288 107 Y C 2.325 178.258 175.900 0.056 0.000 1.146 107 Y CA 0.559 58.701 58.100 0.071 0.000 1.164 107 Y CB -1.305 37.204 38.460 0.082 0.000 0.982 107 Y HN 0.291 nan 8.280 nan 0.000 0.515 108 L N -0.780 120.596 121.223 0.254 0.000 2.012 108 L HA -0.238 4.133 4.340 0.052 0.000 0.210 108 L C 2.289 179.202 176.870 0.073 0.000 1.073 108 L CA 1.621 56.544 54.840 0.139 0.000 0.748 108 L CB -1.255 40.863 42.059 0.097 0.000 0.891 108 L HN 0.137 nan 8.230 nan 0.000 0.431 109 F N 0.090 119.962 119.950 -0.130 0.000 2.095 109 F HA -0.275 4.282 4.527 0.050 0.000 0.298 109 F C 2.536 178.190 175.800 -0.242 0.000 1.104 109 F CA 2.046 59.748 58.000 -0.496 0.000 1.232 109 F CB -0.291 38.416 39.000 -0.488 0.000 0.987 109 F HN 0.238 nan 8.300 nan 0.000 0.475 110 Q N -0.097 119.708 119.800 0.008 0.000 2.079 110 Q HA -0.161 4.210 4.340 0.052 0.000 0.200 110 Q C 2.343 178.282 176.000 -0.102 0.000 0.974 110 Q CA 1.704 57.487 55.803 -0.034 0.000 0.840 110 Q CB -0.272 28.518 28.738 0.086 0.000 0.898 110 Q HN 0.461 nan 8.270 nan 0.000 0.430 111 L N 0.242 121.412 121.223 -0.089 0.000 2.083 111 L HA -0.194 4.177 4.340 0.052 0.000 0.209 111 L C 2.218 178.978 176.870 -0.183 0.000 1.083 111 L CA 0.845 55.609 54.840 -0.127 0.000 0.752 111 L CB -0.327 41.669 42.059 -0.104 0.000 0.899 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 L N -0.836 120.258 121.223 -0.214 0.000 2.141 112 L HA -0.216 4.155 4.340 0.052 0.000 0.209 112 L C 2.675 179.372 176.870 -0.288 0.000 1.094 112 L CA 1.126 55.822 54.840 -0.241 0.000 0.763 112 L CB -0.378 41.519 42.059 -0.269 0.000 0.908 112 L HN 0.343 nan 8.230 nan 0.000 0.437 113 Q N -0.490 119.104 119.800 -0.344 0.000 2.046 113 Q HA -0.133 4.238 4.340 0.052 0.000 0.200 113 Q C 2.348 178.181 176.000 -0.277 0.000 0.975 113 Q CA 1.435 57.078 55.803 -0.266 0.000 0.836 113 Q CB -0.414 28.201 28.738 -0.204 0.000 0.896 113 Q HN 0.593 nan 8.270 nan 0.000 0.428 114 G N 0.992 109.623 108.800 -0.280 0.000 2.440 114 G HA2 -0.234 3.758 3.960 0.052 0.000 0.218 114 G HA3 -0.234 3.758 3.960 0.052 0.000 0.218 114 G C 1.406 176.123 174.900 -0.306 0.000 1.154 114 G CA 0.572 45.439 45.100 -0.388 0.000 0.767 114 G HN 0.160 nan 8.290 nan 0.000 0.552 115 L N 0.492 121.524 121.223 -0.320 0.000 2.072 115 L HA 0.005 4.377 4.340 0.052 0.000 0.205 115 L C 3.433 180.001 176.870 -0.504 0.000 1.079 115 L CA 0.854 55.389 54.840 -0.509 0.000 0.752 115 L CB -0.414 41.345 42.059 -0.500 0.000 0.906 115 L HN 0.314 nan 8.230 nan 0.000 0.436 116 A N -0.024 122.649 122.820 -0.246 0.000 1.908 116 A HA -0.294 4.057 4.320 0.052 0.000 0.218 116 A C 2.155 179.722 177.584 -0.028 0.000 1.181 116 A CA 1.731 53.716 52.037 -0.087 0.000 0.627 116 A CB -0.848 18.117 19.000 -0.059 0.000 0.818 116 A HN 0.392 nan 8.150 nan 0.000 0.445 117 F N 0.458 120.288 119.950 -0.200 0.000 2.051 117 F HA -0.246 4.312 4.527 0.051 0.000 0.296 117 F C 2.595 178.436 175.800 0.068 0.000 1.122 117 F CA 1.698 59.641 58.000 -0.095 0.000 1.201 117 F CB -0.828 37.984 39.000 -0.313 0.000 0.978 117 F HN 0.320 nan 8.300 nan 0.000 0.472 118 C N 0.274 119.596 119.300 0.036 0.000 2.376 118 C HA -0.279 4.212 4.460 0.052 0.000 0.275 118 C C 2.717 177.777 174.990 0.117 0.000 1.200 118 C CA 1.841 60.903 59.018 0.073 0.000 1.756 118 C CB -1.875 25.892 27.740 0.044 0.000 2.050 118 C HN 0.566 nan 8.230 nan 0.000 0.460 119 H N 0.511 119.586 119.070 0.007 0.000 2.387 119 H HA -0.128 4.459 4.556 0.051 0.000 0.299 119 H C 2.465 177.759 175.328 -0.056 0.000 1.090 119 H CA 1.428 57.476 56.048 -0.000 0.000 1.332 119 H CB -0.094 29.672 29.762 0.007 0.000 1.386 119 H HN 0.631 nan 8.280 nan 0.000 0.516 120 S N 0.332 116.021 115.700 -0.017 0.000 2.447 120 S HA -0.167 4.335 4.470 0.052 0.000 0.233 120 S C 1.209 175.604 174.600 -0.341 0.000 1.006 120 S CA 1.135 59.220 58.200 -0.191 0.000 0.957 120 S CB -0.302 62.728 63.200 -0.283 0.000 0.773 120 S HN 0.536 nan 8.310 nan 0.000 0.507 121 H N 1.210 120.182 119.070 -0.162 0.000 2.517 121 H HA 0.436 5.023 4.556 0.051 0.000 0.282 121 H C 0.217 175.522 175.328 -0.039 0.000 1.023 121 H CA -0.305 55.662 56.048 -0.136 0.000 1.169 121 H CB 0.194 29.820 29.762 -0.227 0.000 1.454 121 H HN 0.101 nan 8.280 nan 0.000 0.556 122 R N -0.247 120.294 120.500 0.067 0.000 3.516 122 R HA -0.132 4.239 4.340 0.052 0.000 0.271 122 R C -1.013 175.360 176.300 0.122 0.000 1.098 122 R CA 0.289 56.434 56.100 0.075 0.000 0.732 122 R CB -2.599 27.724 30.300 0.039 0.000 1.152 122 R HN 0.124 nan 8.270 nan 0.000 0.455 123 V N 2.495 122.518 119.914 0.182 0.000 2.398 123 V HA 0.437 4.588 4.120 0.052 0.000 0.286 123 V C 0.862 177.146 176.094 0.317 0.000 1.026 123 V CA -0.632 61.805 62.300 0.228 0.000 0.868 123 V CB 1.873 33.841 31.823 0.242 0.000 0.982 123 V HN 0.139 nan 8.190 nan 0.000 0.443 124 L N 3.208 124.609 121.223 0.297 0.000 2.331 124 L HA 0.572 4.943 4.340 0.052 0.000 0.275 124 L C 1.335 178.407 176.870 0.337 0.000 1.022 124 L CA -0.793 54.249 54.840 0.336 0.000 0.812 124 L CB 1.031 43.264 42.059 0.288 0.000 1.257 124 L HN 0.611 nan 8.230 nan 0.000 0.435 125 H N 2.423 121.584 119.070 0.150 0.000 2.307 125 H HA -0.004 4.585 4.556 0.054 0.000 0.303 125 H C 0.948 176.374 175.328 0.164 0.000 1.073 125 H CA 1.919 57.981 56.048 0.023 0.000 1.338 125 H CB 0.505 30.087 29.762 -0.300 0.000 1.389 125 H HN 0.740 nan 8.280 nan 0.000 0.503 126 R N -1.161 119.560 120.500 0.368 0.000 3.606 126 R HA -0.179 4.192 4.340 0.052 0.000 0.439 126 R C -0.255 176.193 176.300 0.248 0.000 0.585 126 R CA 1.468 57.740 56.100 0.286 0.000 1.521 126 R CB -1.432 29.048 30.300 0.300 0.000 2.112 126 R HN 0.347 nan 8.270 nan 0.000 0.375 127 D N 0.309 120.967 120.400 0.431 0.000 3.078 127 D HA 0.259 4.930 4.640 0.052 0.000 0.363 127 D C -0.655 175.698 176.300 0.088 0.000 1.391 127 D CA -0.199 53.949 54.000 0.246 0.000 0.754 127 D CB 0.369 41.282 40.800 0.187 0.000 1.238 127 D HN 0.098 nan 8.370 nan 0.000 0.500 128 L N 1.854 122.958 121.223 -0.198 0.000 2.499 128 L HA 0.171 4.542 4.340 0.052 0.000 0.273 128 L C 0.512 177.178 176.870 -0.341 0.000 1.195 128 L CA 0.731 55.265 54.840 -0.510 0.000 0.882 128 L CB 0.308 42.111 42.059 -0.427 0.000 1.133 128 L HN 0.178 nan 8.230 nan 0.000 0.483 129 K N 2.504 122.647 120.400 -0.429 0.000 2.575 129 K HA 0.404 4.755 4.320 0.052 0.000 0.279 129 K C -2.771 173.556 176.600 -0.454 0.000 0.969 129 K CA -1.658 54.243 56.287 -0.644 0.000 0.868 129 K CB 1.360 33.598 32.500 -0.437 0.000 1.457 129 K HN -0.042 nan 8.250 nan 0.000 0.426 130 P HA -0.181 nan 4.420 nan 0.000 0.217 130 P C 0.649 177.859 177.300 -0.150 0.000 1.148 130 P CA 1.443 64.416 63.100 -0.212 0.000 0.828 130 P CB 0.161 31.799 31.700 -0.104 0.000 0.783 131 Q N -0.640 119.072 119.800 -0.147 0.000 2.369 131 Q HA -0.090 4.281 4.340 0.052 0.000 0.206 131 Q C 0.967 176.902 176.000 -0.107 0.000 0.963 131 Q CA 1.179 56.918 55.803 -0.106 0.000 0.894 131 Q CB -0.799 27.883 28.738 -0.094 0.000 0.965 131 Q HN 0.466 nan 8.270 nan 0.000 0.475 132 N N -0.639 117.986 118.700 -0.124 0.000 2.234 132 N HA 0.112 4.883 4.740 0.052 0.000 0.227 132 N C -0.745 174.700 175.510 -0.108 0.000 1.151 132 N CA -0.054 52.943 53.050 -0.088 0.000 0.865 132 N CB 0.289 38.772 38.487 -0.007 0.000 1.066 132 N HN 0.059 nan 8.380 nan 0.000 0.515 133 L N 1.131 122.263 121.223 -0.151 0.000 2.272 133 L HA 0.482 4.854 4.340 0.052 0.000 0.289 133 L C -0.493 176.269 176.870 -0.179 0.000 1.032 133 L CA -0.772 53.964 54.840 -0.174 0.000 0.810 133 L CB 1.354 43.290 42.059 -0.204 0.000 1.205 133 L HN 0.023 nan 8.230 nan 0.000 0.422 134 L N 5.393 126.507 121.223 -0.183 0.000 2.317 134 L HA 0.650 5.021 4.340 0.052 0.000 0.281 134 L C -0.156 176.572 176.870 -0.237 0.000 1.024 134 L CA -0.701 54.020 54.840 -0.197 0.000 0.810 134 L CB 1.812 43.762 42.059 -0.183 0.000 1.240 134 L HN 0.552 nan 8.230 nan 0.000 0.427 135 I N -0.083 120.338 120.570 -0.248 0.000 2.846 135 I HA 0.685 4.886 4.170 0.052 0.000 0.307 135 I C -0.966 175.043 176.117 -0.179 0.000 1.053 135 I CA -0.679 60.462 61.300 -0.265 0.000 1.050 135 I CB 2.185 39.955 38.000 -0.383 0.000 1.239 135 I HN 0.647 nan 8.210 nan 0.000 0.439 136 N N 0.427 119.050 118.700 -0.128 0.000 2.701 136 N HA 0.356 5.127 4.740 0.052 0.000 0.290 136 N C 0.404 175.870 175.510 -0.074 0.000 1.338 136 N CA -0.198 52.806 53.050 -0.078 0.000 0.799 136 N CB 0.751 39.215 38.487 -0.038 0.000 1.491 136 N HN 0.715 nan 8.380 nan 0.000 0.540 137 T N -4.034 110.484 114.554 -0.061 0.000 3.072 137 T HA 0.044 4.425 4.350 0.052 0.000 0.266 137 T C 0.758 175.444 174.700 -0.023 0.000 1.127 137 T CA 0.922 62.992 62.100 -0.051 0.000 1.107 137 T CB -0.225 68.610 68.868 -0.056 0.000 0.910 137 T HN 0.464 nan 8.240 nan 0.000 0.513 138 E N 1.013 121.204 120.200 -0.015 0.000 2.502 138 E HA 0.320 4.701 4.350 0.052 0.000 0.194 138 E C 1.632 178.239 176.600 0.011 0.000 1.062 138 E CA 0.558 56.957 56.400 -0.002 0.000 0.867 138 E CB -0.502 29.197 29.700 -0.001 0.000 0.888 138 E HN 0.674 nan 8.360 nan 0.000 0.510 139 G N -0.695 108.119 108.800 0.023 0.000 2.157 139 G HA2 -0.254 3.737 3.960 0.052 0.000 0.239 139 G HA3 -0.254 3.737 3.960 0.052 0.000 0.239 139 G C 0.407 175.392 174.900 0.143 0.000 0.982 139 G CA 0.117 45.260 45.100 0.070 0.000 0.650 139 G HN 0.519 nan 8.290 nan 0.000 0.527 140 A N -0.387 122.476 122.820 0.072 0.000 2.302 140 A HA 0.845 5.196 4.320 0.052 0.000 0.285 140 A C 0.004 177.567 177.584 -0.035 0.000 1.105 140 A CA 0.103 52.167 52.037 0.044 0.000 0.816 140 A CB 0.996 19.996 19.000 0.001 0.000 1.067 140 A HN 1.399 nan 8.150 nan 0.000 0.489 141 I N 0.414 120.933 120.570 -0.086 0.000 2.647 141 I HA 0.531 4.732 4.170 0.052 0.000 0.295 141 I C -0.929 175.107 176.117 -0.135 0.000 1.078 141 I CA -0.583 60.568 61.300 -0.249 0.000 1.048 141 I CB 1.812 39.499 38.000 -0.523 0.000 1.239 141 I HN 0.689 nan 8.210 nan 0.000 0.421 142 K N 7.233 127.552 120.400 -0.136 0.000 2.422 142 K HA 0.519 4.870 4.320 0.052 0.000 0.251 142 K C -1.438 175.127 176.600 -0.059 0.000 0.933 142 K CA -0.842 55.409 56.287 -0.059 0.000 0.798 142 K CB 2.532 35.019 32.500 -0.022 0.000 1.238 142 K HN 0.489 nan 8.250 nan 0.000 0.428 143 L N 2.059 123.274 121.223 -0.013 0.000 2.416 143 L HA 0.413 4.784 4.340 0.052 0.000 0.272 143 L C 0.119 177.118 176.870 0.214 0.000 1.161 143 L CA 0.079 54.922 54.840 0.004 0.000 0.845 143 L CB 0.781 42.765 42.059 -0.125 0.000 1.119 143 L HN 0.784 nan 8.230 nan 0.000 0.464 144 A N 1.686 124.657 122.820 0.251 0.000 2.594 144 A HA 0.555 4.906 4.320 0.052 0.000 0.291 144 A C -0.441 177.334 177.584 0.318 0.000 1.105 144 A CA -0.383 51.792 52.037 0.231 0.000 0.694 144 A CB 1.374 20.357 19.000 -0.029 0.000 1.291 144 A HN 0.695 nan 8.150 nan 0.000 0.410 145 D N -1.121 119.307 120.400 0.047 0.000 2.739 145 D HA -0.141 4.530 4.640 0.052 0.000 0.240 145 D C -0.454 175.868 176.300 0.038 0.000 1.114 145 D CA 2.087 56.079 54.000 -0.013 0.000 0.695 145 D CB -1.529 39.267 40.800 -0.007 0.000 1.078 145 D HN 1.193 nan 8.370 nan 0.000 0.434 146 F N -2.053 117.737 119.950 -0.266 0.000 2.754 146 F HA 0.799 5.357 4.527 0.052 0.000 0.320 146 F C 0.630 176.386 175.800 -0.074 0.000 1.156 146 F CA 0.142 57.925 58.000 -0.361 0.000 0.950 146 F CB 1.131 39.586 39.000 -0.908 0.000 1.388 146 F HN 0.326 nan 8.300 nan 0.000 0.485 165 T N 5.366 119.837 114.554 -0.138 0.000 2.771 165 T HA 0.540 4.921 4.350 0.052 0.000 0.291 165 T C 0.902 175.551 174.700 -0.084 0.000 0.954 165 T CA -0.134 61.822 62.100 -0.240 0.000 1.045 165 T CB 0.958 69.630 68.868 -0.328 0.000 0.917 165 T HN 0.541 nan 8.240 nan 0.000 0.484 166 L N 1.428 122.633 121.223 -0.030 0.000 2.640 166 L HA 0.191 4.562 4.340 0.052 0.000 0.230 166 L C 1.566 178.546 176.870 0.183 0.000 1.123 166 L CA -0.181 54.712 54.840 0.088 0.000 0.900 166 L CB 0.010 42.118 42.059 0.082 0.000 1.146 166 L HN 0.662 nan 8.230 nan 0.000 0.484 167 W N 0.036 121.251 121.300 -0.141 0.000 2.364 167 W HA -0.164 4.486 4.660 -0.016 0.000 0.281 167 W C 1.636 177.905 176.519 -0.416 0.000 1.219 167 W CA 0.636 57.760 57.345 -0.370 0.000 1.220 167 W CB -0.904 28.124 29.460 -0.720 0.000 1.127 167 W HN 0.219 nan 8.180 nan 0.000 0.556 168 Y N -0.806 119.717 120.300 0.372 0.000 2.485 168 Y HA 0.278 4.848 4.550 0.033 0.000 0.260 168 Y C 1.150 177.260 175.900 0.351 0.000 1.173 168 Y CA -0.716 57.587 58.100 0.339 0.000 1.252 168 Y CB -0.491 38.090 38.460 0.201 0.000 1.123 168 Y HN -0.410 nan 8.280 nan 0.000 0.524 169 R N 2.112 122.793 120.500 0.303 0.000 2.389 169 R HA 0.483 4.854 4.340 0.052 0.000 0.295 169 R C 0.062 176.292 176.300 -0.118 0.000 1.075 169 R CA -0.047 56.116 56.100 0.105 0.000 1.005 169 R CB 0.200 30.511 30.300 0.019 0.000 0.987 169 R HN 0.244 nan 8.270 nan 0.000 0.452 170 A N 7.014 129.636 122.820 -0.331 0.000 2.445 170 A HA 0.229 4.580 4.320 0.052 0.000 0.242 170 A C -1.500 175.685 177.584 -0.664 0.000 1.075 170 A CA -1.053 50.431 52.037 -0.921 0.000 0.777 170 A CB 0.052 18.769 19.000 -0.471 0.000 1.013 170 A HN 0.784 nan 8.150 nan 0.000 0.493 171 P HA -0.208 nan 4.420 nan 0.000 0.218 171 P C 1.070 178.443 177.300 0.122 0.000 1.149 171 P CA 1.543 64.513 63.100 -0.216 0.000 0.817 171 P CB 0.055 31.756 31.700 0.001 0.000 0.785 172 E N 0.717 121.022 120.200 0.175 0.000 2.153 172 E HA -0.154 4.227 4.350 0.052 0.000 0.194 172 E C 2.147 178.836 176.600 0.148 0.000 0.988 172 E CA 1.007 57.612 56.400 0.342 0.000 0.811 172 E CB -1.266 28.654 29.700 0.366 0.000 0.746 172 E HN 0.294 nan 8.360 nan 0.000 0.466 173 I N 1.135 121.696 120.570 -0.015 0.000 2.179 173 I HA -0.258 3.943 4.170 0.052 0.000 0.242 173 I C 2.710 178.825 176.117 -0.004 0.000 1.088 173 I CA 0.998 62.265 61.300 -0.054 0.000 1.357 173 I CB -0.282 37.579 38.000 -0.232 0.000 1.051 173 I HN 0.024 nan 8.210 nan 0.000 0.409 174 L N 0.123 121.328 121.223 -0.031 0.000 2.191 174 L HA -0.187 4.184 4.340 0.052 0.000 0.212 174 L C 2.069 178.963 176.870 0.039 0.000 1.103 174 L CA 1.120 55.946 54.840 -0.024 0.000 0.769 174 L CB -0.368 41.641 42.059 -0.084 0.000 0.908 174 L HN 0.299 nan 8.230 nan 0.000 0.438 175 L N -0.538 120.745 121.223 0.101 0.000 2.611 175 L HA 0.201 4.572 4.340 0.052 0.000 0.229 175 L C 1.239 178.176 176.870 0.112 0.000 1.137 175 L CA 0.411 55.340 54.840 0.148 0.000 0.901 175 L CB -0.090 42.075 42.059 0.177 0.000 1.098 175 L HN 0.437 nan 8.230 nan 0.000 0.456 176 G N -0.568 108.286 108.800 0.091 0.000 2.131 176 G HA2 -0.281 3.710 3.960 0.052 0.000 0.223 176 G HA3 -0.281 3.710 3.960 0.052 0.000 0.223 176 G C 0.281 175.229 174.900 0.079 0.000 0.990 176 G CA -0.084 45.059 45.100 0.072 0.000 0.671 176 G HN 0.310 nan 8.290 nan 0.000 0.521 177 C N 0.627 120.005 119.300 0.129 0.000 2.590 177 C HA 0.448 4.939 4.460 0.052 0.000 0.411 177 C C 2.137 177.200 174.990 0.121 0.000 1.420 177 C CA 1.041 60.152 59.018 0.156 0.000 1.643 177 C CB 0.414 28.305 27.740 0.253 0.000 2.528 177 C HN 0.610 nan 8.230 nan 0.000 0.606 178 K N 2.900 123.268 120.400 -0.053 0.000 2.166 178 K HA 0.052 4.403 4.320 0.052 0.000 0.201 178 K C -0.385 175.925 176.600 -0.484 0.000 1.052 178 K CA 1.064 57.148 56.287 -0.339 0.000 0.969 178 K CB 0.063 32.182 32.500 -0.636 0.000 0.761 178 K HN 0.799 nan 8.250 nan 0.000 0.459 179 Y N 1.353 121.638 120.300 -0.026 0.000 2.837 179 Y HA 0.193 4.774 4.550 0.052 0.000 0.356 179 Y C -0.703 175.165 175.900 -0.055 0.000 1.035 179 Y CA -1.637 56.391 58.100 -0.119 0.000 1.165 179 Y CB -0.041 38.390 38.460 -0.050 0.000 1.147 179 Y HN 0.011 nan 8.280 nan 0.000 0.628 180 Y N -0.843 119.548 120.300 0.153 0.000 2.340 180 Y HA 0.782 5.364 4.550 0.054 0.000 0.327 180 Y C 0.487 176.445 175.900 0.096 0.000 1.321 180 Y CA -1.628 56.543 58.100 0.119 0.000 1.433 180 Y CB 0.407 38.922 38.460 0.091 0.000 1.373 180 Y HN 0.240 nan 8.280 nan 0.000 0.538 181 S N -1.558 114.348 115.700 0.344 0.000 2.751 181 S HA 0.293 4.794 4.470 0.052 0.000 0.310 181 S C 0.904 175.572 174.600 0.113 0.000 1.128 181 S CA -0.209 58.087 58.200 0.161 0.000 0.931 181 S CB 0.834 64.090 63.200 0.094 0.000 1.177 181 S HN 1.006 nan 8.310 nan 0.000 0.530 182 T N -1.554 112.952 114.554 -0.080 0.000 2.869 182 T HA -0.148 4.233 4.350 0.052 0.000 0.270 182 T C 1.922 176.510 174.700 -0.186 0.000 1.082 182 T CA 1.456 63.320 62.100 -0.393 0.000 1.123 182 T CB -1.168 67.156 68.868 -0.907 0.000 0.856 182 T HN 1.038 nan 8.240 nan 0.000 0.499 183 A N 1.742 124.545 122.820 -0.030 0.000 2.076 183 A HA 0.053 4.404 4.320 0.052 0.000 0.220 183 A C 2.712 180.370 177.584 0.123 0.000 1.160 183 A CA 1.698 53.773 52.037 0.063 0.000 0.653 183 A CB -1.118 17.919 19.000 0.063 0.000 0.801 183 A HN 0.904 nan 8.150 nan 0.000 0.455 184 V N -1.983 117.991 119.914 0.101 0.000 2.407 184 V HA -0.220 3.931 4.120 0.052 0.000 0.248 184 V C 1.672 177.871 176.094 0.175 0.000 1.055 184 V CA 2.425 64.776 62.300 0.086 0.000 1.049 184 V CB -0.791 30.985 31.823 -0.078 0.000 0.662 184 V HN 0.411 nan 8.190 nan 0.000 0.455 185 D N 0.539 121.054 120.400 0.191 0.000 2.183 185 D HA -0.013 4.658 4.640 0.052 0.000 0.203 185 D C 2.222 178.633 176.300 0.186 0.000 0.969 185 D CA 1.282 55.402 54.000 0.200 0.000 0.842 185 D CB -0.064 40.913 40.800 0.295 0.000 0.957 185 D HN 0.428 nan 8.370 nan 0.000 0.484 186 I N 0.435 121.135 120.570 0.216 0.000 2.252 186 I HA -0.204 3.997 4.170 0.052 0.000 0.245 186 I C 2.399 178.626 176.117 0.183 0.000 1.102 186 I CA 0.690 62.095 61.300 0.174 0.000 1.385 186 I CB -1.109 36.990 38.000 0.166 0.000 1.064 186 I HN 0.259 nan 8.210 nan 0.000 0.414 187 W N 2.389 123.727 121.300 0.065 0.000 2.333 187 W HA -0.243 4.447 4.660 0.051 0.000 0.316 187 W C 2.580 179.169 176.519 0.116 0.000 1.215 187 W CA 2.047 59.437 57.345 0.075 0.000 1.278 187 W CB -0.456 29.037 29.460 0.055 0.000 1.154 187 W HN 0.100 nan 8.180 nan 0.000 0.486 188 S N 1.318 117.257 115.700 0.399 0.000 2.359 188 S HA -0.250 4.251 4.470 0.052 0.000 0.224 188 S C 1.728 176.409 174.600 0.135 0.000 1.035 188 S CA 1.679 60.065 58.200 0.311 0.000 1.018 188 S CB -0.945 62.384 63.200 0.214 0.000 0.876 188 S HN 0.260 nan 8.310 nan 0.000 0.448 189 L N 2.060 123.325 121.223 0.070 0.000 2.083 189 L HA 0.045 4.416 4.340 0.052 0.000 0.209 189 L C 2.259 179.171 176.870 0.070 0.000 1.083 189 L CA 1.806 56.664 54.840 0.031 0.000 0.752 189 L CB -1.329 40.735 42.059 0.007 0.000 0.899 189 L HN 0.306 nan 8.230 nan 0.000 0.433 190 G N -1.157 107.658 108.800 0.024 0.000 2.446 190 G HA2 -0.303 3.688 3.960 0.052 0.000 0.217 190 G HA3 -0.303 3.688 3.960 0.052 0.000 0.217 190 G C 1.622 176.478 174.900 -0.074 0.000 1.168 190 G CA 1.086 46.178 45.100 -0.012 0.000 0.771 190 G HN 0.531 nan 8.290 nan 0.000 0.551 191 C N 0.356 119.581 119.300 -0.126 0.000 2.413 191 C HA -0.009 4.482 4.460 0.052 0.000 0.276 191 C C 2.856 177.906 174.990 0.100 0.000 1.248 191 C CA 0.608 59.589 59.018 -0.062 0.000 1.742 191 C CB -1.052 26.774 27.740 0.143 0.000 2.017 191 C HN 0.479 nan 8.230 nan 0.000 0.481 192 I N 0.048 120.725 120.570 0.177 0.000 2.226 192 I HA -0.189 4.012 4.170 0.052 0.000 0.245 192 I C 2.461 178.680 176.117 0.170 0.000 1.100 192 I CA 1.400 62.788 61.300 0.146 0.000 1.374 192 I CB -0.571 37.434 38.000 0.009 0.000 1.057 192 I HN 0.248 nan 8.210 nan 0.000 0.413 193 F N 2.318 122.258 119.950 -0.016 0.000 2.069 193 F HA -0.280 4.276 4.527 0.049 0.000 0.298 193 F C 2.487 178.250 175.800 -0.062 0.000 1.113 193 F CA 1.444 59.432 58.000 -0.020 0.000 1.214 193 F CB -1.010 37.958 39.000 -0.054 0.000 0.978 193 F HN 0.047 nan 8.300 nan 0.000 0.474 194 A N -0.035 122.661 122.820 -0.206 0.000 1.883 194 A HA -0.282 4.069 4.320 0.052 0.000 0.217 194 A C 2.302 179.756 177.584 -0.217 0.000 1.186 194 A CA 1.940 53.750 52.037 -0.378 0.000 0.624 194 A CB -1.176 17.565 19.000 -0.432 0.000 0.822 194 A HN 0.594 nan 8.150 nan 0.000 0.444 195 E N -0.784 119.357 120.200 -0.098 0.000 2.077 195 E HA -0.186 4.195 4.350 0.052 0.000 0.193 195 E C 2.075 178.677 176.600 0.002 0.000 0.989 195 E CA 1.337 57.716 56.400 -0.036 0.000 0.800 195 E CB -0.197 29.551 29.700 0.079 0.000 0.746 195 E HN 0.663 nan 8.360 nan 0.000 0.452 196 M N -0.107 119.531 119.600 0.064 0.000 2.159 196 M HA -0.167 4.344 4.480 0.052 0.000 0.263 196 M C 2.247 178.575 176.300 0.046 0.000 1.063 196 M CA 1.022 56.378 55.300 0.094 0.000 1.110 196 M CB 0.028 32.748 32.600 0.200 0.000 1.374 196 M HN 0.103 nan 8.290 nan 0.000 0.411 197 V N -0.036 119.879 119.914 0.003 0.000 2.323 197 V HA -0.204 3.947 4.120 0.052 0.000 0.244 197 V C 2.513 178.558 176.094 -0.082 0.000 1.041 197 V CA 2.308 64.580 62.300 -0.046 0.000 1.025 197 V CB -0.966 30.765 31.823 -0.153 0.000 0.656 197 V HN 0.618 nan 8.190 nan 0.000 0.451 198 T N -3.182 111.300 114.554 -0.121 0.000 3.057 198 T HA 0.041 4.422 4.350 0.052 0.000 0.254 198 T C 1.149 175.790 174.700 -0.099 0.000 1.094 198 T CA 0.288 62.311 62.100 -0.128 0.000 1.088 198 T CB -0.107 68.652 68.868 -0.181 0.000 0.934 198 T HN 0.454 nan 8.240 nan 0.000 0.497 199 R N -0.347 120.108 120.500 -0.075 0.000 3.875 199 R HA -0.133 4.238 4.340 0.052 0.000 0.321 199 R C 0.047 176.308 176.300 -0.065 0.000 1.196 199 R CA 0.795 56.861 56.100 -0.056 0.000 0.868 199 R CB -1.757 28.511 30.300 -0.054 0.000 1.333 199 R HN 0.512 nan 8.270 nan 0.000 0.522 200 R N 0.297 120.738 120.500 -0.099 0.000 2.628 200 R HA 0.606 4.977 4.340 0.052 0.000 0.288 200 R C -0.649 175.552 176.300 -0.165 0.000 0.980 200 R CA 0.078 56.100 56.100 -0.130 0.000 0.891 200 R CB 1.461 31.663 30.300 -0.165 0.000 1.188 200 R HN 0.194 nan 8.270 nan 0.000 0.450 201 A N 3.846 126.555 122.820 -0.185 0.000 2.567 201 A HA -0.028 4.323 4.320 0.052 0.000 0.240 201 A C 0.861 178.199 177.584 -0.410 0.000 1.053 201 A CA -0.083 51.789 52.037 -0.274 0.000 0.755 201 A CB 0.152 18.824 19.000 -0.545 0.000 0.978 201 A HN 0.826 nan 8.150 nan 0.000 0.507 202 L N 2.266 123.215 121.223 -0.457 0.000 2.027 202 L HA 0.122 4.493 4.340 0.052 0.000 0.206 202 L C 0.220 176.607 176.870 -0.805 0.000 1.074 202 L CA 1.916 56.315 54.840 -0.735 0.000 0.745 202 L CB -0.246 41.225 42.059 -0.980 0.000 0.898 202 L HN 0.628 nan 8.230 nan 0.000 0.433 203 F N 0.742 120.492 119.950 -0.332 0.000 2.622 203 F HA 0.390 4.952 4.527 0.058 0.000 0.338 203 F C -2.133 173.342 175.800 -0.540 0.000 1.334 203 F CA -2.851 54.961 58.000 -0.314 0.000 1.179 203 F CB 0.204 39.130 39.000 -0.124 0.000 1.471 203 F HN 0.009 nan 8.300 nan 0.000 0.576 204 P HA 0.160 nan 4.420 nan 0.000 0.225 204 P C 0.576 177.513 177.300 -0.605 0.000 1.813 204 P CA 0.273 62.517 63.100 -1.426 0.000 1.013 204 P CB 0.388 31.271 31.700 -1.361 0.000 1.961 205 G N 1.990 110.670 108.800 -0.199 0.000 2.503 205 G HA2 0.226 4.217 3.960 0.052 0.000 0.257 205 G HA3 0.226 4.217 3.960 0.052 0.000 0.257 205 G C 0.450 175.472 174.900 0.205 0.000 1.214 205 G CA -0.429 44.685 45.100 0.023 0.000 0.839 205 G HN 0.328 nan 8.290 nan 0.000 0.559 206 D N -1.482 118.981 120.400 0.106 0.000 2.469 206 D HA 0.119 4.790 4.640 0.052 0.000 0.215 206 D C 0.689 177.012 176.300 0.039 0.000 1.154 206 D CA 0.220 54.287 54.000 0.113 0.000 0.832 206 D CB 0.203 41.065 40.800 0.103 0.000 1.008 206 D HN 0.436 nan 8.370 nan 0.000 0.506 207 S N -1.546 114.154 115.700 0.000 0.000 2.656 207 S HA 0.352 4.853 4.470 0.052 0.000 0.273 207 S C 0.560 175.115 174.600 -0.075 0.000 1.168 207 S CA -0.741 57.437 58.200 -0.037 0.000 0.817 207 S CB 1.919 65.085 63.200 -0.057 0.000 1.146 207 S HN -0.142 nan 8.310 nan 0.000 0.475 208 E N -0.281 119.863 120.200 -0.092 0.000 2.072 208 E HA -0.077 4.304 4.350 0.052 0.000 0.191 208 E C 1.581 178.043 176.600 -0.229 0.000 0.985 208 E CA 1.214 57.541 56.400 -0.122 0.000 0.801 208 E CB -0.219 29.426 29.700 -0.092 0.000 0.750 208 E HN 0.560 nan 8.360 nan 0.000 0.452 209 I N 1.446 121.841 120.570 -0.292 0.000 2.286 209 I HA -0.217 3.984 4.170 0.052 0.000 0.245 209 I C 1.868 177.599 176.117 -0.643 0.000 1.104 209 I CA 1.492 62.457 61.300 -0.560 0.000 1.397 209 I CB -0.111 37.560 38.000 -0.547 0.000 1.072 209 I HN -0.004 nan 8.210 nan 0.000 0.417 210 D N -0.671 119.522 120.400 -0.345 0.000 2.117 210 D HA -0.281 4.390 4.640 0.052 0.000 0.197 210 D C 2.155 178.345 176.300 -0.183 0.000 0.987 210 D CA 1.265 55.144 54.000 -0.201 0.000 0.829 210 D CB -0.072 40.668 40.800 -0.100 0.000 0.961 210 D HN 0.299 nan 8.370 nan 0.000 0.460 211 Q N -0.211 119.486 119.800 -0.172 0.000 2.030 211 Q HA -0.118 4.253 4.340 0.052 0.000 0.204 211 Q C 2.050 177.890 176.000 -0.267 0.000 0.986 211 Q CA 1.253 56.967 55.803 -0.148 0.000 0.843 211 Q CB -0.728 27.958 28.738 -0.085 0.000 0.904 211 Q HN 0.404 nan 8.270 nan 0.000 0.420 212 L N -0.592 120.400 121.223 -0.385 0.000 2.046 212 L HA -0.110 4.261 4.340 0.052 0.000 0.208 212 L C 1.926 178.367 176.870 -0.714 0.000 1.077 212 L CA 1.671 56.141 54.840 -0.617 0.000 0.747 212 L CB -0.616 41.006 42.059 -0.728 0.000 0.896 212 L HN 0.253 nan 8.230 nan 0.000 0.432 213 F N -0.157 119.404 119.950 -0.648 0.000 2.259 213 F HA -0.042 4.515 4.527 0.050 0.000 0.298 213 F C 2.611 178.123 175.800 -0.480 0.000 1.088 213 F CA 0.784 58.483 58.000 -0.502 0.000 1.358 213 F CB -0.982 37.881 39.000 -0.228 0.000 1.040 213 F HN 0.113 nan 8.300 nan 0.000 0.505 214 R N 0.236 120.630 120.500 -0.177 0.000 2.081 214 R HA -0.152 4.219 4.340 0.052 0.000 0.235 214 R C 2.256 178.451 176.300 -0.175 0.000 1.131 214 R CA 1.543 57.546 56.100 -0.161 0.000 0.960 214 R CB -0.566 29.686 30.300 -0.079 0.000 0.856 214 R HN 0.251 nan 8.270 nan 0.000 0.436 215 I N 0.052 120.388 120.570 -0.389 0.000 2.179 215 I HA -0.291 3.910 4.170 0.052 0.000 0.242 215 I C 1.905 178.096 176.117 0.123 0.000 1.088 215 I CA 1.202 62.177 61.300 -0.541 0.000 1.357 215 I CB -0.312 37.428 38.000 -0.433 0.000 1.051 215 I HN 0.046 nan 8.210 nan 0.000 0.409 216 F N 1.241 121.195 119.950 0.007 0.000 2.161 216 F HA -0.153 4.405 4.527 0.053 0.000 0.300 216 F C 2.662 178.480 175.800 0.031 0.000 1.089 216 F CA 1.287 59.380 58.000 0.154 0.000 1.282 216 F CB -1.099 38.053 39.000 0.253 0.000 1.010 216 F HN 0.020 nan 8.300 nan 0.000 0.485 217 R N -0.957 119.476 120.500 -0.111 0.000 2.148 217 R HA -0.068 4.303 4.340 0.052 0.000 0.223 217 R C 2.015 178.276 176.300 -0.064 0.000 1.088 217 R CA 1.584 57.472 56.100 -0.354 0.000 0.985 217 R CB -0.447 29.458 30.300 -0.658 0.000 0.880 217 R HN 0.194 nan 8.270 nan 0.000 0.451 218 T N 0.510 115.102 114.554 0.062 0.000 2.939 218 T HA 0.108 4.489 4.350 0.052 0.000 0.254 218 T C 1.548 176.357 174.700 0.181 0.000 1.041 218 T CA 0.670 62.844 62.100 0.124 0.000 1.142 218 T CB 0.222 69.259 68.868 0.282 0.000 0.874 218 T HN 0.095 nan 8.240 nan 0.000 0.452 219 L N 0.328 121.712 121.223 0.267 0.000 2.640 219 L HA 0.398 4.769 4.340 0.052 0.000 0.230 219 L C 1.020 178.128 176.870 0.397 0.000 1.123 219 L CA -0.294 54.738 54.840 0.319 0.000 0.900 219 L CB -0.066 42.141 42.059 0.245 0.000 1.146 219 L HN 0.414 nan 8.230 nan 0.000 0.484 220 G N 0.390 109.400 108.800 0.351 0.000 2.719 220 G HA2 -0.192 3.799 3.960 0.052 0.000 0.686 220 G HA3 -0.192 3.799 3.960 0.052 0.000 0.686 220 G C -0.253 174.777 174.900 0.217 0.000 1.201 220 G CA -0.857 44.419 45.100 0.293 0.000 0.768 220 G HN -0.065 nan 8.290 nan 0.000 0.629 221 T N 4.960 119.542 114.554 0.048 0.000 2.817 221 T HA 0.444 4.825 4.350 0.052 0.000 0.295 221 T C -1.305 173.154 174.700 -0.402 0.000 0.958 221 T CA 0.243 62.097 62.100 -0.409 0.000 1.157 221 T CB 0.961 69.668 68.868 -0.269 0.000 0.898 221 T HN 0.630 nan 8.240 nan 0.000 0.536 222 P HA 0.262 nan 4.420 nan 0.000 0.271 222 P C -0.823 176.315 177.300 -0.269 0.000 1.216 222 P CA -0.370 62.399 63.100 -0.551 0.000 0.776 222 P CB 0.802 32.002 31.700 -0.832 0.000 0.881 223 D N 0.168 120.481 120.400 -0.144 0.000 2.727 223 D HA 0.185 4.856 4.640 0.052 0.000 0.264 223 D C 0.812 177.055 176.300 -0.097 0.000 1.101 223 D CA -0.592 53.336 54.000 -0.119 0.000 1.122 223 D CB 0.191 40.953 40.800 -0.064 0.000 1.390 223 D HN 0.117 nan 8.370 nan 0.000 0.606 224 E N -0.552 119.585 120.200 -0.105 0.000 2.338 224 E HA -0.032 4.349 4.350 0.052 0.000 0.197 224 E C 1.942 178.540 176.600 -0.003 0.000 1.007 224 E CA 0.414 56.769 56.400 -0.076 0.000 0.849 224 E CB -0.036 29.609 29.700 -0.091 0.000 0.774 224 E HN 0.326 nan 8.360 nan 0.000 0.506 225 V N 1.081 120.999 119.914 0.007 0.000 2.283 225 V HA -0.191 3.960 4.120 0.052 0.000 0.243 225 V C 2.587 178.719 176.094 0.064 0.000 1.039 225 V CA 1.791 64.109 62.300 0.029 0.000 1.016 225 V CB -0.594 31.243 31.823 0.024 0.000 0.650 225 V HN 0.229 nan 8.190 nan 0.000 0.449 226 V N -4.496 115.474 119.914 0.094 0.000 2.951 226 V HA 0.046 4.197 4.120 0.052 0.000 0.255 226 V C 0.810 177.039 176.094 0.226 0.000 1.088 226 V CA 0.542 62.928 62.300 0.144 0.000 1.109 226 V CB -0.071 31.868 31.823 0.194 0.000 0.724 226 V HN 0.592 nan 8.190 nan 0.000 0.471 227 W N 2.655 123.947 121.300 -0.015 0.000 2.481 227 W HA 0.621 5.312 4.660 0.051 0.000 0.285 227 W C -3.366 173.125 176.519 -0.046 0.000 1.017 227 W CA -3.444 53.895 57.345 -0.009 0.000 1.499 227 W CB 0.909 30.356 29.460 -0.021 0.000 1.381 227 W HN 0.108 nan 8.180 nan 0.000 0.390 228 P HA 0.266 nan 4.420 nan 0.000 0.267 228 P C 0.859 178.195 177.300 0.060 0.000 1.209 228 P CA 2.047 65.207 63.100 0.099 0.000 0.763 228 P CB 0.940 32.695 31.700 0.092 0.000 0.816 229 G N 1.914 110.654 108.800 -0.099 0.000 2.232 229 G HA2 -0.308 3.683 3.960 0.052 0.000 0.226 229 G HA3 -0.308 3.683 3.960 0.052 0.000 0.226 229 G C 1.046 175.705 174.900 -0.401 0.000 0.996 229 G CA 0.142 45.142 45.100 -0.166 0.000 0.626 229 G HN 0.486 nan 8.290 nan 0.000 0.509 230 V N 2.154 121.656 119.914 -0.686 0.000 2.392 230 V HA -0.133 4.018 4.120 0.052 0.000 0.249 230 V C 3.034 178.584 176.094 -0.906 0.000 1.059 230 V CA 3.972 65.643 62.300 -1.048 0.000 1.051 230 V CB -0.546 30.547 31.823 -1.217 0.000 0.658 230 V HN 1.129 nan 8.190 nan 0.000 0.455 231 T N -3.975 110.037 114.554 -0.904 0.000 3.113 231 T HA -0.041 4.340 4.350 0.052 0.000 0.263 231 T C 1.705 176.102 174.700 -0.506 0.000 1.143 231 T CA 1.293 62.694 62.100 -1.166 0.000 1.090 231 T CB -0.031 68.391 68.868 -0.744 0.000 0.922 231 T HN 0.365 nan 8.240 nan 0.000 0.521 232 S N 0.248 115.738 115.700 -0.351 0.000 2.556 232 S HA 0.412 4.913 4.470 0.052 0.000 0.216 232 S C 0.756 175.294 174.600 -0.102 0.000 0.970 232 S CA -0.467 57.632 58.200 -0.168 0.000 0.912 232 S CB -0.303 62.817 63.200 -0.134 0.000 0.790 232 S HN 0.502 nan 8.310 nan 0.000 0.504 233 M N 1.986 121.511 119.600 -0.125 0.000 2.243 233 M HA 0.172 4.683 4.480 0.052 0.000 0.341 233 M C -1.592 174.729 176.300 0.034 0.000 1.130 233 M CA -1.599 53.676 55.300 -0.041 0.000 1.162 233 M CB -0.215 32.341 32.600 -0.073 0.000 1.497 233 M HN -0.142 nan 8.290 nan 0.000 0.456 234 P HA -0.207 nan 4.420 nan 0.000 0.217 234 P C 0.211 177.537 177.300 0.043 0.000 1.158 234 P CA 1.604 64.724 63.100 0.033 0.000 0.887 234 P CB 0.115 31.833 31.700 0.030 0.000 0.792 235 D N -3.625 116.821 120.400 0.076 0.000 2.424 235 D HA 0.039 4.710 4.640 0.052 0.000 0.220 235 D C 0.196 176.568 176.300 0.121 0.000 1.150 235 D CA -0.328 53.720 54.000 0.081 0.000 0.831 235 D CB -0.459 40.398 40.800 0.094 0.000 0.981 235 D HN 0.231 nan 8.370 nan 0.000 0.500 236 Y N 2.465 122.765 120.300 0.001 0.000 2.425 236 Y HA 0.107 4.688 4.550 0.051 0.000 0.331 236 Y C 0.008 175.664 175.900 -0.408 0.000 1.157 236 Y CA 0.042 58.097 58.100 -0.075 0.000 1.372 236 Y CB 0.538 38.954 38.460 -0.073 0.000 1.253 236 Y HN -0.354 nan 8.280 nan 0.000 0.536 237 K N 7.712 126.989 120.400 -1.871 0.000 2.463 237 K HA 0.254 4.605 4.320 0.052 0.000 0.255 237 K C -2.352 173.421 176.600 -1.379 0.000 0.942 237 K CA -1.935 53.550 56.287 -1.337 0.000 0.814 237 K CB 1.631 33.463 32.500 -1.114 0.000 1.122 237 K HN 0.395 nan 8.250 nan 0.000 0.425 238 P HA -0.202 nan 4.420 nan 0.000 0.218 238 P C 0.969 178.120 177.300 -0.247 0.000 1.146 238 P CA 1.363 64.339 63.100 -0.208 0.000 0.820 238 P CB 0.258 31.920 31.700 -0.064 0.000 0.778 239 S N -2.950 112.560 115.700 -0.317 0.000 2.603 239 S HA 0.036 4.537 4.470 0.052 0.000 0.220 239 S C 0.549 175.098 174.600 -0.086 0.000 0.967 239 S CA -0.338 57.755 58.200 -0.177 0.000 0.920 239 S CB -1.055 62.065 63.200 -0.134 0.000 0.773 239 S HN -0.154 nan 8.310 nan 0.000 0.529 240 F N 3.753 123.602 119.950 -0.168 0.000 2.629 240 F HA 0.314 4.873 4.527 0.055 0.000 0.377 240 F C -1.895 173.733 175.800 -0.285 0.000 1.101 240 F CA -2.497 55.436 58.000 -0.112 0.000 1.301 240 F CB -0.765 38.223 39.000 -0.019 0.000 1.062 240 F HN 0.077 nan 8.300 nan 0.000 0.583 241 P HA 0.035 nan 4.420 nan 0.000 0.268 241 P C -0.896 175.988 177.300 -0.693 0.000 1.208 241 P CA -0.073 62.576 63.100 -0.752 0.000 0.777 241 P CB 0.407 31.165 31.700 -1.570 0.000 0.875 242 K N 2.080 122.136 120.400 -0.573 0.000 2.356 242 K HA 0.211 4.562 4.320 0.052 0.000 0.243 242 K C -0.494 175.931 176.600 -0.291 0.000 1.072 242 K CA -0.333 55.760 56.287 -0.322 0.000 1.014 242 K CB 0.468 32.862 32.500 -0.176 0.000 1.523 242 K HN 0.468 nan 8.250 nan 0.000 0.455 243 W N 1.066 122.336 121.300 -0.049 0.000 2.283 243 W HA 0.415 5.111 4.660 0.059 0.000 0.341 243 W C 0.461 176.984 176.519 0.006 0.000 1.206 243 W CA -1.024 56.313 57.345 -0.015 0.000 1.294 243 W CB 1.009 30.474 29.460 0.009 0.000 1.154 243 W HN 0.387 nan 8.180 nan 0.000 0.613 244 A N 2.467 125.451 122.820 0.274 0.000 2.303 244 A HA 0.495 4.846 4.320 0.052 0.000 0.317 244 A C 0.123 177.818 177.584 0.185 0.000 1.149 244 A CA -0.767 51.376 52.037 0.177 0.000 0.822 244 A CB 0.596 19.672 19.000 0.127 0.000 1.131 244 A HN 0.663 nan 8.150 nan 0.000 0.493 245 R N 1.255 121.857 120.500 0.170 0.000 2.570 245 R HA 0.086 4.457 4.340 0.052 0.000 0.277 245 R C -0.361 176.024 176.300 0.141 0.000 1.039 245 R CA -0.139 56.071 56.100 0.183 0.000 1.065 245 R CB 0.341 30.759 30.300 0.197 0.000 0.964 245 R HN 0.740 nan 8.270 nan 0.000 0.428 246 Q N 1.955 121.830 119.800 0.125 0.000 2.354 246 Q HA 0.032 4.403 4.340 0.052 0.000 0.244 246 Q C -0.794 175.263 176.000 0.095 0.000 0.969 246 Q CA -0.081 55.767 55.803 0.076 0.000 0.885 246 Q CB 0.959 29.709 28.738 0.019 0.000 1.241 246 Q HN 0.581 nan 8.270 nan 0.000 0.461 247 D N 0.935 121.373 120.400 0.064 0.000 2.487 247 D HA -0.110 4.561 4.640 0.052 0.000 0.243 247 D C 0.454 176.795 176.300 0.068 0.000 1.154 247 D CA 0.353 54.398 54.000 0.076 0.000 0.876 247 D CB 0.268 41.091 40.800 0.038 0.000 1.161 247 D HN 0.424 nan 8.370 nan 0.000 0.478 248 F N 1.996 121.924 119.950 -0.036 0.000 2.325 248 F HA -0.149 4.412 4.527 0.057 0.000 0.299 248 F C 2.555 178.300 175.800 -0.091 0.000 1.090 248 F CA 1.285 59.244 58.000 -0.069 0.000 1.392 248 F CB 0.049 39.005 39.000 -0.074 0.000 1.053 248 F HN 0.453 nan 8.300 nan 0.000 0.521 249 S N -0.841 114.895 115.700 0.060 0.000 2.474 249 S HA -0.179 4.323 4.470 0.052 0.000 0.235 249 S C 2.029 176.581 174.600 -0.081 0.000 0.997 249 S CA 0.755 58.949 58.200 -0.011 0.000 0.949 249 S CB -0.499 62.708 63.200 0.010 0.000 0.766 249 S HN 0.414 nan 8.310 nan 0.000 0.517 250 K N 0.767 121.109 120.400 -0.097 0.000 2.228 250 K HA 0.088 4.439 4.320 0.052 0.000 0.202 250 K C 1.637 178.119 176.600 -0.196 0.000 1.051 250 K CA 0.875 57.090 56.287 -0.120 0.000 0.960 250 K CB -0.057 32.390 32.500 -0.089 0.000 0.743 250 K HN 0.363 nan 8.250 nan 0.000 0.458 251 V N 0.644 120.376 119.914 -0.304 0.000 2.446 251 V HA -0.106 4.045 4.120 0.052 0.000 0.244 251 V C 1.444 177.290 176.094 -0.413 0.000 1.039 251 V CA 1.241 63.285 62.300 -0.426 0.000 1.045 251 V CB 0.681 32.077 31.823 -0.710 0.000 0.681 251 V HN 0.249 nan 8.190 nan 0.000 0.459 252 V N -1.988 117.693 119.914 -0.389 0.000 2.778 252 V HA 0.433 4.584 4.120 0.052 0.000 0.356 252 V C -2.568 173.393 176.094 -0.223 0.000 1.283 252 V CA -1.846 60.255 62.300 -0.332 0.000 1.247 252 V CB -0.058 31.515 31.823 -0.416 0.000 1.408 252 V HN 0.304 nan 8.190 nan 0.000 0.620 253 P HA 0.294 nan 4.420 nan 0.000 0.268 253 P C -2.405 174.827 177.300 -0.112 0.000 1.204 253 P CA -0.652 62.377 63.100 -0.118 0.000 0.768 253 P CB 0.748 32.389 31.700 -0.098 0.000 0.842 254 P HA 0.222 nan 4.420 nan 0.000 0.263 254 P C -0.235 177.037 177.300 -0.047 0.000 1.821 254 P CA -0.717 62.348 63.100 -0.059 0.000 1.186 254 P CB 0.132 31.809 31.700 -0.039 0.000 1.623 255 L N 2.466 123.641 121.223 -0.080 0.000 2.540 255 L HA 0.060 4.431 4.340 0.052 0.000 0.276 255 L C 0.516 177.372 176.870 -0.024 0.000 1.212 255 L CA 0.398 55.197 54.840 -0.068 0.000 0.893 255 L CB -0.282 41.665 42.059 -0.188 0.000 1.138 255 L HN 0.135 nan 8.230 nan 0.000 0.491 256 D N 1.903 122.326 120.400 0.039 0.000 2.371 256 D HA 0.005 4.676 4.640 0.052 0.000 0.242 256 D C 0.846 177.173 176.300 0.045 0.000 1.218 256 D CA -0.230 53.804 54.000 0.056 0.000 0.945 256 D CB 0.461 41.322 40.800 0.102 0.000 1.137 256 D HN 0.598 nan 8.370 nan 0.000 0.464 257 E N -0.425 119.804 120.200 0.049 0.000 2.097 257 E HA -0.223 4.158 4.350 0.052 0.000 0.196 257 E C 1.194 177.834 176.600 0.068 0.000 1.000 257 E CA 1.627 58.053 56.400 0.044 0.000 0.804 257 E CB -0.157 29.568 29.700 0.041 0.000 0.740 257 E HN 0.471 nan 8.360 nan 0.000 0.454 258 D N -1.103 119.379 120.400 0.137 0.000 2.097 258 D HA -0.107 4.564 4.640 0.052 0.000 0.195 258 D C 1.880 178.223 176.300 0.072 0.000 0.989 258 D CA 1.435 55.585 54.000 0.250 0.000 0.827 258 D CB -0.631 40.397 40.800 0.380 0.000 0.966 258 D HN 0.365 nan 8.370 nan 0.000 0.456 259 G N 0.969 109.709 108.800 -0.100 0.000 2.421 259 G HA2 -0.262 3.729 3.960 0.052 0.000 0.216 259 G HA3 -0.262 3.729 3.960 0.052 0.000 0.216 259 G C 1.718 176.394 174.900 -0.375 0.000 1.171 259 G CA 0.330 45.053 45.100 -0.627 0.000 0.775 259 G HN 0.215 nan 8.290 nan 0.000 0.543 260 R N 0.354 120.740 120.500 -0.190 0.000 2.092 260 R HA -0.030 4.341 4.340 0.052 0.000 0.231 260 R C 2.898 179.113 176.300 -0.141 0.000 1.119 260 R CA 1.306 57.352 56.100 -0.091 0.000 0.970 260 R CB -0.556 29.758 30.300 0.023 0.000 0.864 260 R HN 0.430 nan 8.270 nan 0.000 0.440 261 S N 1.336 116.967 115.700 -0.116 0.000 2.348 261 S HA -0.148 4.353 4.470 0.052 0.000 0.221 261 S C 1.985 176.468 174.600 -0.194 0.000 1.033 261 S CA 1.156 59.298 58.200 -0.097 0.000 1.010 261 S CB -0.193 63.066 63.200 0.098 0.000 0.891 261 S HN 0.243 nan 8.310 nan 0.000 0.442 262 L N 1.428 122.404 121.223 -0.412 0.000 2.012 262 L HA 0.032 4.403 4.340 0.052 0.000 0.210 262 L C 2.252 178.965 176.870 -0.262 0.000 1.073 262 L CA 1.959 56.444 54.840 -0.592 0.000 0.748 262 L CB -1.046 40.463 42.059 -0.917 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.431 263 L N -0.318 120.800 121.223 -0.175 0.000 2.013 263 L HA -0.233 4.138 4.340 0.052 0.000 0.212 263 L C 2.808 179.567 176.870 -0.184 0.000 1.073 263 L CA 2.345 57.118 54.840 -0.111 0.000 0.753 263 L CB -1.091 40.850 42.059 -0.196 0.000 0.890 263 L HN 0.646 nan 8.230 nan 0.000 0.432 264 S N -1.377 114.102 115.700 -0.369 0.000 2.383 264 S HA -0.287 4.214 4.470 0.052 0.000 0.229 264 S C 1.871 176.063 174.600 -0.680 0.000 1.030 264 S CA 1.466 59.255 58.200 -0.685 0.000 1.002 264 S CB -0.767 61.819 63.200 -1.024 0.000 0.829 264 S HN 0.721 nan 8.310 nan 0.000 0.467 265 Q N 0.223 119.724 119.800 -0.497 0.000 2.230 265 Q HA 0.141 4.512 4.340 0.052 0.000 0.202 265 Q C 2.187 178.049 176.000 -0.230 0.000 0.963 265 Q CA 1.282 56.828 55.803 -0.429 0.000 0.866 265 Q CB -0.320 28.358 28.738 -0.100 0.000 0.931 265 Q HN 0.648 nan 8.270 nan 0.000 0.452 266 M N -0.167 119.329 119.600 -0.173 0.000 2.419 266 M HA -0.033 4.478 4.480 0.052 0.000 0.264 266 M C 1.117 177.350 176.300 -0.112 0.000 1.082 266 M CA 0.966 56.221 55.300 -0.076 0.000 1.119 266 M CB 0.372 32.948 32.600 -0.040 0.000 1.398 266 M HN 0.124 nan 8.290 nan 0.000 0.453 267 L N -0.846 120.236 121.223 -0.235 0.000 2.872 267 L HA 0.182 4.553 4.340 0.052 0.000 0.245 267 L C 0.012 176.849 176.870 -0.055 0.000 1.211 267 L CA -0.501 54.154 54.840 -0.307 0.000 1.013 267 L CB -0.407 41.400 42.059 -0.420 0.000 1.326 267 L HN 0.148 nan 8.230 nan 0.000 0.525 268 H N -0.625 118.456 119.070 0.018 0.000 3.001 268 H HA -0.048 4.540 4.556 0.053 0.000 0.334 268 H C 0.599 175.943 175.328 0.026 0.000 1.034 268 H CA 0.557 56.612 56.048 0.011 0.000 1.420 268 H CB 0.792 30.552 29.762 -0.004 0.000 1.405 268 H HN 0.041 nan 8.280 nan 0.000 0.593 269 Y N 0.673 121.056 120.300 0.138 0.000 2.114 269 Y HA -0.195 4.387 4.550 0.053 0.000 0.284 269 Y C 1.436 176.768 175.900 -0.946 0.000 1.143 269 Y CA 1.555 59.518 58.100 -0.227 0.000 1.135 269 Y CB -0.065 38.403 38.460 0.013 0.000 0.980 269 Y HN 0.577 nan 8.280 nan 0.000 0.499 270 D N 0.680 120.740 120.400 -0.566 0.000 2.363 270 D HA 0.002 4.673 4.640 0.052 0.000 0.263 270 D C -1.941 174.128 176.300 -0.386 0.000 1.258 270 D CA -1.690 51.854 54.000 -0.760 0.000 0.907 270 D CB 1.150 41.794 40.800 -0.261 0.000 1.107 270 D HN 0.049 nan 8.370 nan 0.000 0.495 271 P HA -0.114 nan 4.420 nan 0.000 0.218 271 P C 0.827 178.115 177.300 -0.021 0.000 1.148 271 P CA 0.857 63.895 63.100 -0.103 0.000 0.822 271 P CB 0.274 31.966 31.700 -0.014 0.000 0.784 272 N N -0.953 117.735 118.700 -0.019 0.000 2.457 272 N HA -0.049 4.722 4.740 0.052 0.000 0.180 272 N C 1.233 176.743 175.510 0.001 0.000 1.050 272 N CA 0.821 53.878 53.050 0.011 0.000 0.906 272 N CB 0.010 38.516 38.487 0.031 0.000 0.968 272 N HN 0.199 nan 8.380 nan 0.000 0.445 273 K N 0.631 121.013 120.400 -0.030 0.000 2.354 273 K HA 0.099 4.450 4.320 0.052 0.000 0.194 273 K C 0.700 177.335 176.600 0.060 0.000 1.045 273 K CA -0.177 56.080 56.287 -0.049 0.000 1.026 273 K CB 0.516 32.901 32.500 -0.192 0.000 0.866 273 K HN 0.081 nan 8.250 nan 0.000 0.530 274 R N 1.865 122.427 120.500 0.104 0.000 2.538 274 R HA 0.048 4.419 4.340 0.052 0.000 0.282 274 R C 0.184 176.568 176.300 0.140 0.000 1.009 274 R CA -0.005 56.200 56.100 0.176 0.000 1.063 274 R CB 0.054 30.435 30.300 0.136 0.000 0.945 274 R HN 0.069 nan 8.270 nan 0.000 0.414 275 I N 3.459 124.117 120.570 0.147 0.000 2.815 275 I HA -0.095 4.106 4.170 0.052 0.000 0.291 275 I C 0.371 176.553 176.117 0.109 0.000 1.209 275 I CA 0.548 61.921 61.300 0.121 0.000 1.431 275 I CB 0.727 38.794 38.000 0.112 0.000 1.351 275 I HN 0.820 nan 8.210 nan 0.000 0.585 276 S N 5.749 121.511 115.700 0.102 0.000 2.632 276 S HA 0.402 4.903 4.470 0.052 0.000 0.267 276 S C 1.047 175.714 174.600 0.112 0.000 1.276 276 S CA -0.208 58.056 58.200 0.106 0.000 0.998 276 S CB 1.638 64.891 63.200 0.088 0.000 0.953 276 S HN 0.815 nan 8.310 nan 0.000 0.547 277 A N 1.627 124.526 122.820 0.131 0.000 1.902 277 A HA -0.096 4.255 4.320 0.052 0.000 0.217 277 A C 2.126 179.728 177.584 0.030 0.000 1.181 277 A CA 2.022 54.100 52.037 0.068 0.000 0.623 277 A CB -1.096 17.923 19.000 0.032 0.000 0.818 277 A HN 0.903 nan 8.150 nan 0.000 0.443 278 K N 0.042 120.468 120.400 0.044 0.000 2.032 278 K HA -0.062 4.289 4.320 0.052 0.000 0.209 278 K C 1.996 178.632 176.600 0.059 0.000 1.048 278 K CA 1.775 58.080 56.287 0.030 0.000 0.927 278 K CB -0.519 32.004 32.500 0.039 0.000 0.712 278 K HN 0.350 nan 8.250 nan 0.000 0.441 279 A N 0.240 123.111 122.820 0.086 0.000 1.930 279 A HA 0.031 4.382 4.320 0.052 0.000 0.217 279 A C 2.313 179.999 177.584 0.171 0.000 1.175 279 A CA 1.690 53.797 52.037 0.116 0.000 0.627 279 A CB -0.901 18.165 19.000 0.110 0.000 0.815 279 A HN 0.417 nan 8.150 nan 0.000 0.443 280 A N -0.063 122.859 122.820 0.170 0.000 1.933 280 A HA -0.062 4.289 4.320 0.052 0.000 0.218 280 A C 2.062 179.868 177.584 0.370 0.000 1.175 280 A CA 1.459 53.649 52.037 0.254 0.000 0.628 280 A CB -0.609 18.504 19.000 0.187 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 L N -1.102 120.222 121.223 0.168 0.000 2.265 281 L HA -0.141 4.230 4.340 0.052 0.000 0.215 281 L C 2.576 179.648 176.870 0.336 0.000 1.117 281 L CA 0.875 55.773 54.840 0.097 0.000 0.782 281 L CB -0.270 41.697 42.059 -0.154 0.000 0.914 281 L HN 0.425 nan 8.230 nan 0.000 0.441 282 A N -2.368 120.625 122.820 0.289 0.000 2.275 282 A HA -0.016 4.335 4.320 0.052 0.000 0.212 282 A C 0.826 178.581 177.584 0.285 0.000 1.201 282 A CA -0.219 51.971 52.037 0.256 0.000 0.843 282 A CB -0.586 18.508 19.000 0.157 0.000 0.873 282 A HN 0.294 nan 8.150 nan 0.000 0.492 283 H N 0.773 120.031 119.070 0.314 0.000 2.815 283 H HA 0.098 4.687 4.556 0.054 0.000 0.350 283 H C -1.772 173.677 175.328 0.202 0.000 1.080 283 H CA -1.112 55.076 56.048 0.232 0.000 1.433 283 H CB 1.184 31.078 29.762 0.220 0.000 1.432 283 H HN 0.008 nan 8.280 nan 0.000 0.592 284 P HA -0.187 nan 4.420 nan 0.000 0.220 284 P C 1.368 178.747 177.300 0.132 0.000 1.144 284 P CA 0.861 63.934 63.100 -0.044 0.000 0.800 284 P CB -0.206 31.393 31.700 -0.168 0.000 0.772 285 F N -0.526 119.537 119.950 0.188 0.000 2.192 285 F HA -0.170 4.387 4.527 0.050 0.000 0.301 285 F C 1.358 176.978 175.800 -0.299 0.000 1.079 285 F CA 1.417 59.347 58.000 -0.115 0.000 1.303 285 F CB -0.631 38.140 39.000 -0.382 0.000 1.024 285 F HN -0.162 nan 8.300 nan 0.000 0.494 286 F N -0.393 119.620 119.950 0.105 0.000 2.692 286 F HA 0.137 4.694 4.527 0.049 0.000 0.303 286 F C 2.000 177.703 175.800 -0.161 0.000 1.114 286 F CA -0.069 57.867 58.000 -0.107 0.000 1.361 286 F CB -0.892 38.157 39.000 0.083 0.000 1.063 286 F HN -0.066 nan 8.300 nan 0.000 0.550 287 Q N 1.300 121.106 119.800 0.011 0.000 2.096 287 Q HA -0.191 4.180 4.340 0.052 0.000 0.204 287 Q C 1.325 177.278 176.000 -0.078 0.000 0.982 287 Q CA 1.976 57.767 55.803 -0.020 0.000 0.850 287 Q CB -0.245 28.481 28.738 -0.020 0.000 0.901 287 Q HN 0.421 nan 8.270 nan 0.000 0.422 288 D N -1.191 119.134 120.400 -0.126 0.000 2.491 288 D HA 0.040 4.711 4.640 0.052 0.000 0.228 288 D C -0.185 176.009 176.300 -0.176 0.000 1.183 288 D CA -0.310 53.609 54.000 -0.135 0.000 0.827 288 D CB -0.441 40.285 40.800 -0.123 0.000 0.989 288 D HN 0.055 nan 8.370 nan 0.000 0.494 289 V N 1.376 121.159 119.914 -0.219 0.000 2.655 289 V HA 0.355 4.506 4.120 0.052 0.000 0.300 289 V C 0.366 176.317 176.094 -0.238 0.000 1.044 289 V CA 0.759 62.894 62.300 -0.274 0.000 1.095 289 V CB 0.762 32.290 31.823 -0.491 0.000 0.952 289 V HN 0.619 nan 8.190 nan 0.000 0.485 290 T N 3.276 117.721 114.554 -0.181 0.000 2.804 290 T HA 0.475 4.856 4.350 0.052 0.000 0.290 290 T C -0.604 174.036 174.700 -0.100 0.000 1.099 290 T CA -0.901 61.122 62.100 -0.128 0.000 1.011 290 T CB 1.634 70.445 68.868 -0.096 0.000 1.291 290 T HN 0.633 nan 8.240 nan 0.000 0.523 291 K N 1.975 122.336 120.400 -0.065 0.000 2.499 291 K HA 0.431 4.782 4.320 0.052 0.000 0.215 291 K C -2.554 174.021 176.600 -0.042 0.000 1.041 291 K CA -1.752 54.512 56.287 -0.039 0.000 1.031 291 K CB 0.197 32.692 32.500 -0.008 0.000 1.479 291 K HN 0.407 nan 8.250 nan 0.000 0.518 292 P HA 0.011 nan 4.420 nan 0.000 0.272 292 P C -0.699 176.575 177.300 -0.044 0.000 1.230 292 P CA -0.670 62.397 63.100 -0.054 0.000 0.788 292 P CB 0.795 32.452 31.700 -0.071 0.000 0.949 293 V N -0.731 119.172 119.914 -0.019 0.000 2.481 293 V HA 0.601 4.752 4.120 0.052 0.000 0.286 293 V C -2.108 173.995 176.094 0.015 0.000 1.042 293 V CA -1.949 60.349 62.300 -0.003 0.000 0.928 293 V CB 0.617 32.446 31.823 0.009 0.000 0.986 293 V HN 0.478 nan 8.190 nan 0.000 0.462 294 P HA 0.291 nan 4.420 nan 0.000 0.279 294 P C -1.212 176.169 177.300 0.134 0.000 1.252 294 P CA -0.181 62.953 63.100 0.056 0.000 0.811 294 P CB 0.686 32.294 31.700 -0.154 0.000 1.035 295 H N 1.484 120.630 119.070 0.128 0.000 2.741 295 H HA 0.393 4.981 4.556 0.052 0.000 0.282 295 H C -0.719 174.702 175.328 0.155 0.000 1.122 295 H CA -0.287 55.826 56.048 0.109 0.000 1.293 295 H CB -0.692 29.131 29.762 0.101 0.000 1.415 295 H HN 0.185 nan 8.280 nan 0.000 0.472 296 L N 5.006 126.122 121.223 -0.177 0.000 2.282 296 L HA 0.413 4.784 4.340 0.052 0.000 0.288 296 L C 0.160 176.873 176.870 -0.261 0.000 1.033 296 L CA -1.057 53.685 54.840 -0.162 0.000 0.807 296 L CB 1.237 43.223 42.059 -0.121 0.000 1.209 296 L HN 0.456 nan 8.230 nan 0.000 0.423 297 R N 3.841 124.230 120.500 -0.184 0.000 2.229 297 R HA 0.629 5.000 4.340 0.052 0.000 0.332 297 R C -1.121 175.161 176.300 -0.030 0.000 0.989 297 R CA -0.106 55.922 56.100 -0.119 0.000 0.842 297 R CB 0.413 30.660 30.300 -0.088 0.000 1.119 297 R HN 0.540 nan 8.270 nan 0.000 0.456 298 L N 0.000 121.213 121.223 -0.016 0.000 2.949 298 L HA 0.000 4.371 4.340 0.052 0.000 0.249 298 L CA 0.000 54.860 54.840 0.033 0.000 0.813 298 L CB 0.000 42.073 42.059 0.023 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502