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 3k17_1_C DATA FIRST_RESID 7 DATA SEQUENCE NKLQVKIPGK LYVAGEYAVV ESGHTAILTA VNRYITLTLE DSERNELWIP DATA SEQUENCE HYENPVSWPI GGELKPDGEH WTFTAEAINI ATTFLKSEGI ELTPVKXVIE DATA SEQUENCE TELIDQSGAK YGLGSSAAAT VAVINALXTK FYPEISXLKK FKLAALSHLV DATA SEQUENCE VQGNGSCGDI ASCXYGGWIA YTTFDQEWVK HRLAYKSLEW FXKEPWPXLQ DATA SEQUENCE IETLEEPVPT FSVGWTGTPV STGKLVSQIH AFKQEDSKNY QHFLTRNNEI DATA SEQUENCE XKQIIQAFHT KDEELLYSSI KENRRILQEL GTKAGVNIET SLLKELADSA DATA SEQUENCE ENXGGAGKSS GSGGGDCGIA FSKTKELAEK LVNEWEKLGI KHLPFHTGRV DATA SEQUENCE QITEG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.491 175.510 -0.032 0.000 1.280 7 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 7 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 8 K N 1.400 121.780 120.400 -0.034 0.000 2.400 8 K HA 0.623 4.943 4.320 0.000 0.000 0.246 8 K C -1.318 175.261 176.600 -0.036 0.000 0.995 8 K CA -1.111 55.156 56.287 -0.034 0.000 0.840 8 K CB 2.206 34.685 32.500 -0.034 0.000 1.293 8 K HN 0.305 nan 8.250 nan 0.000 0.445 9 L N 1.658 122.861 121.223 -0.032 0.000 2.287 9 L HA 0.299 4.639 4.340 0.000 0.000 0.287 9 L C -0.914 175.942 176.870 -0.023 0.000 1.022 9 L CA 0.091 54.912 54.840 -0.032 0.000 0.814 9 L CB 1.388 43.426 42.059 -0.035 0.000 1.217 9 L HN 0.577 nan 8.230 nan 0.000 0.420 10 Q N 4.135 123.916 119.800 -0.031 0.000 2.333 10 Q HA 0.617 4.957 4.340 0.000 0.000 0.265 10 Q C -1.821 174.160 176.000 -0.032 0.000 0.989 10 Q CA -0.702 55.082 55.803 -0.032 0.000 0.842 10 Q CB 1.804 30.513 28.738 -0.047 0.000 1.262 10 Q HN 0.615 nan 8.270 nan 0.000 0.451 11 V N 4.831 124.736 119.914 -0.016 0.000 2.378 11 V HA 0.389 4.509 4.120 0.000 0.000 0.288 11 V C -0.684 175.405 176.094 -0.010 0.000 1.016 11 V CA -0.713 61.581 62.300 -0.010 0.000 0.840 11 V CB 1.614 33.447 31.823 0.016 0.000 0.994 11 V HN 0.698 nan 8.190 nan 0.000 0.431 12 K N 5.609 125.985 120.400 -0.039 0.000 2.293 12 K HA 0.604 4.924 4.320 0.000 0.000 0.267 12 K C -1.123 175.533 176.600 0.093 0.000 1.010 12 K CA -0.600 55.661 56.287 -0.044 0.000 0.875 12 K CB 1.597 33.914 32.500 -0.305 0.000 1.106 12 K HN 0.419 nan 8.250 nan 0.000 0.450 13 I N 5.730 126.418 120.570 0.196 0.000 2.362 13 I HA 0.288 4.458 4.170 0.000 0.000 0.289 13 I C -2.089 174.178 176.117 0.250 0.000 0.994 13 I CA -3.127 58.288 61.300 0.191 0.000 1.158 13 I CB 1.055 39.108 38.000 0.089 0.000 1.315 13 I HN 0.381 nan 8.210 nan 0.000 0.451 14 P HA 0.161 nan 4.420 nan 0.000 0.274 14 P C 0.179 177.369 177.300 -0.182 0.000 1.231 14 P CA -0.037 62.911 63.100 -0.254 0.000 0.790 14 P CB 1.222 32.770 31.700 -0.254 0.000 0.951 15 G N 2.236 110.892 108.800 -0.239 0.000 2.653 15 G HA2 0.450 4.410 3.960 0.000 0.000 0.265 15 G HA3 0.450 4.410 3.960 0.000 0.000 0.265 15 G C -0.374 174.439 174.900 -0.145 0.000 1.237 15 G CA -0.378 44.637 45.100 -0.142 0.000 0.946 15 G HN 0.665 nan 8.290 nan 0.000 0.522 16 K N -1.721 118.605 120.400 -0.123 0.000 2.443 16 K HA 0.775 5.095 4.320 0.000 0.000 0.251 16 K C -1.279 175.247 176.600 -0.123 0.000 0.972 16 K CA -0.867 55.322 56.287 -0.162 0.000 0.833 16 K CB 2.042 34.404 32.500 -0.229 0.000 1.317 16 K HN 0.315 nan 8.250 nan 0.000 0.441 17 L N 2.298 123.424 121.223 -0.161 0.000 2.470 17 L HA 0.422 4.762 4.340 0.000 0.000 0.268 17 L C -1.247 175.557 176.870 -0.110 0.000 0.964 17 L CA -1.051 53.751 54.840 -0.062 0.000 0.839 17 L CB 1.621 43.699 42.059 0.032 0.000 1.276 17 L HN 0.643 nan 8.230 nan 0.000 0.403 18 Y N 2.265 122.562 120.300 -0.006 0.000 2.425 18 Y HA 0.075 4.625 4.550 0.000 0.000 0.331 18 Y C 0.960 176.907 175.900 0.079 0.000 1.157 18 Y CA 0.285 58.394 58.100 0.015 0.000 1.372 18 Y CB 1.244 39.716 38.460 0.020 0.000 1.253 18 Y HN 0.304 nan 8.280 nan 0.000 0.536 19 V N 1.914 121.981 119.914 0.256 0.000 3.048 19 V HA 0.383 4.503 4.120 0.000 0.000 0.241 19 V C 0.488 176.788 176.094 0.343 0.000 1.129 19 V CA 0.883 63.378 62.300 0.326 0.000 1.128 19 V CB 0.082 32.135 31.823 0.382 0.000 0.849 19 V HN 0.780 nan 8.190 nan 0.000 0.475 20 A N -1.659 121.344 122.820 0.305 0.000 2.612 20 A HA 0.618 4.938 4.320 0.000 0.000 0.293 20 A C 0.615 178.334 177.584 0.226 0.000 1.075 20 A CA 0.265 52.455 52.037 0.255 0.000 0.680 20 A CB 0.993 20.136 19.000 0.238 0.000 1.279 20 A HN 1.208 nan 8.150 nan 0.000 0.411 21 G N 0.035 108.940 108.800 0.175 0.000 2.141 21 G HA2 -0.147 3.813 3.960 0.000 0.000 0.242 21 G HA3 -0.147 3.813 3.960 0.000 0.000 0.242 21 G C -0.054 174.916 174.900 0.117 0.000 0.982 21 G CA 0.578 45.759 45.100 0.135 0.000 0.662 21 G HN 1.010 nan 8.290 nan 0.000 0.527 22 E N -1.254 118.995 120.200 0.083 0.000 2.436 22 E HA 0.452 4.802 4.350 0.000 0.000 0.262 22 E C 1.037 177.748 176.600 0.185 0.000 1.063 22 E CA 0.386 56.722 56.400 -0.108 0.000 0.944 22 E CB 0.154 29.753 29.700 -0.168 0.000 0.950 22 E HN 0.479 nan 8.360 nan 0.000 0.444 23 Y N -0.439 119.890 120.300 0.049 0.000 2.760 23 Y HA -0.426 4.124 4.550 0.000 0.000 0.484 23 Y C 1.822 177.895 175.900 0.289 0.000 1.172 23 Y CA 1.667 59.881 58.100 0.190 0.000 2.808 23 Y CB -1.866 36.726 38.460 0.220 0.000 0.948 23 Y HN 0.584 nan 8.280 nan 0.000 0.551 24 A N -0.003 123.091 122.820 0.458 0.000 1.930 24 A HA -0.029 4.291 4.320 0.000 0.000 0.217 24 A C 2.128 179.748 177.584 0.061 0.000 1.175 24 A CA 2.014 54.127 52.037 0.125 0.000 0.627 24 A CB -0.961 17.912 19.000 -0.212 0.000 0.815 24 A HN 0.645 nan 8.150 nan 0.000 0.443 25 V N 0.075 120.057 119.914 0.114 0.000 2.867 25 V HA -0.172 3.948 4.120 0.000 0.000 0.260 25 V C 2.288 178.453 176.094 0.118 0.000 1.099 25 V CA 1.936 64.322 62.300 0.144 0.000 1.122 25 V CB -0.428 31.509 31.823 0.190 0.000 0.708 25 V HN 0.347 nan 8.190 nan 0.000 0.490 26 V N -0.080 119.891 119.914 0.095 0.000 2.469 26 V HA -0.103 4.017 4.120 0.000 0.000 0.251 26 V C 1.225 177.363 176.094 0.073 0.000 1.064 26 V CA 1.170 63.526 62.300 0.094 0.000 1.066 26 V CB -0.579 31.334 31.823 0.150 0.000 0.667 26 V HN 0.557 nan 8.190 nan 0.000 0.461 27 E N 0.868 121.088 120.200 0.033 0.000 2.338 27 E HA 0.237 4.587 4.350 0.000 0.000 0.272 27 E C 0.205 176.848 176.600 0.072 0.000 1.029 27 E CA -0.060 56.334 56.400 -0.010 0.000 0.872 27 E CB 0.993 30.520 29.700 -0.288 0.000 1.015 27 E HN 0.281 nan 8.360 nan 0.000 0.417 28 S N 0.947 116.691 115.700 0.073 0.000 2.552 28 S HA 0.270 4.740 4.470 0.000 0.000 0.289 28 S C 1.275 175.957 174.600 0.137 0.000 1.304 28 S CA 0.584 58.818 58.200 0.058 0.000 1.063 28 S CB 0.426 63.659 63.200 0.054 0.000 0.848 28 S HN 0.772 nan 8.310 nan 0.000 0.499 29 G N 1.783 110.609 108.800 0.044 0.000 2.179 29 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 29 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 29 G C -0.179 174.663 174.900 -0.096 0.000 0.977 29 G CA 0.253 45.341 45.100 -0.021 0.000 0.641 29 G HN 0.767 nan 8.290 nan 0.000 0.533 30 H N 0.195 119.221 119.070 -0.073 0.000 2.496 30 H HA 0.705 5.262 4.556 0.000 0.000 0.342 30 H C 0.463 175.750 175.328 -0.068 0.000 1.170 30 H CA 0.619 56.625 56.048 -0.070 0.000 1.274 30 H CB 1.409 31.141 29.762 -0.050 0.000 1.538 30 H HN 0.151 nan 8.280 nan 0.000 0.542 31 T N 0.969 115.532 114.554 0.015 0.000 2.918 31 T HA 0.793 5.143 4.350 0.000 0.000 0.286 31 T C -0.557 174.198 174.700 0.091 0.000 1.026 31 T CA -0.646 61.459 62.100 0.010 0.000 1.031 31 T CB 1.515 70.347 68.868 -0.059 0.000 1.046 31 T HN 0.714 nan 8.240 nan 0.000 0.479 32 A N 1.889 124.799 122.820 0.151 0.000 2.566 32 A HA 0.829 5.149 4.320 0.000 0.000 0.292 32 A C -1.611 176.072 177.584 0.164 0.000 1.112 32 A CA -0.740 51.425 52.037 0.215 0.000 0.707 32 A CB 1.236 20.468 19.000 0.387 0.000 1.302 32 A HN 0.650 nan 8.150 nan 0.000 0.409 33 I N 0.995 121.664 120.570 0.165 0.000 2.433 33 I HA 0.607 4.777 4.170 0.000 0.000 0.292 33 I C -0.895 175.257 176.117 0.057 0.000 1.001 33 I CA -0.340 61.013 61.300 0.087 0.000 1.119 33 I CB 0.970 39.041 38.000 0.118 0.000 1.289 33 I HN 0.528 nan 8.210 nan 0.000 0.438 34 L N 3.985 125.160 121.223 -0.079 0.000 2.359 34 L HA 0.703 5.043 4.340 0.000 0.000 0.256 34 L C -0.020 176.611 176.870 -0.398 0.000 1.026 34 L CA -0.399 54.293 54.840 -0.246 0.000 0.828 34 L CB 2.224 44.045 42.059 -0.396 0.000 1.406 34 L HN 0.554 nan 8.230 nan 0.000 0.413 35 T N 0.150 114.342 114.554 -0.602 0.000 2.912 35 T HA 0.838 5.188 4.350 0.000 0.000 0.299 35 T C -0.954 173.447 174.700 -0.498 0.000 1.052 35 T CA -0.303 61.230 62.100 -0.944 0.000 0.996 35 T CB 1.416 69.069 68.868 -2.024 0.000 1.070 35 T HN 0.796 nan 8.240 nan 0.000 0.465 36 A N 2.786 125.383 122.820 -0.371 0.000 2.286 36 A HA 0.793 5.113 4.320 0.000 0.000 0.286 36 A C 0.275 177.771 177.584 -0.148 0.000 1.097 36 A CA -0.400 51.508 52.037 -0.215 0.000 0.821 36 A CB 0.365 19.273 19.000 -0.154 0.000 1.076 36 A HN 1.365 nan 8.150 nan 0.000 0.490 37 V N -0.312 119.507 119.914 -0.158 0.000 2.919 37 V HA 0.531 4.651 4.120 0.000 0.000 0.316 37 V C 0.232 176.081 176.094 -0.409 0.000 1.077 37 V CA -0.763 61.439 62.300 -0.163 0.000 0.977 37 V CB 1.930 33.751 31.823 -0.004 0.000 1.039 37 V HN 0.916 nan 8.190 nan 0.000 0.441 38 N N 1.583 120.042 118.700 -0.401 0.000 2.683 38 N HA 0.125 4.865 4.740 0.000 0.000 0.256 38 N C -0.074 175.191 175.510 -0.408 0.000 1.270 38 N CA -0.105 52.711 53.050 -0.390 0.000 0.954 38 N CB -0.545 37.887 38.487 -0.091 0.000 1.289 38 N HN 0.800 nan 8.380 nan 0.000 0.508 39 R N 0.632 120.761 120.500 -0.619 0.000 2.532 39 R HA 0.389 4.729 4.340 0.000 0.000 0.297 39 R C -1.141 174.866 176.300 -0.490 0.000 0.984 39 R CA -0.573 55.336 56.100 -0.319 0.000 0.884 39 R CB 1.302 31.507 30.300 -0.157 0.000 1.182 39 R HN 0.163 nan 8.270 nan 0.000 0.442 40 Y N 1.645 121.939 120.300 -0.010 0.000 2.630 40 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 40 Y C 0.230 176.127 175.900 -0.004 0.000 1.051 40 Y CA -1.334 56.760 58.100 -0.010 0.000 1.121 40 Y CB 1.484 39.936 38.460 -0.014 0.000 1.299 40 Y HN 0.194 nan 8.280 nan 0.000 0.498 41 I N 1.606 122.287 120.570 0.184 0.000 2.354 41 I HA 0.257 4.427 4.170 0.000 0.000 0.292 41 I C -0.522 175.663 176.117 0.113 0.000 0.989 41 I CA -0.375 60.989 61.300 0.107 0.000 1.188 41 I CB 1.320 39.365 38.000 0.075 0.000 1.342 41 I HN 0.646 nan 8.210 nan 0.000 0.457 42 T N 7.850 122.449 114.554 0.075 0.000 2.772 42 T HA 0.450 4.800 4.350 0.000 0.000 0.288 42 T C -0.208 174.515 174.700 0.040 0.000 0.994 42 T CA -0.356 61.768 62.100 0.040 0.000 0.951 42 T CB 1.172 70.046 68.868 0.010 0.000 0.933 42 T HN 0.360 nan 8.240 nan 0.000 0.447 43 L N 3.936 125.185 121.223 0.042 0.000 2.298 43 L HA 0.541 4.881 4.340 0.000 0.000 0.284 43 L C -0.479 176.414 176.870 0.038 0.000 1.013 43 L CA -0.345 54.530 54.840 0.058 0.000 0.824 43 L CB 1.043 43.151 42.059 0.081 0.000 1.221 43 L HN 0.545 nan 8.230 nan 0.000 0.418 44 T N 6.319 120.892 114.554 0.032 0.000 2.756 44 T HA 0.390 4.740 4.350 0.000 0.000 0.290 44 T C -0.463 174.255 174.700 0.030 0.000 0.985 44 T CA -0.232 61.874 62.100 0.010 0.000 0.955 44 T CB 1.158 70.013 68.868 -0.022 0.000 0.930 44 T HN 0.480 nan 8.240 nan 0.000 0.451 45 L N 4.270 125.511 121.223 0.030 0.000 2.325 45 L HA 0.762 5.102 4.340 0.000 0.000 0.278 45 L C -0.360 176.518 176.870 0.013 0.000 1.023 45 L CA -0.450 54.418 54.840 0.046 0.000 0.811 45 L CB 1.096 43.190 42.059 0.057 0.000 1.249 45 L HN 0.775 nan 8.230 nan 0.000 0.431 46 E N 2.392 122.605 120.200 0.022 0.000 2.430 46 E HA 0.323 4.673 4.350 0.000 0.000 0.279 46 E C -1.779 174.828 176.600 0.012 0.000 1.003 46 E CA -1.025 55.376 56.400 0.001 0.000 0.801 46 E CB 1.465 31.160 29.700 -0.007 0.000 1.313 46 E HN 0.418 nan 8.360 nan 0.000 0.459 47 D N 1.038 121.437 120.400 -0.002 0.000 2.372 47 D HA 0.310 4.950 4.640 0.000 0.000 0.243 47 D C -0.202 176.105 176.300 0.013 0.000 1.121 47 D CA 0.451 54.455 54.000 0.007 0.000 0.898 47 D CB 1.450 42.248 40.800 -0.004 0.000 1.202 47 D HN 0.545 nan 8.370 nan 0.000 0.428 48 S N 0.188 115.896 115.700 0.013 0.000 2.656 48 S HA 0.270 4.740 4.470 0.000 0.000 0.273 48 S C 0.605 175.201 174.600 -0.007 0.000 1.168 48 S CA -0.777 57.430 58.200 0.011 0.000 0.817 48 S CB 1.983 65.200 63.200 0.029 0.000 1.146 48 S HN 0.252 nan 8.310 nan 0.000 0.475 49 E N 0.755 120.950 120.200 -0.008 0.000 2.046 49 E HA 0.073 4.423 4.350 0.000 0.000 0.190 49 E C 0.197 176.765 176.600 -0.053 0.000 0.982 49 E CA 1.037 57.424 56.400 -0.022 0.000 0.800 49 E CB -0.035 29.657 29.700 -0.012 0.000 0.756 49 E HN 0.442 nan 8.360 nan 0.000 0.449 50 R N 0.989 121.448 120.500 -0.067 0.000 2.892 50 R HA 0.351 4.691 4.340 0.000 0.000 0.265 50 R C 0.072 176.249 176.300 -0.204 0.000 1.025 50 R CA -0.929 55.089 56.100 -0.137 0.000 0.982 50 R CB 0.295 30.525 30.300 -0.116 0.000 1.185 50 R HN -0.036 nan 8.270 nan 0.000 0.484 51 N N 1.738 120.184 118.700 -0.424 0.000 2.518 51 N HA 0.108 4.848 4.740 0.000 0.000 0.266 51 N C -0.649 174.598 175.510 -0.437 0.000 1.196 51 N CA 0.410 53.039 53.050 -0.702 0.000 0.947 51 N CB 0.771 38.163 38.487 -1.826 0.000 1.098 51 N HN 0.355 nan 8.380 nan 0.000 0.450 52 E N 0.799 120.924 120.200 -0.125 0.000 2.321 52 E HA 0.372 4.722 4.350 0.000 0.000 0.278 52 E C -1.279 175.578 176.600 0.428 0.000 0.902 52 E CA -0.712 55.787 56.400 0.164 0.000 0.758 52 E CB 2.343 32.215 29.700 0.288 0.000 1.213 52 E HN 0.207 nan 8.360 nan 0.000 0.426 53 L N 3.109 124.578 121.223 0.411 0.000 2.406 53 L HA 0.576 4.916 4.340 0.000 0.000 0.272 53 L C -2.120 175.019 176.870 0.447 0.000 0.980 53 L CA -0.304 54.821 54.840 0.475 0.000 0.831 53 L CB 0.719 42.999 42.059 0.369 0.000 1.253 53 L HN 0.477 nan 8.230 nan 0.000 0.406 54 W N 6.644 128.138 121.300 0.324 0.000 2.529 54 W HA 0.728 5.388 4.660 0.000 0.000 0.321 54 W C -0.192 176.482 176.519 0.258 0.000 1.047 54 W CA -0.631 56.902 57.345 0.314 0.000 1.216 54 W CB 1.474 31.055 29.460 0.202 0.000 1.357 54 W HN 0.503 nan 8.180 nan 0.000 0.489 55 I N 0.970 121.794 120.570 0.424 0.000 2.785 55 I HA 0.599 4.769 4.170 0.000 0.000 0.302 55 I C -1.901 174.336 176.117 0.200 0.000 1.069 55 I CA -2.692 58.736 61.300 0.215 0.000 1.045 55 I CB 2.110 40.103 38.000 -0.013 0.000 1.236 55 I HN 0.168 nan 8.210 nan 0.000 0.429 56 P HA -0.281 nan 4.420 nan 0.000 0.224 56 P C 0.801 177.955 177.300 -0.243 0.000 1.130 56 P CA 2.054 65.088 63.100 -0.110 0.000 0.976 56 P CB -0.173 31.412 31.700 -0.192 0.000 0.781 57 H N -4.038 115.058 119.070 0.043 0.000 2.505 57 H HA 0.197 4.753 4.556 0.000 0.000 0.289 57 H C -0.174 174.901 175.328 -0.421 0.000 1.052 57 H CA 0.064 56.001 56.048 -0.186 0.000 1.156 57 H CB -0.347 29.226 29.762 -0.315 0.000 1.507 57 H HN 0.295 nan 8.280 nan 0.000 0.548 58 Y N 0.834 121.167 120.300 0.056 0.000 2.328 58 Y HA 0.156 4.707 4.550 0.000 0.000 0.333 58 Y C 1.154 177.141 175.900 0.145 0.000 0.958 58 Y CA -0.744 57.399 58.100 0.073 0.000 1.167 58 Y CB 1.405 39.892 38.460 0.045 0.000 1.151 58 Y HN -0.055 nan 8.280 nan 0.000 0.470 59 E N 1.386 121.709 120.200 0.204 0.000 2.482 59 E HA -0.084 4.266 4.350 0.000 0.000 0.196 59 E C -0.202 176.484 176.600 0.143 0.000 1.047 59 E CA 0.374 56.910 56.400 0.227 0.000 0.869 59 E CB 0.198 29.992 29.700 0.156 0.000 0.836 59 E HN 0.598 nan 8.360 nan 0.000 0.520 60 N N 1.228 119.955 118.700 0.044 0.000 2.354 60 N HA 0.188 4.928 4.740 0.000 0.000 0.287 60 N C -2.648 172.696 175.510 -0.277 0.000 1.016 60 N CA -1.560 51.378 53.050 -0.187 0.000 0.871 60 N CB 2.514 40.981 38.487 -0.032 0.000 1.299 60 N HN -0.186 nan 8.380 nan 0.000 0.482 61 P HA 0.174 nan 4.420 nan 0.000 0.279 61 P C -0.554 176.548 177.300 -0.329 0.000 1.276 61 P CA -0.384 62.339 63.100 -0.627 0.000 0.801 61 P CB 1.151 32.023 31.700 -1.380 0.000 1.127 62 V N -3.310 116.394 119.914 -0.350 0.000 2.881 62 V HA 0.812 4.932 4.120 0.000 0.000 0.316 62 V C -0.065 175.983 176.094 -0.077 0.000 1.070 62 V CA -0.724 61.350 62.300 -0.377 0.000 0.976 62 V CB 1.187 32.486 31.823 -0.873 0.000 1.038 62 V HN 0.714 nan 8.190 nan 0.000 0.446 63 S N 1.772 117.476 115.700 0.008 0.000 2.632 63 S HA 0.932 5.402 4.470 0.000 0.000 0.289 63 S C -1.473 173.283 174.600 0.261 0.000 1.115 63 S CA -0.435 57.827 58.200 0.103 0.000 0.889 63 S CB 1.785 64.943 63.200 -0.070 0.000 1.116 63 S HN 1.433 nan 8.310 nan 0.000 0.486 64 W N 1.644 122.878 121.300 -0.109 0.000 3.146 64 W HA 0.659 5.319 4.660 0.000 0.000 0.319 64 W C -3.098 173.384 176.519 -0.062 0.000 1.258 64 W CA -1.904 55.383 57.345 -0.097 0.000 1.189 64 W CB -0.163 29.232 29.460 -0.110 0.000 1.412 64 W HN 0.489 nan 8.180 nan 0.000 0.567 65 P HA 0.047 nan 4.420 nan 0.000 0.264 65 P C 0.076 177.290 177.300 -0.144 0.000 1.183 65 P CA 0.425 63.480 63.100 -0.075 0.000 0.763 65 P CB 1.026 32.731 31.700 0.009 0.000 0.807 66 I N 2.127 122.590 120.570 -0.179 0.000 2.752 66 I HA -0.012 4.158 4.170 0.000 0.000 0.286 66 I C 1.722 177.800 176.117 -0.066 0.000 1.180 66 I CA 1.257 62.462 61.300 -0.160 0.000 1.404 66 I CB -0.927 36.999 38.000 -0.124 0.000 1.389 66 I HN 0.777 nan 8.210 nan 0.000 0.549 67 G N 4.177 112.960 108.800 -0.028 0.000 2.184 67 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 67 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 67 G C 0.494 175.425 174.900 0.052 0.000 0.975 67 G CA -0.014 45.083 45.100 -0.005 0.000 0.642 67 G HN 0.950 nan 8.290 nan 0.000 0.536 68 G N -0.782 108.087 108.800 0.114 0.000 2.532 68 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 68 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 68 G C -0.195 174.829 174.900 0.206 0.000 1.349 68 G CA 0.219 45.401 45.100 0.137 0.000 1.038 68 G HN 0.556 nan 8.290 nan 0.000 0.518 69 E N -1.042 119.227 120.200 0.116 0.000 2.301 69 E HA 0.361 4.711 4.350 0.000 0.000 0.275 69 E C -1.180 175.394 176.600 -0.042 0.000 1.030 69 E CA -0.725 55.685 56.400 0.018 0.000 0.852 69 E CB 1.276 30.965 29.700 -0.018 0.000 1.060 69 E HN 0.209 nan 8.360 nan 0.000 0.401 70 L N 5.112 126.154 121.223 -0.302 0.000 2.276 70 L HA 0.308 4.648 4.340 0.000 0.000 0.286 70 L C -1.019 175.652 176.870 -0.332 0.000 1.024 70 L CA -0.203 54.327 54.840 -0.516 0.000 0.826 70 L CB 0.504 41.848 42.059 -1.192 0.000 1.211 70 L HN 0.543 nan 8.230 nan 0.000 0.422 71 K N 4.501 124.760 120.400 -0.235 0.000 3.029 71 K HA 0.554 4.874 4.320 0.000 0.000 0.169 71 K C -2.651 173.833 176.600 -0.194 0.000 1.090 71 K CA -1.276 54.898 56.287 -0.187 0.000 0.883 71 K CB 0.120 32.548 32.500 -0.121 0.000 1.080 71 K HN 0.342 nan 8.250 nan 0.000 0.613 72 P HA 0.138 nan 4.420 nan 0.000 0.272 72 P C -0.016 177.194 177.300 -0.150 0.000 1.240 72 P CA -0.444 62.472 63.100 -0.306 0.000 0.791 72 P CB 0.805 32.100 31.700 -0.675 0.000 0.978 73 D N -0.130 120.220 120.400 -0.084 0.000 2.144 73 D HA -0.007 4.634 4.640 0.000 0.000 0.207 73 D C 1.120 177.425 176.300 0.008 0.000 0.970 73 D CA 0.830 54.817 54.000 -0.022 0.000 0.853 73 D CB -0.762 40.044 40.800 0.010 0.000 1.007 73 D HN 0.507 nan 8.370 nan 0.000 0.469 74 G N 1.397 110.235 108.800 0.064 0.000 2.287 74 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 74 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 74 G C 0.760 175.550 174.900 -0.183 0.000 1.258 74 G CA -0.030 45.055 45.100 -0.024 0.000 0.884 74 G HN 0.151 nan 8.290 nan 0.000 0.518 75 E N 1.283 121.462 120.200 -0.034 0.000 2.347 75 E HA -0.178 4.172 4.350 0.000 0.000 0.196 75 E C 1.760 178.309 176.600 -0.085 0.000 1.008 75 E CA 0.893 57.266 56.400 -0.045 0.000 0.852 75 E CB -0.055 29.659 29.700 0.023 0.000 0.783 75 E HN 0.843 nan 8.360 nan 0.000 0.505 76 H N -1.985 116.982 119.070 -0.172 0.000 2.524 76 H HA -0.101 4.455 4.556 0.000 0.000 0.282 76 H C 0.771 175.863 175.328 -0.393 0.000 1.016 76 H CA 0.612 56.473 56.048 -0.311 0.000 1.270 76 H CB -0.751 28.692 29.762 -0.532 0.000 1.394 76 H HN 0.346 nan 8.280 nan 0.000 0.568 77 W N 1.807 122.828 121.300 -0.466 0.000 3.114 77 W HA 0.097 4.757 4.660 0.000 0.000 0.279 77 W C 2.091 178.480 176.519 -0.216 0.000 1.277 77 W CA 0.462 57.610 57.345 -0.329 0.000 1.630 77 W CB 0.288 29.492 29.460 -0.428 0.000 1.087 77 W HN 0.019 nan 8.180 nan 0.000 0.637 78 T N 1.135 115.665 114.554 -0.040 0.000 2.624 78 T HA -0.291 4.059 4.350 0.000 0.000 0.268 78 T C 1.411 176.010 174.700 -0.169 0.000 1.041 78 T CA 1.709 63.717 62.100 -0.153 0.000 1.159 78 T CB -0.748 67.945 68.868 -0.292 0.000 0.863 78 T HN -0.040 nan 8.240 nan 0.000 0.434 79 F N 1.861 121.788 119.950 -0.039 0.000 2.102 79 F HA -0.114 4.413 4.527 0.000 0.000 0.298 79 F C 3.020 178.817 175.800 -0.006 0.000 1.105 79 F CA 1.551 59.529 58.000 -0.036 0.000 1.239 79 F CB -1.287 37.698 39.000 -0.026 0.000 0.991 79 F HN 0.264 nan 8.300 nan 0.000 0.474 80 T N -2.068 112.610 114.554 0.207 0.000 2.821 80 T HA -0.078 4.272 4.350 0.000 0.000 0.267 80 T C 2.162 176.882 174.700 0.034 0.000 1.046 80 T CA 0.923 63.105 62.100 0.137 0.000 1.139 80 T CB -0.924 68.043 68.868 0.165 0.000 0.871 80 T HN 0.181 nan 8.240 nan 0.000 0.454 81 A N 1.845 124.656 122.820 -0.014 0.000 1.902 81 A HA -0.073 4.247 4.320 0.000 0.000 0.217 81 A C 2.305 179.809 177.584 -0.132 0.000 1.181 81 A CA 1.957 53.901 52.037 -0.154 0.000 0.623 81 A CB -0.887 18.009 19.000 -0.173 0.000 0.818 81 A HN 0.572 nan 8.150 nan 0.000 0.443 82 E N 0.242 120.394 120.200 -0.079 0.000 2.077 82 E HA -0.076 4.274 4.350 0.000 0.000 0.193 82 E C 1.978 178.566 176.600 -0.021 0.000 0.989 82 E CA 1.570 57.931 56.400 -0.064 0.000 0.800 82 E CB -0.418 29.241 29.700 -0.069 0.000 0.746 82 E HN 0.480 nan 8.360 nan 0.000 0.452 83 A N 0.337 123.169 122.820 0.020 0.000 1.902 83 A HA -0.120 4.200 4.320 0.000 0.000 0.217 83 A C 2.316 179.920 177.584 0.034 0.000 1.181 83 A CA 1.441 53.506 52.037 0.046 0.000 0.623 83 A CB -0.649 18.401 19.000 0.084 0.000 0.818 83 A HN 0.354 nan 8.150 nan 0.000 0.443 84 I N -0.016 120.548 120.570 -0.009 0.000 2.226 84 I HA -0.294 3.876 4.170 0.000 0.000 0.245 84 I C 2.263 178.368 176.117 -0.020 0.000 1.100 84 I CA 1.647 62.936 61.300 -0.017 0.000 1.374 84 I CB -0.499 37.399 38.000 -0.171 0.000 1.057 84 I HN 0.444 nan 8.210 nan 0.000 0.413 85 N N 0.758 119.415 118.700 -0.071 0.000 2.120 85 N HA -0.144 4.596 4.740 0.000 0.000 0.188 85 N C 1.961 177.479 175.510 0.012 0.000 1.024 85 N CA 1.111 54.133 53.050 -0.047 0.000 0.852 85 N CB -0.038 38.402 38.487 -0.079 0.000 1.003 85 N HN 0.269 nan 8.380 nan 0.000 0.424 86 I N 0.879 121.463 120.570 0.023 0.000 2.315 86 I HA -0.198 3.972 4.170 0.000 0.000 0.248 86 I C 2.407 178.594 176.117 0.116 0.000 1.117 86 I CA 0.531 61.865 61.300 0.056 0.000 1.404 86 I CB -0.244 37.775 38.000 0.031 0.000 1.071 86 I HN 0.175 nan 8.210 nan 0.000 0.419 87 A N 0.322 123.213 122.820 0.118 0.000 1.898 87 A HA -0.172 4.148 4.320 0.000 0.000 0.216 87 A C 2.370 180.053 177.584 0.165 0.000 1.181 87 A CA 2.233 54.382 52.037 0.188 0.000 0.620 87 A CB -1.003 18.101 19.000 0.174 0.000 0.819 87 A HN 0.329 nan 8.150 nan 0.000 0.442 88 T N -0.120 114.488 114.554 0.091 0.000 2.652 88 T HA -0.148 4.202 4.350 0.000 0.000 0.267 88 T C 2.046 176.764 174.700 0.031 0.000 1.039 88 T CA 2.101 64.221 62.100 0.033 0.000 1.153 88 T CB -0.654 68.243 68.868 0.048 0.000 0.863 88 T HN 0.535 nan 8.240 nan 0.000 0.428 89 T N 1.762 116.356 114.554 0.066 0.000 2.720 89 T HA -0.094 4.256 4.350 0.000 0.000 0.268 89 T C 1.535 176.299 174.700 0.108 0.000 1.037 89 T CA 1.246 63.388 62.100 0.071 0.000 1.144 89 T CB -0.496 68.424 68.868 0.085 0.000 0.864 89 T HN 0.338 nan 8.240 nan 0.000 0.444 90 F N 1.779 121.739 119.950 0.017 0.000 2.051 90 F HA -0.008 4.519 4.527 0.000 0.000 0.296 90 F C 1.995 177.784 175.800 -0.019 0.000 1.122 90 F CA 1.034 59.049 58.000 0.024 0.000 1.201 90 F CB -0.812 38.221 39.000 0.055 0.000 0.978 90 F HN 0.045 nan 8.300 nan 0.000 0.472 91 L N 0.305 121.399 121.223 -0.215 0.000 2.051 91 L HA -0.312 4.028 4.340 0.000 0.000 0.214 91 L C 2.516 179.193 176.870 -0.321 0.000 1.076 91 L CA 1.927 56.558 54.840 -0.349 0.000 0.758 91 L CB -0.801 41.145 42.059 -0.189 0.000 0.890 91 L HN 0.159 nan 8.230 nan 0.000 0.433 92 K N -0.211 120.070 120.400 -0.198 0.000 2.097 92 K HA -0.150 4.170 4.320 0.000 0.000 0.206 92 K C 2.336 178.841 176.600 -0.159 0.000 1.049 92 K CA 1.649 57.846 56.287 -0.150 0.000 0.933 92 K CB -0.215 32.234 32.500 -0.085 0.000 0.717 92 K HN 0.416 nan 8.250 nan 0.000 0.442 93 S N 1.255 116.851 115.700 -0.173 0.000 2.399 93 S HA -0.111 4.359 4.470 0.000 0.000 0.231 93 S C 1.445 175.915 174.600 -0.217 0.000 1.022 93 S CA 0.950 59.066 58.200 -0.140 0.000 0.983 93 S CB -0.057 63.106 63.200 -0.062 0.000 0.803 93 S HN 0.172 nan 8.310 nan 0.000 0.480 94 E N 1.010 120.977 120.200 -0.389 0.000 2.445 94 E HA 0.220 4.570 4.350 0.000 0.000 0.189 94 E C 1.360 177.799 176.600 -0.269 0.000 1.069 94 E CA 0.460 56.616 56.400 -0.407 0.000 0.871 94 E CB -0.349 28.920 29.700 -0.718 0.000 0.991 94 E HN 0.724 nan 8.360 nan 0.000 0.481 95 G N 1.584 110.267 108.800 -0.195 0.000 2.175 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 95 G C 0.452 175.278 174.900 -0.124 0.000 0.979 95 G CA 0.086 45.107 45.100 -0.130 0.000 0.663 95 G HN 0.250 nan 8.290 nan 0.000 0.533 96 I N 1.029 121.497 120.570 -0.170 0.000 2.556 96 I HA 0.221 4.391 4.170 0.000 0.000 0.284 96 I C 0.803 176.847 176.117 -0.121 0.000 1.114 96 I CA -0.306 60.921 61.300 -0.121 0.000 1.418 96 I CB 1.021 38.939 38.000 -0.137 0.000 1.394 96 I HN 0.281 nan 8.210 nan 0.000 0.552 97 E N 6.313 126.475 120.200 -0.063 0.000 2.167 97 E HA 0.343 4.693 4.350 0.000 0.000 0.284 97 E C -0.936 175.596 176.600 -0.113 0.000 1.016 97 E CA -0.649 55.709 56.400 -0.071 0.000 0.817 97 E CB 1.020 30.709 29.700 -0.018 0.000 1.080 97 E HN 0.444 nan 8.360 nan 0.000 0.397 98 L N 3.731 124.824 121.223 -0.216 0.000 2.371 98 L HA 0.270 4.611 4.340 0.000 0.000 0.272 98 L C 0.396 177.224 176.870 -0.070 0.000 1.124 98 L CA -0.037 54.595 54.840 -0.345 0.000 0.816 98 L CB 1.216 43.066 42.059 -0.348 0.000 1.129 98 L HN 0.634 nan 8.230 nan 0.000 0.448 99 T N 0.281 114.901 114.554 0.110 0.000 2.893 99 T HA 0.536 4.886 4.350 0.000 0.000 0.291 99 T C -2.726 172.050 174.700 0.127 0.000 1.028 99 T CA -2.205 59.977 62.100 0.136 0.000 0.995 99 T CB 1.779 70.762 68.868 0.192 0.000 1.051 99 T HN 0.301 nan 8.240 nan 0.000 0.470 100 P HA 0.231 nan 4.420 nan 0.000 0.262 100 P C -0.305 177.006 177.300 0.018 0.000 1.182 100 P CA -0.113 62.957 63.100 -0.050 0.000 0.761 100 P CB 0.472 32.120 31.700 -0.087 0.000 0.795 101 V N 0.404 120.324 119.914 0.010 0.000 2.962 101 V HA 0.669 4.789 4.120 0.000 0.000 0.313 101 V C -0.306 175.833 176.094 0.076 0.000 1.099 101 V CA -1.080 61.266 62.300 0.076 0.000 0.971 101 V CB 2.407 34.335 31.823 0.174 0.000 1.028 101 V HN 0.557 nan 8.190 nan 0.000 0.430 105 I N 3.689 124.358 120.570 0.166 0.000 2.354 105 I HA 0.574 4.744 4.170 0.000 0.000 0.292 105 I C 0.093 176.258 176.117 0.080 0.000 0.989 105 I CA -0.265 61.107 61.300 0.120 0.000 1.188 105 I CB 1.835 39.919 38.000 0.140 0.000 1.342 105 I HN 0.657 nan 8.210 nan 0.000 0.457 106 E N 3.226 123.455 120.200 0.048 0.000 2.263 106 E HA 0.616 4.966 4.350 0.000 0.000 0.264 106 E C -0.912 175.704 176.600 0.028 0.000 0.923 106 E CA -0.756 55.656 56.400 0.021 0.000 0.802 106 E CB 2.756 32.459 29.700 0.006 0.000 1.228 106 E HN 0.448 nan 8.360 nan 0.000 0.417 107 T N 0.088 114.648 114.554 0.011 0.000 2.900 107 T HA 0.276 4.626 4.350 0.000 0.000 0.303 107 T C -0.878 173.835 174.700 0.022 0.000 1.142 107 T CA -0.444 61.670 62.100 0.024 0.000 1.007 107 T CB 1.256 70.131 68.868 0.012 0.000 1.156 107 T HN 0.524 nan 8.240 nan 0.000 0.490 108 E N 2.751 122.976 120.200 0.041 0.000 2.714 108 E HA 0.253 4.603 4.350 0.000 0.000 0.219 108 E C 0.960 177.596 176.600 0.061 0.000 0.979 108 E CA 0.008 56.437 56.400 0.048 0.000 1.092 108 E CB 0.522 30.264 29.700 0.070 0.000 1.049 108 E HN 0.513 nan 8.360 nan 0.000 0.487 109 L N 1.642 122.889 121.223 0.040 0.000 2.611 109 L HA 0.308 4.648 4.340 0.000 0.000 0.229 109 L C 0.761 177.622 176.870 -0.015 0.000 1.137 109 L CA 0.183 55.061 54.840 0.064 0.000 0.901 109 L CB -0.502 41.572 42.059 0.025 0.000 1.098 109 L HN 0.164 nan 8.230 nan 0.000 0.456 110 I N -4.336 116.159 120.570 -0.126 0.000 2.693 110 I HA 0.544 4.714 4.170 0.000 0.000 0.303 110 I C -0.476 175.259 176.117 -0.637 0.000 1.025 110 I CA -0.935 60.146 61.300 -0.365 0.000 1.086 110 I CB 1.671 39.575 38.000 -0.159 0.000 1.268 110 I HN -0.209 nan 8.210 nan 0.000 0.440 111 D N 2.574 122.376 120.400 -0.997 0.000 2.358 111 D HA 0.102 4.742 4.640 0.000 0.000 0.244 111 D C 0.910 176.998 176.300 -0.353 0.000 1.163 111 D CA 0.026 53.474 54.000 -0.920 0.000 0.945 111 D CB 1.221 41.389 40.800 -1.052 0.000 1.152 111 D HN 0.607 nan 8.370 nan 0.000 0.451 112 Q N 0.335 120.018 119.800 -0.195 0.000 2.077 112 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 112 Q C 2.129 178.083 176.000 -0.077 0.000 0.989 112 Q CA 2.174 57.926 55.803 -0.085 0.000 0.853 112 Q CB -0.746 27.973 28.738 -0.031 0.000 0.907 112 Q HN 0.597 nan 8.270 nan 0.000 0.418 113 S N -1.783 113.863 115.700 -0.089 0.000 2.351 113 S HA -0.025 4.446 4.470 0.000 0.000 0.220 113 S C 1.598 176.144 174.600 -0.090 0.000 1.035 113 S CA 1.261 59.422 58.200 -0.063 0.000 1.031 113 S CB -0.394 62.786 63.200 -0.032 0.000 0.928 113 S HN 0.545 nan 8.310 nan 0.000 0.433 114 G N 0.035 108.755 108.800 -0.134 0.000 2.834 114 G HA2 0.313 4.273 3.960 0.000 0.000 0.217 114 G HA3 0.313 4.273 3.960 0.000 0.000 0.217 114 G C -0.042 174.772 174.900 -0.143 0.000 0.974 114 G CA -0.137 44.883 45.100 -0.134 0.000 0.826 114 G HN 0.989 nan 8.290 nan 0.000 0.584 115 A N 0.777 123.498 122.820 -0.165 0.000 2.327 115 A HA 0.713 5.033 4.320 0.000 0.000 0.283 115 A C 0.473 177.906 177.584 -0.250 0.000 1.127 115 A CA -0.168 51.804 52.037 -0.109 0.000 0.810 115 A CB 0.483 19.512 19.000 0.049 0.000 1.066 115 A HN 0.287 nan 8.150 nan 0.000 0.492 116 K N 1.076 121.406 120.400 -0.117 0.000 2.326 116 K HA 0.142 4.462 4.320 0.000 0.000 0.275 116 K C -0.450 176.089 176.600 -0.102 0.000 1.018 116 K CA 0.083 56.291 56.287 -0.133 0.000 0.962 116 K CB 0.389 32.887 32.500 -0.004 0.000 0.953 116 K HN 0.703 nan 8.250 nan 0.000 0.475 117 Y N 0.606 120.821 120.300 -0.141 0.000 2.516 117 Y HA 0.020 4.571 4.550 0.000 0.000 0.291 117 Y C 1.513 177.491 175.900 0.130 0.000 1.131 117 Y CA 0.959 58.938 58.100 -0.202 0.000 1.281 117 Y CB 0.112 38.374 38.460 -0.330 0.000 1.013 117 Y HN 0.981 nan 8.280 nan 0.000 0.554 118 G N 0.326 109.260 108.800 0.223 0.000 2.270 118 G HA2 -0.223 3.737 3.960 0.000 0.000 0.224 118 G HA3 -0.223 3.737 3.960 0.000 0.000 0.224 118 G C 0.202 175.183 174.900 0.134 0.000 1.079 118 G CA 0.103 45.312 45.100 0.182 0.000 0.807 118 G HN 0.361 nan 8.290 nan 0.000 0.492 119 L N 0.109 121.390 121.223 0.097 0.000 2.791 119 L HA 0.450 4.790 4.340 0.000 0.000 0.239 119 L C 1.760 178.626 176.870 -0.006 0.000 1.203 119 L CA 0.298 55.164 54.840 0.042 0.000 1.002 119 L CB 0.003 42.082 42.059 0.034 0.000 1.295 119 L HN 1.060 nan 8.230 nan 0.000 0.504 120 G N -0.078 108.724 108.800 0.003 0.000 2.289 120 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 120 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 120 G C 0.828 175.694 174.900 -0.058 0.000 1.089 120 G CA 0.443 45.520 45.100 -0.039 0.000 0.939 120 G HN 0.363 nan 8.290 nan 0.000 0.499 121 S N 0.310 115.987 115.700 -0.039 0.000 2.365 121 S HA -0.222 4.248 4.470 0.000 0.000 0.225 121 S C 2.768 177.305 174.600 -0.104 0.000 1.039 121 S CA 2.412 60.583 58.200 -0.048 0.000 1.033 121 S CB -0.367 62.819 63.200 -0.024 0.000 0.887 121 S HN 1.625 nan 8.310 nan 0.000 0.447 122 S N 2.244 117.821 115.700 -0.206 0.000 2.382 122 S HA 0.025 4.495 4.470 0.000 0.000 0.228 122 S C 2.015 176.466 174.600 -0.250 0.000 1.027 122 S CA 0.899 58.803 58.200 -0.492 0.000 0.991 122 S CB -0.593 61.890 63.200 -1.195 0.000 0.823 122 S HN 0.531 nan 8.310 nan 0.000 0.469 123 A N 2.263 124.996 122.820 -0.146 0.000 1.873 123 A HA 0.393 4.713 4.320 0.000 0.000 0.215 123 A C 2.577 180.114 177.584 -0.078 0.000 1.186 123 A CA 1.610 53.540 52.037 -0.177 0.000 0.616 123 A CB -1.534 17.282 19.000 -0.306 0.000 0.823 123 A HN 0.848 nan 8.150 nan 0.000 0.442 124 A N -0.029 122.750 122.820 -0.068 0.000 1.908 124 A HA 0.116 4.436 4.320 0.000 0.000 0.218 124 A C 2.500 180.090 177.584 0.011 0.000 1.181 124 A CA 2.253 54.275 52.037 -0.025 0.000 0.627 124 A CB -1.027 17.959 19.000 -0.023 0.000 0.818 124 A HN 1.056 nan 8.150 nan 0.000 0.445 125 A N -1.145 121.680 122.820 0.009 0.000 1.902 125 A HA -0.073 4.247 4.320 0.000 0.000 0.217 125 A C 2.314 179.941 177.584 0.072 0.000 1.181 125 A CA 2.278 54.343 52.037 0.047 0.000 0.623 125 A CB -1.266 17.763 19.000 0.048 0.000 0.818 125 A HN 0.430 nan 8.150 nan 0.000 0.443 126 T N -0.308 114.290 114.554 0.074 0.000 2.708 126 T HA -0.122 4.228 4.350 0.000 0.000 0.266 126 T C 1.866 176.611 174.700 0.076 0.000 1.037 126 T CA 1.632 63.799 62.100 0.111 0.000 1.146 126 T CB -0.428 68.542 68.868 0.170 0.000 0.865 126 T HN 0.144 nan 8.240 nan 0.000 0.435 127 V N 1.600 121.543 119.914 0.047 0.000 2.407 127 V HA -0.153 3.967 4.120 0.000 0.000 0.248 127 V C 2.825 178.948 176.094 0.048 0.000 1.055 127 V CA 1.575 63.898 62.300 0.038 0.000 1.049 127 V CB -1.150 30.687 31.823 0.024 0.000 0.662 127 V HN 0.526 nan 8.190 nan 0.000 0.455 128 A N -0.257 122.598 122.820 0.057 0.000 1.877 128 A HA -0.152 4.168 4.320 0.000 0.000 0.216 128 A C 2.407 180.040 177.584 0.082 0.000 1.186 128 A CA 2.064 54.141 52.037 0.066 0.000 0.620 128 A CB -0.661 18.382 19.000 0.073 0.000 0.822 128 A HN 0.319 nan 8.150 nan 0.000 0.443 129 V N 0.621 120.593 119.914 0.096 0.000 2.261 129 V HA -0.242 3.878 4.120 0.000 0.000 0.246 129 V C 2.458 178.622 176.094 0.117 0.000 1.047 129 V CA 1.823 64.193 62.300 0.117 0.000 1.015 129 V CB -0.642 31.252 31.823 0.117 0.000 0.642 129 V HN 0.513 nan 8.190 nan 0.000 0.446 130 I N 0.539 121.166 120.570 0.095 0.000 2.208 130 I HA -0.216 3.954 4.170 0.000 0.000 0.245 130 I C 2.341 178.515 176.117 0.094 0.000 1.097 130 I CA 1.577 62.932 61.300 0.092 0.000 1.363 130 I CB -1.552 36.479 38.000 0.051 0.000 1.051 130 I HN 0.411 nan 8.210 nan 0.000 0.413 131 N N 0.950 119.692 118.700 0.069 0.000 2.106 131 N HA -0.085 4.655 4.740 0.000 0.000 0.188 131 N C 1.938 177.488 175.510 0.067 0.000 1.029 131 N CA 1.623 54.703 53.050 0.051 0.000 0.848 131 N CB -0.034 38.469 38.487 0.026 0.000 1.007 131 N HN 0.341 nan 8.380 nan 0.000 0.423 132 A N 1.915 124.784 122.820 0.082 0.000 1.877 132 A HA -0.036 4.284 4.320 0.000 0.000 0.216 132 A C 1.526 179.183 177.584 0.122 0.000 1.186 132 A CA 0.762 52.850 52.037 0.085 0.000 0.620 132 A CB -0.739 18.321 19.000 0.100 0.000 0.822 132 A HN 0.172 nan 8.150 nan 0.000 0.443 136 K N 1.065 121.420 120.400 -0.074 0.000 2.116 136 K HA 0.272 4.592 4.320 0.000 0.000 0.203 136 K C 0.889 177.206 176.600 -0.472 0.000 1.052 136 K CA 1.534 57.619 56.287 -0.337 0.000 0.952 136 K CB -0.176 31.998 32.500 -0.543 0.000 0.729 136 K HN 0.379 nan 8.250 nan 0.000 0.446 137 F N -2.115 117.903 119.950 0.114 0.000 2.728 137 F HA 0.287 4.814 4.527 0.000 0.000 0.314 137 F C -0.170 175.761 175.800 0.218 0.000 1.094 137 F CA -0.479 57.597 58.000 0.127 0.000 1.217 137 F CB 0.686 39.751 39.000 0.107 0.000 1.056 137 F HN -0.089 nan 8.300 nan 0.000 0.577 138 Y N 1.496 121.907 120.300 0.186 0.000 2.988 138 Y HA 0.273 4.823 4.550 0.000 0.000 0.241 138 Y C -2.275 173.690 175.900 0.108 0.000 0.904 138 Y CA -2.800 55.384 58.100 0.140 0.000 1.146 138 Y CB 0.029 38.591 38.460 0.171 0.000 1.178 138 Y HN -0.183 nan 8.280 nan 0.000 0.584 139 P HA -0.194 nan 4.420 nan 0.000 0.223 139 P C 0.858 178.046 177.300 -0.186 0.000 1.144 139 P CA 1.615 64.666 63.100 -0.082 0.000 0.783 139 P CB 0.272 31.948 31.700 -0.039 0.000 0.771 140 E N -0.161 119.853 120.200 -0.310 0.000 2.502 140 E HA -0.011 4.339 4.350 0.000 0.000 0.194 140 E C 0.935 177.288 176.600 -0.412 0.000 1.062 140 E CA -0.454 55.769 56.400 -0.295 0.000 0.867 140 E CB -0.632 28.953 29.700 -0.192 0.000 0.888 140 E HN 0.318 nan 8.360 nan 0.000 0.510 141 I N 3.333 123.520 120.570 -0.639 0.000 2.618 141 I HA -0.083 4.087 4.170 0.000 0.000 0.284 141 I C 0.784 176.795 176.117 -0.176 0.000 1.146 141 I CA -0.024 61.019 61.300 -0.429 0.000 1.425 141 I CB 0.678 38.507 38.000 -0.286 0.000 1.383 141 I HN 0.116 nan 8.210 nan 0.000 0.562 145 K N 0.550 120.922 120.400 -0.046 0.000 2.097 145 K HA -0.092 4.228 4.320 0.000 0.000 0.206 145 K C 1.612 178.144 176.600 -0.112 0.000 1.049 145 K CA 1.789 58.018 56.287 -0.097 0.000 0.933 145 K CB -0.044 32.425 32.500 -0.051 0.000 0.717 145 K HN 0.307 nan 8.250 nan 0.000 0.442 146 K N 0.089 120.455 120.400 -0.057 0.000 2.097 146 K HA -0.133 4.187 4.320 0.000 0.000 0.205 146 K C 1.974 178.552 176.600 -0.038 0.000 1.050 146 K CA 1.104 57.361 56.287 -0.050 0.000 0.938 146 K CB -0.191 32.289 32.500 -0.033 0.000 0.718 146 K HN 0.085 nan 8.250 nan 0.000 0.442 147 F N 2.717 122.604 119.950 -0.103 0.000 2.095 147 F HA -0.214 4.314 4.527 0.000 0.000 0.298 147 F C 1.799 177.520 175.800 -0.132 0.000 1.104 147 F CA 1.606 59.574 58.000 -0.053 0.000 1.232 147 F CB -0.098 38.934 39.000 0.054 0.000 0.987 147 F HN -0.177 nan 8.300 nan 0.000 0.475 148 K N 0.427 120.549 120.400 -0.464 0.000 2.063 148 K HA -0.182 4.138 4.320 0.000 0.000 0.208 148 K C 2.180 178.551 176.600 -0.381 0.000 1.048 148 K CA 1.980 57.839 56.287 -0.714 0.000 0.928 148 K CB -0.538 31.524 32.500 -0.730 0.000 0.713 148 K HN 0.373 nan 8.250 nan 0.000 0.442 149 L N 0.377 121.438 121.223 -0.271 0.000 2.046 149 L HA -0.189 4.151 4.340 0.000 0.000 0.208 149 L C 2.601 179.387 176.870 -0.141 0.000 1.077 149 L CA 1.147 55.876 54.840 -0.185 0.000 0.747 149 L CB -0.541 41.415 42.059 -0.172 0.000 0.896 149 L HN 0.232 nan 8.230 nan 0.000 0.432 150 A N -0.168 122.552 122.820 -0.166 0.000 1.930 150 A HA -0.132 4.188 4.320 0.000 0.000 0.217 150 A C 2.502 180.016 177.584 -0.116 0.000 1.175 150 A CA 1.618 53.593 52.037 -0.102 0.000 0.627 150 A CB -0.622 18.328 19.000 -0.082 0.000 0.815 150 A HN 0.404 nan 8.150 nan 0.000 0.443 151 A N -0.165 122.456 122.820 -0.331 0.000 1.898 151 A HA -0.006 4.314 4.320 0.000 0.000 0.216 151 A C 2.168 179.751 177.584 -0.003 0.000 1.181 151 A CA 1.402 53.305 52.037 -0.223 0.000 0.620 151 A CB -0.599 18.070 19.000 -0.551 0.000 0.819 151 A HN 0.460 nan 8.150 nan 0.000 0.442 152 L N -0.775 120.412 121.223 -0.060 0.000 2.012 152 L HA -0.184 4.156 4.340 0.000 0.000 0.210 152 L C 2.947 179.816 176.870 -0.002 0.000 1.073 152 L CA 1.629 56.431 54.840 -0.063 0.000 0.748 152 L CB -0.585 41.380 42.059 -0.156 0.000 0.891 152 L HN 0.508 nan 8.230 nan 0.000 0.431 153 S N -1.192 114.518 115.700 0.017 0.000 2.353 153 S HA -0.273 4.197 4.470 0.000 0.000 0.222 153 S C 2.167 176.849 174.600 0.136 0.000 1.035 153 S CA 1.320 59.555 58.200 0.057 0.000 1.025 153 S CB -0.372 62.871 63.200 0.071 0.000 0.902 153 S HN 0.476 nan 8.310 nan 0.000 0.440 154 H N 1.239 120.382 119.070 0.121 0.000 2.353 154 H HA -0.076 4.480 4.556 0.000 0.000 0.300 154 H C 2.203 177.662 175.328 0.218 0.000 1.090 154 H CA 1.875 58.067 56.048 0.239 0.000 1.327 154 H CB -0.323 29.528 29.762 0.147 0.000 1.383 154 H HN 0.506 nan 8.280 nan 0.000 0.508 155 L N 1.050 122.448 121.223 0.291 0.000 2.093 155 L HA -0.075 4.265 4.340 0.000 0.000 0.208 155 L C 2.588 179.521 176.870 0.104 0.000 1.085 155 L CA 1.837 56.815 54.840 0.231 0.000 0.755 155 L CB -1.585 40.632 42.059 0.263 0.000 0.904 155 L HN 0.134 nan 8.230 nan 0.000 0.435 156 V N -2.872 117.070 119.914 0.047 0.000 2.548 156 V HA -0.066 4.054 4.120 0.000 0.000 0.249 156 V C 2.171 178.225 176.094 -0.067 0.000 1.055 156 V CA 1.590 63.884 62.300 -0.010 0.000 1.065 156 V CB -0.851 30.954 31.823 -0.030 0.000 0.681 156 V HN 0.293 nan 8.190 nan 0.000 0.462 157 V N 0.378 120.221 119.914 -0.119 0.000 2.346 157 V HA -0.144 3.976 4.120 0.000 0.000 0.244 157 V C 2.687 178.614 176.094 -0.278 0.000 1.037 157 V CA 2.108 64.219 62.300 -0.315 0.000 1.029 157 V CB -0.580 30.839 31.823 -0.674 0.000 0.663 157 V HN 0.625 nan 8.190 nan 0.000 0.454 158 Q N 0.902 120.639 119.800 -0.104 0.000 2.167 158 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 158 Q C 1.718 177.730 176.000 0.020 0.000 0.970 158 Q CA 1.761 57.589 55.803 0.042 0.000 0.855 158 Q CB -0.399 28.423 28.738 0.140 0.000 0.911 158 Q HN 0.679 nan 8.270 nan 0.000 0.438 159 G N -0.005 108.804 108.800 0.015 0.000 2.179 159 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 159 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 159 G C -0.030 174.888 174.900 0.030 0.000 0.977 159 G CA 0.618 45.724 45.100 0.010 0.000 0.641 159 G HN 0.793 nan 8.290 nan 0.000 0.533 160 N N -2.213 116.527 118.700 0.068 0.000 3.395 160 N HA 0.680 5.421 4.740 0.000 0.000 0.293 160 N C -0.054 175.534 175.510 0.130 0.000 1.489 160 N CA 0.660 53.752 53.050 0.070 0.000 0.871 160 N CB 0.518 39.010 38.487 0.009 0.000 1.649 160 N HN 1.918 nan 8.380 nan 0.000 0.501 161 G N -1.532 107.333 108.800 0.110 0.000 2.784 161 G HA2 0.180 4.141 3.960 0.000 0.000 0.686 161 G HA3 0.180 4.141 3.960 0.000 0.000 0.686 161 G C 0.339 175.317 174.900 0.130 0.000 1.156 161 G CA 0.231 45.412 45.100 0.135 0.000 0.757 161 G HN 1.720 nan 8.290 nan 0.000 0.642 162 S N -0.608 115.162 115.700 0.118 0.000 2.489 162 S HA 0.137 4.607 4.470 0.000 0.000 0.228 162 S C 1.746 176.467 174.600 0.202 0.000 0.995 162 S CA 1.519 59.797 58.200 0.129 0.000 0.934 162 S CB -0.339 62.994 63.200 0.222 0.000 0.771 162 S HN 2.273 nan 8.310 nan 0.000 0.522 163 C N 0.433 119.821 119.300 0.146 0.000 4.465 163 C HA -0.125 4.335 4.460 0.000 0.000 0.274 163 C C 2.036 176.896 174.990 -0.218 0.000 1.337 163 C CA -0.038 59.039 59.018 0.098 0.000 1.822 163 C CB -2.447 25.554 27.740 0.436 0.000 1.357 163 C HN 0.790 nan 8.230 nan 0.000 0.753 164 G N 1.252 109.805 108.800 -0.412 0.000 2.422 164 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 164 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 164 G C 1.077 175.625 174.900 -0.587 0.000 1.140 164 G CA 1.535 46.070 45.100 -0.941 0.000 0.775 164 G HN 0.784 nan 8.290 nan 0.000 0.545 165 D N 1.324 121.506 120.400 -0.363 0.000 2.117 165 D HA -0.123 4.517 4.640 0.000 0.000 0.198 165 D C 2.308 178.455 176.300 -0.255 0.000 0.982 165 D CA 0.393 54.190 54.000 -0.339 0.000 0.828 165 D CB -0.499 40.161 40.800 -0.233 0.000 0.967 165 D HN 0.255 nan 8.370 nan 0.000 0.464 166 I N 1.612 122.050 120.570 -0.221 0.000 2.163 166 I HA -0.221 3.949 4.170 0.000 0.000 0.243 166 I C 2.628 178.810 176.117 0.109 0.000 1.085 166 I CA 1.172 62.426 61.300 -0.076 0.000 1.347 166 I CB -1.322 36.647 38.000 -0.052 0.000 1.044 166 I HN 0.077 nan 8.210 nan 0.000 0.408 167 A N 0.006 122.899 122.820 0.122 0.000 1.883 167 A HA -0.249 4.072 4.320 0.000 0.000 0.217 167 A C 2.636 180.236 177.584 0.027 0.000 1.186 167 A CA 2.356 54.438 52.037 0.076 0.000 0.624 167 A CB -0.966 17.835 19.000 -0.330 0.000 0.822 167 A HN 0.431 nan 8.150 nan 0.000 0.444 168 S N -1.223 114.389 115.700 -0.146 0.000 2.368 168 S HA -0.135 4.335 4.470 0.000 0.000 0.225 168 S C 1.214 175.780 174.600 -0.058 0.000 1.030 168 S CA 1.019 59.135 58.200 -0.141 0.000 0.999 168 S CB -0.881 62.154 63.200 -0.275 0.000 0.844 168 S HN 0.647 nan 8.310 nan 0.000 0.459 172 G N 0.741 109.598 108.800 0.096 0.000 2.752 172 G HA2 0.248 4.208 3.960 0.000 0.000 0.234 172 G HA3 0.248 4.208 3.960 0.000 0.000 0.234 172 G C 0.796 175.720 174.900 0.040 0.000 1.367 172 G CA 0.621 45.744 45.100 0.040 0.000 0.879 172 G HN 1.463 nan 8.290 nan 0.000 0.563 173 G N -1.589 107.230 108.800 0.030 0.000 2.578 173 G HA2 0.009 3.969 3.960 0.000 0.000 0.275 173 G HA3 0.009 3.969 3.960 0.000 0.000 0.275 173 G C 0.027 174.903 174.900 -0.039 0.000 1.271 173 G CA 1.045 46.203 45.100 0.096 0.000 0.941 173 G HN 1.843 nan 8.290 nan 0.000 0.564 174 W N 0.694 122.003 121.300 0.015 0.000 2.520 174 W HA 0.725 5.385 4.660 0.000 0.000 0.323 174 W C 0.710 177.153 176.519 -0.126 0.000 1.062 174 W CA -0.179 57.133 57.345 -0.056 0.000 1.215 174 W CB 1.104 30.540 29.460 -0.041 0.000 1.340 174 W HN 0.666 nan 8.180 nan 0.000 0.516 175 I N 0.405 120.965 120.570 -0.016 0.000 2.994 175 I HA 0.934 5.104 4.170 0.000 0.000 0.306 175 I C -0.835 175.221 176.117 -0.102 0.000 1.195 175 I CA -1.621 59.629 61.300 -0.084 0.000 1.001 175 I CB 2.105 40.027 38.000 -0.131 0.000 1.244 175 I HN 0.388 nan 8.210 nan 0.000 0.437 176 A N 3.654 126.405 122.820 -0.115 0.000 2.271 176 A HA 0.634 4.954 4.320 0.000 0.000 0.317 176 A C -1.556 175.998 177.584 -0.049 0.000 1.245 176 A CA -0.375 51.609 52.037 -0.088 0.000 0.857 176 A CB 0.483 19.407 19.000 -0.126 0.000 1.175 176 A HN 0.734 nan 8.150 nan 0.000 0.512 177 Y N 2.034 122.262 120.300 -0.120 0.000 2.341 177 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 177 Y C -0.252 175.616 175.900 -0.053 0.000 0.965 177 Y CA -0.189 57.840 58.100 -0.118 0.000 1.108 177 Y CB 1.857 40.256 38.460 -0.101 0.000 1.180 177 Y HN 0.534 nan 8.280 nan 0.000 0.458 178 T N 5.090 119.217 114.554 -0.711 0.000 2.770 178 T HA 0.223 4.573 4.350 0.000 0.000 0.283 178 T C -0.440 173.805 174.700 -0.758 0.000 0.988 178 T CA -0.634 61.155 62.100 -0.519 0.000 0.957 178 T CB 0.714 69.402 68.868 -0.301 0.000 0.930 178 T HN 0.678 nan 8.240 nan 0.000 0.443 179 T N 5.126 119.399 114.554 -0.468 0.000 2.908 179 T HA 0.203 4.553 4.350 0.000 0.000 0.301 179 T C 0.664 175.269 174.700 -0.158 0.000 1.019 179 T CA -0.177 61.752 62.100 -0.285 0.000 1.152 179 T CB -0.400 68.418 68.868 -0.082 0.000 0.966 179 T HN 0.450 nan 8.240 nan 0.000 0.540 180 F N 0.760 120.788 119.950 0.130 0.000 2.480 180 F HA 0.279 4.806 4.527 0.000 0.000 0.319 180 F C 0.804 176.682 175.800 0.129 0.000 1.230 180 F CA -1.543 56.562 58.000 0.173 0.000 1.285 180 F CB 0.200 39.464 39.000 0.440 0.000 1.208 180 F HN 0.320 nan 8.300 nan 0.000 0.579 181 D N 1.374 121.964 120.400 0.317 0.000 2.367 181 D HA -0.002 4.639 4.640 0.000 0.000 0.255 181 D C 0.665 177.192 176.300 0.379 0.000 1.300 181 D CA 0.291 54.419 54.000 0.214 0.000 0.959 181 D CB 0.668 41.536 40.800 0.114 0.000 1.064 181 D HN 0.675 nan 8.370 nan 0.000 0.509 182 Q N 2.371 122.291 119.800 0.200 0.000 2.224 182 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 182 Q C 1.271 177.365 176.000 0.156 0.000 0.970 182 Q CA 1.014 56.961 55.803 0.240 0.000 0.865 182 Q CB 0.317 29.077 28.738 0.038 0.000 0.922 182 Q HN 0.637 nan 8.270 nan 0.000 0.445 183 E N -0.065 120.173 120.200 0.063 0.000 2.107 183 E HA -0.185 4.165 4.350 0.000 0.000 0.191 183 E C 1.542 177.991 176.600 -0.251 0.000 0.982 183 E CA 0.693 56.986 56.400 -0.180 0.000 0.809 183 E CB -0.221 29.379 29.700 -0.166 0.000 0.756 183 E HN 0.376 nan 8.360 nan 0.000 0.459 184 W N 1.571 122.789 121.300 -0.135 0.000 2.335 184 W HA -0.252 4.408 4.660 0.000 0.000 0.311 184 W C 2.007 178.511 176.519 -0.025 0.000 1.213 184 W CA 1.524 58.849 57.345 -0.034 0.000 1.274 184 W CB -0.212 29.275 29.460 0.045 0.000 1.148 184 W HN -0.182 nan 8.180 nan 0.000 0.498 185 V N 1.073 121.156 119.914 0.281 0.000 2.307 185 V HA -0.299 3.821 4.120 0.000 0.000 0.245 185 V C 2.279 178.365 176.094 -0.014 0.000 1.045 185 V CA 2.370 64.704 62.300 0.057 0.000 1.024 185 V CB -0.933 30.795 31.823 -0.158 0.000 0.651 185 V HN 0.129 nan 8.190 nan 0.000 0.449 186 K N -0.755 119.641 120.400 -0.006 0.000 2.063 186 K HA -0.188 4.132 4.320 0.000 0.000 0.208 186 K C 2.065 178.714 176.600 0.081 0.000 1.048 186 K CA 1.856 58.152 56.287 0.014 0.000 0.928 186 K CB -0.334 32.179 32.500 0.022 0.000 0.713 186 K HN 0.654 nan 8.250 nan 0.000 0.442 187 H N -0.130 118.935 119.070 -0.008 0.000 2.353 187 H HA -0.022 4.534 4.556 0.000 0.000 0.300 187 H C 2.051 177.297 175.328 -0.135 0.000 1.090 187 H CA 0.839 56.883 56.048 -0.008 0.000 1.327 187 H CB 0.168 29.944 29.762 0.023 0.000 1.383 187 H HN 0.079 nan 8.280 nan 0.000 0.508 188 R N 0.493 120.828 120.500 -0.275 0.000 2.235 188 R HA -0.010 4.331 4.340 0.000 0.000 0.213 188 R C 2.086 178.150 176.300 -0.394 0.000 1.059 188 R CA 0.171 55.762 56.100 -0.847 0.000 0.997 188 R CB 0.051 29.664 30.300 -1.144 0.000 0.884 188 R HN 0.314 nan 8.270 nan 0.000 0.462 189 L N 0.076 121.310 121.223 0.019 0.000 2.187 189 L HA -0.166 4.174 4.340 0.000 0.000 0.213 189 L C 2.277 179.158 176.870 0.018 0.000 1.100 189 L CA 1.060 55.967 54.840 0.112 0.000 0.765 189 L CB -0.310 41.765 42.059 0.026 0.000 0.904 189 L HN 0.268 nan 8.230 nan 0.000 0.437 190 A N -0.850 121.959 122.820 -0.019 0.000 2.072 190 A HA -0.134 4.186 4.320 0.000 0.000 0.216 190 A C 1.601 179.226 177.584 0.067 0.000 1.156 190 A CA 0.988 53.049 52.037 0.041 0.000 0.701 190 A CB -0.222 18.837 19.000 0.097 0.000 0.816 190 A HN 0.640 nan 8.150 nan 0.000 0.458 191 Y N -3.847 116.373 120.300 -0.133 0.000 2.610 191 Y HA 0.522 5.073 4.550 0.000 0.000 0.254 191 Y C 0.023 175.744 175.900 -0.299 0.000 1.110 191 Y CA -1.005 56.979 58.100 -0.192 0.000 1.238 191 Y CB 0.416 38.750 38.460 -0.210 0.000 1.322 191 Y HN -0.192 nan 8.280 nan 0.000 0.547 192 K N 1.901 121.919 120.400 -0.638 0.000 2.166 192 K HA 0.471 4.791 4.320 0.000 0.000 0.245 192 K C -0.074 176.362 176.600 -0.272 0.000 0.967 192 K CA -0.203 55.639 56.287 -0.742 0.000 0.863 192 K CB 1.939 33.548 32.500 -1.484 0.000 1.107 192 K HN 0.338 nan 8.250 nan 0.000 0.436 193 S N 0.670 116.307 115.700 -0.105 0.000 2.672 193 S HA 0.196 4.666 4.470 0.000 0.000 0.276 193 S C 1.185 175.994 174.600 0.349 0.000 1.207 193 S CA -0.628 57.654 58.200 0.136 0.000 1.002 193 S CB 0.810 64.099 63.200 0.148 0.000 0.998 193 S HN 0.417 nan 8.310 nan 0.000 0.542 194 L N 1.582 123.028 121.223 0.370 0.000 2.079 194 L HA -0.077 4.263 4.340 0.000 0.000 0.210 194 L C 2.736 179.860 176.870 0.423 0.000 1.081 194 L CA 2.450 57.543 54.840 0.421 0.000 0.752 194 L CB -1.374 40.877 42.059 0.320 0.000 0.896 194 L HN 1.039 nan 8.230 nan 0.000 0.433 195 E N -2.193 118.261 120.200 0.423 0.000 2.106 195 E HA -0.301 4.050 4.350 0.000 0.000 0.192 195 E C 2.233 179.038 176.600 0.342 0.000 0.984 195 E CA 1.268 57.917 56.400 0.414 0.000 0.806 195 E CB -0.970 28.940 29.700 0.349 0.000 0.750 195 E HN 0.496 nan 8.360 nan 0.000 0.458 196 W N 0.852 122.235 121.300 0.139 0.000 2.335 196 W HA -0.049 4.611 4.660 0.000 0.000 0.311 196 W C 0.305 176.898 176.519 0.124 0.000 1.213 196 W CA 0.867 58.244 57.345 0.053 0.000 1.274 196 W CB -0.245 29.149 29.460 -0.110 0.000 1.148 196 W HN -0.046 nan 8.180 nan 0.000 0.498 200 E N 3.560 123.605 120.200 -0.259 0.000 2.313 200 E HA 0.175 4.525 4.350 0.000 0.000 0.276 200 E C -2.513 174.138 176.600 0.085 0.000 1.031 200 E CA -2.486 53.738 56.400 -0.294 0.000 0.857 200 E CB 0.696 29.854 29.700 -0.904 0.000 1.040 200 E HN -0.095 nan 8.360 nan 0.000 0.408 201 P HA 0.054 nan 4.420 nan 0.000 0.276 201 P C -0.974 176.433 177.300 0.179 0.000 1.235 201 P CA -0.304 62.846 63.100 0.083 0.000 0.772 201 P CB 0.340 32.043 31.700 0.004 0.000 0.871 202 W N 4.727 125.938 121.300 -0.148 0.000 2.387 202 W HA 0.310 4.970 4.660 0.000 0.000 0.310 202 W C -1.792 174.527 176.519 -0.332 0.000 1.181 202 W CA -1.906 55.271 57.345 -0.281 0.000 1.333 202 W CB -0.958 28.482 29.460 -0.035 0.000 1.286 202 W HN 0.416 nan 8.180 nan 0.000 0.455 206 Q N 5.297 124.948 119.800 -0.248 0.000 2.263 206 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 206 Q C -1.588 174.208 176.000 -0.340 0.000 0.984 206 Q CA -0.425 55.223 55.803 -0.258 0.000 0.813 206 Q CB 2.463 31.070 28.738 -0.218 0.000 1.299 206 Q HN 0.656 nan 8.270 nan 0.000 0.428 207 I N 2.491 122.864 120.570 -0.328 0.000 2.495 207 I HA 0.264 4.434 4.170 0.000 0.000 0.277 207 I C -0.491 175.427 176.117 -0.332 0.000 1.045 207 I CA -0.310 60.750 61.300 -0.400 0.000 1.135 207 I CB 1.491 39.055 38.000 -0.727 0.000 1.241 207 I HN 0.491 nan 8.210 nan 0.000 0.469 208 E N 5.322 125.381 120.200 -0.235 0.000 2.109 208 E HA 0.330 4.680 4.350 0.000 0.000 0.278 208 E C -0.663 175.854 176.600 -0.138 0.000 0.954 208 E CA -0.475 55.824 56.400 -0.168 0.000 0.779 208 E CB 1.251 30.866 29.700 -0.141 0.000 1.093 208 E HN 0.398 nan 8.360 nan 0.000 0.401 209 T N 4.916 119.415 114.554 -0.092 0.000 2.901 209 T HA 0.244 4.594 4.350 0.000 0.000 0.301 209 T C 0.077 174.770 174.700 -0.012 0.000 1.012 209 T CA 0.010 62.093 62.100 -0.027 0.000 1.135 209 T CB 0.241 69.127 68.868 0.030 0.000 0.936 209 T HN 0.383 nan 8.240 nan 0.000 0.539 210 L N 2.160 123.390 121.223 0.012 0.000 2.319 210 L HA 0.502 4.842 4.340 0.000 0.000 0.267 210 L C 0.627 177.563 176.870 0.110 0.000 1.011 210 L CA -1.164 53.674 54.840 -0.004 0.000 0.818 210 L CB 1.485 43.389 42.059 -0.259 0.000 1.316 210 L HN 0.520 nan 8.230 nan 0.000 0.432 211 E N 0.840 121.126 120.200 0.143 0.000 2.366 211 E HA 0.065 4.415 4.350 0.000 0.000 0.266 211 E C -0.644 176.000 176.600 0.073 0.000 1.051 211 E CA -0.446 56.025 56.400 0.118 0.000 0.884 211 E CB 1.290 31.033 29.700 0.071 0.000 1.006 211 E HN 0.403 nan 8.360 nan 0.000 0.417 212 E N 3.876 124.077 120.200 0.002 0.000 2.558 212 E HA -0.014 4.336 4.350 0.000 0.000 0.255 212 E C -2.091 174.335 176.600 -0.289 0.000 0.968 212 E CA -1.035 55.264 56.400 -0.169 0.000 0.939 212 E CB 0.309 30.038 29.700 0.049 0.000 0.921 212 E HN 0.084 nan 8.360 nan 0.000 0.477 213 P HA -0.063 nan 4.420 nan 0.000 0.272 213 P C 0.326 177.448 177.300 -0.297 0.000 1.223 213 P CA -0.199 62.519 63.100 -0.636 0.000 0.784 213 P CB 1.289 32.405 31.700 -0.974 0.000 0.923 214 V N 1.990 121.737 119.914 -0.278 0.000 2.346 214 V HA -0.024 4.096 4.120 0.000 0.000 0.244 214 V C -1.282 174.791 176.094 -0.035 0.000 1.037 214 V CA 1.253 63.477 62.300 -0.126 0.000 1.029 214 V CB -2.306 29.437 31.823 -0.134 0.000 0.663 214 V HN 0.608 nan 8.190 nan 0.000 0.454 215 P HA 0.060 nan 4.420 nan 0.000 0.267 215 P C -0.183 177.287 177.300 0.283 0.000 1.200 215 P CA 0.649 63.831 63.100 0.137 0.000 0.772 215 P CB 0.079 31.858 31.700 0.132 0.000 0.855 216 T N 3.423 118.137 114.554 0.266 0.000 2.834 216 T HA 0.145 4.495 4.350 0.000 0.000 0.298 216 T C -0.140 174.736 174.700 0.294 0.000 0.966 216 T CA 0.285 62.540 62.100 0.259 0.000 1.141 216 T CB -0.425 68.532 68.868 0.149 0.000 0.905 216 T HN 0.145 nan 8.240 nan 0.000 0.535 217 F N 3.375 123.386 119.950 0.102 0.000 2.411 217 F HA 0.493 5.020 4.527 0.000 0.000 0.350 217 F C 0.181 175.903 175.800 -0.131 0.000 1.114 217 F CA -0.587 57.300 58.000 -0.189 0.000 1.135 217 F CB 0.713 39.566 39.000 -0.246 0.000 1.120 217 F HN 0.418 nan 8.300 nan 0.000 0.495 218 S N 4.111 119.389 115.700 -0.702 0.000 2.536 218 S HA 0.791 5.261 4.470 0.000 0.000 0.298 218 S C -1.169 173.182 174.600 -0.416 0.000 1.083 218 S CA -0.756 57.231 58.200 -0.355 0.000 0.995 218 S CB 2.018 65.083 63.200 -0.225 0.000 1.058 218 S HN 0.413 nan 8.310 nan 0.000 0.488 219 V N 1.354 121.242 119.914 -0.044 0.000 2.588 219 V HA 0.866 4.986 4.120 0.000 0.000 0.304 219 V C 0.269 176.464 176.094 0.170 0.000 1.042 219 V CA -0.562 61.702 62.300 -0.059 0.000 0.877 219 V CB 1.808 33.564 31.823 -0.113 0.000 0.996 219 V HN 1.007 nan 8.190 nan 0.000 0.425 220 G N 2.377 111.128 108.800 -0.083 0.000 2.707 220 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 220 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 220 G C -1.910 172.937 174.900 -0.088 0.000 1.442 220 G CA -0.580 44.430 45.100 -0.150 0.000 1.009 220 G HN 0.650 nan 8.290 nan 0.000 0.515 221 W N 3.900 125.112 121.300 -0.147 0.000 2.322 221 W HA 0.461 5.121 4.660 0.000 0.000 0.307 221 W C 1.059 177.532 176.519 -0.077 0.000 1.220 221 W CA -0.770 56.531 57.345 -0.074 0.000 1.210 221 W CB 1.280 30.756 29.460 0.026 0.000 1.223 221 W HN 0.535 nan 8.180 nan 0.000 0.511 222 T N 3.269 117.525 114.554 -0.496 0.000 4.104 222 T HA 0.249 4.599 4.350 0.000 0.000 0.285 222 T C 1.394 175.686 174.700 -0.680 0.000 1.346 222 T CA 0.069 61.876 62.100 -0.490 0.000 1.158 222 T CB -0.269 68.374 68.868 -0.374 0.000 1.290 222 T HN 1.100 nan 8.240 nan 0.000 0.975 223 G N 1.513 109.980 108.800 -0.555 0.000 2.464 223 G HA2 -0.230 3.730 3.960 0.000 0.000 0.333 223 G HA3 -0.230 3.730 3.960 0.000 0.000 0.333 223 G C 0.317 174.833 174.900 -0.640 0.000 0.903 223 G CA 0.940 45.763 45.100 -0.462 0.000 0.795 223 G HN 1.195 nan 8.290 nan 0.000 0.510 224 T N -1.066 112.821 114.554 -1.110 0.000 2.907 224 T HA 0.519 4.869 4.350 0.000 0.000 0.344 224 T C -2.998 171.381 174.700 -0.536 0.000 1.675 224 T CA -0.456 61.270 62.100 -0.624 0.000 1.076 224 T CB 2.271 70.956 68.868 -0.305 0.000 1.483 224 T HN -0.038 nan 8.240 nan 0.000 0.487 225 P HA 0.355 nan 4.420 nan 0.000 0.276 225 P C 0.506 177.793 177.300 -0.022 0.000 1.261 225 P CA -0.382 62.753 63.100 0.059 0.000 0.800 225 P CB 0.786 32.572 31.700 0.144 0.000 1.066 226 V N 0.911 120.839 119.914 0.023 0.000 4.164 226 V HA 0.041 4.162 4.120 0.000 0.000 0.262 226 V C 1.046 177.144 176.094 0.006 0.000 0.858 226 V CA 1.131 63.434 62.300 0.007 0.000 0.792 226 V CB -0.006 31.839 31.823 0.037 0.000 1.143 226 V HN 0.771 nan 8.190 nan 0.000 0.368 227 S N -1.682 114.027 115.700 0.015 0.000 2.790 227 S HA 0.041 4.511 4.470 0.000 0.000 0.213 227 S C 0.894 175.508 174.600 0.024 0.000 0.790 227 S CA 0.491 58.700 58.200 0.014 0.000 1.339 227 S CB -0.350 62.850 63.200 0.000 0.000 1.297 227 S HN 1.055 nan 8.310 nan 0.000 0.565 228 T N 2.486 117.061 114.554 0.036 0.000 2.802 228 T HA -0.362 3.988 4.350 0.000 0.000 0.240 228 T C 2.070 176.797 174.700 0.046 0.000 1.158 228 T CA 2.989 65.117 62.100 0.047 0.000 1.120 228 T CB -1.180 67.719 68.868 0.051 0.000 0.809 228 T HN 0.758 nan 8.240 nan 0.000 0.494 229 G N 0.689 109.511 108.800 0.037 0.000 2.717 229 G HA2 -0.347 3.613 3.960 0.000 0.000 0.224 229 G HA3 -0.347 3.613 3.960 0.000 0.000 0.224 229 G C 1.610 176.530 174.900 0.034 0.000 1.088 229 G CA 1.689 46.808 45.100 0.033 0.000 0.734 229 G HN 0.673 nan 8.290 nan 0.000 0.616 230 K N -0.759 119.660 120.400 0.031 0.000 2.161 230 K HA 0.340 4.660 4.320 0.000 0.000 0.205 230 K C 2.459 179.081 176.600 0.035 0.000 1.035 230 K CA -0.067 56.236 56.287 0.027 0.000 0.970 230 K CB -0.272 32.235 32.500 0.011 0.000 0.866 230 K HN 0.184 nan 8.250 nan 0.000 0.461 231 L N 1.250 122.498 121.223 0.041 0.000 1.941 231 L HA -0.293 4.047 4.340 0.000 0.000 0.224 231 L C 2.384 179.322 176.870 0.113 0.000 1.081 231 L CA 1.518 56.393 54.840 0.058 0.000 0.784 231 L CB -0.721 41.395 42.059 0.094 0.000 0.894 231 L HN 0.015 nan 8.230 nan 0.000 0.436 232 V N -0.860 119.155 119.914 0.169 0.000 2.324 232 V HA -0.361 3.759 4.120 0.000 0.000 0.250 232 V C 2.698 178.893 176.094 0.168 0.000 1.060 232 V CA 2.129 64.560 62.300 0.218 0.000 1.042 232 V CB -0.625 31.275 31.823 0.129 0.000 0.650 232 V HN 0.542 nan 8.190 nan 0.000 0.450 233 S N -0.794 114.972 115.700 0.110 0.000 2.348 233 S HA -0.288 4.182 4.470 0.000 0.000 0.221 233 S C 2.059 176.729 174.600 0.117 0.000 1.033 233 S CA 2.118 60.382 58.200 0.107 0.000 1.010 233 S CB -0.259 62.980 63.200 0.066 0.000 0.891 233 S HN 0.722 nan 8.310 nan 0.000 0.442 234 Q N 0.057 119.898 119.800 0.068 0.000 2.135 234 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 234 Q C 2.176 178.199 176.000 0.039 0.000 0.981 234 Q CA 1.496 57.321 55.803 0.037 0.000 0.856 234 Q CB -0.240 28.493 28.738 -0.007 0.000 0.902 234 Q HN 0.498 nan 8.270 nan 0.000 0.425 235 I N -0.008 120.578 120.570 0.028 0.000 2.202 235 I HA -0.231 3.939 4.170 0.000 0.000 0.242 235 I C 2.324 178.487 176.117 0.078 0.000 1.091 235 I CA 1.660 62.959 61.300 -0.002 0.000 1.368 235 I CB -1.280 36.657 38.000 -0.105 0.000 1.058 235 I HN 0.291 nan 8.210 nan 0.000 0.410 236 H N 1.643 120.732 119.070 0.033 0.000 2.390 236 H HA -0.132 4.424 4.556 0.000 0.000 0.298 236 H C 2.115 177.415 175.328 -0.046 0.000 1.106 236 H CA 2.151 58.198 56.048 -0.003 0.000 1.297 236 H CB 0.099 29.879 29.762 0.030 0.000 1.375 236 H HN 0.278 nan 8.280 nan 0.000 0.509 237 A N -0.319 122.474 122.820 -0.045 0.000 1.968 237 A HA -0.074 4.246 4.320 0.000 0.000 0.217 237 A C 2.276 179.790 177.584 -0.116 0.000 1.169 237 A CA 1.075 53.052 52.037 -0.101 0.000 0.638 237 A CB -1.061 17.944 19.000 0.008 0.000 0.812 237 A HN 0.568 nan 8.150 nan 0.000 0.446 238 F N 2.001 121.828 119.950 -0.204 0.000 2.102 238 F HA -0.209 4.319 4.527 0.000 0.000 0.298 238 F C 2.328 177.953 175.800 -0.292 0.000 1.105 238 F CA 2.150 60.026 58.000 -0.206 0.000 1.239 238 F CB -0.259 38.630 39.000 -0.187 0.000 0.991 238 F HN 0.334 nan 8.300 nan 0.000 0.474 239 K N -0.215 119.810 120.400 -0.625 0.000 2.160 239 K HA -0.237 4.084 4.320 0.000 0.000 0.206 239 K C 1.739 177.971 176.600 -0.613 0.000 1.047 239 K CA 1.686 57.381 56.287 -0.987 0.000 0.930 239 K CB -0.702 30.939 32.500 -1.433 0.000 0.720 239 K HN 0.379 nan 8.250 nan 0.000 0.450 240 Q N 1.302 120.821 119.800 -0.467 0.000 2.020 240 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 240 Q C 2.149 177.983 176.000 -0.275 0.000 0.974 240 Q CA 1.817 57.434 55.803 -0.309 0.000 0.829 240 Q CB -0.304 28.282 28.738 -0.253 0.000 0.894 240 Q HN 0.656 nan 8.270 nan 0.000 0.433 241 E N 0.898 120.914 120.200 -0.307 0.000 2.028 241 E HA -0.148 4.202 4.350 0.000 0.000 0.191 241 E C 0.105 176.529 176.600 -0.293 0.000 0.988 241 E CA 0.963 57.215 56.400 -0.246 0.000 0.799 241 E CB 0.224 29.819 29.700 -0.175 0.000 0.755 241 E HN 0.050 nan 8.360 nan 0.000 0.447 242 D N -0.112 119.958 120.400 -0.550 0.000 2.483 242 D HA 0.067 4.707 4.640 0.000 0.000 0.281 242 D C 0.420 176.462 176.300 -0.431 0.000 1.174 242 D CA -0.019 53.705 54.000 -0.460 0.000 0.938 242 D CB 0.780 41.305 40.800 -0.459 0.000 1.002 242 D HN 0.124 nan 8.370 nan 0.000 0.501 243 S N 2.155 117.727 115.700 -0.214 0.000 2.402 243 S HA -0.126 4.344 4.470 0.000 0.000 0.229 243 S C 1.708 176.339 174.600 0.052 0.000 1.021 243 S CA 0.543 58.706 58.200 -0.063 0.000 0.974 243 S CB 0.130 63.311 63.200 -0.033 0.000 0.800 243 S HN 0.312 nan 8.310 nan 0.000 0.484 244 K N 1.640 122.058 120.400 0.031 0.000 2.002 244 K HA -0.011 4.309 4.320 0.000 0.000 0.209 244 K C 2.047 178.738 176.600 0.150 0.000 1.048 244 K CA 1.501 57.835 56.287 0.079 0.000 0.930 244 K CB -0.311 32.218 32.500 0.049 0.000 0.714 244 K HN 0.324 nan 8.250 nan 0.000 0.438 245 N N 0.082 118.886 118.700 0.172 0.000 2.244 245 N HA -0.159 4.581 4.740 0.000 0.000 0.183 245 N C 1.714 177.468 175.510 0.406 0.000 1.016 245 N CA 0.950 54.173 53.050 0.288 0.000 0.866 245 N CB -0.175 38.515 38.487 0.339 0.000 0.980 245 N HN 0.215 nan 8.380 nan 0.000 0.430 246 Y N 1.964 122.393 120.300 0.215 0.000 2.200 246 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 246 Y C 2.595 178.658 175.900 0.272 0.000 1.137 246 Y CA 1.562 59.827 58.100 0.276 0.000 1.163 246 Y CB -0.309 38.193 38.460 0.069 0.000 0.988 246 Y HN -0.019 nan 8.280 nan 0.000 0.518 247 Q N -0.703 119.208 119.800 0.185 0.000 2.119 247 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 247 Q C 2.344 178.389 176.000 0.076 0.000 0.972 247 Q CA 2.066 57.913 55.803 0.073 0.000 0.847 247 Q CB -0.813 27.989 28.738 0.107 0.000 0.903 247 Q HN 0.691 nan 8.270 nan 0.000 0.433 248 H N -0.911 118.211 119.070 0.087 0.000 2.353 248 H HA -0.162 4.394 4.556 0.000 0.000 0.300 248 H C 1.732 177.109 175.328 0.082 0.000 1.090 248 H CA 1.614 57.711 56.048 0.080 0.000 1.327 248 H CB -0.277 29.548 29.762 0.105 0.000 1.383 248 H HN 0.421 nan 8.280 nan 0.000 0.508 249 F N 1.650 121.563 119.950 -0.062 0.000 2.095 249 F HA -0.221 4.306 4.527 0.000 0.000 0.298 249 F C 2.379 178.069 175.800 -0.183 0.000 1.104 249 F CA 1.395 59.322 58.000 -0.121 0.000 1.232 249 F CB -0.813 38.151 39.000 -0.061 0.000 0.987 249 F HN 0.083 nan 8.300 nan 0.000 0.475 250 L N -0.486 120.483 121.223 -0.424 0.000 2.046 250 L HA -0.233 4.107 4.340 0.000 0.000 0.208 250 L C 2.369 179.103 176.870 -0.225 0.000 1.077 250 L CA 1.846 56.438 54.840 -0.415 0.000 0.747 250 L CB -1.320 40.584 42.059 -0.258 0.000 0.896 250 L HN 0.182 nan 8.230 nan 0.000 0.432 251 T N -0.859 113.581 114.554 -0.190 0.000 2.708 251 T HA -0.132 4.219 4.350 0.000 0.000 0.266 251 T C 2.088 176.655 174.700 -0.221 0.000 1.037 251 T CA 0.965 62.968 62.100 -0.162 0.000 1.146 251 T CB -0.106 68.687 68.868 -0.125 0.000 0.865 251 T HN 0.196 nan 8.240 nan 0.000 0.435 252 R N 1.473 121.776 120.500 -0.328 0.000 2.075 252 R HA 0.006 4.346 4.340 0.000 0.000 0.232 252 R C 2.396 178.557 176.300 -0.230 0.000 1.126 252 R CA 0.806 56.739 56.100 -0.278 0.000 0.963 252 R CB -1.102 29.006 30.300 -0.320 0.000 0.858 252 R HN 0.486 nan 8.270 nan 0.000 0.435 253 N N 1.348 119.841 118.700 -0.345 0.000 2.036 253 N HA -0.180 4.560 4.740 0.000 0.000 0.195 253 N C 1.155 176.565 175.510 -0.167 0.000 1.037 253 N CA 1.394 54.262 53.050 -0.302 0.000 0.855 253 N CB -0.087 38.095 38.487 -0.508 0.000 1.033 253 N HN 0.174 nan 8.380 nan 0.000 0.423 254 N N 1.046 119.648 118.700 -0.164 0.000 2.309 254 N HA -0.095 4.645 4.740 0.000 0.000 0.182 254 N C 1.359 176.800 175.510 -0.115 0.000 1.018 254 N CA 0.713 53.676 53.050 -0.146 0.000 0.876 254 N CB -0.211 38.147 38.487 -0.215 0.000 0.972 254 N HN 0.420 nan 8.380 nan 0.000 0.434 255 E N 0.770 120.905 120.200 -0.108 0.000 2.107 255 E HA 0.050 4.400 4.350 0.000 0.000 0.191 255 E C 1.257 177.825 176.600 -0.054 0.000 0.982 255 E CA 0.075 56.428 56.400 -0.077 0.000 0.809 255 E CB 0.094 29.752 29.700 -0.071 0.000 0.756 255 E HN 0.361 nan 8.360 nan 0.000 0.459 259 Q N 1.350 121.143 119.800 -0.011 0.000 2.079 259 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 259 Q C 2.006 178.018 176.000 0.020 0.000 0.974 259 Q CA 1.516 57.318 55.803 -0.001 0.000 0.840 259 Q CB -0.011 28.726 28.738 -0.002 0.000 0.898 259 Q HN 0.303 nan 8.270 nan 0.000 0.430 260 I N 0.472 121.069 120.570 0.044 0.000 2.226 260 I HA -0.284 3.886 4.170 0.000 0.000 0.245 260 I C 2.172 178.399 176.117 0.183 0.000 1.100 260 I CA 1.138 62.505 61.300 0.111 0.000 1.374 260 I CB -0.300 37.783 38.000 0.139 0.000 1.057 260 I HN 0.210 nan 8.210 nan 0.000 0.413 261 I N 0.387 121.001 120.570 0.073 0.000 2.208 261 I HA -0.340 3.830 4.170 0.000 0.000 0.245 261 I C 2.738 178.914 176.117 0.098 0.000 1.097 261 I CA 1.513 62.834 61.300 0.035 0.000 1.363 261 I CB -0.404 37.567 38.000 -0.048 0.000 1.051 261 I HN 0.376 nan 8.210 nan 0.000 0.413 262 Q N 1.057 120.892 119.800 0.058 0.000 2.119 262 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 262 Q C 2.335 178.382 176.000 0.079 0.000 0.972 262 Q CA 1.708 57.551 55.803 0.067 0.000 0.847 262 Q CB -0.066 28.684 28.738 0.021 0.000 0.903 262 Q HN 0.535 nan 8.270 nan 0.000 0.433 263 A N 0.072 122.915 122.820 0.038 0.000 1.940 263 A HA -0.174 4.146 4.320 0.000 0.000 0.219 263 A C 1.741 179.263 177.584 -0.104 0.000 1.176 263 A CA 1.204 53.199 52.037 -0.070 0.000 0.631 263 A CB -0.867 18.043 19.000 -0.149 0.000 0.814 263 A HN 0.487 nan 8.150 nan 0.000 0.446 264 F N -1.157 118.715 119.950 -0.130 0.000 2.060 264 F HA -0.123 4.404 4.527 0.000 0.000 0.295 264 F C 2.396 178.154 175.800 -0.071 0.000 1.120 264 F CA 2.031 59.947 58.000 -0.140 0.000 1.205 264 F CB -0.611 38.321 39.000 -0.112 0.000 0.986 264 F HN 0.444 nan 8.300 nan 0.000 0.470 265 H N -0.103 119.029 119.070 0.104 0.000 2.319 265 H HA -0.184 4.372 4.556 0.000 0.000 0.297 265 H C 2.162 177.480 175.328 -0.017 0.000 1.097 265 H CA 2.405 58.470 56.048 0.029 0.000 1.285 265 H CB -0.479 29.291 29.762 0.012 0.000 1.368 265 H HN 0.230 nan 8.280 nan 0.000 0.495 266 T N -2.188 112.356 114.554 -0.017 0.000 3.107 266 T HA 0.108 4.458 4.350 0.000 0.000 0.249 266 T C 0.421 175.045 174.700 -0.127 0.000 1.096 266 T CA 0.011 62.052 62.100 -0.100 0.000 1.012 266 T CB -0.019 68.834 68.868 -0.026 0.000 0.977 266 T HN 0.282 nan 8.240 nan 0.000 0.527 267 K N 1.546 121.854 120.400 -0.154 0.000 3.150 267 K HA -0.144 4.176 4.320 0.000 0.000 0.267 267 K C -0.685 175.798 176.600 -0.195 0.000 1.028 267 K CA 0.753 56.921 56.287 -0.199 0.000 0.753 267 K CB -2.015 30.388 32.500 -0.162 0.000 1.288 267 K HN 0.587 nan 8.250 nan 0.000 0.473 268 D N 1.333 121.611 120.400 -0.204 0.000 2.499 268 D HA 0.132 4.772 4.640 0.000 0.000 0.225 268 D C 1.077 177.201 176.300 -0.292 0.000 1.124 268 D CA -0.199 53.688 54.000 -0.188 0.000 0.938 268 D CB 0.438 41.159 40.800 -0.130 0.000 1.014 268 D HN 0.180 nan 8.370 nan 0.000 0.517 269 E N 1.477 121.480 120.200 -0.328 0.000 2.070 269 E HA -0.206 4.144 4.350 0.000 0.000 0.197 269 E C 1.209 177.417 176.600 -0.653 0.000 1.004 269 E CA 0.989 57.059 56.400 -0.550 0.000 0.805 269 E CB 0.328 29.823 29.700 -0.342 0.000 0.744 269 E HN 0.471 nan 8.360 nan 0.000 0.451 270 E N 0.632 120.682 120.200 -0.251 0.000 2.118 270 E HA -0.185 4.165 4.350 0.000 0.000 0.195 270 E C 2.124 178.659 176.600 -0.108 0.000 0.992 270 E CA 0.577 56.938 56.400 -0.065 0.000 0.804 270 E CB -0.261 29.447 29.700 0.014 0.000 0.741 270 E HN 0.167 nan 8.360 nan 0.000 0.458 271 L N 0.682 121.810 121.223 -0.158 0.000 2.093 271 L HA -0.093 4.247 4.340 0.000 0.000 0.208 271 L C 2.210 178.985 176.870 -0.158 0.000 1.085 271 L CA 1.030 55.801 54.840 -0.115 0.000 0.755 271 L CB -0.573 41.427 42.059 -0.099 0.000 0.904 271 L HN 0.098 nan 8.230 nan 0.000 0.435 272 L N -1.210 119.812 121.223 -0.335 0.000 1.994 272 L HA -0.227 4.114 4.340 0.000 0.000 0.208 272 L C 2.336 179.066 176.870 -0.233 0.000 1.071 272 L CA 1.937 56.534 54.840 -0.405 0.000 0.745 272 L CB -1.015 40.577 42.059 -0.780 0.000 0.892 272 L HN 0.299 nan 8.230 nan 0.000 0.431 273 Y N 0.111 120.366 120.300 -0.076 0.000 2.128 273 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 273 Y C 3.062 178.982 175.900 0.033 0.000 1.154 273 Y CA 1.352 59.457 58.100 0.009 0.000 1.149 273 Y CB -1.747 36.721 38.460 0.014 0.000 0.976 273 Y HN 0.468 nan 8.280 nan 0.000 0.505 274 S N -1.080 114.711 115.700 0.152 0.000 2.382 274 S HA -0.183 4.287 4.470 0.000 0.000 0.228 274 S C 2.105 176.757 174.600 0.087 0.000 1.027 274 S CA 1.409 59.673 58.200 0.106 0.000 0.991 274 S CB -0.866 62.374 63.200 0.066 0.000 0.823 274 S HN 0.352 nan 8.310 nan 0.000 0.469 275 S N 1.769 117.506 115.700 0.062 0.000 2.368 275 S HA 0.105 4.575 4.470 0.000 0.000 0.224 275 S C 1.814 176.480 174.600 0.110 0.000 1.029 275 S CA 1.073 59.312 58.200 0.065 0.000 0.988 275 S CB -0.398 62.825 63.200 0.039 0.000 0.838 275 S HN 0.421 nan 8.310 nan 0.000 0.462 276 I N 1.965 122.624 120.570 0.149 0.000 2.226 276 I HA -0.123 4.047 4.170 0.000 0.000 0.245 276 I C 2.129 178.356 176.117 0.183 0.000 1.100 276 I CA 1.400 62.828 61.300 0.212 0.000 1.374 276 I CB -0.999 37.192 38.000 0.317 0.000 1.057 276 I HN 0.302 nan 8.210 nan 0.000 0.413 277 K N 0.577 121.075 120.400 0.163 0.000 2.057 277 K HA -0.181 4.139 4.320 0.000 0.000 0.207 277 K C 1.977 178.645 176.600 0.113 0.000 1.049 277 K CA 1.268 57.635 56.287 0.133 0.000 0.931 277 K CB -0.092 32.478 32.500 0.117 0.000 0.714 277 K HN 0.395 nan 8.250 nan 0.000 0.440 278 E N 0.636 120.899 120.200 0.104 0.000 2.072 278 E HA -0.179 4.171 4.350 0.000 0.000 0.191 278 E C 1.928 178.591 176.600 0.105 0.000 0.985 278 E CA 0.806 57.261 56.400 0.091 0.000 0.801 278 E CB -0.073 29.669 29.700 0.070 0.000 0.750 278 E HN 0.208 nan 8.360 nan 0.000 0.452 279 N N 1.426 120.197 118.700 0.118 0.000 2.120 279 N HA -0.187 4.553 4.740 0.000 0.000 0.188 279 N C 1.718 177.325 175.510 0.160 0.000 1.024 279 N CA 1.090 54.224 53.050 0.140 0.000 0.852 279 N CB -0.116 38.464 38.487 0.155 0.000 1.003 279 N HN 0.050 nan 8.380 nan 0.000 0.424 280 R N 0.308 120.896 120.500 0.147 0.000 2.083 280 R HA -0.068 4.272 4.340 0.000 0.000 0.237 280 R C 1.874 178.239 176.300 0.109 0.000 1.137 280 R CA 1.128 57.305 56.100 0.128 0.000 0.951 280 R CB 0.003 30.372 30.300 0.116 0.000 0.851 280 R HN 0.176 nan 8.270 nan 0.000 0.434 281 R N 0.917 121.479 120.500 0.105 0.000 2.081 281 R HA -0.133 4.207 4.340 0.000 0.000 0.235 281 R C 2.410 178.776 176.300 0.111 0.000 1.131 281 R CA 1.690 57.845 56.100 0.091 0.000 0.960 281 R CB -0.818 29.534 30.300 0.087 0.000 0.856 281 R HN 0.527 nan 8.270 nan 0.000 0.436 282 I N -1.850 118.814 120.570 0.156 0.000 2.546 282 I HA -0.121 4.049 4.170 0.000 0.000 0.255 282 I C 2.001 178.258 176.117 0.233 0.000 1.163 282 I CA 1.216 62.655 61.300 0.232 0.000 1.457 282 I CB -0.349 37.817 38.000 0.277 0.000 1.092 282 I HN -0.053 nan 8.210 nan 0.000 0.434 283 L N 0.504 121.842 121.223 0.192 0.000 2.109 283 L HA -0.107 4.233 4.340 0.000 0.000 0.207 283 L C 2.827 179.662 176.870 -0.059 0.000 1.086 283 L CA 1.265 56.145 54.840 0.066 0.000 0.760 283 L CB -0.470 41.670 42.059 0.136 0.000 0.910 283 L HN 0.321 nan 8.230 nan 0.000 0.437 284 Q N -0.494 119.302 119.800 -0.007 0.000 2.079 284 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 284 Q C 2.110 178.067 176.000 -0.073 0.000 0.974 284 Q CA 1.066 56.844 55.803 -0.041 0.000 0.840 284 Q CB -0.021 28.714 28.738 -0.005 0.000 0.898 284 Q HN 0.383 nan 8.270 nan 0.000 0.430 285 E N 0.835 121.017 120.200 -0.031 0.000 2.058 285 E HA -0.191 4.160 4.350 0.000 0.000 0.194 285 E C 2.074 178.595 176.600 -0.132 0.000 0.997 285 E CA 0.757 57.138 56.400 -0.032 0.000 0.801 285 E CB -0.250 29.486 29.700 0.060 0.000 0.746 285 E HN 0.202 nan 8.360 nan 0.000 0.450 286 L N 0.790 121.885 121.223 -0.213 0.000 1.989 286 L HA -0.102 4.238 4.340 0.000 0.000 0.211 286 L C 2.226 178.771 176.870 -0.543 0.000 1.071 286 L CA 2.570 57.138 54.840 -0.452 0.000 0.749 286 L CB -1.106 40.485 42.059 -0.780 0.000 0.890 286 L HN 0.129 nan 8.230 nan 0.000 0.431 287 G N -1.906 106.644 108.800 -0.417 0.000 2.446 287 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 287 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 287 G C 1.436 176.148 174.900 -0.314 0.000 1.168 287 G CA 1.281 46.159 45.100 -0.369 0.000 0.771 287 G HN 0.458 nan 8.290 nan 0.000 0.551 288 T N 0.944 115.360 114.554 -0.230 0.000 2.652 288 T HA -0.109 4.241 4.350 0.000 0.000 0.267 288 T C 2.305 176.886 174.700 -0.198 0.000 1.039 288 T CA 1.617 63.616 62.100 -0.169 0.000 1.153 288 T CB -0.208 68.597 68.868 -0.106 0.000 0.863 288 T HN 0.335 nan 8.240 nan 0.000 0.428 289 K N 1.023 121.270 120.400 -0.256 0.000 2.362 289 K HA 0.155 4.475 4.320 0.000 0.000 0.200 289 K C 2.185 178.524 176.600 -0.435 0.000 1.046 289 K CA 0.827 56.974 56.287 -0.233 0.000 0.952 289 K CB -0.034 32.390 32.500 -0.126 0.000 0.753 289 K HN 0.278 nan 8.250 nan 0.000 0.466 290 A N 0.386 122.775 122.820 -0.718 0.000 2.238 290 A HA 0.244 4.564 4.320 0.000 0.000 0.210 290 A C 1.312 178.738 177.584 -0.264 0.000 1.179 290 A CA 0.568 52.192 52.037 -0.689 0.000 0.827 290 A CB -0.056 18.434 19.000 -0.849 0.000 0.856 290 A HN 0.327 nan 8.150 nan 0.000 0.488 291 G N -1.257 107.413 108.800 -0.217 0.000 2.160 291 G HA2 -0.073 3.887 3.960 0.000 0.000 0.244 291 G HA3 -0.073 3.887 3.960 0.000 0.000 0.244 291 G C 0.015 174.844 174.900 -0.120 0.000 1.022 291 G CA 0.454 45.479 45.100 -0.124 0.000 0.741 291 G HN 1.329 nan 8.290 nan 0.000 0.508 292 V N -0.842 118.977 119.914 -0.160 0.000 3.141 292 V HA 0.777 4.897 4.120 0.000 0.000 0.312 292 V C -0.882 175.134 176.094 -0.130 0.000 1.157 292 V CA -1.168 61.053 62.300 -0.131 0.000 1.041 292 V CB 2.165 33.904 31.823 -0.140 0.000 1.071 292 V HN 0.293 nan 8.190 nan 0.000 0.441 293 N N 3.453 122.095 118.700 -0.097 0.000 2.621 293 N HA 0.455 5.195 4.740 0.000 0.000 0.237 293 N C 0.696 176.162 175.510 -0.073 0.000 0.997 293 N CA -0.369 52.631 53.050 -0.084 0.000 0.918 293 N CB 1.246 39.694 38.487 -0.064 0.000 1.122 293 N HN 0.583 nan 8.380 nan 0.000 0.510 294 I N 0.193 120.712 120.570 -0.085 0.000 2.315 294 I HA -0.154 4.016 4.170 0.000 0.000 0.248 294 I C 0.390 176.493 176.117 -0.023 0.000 1.117 294 I CA 1.190 62.464 61.300 -0.043 0.000 1.404 294 I CB 0.109 38.079 38.000 -0.049 0.000 1.071 294 I HN 0.425 nan 8.210 nan 0.000 0.419 295 E N 1.534 121.711 120.200 -0.037 0.000 2.115 295 E HA 0.160 4.511 4.350 0.000 0.000 0.282 295 E C 0.081 176.649 176.600 -0.053 0.000 0.987 295 E CA -0.306 56.070 56.400 -0.040 0.000 0.797 295 E CB 1.076 30.757 29.700 -0.032 0.000 1.086 295 E HN 0.227 nan 8.360 nan 0.000 0.397 296 T N -0.108 114.405 114.554 -0.067 0.000 2.754 296 T HA 0.095 4.445 4.350 0.000 0.000 0.286 296 T C 1.379 176.034 174.700 -0.075 0.000 0.997 296 T CA -0.656 61.399 62.100 -0.075 0.000 0.982 296 T CB 1.222 70.031 68.868 -0.097 0.000 1.027 296 T HN 0.213 nan 8.240 nan 0.000 0.529 297 S N 0.071 115.729 115.700 -0.071 0.000 2.365 297 S HA -0.104 4.366 4.470 0.000 0.000 0.225 297 S C 1.877 176.431 174.600 -0.077 0.000 1.039 297 S CA 0.986 59.148 58.200 -0.062 0.000 1.033 297 S CB -0.630 62.538 63.200 -0.055 0.000 0.887 297 S HN 0.539 nan 8.310 nan 0.000 0.447 298 L N 1.298 122.459 121.223 -0.103 0.000 2.093 298 L HA 0.062 4.402 4.340 0.000 0.000 0.208 298 L C 2.012 178.783 176.870 -0.165 0.000 1.085 298 L CA 1.378 56.139 54.840 -0.133 0.000 0.755 298 L CB -0.675 41.285 42.059 -0.164 0.000 0.904 298 L HN 0.296 nan 8.230 nan 0.000 0.435 299 L N -0.874 120.257 121.223 -0.152 0.000 2.093 299 L HA -0.231 4.110 4.340 0.000 0.000 0.208 299 L C 2.562 179.366 176.870 -0.109 0.000 1.085 299 L CA 1.318 56.066 54.840 -0.154 0.000 0.755 299 L CB -0.506 41.485 42.059 -0.114 0.000 0.904 299 L HN 0.281 nan 8.230 nan 0.000 0.435 300 K N 0.002 120.357 120.400 -0.074 0.000 2.057 300 K HA -0.204 4.116 4.320 0.000 0.000 0.207 300 K C 1.947 178.528 176.600 -0.031 0.000 1.049 300 K CA 1.330 57.593 56.287 -0.040 0.000 0.931 300 K CB 0.113 32.594 32.500 -0.032 0.000 0.714 300 K HN 0.186 nan 8.250 nan 0.000 0.440 301 E N 1.108 121.279 120.200 -0.048 0.000 2.106 301 E HA -0.183 4.167 4.350 0.000 0.000 0.192 301 E C 2.042 178.635 176.600 -0.011 0.000 0.984 301 E CA 0.724 57.113 56.400 -0.019 0.000 0.806 301 E CB -0.296 29.388 29.700 -0.028 0.000 0.750 301 E HN 0.393 nan 8.360 nan 0.000 0.458 302 L N 0.506 121.642 121.223 -0.144 0.000 1.994 302 L HA -0.185 4.155 4.340 0.000 0.000 0.208 302 L C 2.280 179.175 176.870 0.040 0.000 1.071 302 L CA 1.820 56.480 54.840 -0.301 0.000 0.745 302 L CB -0.278 41.422 42.059 -0.599 0.000 0.892 302 L HN 0.081 nan 8.230 nan 0.000 0.431 303 A N -0.464 122.361 122.820 0.008 0.000 1.855 303 A HA -0.232 4.088 4.320 0.000 0.000 0.215 303 A C 1.906 179.553 177.584 0.104 0.000 1.191 303 A CA 1.820 53.905 52.037 0.079 0.000 0.613 303 A CB -0.831 18.197 19.000 0.047 0.000 0.829 303 A HN 0.515 nan 8.150 nan 0.000 0.442 304 D N 0.387 120.829 120.400 0.071 0.000 2.116 304 D HA -0.157 4.483 4.640 0.000 0.000 0.193 304 D C 2.498 178.848 176.300 0.083 0.000 0.998 304 D CA 2.005 56.043 54.000 0.064 0.000 0.836 304 D CB -0.424 40.401 40.800 0.042 0.000 0.951 304 D HN 0.573 nan 8.370 nan 0.000 0.449 305 S N 0.656 116.434 115.700 0.131 0.000 2.382 305 S HA -0.081 4.389 4.470 0.000 0.000 0.228 305 S C 2.203 176.865 174.600 0.104 0.000 1.027 305 S CA 1.202 59.481 58.200 0.132 0.000 0.991 305 S CB -0.443 62.890 63.200 0.222 0.000 0.823 305 S HN 0.289 nan 8.310 nan 0.000 0.469 306 A N 1.982 124.912 122.820 0.184 0.000 1.902 306 A HA -0.125 4.195 4.320 0.000 0.000 0.217 306 A C 2.193 179.799 177.584 0.037 0.000 1.181 306 A CA 1.594 53.700 52.037 0.115 0.000 0.623 306 A CB -0.683 18.451 19.000 0.225 0.000 0.818 306 A HN 0.642 nan 8.150 nan 0.000 0.443 307 E N 0.199 120.432 120.200 0.054 0.000 2.047 307 E HA -0.100 4.250 4.350 0.000 0.000 0.191 307 E C 0.368 176.960 176.600 -0.013 0.000 0.987 307 E CA 0.382 56.794 56.400 0.019 0.000 0.799 307 E CB -0.178 29.548 29.700 0.043 0.000 0.752 307 E HN 0.553 nan 8.360 nan 0.000 0.449 311 G N -0.010 108.579 108.800 -0.352 0.000 3.247 311 G HA2 0.900 4.860 3.960 0.000 0.000 0.163 311 G HA3 0.900 4.860 3.960 0.000 0.000 0.163 311 G C -0.433 174.369 174.900 -0.162 0.000 1.206 311 G CA 0.181 44.947 45.100 -0.556 0.000 0.918 311 G HN 1.320 nan 8.290 nan 0.000 0.625 312 A N -2.293 120.587 122.820 0.101 0.000 2.606 312 A HA 0.888 5.208 4.320 0.000 0.000 0.293 312 A C -0.372 177.370 177.584 0.263 0.000 1.082 312 A CA 0.191 52.360 52.037 0.220 0.000 0.685 312 A CB 1.478 20.680 19.000 0.337 0.000 1.284 312 A HN 2.062 nan 8.150 nan 0.000 0.408 313 G N -0.172 108.761 108.800 0.222 0.000 2.660 313 G HA2 0.816 4.776 3.960 0.000 0.000 0.290 313 G HA3 0.816 4.776 3.960 0.000 0.000 0.290 313 G C -1.295 173.701 174.900 0.161 0.000 1.432 313 G CA -0.106 45.116 45.100 0.204 0.000 0.807 313 G HN 1.417 nan 8.290 nan 0.000 0.485 314 K N -1.674 118.799 120.400 0.121 0.000 2.772 314 K HA 0.574 4.894 4.320 0.000 0.000 0.292 314 K C -0.360 176.274 176.600 0.058 0.000 1.049 314 K CA -0.764 55.582 56.287 0.098 0.000 0.846 314 K CB 0.625 33.214 32.500 0.149 0.000 1.514 314 K HN 1.053 nan 8.250 nan 0.000 0.373 315 S N 0.194 115.924 115.700 0.049 0.000 2.579 315 S HA 0.208 4.678 4.470 0.000 0.000 0.275 315 S C -0.037 174.611 174.600 0.080 0.000 1.345 315 S CA -0.493 57.727 58.200 0.032 0.000 1.031 315 S CB 1.135 64.356 63.200 0.035 0.000 0.892 315 S HN 0.588 nan 8.310 nan 0.000 0.529 316 S N 1.500 117.245 115.700 0.075 0.000 2.530 316 S HA 0.675 5.145 4.470 0.000 0.000 0.322 316 S C 0.511 175.182 174.600 0.119 0.000 1.085 316 S CA 0.425 58.701 58.200 0.127 0.000 1.096 316 S CB -0.296 62.982 63.200 0.129 0.000 0.988 316 S HN 2.005 nan 8.310 nan 0.000 0.466 317 G N 3.919 112.778 108.800 0.098 0.000 2.513 317 G HA2 -0.212 3.749 3.960 0.000 0.000 0.227 317 G HA3 -0.212 3.749 3.960 0.000 0.000 0.227 317 G C 0.786 175.619 174.900 -0.112 0.000 1.176 317 G CA 0.042 45.134 45.100 -0.013 0.000 0.967 317 G HN 0.989 nan 8.290 nan 0.000 0.587 318 S N 1.380 117.027 115.700 -0.088 0.000 2.461 318 S HA 0.388 4.858 4.470 0.000 0.000 0.228 318 S C 1.701 176.391 174.600 0.151 0.000 1.005 318 S CA 1.658 59.837 58.200 -0.035 0.000 0.942 318 S CB -0.597 62.601 63.200 -0.005 0.000 0.776 318 S HN 2.543 nan 8.310 nan 0.000 0.514 319 G N 0.433 109.284 108.800 0.085 0.000 2.681 319 G HA2 0.218 4.178 3.960 0.000 0.000 0.220 319 G HA3 0.218 4.178 3.960 0.000 0.000 0.220 319 G C 0.600 175.518 174.900 0.030 0.000 1.353 319 G CA -0.424 44.713 45.100 0.063 0.000 0.872 319 G HN 1.339 nan 8.290 nan 0.000 0.557 320 G N -1.678 107.119 108.800 -0.005 0.000 2.155 320 G HA2 0.461 4.421 3.960 0.000 0.000 0.257 320 G HA3 0.461 4.421 3.960 0.000 0.000 0.257 320 G C 1.560 176.426 174.900 -0.056 0.000 0.983 320 G CA 0.919 46.003 45.100 -0.026 0.000 0.676 320 G HN 3.169 nan 8.290 nan 0.000 0.528 321 G N -1.740 107.014 108.800 -0.077 0.000 2.332 321 G HA2 0.505 4.465 3.960 0.000 0.000 0.265 321 G HA3 0.505 4.465 3.960 0.000 0.000 0.265 321 G C -0.210 174.612 174.900 -0.129 0.000 1.329 321 G CA 0.557 45.570 45.100 -0.146 0.000 0.949 321 G HN 1.310 nan 8.290 nan 0.000 0.476 322 D N -1.621 118.672 120.400 -0.178 0.000 3.301 322 D HA -0.194 4.446 4.640 0.000 0.000 0.217 322 D C 0.754 177.048 176.300 -0.010 0.000 1.548 322 D CA 1.390 55.395 54.000 0.009 0.000 1.118 322 D CB -1.259 39.639 40.800 0.163 0.000 0.684 322 D HN 0.993 nan 8.370 nan 0.000 0.821 323 C N 0.643 120.037 119.300 0.156 0.000 2.443 323 C HA 0.688 5.148 4.460 0.000 0.000 0.369 323 C C 1.111 176.082 174.990 -0.032 0.000 1.241 323 C CA 0.326 59.389 59.018 0.076 0.000 2.413 323 C CB 0.720 28.529 27.740 0.116 0.000 2.451 323 C HN 0.615 nan 8.230 nan 0.000 0.595 324 G N 0.527 109.249 108.800 -0.130 0.000 2.519 324 G HA2 0.796 4.756 3.960 0.000 0.000 0.307 324 G HA3 0.796 4.756 3.960 0.000 0.000 0.307 324 G C -1.191 173.599 174.900 -0.183 0.000 1.266 324 G CA -0.484 44.520 45.100 -0.160 0.000 0.970 324 G HN 0.790 nan 8.290 nan 0.000 0.481 325 I N -1.524 118.983 120.570 -0.104 0.000 3.108 325 I HA 1.006 5.177 4.170 0.000 0.000 0.312 325 I C -0.084 175.994 176.117 -0.065 0.000 1.095 325 I CA -1.815 59.371 61.300 -0.189 0.000 1.000 325 I CB 2.062 39.950 38.000 -0.186 0.000 1.229 325 I HN 0.967 nan 8.210 nan 0.000 0.454 326 A N 1.604 124.292 122.820 -0.220 0.000 2.612 326 A HA 0.845 5.165 4.320 0.000 0.000 0.293 326 A C -1.961 175.487 177.584 -0.227 0.000 1.075 326 A CA -0.432 51.592 52.037 -0.023 0.000 0.680 326 A CB 0.929 20.060 19.000 0.218 0.000 1.279 326 A HN 0.573 nan 8.150 nan 0.000 0.411 327 F N 0.710 120.785 119.950 0.208 0.000 2.520 327 F HA 0.717 5.244 4.527 0.000 0.000 0.322 327 F C 0.614 176.510 175.800 0.160 0.000 1.103 327 F CA -0.068 58.092 58.000 0.266 0.000 0.926 327 F CB 2.776 42.011 39.000 0.391 0.000 1.154 327 F HN 0.471 nan 8.300 nan 0.000 0.453 328 S N 1.755 117.632 115.700 0.295 0.000 2.568 328 S HA 0.345 4.815 4.470 0.000 0.000 0.293 328 S C 0.630 175.314 174.600 0.139 0.000 1.089 328 S CA -1.022 57.224 58.200 0.077 0.000 0.945 328 S CB 2.187 65.371 63.200 -0.028 0.000 1.077 328 S HN 0.597 nan 8.310 nan 0.000 0.485 329 K N 0.840 121.249 120.400 0.015 0.000 2.209 329 K HA -0.034 4.286 4.320 0.000 0.000 0.204 329 K C 0.891 177.535 176.600 0.073 0.000 1.048 329 K CA 1.196 57.539 56.287 0.093 0.000 0.940 329 K CB -0.093 32.408 32.500 0.002 0.000 0.729 329 K HN 0.807 nan 8.250 nan 0.000 0.451 330 T N -3.658 110.916 114.554 0.033 0.000 2.816 330 T HA 0.284 4.634 4.350 0.000 0.000 0.299 330 T C 0.343 175.052 174.700 0.015 0.000 1.230 330 T CA -1.065 61.051 62.100 0.026 0.000 1.007 330 T CB 1.958 70.829 68.868 0.005 0.000 1.289 330 T HN -0.196 nan 8.240 nan 0.000 0.508 331 K N 0.182 120.595 120.400 0.021 0.000 2.097 331 K HA -0.093 4.227 4.320 0.000 0.000 0.206 331 K C 1.855 178.441 176.600 -0.022 0.000 1.049 331 K CA 1.666 57.962 56.287 0.015 0.000 0.933 331 K CB -0.158 32.362 32.500 0.033 0.000 0.717 331 K HN 0.601 nan 8.250 nan 0.000 0.442 332 E N 1.167 121.353 120.200 -0.024 0.000 2.077 332 E HA -0.144 4.206 4.350 0.000 0.000 0.193 332 E C 1.915 178.473 176.600 -0.070 0.000 0.989 332 E CA 0.986 57.361 56.400 -0.041 0.000 0.800 332 E CB -0.220 29.462 29.700 -0.031 0.000 0.746 332 E HN 0.198 nan 8.360 nan 0.000 0.452 333 L N -0.006 121.176 121.223 -0.069 0.000 2.141 333 L HA -0.105 4.235 4.340 0.000 0.000 0.209 333 L C 2.320 179.100 176.870 -0.150 0.000 1.094 333 L CA 0.954 55.735 54.840 -0.100 0.000 0.763 333 L CB -0.437 41.570 42.059 -0.087 0.000 0.908 333 L HN 0.156 nan 8.230 nan 0.000 0.437 334 A N -0.076 122.664 122.820 -0.135 0.000 1.930 334 A HA -0.199 4.121 4.320 0.000 0.000 0.217 334 A C 2.165 179.588 177.584 -0.269 0.000 1.175 334 A CA 1.461 53.378 52.037 -0.200 0.000 0.627 334 A CB -0.331 18.603 19.000 -0.110 0.000 0.815 334 A HN 0.435 nan 8.150 nan 0.000 0.443 335 E N -0.028 120.061 120.200 -0.186 0.000 2.051 335 E HA -0.184 4.166 4.350 0.000 0.000 0.192 335 E C 2.018 178.485 176.600 -0.221 0.000 0.991 335 E CA 1.342 57.628 56.400 -0.190 0.000 0.799 335 E CB -0.175 29.460 29.700 -0.109 0.000 0.748 335 E HN 0.571 nan 8.360 nan 0.000 0.449 336 K N 0.499 120.787 120.400 -0.187 0.000 2.147 336 K HA -0.153 4.167 4.320 0.000 0.000 0.205 336 K C 2.205 178.652 176.600 -0.255 0.000 1.049 336 K CA 0.668 56.850 56.287 -0.175 0.000 0.936 336 K CB -0.139 32.283 32.500 -0.130 0.000 0.722 336 K HN 0.036 nan 8.250 nan 0.000 0.446 337 L N 1.045 122.049 121.223 -0.365 0.000 2.017 337 L HA -0.147 4.193 4.340 0.000 0.000 0.208 337 L C 2.047 178.414 176.870 -0.839 0.000 1.073 337 L CA 1.475 55.967 54.840 -0.580 0.000 0.745 337 L CB -0.429 41.219 42.059 -0.686 0.000 0.894 337 L HN -0.121 nan 8.230 nan 0.000 0.432 338 V N 0.365 119.814 119.914 -0.774 0.000 2.287 338 V HA -0.355 3.765 4.120 0.000 0.000 0.248 338 V C 2.290 178.214 176.094 -0.283 0.000 1.053 338 V CA 2.315 64.220 62.300 -0.658 0.000 1.027 338 V CB -0.915 30.471 31.823 -0.728 0.000 0.646 338 V HN 0.588 nan 8.190 nan 0.000 0.447 339 N N -0.466 118.097 118.700 -0.228 0.000 2.104 339 N HA -0.209 4.532 4.740 0.000 0.000 0.190 339 N C 1.849 177.335 175.510 -0.041 0.000 1.024 339 N CA 1.313 54.303 53.050 -0.101 0.000 0.853 339 N CB -0.126 38.306 38.487 -0.092 0.000 1.008 339 N HN 0.456 nan 8.380 nan 0.000 0.424 340 E N 0.392 120.549 120.200 -0.073 0.000 2.051 340 E HA -0.163 4.187 4.350 0.000 0.000 0.192 340 E C 1.752 178.447 176.600 0.157 0.000 0.991 340 E CA 0.858 57.267 56.400 0.015 0.000 0.799 340 E CB -0.284 29.409 29.700 -0.012 0.000 0.748 340 E HN 0.482 nan 8.360 nan 0.000 0.449 341 W N 1.769 123.044 121.300 -0.042 0.000 2.317 341 W HA -0.157 4.504 4.660 0.000 0.000 0.318 341 W C 2.189 178.704 176.519 -0.007 0.000 1.227 341 W CA 1.018 58.347 57.345 -0.027 0.000 1.269 341 W CB -1.126 28.316 29.460 -0.031 0.000 1.155 341 W HN 0.251 nan 8.180 nan 0.000 0.484 342 E N 0.018 120.366 120.200 0.246 0.000 2.085 342 E HA -0.230 4.120 4.350 0.000 0.000 0.194 342 E C 1.966 178.629 176.600 0.104 0.000 0.994 342 E CA 1.663 58.155 56.400 0.155 0.000 0.801 342 E CB -0.387 29.383 29.700 0.117 0.000 0.743 342 E HN 0.307 nan 8.360 nan 0.000 0.453 343 K N 0.487 120.939 120.400 0.087 0.000 2.147 343 K HA -0.110 4.210 4.320 0.000 0.000 0.205 343 K C 2.077 178.710 176.600 0.056 0.000 1.049 343 K CA 0.895 57.217 56.287 0.059 0.000 0.936 343 K CB -0.070 32.457 32.500 0.045 0.000 0.722 343 K HN 0.134 nan 8.250 nan 0.000 0.446 344 L N -0.772 120.495 121.223 0.074 0.000 2.395 344 L HA 0.015 4.355 4.340 0.000 0.000 0.218 344 L C 1.268 178.153 176.870 0.024 0.000 1.130 344 L CA 0.741 55.609 54.840 0.048 0.000 0.826 344 L CB 0.009 42.102 42.059 0.057 0.000 0.941 344 L HN 0.507 nan 8.230 nan 0.000 0.451 345 G N 0.132 108.956 108.800 0.041 0.000 2.159 345 G HA2 -0.189 3.771 3.960 0.000 0.000 0.170 345 G HA3 -0.189 3.771 3.960 0.000 0.000 0.170 345 G C 0.093 175.002 174.900 0.014 0.000 1.007 345 G CA -0.590 44.525 45.100 0.024 0.000 0.672 345 G HN 0.173 nan 8.290 nan 0.000 0.507 346 I N 1.082 121.668 120.570 0.026 0.000 2.396 346 I HA 0.322 4.492 4.170 0.000 0.000 0.292 346 I C 0.685 176.876 176.117 0.124 0.000 0.999 346 I CA -0.563 60.733 61.300 -0.007 0.000 1.310 346 I CB 1.525 39.434 38.000 -0.153 0.000 1.404 346 I HN 0.033 nan 8.210 nan 0.000 0.496 347 K N 5.934 126.435 120.400 0.169 0.000 2.267 347 K HA 0.157 4.477 4.320 0.000 0.000 0.282 347 K C -0.308 176.442 176.600 0.251 0.000 1.078 347 K CA -0.558 55.876 56.287 0.245 0.000 0.903 347 K CB 0.390 33.101 32.500 0.353 0.000 1.111 347 K HN 0.498 nan 8.250 nan 0.000 0.475 348 H N 4.417 123.588 119.070 0.167 0.000 2.764 348 H HA 0.142 4.698 4.556 0.000 0.000 0.341 348 H C -0.975 174.387 175.328 0.058 0.000 1.072 348 H CA 0.209 56.359 56.048 0.170 0.000 1.444 348 H CB 0.428 30.289 29.762 0.164 0.000 1.458 348 H HN 0.492 nan 8.280 nan 0.000 0.572 349 L N 8.195 129.155 121.223 -0.439 0.000 2.366 349 L HA 0.318 4.658 4.340 0.000 0.000 0.266 349 L C -2.245 174.256 176.870 -0.615 0.000 1.010 349 L CA -2.159 52.392 54.840 -0.483 0.000 0.879 349 L CB 1.509 43.341 42.059 -0.379 0.000 1.228 349 L HN 0.607 nan 8.230 nan 0.000 0.439 350 P HA -0.135 nan 4.420 nan 0.000 0.257 350 P C -0.828 176.315 177.300 -0.261 0.000 1.162 350 P CA 0.596 63.443 63.100 -0.422 0.000 0.762 350 P CB 0.091 31.640 31.700 -0.250 0.000 0.753 351 F N 4.869 124.632 119.950 -0.313 0.000 2.458 351 F HA 0.562 5.089 4.527 0.000 0.000 0.330 351 F C -0.089 175.516 175.800 -0.326 0.000 1.082 351 F CA -0.176 57.705 58.000 -0.198 0.000 0.995 351 F CB 1.140 40.180 39.000 0.066 0.000 1.170 351 F HN 0.328 nan 8.300 nan 0.000 0.478 352 H N 1.904 120.327 119.070 -1.078 0.000 3.029 352 H HA 0.193 4.749 4.556 0.000 0.000 0.358 352 H C -0.751 173.774 175.328 -1.338 0.000 1.129 352 H CA -0.988 54.538 56.048 -0.870 0.000 1.230 352 H CB 1.605 31.185 29.762 -0.303 0.000 1.827 352 H HN 0.531 nan 8.280 nan 0.000 0.530 353 T N 1.803 115.951 114.554 -0.676 0.000 2.934 353 T HA 0.228 4.578 4.350 0.000 0.000 0.306 353 T C 1.093 175.690 174.700 -0.171 0.000 1.042 353 T CA 0.442 62.386 62.100 -0.259 0.000 1.145 353 T CB 0.364 69.371 68.868 0.233 0.000 0.982 353 T HN 0.657 nan 8.240 nan 0.000 0.544 354 G N 2.744 111.445 108.800 -0.165 0.000 2.448 354 G HA2 0.571 4.531 3.960 0.000 0.000 0.285 354 G HA3 0.571 4.531 3.960 0.000 0.000 0.285 354 G C -0.472 174.451 174.900 0.039 0.000 1.176 354 G CA -0.750 44.284 45.100 -0.109 0.000 0.852 354 G HN 0.499 nan 8.290 nan 0.000 0.530 355 R N 0.967 121.584 120.500 0.195 0.000 2.574 355 R HA 0.298 4.638 4.340 0.000 0.000 0.288 355 R C -0.862 175.552 176.300 0.189 0.000 1.004 355 R CA -0.824 55.367 56.100 0.152 0.000 0.895 355 R CB 1.836 32.198 30.300 0.104 0.000 1.191 355 R HN 0.351 nan 8.270 nan 0.000 0.444 356 V N 3.604 123.580 119.914 0.103 0.000 2.599 356 V HA 0.009 4.129 4.120 0.000 0.000 0.300 356 V C 0.318 176.415 176.094 0.006 0.000 1.034 356 V CA 0.418 62.757 62.300 0.065 0.000 1.115 356 V CB 0.553 32.384 31.823 0.013 0.000 0.934 356 V HN 0.575 nan 8.190 nan 0.000 0.485 357 Q N 5.188 124.965 119.800 -0.038 0.000 2.290 357 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 357 Q C -1.188 174.769 176.000 -0.071 0.000 1.016 357 Q CA -0.307 55.449 55.803 -0.079 0.000 0.754 357 Q CB 2.507 31.152 28.738 -0.155 0.000 1.247 357 Q HN 0.646 nan 8.270 nan 0.000 0.451 358 I N 2.624 123.161 120.570 -0.055 0.000 2.382 358 I HA 0.417 4.587 4.170 0.000 0.000 0.286 358 I C -0.328 175.760 176.117 -0.048 0.000 1.002 358 I CA -0.567 60.705 61.300 -0.047 0.000 1.135 358 I CB 1.738 39.716 38.000 -0.038 0.000 1.288 358 I HN 0.563 nan 8.210 nan 0.000 0.448 359 T N 1.005 115.529 114.554 -0.050 0.000 2.893 359 T HA 0.435 4.785 4.350 0.000 0.000 0.293 359 T C -0.214 174.460 174.700 -0.043 0.000 1.027 359 T CA -0.830 61.241 62.100 -0.047 0.000 0.988 359 T CB 2.146 70.982 68.868 -0.054 0.000 1.043 359 T HN 0.525 nan 8.240 nan 0.000 0.461 360 E N 1.539 121.715 120.200 -0.040 0.000 2.723 360 E HA 0.292 4.643 4.350 0.000 0.000 0.219 360 E C 0.767 177.345 176.600 -0.037 0.000 1.060 360 E CA -0.641 55.736 56.400 -0.039 0.000 1.291 360 E CB 0.513 30.189 29.700 -0.040 0.000 1.265 360 E HN 0.830 nan 8.360 nan 0.000 0.438 361 G N 0.000 108.778 108.800 -0.037 0.000 5.446 361 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 361 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 361 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925