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 3bfg_1_C DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.106 176.094 0.020 0.000 1.182 26 V CA 0.000 62.309 62.300 0.015 0.000 1.235 26 V CB 0.000 31.832 31.823 0.014 0.000 1.184 27 Q N 1.443 121.255 119.800 0.020 0.000 2.352 27 Q HA 0.090 4.427 4.340 -0.005 0.000 0.212 27 Q C 1.411 177.427 176.000 0.026 0.000 0.888 27 Q CA 0.812 56.630 55.803 0.026 0.000 0.934 27 Q CB 0.474 29.226 28.738 0.023 0.000 1.093 27 Q HN 0.956 nan 8.270 nan 0.000 0.523 28 Q N -0.589 119.222 119.800 0.018 0.000 2.224 28 Q HA -0.079 4.258 4.340 -0.005 0.000 0.203 28 Q C 1.868 177.873 176.000 0.010 0.000 0.970 28 Q CA 1.183 56.993 55.803 0.013 0.000 0.865 28 Q CB -0.060 28.683 28.738 0.008 0.000 0.922 28 Q HN 0.153 nan 8.270 nan 0.000 0.445 29 V N 0.557 120.478 119.914 0.012 0.000 2.427 29 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 29 V C 2.166 178.266 176.094 0.010 0.000 1.051 29 V CA 1.523 63.826 62.300 0.005 0.000 1.048 29 V CB -0.417 31.413 31.823 0.011 0.000 0.666 29 V HN 0.372 nan 8.190 nan 0.000 0.456 30 Q N 0.696 120.522 119.800 0.043 0.000 2.079 30 Q HA -0.197 4.140 4.340 -0.005 0.000 0.200 30 Q C 2.351 178.397 176.000 0.077 0.000 0.974 30 Q CA 1.866 57.724 55.803 0.092 0.000 0.840 30 Q CB -0.374 28.430 28.738 0.111 0.000 0.898 30 Q HN 0.834 nan 8.270 nan 0.000 0.430 31 K N 0.387 120.816 120.400 0.048 0.000 2.148 31 K HA -0.075 4.242 4.320 -0.005 0.000 0.204 31 K C 1.853 178.455 176.600 0.004 0.000 1.050 31 K CA 0.988 57.298 56.287 0.039 0.000 0.942 31 K CB -0.110 32.407 32.500 0.029 0.000 0.724 31 K HN -0.022 nan 8.250 nan 0.000 0.446 32 K N 0.980 121.369 120.400 -0.019 0.000 2.097 32 K HA -0.004 4.313 4.320 -0.005 0.000 0.205 32 K C 2.184 178.723 176.600 -0.101 0.000 1.050 32 K CA 1.178 57.436 56.287 -0.047 0.000 0.938 32 K CB -0.158 32.315 32.500 -0.045 0.000 0.718 32 K HN 0.133 nan 8.250 nan 0.000 0.442 33 L N 0.387 121.514 121.223 -0.161 0.000 2.056 33 L HA -0.146 4.191 4.340 -0.005 0.000 0.207 33 L C 2.579 179.206 176.870 -0.406 0.000 1.078 33 L CA 0.988 55.605 54.840 -0.372 0.000 0.749 33 L CB -0.540 41.164 42.059 -0.591 0.000 0.901 33 L HN 0.195 nan 8.230 nan 0.000 0.433 34 A N 0.098 122.815 122.820 -0.171 0.000 1.902 34 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 34 A C 2.531 180.125 177.584 0.017 0.000 1.181 34 A CA 1.710 53.774 52.037 0.044 0.000 0.623 34 A CB -0.664 18.437 19.000 0.168 0.000 0.818 34 A HN 0.396 nan 8.150 nan 0.000 0.443 35 A N -0.385 122.428 122.820 -0.012 0.000 1.902 35 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 35 A C 2.148 179.719 177.584 -0.022 0.000 1.181 35 A CA 1.756 53.789 52.037 -0.006 0.000 0.623 35 A CB -0.652 18.340 19.000 -0.013 0.000 0.818 35 A HN 0.792 nan 8.150 nan 0.000 0.443 36 L N 0.190 121.373 121.223 -0.066 0.000 2.017 36 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 36 L C 2.261 179.102 176.870 -0.047 0.000 1.073 36 L CA 2.830 57.621 54.840 -0.082 0.000 0.745 36 L CB -0.764 41.212 42.059 -0.138 0.000 0.894 36 L HN 0.611 nan 8.230 nan 0.000 0.432 37 E N -0.248 119.934 120.200 -0.030 0.000 2.038 37 E HA -0.336 4.011 4.350 -0.005 0.000 0.195 37 E C 2.314 178.997 176.600 0.139 0.000 1.000 37 E CA 1.788 58.250 56.400 0.104 0.000 0.803 37 E CB -0.250 29.552 29.700 0.169 0.000 0.750 37 E HN 0.553 nan 8.360 nan 0.000 0.448 38 K N 0.138 120.597 120.400 0.099 0.000 2.063 38 K HA -0.244 4.074 4.320 -0.005 0.000 0.208 38 K C 2.258 178.904 176.600 0.077 0.000 1.048 38 K CA 1.924 58.265 56.287 0.091 0.000 0.928 38 K CB -0.032 32.510 32.500 0.069 0.000 0.713 38 K HN 0.202 nan 8.250 nan 0.000 0.442 39 Q N -0.087 119.743 119.800 0.050 0.000 2.226 39 Q HA -0.115 4.222 4.340 -0.005 0.000 0.204 39 Q C 2.083 178.115 176.000 0.053 0.000 0.975 39 Q CA 1.713 57.537 55.803 0.035 0.000 0.866 39 Q CB 0.068 28.808 28.738 0.004 0.000 0.915 39 Q HN 0.466 nan 8.270 nan 0.000 0.440 40 S N -1.297 114.451 115.700 0.080 0.000 2.461 40 S HA 0.073 4.540 4.470 -0.005 0.000 0.228 40 S C 1.603 176.356 174.600 0.253 0.000 1.005 40 S CA 0.566 58.850 58.200 0.140 0.000 0.942 40 S CB 0.178 63.437 63.200 0.097 0.000 0.776 40 S HN 0.509 nan 8.310 nan 0.000 0.514 41 G N 0.312 109.235 108.800 0.206 0.000 2.162 41 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.260 41 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.260 41 G C 0.404 175.412 174.900 0.179 0.000 0.976 41 G CA 0.246 45.446 45.100 0.167 0.000 0.655 41 G HN 1.148 nan 8.290 nan 0.000 0.533 42 G N -1.213 107.761 108.800 0.290 0.000 3.217 42 G HA2 0.709 4.666 3.960 -0.005 0.000 0.213 42 G HA3 0.709 4.666 3.960 -0.005 0.000 0.213 42 G C -0.447 174.522 174.900 0.114 0.000 1.294 42 G CA -0.359 44.769 45.100 0.046 0.000 0.987 42 G HN 0.549 nan 8.290 nan 0.000 0.584 43 R N -0.476 119.988 120.500 -0.060 0.000 2.393 43 R HA 0.566 4.903 4.340 -0.005 0.000 0.315 43 R C -1.580 174.996 176.300 0.459 0.000 0.952 43 R CA -0.607 55.612 56.100 0.198 0.000 0.842 43 R CB 1.265 31.619 30.300 0.090 0.000 1.163 43 R HN 0.340 nan 8.270 nan 0.000 0.450 44 L N 3.444 125.021 121.223 0.589 0.000 2.307 44 L HA 0.699 5.036 4.340 -0.005 0.000 0.284 44 L C -0.635 176.560 176.870 0.542 0.000 1.023 44 L CA -0.021 55.161 54.840 0.570 0.000 0.810 44 L CB 2.004 44.278 42.059 0.360 0.000 1.231 44 L HN 0.733 nan 8.230 nan 0.000 0.423 45 G N 4.520 113.421 108.800 0.168 0.000 2.626 45 G HA2 0.627 4.584 3.960 -0.005 0.000 0.304 45 G HA3 0.627 4.584 3.960 -0.005 0.000 0.304 45 G C -1.836 173.032 174.900 -0.053 0.000 1.385 45 G CA -0.374 44.746 45.100 0.033 0.000 0.957 45 G HN 0.523 nan 8.290 nan 0.000 0.504 46 V N 0.849 120.811 119.914 0.079 0.000 2.709 46 V HA 0.861 4.978 4.120 -0.005 0.000 0.308 46 V C -0.133 175.961 176.094 -0.001 0.000 1.062 46 V CA -0.776 61.521 62.300 -0.004 0.000 0.901 46 V CB 1.888 33.724 31.823 0.022 0.000 1.003 46 V HN 1.228 nan 8.190 nan 0.000 0.425 47 A N 4.552 127.330 122.820 -0.070 0.000 2.446 47 A HA 0.822 5.139 4.320 -0.005 0.000 0.282 47 A C -1.527 176.016 177.584 -0.069 0.000 1.102 47 A CA -0.368 51.635 52.037 -0.056 0.000 0.737 47 A CB 1.229 20.183 19.000 -0.077 0.000 1.212 47 A HN 0.900 nan 8.150 nan 0.000 0.434 48 L N 3.752 124.948 121.223 -0.045 0.000 2.325 48 L HA 0.764 5.101 4.340 -0.005 0.000 0.281 48 L C -1.186 175.653 176.870 -0.052 0.000 1.004 48 L CA -0.305 54.504 54.840 -0.053 0.000 0.823 48 L CB 1.043 43.081 42.059 -0.036 0.000 1.236 48 L HN 0.585 nan 8.230 nan 0.000 0.415 49 I N 4.837 125.365 120.570 -0.071 0.000 2.362 49 I HA 0.356 4.523 4.170 -0.005 0.000 0.289 49 I C -0.405 175.659 176.117 -0.089 0.000 0.994 49 I CA -0.584 60.674 61.300 -0.071 0.000 1.158 49 I CB 1.526 39.482 38.000 -0.074 0.000 1.315 49 I HN 0.578 nan 8.210 nan 0.000 0.451 50 N N 4.489 123.144 118.700 -0.076 0.000 2.462 50 N HA 0.076 4.813 4.740 -0.005 0.000 0.242 50 N C 1.036 176.493 175.510 -0.087 0.000 1.010 50 N CA -0.227 52.770 53.050 -0.089 0.000 0.939 50 N CB 1.239 39.686 38.487 -0.067 0.000 1.127 50 N HN 0.712 nan 8.380 nan 0.000 0.509 51 T N 0.523 115.011 114.554 -0.111 0.000 3.155 51 T HA -0.019 4.328 4.350 -0.005 0.000 0.264 51 T C 1.578 176.235 174.700 -0.071 0.000 1.160 51 T CA 0.810 62.855 62.100 -0.092 0.000 1.075 51 T CB -0.028 68.774 68.868 -0.110 0.000 0.921 51 T HN 0.373 nan 8.240 nan 0.000 0.533 52 A N 2.769 125.545 122.820 -0.073 0.000 1.898 52 A HA 0.014 4.331 4.320 -0.005 0.000 0.216 52 A C 1.918 179.478 177.584 -0.040 0.000 1.181 52 A CA 1.526 53.530 52.037 -0.055 0.000 0.620 52 A CB -0.329 18.636 19.000 -0.058 0.000 0.819 52 A HN 0.748 nan 8.150 nan 0.000 0.442 53 D N -4.296 116.081 120.400 -0.039 0.000 2.539 53 D HA 0.091 4.728 4.640 -0.005 0.000 0.232 53 D C 0.108 176.391 176.300 -0.029 0.000 1.256 53 D CA 0.049 54.031 54.000 -0.029 0.000 0.810 53 D CB -0.448 40.338 40.800 -0.024 0.000 1.090 53 D HN 0.169 nan 8.370 nan 0.000 0.519 54 N N 0.185 118.862 118.700 -0.037 0.000 2.800 54 N HA -0.167 4.571 4.740 -0.005 0.000 0.250 54 N C -0.359 175.133 175.510 -0.030 0.000 1.078 54 N CA 1.157 54.186 53.050 -0.035 0.000 0.804 54 N CB -1.849 36.621 38.487 -0.029 0.000 1.135 54 N HN 0.606 nan 8.380 nan 0.000 0.565 55 S N -0.223 115.459 115.700 -0.029 0.000 2.600 55 S HA 0.464 4.931 4.470 -0.005 0.000 0.265 55 S C 0.220 174.806 174.600 -0.024 0.000 1.325 55 S CA -0.272 57.915 58.200 -0.022 0.000 1.002 55 S CB 1.822 65.011 63.200 -0.018 0.000 0.921 55 S HN 0.232 nan 8.310 nan 0.000 0.554 56 Q N 0.121 119.912 119.800 -0.016 0.000 2.389 56 Q HA 0.712 5.049 4.340 -0.005 0.000 0.277 56 Q C -1.234 174.765 176.000 -0.002 0.000 1.082 56 Q CA -0.985 54.809 55.803 -0.014 0.000 0.810 56 Q CB 2.243 30.973 28.738 -0.013 0.000 1.374 56 Q HN 0.539 nan 8.270 nan 0.000 0.422 60 Y N 2.923 123.238 120.300 0.024 0.000 2.317 60 Y HA 0.428 4.975 4.550 -0.005 0.000 0.329 60 Y C 0.402 176.357 175.900 0.091 0.000 1.101 60 Y CA -0.516 57.614 58.100 0.050 0.000 1.228 60 Y CB 1.082 39.568 38.460 0.044 0.000 1.123 60 Y HN 0.628 nan 8.280 nan 0.000 0.457 61 R N 2.646 123.044 120.500 -0.170 0.000 3.641 61 R HA -0.277 4.060 4.340 -0.005 0.000 0.286 61 R C 1.076 177.469 176.300 0.154 0.000 1.153 61 R CA 0.718 56.818 56.100 0.000 0.000 0.775 61 R CB -1.560 28.822 30.300 0.136 0.000 1.215 61 R HN 0.691 nan 8.270 nan 0.000 0.474 62 A N 0.362 123.236 122.820 0.090 0.000 2.070 62 A HA -0.166 4.151 4.320 -0.005 0.000 0.220 62 A C 1.468 179.113 177.584 0.103 0.000 1.159 62 A CA 1.591 53.681 52.037 0.090 0.000 0.656 62 A CB -0.004 19.023 19.000 0.045 0.000 0.800 62 A HN 0.336 nan 8.150 nan 0.000 0.453 63 D N -0.332 120.120 120.400 0.087 0.000 2.369 63 D HA 0.086 4.723 4.640 -0.005 0.000 0.211 63 D C 0.126 176.480 176.300 0.090 0.000 1.077 63 D CA 0.057 54.102 54.000 0.075 0.000 0.842 63 D CB 0.212 41.032 40.800 0.034 0.000 0.947 63 D HN 0.593 nan 8.370 nan 0.000 0.509 64 E N 0.962 121.244 120.200 0.137 0.000 2.349 64 E HA 0.279 4.626 4.350 -0.005 0.000 0.265 64 E C 0.231 176.909 176.600 0.131 0.000 1.064 64 E CA -0.288 56.152 56.400 0.065 0.000 0.886 64 E CB 1.527 31.220 29.700 -0.012 0.000 1.036 64 E HN -0.113 nan 8.360 nan 0.000 0.413 65 R N 1.401 121.868 120.500 -0.055 0.000 2.457 65 R HA 0.445 4.782 4.340 -0.005 0.000 0.284 65 R C -0.885 175.299 176.300 -0.193 0.000 1.024 65 R CA -0.217 55.887 56.100 0.007 0.000 1.025 65 R CB 0.624 30.893 30.300 -0.051 0.000 1.063 65 R HN 0.314 nan 8.270 nan 0.000 0.493 66 F N -0.106 119.831 119.950 -0.020 0.000 2.613 66 F HA 0.423 4.946 4.527 -0.005 0.000 0.310 66 F C 0.022 175.681 175.800 -0.234 0.000 1.085 66 F CA -1.082 56.845 58.000 -0.122 0.000 0.945 66 F CB 1.586 40.508 39.000 -0.130 0.000 1.298 66 F HN 0.503 nan 8.300 nan 0.000 0.455 67 A N 2.791 125.575 122.820 -0.059 0.000 2.488 67 A HA 0.343 4.660 4.320 -0.005 0.000 0.249 67 A C 0.774 178.204 177.584 -0.256 0.000 1.083 67 A CA -0.162 51.797 52.037 -0.128 0.000 0.768 67 A CB 0.210 19.159 19.000 -0.085 0.000 1.017 67 A HN 0.957 nan 8.150 nan 0.000 0.496 68 M N 1.278 120.737 119.600 -0.236 0.000 2.419 68 M HA 0.001 4.478 4.480 -0.005 0.000 0.264 68 M C 1.035 177.237 176.300 -0.164 0.000 1.082 68 M CA 0.511 55.656 55.300 -0.258 0.000 1.119 68 M CB -0.868 31.677 32.600 -0.093 0.000 1.398 68 M HN 0.891 nan 8.290 nan 0.000 0.453 69 c N -0.840 117.690 118.600 -0.117 0.000 0.168 69 c HA -0.273 4.294 4.570 -0.005 0.000 0.017 69 c C 2.168 176.232 174.090 -0.044 0.000 0.171 69 c CA 0.697 56.978 56.329 -0.081 0.000 0.499 69 c CB -1.849 40.589 42.510 -0.121 0.000 3.212 69 c HN 0.581 nan 8.230 nan 0.000 1.118 70 S N 1.036 116.706 115.700 -0.049 0.000 2.515 70 S HA -0.085 4.382 4.470 -0.005 0.000 0.231 70 S C 1.567 176.188 174.600 0.035 0.000 0.987 70 S CA 1.648 59.844 58.200 -0.007 0.000 0.936 70 S CB -0.533 62.649 63.200 -0.029 0.000 0.766 70 S HN 1.007 nan 8.310 nan 0.000 0.528 71 T N 1.010 115.594 114.554 0.050 0.000 2.929 71 T HA -0.100 4.247 4.350 -0.005 0.000 0.271 71 T C 1.861 176.666 174.700 0.174 0.000 1.085 71 T CA 1.242 63.415 62.100 0.122 0.000 1.125 71 T CB -0.659 68.331 68.868 0.204 0.000 0.874 71 T HN 0.509 nan 8.240 nan 0.000 0.494 72 S N 1.493 117.294 115.700 0.168 0.000 2.507 72 S HA -0.001 4.467 4.470 -0.005 0.000 0.235 72 S C 1.827 176.565 174.600 0.230 0.000 0.988 72 S CA 0.362 58.729 58.200 0.279 0.000 0.944 72 S CB -0.485 62.830 63.200 0.192 0.000 0.762 72 S HN 0.594 nan 8.310 nan 0.000 0.526 73 K N 0.824 121.306 120.400 0.137 0.000 2.280 73 K HA 0.030 4.347 4.320 -0.005 0.000 0.202 73 K C 1.799 178.447 176.600 0.081 0.000 1.047 73 K CA 1.078 57.419 56.287 0.089 0.000 0.942 73 K CB -0.365 32.166 32.500 0.052 0.000 0.739 73 K HN 0.299 nan 8.250 nan 0.000 0.457 74 V N 0.984 120.965 119.914 0.111 0.000 2.358 74 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 74 V C 2.194 178.348 176.094 0.101 0.000 1.047 74 V CA 1.463 63.827 62.300 0.107 0.000 1.035 74 V CB -0.272 31.624 31.823 0.122 0.000 0.658 74 V HN 0.311 nan 8.190 nan 0.000 0.452 75 M N 0.163 119.829 119.600 0.110 0.000 2.175 75 M HA -0.118 4.359 4.480 -0.005 0.000 0.264 75 M C 2.044 178.360 176.300 0.026 0.000 1.063 75 M CA 1.942 57.279 55.300 0.061 0.000 1.119 75 M CB -0.726 31.758 32.600 -0.193 0.000 1.377 75 M HN 0.350 nan 8.290 nan 0.000 0.415 76 T N 0.281 114.867 114.554 0.053 0.000 2.701 76 T HA -0.023 4.324 4.350 -0.005 0.000 0.263 76 T C 1.817 176.479 174.700 -0.064 0.000 1.040 76 T CA 1.568 63.674 62.100 0.011 0.000 1.147 76 T CB -0.678 68.223 68.868 0.055 0.000 0.865 76 T HN 0.519 nan 8.240 nan 0.000 0.426 77 A N 1.394 124.190 122.820 -0.040 0.000 1.933 77 A HA 0.189 4.506 4.320 -0.005 0.000 0.218 77 A C 2.596 180.157 177.584 -0.039 0.000 1.175 77 A CA 1.747 53.753 52.037 -0.051 0.000 0.628 77 A CB -0.995 17.971 19.000 -0.057 0.000 0.814 77 A HN 0.502 nan 8.150 nan 0.000 0.444 78 A N -0.208 122.570 122.820 -0.070 0.000 1.969 78 A HA 0.222 4.539 4.320 -0.005 0.000 0.218 78 A C 2.443 179.651 177.584 -0.627 0.000 1.169 78 A CA 1.776 53.726 52.037 -0.146 0.000 0.635 78 A CB -0.849 18.177 19.000 0.044 0.000 0.810 78 A HN 0.994 nan 8.150 nan 0.000 0.445 79 A N -0.433 121.852 122.820 -0.891 0.000 1.933 79 A HA -0.005 4.312 4.320 -0.005 0.000 0.218 79 A C 2.211 179.515 177.584 -0.467 0.000 1.175 79 A CA 1.805 53.157 52.037 -1.141 0.000 0.628 79 A CB -0.840 17.808 19.000 -0.587 0.000 0.814 79 A HN 0.368 nan 8.150 nan 0.000 0.444 80 V N 0.039 119.815 119.914 -0.230 0.000 2.307 80 V HA -0.244 3.873 4.120 -0.005 0.000 0.245 80 V C 2.551 178.620 176.094 -0.041 0.000 1.045 80 V CA 1.879 64.138 62.300 -0.067 0.000 1.024 80 V CB -0.816 30.988 31.823 -0.032 0.000 0.651 80 V HN 0.569 nan 8.190 nan 0.000 0.449 81 L N 0.090 121.294 121.223 -0.031 0.000 2.042 81 L HA -0.240 4.097 4.340 -0.005 0.000 0.210 81 L C 2.629 179.499 176.870 0.001 0.000 1.076 81 L CA 1.882 56.736 54.840 0.023 0.000 0.749 81 L CB -0.614 41.482 42.059 0.061 0.000 0.893 81 L HN 0.322 nan 8.230 nan 0.000 0.432 82 K N 0.435 120.795 120.400 -0.067 0.000 2.063 82 K HA -0.219 4.098 4.320 -0.005 0.000 0.208 82 K C 2.038 178.677 176.600 0.065 0.000 1.048 82 K CA 1.633 57.934 56.287 0.024 0.000 0.928 82 K CB -0.242 32.286 32.500 0.047 0.000 0.713 82 K HN 0.318 nan 8.250 nan 0.000 0.442 83 Q N 0.010 119.837 119.800 0.045 0.000 2.096 83 Q HA -0.147 4.190 4.340 -0.005 0.000 0.204 83 Q C 1.992 178.099 176.000 0.177 0.000 0.982 83 Q CA 1.932 57.810 55.803 0.125 0.000 0.850 83 Q CB -0.301 28.479 28.738 0.071 0.000 0.901 83 Q HN 0.586 nan 8.270 nan 0.000 0.422 84 S N 0.336 116.100 115.700 0.106 0.000 2.493 84 S HA -0.170 4.297 4.470 -0.005 0.000 0.243 84 S C 1.448 176.096 174.600 0.080 0.000 0.991 84 S CA 1.069 59.326 58.200 0.095 0.000 0.957 84 S CB -0.112 63.122 63.200 0.058 0.000 0.756 84 S HN 0.337 nan 8.310 nan 0.000 0.521 85 E N 0.412 120.660 120.200 0.080 0.000 2.216 85 E HA -0.026 4.321 4.350 -0.005 0.000 0.192 85 E C 1.668 178.289 176.600 0.036 0.000 0.988 85 E CA 1.391 57.823 56.400 0.054 0.000 0.834 85 E CB -0.007 29.729 29.700 0.059 0.000 0.772 85 E HN 0.622 nan 8.360 nan 0.000 0.479 86 T N -0.870 113.716 114.554 0.053 0.000 3.044 86 T HA 0.026 4.373 4.350 -0.005 0.000 0.237 86 T C -0.031 174.563 174.700 -0.177 0.000 1.001 86 T CA 0.296 62.353 62.100 -0.072 0.000 1.160 86 T CB 0.030 68.829 68.868 -0.115 0.000 0.889 86 T HN 0.083 nan 8.240 nan 0.000 0.442 87 H N 2.582 121.669 119.070 0.029 0.000 2.872 87 H HA 0.296 4.850 4.556 -0.005 0.000 0.273 87 H C -0.427 174.915 175.328 0.024 0.000 1.205 87 H CA -0.747 55.319 56.048 0.029 0.000 1.342 87 H CB -0.255 29.532 29.762 0.042 0.000 1.469 87 H HN 0.201 nan 8.280 nan 0.000 0.487 88 D N 2.373 122.815 120.400 0.071 0.000 2.488 88 D HA 0.101 4.738 4.640 -0.005 0.000 0.238 88 D C 1.434 177.770 176.300 0.059 0.000 1.138 88 D CA 1.283 55.312 54.000 0.050 0.000 0.873 88 D CB 1.082 41.895 40.800 0.021 0.000 1.183 88 D HN 0.931 nan 8.370 nan 0.000 0.458 89 G N 2.138 110.965 108.800 0.045 0.000 2.184 89 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.264 89 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.264 89 G C 1.091 176.013 174.900 0.037 0.000 0.975 89 G CA 0.391 45.513 45.100 0.036 0.000 0.642 89 G HN 0.542 nan 8.290 nan 0.000 0.536 90 I N 0.783 121.387 120.570 0.057 0.000 2.335 90 I HA -0.064 4.103 4.170 -0.005 0.000 0.251 90 I C 2.477 178.583 176.117 -0.019 0.000 1.129 90 I CA 1.805 63.127 61.300 0.037 0.000 1.402 90 I CB -0.138 37.906 38.000 0.073 0.000 1.069 90 I HN 0.391 nan 8.210 nan 0.000 0.424 91 L N -0.501 120.723 121.223 0.001 0.000 2.362 91 L HA -0.172 4.165 4.340 -0.005 0.000 0.219 91 L C 2.008 178.871 176.870 -0.012 0.000 1.134 91 L CA 0.616 55.455 54.840 -0.002 0.000 0.807 91 L CB -0.511 41.577 42.059 0.048 0.000 0.927 91 L HN 0.270 nan 8.230 nan 0.000 0.447 92 Q N -0.646 119.150 119.800 -0.007 0.000 2.398 92 Q HA 0.009 4.346 4.340 -0.005 0.000 0.204 92 Q C 0.715 176.701 176.000 -0.022 0.000 0.932 92 Q CA 0.165 55.964 55.803 -0.007 0.000 0.916 92 Q CB 0.008 28.750 28.738 0.006 0.000 1.024 92 Q HN 0.393 nan 8.270 nan 0.000 0.504 93 Q N 1.171 120.949 119.800 -0.037 0.000 2.333 93 Q HA -0.024 4.313 4.340 -0.005 0.000 0.299 93 Q C -0.757 175.207 176.000 -0.060 0.000 1.067 93 Q CA 0.644 56.422 55.803 -0.042 0.000 0.943 93 Q CB 0.542 29.247 28.738 -0.054 0.000 1.233 93 Q HN -0.019 nan 8.270 nan 0.000 0.401 94 K N 3.384 123.762 120.400 -0.038 0.000 2.166 94 K HA 0.573 4.891 4.320 -0.005 0.000 0.245 94 K C -0.678 175.900 176.600 -0.037 0.000 0.967 94 K CA -0.559 55.703 56.287 -0.041 0.000 0.863 94 K CB 1.523 34.012 32.500 -0.019 0.000 1.107 94 K HN 0.586 nan 8.250 nan 0.000 0.436 95 M N 1.160 120.733 119.600 -0.046 0.000 2.446 95 M HA 0.204 4.681 4.480 -0.005 0.000 0.294 95 M C -0.605 175.678 176.300 -0.027 0.000 1.158 95 M CA -0.941 54.339 55.300 -0.033 0.000 0.899 95 M CB 2.507 35.079 32.600 -0.046 0.000 1.687 95 M HN 0.707 nan 8.290 nan 0.000 0.455 96 T N -0.129 114.419 114.554 -0.011 0.000 2.897 96 T HA 0.622 4.969 4.350 -0.005 0.000 0.294 96 T C -0.331 174.366 174.700 -0.004 0.000 1.004 96 T CA -0.572 61.528 62.100 -0.001 0.000 1.106 96 T CB 0.549 69.420 68.868 0.005 0.000 0.949 96 T HN 0.367 nan 8.240 nan 0.000 0.520 97 I N 3.454 124.028 120.570 0.007 0.000 2.337 97 I HA 0.341 4.508 4.170 -0.005 0.000 0.285 97 I C 0.385 176.509 176.117 0.011 0.000 1.041 97 I CA -0.437 60.866 61.300 0.005 0.000 1.199 97 I CB 0.762 38.774 38.000 0.020 0.000 1.370 97 I HN 0.456 nan 8.210 nan 0.000 0.470 98 K N 4.770 125.173 120.400 0.004 0.000 2.123 98 K HA 0.304 4.621 4.320 -0.005 0.000 0.259 98 K C 1.093 177.694 176.600 0.002 0.000 0.960 98 K CA -0.685 55.605 56.287 0.004 0.000 0.872 98 K CB 1.725 34.227 32.500 0.004 0.000 1.079 98 K HN 0.354 nan 8.250 nan 0.000 0.440 99 K N 1.489 121.890 120.400 0.001 0.000 2.189 99 K HA -0.223 4.094 4.320 -0.005 0.000 0.207 99 K C 1.357 177.959 176.600 0.002 0.000 1.046 99 K CA 1.866 58.153 56.287 -0.000 0.000 0.928 99 K CB 0.023 32.523 32.500 -0.001 0.000 0.720 99 K HN 0.635 nan 8.250 nan 0.000 0.458 100 A N 0.619 123.441 122.820 0.003 0.000 2.206 100 A HA -0.087 4.230 4.320 -0.005 0.000 0.211 100 A C 1.181 178.769 177.584 0.006 0.000 1.158 100 A CA 1.209 53.249 52.037 0.006 0.000 0.761 100 A CB -0.039 18.964 19.000 0.006 0.000 0.801 100 A HN 0.337 nan 8.150 nan 0.000 0.473 101 D N -0.056 120.346 120.400 0.004 0.000 2.216 101 D HA 0.079 4.716 4.640 -0.005 0.000 0.208 101 D C 0.726 177.029 176.300 0.004 0.000 0.960 101 D CA 0.093 54.094 54.000 0.003 0.000 0.861 101 D CB -0.260 40.538 40.800 -0.003 0.000 0.985 101 D HN 0.373 nan 8.370 nan 0.000 0.493 102 L N 1.828 123.050 121.223 -0.000 0.000 2.605 102 L HA -0.070 4.267 4.340 -0.005 0.000 0.296 102 L C 1.468 178.349 176.870 0.017 0.000 1.255 102 L CA 0.345 55.185 54.840 -0.001 0.000 0.879 102 L CB -0.023 42.032 42.059 -0.006 0.000 1.124 102 L HN 0.151 nan 8.230 nan 0.000 0.507 103 T N -1.727 112.845 114.554 0.029 0.000 2.688 103 T HA 0.189 4.536 4.350 -0.005 0.000 0.249 103 T C 0.980 175.733 174.700 0.089 0.000 0.944 103 T CA -0.237 61.899 62.100 0.059 0.000 1.058 103 T CB 0.478 69.391 68.868 0.075 0.000 1.673 103 T HN 0.649 nan 8.240 nan 0.000 0.565 104 N N -0.598 118.183 118.700 0.134 0.000 2.467 104 N HA -0.018 4.719 4.740 -0.005 0.000 0.184 104 N C 0.012 175.716 175.510 0.324 0.000 1.106 104 N CA -0.013 53.146 53.050 0.182 0.000 0.892 104 N CB 0.333 38.919 38.487 0.164 0.000 0.969 104 N HN 0.771 nan 8.380 nan 0.000 0.454 105 W N 1.398 122.720 121.300 0.038 0.000 2.835 105 W HA 0.343 5.000 4.660 -0.006 0.000 0.326 105 W C -1.625 174.912 176.519 0.030 0.000 1.024 105 W CA -0.541 56.829 57.345 0.041 0.000 1.267 105 W CB 0.856 30.346 29.460 0.049 0.000 1.267 105 W HN -0.139 nan 8.180 nan 0.000 0.412 106 N N 7.490 125.902 118.700 -0.480 0.000 2.679 106 N HA 0.110 4.847 4.740 -0.005 0.000 0.302 106 N C -1.769 173.386 175.510 -0.591 0.000 1.941 106 N CA -0.975 51.817 53.050 -0.429 0.000 0.875 106 N CB 0.987 39.355 38.487 -0.198 0.000 1.278 106 N HN 0.267 nan 8.380 nan 0.000 0.490 107 P HA -0.139 nan 4.420 nan 0.000 0.216 107 P C 1.218 178.255 177.300 -0.440 0.000 1.153 107 P CA 1.118 63.776 63.100 -0.737 0.000 0.858 107 P CB 0.728 32.023 31.700 -0.676 0.000 0.789 108 V N -0.099 119.597 119.914 -0.363 0.000 2.690 108 V HA -0.081 4.036 4.120 -0.005 0.000 0.240 108 V C 2.863 178.924 176.094 -0.055 0.000 1.078 108 V CA 2.002 64.166 62.300 -0.226 0.000 1.102 108 V CB -1.684 29.992 31.823 -0.246 0.000 0.800 108 V HN 0.183 nan 8.190 nan 0.000 0.479 109 T N 0.630 115.118 114.554 -0.110 0.000 2.849 109 T HA -0.279 4.068 4.350 -0.005 0.000 0.270 109 T C 1.602 176.307 174.700 0.009 0.000 1.066 109 T CA 1.848 63.923 62.100 -0.043 0.000 1.130 109 T CB -0.536 68.278 68.868 -0.090 0.000 0.864 109 T HN 0.791 nan 8.240 nan 0.000 0.481 110 E N 1.562 121.724 120.200 -0.064 0.000 2.268 110 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 110 E C 1.981 178.555 176.600 -0.043 0.000 0.995 110 E CA 0.768 57.130 56.400 -0.062 0.000 0.836 110 E CB -0.290 29.343 29.700 -0.112 0.000 0.763 110 E HN 0.494 nan 8.360 nan 0.000 0.491 111 K N -0.381 120.005 120.400 -0.023 0.000 2.365 111 K HA -0.025 4.292 4.320 -0.005 0.000 0.197 111 K C 0.454 176.940 176.600 -0.190 0.000 1.042 111 K CA 0.679 56.899 56.287 -0.111 0.000 0.987 111 K CB 0.142 32.547 32.500 -0.158 0.000 0.779 111 K HN 0.228 nan 8.250 nan 0.000 0.484 112 Y N 0.310 120.560 120.300 -0.084 0.000 2.555 112 Y HA 0.112 4.659 4.550 -0.005 0.000 0.259 112 Y C 0.237 176.105 175.900 -0.054 0.000 1.179 112 Y CA -0.751 57.310 58.100 -0.065 0.000 1.230 112 Y CB 0.305 38.725 38.460 -0.067 0.000 1.146 112 Y HN -0.310 nan 8.280 nan 0.000 0.526 113 V N 0.848 120.797 119.914 0.058 0.000 2.694 113 V HA 0.159 4.276 4.120 -0.005 0.000 0.306 113 V C 1.398 177.501 176.094 0.014 0.000 1.054 113 V CA 1.168 63.483 62.300 0.026 0.000 1.161 113 V CB -0.017 31.806 31.823 -0.001 0.000 0.916 113 V HN 0.718 nan 8.190 nan 0.000 0.490 114 G N 3.230 112.040 108.800 0.016 0.000 2.143 114 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.248 114 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.248 114 G C -0.045 174.866 174.900 0.017 0.000 0.991 114 G CA 0.672 45.778 45.100 0.009 0.000 0.689 114 G HN 0.825 nan 8.290 nan 0.000 0.522 115 N N -1.779 116.947 118.700 0.042 0.000 3.316 115 N HA 0.721 5.458 4.740 -0.005 0.000 0.300 115 N C -0.209 175.353 175.510 0.085 0.000 1.567 115 N CA -0.221 52.866 53.050 0.062 0.000 0.821 115 N CB 1.364 39.892 38.487 0.069 0.000 1.748 115 N HN 0.315 nan 8.380 nan 0.000 0.603 116 T N -1.227 113.389 114.554 0.105 0.000 2.930 116 T HA 0.708 5.056 4.350 -0.005 0.000 0.290 116 T C -0.685 174.039 174.700 0.040 0.000 1.052 116 T CA -0.658 61.477 62.100 0.057 0.000 1.017 116 T CB 1.532 70.415 68.868 0.025 0.000 1.137 116 T HN 0.308 nan 8.240 nan 0.000 0.511 117 M N 1.865 121.409 119.600 -0.094 0.000 2.501 117 M HA 0.448 4.925 4.480 -0.005 0.000 0.293 117 M C -0.053 176.155 176.300 -0.153 0.000 1.192 117 M CA -0.870 54.286 55.300 -0.239 0.000 0.886 117 M CB 2.940 35.273 32.600 -0.445 0.000 1.710 117 M HN 0.992 nan 8.290 nan 0.000 0.457 118 T N -1.062 113.409 114.554 -0.137 0.000 2.899 118 T HA 0.450 4.798 4.350 -0.005 0.000 0.284 118 T C 1.104 175.729 174.700 -0.126 0.000 1.004 118 T CA -0.874 61.168 62.100 -0.098 0.000 1.043 118 T CB 0.806 69.644 68.868 -0.050 0.000 1.013 118 T HN 0.657 nan 8.240 nan 0.000 0.518 119 L N 1.093 122.236 121.223 -0.134 0.000 2.129 119 L HA -0.113 4.224 4.340 -0.005 0.000 0.212 119 L C 3.100 179.906 176.870 -0.106 0.000 1.087 119 L CA 1.610 56.349 54.840 -0.167 0.000 0.757 119 L CB -1.011 40.901 42.059 -0.245 0.000 0.896 119 L HN 0.955 nan 8.230 nan 0.000 0.434 120 A N 0.118 122.925 122.820 -0.022 0.000 1.898 120 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 120 A C 2.172 179.763 177.584 0.012 0.000 1.181 120 A CA 1.550 53.653 52.037 0.111 0.000 0.620 120 A CB -0.348 18.753 19.000 0.170 0.000 0.819 120 A HN 0.465 nan 8.150 nan 0.000 0.442 121 E N -0.053 120.110 120.200 -0.062 0.000 2.072 121 E HA -0.113 4.235 4.350 -0.005 0.000 0.191 121 E C 1.941 178.404 176.600 -0.228 0.000 0.985 121 E CA 1.042 57.362 56.400 -0.133 0.000 0.801 121 E CB -0.311 29.268 29.700 -0.201 0.000 0.750 121 E HN 0.602 nan 8.360 nan 0.000 0.452 122 L N 0.874 121.955 121.223 -0.236 0.000 2.083 122 L HA -0.182 4.155 4.340 -0.005 0.000 0.209 122 L C 2.533 179.236 176.870 -0.278 0.000 1.083 122 L CA 0.880 55.578 54.840 -0.236 0.000 0.752 122 L CB -0.298 41.644 42.059 -0.195 0.000 0.899 122 L HN 0.063 nan 8.230 nan 0.000 0.433 123 S N -0.066 115.413 115.700 -0.367 0.000 2.355 123 S HA -0.159 4.308 4.470 -0.005 0.000 0.222 123 S C 2.218 176.296 174.600 -0.870 0.000 1.031 123 S CA 1.199 59.040 58.200 -0.599 0.000 0.993 123 S CB -0.338 62.398 63.200 -0.774 0.000 0.859 123 S HN 0.495 nan 8.310 nan 0.000 0.453 124 A N 1.628 123.879 122.820 -0.949 0.000 1.902 124 A HA 0.064 4.381 4.320 -0.005 0.000 0.217 124 A C 2.344 179.744 177.584 -0.307 0.000 1.181 124 A CA 1.788 53.333 52.037 -0.820 0.000 0.623 124 A CB -1.089 17.745 19.000 -0.277 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 A N -1.626 121.071 122.820 -0.204 0.000 1.877 125 A HA -0.119 4.198 4.320 -0.005 0.000 0.216 125 A C 2.384 179.966 177.584 -0.004 0.000 1.186 125 A CA 2.355 54.360 52.037 -0.054 0.000 0.620 125 A CB -1.234 17.683 19.000 -0.140 0.000 0.822 125 A HN 0.449 nan 8.150 nan 0.000 0.443 126 T N -0.942 113.552 114.554 -0.100 0.000 2.951 126 T HA 0.068 4.415 4.350 -0.005 0.000 0.268 126 T C 1.645 176.326 174.700 -0.032 0.000 1.073 126 T CA 1.204 63.280 62.100 -0.041 0.000 1.134 126 T CB -0.347 68.479 68.868 -0.070 0.000 0.884 126 T HN 0.348 nan 8.240 nan 0.000 0.479 127 L N -0.192 120.959 121.223 -0.120 0.000 2.202 127 L HA 0.150 4.487 4.340 -0.005 0.000 0.205 127 L C 2.701 179.551 176.870 -0.034 0.000 1.083 127 L CA 0.806 55.597 54.840 -0.081 0.000 0.790 127 L CB -0.228 41.744 42.059 -0.146 0.000 0.942 127 L HN 0.223 nan 8.230 nan 0.000 0.452 128 Q N -1.438 118.338 119.800 -0.040 0.000 2.354 128 Q HA -0.022 4.315 4.340 -0.005 0.000 0.203 128 Q C 0.729 176.542 176.000 -0.312 0.000 0.933 128 Q CA 0.916 56.647 55.803 -0.120 0.000 0.901 128 Q CB 0.470 29.165 28.738 -0.071 0.000 1.007 128 Q HN 0.487 nan 8.270 nan 0.000 0.495 129 Y N -1.463 118.875 120.300 0.064 0.000 2.563 129 Y HA 0.230 4.776 4.550 -0.005 0.000 0.250 129 Y C 0.644 176.721 175.900 0.294 0.000 1.126 129 Y CA -0.194 58.004 58.100 0.164 0.000 1.231 129 Y CB 1.259 39.781 38.460 0.104 0.000 1.288 129 Y HN -0.153 nan 8.280 nan 0.000 0.537 130 S N 1.576 117.442 115.700 0.276 0.000 3.641 130 S HA -0.224 4.243 4.470 -0.005 0.000 0.346 130 S C -0.158 174.673 174.600 0.386 0.000 1.074 130 S CA 0.598 58.948 58.200 0.250 0.000 1.026 130 S CB -1.312 61.991 63.200 0.172 0.000 0.908 130 S HN 0.558 nan 8.310 nan 0.000 0.479 131 D N 1.034 121.583 120.400 0.249 0.000 2.389 131 D HA 0.082 4.719 4.640 -0.005 0.000 0.263 131 D C 1.281 177.648 176.300 0.112 0.000 1.255 131 D CA -0.030 54.033 54.000 0.104 0.000 0.914 131 D CB 0.302 41.072 40.800 -0.051 0.000 1.116 131 D HN 0.414 nan 8.370 nan 0.000 0.502 132 N N 2.214 121.018 118.700 0.174 0.000 2.309 132 N HA -0.103 4.634 4.740 -0.005 0.000 0.182 132 N C 1.476 177.019 175.510 0.054 0.000 1.018 132 N CA 0.804 53.929 53.050 0.125 0.000 0.876 132 N CB 0.061 38.647 38.487 0.166 0.000 0.972 132 N HN 0.426 nan 8.380 nan 0.000 0.434 133 T N 0.583 115.147 114.554 0.017 0.000 2.777 133 T HA 0.008 4.355 4.350 -0.005 0.000 0.266 133 T C 1.948 176.631 174.700 -0.028 0.000 1.040 133 T CA 1.182 63.276 62.100 -0.010 0.000 1.141 133 T CB -0.201 68.645 68.868 -0.036 0.000 0.868 133 T HN 0.299 nan 8.240 nan 0.000 0.444 134 A N 1.470 124.261 122.820 -0.048 0.000 1.930 134 A HA -0.056 4.261 4.320 -0.005 0.000 0.217 134 A C 2.226 179.780 177.584 -0.050 0.000 1.175 134 A CA 1.804 53.796 52.037 -0.075 0.000 0.627 134 A CB -0.639 18.299 19.000 -0.105 0.000 0.815 134 A HN 0.439 nan 8.150 nan 0.000 0.443 135 M N 0.772 120.363 119.600 -0.017 0.000 2.065 135 M HA -0.139 4.338 4.480 -0.005 0.000 0.259 135 M C 1.386 177.691 176.300 0.008 0.000 1.069 135 M CA 2.123 57.424 55.300 0.001 0.000 1.110 135 M CB -0.828 31.791 32.600 0.031 0.000 1.328 135 M HN 0.360 nan 8.290 nan 0.000 0.405 136 N N 0.233 118.941 118.700 0.013 0.000 2.223 136 N HA -0.135 4.602 4.740 -0.005 0.000 0.185 136 N C 1.602 177.119 175.510 0.011 0.000 1.016 136 N CA 1.021 54.081 53.050 0.017 0.000 0.863 136 N CB -0.347 38.152 38.487 0.019 0.000 0.983 136 N HN 0.379 nan 8.380 nan 0.000 0.429 137 K N 1.072 121.469 120.400 -0.005 0.000 2.057 137 K HA 0.023 4.340 4.320 -0.005 0.000 0.206 137 K C 2.143 178.751 176.600 0.013 0.000 1.050 137 K CA 0.470 56.752 56.287 -0.007 0.000 0.935 137 K CB -0.480 31.995 32.500 -0.040 0.000 0.715 137 K HN 0.253 nan 8.250 nan 0.000 0.439 138 L N 0.618 121.840 121.223 -0.002 0.000 2.056 138 L HA -0.149 4.189 4.340 -0.005 0.000 0.207 138 L C 2.456 179.364 176.870 0.063 0.000 1.078 138 L CA 0.863 55.715 54.840 0.021 0.000 0.749 138 L CB -0.503 41.543 42.059 -0.022 0.000 0.901 138 L HN 0.093 nan 8.230 nan 0.000 0.433 139 L N -0.264 120.983 121.223 0.040 0.000 2.046 139 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 139 L C 2.923 179.814 176.870 0.034 0.000 1.077 139 L CA 1.182 56.047 54.840 0.041 0.000 0.747 139 L CB -0.732 41.350 42.059 0.038 0.000 0.896 139 L HN 0.241 nan 8.230 nan 0.000 0.432 140 A N -0.340 122.503 122.820 0.037 0.000 1.877 140 A HA -0.317 4.000 4.320 -0.005 0.000 0.216 140 A C 2.133 179.735 177.584 0.029 0.000 1.186 140 A CA 2.098 54.152 52.037 0.028 0.000 0.620 140 A CB -0.919 18.099 19.000 0.030 0.000 0.822 140 A HN 0.562 nan 8.150 nan 0.000 0.443 141 H N -0.056 118.997 119.070 -0.028 0.000 2.352 141 H HA -0.012 4.541 4.556 -0.005 0.000 0.299 141 H C 1.582 176.886 175.328 -0.040 0.000 1.097 141 H CA 1.958 57.983 56.048 -0.038 0.000 1.311 141 H CB -0.313 29.420 29.762 -0.048 0.000 1.377 141 H HN 0.354 nan 8.280 nan 0.000 0.504 142 L N -0.779 120.383 121.223 -0.102 0.000 2.465 142 L HA 0.061 4.398 4.340 -0.005 0.000 0.224 142 L C 1.735 178.533 176.870 -0.119 0.000 1.145 142 L CA 0.765 55.521 54.840 -0.140 0.000 0.834 142 L CB -0.135 41.915 42.059 -0.015 0.000 0.944 142 L HN 0.736 nan 8.230 nan 0.000 0.451 143 G N -0.551 108.195 108.800 -0.090 0.000 2.141 143 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.231 143 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.231 143 G C 0.479 175.369 174.900 -0.016 0.000 0.984 143 G CA -0.124 44.941 45.100 -0.057 0.000 0.660 143 G HN 0.874 nan 8.290 nan 0.000 0.525 144 G N -1.226 107.575 108.800 0.001 0.000 2.459 144 G HA2 0.429 4.386 3.960 -0.005 0.000 0.685 144 G HA3 0.429 4.386 3.960 -0.005 0.000 0.685 144 G C -1.009 173.918 174.900 0.045 0.000 1.303 144 G CA 0.158 45.271 45.100 0.022 0.000 0.907 144 G HN 0.606 nan 8.290 nan 0.000 0.632 145 P HA -0.095 nan 4.420 nan 0.000 0.218 145 P C 1.947 179.312 177.300 0.109 0.000 1.148 145 P CA 1.985 65.138 63.100 0.087 0.000 0.822 145 P CB -0.188 31.551 31.700 0.066 0.000 0.784 146 G N 0.229 109.075 108.800 0.078 0.000 2.462 146 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.220 146 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.220 146 G C 1.548 176.506 174.900 0.097 0.000 1.121 146 G CA 0.452 45.602 45.100 0.082 0.000 0.758 146 G HN 0.247 nan 8.290 nan 0.000 0.559 147 N N -0.010 118.741 118.700 0.085 0.000 2.416 147 N HA -0.018 4.720 4.740 -0.005 0.000 0.177 147 N C 2.225 177.814 175.510 0.131 0.000 1.036 147 N CA 0.445 53.546 53.050 0.085 0.000 0.901 147 N CB 0.208 38.720 38.487 0.041 0.000 0.976 147 N HN 0.213 nan 8.380 nan 0.000 0.444 148 V N 0.604 120.613 119.914 0.158 0.000 2.453 148 V HA -0.124 3.993 4.120 -0.005 0.000 0.247 148 V C 2.108 178.353 176.094 0.251 0.000 1.048 148 V CA 1.516 63.938 62.300 0.203 0.000 1.049 148 V CB -0.816 31.155 31.823 0.247 0.000 0.672 148 V HN 0.264 nan 8.190 nan 0.000 0.457 149 T N 0.662 115.406 114.554 0.316 0.000 2.788 149 T HA -0.150 4.197 4.350 -0.005 0.000 0.268 149 T C 2.081 176.888 174.700 0.178 0.000 1.044 149 T CA 1.612 63.921 62.100 0.350 0.000 1.139 149 T CB -0.380 68.651 68.868 0.273 0.000 0.867 149 T HN 0.557 nan 8.240 nan 0.000 0.454 150 A N 1.085 123.991 122.820 0.143 0.000 1.902 150 A HA -0.029 4.288 4.320 -0.005 0.000 0.217 150 A C 1.995 179.629 177.584 0.083 0.000 1.181 150 A CA 1.316 53.411 52.037 0.098 0.000 0.623 150 A CB -0.940 18.117 19.000 0.095 0.000 0.818 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 F N 1.191 121.131 119.950 -0.017 0.000 2.102 151 F HA -0.086 4.438 4.527 -0.005 0.000 0.298 151 F C 2.502 178.245 175.800 -0.096 0.000 1.105 151 F CA 1.103 59.074 58.000 -0.049 0.000 1.239 151 F CB -0.652 38.312 39.000 -0.060 0.000 0.991 151 F HN 0.253 nan 8.300 nan 0.000 0.474 152 A N 0.846 123.498 122.820 -0.279 0.000 1.892 152 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 152 A C 2.361 179.777 177.584 -0.280 0.000 1.188 152 A CA 2.070 53.853 52.037 -0.422 0.000 0.631 152 A CB -0.838 17.888 19.000 -0.457 0.000 0.822 152 A HN 0.496 nan 8.150 nan 0.000 0.447 153 R N 0.112 120.534 120.500 -0.131 0.000 2.120 153 R HA -0.101 4.236 4.340 -0.005 0.000 0.234 153 R C 2.498 178.718 176.300 -0.133 0.000 1.123 153 R CA 1.486 57.536 56.100 -0.084 0.000 0.975 153 R CB -0.421 29.870 30.300 -0.014 0.000 0.866 153 R HN 0.734 nan 8.270 nan 0.000 0.446 154 S N 1.275 116.862 115.700 -0.188 0.000 2.469 154 S HA -0.092 4.375 4.470 -0.005 0.000 0.238 154 S C 1.764 176.219 174.600 -0.242 0.000 0.998 154 S CA 0.994 59.086 58.200 -0.179 0.000 0.957 154 S CB -0.440 62.673 63.200 -0.145 0.000 0.764 154 S HN 0.548 nan 8.310 nan 0.000 0.514 155 I N -3.241 117.116 120.570 -0.355 0.000 3.941 155 I HA 0.628 4.795 4.170 -0.005 0.000 0.335 155 I C 1.185 177.196 176.117 -0.178 0.000 1.402 155 I CA -0.003 61.120 61.300 -0.294 0.000 1.112 155 I CB -0.219 37.531 38.000 -0.417 0.000 1.043 155 I HN 0.308 nan 8.210 nan 0.000 0.395 156 G N 1.452 110.170 108.800 -0.137 0.000 2.141 156 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.231 156 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.231 156 G C -0.247 174.617 174.900 -0.060 0.000 0.984 156 G CA 0.243 45.294 45.100 -0.081 0.000 0.660 156 G HN 0.565 nan 8.290 nan 0.000 0.525 157 D N 1.250 121.604 120.400 -0.076 0.000 2.443 157 D HA 0.483 5.121 4.640 -0.005 0.000 0.221 157 D C 1.678 177.995 176.300 0.030 0.000 1.097 157 D CA 0.417 54.406 54.000 -0.018 0.000 0.865 157 D CB 0.639 41.417 40.800 -0.036 0.000 1.034 157 D HN 0.243 nan 8.370 nan 0.000 0.511 158 T N -0.467 114.112 114.554 0.041 0.000 3.086 158 T HA 0.046 4.393 4.350 -0.005 0.000 0.250 158 T C 1.331 176.078 174.700 0.080 0.000 1.074 158 T CA 0.101 62.233 62.100 0.054 0.000 0.988 158 T CB 0.273 69.159 68.868 0.030 0.000 0.988 158 T HN 0.166 nan 8.240 nan 0.000 0.530 159 T N 1.044 115.662 114.554 0.107 0.000 2.983 159 T HA 0.272 4.619 4.350 -0.005 0.000 0.250 159 T C 0.244 175.035 174.700 0.152 0.000 1.037 159 T CA -0.370 61.796 62.100 0.110 0.000 1.142 159 T CB -0.311 68.622 68.868 0.109 0.000 0.876 159 T HN 0.467 nan 8.240 nan 0.000 0.455 160 F N 4.745 124.722 119.950 0.044 0.000 2.602 160 F HA 0.270 4.794 4.527 -0.004 0.000 0.367 160 F C 0.561 176.389 175.800 0.046 0.000 1.126 160 F CA -0.586 57.448 58.000 0.056 0.000 1.321 160 F CB 0.363 39.399 39.000 0.060 0.000 1.094 160 F HN 0.066 nan 8.300 nan 0.000 0.594 161 R N 5.937 126.155 120.500 -0.471 0.000 2.523 161 R HA 0.581 4.918 4.340 -0.005 0.000 0.278 161 R C -2.559 173.469 176.300 -0.454 0.000 1.150 161 R CA -1.098 54.856 56.100 -0.243 0.000 0.987 161 R CB 0.895 31.142 30.300 -0.089 0.000 1.232 161 R HN 0.632 nan 8.270 nan 0.000 0.424 162 L N 2.883 123.984 121.223 -0.203 0.000 2.298 162 L HA 0.463 4.800 4.340 -0.005 0.000 0.284 162 L C -0.696 176.163 176.870 -0.019 0.000 1.013 162 L CA 0.147 54.915 54.840 -0.120 0.000 0.824 162 L CB 1.797 43.905 42.059 0.081 0.000 1.221 162 L HN 0.824 nan 8.230 nan 0.000 0.418 163 D N 2.596 122.973 120.400 -0.039 0.000 2.422 163 D HA 0.226 4.863 4.640 -0.005 0.000 0.218 163 D C 0.067 176.368 176.300 0.000 0.000 1.047 163 D CA 0.360 54.352 54.000 -0.013 0.000 0.885 163 D CB 0.495 41.279 40.800 -0.026 0.000 1.035 163 D HN 0.395 nan 8.370 nan 0.000 0.502 164 R N 0.180 120.679 120.500 -0.002 0.000 2.888 164 R HA 0.515 4.852 4.340 -0.005 0.000 0.264 164 R C -0.425 175.887 176.300 0.019 0.000 1.045 164 R CA -0.950 55.156 56.100 0.009 0.000 0.962 164 R CB 1.840 32.143 30.300 0.005 0.000 1.210 164 R HN -0.066 nan 8.270 nan 0.000 0.479 165 K N 0.220 120.634 120.400 0.024 0.000 2.502 165 K HA 0.364 4.681 4.320 -0.005 0.000 0.252 165 K C -0.492 176.128 176.600 0.032 0.000 1.043 165 K CA -0.917 55.388 56.287 0.030 0.000 0.999 165 K CB 0.555 33.072 32.500 0.029 0.000 1.343 165 K HN 0.179 nan 8.250 nan 0.000 0.513 166 E N 1.522 121.745 120.200 0.039 0.000 2.354 166 E HA 0.086 4.433 4.350 -0.005 0.000 0.269 166 E C -1.791 174.836 176.600 0.046 0.000 1.036 166 E CA -1.979 54.449 56.400 0.047 0.000 0.876 166 E CB 1.191 30.927 29.700 0.059 0.000 1.009 166 E HN 0.463 nan 8.360 nan 0.000 0.416 167 P HA 0.135 nan 4.420 nan 0.000 0.275 167 P C 0.190 177.517 177.300 0.045 0.000 1.310 167 P CA 0.164 63.297 63.100 0.055 0.000 0.904 167 P CB 0.678 32.419 31.700 0.067 0.000 1.381 168 E N 1.122 121.343 120.200 0.036 0.000 2.209 168 E HA -0.151 4.196 4.350 -0.005 0.000 0.196 168 E C 1.666 178.280 176.600 0.024 0.000 0.993 168 E CA 1.079 57.497 56.400 0.030 0.000 0.819 168 E CB -1.178 28.536 29.700 0.023 0.000 0.745 168 E HN 0.321 nan 8.360 nan 0.000 0.477 169 L N -1.392 119.843 121.223 0.019 0.000 2.622 169 L HA 0.079 4.416 4.340 -0.005 0.000 0.233 169 L C 0.446 177.319 176.870 0.005 0.000 1.156 169 L CA 1.206 56.048 54.840 0.004 0.000 0.866 169 L CB -0.612 41.446 42.059 -0.001 0.000 0.980 169 L HN -0.092 nan 8.230 nan 0.000 0.448 170 N N -0.670 118.046 118.700 0.027 0.000 2.230 170 N HA -0.014 4.723 4.740 -0.005 0.000 0.202 170 N C 1.518 177.073 175.510 0.075 0.000 1.119 170 N CA 0.636 53.711 53.050 0.043 0.000 0.851 170 N CB 0.099 38.621 38.487 0.058 0.000 0.990 170 N HN 0.541 nan 8.380 nan 0.000 0.497 171 T N -1.616 112.979 114.554 0.068 0.000 2.803 171 T HA -0.128 4.219 4.350 -0.005 0.000 0.269 171 T C 1.532 176.330 174.700 0.164 0.000 1.052 171 T CA 0.788 62.953 62.100 0.109 0.000 1.136 171 T CB -0.474 68.441 68.868 0.077 0.000 0.864 171 T HN 0.214 nan 8.240 nan 0.000 0.467 172 A N 0.940 123.802 122.820 0.070 0.000 2.715 172 A HA -0.150 4.167 4.320 -0.005 0.000 0.301 172 A C 0.447 177.944 177.584 -0.145 0.000 1.515 172 A CA 0.725 52.769 52.037 0.011 0.000 0.816 172 A CB -2.656 16.396 19.000 0.088 0.000 1.004 172 A HN 0.780 nan 8.150 nan 0.000 0.483 173 I N 0.175 120.653 120.570 -0.152 0.000 2.683 173 I HA 0.113 4.280 4.170 -0.005 0.000 0.286 173 I C -1.734 174.120 176.117 -0.439 0.000 1.175 173 I CA -1.546 59.539 61.300 -0.357 0.000 1.429 173 I CB 0.389 38.322 38.000 -0.111 0.000 1.371 173 I HN 0.121 nan 8.210 nan 0.000 0.569 174 P HA 0.036 nan 4.420 nan 0.000 0.263 174 P C 0.777 177.925 177.300 -0.253 0.000 1.195 174 P CA 0.717 63.569 63.100 -0.413 0.000 0.762 174 P CB 0.620 32.080 31.700 -0.400 0.000 0.799 175 G N 2.339 111.011 108.800 -0.213 0.000 2.217 175 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.246 175 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.246 175 G C 0.175 174.997 174.900 -0.129 0.000 0.990 175 G CA -0.104 44.904 45.100 -0.154 0.000 0.627 175 G HN 0.607 nan 8.290 nan 0.000 0.522 176 D N 1.129 121.446 120.400 -0.140 0.000 2.317 176 D HA 0.384 5.022 4.640 -0.005 0.000 0.252 176 D C 1.434 177.672 176.300 -0.104 0.000 1.174 176 D CA -0.290 53.646 54.000 -0.106 0.000 0.866 176 D CB 0.614 41.355 40.800 -0.099 0.000 1.127 176 D HN 0.403 nan 8.370 nan 0.000 0.467 177 E N 2.882 123.032 120.200 -0.083 0.000 2.435 177 E HA -0.005 4.342 4.350 -0.005 0.000 0.195 177 E C 0.331 176.883 176.600 -0.081 0.000 1.029 177 E CA 0.068 56.421 56.400 -0.079 0.000 0.865 177 E CB 0.420 30.083 29.700 -0.062 0.000 0.833 177 E HN 0.352 nan 8.360 nan 0.000 0.510 178 R N 2.152 122.607 120.500 -0.074 0.000 2.585 178 R HA -0.036 4.301 4.340 -0.005 0.000 0.275 178 R C -0.062 176.179 176.300 -0.098 0.000 1.018 178 R CA 0.279 56.334 56.100 -0.074 0.000 1.072 178 R CB 0.098 30.366 30.300 -0.053 0.000 0.953 178 R HN 0.052 nan 8.270 nan 0.000 0.419 179 D N 0.738 121.060 120.400 -0.130 0.000 2.689 179 D HA -0.165 4.472 4.640 -0.005 0.000 0.237 179 D C -0.141 176.044 176.300 -0.192 0.000 1.148 179 D CA 1.738 55.631 54.000 -0.178 0.000 0.656 179 D CB -0.923 39.809 40.800 -0.113 0.000 1.050 179 D HN 0.749 nan 8.370 nan 0.000 0.426 180 T N -3.882 110.551 114.554 -0.201 0.000 2.887 180 T HA 0.783 5.130 4.350 -0.005 0.000 0.292 180 T C -0.066 174.565 174.700 -0.114 0.000 1.087 180 T CA -0.478 61.540 62.100 -0.136 0.000 1.009 180 T CB 3.668 72.485 68.868 -0.086 0.000 1.203 180 T HN 0.066 nan 8.240 nan 0.000 0.518 181 T N -0.235 114.342 114.554 0.038 0.000 2.693 181 T HA 0.629 4.976 4.350 -0.005 0.000 0.304 181 T C -1.300 173.574 174.700 0.289 0.000 1.471 181 T CA -0.233 61.956 62.100 0.147 0.000 0.993 181 T CB 1.158 70.158 68.868 0.220 0.000 1.554 181 T HN 1.306 nan 8.240 nan 0.000 0.496 182 S N 1.212 117.071 115.700 0.265 0.000 2.651 182 S HA 0.607 5.074 4.470 -0.005 0.000 0.291 182 S C -2.160 172.569 174.600 0.215 0.000 1.141 182 S CA -1.205 57.168 58.200 0.287 0.000 1.027 182 S CB 1.489 64.794 63.200 0.175 0.000 1.043 182 S HN 0.471 nan 8.310 nan 0.000 0.530 183 P HA -0.085 nan 4.420 nan 0.000 0.215 183 P C 1.606 178.849 177.300 -0.095 0.000 1.153 183 P CA 0.500 63.500 63.100 -0.166 0.000 0.853 183 P CB 0.014 31.613 31.700 -0.167 0.000 0.788 184 L N -0.399 120.819 121.223 -0.009 0.000 2.056 184 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 184 L C 2.210 179.084 176.870 0.007 0.000 1.078 184 L CA 1.964 56.800 54.840 -0.008 0.000 0.749 184 L CB -1.614 40.452 42.059 0.012 0.000 0.901 184 L HN -0.132 nan 8.230 nan 0.000 0.433 185 A N -0.890 121.957 122.820 0.045 0.000 1.877 185 A HA -0.273 4.044 4.320 -0.005 0.000 0.216 185 A C 2.323 179.945 177.584 0.063 0.000 1.186 185 A CA 2.272 54.347 52.037 0.063 0.000 0.620 185 A CB -0.706 18.358 19.000 0.107 0.000 0.822 185 A HN 0.513 nan 8.150 nan 0.000 0.443 186 M N 0.080 119.726 119.600 0.077 0.000 2.175 186 M HA 0.032 4.509 4.480 -0.005 0.000 0.264 186 M C 2.097 178.396 176.300 -0.002 0.000 1.063 186 M CA 1.493 56.839 55.300 0.075 0.000 1.119 186 M CB -0.626 32.028 32.600 0.089 0.000 1.377 186 M HN 0.381 nan 8.290 nan 0.000 0.415 187 A N -0.265 122.526 122.820 -0.049 0.000 1.898 187 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 187 A C 2.174 179.730 177.584 -0.046 0.000 1.181 187 A CA 1.815 53.812 52.037 -0.067 0.000 0.620 187 A CB -0.570 18.380 19.000 -0.084 0.000 0.819 187 A HN 0.572 nan 8.150 nan 0.000 0.442 188 K N -0.280 120.102 120.400 -0.031 0.000 2.057 188 K HA -0.038 4.279 4.320 -0.005 0.000 0.206 188 K C 2.358 178.940 176.600 -0.031 0.000 1.050 188 K CA 1.372 57.641 56.287 -0.031 0.000 0.935 188 K CB -0.180 32.307 32.500 -0.022 0.000 0.715 188 K HN 0.383 nan 8.250 nan 0.000 0.439 189 S N 1.378 117.065 115.700 -0.022 0.000 2.368 189 S HA -0.112 4.355 4.470 -0.005 0.000 0.225 189 S C 1.806 176.398 174.600 -0.013 0.000 1.030 189 S CA 0.893 59.074 58.200 -0.032 0.000 0.999 189 S CB -0.179 63.002 63.200 -0.032 0.000 0.844 189 S HN 0.159 nan 8.310 nan 0.000 0.459 190 L N 1.988 123.209 121.223 -0.003 0.000 2.131 190 L HA 0.022 4.359 4.340 -0.005 0.000 0.210 190 L C 2.278 179.140 176.870 -0.013 0.000 1.092 190 L CA 1.590 56.433 54.840 0.005 0.000 0.759 190 L CB -0.446 41.608 42.059 -0.007 0.000 0.903 190 L HN 0.157 nan 8.230 nan 0.000 0.435 191 R N -0.437 120.042 120.500 -0.036 0.000 2.066 191 R HA -0.162 4.175 4.340 -0.005 0.000 0.232 191 R C 2.278 178.564 176.300 -0.024 0.000 1.131 191 R CA 1.605 57.676 56.100 -0.048 0.000 0.955 191 R CB -0.124 30.140 30.300 -0.060 0.000 0.851 191 R HN 0.314 nan 8.270 nan 0.000 0.432 192 K N 0.290 120.677 120.400 -0.021 0.000 2.103 192 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 192 K C 2.115 178.722 176.600 0.011 0.000 1.048 192 K CA 1.500 57.778 56.287 -0.015 0.000 0.930 192 K CB -0.116 32.362 32.500 -0.037 0.000 0.716 192 K HN 0.229 nan 8.250 nan 0.000 0.444 193 L N 0.282 121.523 121.223 0.030 0.000 2.131 193 L HA -0.115 4.222 4.340 -0.005 0.000 0.206 193 L C 2.577 179.493 176.870 0.077 0.000 1.087 193 L CA 1.422 56.307 54.840 0.075 0.000 0.767 193 L CB -0.533 41.592 42.059 0.110 0.000 0.917 193 L HN 0.346 nan 8.230 nan 0.000 0.441 194 T N -3.823 110.770 114.554 0.065 0.000 3.040 194 T HA 0.146 4.493 4.350 -0.005 0.000 0.252 194 T C 1.545 176.302 174.700 0.094 0.000 1.064 194 T CA 0.295 62.449 62.100 0.091 0.000 1.110 194 T CB 0.177 69.102 68.868 0.095 0.000 0.921 194 T HN 0.183 nan 8.240 nan 0.000 0.480 195 L N -0.317 120.936 121.223 0.050 0.000 2.730 195 L HA 0.482 4.819 4.340 -0.005 0.000 0.236 195 L C 1.896 178.783 176.870 0.029 0.000 1.061 195 L CA -0.002 54.867 54.840 0.048 0.000 0.898 195 L CB -0.163 41.899 42.059 0.004 0.000 1.270 195 L HN 0.368 nan 8.230 nan 0.000 0.500 196 G N -0.468 108.341 108.800 0.015 0.000 2.546 196 G HA2 0.064 4.021 3.960 -0.005 0.000 0.239 196 G HA3 0.064 4.021 3.960 -0.005 0.000 0.239 196 G C -0.217 174.692 174.900 0.015 0.000 1.476 196 G CA -0.113 44.992 45.100 0.007 0.000 1.064 196 G HN 0.052 nan 8.290 nan 0.000 0.561 197 D N 0.020 120.425 120.400 0.008 0.000 2.463 197 D HA 0.274 4.912 4.640 -0.005 0.000 0.224 197 D C 1.888 178.199 176.300 0.017 0.000 1.174 197 D CA 0.285 54.293 54.000 0.013 0.000 0.829 197 D CB 0.772 41.576 40.800 0.006 0.000 0.993 197 D HN 0.290 nan 8.370 nan 0.000 0.497 198 A N 0.191 123.023 122.820 0.019 0.000 1.969 198 A HA 0.002 4.319 4.320 -0.005 0.000 0.218 198 A C 1.098 178.733 177.584 0.084 0.000 1.169 198 A CA 0.852 52.904 52.037 0.024 0.000 0.635 198 A CB 0.040 19.044 19.000 0.007 0.000 0.810 198 A HN 0.213 nan 8.150 nan 0.000 0.445 199 L N -1.837 119.437 121.223 0.086 0.000 2.319 199 L HA 0.673 5.010 4.340 -0.005 0.000 0.267 199 L C 0.482 177.385 176.870 0.054 0.000 1.011 199 L CA -0.927 53.969 54.840 0.094 0.000 0.818 199 L CB 1.808 43.927 42.059 0.101 0.000 1.316 199 L HN 0.189 nan 8.230 nan 0.000 0.432 200 A N 0.673 123.520 122.820 0.045 0.000 2.280 200 A HA 0.493 4.810 4.320 -0.005 0.000 0.268 200 A C 1.245 178.836 177.584 0.012 0.000 1.111 200 A CA 0.363 52.415 52.037 0.025 0.000 0.814 200 A CB 0.075 19.087 19.000 0.020 0.000 1.093 200 A HN 0.933 nan 8.150 nan 0.000 0.498 201 G N 0.092 108.894 108.800 0.002 0.000 2.586 201 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.218 201 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.218 201 G C -0.627 174.257 174.900 -0.026 0.000 1.216 201 G CA 1.720 46.815 45.100 -0.009 0.000 0.786 201 G HN 0.594 nan 8.290 nan 0.000 0.583 202 P HA -0.094 nan 4.420 nan 0.000 0.215 202 P C 1.883 179.136 177.300 -0.080 0.000 1.157 202 P CA 1.537 64.602 63.100 -0.057 0.000 0.874 202 P CB -0.041 31.631 31.700 -0.045 0.000 0.790 203 Q N -1.013 118.757 119.800 -0.050 0.000 2.079 203 Q HA -0.119 4.218 4.340 -0.005 0.000 0.200 203 Q C 2.313 178.285 176.000 -0.046 0.000 0.974 203 Q CA 1.409 57.182 55.803 -0.050 0.000 0.840 203 Q CB -0.730 28.010 28.738 0.003 0.000 0.898 203 Q HN 0.160 nan 8.270 nan 0.000 0.430 204 R N 0.039 120.530 120.500 -0.014 0.000 2.073 204 R HA -0.111 4.226 4.340 -0.005 0.000 0.234 204 R C 2.017 178.304 176.300 -0.021 0.000 1.134 204 R CA 1.406 57.512 56.100 0.009 0.000 0.952 204 R CB -0.341 29.974 30.300 0.025 0.000 0.850 204 R HN 0.282 nan 8.270 nan 0.000 0.433 205 A N 0.354 123.139 122.820 -0.059 0.000 1.933 205 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 205 A C 2.055 179.535 177.584 -0.174 0.000 1.175 205 A CA 1.563 53.545 52.037 -0.092 0.000 0.628 205 A CB -0.511 18.431 19.000 -0.098 0.000 0.814 205 A HN 0.460 nan 8.150 nan 0.000 0.444 206 Q N -0.594 119.046 119.800 -0.265 0.000 2.119 206 Q HA -0.086 4.252 4.340 -0.005 0.000 0.201 206 Q C 1.817 177.486 176.000 -0.551 0.000 0.972 206 Q CA 1.594 57.064 55.803 -0.554 0.000 0.847 206 Q CB -0.493 27.823 28.738 -0.704 0.000 0.903 206 Q HN 0.504 nan 8.270 nan 0.000 0.433 207 L N -0.612 120.497 121.223 -0.190 0.000 2.017 207 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 207 L C 2.072 179.016 176.870 0.122 0.000 1.073 207 L CA 1.530 56.430 54.840 0.100 0.000 0.745 207 L CB -0.810 41.335 42.059 0.143 0.000 0.894 207 L HN 0.139 nan 8.230 nan 0.000 0.432 208 V N 0.120 120.071 119.914 0.061 0.000 2.287 208 V HA -0.343 3.775 4.120 -0.005 0.000 0.248 208 V C 2.375 178.508 176.094 0.066 0.000 1.053 208 V CA 2.116 64.482 62.300 0.109 0.000 1.027 208 V CB -0.820 31.060 31.823 0.094 0.000 0.646 208 V HN 0.615 nan 8.190 nan 0.000 0.447 209 D N -1.188 119.185 120.400 -0.045 0.000 2.123 209 D HA -0.226 4.411 4.640 -0.005 0.000 0.196 209 D C 1.982 178.332 176.300 0.083 0.000 0.992 209 D CA 1.531 55.498 54.000 -0.056 0.000 0.833 209 D CB -0.124 40.566 40.800 -0.182 0.000 0.954 209 D HN 0.470 nan 8.370 nan 0.000 0.455 210 W N 0.605 121.922 121.300 0.029 0.000 2.358 210 W HA -0.017 4.641 4.660 -0.004 0.000 0.303 210 W C 2.279 178.819 176.519 0.035 0.000 1.208 210 W CA 0.406 57.770 57.345 0.031 0.000 1.274 210 W CB -1.103 28.375 29.460 0.031 0.000 1.138 210 W HN 0.152 nan 8.180 nan 0.000 0.515 211 L N 0.212 121.609 121.223 0.291 0.000 2.046 211 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 211 L C 2.356 179.319 176.870 0.154 0.000 1.077 211 L CA 1.432 56.388 54.840 0.194 0.000 0.747 211 L CB -0.831 41.341 42.059 0.188 0.000 0.896 211 L HN -0.096 nan 8.230 nan 0.000 0.432 212 K N -0.101 120.390 120.400 0.151 0.000 2.211 212 K HA -0.074 4.243 4.320 -0.005 0.000 0.203 212 K C 1.781 178.433 176.600 0.087 0.000 1.050 212 K CA 1.053 57.409 56.287 0.115 0.000 0.945 212 K CB -0.265 32.276 32.500 0.069 0.000 0.732 212 K HN 0.370 nan 8.250 nan 0.000 0.451 213 G N 1.136 109.999 108.800 0.105 0.000 3.181 213 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.219 213 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.219 213 G C 0.139 175.050 174.900 0.019 0.000 1.182 213 G CA -0.397 44.751 45.100 0.080 0.000 0.791 213 G HN 0.159 nan 8.290 nan 0.000 0.537 214 N N 0.940 119.652 118.700 0.019 0.000 2.412 214 N HA 0.067 4.804 4.740 -0.005 0.000 0.254 214 N C 1.491 176.947 175.510 -0.091 0.000 1.232 214 N CA 0.966 53.990 53.050 -0.043 0.000 0.880 214 N CB 1.054 39.539 38.487 -0.002 0.000 1.076 214 N HN 0.044 nan 8.380 nan 0.000 0.458 215 T N -2.031 112.405 114.554 -0.196 0.000 3.044 215 T HA 0.059 4.406 4.350 -0.005 0.000 0.260 215 T C 0.985 175.622 174.700 -0.104 0.000 1.019 215 T CA 0.472 62.462 62.100 -0.184 0.000 0.921 215 T CB -0.438 68.210 68.868 -0.366 0.000 1.053 215 T HN 0.531 nan 8.240 nan 0.000 0.533 216 T N -2.477 112.027 114.554 -0.084 0.000 3.084 216 T HA 0.402 4.749 4.350 -0.005 0.000 0.270 216 T C 1.630 176.305 174.700 -0.041 0.000 1.008 216 T CA 0.233 62.304 62.100 -0.048 0.000 0.900 216 T CB 0.182 69.022 68.868 -0.047 0.000 1.084 216 T HN 0.314 nan 8.240 nan 0.000 0.538 217 G N 0.395 109.177 108.800 -0.029 0.000 3.337 217 G HA2 0.428 4.385 3.960 -0.005 0.000 0.246 217 G HA3 0.428 4.385 3.960 -0.005 0.000 0.246 217 G C 1.243 176.138 174.900 -0.009 0.000 1.131 217 G CA 0.074 45.163 45.100 -0.018 0.000 0.773 217 G HN 0.502 nan 8.290 nan 0.000 0.544 218 G N 0.920 109.716 108.800 -0.007 0.000 2.469 218 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.220 218 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.220 218 G C 1.533 176.431 174.900 -0.004 0.000 1.136 218 G CA 0.761 45.861 45.100 -0.000 0.000 0.759 218 G HN 0.476 nan 8.290 nan 0.000 0.562 219 Q N 0.172 119.969 119.800 -0.006 0.000 2.360 219 Q HA 0.336 4.673 4.340 -0.005 0.000 0.202 219 Q C 1.749 177.740 176.000 -0.015 0.000 0.915 219 Q CA -0.014 55.785 55.803 -0.007 0.000 0.943 219 Q CB 0.806 29.546 28.738 0.003 0.000 1.064 219 Q HN 0.412 nan 8.270 nan 0.000 0.511 220 S N -0.727 114.963 115.700 -0.017 0.000 3.651 220 S HA 0.243 4.710 4.470 -0.005 0.000 0.201 220 S C 1.491 176.077 174.600 -0.024 0.000 1.028 220 S CA -0.523 57.664 58.200 -0.022 0.000 1.564 220 S CB -0.296 62.891 63.200 -0.021 0.000 0.787 220 S HN 0.134 nan 8.310 nan 0.000 0.627 221 I N 1.744 122.303 120.570 -0.018 0.000 2.194 221 I HA -0.275 3.892 4.170 -0.005 0.000 0.246 221 I C 2.701 178.813 176.117 -0.008 0.000 1.093 221 I CA 1.456 62.747 61.300 -0.015 0.000 1.355 221 I CB -0.373 37.623 38.000 -0.007 0.000 1.046 221 I HN 0.368 nan 8.210 nan 0.000 0.413 222 R N 0.568 121.070 120.500 0.003 0.000 2.103 222 R HA -0.193 4.145 4.340 -0.005 0.000 0.242 222 R C 2.353 178.642 176.300 -0.019 0.000 1.142 222 R CA 1.611 57.716 56.100 0.008 0.000 0.960 222 R CB -0.549 29.762 30.300 0.018 0.000 0.858 222 R HN 0.396 nan 8.270 nan 0.000 0.439 223 A N 0.375 123.180 122.820 -0.025 0.000 2.125 223 A HA -0.055 4.262 4.320 -0.005 0.000 0.219 223 A C 1.947 179.496 177.584 -0.058 0.000 1.156 223 A CA 1.550 53.565 52.037 -0.037 0.000 0.671 223 A CB -0.407 18.575 19.000 -0.030 0.000 0.794 223 A HN 0.471 nan 8.150 nan 0.000 0.459 224 G N -1.142 107.620 108.800 -0.063 0.000 3.337 224 G HA2 0.469 4.426 3.960 -0.005 0.000 0.246 224 G HA3 0.469 4.426 3.960 -0.005 0.000 0.246 224 G C 0.151 174.977 174.900 -0.124 0.000 1.131 224 G CA -0.202 44.849 45.100 -0.082 0.000 0.773 224 G HN 0.332 nan 8.290 nan 0.000 0.544 225 L N -0.337 120.796 121.223 -0.150 0.000 2.323 225 L HA 0.464 4.801 4.340 -0.005 0.000 0.265 225 L C -2.417 174.207 176.870 -0.409 0.000 1.012 225 L CA -2.434 52.226 54.840 -0.299 0.000 0.820 225 L CB 2.114 44.084 42.059 -0.148 0.000 1.334 225 L HN -0.229 nan 8.230 nan 0.000 0.427 226 P HA 0.010 nan 4.420 nan 0.000 0.265 226 P C 0.167 177.281 177.300 -0.310 0.000 1.193 226 P CA 0.090 62.815 63.100 -0.625 0.000 0.765 226 P CB 0.924 31.917 31.700 -1.178 0.000 0.823 227 A N 3.871 126.657 122.820 -0.056 0.000 1.986 227 A HA -0.234 4.083 4.320 -0.005 0.000 0.220 227 A C 1.721 179.390 177.584 0.142 0.000 1.171 227 A CA 1.736 53.796 52.037 0.038 0.000 0.640 227 A CB -1.283 17.742 19.000 0.042 0.000 0.811 227 A HN 0.775 nan 8.150 nan 0.000 0.451 228 H N -3.483 115.608 119.070 0.035 0.000 2.551 228 H HA -0.017 4.536 4.556 -0.005 0.000 0.266 228 H C -0.243 175.269 175.328 0.307 0.000 0.977 228 H CA -0.151 55.983 56.048 0.144 0.000 1.163 228 H CB -0.644 29.202 29.762 0.140 0.000 1.381 228 H HN 0.494 nan 8.280 nan 0.000 0.581 229 W N 1.916 123.049 121.300 -0.279 0.000 2.181 229 W HA 0.299 4.956 4.660 -0.005 0.000 0.335 229 W C 0.005 176.518 176.519 -0.009 0.000 1.310 229 W CA -0.928 56.303 57.345 -0.189 0.000 1.226 229 W CB 0.483 29.844 29.460 -0.164 0.000 1.155 229 W HN -0.219 nan 8.180 nan 0.000 0.565 230 V N 4.384 124.451 119.914 0.255 0.000 2.546 230 V HA 0.454 4.571 4.120 -0.005 0.000 0.284 230 V C -0.002 176.306 176.094 0.357 0.000 1.050 230 V CA -0.774 61.663 62.300 0.229 0.000 0.981 230 V CB 1.043 32.930 31.823 0.106 0.000 0.990 230 V HN 0.248 nan 8.190 nan 0.000 0.474 231 V N 3.091 123.174 119.914 0.281 0.000 2.760 231 V HA 0.788 4.905 4.120 -0.005 0.000 0.309 231 V C 0.281 176.523 176.094 0.246 0.000 1.077 231 V CA -0.463 62.003 62.300 0.278 0.000 0.910 231 V CB 2.176 34.106 31.823 0.177 0.000 1.008 231 V HN 0.960 nan 8.190 nan 0.000 0.424 232 G N 2.817 111.780 108.800 0.272 0.000 2.478 232 G HA2 0.756 4.713 3.960 -0.005 0.000 0.317 232 G HA3 0.756 4.713 3.960 -0.005 0.000 0.317 232 G C -1.341 173.637 174.900 0.131 0.000 1.259 232 G CA -0.239 44.992 45.100 0.219 0.000 0.933 232 G HN 0.794 nan 8.290 nan 0.000 0.478 233 D N 0.451 120.911 120.400 0.100 0.000 2.615 233 D HA 0.562 5.199 4.640 -0.005 0.000 0.267 233 D C -1.411 174.924 176.300 0.058 0.000 1.236 233 D CA -0.893 53.147 54.000 0.066 0.000 0.839 233 D CB 2.473 43.301 40.800 0.046 0.000 1.380 233 D HN 0.279 nan 8.370 nan 0.000 0.433 234 K N 0.614 121.043 120.400 0.049 0.000 2.601 234 K HA 0.402 4.720 4.320 -0.005 0.000 0.249 234 K C -0.853 175.766 176.600 0.031 0.000 0.966 234 K CA -0.292 56.020 56.287 0.042 0.000 0.827 234 K CB 1.447 33.985 32.500 0.063 0.000 1.178 234 K HN 0.601 nan 8.250 nan 0.000 0.437 235 T N -0.162 114.391 114.554 -0.001 0.000 2.862 235 T HA 0.885 5.232 4.350 -0.005 0.000 0.276 235 T C 0.297 174.960 174.700 -0.061 0.000 0.974 235 T CA -0.648 61.435 62.100 -0.028 0.000 0.966 235 T CB 1.614 70.444 68.868 -0.064 0.000 1.072 235 T HN 0.604 nan 8.240 nan 0.000 0.538 236 G N -1.168 107.565 108.800 -0.113 0.000 2.732 236 G HA2 0.694 4.651 3.960 -0.005 0.000 0.296 236 G HA3 0.694 4.651 3.960 -0.005 0.000 0.296 236 G C -1.702 173.004 174.900 -0.323 0.000 1.448 236 G CA -0.521 44.470 45.100 -0.181 0.000 0.911 236 G HN 1.119 nan 8.290 nan 0.000 0.528 237 A N -0.320 122.201 122.820 -0.498 0.000 2.517 237 A HA 0.904 5.221 4.320 -0.005 0.000 0.297 237 A C -0.117 177.149 177.584 -0.529 0.000 1.050 237 A CA -0.078 51.445 52.037 -0.857 0.000 0.694 237 A CB 0.728 18.544 19.000 -1.974 0.000 1.277 237 A HN 2.471 nan 8.150 nan 0.000 0.400 241 Y N 0.740 121.073 120.300 0.055 0.000 3.929 241 Y HA -0.111 4.438 4.550 -0.003 0.000 0.225 241 Y C 1.356 177.285 175.900 0.049 0.000 1.200 241 Y CA 1.416 59.529 58.100 0.021 0.000 1.791 241 Y CB -1.638 36.816 38.460 -0.009 0.000 1.561 241 Y HN 0.866 nan 8.280 nan 0.000 0.657 242 G N -0.225 108.689 108.800 0.190 0.000 2.269 242 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.277 242 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.277 242 G C 0.266 175.398 174.900 0.387 0.000 1.008 242 G CA 0.594 45.871 45.100 0.295 0.000 0.774 242 G HN 0.583 nan 8.290 nan 0.000 0.511 243 T N 1.537 116.279 114.554 0.313 0.000 2.829 243 T HA 0.443 4.790 4.350 -0.005 0.000 0.293 243 T C 0.493 175.269 174.700 0.127 0.000 0.970 243 T CA 1.065 63.271 62.100 0.176 0.000 1.168 243 T CB 0.810 69.740 68.868 0.103 0.000 0.911 243 T HN 0.331 nan 8.240 nan 0.000 0.535 244 T N 5.620 120.276 114.554 0.169 0.000 2.847 244 T HA 0.453 4.800 4.350 -0.005 0.000 0.291 244 T C -0.256 174.504 174.700 0.100 0.000 0.998 244 T CA -1.036 61.111 62.100 0.078 0.000 0.967 244 T CB 0.838 69.838 68.868 0.219 0.000 0.954 244 T HN 0.431 nan 8.240 nan 0.000 0.441 245 N N 1.985 120.694 118.700 0.015 0.000 2.453 245 N HA 0.765 5.502 4.740 -0.005 0.000 0.290 245 N C -1.411 174.157 175.510 0.096 0.000 1.250 245 N CA -0.679 52.451 53.050 0.133 0.000 0.815 245 N CB 2.042 40.602 38.487 0.122 0.000 1.381 245 N HN 0.607 nan 8.380 nan 0.000 0.510 246 D N 0.120 120.610 120.400 0.149 0.000 2.746 246 D HA 0.355 4.992 4.640 -0.005 0.000 0.211 246 D C -1.449 174.863 176.300 0.021 0.000 1.242 246 D CA -0.450 53.587 54.000 0.061 0.000 0.790 246 D CB 1.046 41.855 40.800 0.015 0.000 1.744 246 D HN 0.501 nan 8.370 nan 0.000 0.520 247 I N 0.034 120.616 120.570 0.019 0.000 2.533 247 I HA 0.996 5.163 4.170 -0.005 0.000 0.290 247 I C -1.147 174.964 176.117 -0.009 0.000 1.056 247 I CA -0.681 60.602 61.300 -0.028 0.000 1.057 247 I CB 1.893 39.890 38.000 -0.005 0.000 1.240 247 I HN 0.423 nan 8.210 nan 0.000 0.423 248 A N 5.001 127.800 122.820 -0.036 0.000 2.587 248 A HA 0.840 5.157 4.320 -0.005 0.000 0.293 248 A C -1.358 176.177 177.584 -0.082 0.000 1.087 248 A CA -0.701 51.322 52.037 -0.024 0.000 0.692 248 A CB 2.060 21.059 19.000 -0.002 0.000 1.291 248 A HN 0.587 nan 8.150 nan 0.000 0.407 249 V N 1.547 121.400 119.914 -0.102 0.000 2.384 249 V HA 0.516 4.633 4.120 -0.005 0.000 0.287 249 V C -0.536 175.339 176.094 -0.366 0.000 1.020 249 V CA -0.082 62.033 62.300 -0.308 0.000 0.850 249 V CB 0.832 32.436 31.823 -0.365 0.000 0.987 249 V HN 0.627 nan 8.190 nan 0.000 0.436 250 I N 3.749 124.039 120.570 -0.466 0.000 2.465 250 I HA 0.419 4.586 4.170 -0.005 0.000 0.291 250 I C -0.802 175.044 176.117 -0.452 0.000 1.014 250 I CA -0.366 60.776 61.300 -0.262 0.000 1.093 250 I CB 2.089 40.042 38.000 -0.079 0.000 1.267 250 I HN 0.524 nan 8.210 nan 0.000 0.431 251 W N 7.935 129.143 121.300 -0.152 0.000 2.299 251 W HA 0.326 4.982 4.660 -0.005 0.000 0.319 251 W C -2.464 173.763 176.519 -0.487 0.000 1.008 251 W CA -1.444 55.752 57.345 -0.248 0.000 1.384 251 W CB 1.518 30.890 29.460 -0.147 0.000 1.220 251 W HN 0.187 nan 8.180 nan 0.000 0.402 255 D N 0.973 121.355 120.400 -0.029 0.000 2.358 255 D HA 0.169 4.806 4.640 -0.005 0.000 0.224 255 D C 0.253 176.538 176.300 -0.025 0.000 1.123 255 D CA -0.040 53.953 54.000 -0.012 0.000 0.833 255 D CB 0.153 40.955 40.800 0.004 0.000 0.946 255 D HN -0.039 nan 8.370 nan 0.000 0.505 256 R N 0.348 120.802 120.500 -0.076 0.000 2.553 256 R HA 0.659 4.996 4.340 -0.005 0.000 0.263 256 R C 0.128 176.379 176.300 -0.082 0.000 1.066 256 R CA -0.451 55.594 56.100 -0.091 0.000 1.135 256 R CB 0.808 31.017 30.300 -0.151 0.000 1.148 256 R HN 0.104 nan 8.270 nan 0.000 0.558 257 A N 2.816 125.584 122.820 -0.086 0.000 2.531 257 A HA 0.232 4.549 4.320 -0.005 0.000 0.236 257 A C -2.085 175.383 177.584 -0.193 0.000 1.062 257 A CA -0.911 51.071 52.037 -0.090 0.000 0.760 257 A CB -0.435 18.516 19.000 -0.082 0.000 0.995 257 A HN 0.431 nan 8.150 nan 0.000 0.501 258 P HA 0.276 nan 4.420 nan 0.000 0.269 258 P C -0.836 176.216 177.300 -0.413 0.000 1.217 258 P CA 0.215 62.971 63.100 -0.574 0.000 0.783 258 P CB 0.348 31.559 31.700 -0.815 0.000 0.898 259 L N 1.052 122.011 121.223 -0.440 0.000 2.362 259 L HA 0.562 4.899 4.340 -0.005 0.000 0.271 259 L C -0.608 176.092 176.870 -0.282 0.000 1.002 259 L CA -1.149 53.521 54.840 -0.283 0.000 0.818 259 L CB 2.158 44.091 42.059 -0.210 0.000 1.298 259 L HN 0.020 nan 8.230 nan 0.000 0.420 260 V N 3.755 123.549 119.914 -0.200 0.000 2.378 260 V HA 0.473 4.590 4.120 -0.005 0.000 0.288 260 V C -0.619 175.400 176.094 -0.126 0.000 1.016 260 V CA -0.452 61.746 62.300 -0.171 0.000 0.840 260 V CB 1.956 33.691 31.823 -0.147 0.000 0.994 260 V HN 0.451 nan 8.190 nan 0.000 0.431 261 L N 6.508 127.662 121.223 -0.116 0.000 2.385 261 L HA 0.821 5.158 4.340 -0.005 0.000 0.273 261 L C -0.916 175.877 176.870 -0.128 0.000 0.990 261 L CA -0.174 54.604 54.840 -0.104 0.000 0.821 261 L CB 2.173 44.187 42.059 -0.074 0.000 1.279 261 L HN 0.397 nan 8.230 nan 0.000 0.412 262 V N 3.095 122.902 119.914 -0.178 0.000 2.487 262 V HA 0.648 4.765 4.120 -0.005 0.000 0.298 262 V C -0.374 175.532 176.094 -0.313 0.000 1.028 262 V CA -0.253 61.866 62.300 -0.302 0.000 0.860 262 V CB 2.053 33.601 31.823 -0.458 0.000 0.991 262 V HN 0.864 nan 8.190 nan 0.000 0.427 263 T N 1.833 116.231 114.554 -0.261 0.000 2.833 263 T HA 0.673 5.020 4.350 -0.005 0.000 0.297 263 T C -1.129 173.554 174.700 -0.027 0.000 1.015 263 T CA -0.585 61.425 62.100 -0.151 0.000 0.963 263 T CB 0.629 69.456 68.868 -0.069 0.000 0.955 263 T HN 0.274 nan 8.240 nan 0.000 0.449 264 Y N 2.455 122.604 120.300 -0.252 0.000 2.409 264 Y HA 0.799 5.347 4.550 -0.004 0.000 0.339 264 Y C -0.621 175.161 175.900 -0.196 0.000 1.033 264 Y CA -2.414 55.473 58.100 -0.356 0.000 1.094 264 Y CB 1.877 39.826 38.460 -0.852 0.000 1.210 264 Y HN 0.804 nan 8.280 nan 0.000 0.456 265 F N 1.179 121.135 119.950 0.010 0.000 2.615 265 F HA 0.575 5.100 4.527 -0.005 0.000 0.312 265 F C -0.928 174.997 175.800 0.209 0.000 1.119 265 F CA -0.416 57.660 58.000 0.128 0.000 0.979 265 F CB 2.017 41.072 39.000 0.092 0.000 1.266 265 F HN 0.400 nan 8.300 nan 0.000 0.444 266 T N 4.418 118.687 114.554 -0.475 0.000 2.883 266 T HA 0.584 4.931 4.350 -0.005 0.000 0.301 266 T C -1.409 172.962 174.700 -0.549 0.000 1.158 266 T CA -0.344 61.561 62.100 -0.326 0.000 1.007 266 T CB 1.818 70.677 68.868 -0.016 0.000 1.186 266 T HN 0.756 nan 8.240 nan 0.000 0.499 267 Q N 1.723 121.383 119.800 -0.234 0.000 2.445 267 Q HA 0.406 4.743 4.340 -0.005 0.000 0.281 267 Q C -1.883 174.143 176.000 0.042 0.000 1.101 267 Q CA -2.164 53.560 55.803 -0.132 0.000 0.833 267 Q CB 1.774 30.485 28.738 -0.045 0.000 1.416 267 Q HN 0.319 nan 8.270 nan 0.000 0.451 268 P HA -0.134 nan 4.420 nan 0.000 0.217 268 P C -0.663 176.745 177.300 0.179 0.000 1.151 268 P CA 1.175 64.332 63.100 0.096 0.000 0.828 268 P CB 0.362 32.092 31.700 0.051 0.000 0.788 269 Q N -0.344 119.515 119.800 0.098 0.000 2.256 269 Q HA 0.148 4.485 4.340 -0.005 0.000 0.254 269 Q C 1.241 177.110 176.000 -0.217 0.000 0.916 269 Q CA -0.262 55.533 55.803 -0.012 0.000 0.932 269 Q CB 0.379 29.091 28.738 -0.044 0.000 1.207 269 Q HN -0.005 nan 8.270 nan 0.000 0.426 270 Q N 2.157 121.611 119.800 -0.577 0.000 2.181 270 Q HA -0.195 4.142 4.340 -0.005 0.000 0.205 270 Q C -0.205 175.478 176.000 -0.528 0.000 0.980 270 Q CA 2.003 57.112 55.803 -1.156 0.000 0.862 270 Q CB 0.259 28.435 28.738 -0.936 0.000 0.905 270 Q HN 0.850 nan 8.270 nan 0.000 0.429 271 D N -0.644 119.569 120.400 -0.311 0.000 2.358 271 D HA 0.265 4.902 4.640 -0.005 0.000 0.224 271 D C 0.039 176.226 176.300 -0.189 0.000 1.123 271 D CA 0.161 54.027 54.000 -0.224 0.000 0.833 271 D CB -0.168 40.527 40.800 -0.175 0.000 0.946 271 D HN 0.280 nan 8.370 nan 0.000 0.505 272 A N 0.853 123.584 122.820 -0.149 0.000 2.507 272 A HA 0.232 4.549 4.320 -0.005 0.000 0.235 272 A C 0.700 178.194 177.584 -0.149 0.000 1.070 272 A CA -0.182 51.802 52.037 -0.088 0.000 0.768 272 A CB 0.444 19.442 19.000 -0.003 0.000 1.011 272 A HN 0.015 nan 8.150 nan 0.000 0.502 273 K N 0.904 121.233 120.400 -0.117 0.000 2.185 273 K HA 0.147 4.464 4.320 -0.005 0.000 0.271 273 K C -0.348 176.250 176.600 -0.004 0.000 1.013 273 K CA -0.236 55.936 56.287 -0.193 0.000 0.943 273 K CB 0.481 32.916 32.500 -0.108 0.000 0.998 273 K HN 0.707 nan 8.250 nan 0.000 0.468 274 W N 1.734 123.062 121.300 0.047 0.000 2.158 274 W HA 0.097 4.755 4.660 -0.002 0.000 0.339 274 W C 0.746 177.314 176.519 0.082 0.000 1.294 274 W CA -0.266 57.124 57.345 0.075 0.000 1.231 274 W CB -0.013 29.469 29.460 0.037 0.000 1.143 274 W HN 0.179 nan 8.180 nan 0.000 0.571 275 R N 2.405 123.118 120.500 0.355 0.000 2.748 275 R HA 0.124 4.462 4.340 -0.005 0.000 0.283 275 R C 1.054 177.388 176.300 0.057 0.000 1.507 275 R CA -0.475 55.724 56.100 0.165 0.000 1.666 275 R CB 0.218 30.590 30.300 0.120 0.000 1.237 275 R HN 0.521 nan 8.270 nan 0.000 0.633 276 K N 0.617 121.063 120.400 0.075 0.000 2.211 276 K HA -0.169 4.148 4.320 -0.005 0.000 0.204 276 K C 1.245 177.825 176.600 -0.034 0.000 1.047 276 K CA 1.775 58.071 56.287 0.016 0.000 0.935 276 K CB 0.224 32.738 32.500 0.022 0.000 0.728 276 K HN 0.379 nan 8.250 nan 0.000 0.452 277 D N 0.739 121.117 120.400 -0.037 0.000 2.263 277 D HA -0.130 4.508 4.640 -0.005 0.000 0.208 277 D C 1.729 177.958 176.300 -0.118 0.000 0.971 277 D CA 0.867 54.830 54.000 -0.062 0.000 0.867 277 D CB -0.297 40.475 40.800 -0.046 0.000 0.929 277 D HN 0.014 nan 8.370 nan 0.000 0.492 278 V N 1.055 120.854 119.914 -0.190 0.000 2.453 278 V HA -0.171 3.946 4.120 -0.005 0.000 0.247 278 V C 2.770 178.718 176.094 -0.243 0.000 1.048 278 V CA 0.919 63.027 62.300 -0.320 0.000 1.049 278 V CB -0.430 30.960 31.823 -0.722 0.000 0.672 278 V HN 0.208 nan 8.190 nan 0.000 0.457 279 L N 0.161 121.283 121.223 -0.168 0.000 2.056 279 L HA -0.102 4.235 4.340 -0.005 0.000 0.207 279 L C 2.760 179.578 176.870 -0.086 0.000 1.078 279 L CA 1.502 56.281 54.840 -0.102 0.000 0.749 279 L CB -0.905 41.124 42.059 -0.049 0.000 0.901 279 L HN 0.355 nan 8.230 nan 0.000 0.433 280 A N 0.322 123.094 122.820 -0.079 0.000 1.902 280 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 280 A C 2.558 180.095 177.584 -0.079 0.000 1.181 280 A CA 1.721 53.717 52.037 -0.068 0.000 0.623 280 A CB -0.598 18.367 19.000 -0.059 0.000 0.818 280 A HN 0.393 nan 8.150 nan 0.000 0.443 281 A N -0.096 122.666 122.820 -0.096 0.000 1.873 281 A HA 0.180 4.497 4.320 -0.005 0.000 0.215 281 A C 2.526 180.051 177.584 -0.100 0.000 1.186 281 A CA 2.061 54.039 52.037 -0.098 0.000 0.616 281 A CB -1.083 17.849 19.000 -0.113 0.000 0.823 281 A HN 1.057 nan 8.150 nan 0.000 0.442 282 A N -0.014 122.736 122.820 -0.116 0.000 1.883 282 A HA 0.092 4.409 4.320 -0.005 0.000 0.217 282 A C 2.531 180.067 177.584 -0.079 0.000 1.186 282 A CA 2.376 54.346 52.037 -0.112 0.000 0.624 282 A CB -1.119 17.810 19.000 -0.119 0.000 0.822 282 A HN 1.100 nan 8.150 nan 0.000 0.444 283 A N -0.270 122.510 122.820 -0.066 0.000 1.877 283 A HA -0.203 4.114 4.320 -0.005 0.000 0.216 283 A C 2.149 179.711 177.584 -0.036 0.000 1.186 283 A CA 2.112 54.125 52.037 -0.041 0.000 0.620 283 A CB -0.525 18.454 19.000 -0.034 0.000 0.822 283 A HN 0.573 nan 8.150 nan 0.000 0.443 284 K N -0.367 119.999 120.400 -0.057 0.000 2.103 284 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 284 K C 1.786 178.359 176.600 -0.046 0.000 1.048 284 K CA 1.675 57.924 56.287 -0.063 0.000 0.930 284 K CB -0.309 32.147 32.500 -0.073 0.000 0.716 284 K HN 0.550 nan 8.250 nan 0.000 0.444 285 I N 0.699 121.240 120.570 -0.048 0.000 2.193 285 I HA -0.220 3.947 4.170 -0.005 0.000 0.240 285 I C 2.234 178.338 176.117 -0.020 0.000 1.084 285 I CA 1.061 62.337 61.300 -0.040 0.000 1.365 285 I CB -0.173 37.791 38.000 -0.060 0.000 1.064 285 I HN 0.095 nan 8.210 nan 0.000 0.410 286 V N -1.816 118.086 119.914 -0.019 0.000 3.041 286 V HA -0.076 4.042 4.120 -0.005 0.000 0.260 286 V C 2.063 178.173 176.094 0.028 0.000 1.105 286 V CA 1.732 64.031 62.300 -0.001 0.000 1.125 286 V CB -1.199 30.618 31.823 -0.011 0.000 0.730 286 V HN 0.574 nan 8.190 nan 0.000 0.479 287 T N -3.132 111.454 114.554 0.052 0.000 3.086 287 T HA 0.147 4.494 4.350 -0.005 0.000 0.250 287 T C 0.802 175.600 174.700 0.162 0.000 1.074 287 T CA -0.035 62.147 62.100 0.135 0.000 0.988 287 T CB -0.215 68.798 68.868 0.241 0.000 0.988 287 T HN 0.496 nan 8.240 nan 0.000 0.530 288 E N 1.814 122.059 120.200 0.075 0.000 2.480 288 E HA 0.246 4.593 4.350 -0.005 0.000 0.258 288 E C 1.355 178.010 176.600 0.091 0.000 0.984 288 E CA 1.226 57.662 56.400 0.060 0.000 0.930 288 E CB 0.054 29.764 29.700 0.017 0.000 0.936 288 E HN 0.630 nan 8.360 nan 0.000 0.466 289 G N 4.337 113.210 108.800 0.122 0.000 2.176 289 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.253 289 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.253 289 G C 0.366 175.348 174.900 0.136 0.000 0.979 289 G CA 0.500 45.669 45.100 0.115 0.000 0.641 289 G HN 0.478 nan 8.290 nan 0.000 0.530 290 K N 0.000 120.520 120.400 0.200 0.000 2.780 290 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 290 K CA 0.000 56.347 56.287 0.101 0.000 0.838 290 K CB 0.000 32.536 32.500 0.061 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543