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 3ivk_1_L DATA FIRST_RESID 1 DATA SEQUENCE SDIQMTQSPS SLSASVGDRV TITcRASQSV SSAVAWYQQK PGKAPKLLIY DATA SEQUENCE SASSLYSGVP SRFSGSRSGT DFTLTISSLQ PEDFATYYcQ QSYSFPSTFG DATA SEQUENCE QGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 D N 2.427 122.844 120.400 0.029 0.000 2.225 2 D HA 0.431 5.070 4.640 -0.001 0.000 0.248 2 D C -0.088 176.226 176.300 0.022 0.000 1.096 2 D CA -0.144 53.873 54.000 0.028 0.000 0.863 2 D CB 0.655 41.472 40.800 0.028 0.000 1.156 2 D HN 0.472 nan 8.370 nan 0.000 0.450 3 I N 2.324 122.905 120.570 0.019 0.000 2.775 3 I HA -0.117 4.053 4.170 -0.001 0.000 0.290 3 I C 0.712 176.828 176.117 -0.003 0.000 1.203 3 I CA 0.255 61.560 61.300 0.008 0.000 1.433 3 I CB 0.296 38.297 38.000 0.002 0.000 1.354 3 I HN 0.054 nan 8.210 nan 0.000 0.579 4 Q N 6.523 126.324 119.800 0.002 0.000 2.266 4 Q HA 0.549 4.888 4.340 -0.001 0.000 0.261 4 Q C -0.788 175.211 176.000 -0.002 0.000 0.985 4 Q CA -0.746 55.061 55.803 0.006 0.000 0.873 4 Q CB 2.547 31.297 28.738 0.021 0.000 1.306 4 Q HN 0.439 nan 8.270 nan 0.000 0.447 5 M N 1.971 121.571 119.600 0.000 0.000 2.046 5 M HA 0.284 4.763 4.480 -0.001 0.000 0.309 5 M C -0.737 175.586 176.300 0.039 0.000 0.935 5 M CA -0.395 54.903 55.300 -0.004 0.000 0.915 5 M CB 1.100 33.666 32.600 -0.057 0.000 1.474 5 M HN 0.308 nan 8.290 nan 0.000 0.415 6 T N 2.956 117.544 114.554 0.057 0.000 2.910 6 T HA 0.324 4.673 4.350 -0.001 0.000 0.323 6 T C 0.223 174.982 174.700 0.098 0.000 1.091 6 T CA -0.281 61.863 62.100 0.073 0.000 0.960 6 T CB 0.748 69.655 68.868 0.065 0.000 1.024 6 T HN 0.521 nan 8.240 nan 0.000 0.509 7 Q N 2.407 122.273 119.800 0.111 0.000 2.260 7 Q HA 0.565 4.905 4.340 -0.001 0.000 0.242 7 Q C -0.438 175.641 176.000 0.132 0.000 0.932 7 Q CA -0.418 55.477 55.803 0.153 0.000 0.891 7 Q CB 0.717 29.557 28.738 0.171 0.000 1.222 7 Q HN 0.815 nan 8.270 nan 0.000 0.453 8 S N 2.079 117.866 115.700 0.144 0.000 2.565 8 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 8 S C -2.917 171.738 174.600 0.093 0.000 1.144 8 S CA -1.235 57.026 58.200 0.102 0.000 0.849 8 S CB 1.640 64.888 63.200 0.080 0.000 1.103 8 S HN 0.507 nan 8.310 nan 0.000 0.455 9 P HA 0.316 nan 4.420 nan 0.000 0.277 9 P C 1.070 178.409 177.300 0.065 0.000 1.271 9 P CA -0.391 62.745 63.100 0.059 0.000 0.795 9 P CB 0.807 32.534 31.700 0.046 0.000 1.101 10 S N -0.337 115.396 115.700 0.054 0.000 2.355 10 S HA -0.038 4.431 4.470 -0.001 0.000 0.222 10 S C 1.089 175.718 174.600 0.048 0.000 1.031 10 S CA 1.116 59.345 58.200 0.049 0.000 0.993 10 S CB -0.990 62.234 63.200 0.041 0.000 0.859 10 S HN 0.750 nan 8.310 nan 0.000 0.453 11 S N 0.502 116.230 115.700 0.047 0.000 2.677 11 S HA 0.808 5.277 4.470 -0.001 0.000 0.304 11 S C -1.138 173.502 174.600 0.067 0.000 1.108 11 S CA -0.756 57.480 58.200 0.059 0.000 0.944 11 S CB 1.743 64.968 63.200 0.042 0.000 1.127 11 S HN 1.087 nan 8.310 nan 0.000 0.511 12 L N 0.688 121.967 121.223 0.093 0.000 2.787 12 L HA 0.614 4.954 4.340 -0.001 0.000 0.260 12 L C -1.330 175.627 176.870 0.145 0.000 0.921 12 L CA -0.057 54.840 54.840 0.095 0.000 0.984 12 L CB 1.594 43.693 42.059 0.068 0.000 1.519 12 L HN 0.998 nan 8.230 nan 0.000 0.452 13 S N 3.193 118.987 115.700 0.156 0.000 2.472 13 S HA 1.056 5.525 4.470 -0.001 0.000 0.303 13 S C -0.270 174.445 174.600 0.192 0.000 1.099 13 S CA -0.049 58.285 58.200 0.224 0.000 1.077 13 S CB 1.817 65.187 63.200 0.283 0.000 1.031 13 S HN 1.488 nan 8.310 nan 0.000 0.487 14 A N 1.871 124.841 122.820 0.249 0.000 2.593 14 A HA 0.893 5.212 4.320 -0.001 0.000 0.290 14 A C -0.500 177.240 177.584 0.261 0.000 1.126 14 A CA -0.884 51.260 52.037 0.179 0.000 0.695 14 A CB 1.285 20.332 19.000 0.077 0.000 1.290 14 A HN 0.793 nan 8.150 nan 0.000 0.414 15 S N -0.631 115.165 115.700 0.160 0.000 2.664 15 S HA 0.590 5.059 4.470 -0.001 0.000 0.304 15 S C -0.059 174.623 174.600 0.136 0.000 1.099 15 S CA -0.635 57.671 58.200 0.177 0.000 1.003 15 S CB 1.581 64.830 63.200 0.083 0.000 1.092 15 S HN 0.795 nan 8.310 nan 0.000 0.525 16 V N 2.054 122.068 119.914 0.165 0.000 2.720 16 V HA 0.331 4.450 4.120 -0.001 0.000 0.307 16 V C 1.561 177.660 176.094 0.009 0.000 1.071 16 V CA 1.870 64.214 62.300 0.072 0.000 1.199 16 V CB -0.123 31.756 31.823 0.094 0.000 0.900 16 V HN 1.318 nan 8.190 nan 0.000 0.494 17 G N 3.816 112.592 108.800 -0.039 0.000 2.358 17 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.224 17 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.224 17 G C 0.035 174.896 174.900 -0.065 0.000 1.073 17 G CA 0.071 45.142 45.100 -0.048 0.000 0.635 17 G HN 0.694 nan 8.290 nan 0.000 0.509 18 D N 0.995 121.361 120.400 -0.056 0.000 2.548 18 D HA 0.302 4.941 4.640 -0.001 0.000 0.231 18 D C 1.019 177.254 176.300 -0.107 0.000 1.142 18 D CA 0.354 54.315 54.000 -0.064 0.000 0.866 18 D CB 0.401 41.175 40.800 -0.042 0.000 1.190 18 D HN 0.633 nan 8.370 nan 0.000 0.469 19 R N 1.923 122.363 120.500 -0.100 0.000 2.196 19 R HA 0.362 4.701 4.340 -0.001 0.000 0.340 19 R C -1.290 174.930 176.300 -0.133 0.000 1.043 19 R CA -0.536 55.487 56.100 -0.128 0.000 0.883 19 R CB 0.345 30.582 30.300 -0.106 0.000 1.078 19 R HN 0.135 nan 8.270 nan 0.000 0.462 20 V N 3.826 123.631 119.914 -0.182 0.000 2.532 20 V HA 0.402 4.521 4.120 -0.001 0.000 0.295 20 V C -0.067 175.906 176.094 -0.202 0.000 1.041 20 V CA -0.436 61.757 62.300 -0.180 0.000 0.926 20 V CB 2.089 33.779 31.823 -0.222 0.000 0.992 20 V HN 0.838 nan 8.190 nan 0.000 0.457 21 T N 5.476 119.932 114.554 -0.162 0.000 2.879 21 T HA 0.636 4.985 4.350 -0.001 0.000 0.290 21 T C -0.635 173.978 174.700 -0.145 0.000 0.993 21 T CA -0.162 61.839 62.100 -0.165 0.000 0.975 21 T CB 0.917 69.719 68.868 -0.109 0.000 0.981 21 T HN 0.379 nan 8.240 nan 0.000 0.439 22 I N 2.734 123.180 120.570 -0.206 0.000 2.474 22 I HA 0.478 4.648 4.170 -0.001 0.000 0.294 22 I C 0.093 176.207 176.117 -0.005 0.000 1.005 22 I CA -0.725 60.506 61.300 -0.114 0.000 1.113 22 I CB 2.238 40.134 38.000 -0.173 0.000 1.289 22 I HN 0.491 nan 8.210 nan 0.000 0.436 23 T N 3.806 118.452 114.554 0.152 0.000 2.912 23 T HA 0.442 4.791 4.350 -0.001 0.000 0.288 23 T C -1.116 173.792 174.700 0.347 0.000 1.030 23 T CA -0.531 61.710 62.100 0.234 0.000 1.020 23 T CB 1.922 70.868 68.868 0.129 0.000 1.056 23 T HN 0.654 nan 8.240 nan 0.000 0.480 24 c N 3.210 122.037 118.600 0.379 0.000 2.607 24 c HA 0.559 5.129 4.570 -0.001 0.000 0.350 24 c C -0.991 173.253 174.090 0.257 0.000 1.101 24 c CA -0.745 55.755 56.329 0.284 0.000 1.282 24 c CB 0.124 42.754 42.510 0.200 0.000 1.825 24 c HN 0.945 nan 8.230 nan 0.000 0.460 25 R N 4.357 124.959 120.500 0.169 0.000 2.295 25 R HA 0.666 5.006 4.340 -0.001 0.000 0.324 25 R C -0.056 176.316 176.300 0.120 0.000 0.968 25 R CA -0.249 55.939 56.100 0.147 0.000 0.837 25 R CB 1.559 31.913 30.300 0.089 0.000 1.133 25 R HN 0.801 nan 8.270 nan 0.000 0.450 26 A N 1.649 124.561 122.820 0.154 0.000 2.363 26 A HA 0.145 4.464 4.320 -0.001 0.000 0.270 26 A C 1.211 178.825 177.584 0.051 0.000 1.121 26 A CA -0.470 51.618 52.037 0.085 0.000 0.800 26 A CB 0.599 19.664 19.000 0.108 0.000 1.052 26 A HN 0.890 nan 8.150 nan 0.000 0.493 27 S N 0.965 116.681 115.700 0.027 0.000 2.603 27 S HA 0.114 4.583 4.470 -0.001 0.000 0.229 27 S C 0.420 175.028 174.600 0.014 0.000 0.972 27 S CA 0.786 58.999 58.200 0.022 0.000 0.935 27 S CB -0.684 62.528 63.200 0.019 0.000 0.769 27 S HN 1.101 nan 8.310 nan 0.000 0.536 28 Q N -0.987 118.817 119.800 0.007 0.000 2.791 28 Q HA 0.402 4.741 4.340 -0.001 0.000 0.280 28 Q C -0.896 175.077 176.000 -0.045 0.000 0.928 28 Q CA -0.735 55.063 55.803 -0.009 0.000 0.819 28 Q CB 0.288 29.026 28.738 -0.000 0.000 1.552 28 Q HN 0.002 nan 8.270 nan 0.000 0.410 29 S N -0.057 115.599 115.700 -0.074 0.000 2.599 29 S HA 0.068 4.537 4.470 -0.001 0.000 0.303 29 S C 0.181 174.561 174.600 -0.367 0.000 1.267 29 S CA 0.530 58.638 58.200 -0.154 0.000 1.055 29 S CB 0.254 63.361 63.200 -0.156 0.000 0.790 29 S HN 0.520 nan 8.310 nan 0.000 0.500 30 V N 4.477 124.158 119.914 -0.389 0.000 3.276 30 V HA 0.187 4.306 4.120 -0.001 0.000 0.319 30 V C 0.935 176.677 176.094 -0.586 0.000 1.476 30 V CA 0.569 62.484 62.300 -0.641 0.000 1.097 30 V CB -0.775 30.890 31.823 -0.264 0.000 0.988 30 V HN 1.156 nan 8.190 nan 0.000 0.473 31 S N 1.448 116.893 115.700 -0.425 0.000 4.137 31 S HA -0.364 4.105 4.470 -0.001 0.000 0.550 31 S C 1.303 175.956 174.600 0.087 0.000 1.887 31 S CA 2.254 60.388 58.200 -0.111 0.000 4.230 31 S CB -1.235 61.957 63.200 -0.013 0.000 0.378 31 S HN 0.579 nan 8.310 nan 0.000 0.490 32 S N 0.802 116.561 115.700 0.098 0.000 2.819 32 S HA 0.585 5.055 4.470 -0.001 0.000 0.249 32 S C 0.167 174.781 174.600 0.022 0.000 1.030 32 S CA 0.401 58.687 58.200 0.143 0.000 1.052 32 S CB 0.938 64.220 63.200 0.136 0.000 1.017 32 S HN 1.094 nan 8.310 nan 0.000 0.576 33 A N 2.046 124.861 122.820 -0.008 0.000 3.046 33 A HA 0.473 4.793 4.320 -0.001 0.000 0.259 33 A C 0.053 177.514 177.584 -0.205 0.000 1.843 33 A CA 0.102 52.114 52.037 -0.042 0.000 1.451 33 A CB -0.696 18.332 19.000 0.047 0.000 1.025 33 A HN 0.223 nan 8.150 nan 0.000 0.625 34 V N 0.224 119.972 119.914 -0.276 0.000 2.656 34 V HA 0.779 4.899 4.120 -0.001 0.000 0.307 34 V C 0.298 176.222 176.094 -0.284 0.000 1.051 34 V CA -0.257 61.774 62.300 -0.449 0.000 0.893 34 V CB 1.572 32.866 31.823 -0.882 0.000 0.999 34 V HN 0.766 nan 8.190 nan 0.000 0.426 35 A N 3.201 125.822 122.820 -0.332 0.000 2.423 35 A HA 0.937 5.256 4.320 -0.001 0.000 0.304 35 A C -1.884 175.445 177.584 -0.426 0.000 1.104 35 A CA -0.604 51.267 52.037 -0.277 0.000 0.757 35 A CB 1.350 20.199 19.000 -0.251 0.000 1.313 35 A HN 0.794 nan 8.150 nan 0.000 0.423 36 W N -0.356 120.759 121.300 -0.309 0.000 2.736 36 W HA 0.688 5.348 4.660 -0.001 0.000 0.335 36 W C -1.264 175.036 176.519 -0.366 0.000 1.059 36 W CA 0.075 57.338 57.345 -0.136 0.000 1.226 36 W CB 1.721 31.192 29.460 0.017 0.000 1.416 36 W HN 0.614 nan 8.180 nan 0.000 0.505 37 Y N 0.885 121.479 120.300 0.491 0.000 2.512 37 Y HA 0.345 4.894 4.550 -0.001 0.000 0.348 37 Y C -0.116 175.969 175.900 0.308 0.000 0.990 37 Y CA -1.373 56.923 58.100 0.327 0.000 1.033 37 Y CB 2.125 40.742 38.460 0.262 0.000 1.259 37 Y HN 0.278 nan 8.280 nan 0.000 0.461 38 Q N 2.610 122.556 119.800 0.245 0.000 2.245 38 Q HA 0.443 4.782 4.340 -0.001 0.000 0.256 38 Q C -1.444 174.549 176.000 -0.011 0.000 0.942 38 Q CA -0.720 55.014 55.803 -0.114 0.000 0.896 38 Q CB 1.922 30.557 28.738 -0.173 0.000 1.272 38 Q HN 0.812 nan 8.270 nan 0.000 0.442 39 Q N 2.669 122.427 119.800 -0.071 0.000 2.359 39 Q HA 0.431 4.770 4.340 -0.001 0.000 0.274 39 Q C -1.707 174.288 176.000 -0.008 0.000 1.074 39 Q CA -0.652 55.166 55.803 0.025 0.000 0.810 39 Q CB 1.961 30.786 28.738 0.145 0.000 1.342 39 Q HN 0.543 nan 8.270 nan 0.000 0.427 40 K N 3.019 123.426 120.400 0.011 0.000 2.316 40 K HA 0.484 4.804 4.320 -0.001 0.000 0.251 40 K C -2.638 173.981 176.600 0.031 0.000 0.934 40 K CA -2.097 54.205 56.287 0.024 0.000 0.802 40 K CB 1.746 34.264 32.500 0.029 0.000 1.171 40 K HN 0.412 nan 8.250 nan 0.000 0.426 41 P HA -0.153 nan 4.420 nan 0.000 0.257 41 P C 0.339 177.652 177.300 0.022 0.000 1.144 41 P CA 1.286 64.407 63.100 0.035 0.000 0.761 41 P CB -0.000 31.723 31.700 0.039 0.000 0.734 42 G N 2.195 111.003 108.800 0.013 0.000 2.338 42 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.296 42 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.296 42 G C -0.197 174.702 174.900 -0.002 0.000 1.040 42 G CA 0.085 45.186 45.100 0.002 0.000 1.004 42 G HN 0.591 nan 8.290 nan 0.000 0.509 43 K N -0.901 119.496 120.400 -0.005 0.000 2.546 43 K HA 0.672 4.992 4.320 -0.001 0.000 0.264 43 K C 0.311 176.899 176.600 -0.019 0.000 0.937 43 K CA -0.474 55.809 56.287 -0.007 0.000 0.833 43 K CB 1.927 34.431 32.500 0.007 0.000 1.378 43 K HN 0.761 nan 8.250 nan 0.000 0.432 44 A N 2.804 125.610 122.820 -0.023 0.000 2.531 44 A HA 0.235 4.554 4.320 -0.001 0.000 0.236 44 A C -2.227 175.341 177.584 -0.026 0.000 1.062 44 A CA -0.439 51.575 52.037 -0.039 0.000 0.760 44 A CB -0.702 18.282 19.000 -0.027 0.000 0.995 44 A HN 0.299 nan 8.150 nan 0.000 0.501 45 P HA 0.305 nan 4.420 nan 0.000 0.272 45 P C -0.646 176.699 177.300 0.075 0.000 1.230 45 P CA -0.030 63.063 63.100 -0.011 0.000 0.788 45 P CB 0.491 32.103 31.700 -0.147 0.000 0.949 46 K N 1.059 121.558 120.400 0.164 0.000 2.397 46 K HA 0.414 4.733 4.320 -0.001 0.000 0.253 46 K C -0.905 175.847 176.600 0.254 0.000 0.932 46 K CA -1.069 55.326 56.287 0.179 0.000 0.795 46 K CB 1.589 34.149 32.500 0.101 0.000 1.159 46 K HN 0.254 nan 8.250 nan 0.000 0.424 47 L N 4.326 125.659 121.223 0.184 0.000 2.410 47 L HA 0.116 4.455 4.340 -0.001 0.000 0.273 47 L C 0.015 176.893 176.870 0.013 0.000 1.152 47 L CA 0.698 55.499 54.840 -0.065 0.000 0.855 47 L CB 0.211 42.063 42.059 -0.345 0.000 1.129 47 L HN 0.765 nan 8.230 nan 0.000 0.463 48 L N 4.928 126.124 121.223 -0.045 0.000 2.519 48 L HA 0.334 4.674 4.340 -0.001 0.000 0.194 48 L C -0.108 176.828 176.870 0.110 0.000 1.072 48 L CA -0.096 54.751 54.840 0.011 0.000 0.845 48 L CB 0.122 42.133 42.059 -0.080 0.000 1.138 48 L HN 0.408 nan 8.230 nan 0.000 0.487 49 I N -0.194 120.435 120.570 0.098 0.000 2.608 49 I HA 0.328 4.498 4.170 -0.001 0.000 0.295 49 I C -1.076 175.104 176.117 0.105 0.000 1.049 49 I CA -0.689 60.685 61.300 0.123 0.000 1.063 49 I CB 1.748 39.881 38.000 0.222 0.000 1.248 49 I HN 0.046 nan 8.210 nan 0.000 0.424 50 Y N 0.986 121.311 120.300 0.041 0.000 2.581 50 Y HA 0.584 5.134 4.550 -0.001 0.000 0.345 50 Y C 0.584 176.502 175.900 0.030 0.000 1.036 50 Y CA -1.374 56.718 58.100 -0.013 0.000 1.042 50 Y CB 1.557 39.999 38.460 -0.031 0.000 1.289 50 Y HN 0.572 nan 8.280 nan 0.000 0.471 51 S N 0.792 116.581 115.700 0.149 0.000 3.587 51 S HA -0.109 4.360 4.470 -0.001 0.000 0.337 51 S C 0.919 175.534 174.600 0.026 0.000 1.119 51 S CA 1.657 59.908 58.200 0.086 0.000 0.976 51 S CB -1.785 61.497 63.200 0.136 0.000 0.922 51 S HN 2.272 nan 8.310 nan 0.000 0.503 52 A N -1.341 121.502 122.820 0.038 0.000 2.666 52 A HA -0.276 4.043 4.320 -0.001 0.000 0.229 52 A C 1.548 179.235 177.584 0.173 0.000 0.648 52 A CA 1.997 54.132 52.037 0.164 0.000 1.273 52 A CB -2.141 17.020 19.000 0.267 0.000 1.323 52 A HN 2.076 nan 8.150 nan 0.000 0.692 53 S N -1.765 113.952 115.700 0.029 0.000 2.733 53 S HA 0.499 4.968 4.470 -0.001 0.000 0.270 53 S C 0.255 174.786 174.600 -0.115 0.000 1.062 53 S CA 1.120 59.319 58.200 -0.002 0.000 1.256 53 S CB 0.012 63.221 63.200 0.015 0.000 1.187 53 S HN 1.170 nan 8.310 nan 0.000 0.666 54 S N 2.936 118.448 115.700 -0.313 0.000 2.505 54 S HA 0.497 4.966 4.470 -0.001 0.000 0.276 54 S C -0.440 173.913 174.600 -0.411 0.000 1.274 54 S CA -0.423 57.462 58.200 -0.525 0.000 1.053 54 S CB 0.804 63.290 63.200 -1.189 0.000 0.919 54 S HN 0.531 nan 8.310 nan 0.000 0.490 55 L N 5.817 126.959 121.223 -0.134 0.000 2.361 55 L HA 0.319 4.659 4.340 -0.001 0.000 0.278 55 L C -0.479 176.511 176.870 0.200 0.000 1.113 55 L CA -0.320 54.543 54.840 0.037 0.000 0.849 55 L CB -0.312 41.777 42.059 0.051 0.000 1.155 55 L HN 0.632 nan 8.230 nan 0.000 0.452 56 Y N 4.274 124.677 120.300 0.171 0.000 2.497 56 Y HA 0.183 4.732 4.550 -0.001 0.000 0.334 56 Y C 0.852 176.839 175.900 0.145 0.000 1.199 56 Y CA 0.177 58.441 58.100 0.274 0.000 1.425 56 Y CB 0.667 39.245 38.460 0.197 0.000 1.291 56 Y HN 0.817 nan 8.280 nan 0.000 0.562 57 S N 3.740 119.139 115.700 -0.501 0.000 2.558 57 S HA 0.328 4.797 4.470 -0.001 0.000 0.291 57 S C 1.190 175.456 174.600 -0.557 0.000 1.306 57 S CA 0.996 58.919 58.200 -0.461 0.000 1.056 57 S CB -0.501 62.462 63.200 -0.396 0.000 0.836 57 S HN 1.634 nan 8.310 nan 0.000 0.504 58 G N 2.759 111.410 108.800 -0.248 0.000 2.299 58 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.237 58 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.237 58 G C 0.180 175.038 174.900 -0.069 0.000 1.027 58 G CA 0.089 45.096 45.100 -0.155 0.000 0.619 58 G HN 1.083 nan 8.290 nan 0.000 0.513 59 V N 3.345 123.223 119.914 -0.060 0.000 2.614 59 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 59 V C -1.269 174.872 176.094 0.078 0.000 1.049 59 V CA -1.003 61.305 62.300 0.012 0.000 1.038 59 V CB 1.100 32.928 31.823 0.009 0.000 0.980 59 V HN 0.214 nan 8.190 nan 0.000 0.481 60 P HA 0.030 nan 4.420 nan 0.000 0.264 60 P C 0.797 178.223 177.300 0.210 0.000 1.183 60 P CA 0.181 63.397 63.100 0.194 0.000 0.763 60 P CB 0.490 32.361 31.700 0.286 0.000 0.807 61 S N 3.611 119.375 115.700 0.107 0.000 2.507 61 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 61 S C 1.568 176.192 174.600 0.039 0.000 0.988 61 S CA 0.396 58.639 58.200 0.072 0.000 0.944 61 S CB -0.637 62.581 63.200 0.031 0.000 0.762 61 S HN 0.549 nan 8.310 nan 0.000 0.526 62 R N -0.118 120.383 120.500 0.003 0.000 2.152 62 R HA 0.064 4.404 4.340 -0.001 0.000 0.232 62 R C -0.137 176.040 176.300 -0.206 0.000 1.117 62 R CA 0.494 56.514 56.100 -0.133 0.000 0.981 62 R CB -0.717 29.449 30.300 -0.223 0.000 0.870 62 R HN 0.405 nan 8.270 nan 0.000 0.451 63 F N 2.051 121.967 119.950 -0.057 0.000 2.429 63 F HA 0.213 4.739 4.527 -0.001 0.000 0.348 63 F C 0.617 176.367 175.800 -0.083 0.000 1.109 63 F CA 0.287 58.239 58.000 -0.080 0.000 1.232 63 F CB 1.332 40.313 39.000 -0.032 0.000 1.157 63 F HN 0.164 nan 8.300 nan 0.000 0.564 64 S N 0.427 116.161 115.700 0.058 0.000 2.615 64 S HA 0.894 5.363 4.470 -0.001 0.000 0.269 64 S C -0.752 173.804 174.600 -0.073 0.000 1.161 64 S CA -0.868 57.327 58.200 -0.008 0.000 0.817 64 S CB 1.595 64.770 63.200 -0.042 0.000 1.131 64 S HN 0.950 nan 8.310 nan 0.000 0.467 65 G N 0.098 108.876 108.800 -0.037 0.000 2.667 65 G HA2 0.720 4.679 3.960 -0.001 0.000 0.298 65 G HA3 0.720 4.679 3.960 -0.001 0.000 0.298 65 G C -0.932 173.995 174.900 0.045 0.000 1.377 65 G CA -0.340 44.756 45.100 -0.007 0.000 0.964 65 G HN 1.483 nan 8.290 nan 0.000 0.493 66 S N 0.321 116.071 115.700 0.084 0.000 2.588 66 S HA 0.807 5.276 4.470 -0.001 0.000 0.275 66 S C -0.875 173.769 174.600 0.074 0.000 1.130 66 S CA -0.987 57.246 58.200 0.055 0.000 0.855 66 S CB 2.563 65.759 63.200 -0.006 0.000 1.116 66 S HN 0.873 nan 8.310 nan 0.000 0.472 67 R N 0.917 121.405 120.500 -0.020 0.000 2.451 67 R HA 0.537 4.877 4.340 -0.001 0.000 0.307 67 R C -1.475 174.679 176.300 -0.243 0.000 0.965 67 R CA -0.226 55.741 56.100 -0.223 0.000 0.865 67 R CB 1.709 31.926 30.300 -0.138 0.000 1.174 67 R HN 0.703 nan 8.270 nan 0.000 0.455 68 S N 3.215 118.728 115.700 -0.312 0.000 2.520 68 S HA 0.511 4.980 4.470 -0.001 0.000 0.324 68 S C 0.654 175.088 174.600 -0.277 0.000 1.069 68 S CA 0.646 58.713 58.200 -0.222 0.000 1.121 68 S CB 0.918 64.033 63.200 -0.143 0.000 0.971 68 S HN 1.004 nan 8.310 nan 0.000 0.463 69 G N 4.193 112.858 108.800 -0.225 0.000 2.620 69 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.315 69 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.315 69 G C 0.867 175.607 174.900 -0.266 0.000 1.179 69 G CA 1.116 46.103 45.100 -0.188 0.000 0.971 69 G HN 1.557 nan 8.290 nan 0.000 0.544 70 T N -1.544 112.886 114.554 -0.206 0.000 3.134 70 T HA 0.477 4.826 4.350 -0.001 0.000 0.260 70 T C -0.192 174.418 174.700 -0.151 0.000 1.027 70 T CA 0.843 62.877 62.100 -0.110 0.000 0.913 70 T CB 0.392 69.265 68.868 0.008 0.000 1.046 70 T HN 0.422 nan 8.240 nan 0.000 0.553 71 D N 1.293 121.460 120.400 -0.389 0.000 2.217 71 D HA 0.527 5.166 4.640 -0.001 0.000 0.243 71 D C -1.102 174.897 176.300 -0.502 0.000 1.054 71 D CA -0.422 53.435 54.000 -0.239 0.000 0.838 71 D CB 1.209 41.944 40.800 -0.108 0.000 1.162 71 D HN 0.248 nan 8.370 nan 0.000 0.472 72 F N 0.570 120.592 119.950 0.121 0.000 2.518 72 F HA 0.377 4.903 4.527 -0.001 0.000 0.323 72 F C 0.552 176.569 175.800 0.363 0.000 1.129 72 F CA -0.818 57.315 58.000 0.222 0.000 0.920 72 F CB 2.144 41.272 39.000 0.214 0.000 1.160 72 F HN 0.037 nan 8.300 nan 0.000 0.440 73 T N 1.432 116.208 114.554 0.370 0.000 2.861 73 T HA 0.713 5.063 4.350 -0.001 0.000 0.287 73 T C -1.327 173.277 174.700 -0.159 0.000 1.003 73 T CA -0.791 61.393 62.100 0.141 0.000 0.977 73 T CB 1.728 70.606 68.868 0.017 0.000 0.996 73 T HN 0.547 nan 8.240 nan 0.000 0.448 74 L N 2.569 123.387 121.223 -0.675 0.000 2.282 74 L HA 0.756 5.095 4.340 -0.001 0.000 0.288 74 L C -0.351 176.212 176.870 -0.512 0.000 1.033 74 L CA 0.233 54.531 54.840 -0.903 0.000 0.807 74 L CB 1.656 42.632 42.059 -1.805 0.000 1.209 74 L HN 0.922 nan 8.230 nan 0.000 0.423 75 T N 5.810 120.162 114.554 -0.337 0.000 2.912 75 T HA 0.637 4.987 4.350 -0.001 0.000 0.288 75 T C -0.471 174.046 174.700 -0.304 0.000 1.030 75 T CA -0.252 61.682 62.100 -0.276 0.000 1.020 75 T CB 1.280 70.032 68.868 -0.193 0.000 1.056 75 T HN 0.469 nan 8.240 nan 0.000 0.480 76 I N 2.253 122.610 120.570 -0.355 0.000 2.448 76 I HA 0.191 4.360 4.170 -0.001 0.000 0.281 76 I C 1.244 177.164 176.117 -0.329 0.000 1.027 76 I CA -0.466 60.549 61.300 -0.475 0.000 1.111 76 I CB 1.787 39.415 38.000 -0.620 0.000 1.236 76 I HN 0.631 nan 8.210 nan 0.000 0.452 77 S N 2.815 118.355 115.700 -0.267 0.000 2.378 77 S HA -0.203 4.266 4.470 -0.001 0.000 0.229 77 S C 0.980 175.474 174.600 -0.177 0.000 1.052 77 S CA 1.607 59.698 58.200 -0.182 0.000 1.084 77 S CB -0.101 63.013 63.200 -0.144 0.000 0.950 77 S HN 0.666 nan 8.310 nan 0.000 0.440 78 S N 0.462 116.038 115.700 -0.207 0.000 2.620 78 S HA 0.442 4.912 4.470 -0.001 0.000 0.244 78 S C -0.800 173.676 174.600 -0.207 0.000 1.192 78 S CA -0.739 57.361 58.200 -0.168 0.000 1.148 78 S CB 0.343 63.472 63.200 -0.119 0.000 1.106 78 S HN 0.262 nan 8.310 nan 0.000 0.474 79 L N 4.667 125.756 121.223 -0.224 0.000 2.525 79 L HA 0.295 4.634 4.340 -0.001 0.000 0.278 79 L C 0.053 176.798 176.870 -0.207 0.000 1.218 79 L CA 1.321 55.992 54.840 -0.282 0.000 0.878 79 L CB 0.432 42.301 42.059 -0.318 0.000 1.127 79 L HN 0.608 nan 8.230 nan 0.000 0.492 80 Q N 5.697 125.374 119.800 -0.204 0.000 2.351 80 Q HA 0.389 4.728 4.340 -0.001 0.000 0.273 80 Q C -1.838 174.136 176.000 -0.044 0.000 1.077 80 Q CA -1.969 53.785 55.803 -0.082 0.000 0.843 80 Q CB 1.190 29.907 28.738 -0.035 0.000 1.367 80 Q HN 0.353 nan 8.270 nan 0.000 0.449 81 P HA -0.190 nan 4.420 nan 0.000 0.217 81 P C 0.172 177.624 177.300 0.254 0.000 1.148 81 P CA 1.494 64.749 63.100 0.259 0.000 0.828 81 P CB 0.423 32.230 31.700 0.178 0.000 0.783 82 E N -1.033 119.257 120.200 0.150 0.000 2.418 82 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 82 E C 1.217 177.921 176.600 0.175 0.000 1.026 82 E CA 0.727 57.222 56.400 0.158 0.000 0.862 82 E CB -0.772 29.008 29.700 0.133 0.000 0.799 82 E HN 0.346 nan 8.360 nan 0.000 0.518 83 D N 0.005 120.467 120.400 0.103 0.000 2.305 83 D HA -0.029 4.610 4.640 -0.001 0.000 0.206 83 D C -0.191 176.183 176.300 0.123 0.000 0.974 83 D CA 0.198 54.280 54.000 0.136 0.000 0.871 83 D CB -0.068 40.715 40.800 -0.027 0.000 0.947 83 D HN 0.150 nan 8.370 nan 0.000 0.516 84 F N 1.450 121.507 119.950 0.178 0.000 2.571 84 F HA 0.293 4.819 4.527 -0.001 0.000 0.390 84 F C 1.061 176.944 175.800 0.138 0.000 1.043 84 F CA 0.015 58.110 58.000 0.159 0.000 1.164 84 F CB 0.098 39.158 39.000 0.099 0.000 1.049 84 F HN -0.106 nan 8.300 nan 0.000 0.552 85 A N 1.922 124.919 122.820 0.296 0.000 2.375 85 A HA 0.685 5.005 4.320 -0.001 0.000 0.299 85 A C -0.875 176.734 177.584 0.042 0.000 1.044 85 A CA -0.944 51.146 52.037 0.089 0.000 0.585 85 A CB 0.428 19.376 19.000 -0.087 0.000 1.438 85 A HN 0.373 nan 8.150 nan 0.000 0.574 86 T N 0.335 114.809 114.554 -0.133 0.000 2.888 86 T HA 0.715 5.065 4.350 -0.001 0.000 0.284 86 T C -1.430 173.051 174.700 -0.365 0.000 1.017 86 T CA 0.087 62.115 62.100 -0.119 0.000 1.022 86 T CB 0.778 69.588 68.868 -0.096 0.000 1.013 86 T HN 0.421 nan 8.240 nan 0.000 0.465 87 Y N 0.362 120.599 120.300 -0.104 0.000 2.499 87 Y HA 0.597 5.146 4.550 -0.001 0.000 0.347 87 Y C -0.926 174.946 175.900 -0.046 0.000 0.987 87 Y CA -1.194 56.954 58.100 0.081 0.000 1.044 87 Y CB 1.620 40.201 38.460 0.202 0.000 1.245 87 Y HN 0.589 nan 8.280 nan 0.000 0.461 88 Y N 1.023 121.653 120.300 0.550 0.000 2.406 88 Y HA 0.507 5.057 4.550 -0.001 0.000 0.340 88 Y C -0.081 176.008 175.900 0.315 0.000 0.975 88 Y CA -1.452 56.901 58.100 0.422 0.000 1.056 88 Y CB 1.346 40.001 38.460 0.326 0.000 1.210 88 Y HN 0.768 nan 8.280 nan 0.000 0.448 89 c N 1.705 120.262 118.600 -0.072 0.000 2.534 89 c HA 0.719 5.288 4.570 -0.001 0.000 0.385 89 c C -0.276 173.665 174.090 -0.248 0.000 1.264 89 c CA -0.560 55.270 56.329 -0.831 0.000 2.342 89 c CB 0.891 42.610 42.510 -1.318 0.000 2.564 89 c HN 0.909 nan 8.230 nan 0.000 0.603 90 Q N 1.435 121.004 119.800 -0.386 0.000 2.315 90 Q HA 0.480 4.819 4.340 -0.001 0.000 0.273 90 Q C -1.456 174.271 176.000 -0.456 0.000 1.053 90 Q CA -0.150 55.382 55.803 -0.451 0.000 0.817 90 Q CB 2.126 30.535 28.738 -0.549 0.000 1.326 90 Q HN 0.947 nan 8.270 nan 0.000 0.423 91 Q N 0.810 120.348 119.800 -0.437 0.000 2.282 91 Q HA 0.578 4.917 4.340 -0.001 0.000 0.260 91 Q C -1.121 174.688 176.000 -0.318 0.000 0.964 91 Q CA -0.351 55.239 55.803 -0.355 0.000 0.880 91 Q CB 2.112 30.677 28.738 -0.289 0.000 1.286 91 Q HN 0.389 nan 8.270 nan 0.000 0.445 92 S N 2.256 117.802 115.700 -0.257 0.000 2.835 92 S HA 0.130 4.599 4.470 -0.001 0.000 0.248 92 S C -0.763 173.694 174.600 -0.239 0.000 1.070 92 S CA -0.424 57.599 58.200 -0.294 0.000 1.090 92 S CB -0.260 62.797 63.200 -0.239 0.000 0.978 92 S HN 0.710 nan 8.310 nan 0.000 0.510 93 Y N 1.889 122.014 120.300 -0.291 0.000 2.397 93 Y HA 0.411 4.960 4.550 -0.001 0.000 0.292 93 Y C 0.803 176.564 175.900 -0.233 0.000 1.115 93 Y CA 0.692 58.665 58.100 -0.213 0.000 1.208 93 Y CB 0.352 38.723 38.460 -0.148 0.000 1.046 93 Y HN 0.361 nan 8.280 nan 0.000 0.552 94 S N -0.934 114.616 115.700 -0.249 0.000 2.556 94 S HA 0.480 4.949 4.470 -0.001 0.000 0.271 94 S C -1.416 172.985 174.600 -0.332 0.000 1.135 94 S CA -0.740 57.302 58.200 -0.264 0.000 0.858 94 S CB 0.244 63.424 63.200 -0.033 0.000 1.114 94 S HN 0.044 nan 8.310 nan 0.000 0.468 95 F N 3.386 123.302 119.950 -0.057 0.000 2.399 95 F HA 0.523 5.049 4.527 -0.001 0.000 0.334 95 F C -1.310 174.474 175.800 -0.027 0.000 1.097 95 F CA -1.429 56.544 58.000 -0.044 0.000 1.076 95 F CB 0.972 39.944 39.000 -0.047 0.000 1.162 95 F HN 0.452 nan 8.300 nan 0.000 0.495 96 P HA 0.191 nan 4.420 nan 0.000 0.274 96 P C -0.695 176.634 177.300 0.048 0.000 1.237 96 P CA -0.378 62.841 63.100 0.198 0.000 0.793 96 P CB 1.094 32.863 31.700 0.115 0.000 0.977 97 S N 0.045 115.754 115.700 0.016 0.000 2.608 97 S HA 0.510 4.979 4.470 -0.001 0.000 0.261 97 S C 0.189 174.720 174.600 -0.116 0.000 1.314 97 S CA -0.012 58.099 58.200 -0.149 0.000 0.992 97 S CB 0.270 63.343 63.200 -0.211 0.000 0.935 97 S HN 0.795 nan 8.310 nan 0.000 0.564 98 T N -0.227 114.196 114.554 -0.219 0.000 2.982 98 T HA 0.639 4.988 4.350 -0.001 0.000 0.321 98 T C -1.146 173.398 174.700 -0.259 0.000 1.229 98 T CA -0.654 61.369 62.100 -0.129 0.000 1.044 98 T CB 0.406 69.244 68.868 -0.050 0.000 1.184 98 T HN 0.244 nan 8.240 nan 0.000 0.477 99 F N 0.883 120.808 119.950 -0.042 0.000 2.432 99 F HA 0.705 5.232 4.527 -0.001 0.000 0.329 99 F C 1.422 177.240 175.800 0.029 0.000 1.076 99 F CA -0.344 57.644 58.000 -0.019 0.000 1.018 99 F CB 1.379 40.361 39.000 -0.029 0.000 1.201 99 F HN 1.017 nan 8.300 nan 0.000 0.489 100 G N 0.659 109.602 108.800 0.239 0.000 2.636 100 G HA2 0.188 4.147 3.960 -0.001 0.000 0.246 100 G HA3 0.188 4.147 3.960 -0.001 0.000 0.246 100 G C 0.305 175.370 174.900 0.276 0.000 1.216 100 G CA -0.407 44.806 45.100 0.189 0.000 0.854 100 G HN 0.644 nan 8.290 nan 0.000 0.572 101 Q N -0.140 119.773 119.800 0.189 0.000 2.234 101 Q HA 0.224 4.563 4.340 -0.001 0.000 0.206 101 Q C 1.424 177.528 176.000 0.175 0.000 0.980 101 Q CA 1.283 57.191 55.803 0.176 0.000 0.869 101 Q CB -0.455 28.350 28.738 0.112 0.000 0.912 101 Q HN 1.404 nan 8.270 nan 0.000 0.436 102 G N -1.308 107.538 108.800 0.076 0.000 2.674 102 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 102 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 102 G C -0.805 174.033 174.900 -0.104 0.000 1.195 102 G CA -0.560 44.371 45.100 -0.281 0.000 0.776 102 G HN -0.024 nan 8.290 nan 0.000 0.654 103 T N 1.689 116.193 114.554 -0.084 0.000 2.847 103 T HA 0.512 4.861 4.350 -0.001 0.000 0.291 103 T C 0.162 174.919 174.700 0.095 0.000 0.998 103 T CA -0.559 61.574 62.100 0.055 0.000 0.967 103 T CB 1.532 70.478 68.868 0.130 0.000 0.954 103 T HN 0.683 nan 8.240 nan 0.000 0.441 104 K N 3.131 123.583 120.400 0.087 0.000 2.285 104 K HA 0.468 4.787 4.320 -0.001 0.000 0.286 104 K C -0.624 176.091 176.600 0.192 0.000 1.072 104 K CA -0.438 55.929 56.287 0.132 0.000 0.913 104 K CB 0.489 33.051 32.500 0.102 0.000 1.067 104 K HN 0.319 nan 8.250 nan 0.000 0.479 105 V N 5.394 125.472 119.914 0.273 0.000 2.368 105 V HA 0.158 4.277 4.120 -0.001 0.000 0.266 105 V C -0.152 176.206 176.094 0.439 0.000 1.045 105 V CA -0.346 62.127 62.300 0.289 0.000 0.899 105 V CB 0.823 32.789 31.823 0.238 0.000 1.006 105 V HN 0.833 nan 8.190 nan 0.000 0.470 106 E N 3.974 124.415 120.200 0.401 0.000 2.243 106 E HA 0.571 4.920 4.350 -0.001 0.000 0.260 106 E C -0.753 176.054 176.600 0.344 0.000 0.985 106 E CA -0.981 55.635 56.400 0.360 0.000 0.858 106 E CB 2.290 32.161 29.700 0.286 0.000 1.210 106 E HN 0.509 nan 8.360 nan 0.000 0.411 107 I N 1.855 122.354 120.570 -0.118 0.000 2.416 107 I HA 0.091 4.261 4.170 -0.001 0.000 0.288 107 I C 0.448 176.559 176.117 -0.010 0.000 1.051 107 I CA -0.095 61.026 61.300 -0.298 0.000 1.375 107 I CB 0.379 37.986 38.000 -0.655 0.000 1.407 107 I HN 0.255 nan 8.210 nan 0.000 0.516 108 K N 7.675 128.115 120.400 0.066 0.000 2.270 108 K HA 0.468 4.787 4.320 -0.001 0.000 0.276 108 K C -0.288 176.191 176.600 -0.201 0.000 1.023 108 K CA -0.391 55.918 56.287 0.037 0.000 0.955 108 K CB 0.791 33.350 32.500 0.099 0.000 0.975 108 K HN 0.773 nan 8.250 nan 0.000 0.471 109 R N 0.263 120.491 120.500 -0.454 0.000 2.733 109 R HA 0.225 4.564 4.340 -0.001 0.000 0.272 109 R C -1.202 174.857 176.300 -0.402 0.000 1.029 109 R CA -0.895 54.922 56.100 -0.471 0.000 0.888 109 R CB 0.518 30.444 30.300 -0.623 0.000 1.251 109 R HN 0.670 nan 8.270 nan 0.000 0.464 110 T N -0.443 113.987 114.554 -0.207 0.000 2.932 110 T HA 0.200 4.549 4.350 -0.001 0.000 0.312 110 T C 0.731 175.437 174.700 0.011 0.000 1.071 110 T CA -0.634 61.429 62.100 -0.063 0.000 1.128 110 T CB 0.844 69.694 68.868 -0.031 0.000 0.984 110 T HN 0.347 nan 8.240 nan 0.000 0.549 111 V N 2.063 122.058 119.914 0.136 0.000 2.901 111 V HA 0.430 4.549 4.120 -0.001 0.000 0.307 111 V C 0.786 177.009 176.094 0.215 0.000 1.084 111 V CA 0.516 62.970 62.300 0.256 0.000 1.184 111 V CB 0.249 32.170 31.823 0.164 0.000 0.941 111 V HN 1.305 nan 8.190 nan 0.000 0.493 112 A N 4.134 127.152 122.820 0.331 0.000 2.429 112 A HA 0.801 5.121 4.320 -0.001 0.000 0.289 112 A C -0.182 177.634 177.584 0.388 0.000 1.043 112 A CA -0.103 52.098 52.037 0.274 0.000 0.722 112 A CB 1.253 20.383 19.000 0.216 0.000 1.243 112 A HN 1.370 nan 8.150 nan 0.000 0.415 113 A N 4.013 127.003 122.820 0.284 0.000 2.407 113 A HA 0.717 5.036 4.320 -0.001 0.000 0.248 113 A C -2.251 175.461 177.584 0.214 0.000 1.082 113 A CA -1.173 51.053 52.037 0.315 0.000 0.785 113 A CB -0.286 18.808 19.000 0.157 0.000 1.020 113 A HN 0.586 nan 8.150 nan 0.000 0.489 114 P HA 0.226 nan 4.420 nan 0.000 0.278 114 P C -0.435 176.814 177.300 -0.084 0.000 1.238 114 P CA -0.194 62.895 63.100 -0.019 0.000 0.794 114 P CB 1.064 32.540 31.700 -0.373 0.000 0.955 115 S N 0.775 116.415 115.700 -0.100 0.000 2.580 115 S HA 0.340 4.810 4.470 -0.001 0.000 0.274 115 S C 0.074 174.311 174.600 -0.605 0.000 1.329 115 S CA -0.449 57.548 58.200 -0.337 0.000 1.036 115 S CB 0.466 63.504 63.200 -0.269 0.000 0.919 115 S HN 0.255 nan 8.310 nan 0.000 0.515 116 V N 3.953 123.376 119.914 -0.818 0.000 2.443 116 V HA 0.501 4.621 4.120 -0.001 0.000 0.293 116 V C -1.232 174.429 176.094 -0.722 0.000 1.021 116 V CA -0.570 61.346 62.300 -0.641 0.000 0.848 116 V CB 0.518 32.134 31.823 -0.345 0.000 0.998 116 V HN 0.721 nan 8.190 nan 0.000 0.424 117 F N 4.534 124.446 119.950 -0.063 0.000 2.522 117 F HA 0.720 5.247 4.527 -0.001 0.000 0.324 117 F C -0.100 175.569 175.800 -0.217 0.000 1.077 117 F CA -1.083 56.813 58.000 -0.173 0.000 0.944 117 F CB 1.937 40.829 39.000 -0.181 0.000 1.175 117 F HN 0.309 nan 8.300 nan 0.000 0.468 118 I N 2.232 122.687 120.570 -0.192 0.000 2.582 118 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 118 I C -1.828 174.038 176.117 -0.419 0.000 1.066 118 I CA -0.659 60.573 61.300 -0.113 0.000 1.053 118 I CB 1.407 39.477 38.000 0.115 0.000 1.241 118 I HN 0.427 nan 8.210 nan 0.000 0.421 119 F N 7.675 127.648 119.950 0.038 0.000 2.493 119 F HA 0.589 5.115 4.527 -0.001 0.000 0.329 119 F C -2.307 173.346 175.800 -0.246 0.000 1.126 119 F CA -2.150 55.785 58.000 -0.109 0.000 0.937 119 F CB 1.407 40.382 39.000 -0.041 0.000 1.146 119 F HN 0.243 nan 8.300 nan 0.000 0.442 120 P HA 0.279 nan 4.420 nan 0.000 0.278 120 P C -2.618 174.574 177.300 -0.181 0.000 1.258 120 P CA -1.729 61.069 63.100 -0.504 0.000 0.811 120 P CB 0.042 31.232 31.700 -0.851 0.000 1.063 121 P HA 0.019 nan 4.420 nan 0.000 0.268 121 P C -0.193 177.027 177.300 -0.135 0.000 1.205 121 P CA 0.178 63.142 63.100 -0.227 0.000 0.771 121 P CB 0.179 31.596 31.700 -0.471 0.000 0.858 122 S N 1.081 116.718 115.700 -0.104 0.000 2.585 122 S HA 0.088 4.557 4.470 -0.001 0.000 0.273 122 S C 0.953 175.524 174.600 -0.048 0.000 1.339 122 S CA -0.494 57.669 58.200 -0.061 0.000 1.028 122 S CB 0.535 63.700 63.200 -0.057 0.000 0.906 122 S HN 0.391 nan 8.310 nan 0.000 0.528 123 D N 1.018 121.407 120.400 -0.017 0.000 2.149 123 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 123 D C 1.716 178.008 176.300 -0.014 0.000 0.990 123 D CA 1.519 55.519 54.000 -0.001 0.000 0.839 123 D CB -0.190 40.618 40.800 0.013 0.000 0.948 123 D HN 0.874 nan 8.370 nan 0.000 0.460 124 E N 0.748 120.935 120.200 -0.022 0.000 2.021 124 E HA -0.252 4.097 4.350 -0.001 0.000 0.200 124 E C 2.041 178.620 176.600 -0.036 0.000 1.015 124 E CA 1.236 57.621 56.400 -0.026 0.000 0.824 124 E CB -0.067 29.615 29.700 -0.030 0.000 0.762 124 E HN 0.198 nan 8.360 nan 0.000 0.454 125 Q N 0.061 119.829 119.800 -0.055 0.000 2.297 125 Q HA -0.180 4.159 4.340 -0.001 0.000 0.208 125 Q C 2.231 178.188 176.000 -0.071 0.000 0.981 125 Q CA 0.855 56.615 55.803 -0.070 0.000 0.876 125 Q CB 0.027 28.706 28.738 -0.098 0.000 0.921 125 Q HN 0.403 nan 8.270 nan 0.000 0.446 126 L N 0.282 121.468 121.223 -0.061 0.000 2.049 126 L HA -0.161 4.179 4.340 -0.001 0.000 0.203 126 L C 2.610 179.473 176.870 -0.012 0.000 1.074 126 L CA 1.395 56.210 54.840 -0.041 0.000 0.749 126 L CB -0.575 41.479 42.059 -0.008 0.000 0.907 126 L HN 0.206 nan 8.230 nan 0.000 0.439 127 K N -0.152 120.244 120.400 -0.006 0.000 2.242 127 K HA -0.278 4.041 4.320 -0.001 0.000 0.206 127 K C 2.188 178.784 176.600 -0.007 0.000 1.045 127 K CA 1.971 58.257 56.287 -0.001 0.000 0.930 127 K CB -0.124 32.375 32.500 -0.002 0.000 0.726 127 K HN 0.147 nan 8.250 nan 0.000 0.462 128 S N -1.478 114.211 115.700 -0.018 0.000 2.371 128 S HA 0.005 4.475 4.470 -0.001 0.000 0.224 128 S C 1.382 175.972 174.600 -0.017 0.000 1.029 128 S CA 1.667 59.855 58.200 -0.021 0.000 0.978 128 S CB -0.132 63.050 63.200 -0.031 0.000 0.833 128 S HN 0.732 nan 8.310 nan 0.000 0.466 129 G N -0.564 108.224 108.800 -0.020 0.000 2.738 129 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.195 129 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.195 129 G C 0.251 175.139 174.900 -0.020 0.000 1.001 129 G CA 0.246 45.339 45.100 -0.012 0.000 0.759 129 G HN 0.995 nan 8.290 nan 0.000 0.494 130 T N -1.468 113.059 114.554 -0.044 0.000 2.916 130 T HA 0.880 5.229 4.350 -0.001 0.000 0.292 130 T C -0.455 174.171 174.700 -0.123 0.000 1.064 130 T CA 0.028 62.089 62.100 -0.065 0.000 1.011 130 T CB 2.473 71.304 68.868 -0.061 0.000 1.152 130 T HN 1.694 nan 8.240 nan 0.000 0.510 131 A N 1.126 123.841 122.820 -0.174 0.000 2.353 131 A HA 0.727 5.047 4.320 -0.001 0.000 0.299 131 A C -0.324 177.085 177.584 -0.293 0.000 1.089 131 A CA -0.779 51.062 52.037 -0.327 0.000 0.736 131 A CB 1.371 20.014 19.000 -0.594 0.000 1.195 131 A HN 0.744 nan 8.150 nan 0.000 0.447 132 S N 0.968 116.507 115.700 -0.267 0.000 2.449 132 S HA 0.571 5.040 4.470 -0.001 0.000 0.310 132 S C -0.388 174.086 174.600 -0.209 0.000 1.096 132 S CA -0.461 57.612 58.200 -0.212 0.000 1.095 132 S CB 1.412 64.529 63.200 -0.139 0.000 1.007 132 S HN 0.626 nan 8.310 nan 0.000 0.474 133 V N 4.123 123.901 119.914 -0.227 0.000 2.370 133 V HA 0.449 4.568 4.120 -0.001 0.000 0.283 133 V C -0.250 175.878 176.094 0.057 0.000 1.023 133 V CA -0.668 61.565 62.300 -0.111 0.000 0.857 133 V CB 1.419 33.131 31.823 -0.184 0.000 0.985 133 V HN 0.652 nan 8.190 nan 0.000 0.443 134 V N 4.105 124.176 119.914 0.262 0.000 2.435 134 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 134 V C -0.083 176.350 176.094 0.564 0.000 1.030 134 V CA -0.452 62.078 62.300 0.383 0.000 0.881 134 V CB 1.693 33.669 31.823 0.256 0.000 0.983 134 V HN 1.017 nan 8.190 nan 0.000 0.445 135 c N 7.388 126.312 118.600 0.539 0.000 2.340 135 c HA 0.766 5.336 4.570 -0.001 0.000 0.323 135 c C -0.717 173.514 174.090 0.234 0.000 1.260 135 c CA -0.645 55.870 56.329 0.311 0.000 1.464 135 c CB 0.316 42.821 42.510 -0.008 0.000 2.156 135 c HN 0.847 nan 8.230 nan 0.000 0.476 136 L N 7.650 129.023 121.223 0.250 0.000 2.298 136 L HA 0.634 4.973 4.340 -0.001 0.000 0.284 136 L C -0.878 176.069 176.870 0.129 0.000 1.013 136 L CA -0.154 54.848 54.840 0.269 0.000 0.824 136 L CB 1.066 43.418 42.059 0.489 0.000 1.221 136 L HN 0.666 nan 8.230 nan 0.000 0.418 137 L N 5.109 126.365 121.223 0.054 0.000 2.257 137 L HA 0.469 4.808 4.340 -0.001 0.000 0.290 137 L C -0.247 176.730 176.870 0.179 0.000 1.044 137 L CA -0.351 54.450 54.840 -0.066 0.000 0.810 137 L CB 0.949 42.790 42.059 -0.364 0.000 1.193 137 L HN 0.641 nan 8.230 nan 0.000 0.425 138 N N 3.484 122.307 118.700 0.205 0.000 2.321 138 N HA 0.265 5.004 4.740 -0.001 0.000 0.299 138 N C -0.643 175.073 175.510 0.343 0.000 1.048 138 N CA -0.441 52.807 53.050 0.331 0.000 0.836 138 N CB 1.022 39.753 38.487 0.406 0.000 1.269 138 N HN 0.407 nan 8.380 nan 0.000 0.486 139 N N 1.692 120.567 118.700 0.292 0.000 2.586 139 N HA -0.221 4.518 4.740 -0.001 0.000 0.282 139 N C -1.420 174.231 175.510 0.235 0.000 1.171 139 N CA 1.050 54.203 53.050 0.172 0.000 0.733 139 N CB -1.361 37.205 38.487 0.132 0.000 0.910 139 N HN 0.520 nan 8.380 nan 0.000 0.548 140 F N -0.789 119.211 119.950 0.083 0.000 2.643 140 F HA 0.814 5.340 4.527 -0.001 0.000 0.314 140 F C -1.058 174.869 175.800 0.212 0.000 1.096 140 F CA -1.287 56.759 58.000 0.077 0.000 0.953 140 F CB 1.532 40.463 39.000 -0.116 0.000 1.345 140 F HN 0.064 nan 8.300 nan 0.000 0.468 141 Y N 2.221 122.677 120.300 0.260 0.000 2.521 141 Y HA 0.541 5.090 4.550 -0.001 0.000 0.328 141 Y C -2.931 173.262 175.900 0.489 0.000 1.151 141 Y CA -1.839 56.416 58.100 0.258 0.000 1.054 141 Y CB 2.595 41.120 38.460 0.107 0.000 1.338 141 Y HN 0.557 nan 8.280 nan 0.000 0.453 142 P HA 0.166 nan 4.420 nan 0.000 0.307 142 P C 0.098 177.279 177.300 -0.197 0.000 1.306 142 P CA 0.063 62.653 63.100 -0.851 0.000 0.742 142 P CB 1.074 32.454 31.700 -0.534 0.000 1.349 143 R N -0.374 119.923 120.500 -0.339 0.000 2.075 143 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 143 R C 0.090 176.370 176.300 -0.033 0.000 1.114 143 R CA 0.853 56.715 56.100 -0.397 0.000 0.972 143 R CB -0.549 29.252 30.300 -0.832 0.000 0.869 143 R HN 0.400 nan 8.270 nan 0.000 0.437 144 E N 0.815 120.998 120.200 -0.028 0.000 2.585 144 E HA 0.080 4.429 4.350 -0.001 0.000 0.252 144 E C -0.698 175.973 176.600 0.117 0.000 0.981 144 E CA 0.622 57.040 56.400 0.029 0.000 0.943 144 E CB 0.986 30.698 29.700 0.020 0.000 0.923 144 E HN 0.417 nan 8.360 nan 0.000 0.486 145 A N 3.505 126.350 122.820 0.042 0.000 2.567 145 A HA 0.797 5.116 4.320 -0.001 0.000 0.289 145 A C -1.135 176.420 177.584 -0.048 0.000 1.177 145 A CA -0.847 51.177 52.037 -0.021 0.000 0.694 145 A CB 1.743 20.593 19.000 -0.250 0.000 1.292 145 A HN 0.403 nan 8.150 nan 0.000 0.425 146 K N 0.481 120.830 120.400 -0.086 0.000 2.656 146 K HA 0.557 4.877 4.320 -0.001 0.000 0.253 146 K C -2.114 174.418 176.600 -0.114 0.000 1.002 146 K CA -0.324 55.919 56.287 -0.073 0.000 0.880 146 K CB 1.800 34.273 32.500 -0.045 0.000 1.232 146 K HN 0.535 nan 8.250 nan 0.000 0.456 147 V N 4.086 123.929 119.914 -0.117 0.000 2.417 147 V HA 0.406 4.526 4.120 -0.001 0.000 0.291 147 V C -0.477 175.519 176.094 -0.162 0.000 1.024 147 V CA -0.671 61.516 62.300 -0.187 0.000 0.861 147 V CB 1.530 33.223 31.823 -0.216 0.000 0.985 147 V HN 0.751 nan 8.190 nan 0.000 0.436 148 Q N 2.732 122.406 119.800 -0.210 0.000 2.353 148 Q HA 0.441 4.780 4.340 -0.001 0.000 0.268 148 Q C -1.568 174.314 176.000 -0.196 0.000 1.045 148 Q CA -0.521 55.210 55.803 -0.119 0.000 0.811 148 Q CB 2.801 31.507 28.738 -0.054 0.000 1.305 148 Q HN 0.730 nan 8.270 nan 0.000 0.447 149 W N 2.004 123.314 121.300 0.018 0.000 2.438 149 W HA 0.427 5.086 4.660 -0.001 0.000 0.324 149 W C -0.106 176.420 176.519 0.011 0.000 1.119 149 W CA -0.343 57.021 57.345 0.032 0.000 1.221 149 W CB 1.193 30.684 29.460 0.051 0.000 1.253 149 W HN 0.204 nan 8.180 nan 0.000 0.555 150 K N 2.723 123.297 120.400 0.290 0.000 2.565 150 K HA 0.414 4.733 4.320 -0.001 0.000 0.249 150 K C -1.249 175.395 176.600 0.073 0.000 0.958 150 K CA -0.936 55.427 56.287 0.128 0.000 0.806 150 K CB 2.052 34.579 32.500 0.046 0.000 1.194 150 K HN 0.324 nan 8.250 nan 0.000 0.434 151 V N -0.455 119.434 119.914 -0.041 0.000 2.417 151 V HA 0.407 4.527 4.120 -0.001 0.000 0.291 151 V C -0.139 175.816 176.094 -0.232 0.000 1.024 151 V CA -0.484 61.658 62.300 -0.263 0.000 0.861 151 V CB 1.296 32.858 31.823 -0.435 0.000 0.985 151 V HN 0.838 nan 8.190 nan 0.000 0.436 152 D N 3.180 123.442 120.400 -0.230 0.000 2.811 152 D HA -0.252 4.388 4.640 -0.001 0.000 0.231 152 D C 0.887 177.150 176.300 -0.063 0.000 1.157 152 D CA 1.696 55.631 54.000 -0.108 0.000 0.716 152 D CB -1.307 39.498 40.800 0.008 0.000 1.077 152 D HN 1.243 nan 8.370 nan 0.000 0.428 153 N N -2.486 116.174 118.700 -0.067 0.000 2.909 153 N HA -0.241 4.499 4.740 -0.001 0.000 0.242 153 N C -0.216 175.281 175.510 -0.021 0.000 0.975 153 N CA 1.346 54.374 53.050 -0.036 0.000 0.921 153 N CB -0.891 37.578 38.487 -0.030 0.000 1.112 153 N HN 0.582 nan 8.380 nan 0.000 0.581 154 A N 0.272 123.075 122.820 -0.027 0.000 2.366 154 A HA 0.542 4.861 4.320 -0.001 0.000 0.272 154 A C 0.089 177.676 177.584 0.005 0.000 1.135 154 A CA -0.334 51.695 52.037 -0.014 0.000 0.804 154 A CB 0.399 19.384 19.000 -0.025 0.000 1.064 154 A HN 0.232 nan 8.150 nan 0.000 0.499 155 L N 3.431 124.665 121.223 0.018 0.000 2.485 155 L HA 0.095 4.434 4.340 -0.001 0.000 0.279 155 L C 0.690 177.592 176.870 0.054 0.000 1.124 155 L CA 0.514 55.379 54.840 0.042 0.000 0.888 155 L CB 0.068 42.146 42.059 0.033 0.000 1.217 155 L HN 0.628 nan 8.230 nan 0.000 0.464 156 Q N 1.815 121.672 119.800 0.095 0.000 2.474 156 Q HA 0.310 4.650 4.340 -0.001 0.000 0.256 156 Q C 0.121 176.176 176.000 0.092 0.000 1.048 156 Q CA 0.102 55.960 55.803 0.093 0.000 0.922 156 Q CB 1.173 30.001 28.738 0.150 0.000 1.288 156 Q HN 0.582 nan 8.270 nan 0.000 0.484 157 S N -1.047 114.690 115.700 0.061 0.000 2.562 157 S HA 0.488 4.957 4.470 -0.001 0.000 0.274 157 S C 0.033 174.657 174.600 0.039 0.000 1.160 157 S CA 0.241 58.475 58.200 0.056 0.000 0.933 157 S CB 0.895 64.120 63.200 0.042 0.000 1.100 157 S HN 0.961 nan 8.310 nan 0.000 0.468 158 G N 3.865 112.692 108.800 0.044 0.000 2.321 158 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.287 158 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.287 158 G C 0.153 175.062 174.900 0.015 0.000 1.018 158 G CA 0.819 45.937 45.100 0.031 0.000 0.855 158 G HN 1.425 nan 8.290 nan 0.000 0.507 159 N N -1.267 117.437 118.700 0.007 0.000 2.387 159 N HA 0.302 5.041 4.740 -0.001 0.000 0.259 159 N C -0.087 175.383 175.510 -0.067 0.000 1.369 159 N CA 0.507 53.540 53.050 -0.029 0.000 0.867 159 N CB 0.172 38.635 38.487 -0.040 0.000 1.341 159 N HN 0.965 nan 8.380 nan 0.000 0.495 160 S N -0.819 114.869 115.700 -0.021 0.000 2.533 160 S HA 0.599 5.068 4.470 -0.001 0.000 0.271 160 S C -1.235 173.404 174.600 0.065 0.000 1.143 160 S CA -0.743 57.447 58.200 -0.017 0.000 0.891 160 S CB 2.199 65.393 63.200 -0.011 0.000 1.105 160 S HN 0.181 nan 8.310 nan 0.000 0.468 161 Q N 1.113 120.955 119.800 0.070 0.000 2.496 161 Q HA 0.711 5.050 4.340 -0.001 0.000 0.286 161 Q C -1.085 174.984 176.000 0.116 0.000 1.103 161 Q CA -1.122 54.731 55.803 0.082 0.000 0.813 161 Q CB 2.177 30.944 28.738 0.048 0.000 1.444 161 Q HN 0.876 nan 8.270 nan 0.000 0.443 162 E N -0.404 119.855 120.200 0.100 0.000 2.393 162 E HA 0.739 5.088 4.350 -0.001 0.000 0.273 162 E C -1.327 175.321 176.600 0.080 0.000 0.918 162 E CA -0.915 55.549 56.400 0.106 0.000 0.773 162 E CB 2.312 32.076 29.700 0.107 0.000 1.275 162 E HN 0.338 nan 8.360 nan 0.000 0.451 163 S N 0.522 116.274 115.700 0.086 0.000 2.569 163 S HA 0.591 5.061 4.470 -0.001 0.000 0.280 163 S C -1.566 173.088 174.600 0.091 0.000 1.111 163 S CA -0.592 57.653 58.200 0.074 0.000 0.887 163 S CB 1.821 65.059 63.200 0.064 0.000 1.095 163 S HN 0.398 nan 8.310 nan 0.000 0.476 164 V N 3.118 123.081 119.914 0.082 0.000 2.709 164 V HA 0.575 4.694 4.120 -0.001 0.000 0.308 164 V C 0.510 176.667 176.094 0.104 0.000 1.062 164 V CA -0.620 61.740 62.300 0.100 0.000 0.901 164 V CB 2.102 33.961 31.823 0.061 0.000 1.003 164 V HN 1.077 nan 8.190 nan 0.000 0.425 165 T N 1.162 115.795 114.554 0.132 0.000 2.788 165 T HA 0.447 4.796 4.350 -0.001 0.000 0.280 165 T C 0.026 174.823 174.700 0.161 0.000 0.984 165 T CA -0.578 61.590 62.100 0.114 0.000 0.972 165 T CB 1.065 69.984 68.868 0.085 0.000 1.039 165 T HN 0.533 nan 8.240 nan 0.000 0.530 166 E N 0.685 120.943 120.200 0.097 0.000 2.345 166 E HA 0.158 4.508 4.350 -0.001 0.000 0.259 166 E C 0.338 176.915 176.600 -0.037 0.000 1.117 166 E CA -0.363 56.092 56.400 0.091 0.000 0.913 166 E CB 0.467 30.193 29.700 0.043 0.000 1.057 166 E HN 0.637 nan 8.360 nan 0.000 0.432 167 Q N 1.057 120.759 119.800 -0.163 0.000 2.304 167 Q HA -0.076 4.263 4.340 -0.001 0.000 0.301 167 Q C -0.304 175.541 176.000 -0.257 0.000 1.063 167 Q CA 0.394 55.922 55.803 -0.458 0.000 0.947 167 Q CB 0.369 28.858 28.738 -0.415 0.000 1.201 167 Q HN 0.276 nan 8.270 nan 0.000 0.389 168 D N 0.797 121.039 120.400 -0.263 0.000 2.383 168 D HA -0.031 4.608 4.640 -0.001 0.000 0.252 168 D C 0.862 177.076 176.300 -0.143 0.000 1.166 168 D CA 0.128 54.034 54.000 -0.156 0.000 0.879 168 D CB 0.887 41.609 40.800 -0.129 0.000 1.164 168 D HN 0.518 nan 8.370 nan 0.000 0.462 169 S N 3.667 119.306 115.700 -0.101 0.000 2.528 169 S HA -0.151 4.318 4.470 -0.001 0.000 0.244 169 S C 1.316 175.864 174.600 -0.086 0.000 0.982 169 S CA 0.693 58.839 58.200 -0.089 0.000 0.953 169 S CB 0.031 63.197 63.200 -0.057 0.000 0.754 169 S HN 0.399 nan 8.310 nan 0.000 0.529 170 K N 1.774 122.123 120.400 -0.085 0.000 2.159 170 K HA 0.080 4.400 4.320 -0.001 0.000 0.210 170 K C 0.930 177.477 176.600 -0.089 0.000 1.026 170 K CA 1.449 57.693 56.287 -0.071 0.000 0.959 170 K CB -0.518 31.950 32.500 -0.053 0.000 0.890 170 K HN 0.641 nan 8.250 nan 0.000 0.459 171 D N -0.913 119.426 120.400 -0.103 0.000 2.479 171 D HA 0.139 4.779 4.640 -0.001 0.000 0.218 171 D C -0.183 176.012 176.300 -0.175 0.000 1.177 171 D CA -0.150 53.781 54.000 -0.116 0.000 0.830 171 D CB 0.655 41.407 40.800 -0.080 0.000 1.014 171 D HN -0.095 nan 8.370 nan 0.000 0.503 172 S N -0.753 114.821 115.700 -0.210 0.000 3.380 172 S HA -0.189 4.280 4.470 -0.001 0.000 0.300 172 S C 0.594 174.982 174.600 -0.353 0.000 1.255 172 S CA 1.153 59.178 58.200 -0.292 0.000 0.963 172 S CB -2.262 60.754 63.200 -0.308 0.000 1.106 172 S HN 0.819 nan 8.310 nan 0.000 0.629 173 T N -1.133 113.240 114.554 -0.302 0.000 2.912 173 T HA 0.717 5.066 4.350 -0.001 0.000 0.280 173 T C -0.231 174.156 174.700 -0.522 0.000 0.989 173 T CA -0.596 61.322 62.100 -0.304 0.000 0.995 173 T CB 0.916 69.704 68.868 -0.133 0.000 1.077 173 T HN 0.186 nan 8.240 nan 0.000 0.531 174 Y N -0.411 119.625 120.300 -0.439 0.000 2.487 174 Y HA 0.591 5.140 4.550 -0.001 0.000 0.337 174 Y C 0.487 176.055 175.900 -0.554 0.000 1.076 174 Y CA -0.863 56.892 58.100 -0.576 0.000 1.115 174 Y CB 2.333 40.275 38.460 -0.865 0.000 1.235 174 Y HN 0.712 nan 8.280 nan 0.000 0.468 175 S N 3.142 118.865 115.700 0.038 0.000 2.526 175 S HA 0.687 5.156 4.470 -0.001 0.000 0.293 175 S C -1.501 173.307 174.600 0.346 0.000 1.092 175 S CA -0.805 57.564 58.200 0.281 0.000 0.980 175 S CB 1.686 65.001 63.200 0.192 0.000 1.048 175 S HN 0.599 nan 8.310 nan 0.000 0.483 176 L N 2.537 124.018 121.223 0.429 0.000 2.431 176 L HA 0.784 5.124 4.340 -0.001 0.000 0.266 176 L C -0.890 176.089 176.870 0.181 0.000 0.978 176 L CA -0.323 54.684 54.840 0.278 0.000 0.822 176 L CB 1.969 44.204 42.059 0.295 0.000 1.310 176 L HN 0.789 nan 8.230 nan 0.000 0.409 177 S N 2.160 117.951 115.700 0.153 0.000 2.502 177 S HA 0.621 5.090 4.470 -0.001 0.000 0.304 177 S C -0.726 173.971 174.600 0.162 0.000 1.097 177 S CA -0.582 57.712 58.200 0.157 0.000 1.045 177 S CB 1.769 65.053 63.200 0.141 0.000 1.019 177 S HN 0.622 nan 8.310 nan 0.000 0.481 178 S N 2.338 118.167 115.700 0.215 0.000 2.449 178 S HA 0.687 5.156 4.470 -0.001 0.000 0.310 178 S C -0.714 174.147 174.600 0.436 0.000 1.096 178 S CA -0.438 57.949 58.200 0.311 0.000 1.095 178 S CB 0.759 64.151 63.200 0.320 0.000 1.007 178 S HN 0.829 nan 8.310 nan 0.000 0.474 179 T N 5.275 119.998 114.554 0.282 0.000 2.792 179 T HA 0.478 4.827 4.350 -0.001 0.000 0.280 179 T C -0.799 173.846 174.700 -0.092 0.000 0.990 179 T CA -0.499 61.675 62.100 0.123 0.000 0.960 179 T CB 1.155 70.051 68.868 0.046 0.000 0.939 179 T HN 0.510 nan 8.240 nan 0.000 0.439 180 L N 3.240 124.206 121.223 -0.429 0.000 2.309 180 L HA 0.671 5.010 4.340 -0.001 0.000 0.282 180 L C -0.321 176.319 176.870 -0.384 0.000 1.036 180 L CA 0.181 54.603 54.840 -0.696 0.000 0.806 180 L CB 1.525 42.685 42.059 -1.498 0.000 1.220 180 L HN 0.635 nan 8.230 nan 0.000 0.429 181 T N 6.020 120.417 114.554 -0.261 0.000 2.809 181 T HA 0.638 4.988 4.350 -0.001 0.000 0.284 181 T C -0.927 173.701 174.700 -0.120 0.000 0.992 181 T CA -0.439 61.560 62.100 -0.169 0.000 0.957 181 T CB 0.975 69.776 68.868 -0.112 0.000 0.942 181 T HN 0.255 nan 8.240 nan 0.000 0.439 182 L N 2.599 123.763 121.223 -0.099 0.000 2.354 182 L HA 0.619 4.959 4.340 -0.001 0.000 0.264 182 L C 0.804 177.671 176.870 -0.006 0.000 1.008 182 L CA -0.916 53.913 54.840 -0.017 0.000 0.819 182 L CB 1.883 43.986 42.059 0.074 0.000 1.339 182 L HN 0.785 nan 8.230 nan 0.000 0.420 183 S N 0.137 115.858 115.700 0.035 0.000 2.576 183 S HA 0.148 4.618 4.470 -0.001 0.000 0.276 183 S C 1.012 175.663 174.600 0.085 0.000 1.339 183 S CA -0.463 57.761 58.200 0.040 0.000 1.039 183 S CB 1.214 64.441 63.200 0.045 0.000 0.902 183 S HN 0.702 nan 8.310 nan 0.000 0.516 184 K N 1.422 121.862 120.400 0.066 0.000 2.160 184 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 184 K C 2.030 178.729 176.600 0.164 0.000 1.047 184 K CA 1.401 57.757 56.287 0.115 0.000 0.930 184 K CB -0.742 31.800 32.500 0.071 0.000 0.720 184 K HN 0.786 nan 8.250 nan 0.000 0.450 185 A N 1.530 124.420 122.820 0.116 0.000 1.841 185 A HA -0.193 4.127 4.320 -0.001 0.000 0.214 185 A C 1.693 179.364 177.584 0.145 0.000 1.195 185 A CA 2.026 54.127 52.037 0.106 0.000 0.611 185 A CB -0.835 18.209 19.000 0.072 0.000 0.835 185 A HN 0.396 nan 8.150 nan 0.000 0.443 186 D N -1.797 118.702 120.400 0.164 0.000 2.116 186 D HA -0.201 4.438 4.640 -0.001 0.000 0.193 186 D C 1.701 178.209 176.300 0.346 0.000 0.998 186 D CA 1.823 55.962 54.000 0.232 0.000 0.836 186 D CB -0.362 40.544 40.800 0.175 0.000 0.951 186 D HN 0.567 nan 8.370 nan 0.000 0.449 187 Y N 1.242 121.652 120.300 0.183 0.000 2.114 187 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 187 Y C 2.181 178.242 175.900 0.268 0.000 1.143 187 Y CA 1.643 59.885 58.100 0.236 0.000 1.135 187 Y CB -0.285 38.222 38.460 0.079 0.000 0.980 187 Y HN -0.146 nan 8.280 nan 0.000 0.499 188 E N 0.130 120.434 120.200 0.173 0.000 2.265 188 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 188 E C 1.934 178.527 176.600 -0.011 0.000 0.996 188 E CA 0.993 57.420 56.400 0.044 0.000 0.832 188 E CB 0.008 29.766 29.700 0.096 0.000 0.756 188 E HN 0.249 nan 8.360 nan 0.000 0.491 189 K N -0.085 120.323 120.400 0.013 0.000 1.973 189 K HA -0.041 4.278 4.320 -0.001 0.000 0.210 189 K C 0.509 176.984 176.600 -0.209 0.000 1.045 189 K CA 1.172 57.383 56.287 -0.127 0.000 0.937 189 K CB -1.053 31.303 32.500 -0.240 0.000 0.721 189 K HN 0.303 nan 8.250 nan 0.000 0.438 190 H N 0.337 119.339 119.070 -0.114 0.000 2.690 190 H HA 0.111 4.666 4.556 -0.001 0.000 0.365 190 H C 1.324 176.470 175.328 -0.302 0.000 1.142 190 H CA 0.389 56.297 56.048 -0.233 0.000 1.417 190 H CB 1.220 30.776 29.762 -0.344 0.000 1.446 190 H HN 0.036 nan 8.280 nan 0.000 0.599 191 K N 1.465 121.743 120.400 -0.203 0.000 2.240 191 K HA 0.125 4.444 4.320 -0.001 0.000 0.202 191 K C -0.050 176.381 176.600 -0.282 0.000 1.053 191 K CA 0.325 56.502 56.287 -0.184 0.000 0.973 191 K CB 0.675 33.108 32.500 -0.112 0.000 0.924 191 K HN 0.325 nan 8.250 nan 0.000 0.477 192 V N 2.219 121.911 119.914 -0.371 0.000 2.370 192 V HA 0.320 4.439 4.120 -0.001 0.000 0.279 192 V C -1.648 174.106 176.094 -0.566 0.000 1.029 192 V CA -0.671 61.412 62.300 -0.362 0.000 0.870 192 V CB 0.515 32.222 31.823 -0.194 0.000 0.984 192 V HN 0.130 nan 8.190 nan 0.000 0.451 193 Y N 4.861 124.891 120.300 -0.451 0.000 2.377 193 Y HA 0.830 5.379 4.550 -0.001 0.000 0.339 193 Y C 0.366 176.214 175.900 -0.088 0.000 1.011 193 Y CA -0.147 57.777 58.100 -0.293 0.000 1.093 193 Y CB 2.207 40.389 38.460 -0.463 0.000 1.201 193 Y HN 0.875 nan 8.280 nan 0.000 0.455 194 A N 1.504 124.481 122.820 0.261 0.000 2.547 194 A HA 0.733 5.053 4.320 -0.001 0.000 0.297 194 A C -1.160 176.446 177.584 0.037 0.000 1.056 194 A CA -0.832 51.297 52.037 0.154 0.000 0.688 194 A CB 0.378 19.399 19.000 0.035 0.000 1.282 194 A HN 0.957 nan 8.150 nan 0.000 0.400 195 c N 0.256 118.701 118.600 -0.258 0.000 2.411 195 c HA 0.869 5.438 4.570 -0.001 0.000 0.330 195 c C -0.290 173.607 174.090 -0.322 0.000 1.224 195 c CA -0.738 55.239 56.329 -0.588 0.000 1.770 195 c CB 0.817 42.633 42.510 -1.157 0.000 2.297 195 c HN 0.839 nan 8.230 nan 0.000 0.507 196 E N 1.575 121.606 120.200 -0.282 0.000 2.133 196 E HA 0.517 4.866 4.350 -0.001 0.000 0.274 196 E C -0.952 175.529 176.600 -0.198 0.000 0.930 196 E CA -0.361 55.928 56.400 -0.186 0.000 0.770 196 E CB 2.092 31.717 29.700 -0.124 0.000 1.104 196 E HN 0.639 nan 8.360 nan 0.000 0.403 197 V N 2.946 122.752 119.914 -0.179 0.000 2.427 197 V HA 0.293 4.412 4.120 -0.001 0.000 0.286 197 V C 0.145 176.169 176.094 -0.117 0.000 1.034 197 V CA -0.474 61.721 62.300 -0.176 0.000 0.893 197 V CB 1.744 33.440 31.823 -0.211 0.000 0.982 197 V HN 0.635 nan 8.190 nan 0.000 0.452 198 T N 4.160 118.657 114.554 -0.095 0.000 2.791 198 T HA 0.521 4.871 4.350 -0.001 0.000 0.288 198 T C -1.006 173.698 174.700 0.007 0.000 0.999 198 T CA -0.237 61.835 62.100 -0.048 0.000 0.952 198 T CB 0.316 69.157 68.868 -0.044 0.000 0.938 198 T HN 0.846 nan 8.240 nan 0.000 0.444 199 H N 1.250 120.258 119.070 -0.104 0.000 2.895 199 H HA 0.349 4.905 4.556 -0.001 0.000 0.373 199 H C 0.866 176.173 175.328 -0.034 0.000 1.174 199 H CA -0.730 55.268 56.048 -0.084 0.000 1.144 199 H CB 1.811 31.497 29.762 -0.126 0.000 1.793 199 H HN 0.492 nan 8.280 nan 0.000 0.551 200 Q N 2.289 121.666 119.800 -0.705 0.000 2.234 200 Q HA -0.095 4.244 4.340 -0.001 0.000 0.206 200 Q C 1.308 177.039 176.000 -0.449 0.000 0.980 200 Q CA 1.835 57.345 55.803 -0.488 0.000 0.869 200 Q CB -0.310 28.204 28.738 -0.373 0.000 0.912 200 Q HN 0.935 nan 8.270 nan 0.000 0.436 201 G N 0.444 108.827 108.800 -0.694 0.000 2.484 201 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.218 201 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.218 201 G C 0.410 175.279 174.900 -0.052 0.000 1.130 201 G CA 0.080 45.081 45.100 -0.166 0.000 0.784 201 G HN 0.220 nan 8.290 nan 0.000 0.543 202 L N 1.295 122.481 121.223 -0.062 0.000 2.282 202 L HA 0.278 4.618 4.340 -0.001 0.000 0.288 202 L C 1.571 178.415 176.870 -0.045 0.000 1.033 202 L CA -0.437 54.385 54.840 -0.030 0.000 0.807 202 L CB 2.019 44.067 42.059 -0.020 0.000 1.209 202 L HN 0.116 nan 8.230 nan 0.000 0.423 203 S N 0.257 115.937 115.700 -0.033 0.000 2.555 203 S HA 0.030 4.499 4.470 -0.001 0.000 0.230 203 S C 0.532 175.113 174.600 -0.031 0.000 0.978 203 S CA 0.270 58.451 58.200 -0.032 0.000 0.934 203 S CB -0.194 62.992 63.200 -0.023 0.000 0.766 203 S HN 0.744 nan 8.310 nan 0.000 0.533 204 S N -0.454 115.227 115.700 -0.032 0.000 2.543 204 S HA 0.584 5.053 4.470 -0.001 0.000 0.274 204 S C -3.512 171.064 174.600 -0.039 0.000 1.149 204 S CA -1.427 56.753 58.200 -0.033 0.000 0.866 204 S CB 0.435 63.618 63.200 -0.028 0.000 1.111 204 S HN 0.014 nan 8.310 nan 0.000 0.457 205 P HA 0.120 nan 4.420 nan 0.000 0.261 205 P C -0.766 176.497 177.300 -0.061 0.000 1.165 205 P CA -0.094 62.973 63.100 -0.054 0.000 0.759 205 P CB 0.226 31.894 31.700 -0.053 0.000 0.772 206 V N 4.174 124.041 119.914 -0.078 0.000 2.465 206 V HA 0.267 4.386 4.120 -0.001 0.000 0.279 206 V C 0.527 176.561 176.094 -0.100 0.000 1.045 206 V CA 0.090 62.338 62.300 -0.087 0.000 0.938 206 V CB 1.450 33.209 31.823 -0.106 0.000 0.986 206 V HN 0.496 nan 8.190 nan 0.000 0.467 207 T N 5.055 119.560 114.554 -0.081 0.000 2.809 207 T HA 0.425 4.774 4.350 -0.001 0.000 0.296 207 T C -0.362 174.301 174.700 -0.062 0.000 1.015 207 T CA -0.578 61.475 62.100 -0.079 0.000 0.954 207 T CB 1.002 69.837 68.868 -0.056 0.000 0.950 207 T HN 0.550 nan 8.240 nan 0.000 0.450 208 K N 2.732 123.090 120.400 -0.071 0.000 2.274 208 K HA 0.689 5.009 4.320 -0.001 0.000 0.262 208 K C -0.454 176.172 176.600 0.043 0.000 0.961 208 K CA -0.399 55.871 56.287 -0.028 0.000 0.833 208 K CB 0.858 33.319 32.500 -0.066 0.000 1.102 208 K HN 0.702 nan 8.250 nan 0.000 0.436 209 S N 2.509 118.272 115.700 0.104 0.000 2.638 209 S HA 0.827 5.296 4.470 -0.001 0.000 0.274 209 S C -1.085 173.685 174.600 0.283 0.000 1.157 209 S CA -0.944 57.365 58.200 0.181 0.000 0.826 209 S CB 0.775 64.014 63.200 0.065 0.000 1.139 209 S HN 0.525 nan 8.310 nan 0.000 0.474 210 F N -0.806 119.233 119.950 0.148 0.000 2.685 210 F HA 0.831 5.357 4.527 -0.001 0.000 0.315 210 F C -1.635 174.270 175.800 0.175 0.000 1.126 210 F CA -1.068 57.016 58.000 0.139 0.000 0.950 210 F CB 0.919 40.004 39.000 0.141 0.000 1.360 210 F HN 0.504 nan 8.300 nan 0.000 0.469 211 N N 1.144 119.956 118.700 0.186 0.000 2.372 211 N HA 0.306 5.046 4.740 -0.001 0.000 0.291 211 N C -1.186 174.479 175.510 0.258 0.000 1.024 211 N CA -0.849 52.248 53.050 0.078 0.000 0.873 211 N CB 1.944 40.467 38.487 0.060 0.000 1.206 211 N HN 0.808 nan 8.380 nan 0.000 0.486 212 R N 1.561 122.176 120.500 0.190 0.000 2.494 212 R HA 0.219 4.559 4.340 -0.001 0.000 0.291 212 R C 0.579 176.989 176.300 0.184 0.000 0.953 212 R CA 0.948 57.190 56.100 0.236 0.000 1.098 212 R CB -0.620 29.709 30.300 0.049 0.000 0.911 212 R HN 0.763 nan 8.270 nan 0.000 0.407 213 G N 0.000 108.926 108.800 0.210 0.000 5.446 213 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 213 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 213 G CA 0.000 45.184 45.100 0.140 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925