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 3dgs_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSHIEGSFTN VWKDDKTLDW YANYEGILWK ATGVVVITGD ETQVYAIWVP DATA SEQUENCE VGLAIPENEX XXXXXXXXXX XXXXXXXXXX XXYGDTPIPG YIYINPLDGT DATA SEQUENCE YPPGTEQNPA NPNPSLEESH PLNTFMFQGN RFRNRQGALT VYTGTVTQGT DATA SEQUENCE DPVKTYYQYT PVSSKAMYDA YWNGKFRDVA FHSGFNEDPL VAEYQGQLSY DATA SEQUENCE LPQPPVNAP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.720 176.600 0.201 0.000 0.988 10 K CA 0.000 56.365 56.287 0.131 0.000 0.838 10 K CB 0.000 32.588 32.500 0.146 0.000 1.064 11 S N -0.215 115.634 115.700 0.249 0.000 2.616 11 S HA 0.361 4.834 4.470 0.005 0.000 0.277 11 S C -0.016 174.871 174.600 0.478 0.000 1.234 11 S CA -0.761 57.587 58.200 0.246 0.000 1.028 11 S CB 0.418 63.698 63.200 0.133 0.000 0.988 11 S HN 0.516 nan 8.310 nan 0.000 0.522 12 H N 0.291 119.512 119.070 0.253 0.000 2.836 12 H HA 0.260 4.826 4.556 0.017 0.000 0.368 12 H C -0.442 175.011 175.328 0.208 0.000 1.164 12 H CA -0.194 56.034 56.048 0.299 0.000 1.425 12 H CB 0.398 30.260 29.762 0.166 0.000 1.414 12 H HN 0.455 nan 8.280 nan 0.000 0.614 13 I N 1.967 122.697 120.570 0.266 0.000 2.420 13 I HA 0.059 4.232 4.170 0.005 0.000 0.282 13 I C -0.138 175.953 176.117 -0.044 0.000 1.019 13 I CA -0.220 61.072 61.300 -0.014 0.000 1.130 13 I CB 1.469 39.248 38.000 -0.368 0.000 1.262 13 I HN 0.597 nan 8.210 nan 0.000 0.454 14 E N 6.210 126.390 120.200 -0.033 0.000 2.105 14 E HA 0.596 4.950 4.350 0.005 0.000 0.285 14 E C -0.100 176.486 176.600 -0.023 0.000 1.055 14 E CA -0.163 56.201 56.400 -0.060 0.000 0.843 14 E CB 0.867 30.567 29.700 -0.000 0.000 1.067 14 E HN 0.853 nan 8.360 nan 0.000 0.398 15 G N 2.320 111.101 108.800 -0.031 0.000 2.317 15 G HA2 0.107 4.070 3.960 0.005 0.000 0.293 15 G HA3 0.107 4.070 3.960 0.005 0.000 0.293 15 G C -1.235 173.711 174.900 0.078 0.000 1.287 15 G CA -0.773 44.380 45.100 0.088 0.000 0.850 15 G HN 0.385 nan 8.290 nan 0.000 0.515 16 S N -0.417 115.273 115.700 -0.017 0.000 2.541 16 S HA 0.816 5.289 4.470 0.005 0.000 0.283 16 S C -1.165 173.264 174.600 -0.286 0.000 1.196 16 S CA -0.281 57.901 58.200 -0.029 0.000 1.062 16 S CB 1.018 64.208 63.200 -0.018 0.000 1.009 16 S HN 0.398 nan 8.310 nan 0.000 0.502 17 F N 0.829 120.636 119.950 -0.238 0.000 2.538 17 F HA 0.650 5.183 4.527 0.009 0.000 0.325 17 F C 0.824 176.459 175.800 -0.276 0.000 1.066 17 F CA -0.948 56.753 58.000 -0.498 0.000 0.946 17 F CB 1.985 40.372 39.000 -1.021 0.000 1.199 17 F HN 0.486 nan 8.300 nan 0.000 0.473 18 T N -0.062 114.474 114.554 -0.030 0.000 2.905 18 T HA 0.351 4.704 4.350 0.005 0.000 0.283 18 T C -0.368 174.349 174.700 0.027 0.000 1.031 18 T CA -0.513 61.584 62.100 -0.004 0.000 1.002 18 T CB 0.568 69.423 68.868 -0.021 0.000 1.200 18 T HN 0.684 nan 8.240 nan 0.000 0.560 19 N N -0.256 118.507 118.700 0.104 0.000 2.740 19 N HA -0.150 4.593 4.740 0.005 0.000 0.248 19 N C -0.078 175.584 175.510 0.253 0.000 1.062 19 N CA 0.415 53.560 53.050 0.159 0.000 0.704 19 N CB -1.363 37.193 38.487 0.115 0.000 0.968 19 N HN 0.552 nan 8.380 nan 0.000 0.547 20 V N -2.393 117.684 119.914 0.273 0.000 3.134 20 V HA 0.884 5.007 4.120 0.005 0.000 0.313 20 V C 0.227 176.675 176.094 0.590 0.000 1.069 20 V CA -0.450 62.062 62.300 0.354 0.000 1.048 20 V CB 0.907 32.954 31.823 0.374 0.000 1.119 20 V HN 0.398 nan 8.190 nan 0.000 0.461 21 W N 0.307 121.848 121.300 0.401 0.000 3.137 21 W HA 0.733 5.398 4.660 0.009 0.000 0.324 21 W C -1.131 175.390 176.519 0.003 0.000 1.253 21 W CA -1.137 56.340 57.345 0.219 0.000 1.183 21 W CB 1.600 31.123 29.460 0.105 0.000 1.424 21 W HN 0.762 nan 8.180 nan 0.000 0.566 22 K N 2.314 122.569 120.400 -0.242 0.000 2.265 22 K HA 0.231 4.554 4.320 0.005 0.000 0.267 22 K C -0.818 175.685 176.600 -0.162 0.000 0.994 22 K CA -0.569 55.263 56.287 -0.757 0.000 0.860 22 K CB 1.218 32.843 32.500 -1.458 0.000 1.099 22 K HN 0.641 nan 8.250 nan 0.000 0.448 23 D N 2.925 123.312 120.400 -0.023 0.000 2.417 23 D HA -0.058 4.585 4.640 0.005 0.000 0.250 23 D C 0.493 176.753 176.300 -0.067 0.000 1.166 23 D CA 0.085 54.136 54.000 0.084 0.000 0.881 23 D CB 0.977 41.880 40.800 0.171 0.000 1.164 23 D HN 0.543 nan 8.370 nan 0.000 0.467 24 D N 2.581 122.933 120.400 -0.079 0.000 2.371 24 D HA -0.117 4.527 4.640 0.005 0.000 0.221 24 D C 1.305 177.464 176.300 -0.235 0.000 0.986 24 D CA 0.742 54.635 54.000 -0.180 0.000 0.899 24 D CB 0.079 40.776 40.800 -0.172 0.000 0.902 24 D HN 0.391 nan 8.370 nan 0.000 0.530 25 K N -0.044 120.268 120.400 -0.147 0.000 2.240 25 K HA -0.012 4.311 4.320 0.005 0.000 0.202 25 K C 1.654 178.191 176.600 -0.105 0.000 1.053 25 K CA 1.188 57.389 56.287 -0.143 0.000 0.973 25 K CB 0.182 32.626 32.500 -0.094 0.000 0.924 25 K HN 0.209 nan 8.250 nan 0.000 0.477 26 T N -1.252 113.271 114.554 -0.051 0.000 3.037 26 T HA 0.177 4.531 4.350 0.005 0.000 0.251 26 T C 1.024 175.706 174.700 -0.029 0.000 1.079 26 T CA 0.189 62.278 62.100 -0.019 0.000 1.067 26 T CB -0.141 68.751 68.868 0.041 0.000 0.948 26 T HN 0.330 nan 8.240 nan 0.000 0.496 27 L N 0.399 121.577 121.223 -0.075 0.000 4.429 27 L HA -0.144 4.199 4.340 0.005 0.000 0.422 27 L C -0.776 176.021 176.870 -0.121 0.000 1.149 27 L CA 0.428 55.207 54.840 -0.102 0.000 0.972 27 L CB -2.040 40.012 42.059 -0.011 0.000 2.059 27 L HN 0.407 nan 8.230 nan 0.000 0.870 28 D N -0.932 119.393 120.400 -0.126 0.000 2.283 28 D HA 0.343 4.987 4.640 0.005 0.000 0.248 28 D C -0.010 176.024 176.300 -0.444 0.000 1.072 28 D CA -0.043 53.832 54.000 -0.208 0.000 0.929 28 D CB 0.794 41.458 40.800 -0.227 0.000 1.182 28 D HN 0.021 nan 8.370 nan 0.000 0.433 29 W N 0.772 121.824 121.300 -0.414 0.000 2.381 29 W HA 0.381 5.044 4.660 0.005 0.000 0.329 29 W C -0.274 175.934 176.519 -0.518 0.000 1.157 29 W CA -0.342 56.779 57.345 -0.373 0.000 1.240 29 W CB 0.590 29.851 29.460 -0.332 0.000 1.199 29 W HN 0.227 nan 8.180 nan 0.000 0.579 30 Y N 0.568 120.781 120.300 -0.145 0.000 2.588 30 Y HA 0.746 5.300 4.550 0.006 0.000 0.343 30 Y C 0.088 175.607 175.900 -0.635 0.000 1.065 30 Y CA -1.436 56.419 58.100 -0.408 0.000 1.038 30 Y CB 2.106 39.890 38.460 -1.127 0.000 1.297 30 Y HN 0.496 nan 8.280 nan 0.000 0.467 31 A N 1.039 123.690 122.820 -0.282 0.000 2.608 31 A HA 0.276 4.599 4.320 0.005 0.000 0.292 31 A C -1.680 175.855 177.584 -0.081 0.000 1.066 31 A CA -0.707 51.134 52.037 -0.327 0.000 0.676 31 A CB 1.165 19.777 19.000 -0.646 0.000 1.277 31 A HN 0.122 nan 8.150 nan 0.000 0.413 32 N N 0.194 118.894 118.700 -0.001 0.000 2.405 32 N HA 0.311 5.054 4.740 0.005 0.000 0.299 32 N C -1.007 174.481 175.510 -0.037 0.000 1.075 32 N CA -0.285 52.844 53.050 0.133 0.000 0.884 32 N CB 1.512 40.115 38.487 0.194 0.000 1.194 32 N HN -0.094 nan 8.380 nan 0.000 0.491 33 Y N 0.315 120.603 120.300 -0.018 0.000 2.376 33 Y HA 0.103 4.654 4.550 0.002 0.000 0.321 33 Y C -0.656 175.349 175.900 0.174 0.000 1.189 33 Y CA -0.619 57.392 58.100 -0.148 0.000 1.069 33 Y CB 0.669 38.712 38.460 -0.695 0.000 1.292 33 Y HN 0.735 nan 8.280 nan 0.000 0.430 34 E N 3.903 123.869 120.200 -0.390 0.000 2.476 34 E HA -0.236 4.117 4.350 0.005 0.000 0.251 34 E C 0.983 177.552 176.600 -0.053 0.000 1.130 34 E CA 1.037 57.256 56.400 -0.302 0.000 0.736 34 E CB -1.383 28.066 29.700 -0.418 0.000 1.298 34 E HN 1.515 nan 8.360 nan 0.000 0.400 35 G N -0.432 108.365 108.800 -0.005 0.000 2.168 35 G HA2 -0.311 3.653 3.960 0.005 0.000 0.257 35 G HA3 -0.311 3.653 3.960 0.005 0.000 0.257 35 G C 0.226 175.148 174.900 0.038 0.000 0.997 35 G CA 0.599 45.710 45.100 0.020 0.000 0.708 35 G HN 0.377 nan 8.290 nan 0.000 0.520 36 I N -0.111 120.519 120.570 0.101 0.000 2.603 36 I HA 0.536 4.709 4.170 0.005 0.000 0.300 36 I C 0.097 176.206 176.117 -0.013 0.000 1.017 36 I CA -1.523 59.762 61.300 -0.026 0.000 1.098 36 I CB 1.635 39.542 38.000 -0.154 0.000 1.279 36 I HN 0.066 nan 8.210 nan 0.000 0.437 37 L N 6.957 128.110 121.223 -0.116 0.000 2.265 37 L HA 0.406 4.749 4.340 0.005 0.000 0.288 37 L C -1.157 175.673 176.870 -0.068 0.000 1.058 37 L CA -0.118 54.753 54.840 0.052 0.000 0.809 37 L CB 0.490 42.609 42.059 0.099 0.000 1.179 37 L HN 0.209 nan 8.230 nan 0.000 0.429 38 W N 5.356 126.779 121.300 0.204 0.000 2.573 38 W HA 0.640 5.299 4.660 -0.002 0.000 0.326 38 W C 0.196 176.972 176.519 0.428 0.000 1.049 38 W CA -0.959 56.584 57.345 0.330 0.000 1.220 38 W CB 0.739 30.444 29.460 0.409 0.000 1.373 38 W HN 0.221 nan 8.180 nan 0.000 0.507 39 K N 2.130 122.790 120.400 0.433 0.000 2.206 39 K HA 0.746 5.069 4.320 0.005 0.000 0.264 39 K C -0.340 176.159 176.600 -0.168 0.000 0.967 39 K CA -0.664 55.572 56.287 -0.086 0.000 0.844 39 K CB 1.151 33.523 32.500 -0.214 0.000 1.099 39 K HN 0.598 nan 8.250 nan 0.000 0.441 40 A N 3.013 125.460 122.820 -0.622 0.000 2.409 40 A HA 0.337 4.660 4.320 0.005 0.000 0.267 40 A C 0.095 177.328 177.584 -0.586 0.000 1.127 40 A CA -0.066 51.305 52.037 -1.109 0.000 0.795 40 A CB 0.128 18.290 19.000 -1.396 0.000 1.061 40 A HN 0.883 nan 8.150 nan 0.000 0.502 41 T N -0.275 113.968 114.554 -0.517 0.000 2.693 41 T HA 0.846 5.199 4.350 0.005 0.000 0.278 41 T C 0.714 175.244 174.700 -0.283 0.000 0.994 41 T CA 0.265 62.183 62.100 -0.303 0.000 1.033 41 T CB 0.856 69.595 68.868 -0.215 0.000 1.342 41 T HN 2.512 nan 8.240 nan 0.000 0.538 42 G N -0.098 108.602 108.800 -0.166 0.000 2.569 42 G HA2 -0.154 3.809 3.960 0.005 0.000 0.259 42 G HA3 -0.154 3.809 3.960 0.005 0.000 0.259 42 G C -0.285 174.538 174.900 -0.129 0.000 1.263 42 G CA -0.268 44.753 45.100 -0.131 0.000 0.928 42 G HN 1.529 nan 8.290 nan 0.000 0.572 43 V N 0.593 120.437 119.914 -0.116 0.000 2.488 43 V HA 0.430 4.553 4.120 0.005 0.000 0.277 43 V C 0.805 176.809 176.094 -0.151 0.000 1.046 43 V CA -0.217 62.041 62.300 -0.071 0.000 0.986 43 V CB 1.115 32.937 31.823 -0.002 0.000 0.989 43 V HN 0.774 nan 8.190 nan 0.000 0.475 44 V N 6.369 126.225 119.914 -0.096 0.000 2.398 44 V HA 0.456 4.580 4.120 0.005 0.000 0.286 44 V C -0.117 175.947 176.094 -0.050 0.000 1.026 44 V CA -0.469 61.733 62.300 -0.162 0.000 0.868 44 V CB 1.787 33.539 31.823 -0.118 0.000 0.982 44 V HN 0.592 nan 8.190 nan 0.000 0.443 45 V N 6.611 126.484 119.914 -0.069 0.000 2.487 45 V HA 0.573 4.696 4.120 0.005 0.000 0.298 45 V C -0.213 175.803 176.094 -0.131 0.000 1.028 45 V CA -0.506 61.786 62.300 -0.013 0.000 0.860 45 V CB 1.727 33.610 31.823 0.101 0.000 0.991 45 V HN 0.822 nan 8.190 nan 0.000 0.427 46 I N 1.725 122.196 120.570 -0.164 0.000 2.603 46 I HA 0.815 4.988 4.170 0.005 0.000 0.300 46 I C 0.465 176.521 176.117 -0.103 0.000 1.017 46 I CA -0.461 60.672 61.300 -0.279 0.000 1.098 46 I CB 2.389 40.081 38.000 -0.513 0.000 1.279 46 I HN 0.652 nan 8.210 nan 0.000 0.437 47 T N 1.539 116.026 114.554 -0.112 0.000 2.868 47 T HA 0.301 4.654 4.350 0.005 0.000 0.292 47 T C 1.282 176.029 174.700 0.078 0.000 1.028 47 T CA -0.102 61.983 62.100 -0.024 0.000 1.059 47 T CB 1.323 70.178 68.868 -0.023 0.000 0.991 47 T HN 0.902 nan 8.240 nan 0.000 0.531 48 G N 1.362 110.275 108.800 0.190 0.000 2.442 48 G HA2 -0.227 3.736 3.960 0.005 0.000 0.219 48 G HA3 -0.227 3.736 3.960 0.005 0.000 0.219 48 G C 1.028 175.977 174.900 0.083 0.000 1.141 48 G CA 0.924 46.147 45.100 0.205 0.000 0.763 48 G HN 0.939 nan 8.290 nan 0.000 0.554 49 D N -0.252 120.192 120.400 0.073 0.000 2.336 49 D HA 0.054 4.698 4.640 0.005 0.000 0.229 49 D C 0.908 177.253 176.300 0.075 0.000 1.061 49 D CA 0.301 54.342 54.000 0.068 0.000 0.875 49 D CB -0.416 40.422 40.800 0.064 0.000 0.904 49 D HN 0.497 nan 8.370 nan 0.000 0.525 50 E N -1.606 118.623 120.200 0.048 0.000 3.370 50 E HA -0.289 4.064 4.350 0.005 0.000 0.291 50 E C 0.855 177.489 176.600 0.056 0.000 0.916 50 E CA 1.144 57.564 56.400 0.034 0.000 0.981 50 E CB -1.966 27.865 29.700 0.218 0.000 1.498 50 E HN 0.647 nan 8.360 nan 0.000 0.452 51 T N -2.691 111.897 114.554 0.056 0.000 2.951 51 T HA -0.080 4.273 4.350 0.005 0.000 0.268 51 T C 0.814 175.550 174.700 0.060 0.000 1.073 51 T CA 0.933 63.084 62.100 0.086 0.000 1.134 51 T CB 0.269 69.197 68.868 0.099 0.000 0.884 51 T HN 0.191 nan 8.240 nan 0.000 0.479 52 Q N -0.256 119.540 119.800 -0.007 0.000 2.421 52 Q HA 0.679 5.023 4.340 0.005 0.000 0.280 52 Q C -2.001 173.940 176.000 -0.099 0.000 1.085 52 Q CA -0.905 54.886 55.803 -0.021 0.000 0.807 52 Q CB 3.298 32.024 28.738 -0.021 0.000 1.405 52 Q HN 0.118 nan 8.270 nan 0.000 0.419 53 V N 2.016 121.927 119.914 -0.005 0.000 2.623 53 V HA 0.334 4.457 4.120 0.005 0.000 0.304 53 V C -1.541 174.669 176.094 0.193 0.000 1.054 53 V CA -0.831 61.443 62.300 -0.045 0.000 0.882 53 V CB 1.539 33.307 31.823 -0.093 0.000 1.002 53 V HN 0.703 nan 8.190 nan 0.000 0.424 54 Y N 4.556 124.811 120.300 -0.076 0.000 2.342 54 Y HA 0.866 5.416 4.550 -0.000 0.000 0.334 54 Y C -0.009 175.762 175.900 -0.216 0.000 1.067 54 Y CA 0.031 58.097 58.100 -0.056 0.000 1.128 54 Y CB 1.442 39.846 38.460 -0.093 0.000 1.200 54 Y HN 0.944 nan 8.280 nan 0.000 0.464 55 A N 4.835 127.003 122.820 -1.087 0.000 2.457 55 A HA 0.483 4.806 4.320 0.005 0.000 0.305 55 A C -1.901 175.101 177.584 -0.971 0.000 1.110 55 A CA -0.867 50.470 52.037 -1.166 0.000 0.616 55 A CB 0.322 18.582 19.000 -1.233 0.000 1.371 55 A HN 0.629 nan 8.150 nan 0.000 0.525 56 I N 1.237 121.391 120.570 -0.693 0.000 2.268 56 I HA 0.165 4.338 4.170 0.005 0.000 0.290 56 I C -0.989 174.929 176.117 -0.332 0.000 1.125 56 I CA 0.047 61.130 61.300 -0.362 0.000 1.236 56 I CB 0.005 37.888 38.000 -0.195 0.000 1.469 56 I HN 0.518 nan 8.210 nan 0.000 0.512 57 W N 5.482 126.671 121.300 -0.186 0.000 2.308 57 W HA 0.265 4.924 4.660 -0.002 0.000 0.324 57 W C -0.039 176.597 176.519 0.196 0.000 1.387 57 W CA -0.184 57.166 57.345 0.008 0.000 1.250 57 W CB 0.328 29.771 29.460 -0.029 0.000 1.257 57 W HN 0.077 nan 8.180 nan 0.000 0.554 58 V N 7.110 127.212 119.914 0.315 0.000 2.459 58 V HA 0.296 4.420 4.120 0.005 0.000 0.295 58 V C -2.161 173.974 176.094 0.069 0.000 1.029 58 V CA -2.580 59.732 62.300 0.020 0.000 0.874 58 V CB 1.434 33.055 31.823 -0.338 0.000 0.985 58 V HN 0.019 nan 8.190 nan 0.000 0.438 59 P HA 0.002 nan 4.420 nan 0.000 0.266 59 P C -1.062 176.056 177.300 -0.303 0.000 1.215 59 P CA 0.093 62.744 63.100 -0.749 0.000 0.763 59 P CB 0.617 31.878 31.700 -0.733 0.000 0.806 60 V N 0.608 120.382 119.914 -0.234 0.000 3.432 60 V HA 0.352 nan 4.120 nan 0.000 0.298 60 V C 0.860 176.919 176.094 -0.058 0.000 1.464 60 V CA -0.186 62.073 62.300 -0.068 0.000 1.046 60 V CB 0.079 31.942 31.823 0.067 0.000 0.887 60 V HN 0.680 8.672 8.190 -0.331 0.000 0.441 61 G N -0.329 108.399 108.800 -0.119 0.000 2.345 61 G HA2 0.224 4.187 3.960 0.005 0.000 0.285 61 G HA3 0.224 4.187 3.960 0.005 0.000 0.285 61 G C -1.454 173.396 174.900 -0.082 0.000 1.297 61 G CA -0.940 44.114 45.100 -0.076 0.000 0.875 61 G HN 0.105 nan 8.290 nan 0.000 0.506 62 L N 0.959 122.158 121.223 -0.041 0.000 2.452 62 L HA 0.543 4.887 4.340 0.005 0.000 0.267 62 L C 1.414 178.291 176.870 0.013 0.000 1.188 62 L CA -0.286 54.540 54.840 -0.023 0.000 0.821 62 L CB 0.954 43.003 42.059 -0.016 0.000 1.102 62 L HN 0.913 nan 8.230 nan 0.000 0.470 63 A N 3.783 126.623 122.820 0.033 0.000 2.445 63 A HA 0.463 4.787 4.320 0.005 0.000 0.242 63 A C -0.121 177.507 177.584 0.073 0.000 1.075 63 A CA 0.008 52.098 52.037 0.088 0.000 0.777 63 A CB -0.073 18.979 19.000 0.087 0.000 1.013 63 A HN 0.658 nan 8.150 nan 0.000 0.493 64 I N 3.669 124.311 120.570 0.120 0.000 2.623 64 I HA 0.226 4.399 4.170 0.005 0.000 0.275 64 I C -1.596 174.486 176.117 -0.058 0.000 1.108 64 I CA -1.488 59.819 61.300 0.012 0.000 1.120 64 I CB 1.897 39.886 38.000 -0.018 0.000 1.249 64 I HN 0.555 nan 8.210 nan 0.000 0.500 65 P HA -0.185 nan 4.420 nan 0.000 0.218 65 P C 0.874 178.087 177.300 -0.145 0.000 1.148 65 P CA 1.504 64.570 63.100 -0.056 0.000 0.822 65 P CB 0.405 32.088 31.700 -0.028 0.000 0.784 66 E N 0.009 120.097 120.200 -0.187 0.000 2.333 66 E HA -0.142 4.211 4.350 0.005 0.000 0.198 66 E C 1.534 177.927 176.600 -0.345 0.000 1.007 66 E CA 0.902 57.173 56.400 -0.215 0.000 0.845 66 E CB -0.935 28.656 29.700 -0.182 0.000 0.766 66 E HN 0.402 nan 8.360 nan 0.000 0.507 67 N N 0.211 118.536 118.700 -0.625 0.000 2.463 67 N HA -0.005 4.739 4.740 0.005 0.000 0.181 67 N C 0.090 175.248 175.510 -0.587 0.000 1.078 67 N CA 0.298 52.740 53.050 -1.013 0.000 0.902 67 N CB 0.286 37.241 38.487 -2.552 0.000 0.970 67 N HN 0.228 nan 8.380 nan 0.000 0.451 93 G N -0.102 108.803 108.800 0.174 0.000 2.516 93 G HA2 0.336 4.299 3.960 0.005 0.000 0.276 93 G HA3 0.336 4.299 3.960 0.005 0.000 0.276 93 G C -0.006 174.930 174.900 0.060 0.000 1.390 93 G CA 0.530 45.679 45.100 0.082 0.000 1.050 93 G HN 0.789 nan 8.290 nan 0.000 0.519 94 D N -2.007 118.406 120.400 0.021 0.000 2.525 94 D HA 0.032 4.675 4.640 0.005 0.000 0.231 94 D C 0.600 176.884 176.300 -0.026 0.000 1.216 94 D CA 0.276 54.274 54.000 -0.004 0.000 0.813 94 D CB 0.138 40.935 40.800 -0.006 0.000 1.108 94 D HN 0.416 nan 8.370 nan 0.000 0.524 95 T N -0.851 113.690 114.554 -0.022 0.000 2.902 95 T HA 0.634 4.987 4.350 0.005 0.000 0.283 95 T C -2.757 171.917 174.700 -0.043 0.000 1.009 95 T CA -1.721 60.352 62.100 -0.045 0.000 1.051 95 T CB 1.605 70.448 68.868 -0.041 0.000 0.999 95 T HN -0.236 nan 8.240 nan 0.000 0.474 96 P HA 0.283 nan 4.420 nan 0.000 0.266 96 P C -0.399 176.940 177.300 0.064 0.000 1.195 96 P CA -0.418 62.655 63.100 -0.045 0.000 0.768 96 P CB 0.199 31.822 31.700 -0.128 0.000 0.838 97 I N -0.443 120.187 120.570 0.100 0.000 2.603 97 I HA 0.632 4.806 4.170 0.005 0.000 0.300 97 I C -2.757 173.397 176.117 0.061 0.000 1.017 97 I CA -3.616 57.747 61.300 0.106 0.000 1.098 97 I CB 2.065 40.087 38.000 0.037 0.000 1.279 97 I HN 0.057 nan 8.210 nan 0.000 0.437 98 P HA 0.275 nan 4.420 nan 0.000 0.266 98 P C -0.085 176.947 177.300 -0.447 0.000 1.193 98 P CA 0.249 63.064 63.100 -0.476 0.000 0.770 98 P CB 0.673 32.171 31.700 -0.337 0.000 0.836 99 G N 0.634 109.020 108.800 -0.690 0.000 2.570 99 G HA2 0.602 4.565 3.960 0.005 0.000 0.310 99 G HA3 0.602 4.565 3.960 0.005 0.000 0.310 99 G C -2.212 172.140 174.900 -0.914 0.000 1.266 99 G CA -0.460 44.289 45.100 -0.584 0.000 0.825 99 G HN 0.338 nan 8.290 nan 0.000 0.483 100 Y N -0.980 119.228 120.300 -0.154 0.000 2.504 100 Y HA 0.548 5.102 4.550 0.006 0.000 0.344 100 Y C 0.193 176.049 175.900 -0.073 0.000 1.023 100 Y CA -0.791 57.232 58.100 -0.128 0.000 1.020 100 Y CB 2.083 40.451 38.460 -0.154 0.000 1.282 100 Y HN 0.423 nan 8.280 nan 0.000 0.454 101 I N 3.345 123.982 120.570 0.112 0.000 2.505 101 I HA -0.052 4.121 4.170 0.005 0.000 0.287 101 I C -0.421 175.779 176.117 0.138 0.000 1.104 101 I CA 0.017 61.379 61.300 0.104 0.000 1.387 101 I CB 0.060 38.115 38.000 0.091 0.000 1.404 101 I HN 0.522 nan 8.210 nan 0.000 0.528 102 Y N 8.161 128.458 120.300 -0.004 0.000 2.377 102 Y HA 0.378 4.930 4.550 0.004 0.000 0.330 102 Y C -0.099 175.848 175.900 0.078 0.000 1.108 102 Y CA -0.309 57.800 58.100 0.014 0.000 1.308 102 Y CB 0.487 38.954 38.460 0.011 0.000 1.216 102 Y HN 0.345 nan 8.280 nan 0.000 0.518 103 I N 6.975 127.243 120.570 -0.503 0.000 2.330 103 I HA 0.143 4.316 4.170 0.005 0.000 0.289 103 I C -0.296 175.388 176.117 -0.721 0.000 1.001 103 I CA -0.737 60.353 61.300 -0.348 0.000 1.193 103 I CB 0.867 38.875 38.000 0.013 0.000 1.345 103 I HN 0.608 nan 8.210 nan 0.000 0.461 104 N N 9.429 127.859 118.700 -0.451 0.000 2.411 104 N HA 0.174 4.917 4.740 0.005 0.000 0.259 104 N C -1.603 173.866 175.510 -0.069 0.000 1.103 104 N CA -1.796 51.100 53.050 -0.257 0.000 0.954 104 N CB 1.524 40.016 38.487 0.008 0.000 1.085 104 N HN 0.339 nan 8.380 nan 0.000 0.485 105 P HA -0.056 nan 4.420 nan 0.000 0.234 105 P C 0.561 177.912 177.300 0.085 0.000 1.167 105 P CA 0.856 64.023 63.100 0.112 0.000 0.763 105 P CB 0.398 32.271 31.700 0.287 0.000 0.835 106 L N 0.473 121.726 121.223 0.050 0.000 2.928 106 L HA 0.151 4.494 4.340 0.005 0.000 0.246 106 L C 1.287 178.185 176.870 0.046 0.000 1.239 106 L CA -0.055 54.812 54.840 0.045 0.000 1.035 106 L CB -0.317 41.751 42.059 0.015 0.000 1.360 106 L HN -0.089 nan 8.230 nan 0.000 0.529 107 D N -0.060 120.371 120.400 0.053 0.000 2.363 107 D HA -0.045 4.598 4.640 0.005 0.000 0.226 107 D C 1.555 177.892 176.300 0.061 0.000 1.020 107 D CA 0.685 54.715 54.000 0.049 0.000 0.892 107 D CB 0.077 40.902 40.800 0.042 0.000 0.900 107 D HN 0.218 nan 8.370 nan 0.000 0.531 108 G N 0.153 108.999 108.800 0.077 0.000 2.180 108 G HA2 -0.372 3.591 3.960 0.005 0.000 0.263 108 G HA3 -0.372 3.591 3.960 0.005 0.000 0.263 108 G C 1.089 176.047 174.900 0.097 0.000 0.989 108 G CA 1.180 46.327 45.100 0.078 0.000 0.692 108 G HN 0.630 nan 8.290 nan 0.000 0.526 109 T N -4.048 110.581 114.554 0.126 0.000 3.118 109 T HA 0.240 4.594 4.350 0.005 0.000 0.260 109 T C 0.761 175.602 174.700 0.236 0.000 1.139 109 T CA 1.380 63.567 62.100 0.144 0.000 1.085 109 T CB 0.226 69.169 68.868 0.125 0.000 0.934 109 T HN 0.993 nan 8.240 nan 0.000 0.518 110 Y N 2.369 122.710 120.300 0.069 0.000 2.529 110 Y HA 0.339 4.892 4.550 0.005 0.000 0.319 110 Y C -2.892 173.039 175.900 0.052 0.000 1.063 110 Y CA -3.321 54.815 58.100 0.061 0.000 1.178 110 Y CB 1.294 39.797 38.460 0.073 0.000 1.123 110 Y HN 0.011 nan 8.280 nan 0.000 0.625 111 P HA 0.095 nan 4.420 nan 0.000 0.263 111 P C -2.726 174.476 177.300 -0.163 0.000 1.195 111 P CA -0.688 62.372 63.100 -0.067 0.000 0.762 111 P CB 1.035 32.715 31.700 -0.034 0.000 0.799 112 P HA 0.049 nan 4.420 nan 0.000 0.274 112 P C 0.664 177.920 177.300 -0.074 0.000 1.237 112 P CA 0.534 63.575 63.100 -0.098 0.000 0.793 112 P CB 0.240 31.931 31.700 -0.014 0.000 0.977 113 G N -0.279 108.481 108.800 -0.066 0.000 2.212 113 G HA2 -0.126 3.837 3.960 0.005 0.000 0.255 113 G HA3 -0.126 3.837 3.960 0.005 0.000 0.255 113 G C 0.113 174.981 174.900 -0.053 0.000 1.062 113 G CA 0.354 45.428 45.100 -0.044 0.000 0.815 113 G HN 0.959 nan 8.290 nan 0.000 0.497 114 T N -4.759 109.747 114.554 -0.081 0.000 2.812 114 T HA 0.685 5.038 4.350 0.005 0.000 0.294 114 T C 0.728 175.383 174.700 -0.074 0.000 1.159 114 T CA 0.252 62.308 62.100 -0.074 0.000 1.008 114 T CB 1.963 70.776 68.868 -0.092 0.000 1.289 114 T HN 0.008 nan 8.240 nan 0.000 0.514 115 E N -0.184 119.984 120.200 -0.052 0.000 2.072 115 E HA -0.173 4.180 4.350 0.005 0.000 0.191 115 E C 2.027 178.598 176.600 -0.049 0.000 0.985 115 E CA 1.171 57.549 56.400 -0.037 0.000 0.801 115 E CB 0.014 29.703 29.700 -0.020 0.000 0.750 115 E HN 0.693 nan 8.360 nan 0.000 0.452 116 Q N 0.500 120.258 119.800 -0.070 0.000 1.967 116 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 116 Q C 0.502 176.361 176.000 -0.235 0.000 0.985 116 Q CA 1.293 57.051 55.803 -0.076 0.000 0.839 116 Q CB 0.087 28.782 28.738 -0.071 0.000 0.906 116 Q HN -0.011 nan 8.270 nan 0.000 0.423 117 N N 0.337 118.763 118.700 -0.458 0.000 2.800 117 N HA 0.170 4.913 4.740 0.005 0.000 0.240 117 N C -2.270 173.086 175.510 -0.256 0.000 1.096 117 N CA -2.131 50.553 53.050 -0.609 0.000 0.877 117 N CB 1.579 39.380 38.487 -1.144 0.000 1.138 117 N HN 0.090 nan 8.380 nan 0.000 0.509 118 P HA -0.034 nan 4.420 nan 0.000 0.230 118 P C 0.217 177.503 177.300 -0.023 0.000 1.158 118 P CA 0.250 63.318 63.100 -0.053 0.000 0.769 118 P CB 0.073 31.763 31.700 -0.017 0.000 0.807 119 A N 1.347 124.158 122.820 -0.016 0.000 2.583 119 A HA -0.051 4.272 4.320 0.005 0.000 0.231 119 A C 0.601 178.196 177.584 0.019 0.000 1.065 119 A CA 0.052 52.108 52.037 0.032 0.000 0.760 119 A CB -0.801 18.244 19.000 0.075 0.000 1.001 119 A HN 0.200 nan 8.150 nan 0.000 0.509 120 N N 2.017 120.738 118.700 0.034 0.000 2.440 120 N HA 0.116 4.859 4.740 0.005 0.000 0.265 120 N C -1.143 174.382 175.510 0.025 0.000 1.239 120 N CA -1.243 51.822 53.050 0.025 0.000 0.909 120 N CB 0.715 39.220 38.487 0.030 0.000 1.066 120 N HN 0.322 nan 8.380 nan 0.000 0.474 121 P HA -0.084 nan 4.420 nan 0.000 0.226 121 P C -0.607 176.703 177.300 0.016 0.000 1.153 121 P CA 0.638 63.745 63.100 0.011 0.000 0.777 121 P CB 0.194 31.893 31.700 -0.001 0.000 0.794 122 N N 2.260 120.968 118.700 0.015 0.000 2.458 122 N HA 0.159 4.902 4.740 0.005 0.000 0.270 122 N C -2.139 173.385 175.510 0.023 0.000 1.102 122 N CA -1.062 51.995 53.050 0.012 0.000 0.967 122 N CB 0.608 39.098 38.487 0.004 0.000 1.078 122 N HN 0.231 nan 8.380 nan 0.000 0.471 123 P HA 0.098 nan 4.420 nan 0.000 0.278 123 P C -0.466 176.857 177.300 0.038 0.000 1.238 123 P CA -0.372 62.752 63.100 0.039 0.000 0.794 123 P CB 0.939 32.651 31.700 0.020 0.000 0.955 124 S N 2.656 118.401 115.700 0.075 0.000 2.651 124 S HA 0.535 5.008 4.470 0.005 0.000 0.291 124 S C -0.173 174.474 174.600 0.078 0.000 1.141 124 S CA -0.847 57.386 58.200 0.055 0.000 1.027 124 S CB 0.690 63.925 63.200 0.058 0.000 1.043 124 S HN 0.257 nan 8.310 nan 0.000 0.530 125 L N 2.645 123.875 121.223 0.012 0.000 2.301 125 L HA 0.474 4.817 4.340 0.005 0.000 0.278 125 L C -0.093 176.841 176.870 0.107 0.000 1.022 125 L CA -0.134 54.713 54.840 0.011 0.000 0.854 125 L CB 0.661 42.555 42.059 -0.275 0.000 1.226 125 L HN 0.781 nan 8.230 nan 0.000 0.429 126 E N 2.704 123.041 120.200 0.228 0.000 2.259 126 E HA 0.130 4.483 4.350 0.005 0.000 0.281 126 E C 0.773 177.576 176.600 0.338 0.000 1.027 126 E CA -0.372 56.161 56.400 0.221 0.000 0.838 126 E CB 1.769 31.550 29.700 0.136 0.000 1.066 126 E HN 0.366 nan 8.360 nan 0.000 0.401 127 E N 0.943 121.310 120.200 0.278 0.000 2.209 127 E HA -0.099 4.254 4.350 0.005 0.000 0.196 127 E C 0.533 177.279 176.600 0.242 0.000 0.993 127 E CA 0.872 57.409 56.400 0.228 0.000 0.819 127 E CB 0.139 29.929 29.700 0.151 0.000 0.745 127 E HN 0.482 nan 8.360 nan 0.000 0.477 128 S N -0.690 115.123 115.700 0.189 0.000 2.596 128 S HA 0.292 4.765 4.470 0.005 0.000 0.270 128 S C -0.523 173.977 174.600 -0.166 0.000 1.155 128 S CA -1.003 57.208 58.200 0.017 0.000 0.827 128 S CB 1.680 64.880 63.200 0.000 0.000 1.130 128 S HN 0.038 nan 8.310 nan 0.000 0.467 129 H N 2.499 121.311 119.070 -0.431 0.000 2.928 129 H HA 0.263 4.822 4.556 0.005 0.000 0.338 129 H C -1.973 173.172 175.328 -0.306 0.000 1.047 129 H CA -0.201 55.624 56.048 -0.370 0.000 1.435 129 H CB 0.338 29.827 29.762 -0.455 0.000 1.428 129 H HN 0.492 nan 8.280 nan 0.000 0.590 130 P HA 0.010 nan 4.420 nan 0.000 0.269 130 P C 0.182 177.366 177.300 -0.193 0.000 1.217 130 P CA -0.089 62.858 63.100 -0.254 0.000 0.783 130 P CB 1.018 32.480 31.700 -0.397 0.000 0.898 131 L N 1.695 122.820 121.223 -0.163 0.000 2.453 131 L HA 0.187 4.530 4.340 0.005 0.000 0.261 131 L C 1.217 178.021 176.870 -0.110 0.000 1.179 131 L CA -0.338 54.395 54.840 -0.178 0.000 0.813 131 L CB -0.270 41.675 42.059 -0.190 0.000 1.110 131 L HN 0.487 nan 8.230 nan 0.000 0.466 132 N N -0.516 118.128 118.700 -0.095 0.000 2.747 132 N HA -0.150 4.593 4.740 0.005 0.000 0.249 132 N C 0.016 175.544 175.510 0.030 0.000 1.107 132 N CA 1.055 54.096 53.050 -0.014 0.000 0.707 132 N CB -1.453 37.065 38.487 0.051 0.000 1.054 132 N HN 0.930 nan 8.380 nan 0.000 0.555 133 T N -1.445 113.097 114.554 -0.019 0.000 2.816 133 T HA 0.675 5.028 4.350 0.005 0.000 0.282 133 T C 0.157 174.914 174.700 0.095 0.000 0.993 133 T CA -0.663 61.440 62.100 0.005 0.000 0.994 133 T CB 1.285 70.110 68.868 -0.071 0.000 1.025 133 T HN 0.255 nan 8.240 nan 0.000 0.529 134 F N -0.843 119.099 119.950 -0.013 0.000 2.588 134 F HA 0.738 5.268 4.527 0.005 0.000 0.310 134 F C -0.917 174.936 175.800 0.089 0.000 1.082 134 F CA -1.825 56.169 58.000 -0.010 0.000 0.929 134 F CB 1.495 40.462 39.000 -0.055 0.000 1.254 134 F HN 0.291 nan 8.300 nan 0.000 0.455 135 M N 3.742 123.488 119.600 0.244 0.000 2.144 135 M HA 0.360 4.843 4.480 0.005 0.000 0.356 135 M C -1.485 175.058 176.300 0.404 0.000 1.217 135 M CA -0.450 54.975 55.300 0.209 0.000 1.087 135 M CB 0.723 33.392 32.600 0.115 0.000 1.609 135 M HN 0.780 nan 8.290 nan 0.000 0.467 136 F N 4.016 124.119 119.950 0.255 0.000 2.659 136 F HA 0.315 4.846 4.527 0.005 0.000 0.342 136 F C -0.032 175.934 175.800 0.275 0.000 1.168 136 F CA -0.342 57.812 58.000 0.257 0.000 1.003 136 F CB 0.757 39.848 39.000 0.152 0.000 1.267 136 F HN 0.812 nan 8.300 nan 0.000 0.463 137 Q N 4.065 123.673 119.800 -0.321 0.000 2.487 137 Q HA -0.210 4.134 4.340 0.005 0.000 0.279 137 Q C 1.098 177.175 176.000 0.129 0.000 1.228 137 Q CA 1.004 56.691 55.803 -0.192 0.000 0.873 137 Q CB -1.854 26.722 28.738 -0.270 0.000 1.260 137 Q HN 1.557 nan 8.270 nan 0.000 0.471 138 G N -0.929 107.934 108.800 0.106 0.000 2.184 138 G HA2 -0.298 3.665 3.960 0.005 0.000 0.264 138 G HA3 -0.298 3.665 3.960 0.005 0.000 0.264 138 G C -0.016 174.928 174.900 0.073 0.000 0.975 138 G CA 0.319 45.492 45.100 0.123 0.000 0.642 138 G HN 0.365 nan 8.290 nan 0.000 0.536 139 N N -0.058 118.693 118.700 0.085 0.000 2.456 139 N HA 0.523 5.266 4.740 0.005 0.000 0.296 139 N C -0.145 175.178 175.510 -0.311 0.000 1.102 139 N CA -0.507 52.455 53.050 -0.146 0.000 0.924 139 N CB 1.360 39.726 38.487 -0.202 0.000 1.186 139 N HN 0.383 nan 8.380 nan 0.000 0.492 140 R N 1.890 122.086 120.500 -0.508 0.000 2.265 140 R HA 0.389 4.733 4.340 0.005 0.000 0.328 140 R C -1.129 174.779 176.300 -0.653 0.000 0.969 140 R CA -0.344 55.504 56.100 -0.419 0.000 0.832 140 R CB 0.336 30.500 30.300 -0.227 0.000 1.139 140 R HN 0.367 nan 8.270 nan 0.000 0.457 141 F N 2.313 121.939 119.950 -0.540 0.000 2.507 141 F HA 0.527 5.057 4.527 0.005 0.000 0.327 141 F C 0.451 175.962 175.800 -0.481 0.000 1.068 141 F CA -0.860 56.760 58.000 -0.633 0.000 0.965 141 F CB 1.623 39.886 39.000 -1.228 0.000 1.192 141 F HN 0.257 nan 8.300 nan 0.000 0.476 142 R N 1.907 122.410 120.500 0.006 0.000 2.534 142 R HA 0.427 4.770 4.340 0.005 0.000 0.301 142 R C -1.601 174.707 176.300 0.014 0.000 0.961 142 R CA -0.731 55.372 56.100 0.004 0.000 0.871 142 R CB 1.379 31.649 30.300 -0.050 0.000 1.170 142 R HN 0.731 nan 8.270 nan 0.000 0.446 143 N N 2.969 121.691 118.700 0.037 0.000 2.479 143 N HA 0.239 4.982 4.740 0.005 0.000 0.261 143 N C -1.452 174.076 175.510 0.030 0.000 0.979 143 N CA -0.548 52.491 53.050 -0.017 0.000 0.930 143 N CB 1.084 39.530 38.487 -0.068 0.000 1.172 143 N HN 0.517 nan 8.380 nan 0.000 0.499 144 R N 2.925 123.453 120.500 0.046 0.000 2.332 144 R HA 0.225 4.569 4.340 0.005 0.000 0.306 144 R C -0.319 176.059 176.300 0.129 0.000 1.117 144 R CA -0.341 55.808 56.100 0.082 0.000 1.108 144 R CB 0.490 30.827 30.300 0.062 0.000 1.126 144 R HN 0.663 nan 8.270 nan 0.000 0.548 145 Q N 0.693 120.602 119.800 0.182 0.000 2.457 145 Q HA -0.278 4.066 4.340 0.005 0.000 0.283 145 Q C 0.683 176.859 176.000 0.294 0.000 1.234 145 Q CA 0.837 56.783 55.803 0.239 0.000 0.877 145 Q CB -1.206 27.638 28.738 0.176 0.000 1.250 145 Q HN 1.160 nan 8.270 nan 0.000 0.481 146 G N -2.013 106.979 108.800 0.320 0.000 2.213 146 G HA2 -0.195 3.768 3.960 0.005 0.000 0.226 146 G HA3 -0.195 3.768 3.960 0.005 0.000 0.226 146 G C 0.131 175.196 174.900 0.275 0.000 0.992 146 G CA -0.082 45.256 45.100 0.396 0.000 0.632 146 G HN 1.076 nan 8.290 nan 0.000 0.511 147 A N 1.021 123.954 122.820 0.187 0.000 2.252 147 A HA 0.769 5.092 4.320 0.005 0.000 0.309 147 A C 0.194 177.827 177.584 0.081 0.000 1.285 147 A CA -0.298 51.861 52.037 0.203 0.000 0.900 147 A CB 0.343 19.439 19.000 0.159 0.000 1.157 147 A HN 0.705 nan 8.150 nan 0.000 0.536 148 L N 3.113 124.369 121.223 0.055 0.000 2.289 148 L HA 0.565 4.908 4.340 0.005 0.000 0.285 148 L C 0.544 177.443 176.870 0.049 0.000 1.049 148 L CA -0.390 54.383 54.840 -0.111 0.000 0.804 148 L CB 1.704 43.460 42.059 -0.505 0.000 1.195 148 L HN 0.831 nan 8.230 nan 0.000 0.428 149 T N -0.021 114.591 114.554 0.097 0.000 2.916 149 T HA 0.703 5.056 4.350 0.005 0.000 0.292 149 T C -0.700 174.100 174.700 0.166 0.000 1.055 149 T CA -0.841 61.354 62.100 0.158 0.000 1.009 149 T CB 2.452 71.446 68.868 0.210 0.000 1.118 149 T HN 0.311 nan 8.240 nan 0.000 0.497 150 V N 1.865 121.792 119.914 0.021 0.000 2.789 150 V HA 0.523 4.646 4.120 0.005 0.000 0.311 150 V C -1.488 174.300 176.094 -0.510 0.000 1.073 150 V CA -1.196 60.914 62.300 -0.317 0.000 0.921 150 V CB 1.735 33.276 31.823 -0.470 0.000 1.009 150 V HN 0.957 nan 8.190 nan 0.000 0.426 151 Y N 5.022 124.750 120.300 -0.954 0.000 2.677 151 Y HA 0.317 4.870 4.550 0.006 0.000 0.335 151 Y C 1.127 176.721 175.900 -0.509 0.000 1.162 151 Y CA 0.718 58.200 58.100 -1.030 0.000 1.483 151 Y CB 0.725 38.736 38.460 -0.748 0.000 1.209 151 Y HN 0.767 nan 8.280 nan 0.000 0.528 152 T N 3.473 117.548 114.554 -0.798 0.000 3.316 152 T HA 0.595 4.948 4.350 0.005 0.000 0.253 152 T C 0.416 174.714 174.700 -0.670 0.000 0.995 152 T CA -0.086 61.634 62.100 -0.633 0.000 1.031 152 T CB -0.744 67.929 68.868 -0.325 0.000 1.125 152 T HN 1.309 nan 8.240 nan 0.000 0.539 153 G N 1.751 109.817 108.800 -1.224 0.000 2.746 153 G HA2 0.071 4.034 3.960 0.005 0.000 0.685 153 G HA3 0.071 4.034 3.960 0.005 0.000 0.685 153 G C -0.223 174.566 174.900 -0.186 0.000 1.350 153 G CA -0.572 44.154 45.100 -0.622 0.000 0.837 153 G HN 1.222 nan 8.290 nan 0.000 0.564 154 T N -2.878 111.658 114.554 -0.029 0.000 2.902 154 T HA 0.740 5.093 4.350 0.005 0.000 0.280 154 T C 0.062 174.717 174.700 -0.074 0.000 0.992 154 T CA -0.047 62.015 62.100 -0.063 0.000 1.015 154 T CB 2.085 70.876 68.868 -0.127 0.000 1.044 154 T HN 2.202 nan 8.240 nan 0.000 0.520 155 V N 2.293 122.168 119.914 -0.066 0.000 2.498 155 V HA 0.515 4.639 4.120 0.005 0.000 0.283 155 V C -0.238 175.869 176.094 0.022 0.000 1.015 155 V CA -0.330 61.968 62.300 -0.004 0.000 0.867 155 V CB 1.393 33.239 31.823 0.038 0.000 1.025 155 V HN 1.275 nan 8.190 nan 0.000 0.441 156 T N 3.245 117.780 114.554 -0.031 0.000 3.281 156 T HA 0.476 4.829 4.350 0.005 0.000 0.359 156 T C -0.223 174.472 174.700 -0.008 0.000 1.459 156 T CA -0.501 61.567 62.100 -0.053 0.000 1.114 156 T CB 0.606 69.422 68.868 -0.087 0.000 1.162 156 T HN 0.617 nan 8.240 nan 0.000 0.665 157 Q N 2.252 122.085 119.800 0.054 0.000 2.626 157 Q HA 0.511 4.854 4.340 0.005 0.000 0.239 157 Q C 0.316 176.351 176.000 0.059 0.000 1.101 157 Q CA -0.263 55.570 55.803 0.050 0.000 0.918 157 Q CB 1.360 30.134 28.738 0.060 0.000 1.151 157 Q HN 0.914 nan 8.270 nan 0.000 0.531 158 G N -0.537 108.272 108.800 0.015 0.000 3.183 158 G HA2 0.617 4.580 3.960 0.005 0.000 0.247 158 G HA3 0.617 4.580 3.960 0.005 0.000 0.247 158 G C 0.081 174.979 174.900 -0.004 0.000 1.211 158 G CA -0.028 45.076 45.100 0.007 0.000 0.835 158 G HN 0.277 nan 8.290 nan 0.000 0.604 159 T N -1.287 113.261 114.554 -0.010 0.000 3.631 159 T HA 0.245 4.598 4.350 0.005 0.000 0.264 159 T C -1.086 173.605 174.700 -0.015 0.000 0.974 159 T CA 0.591 62.685 62.100 -0.010 0.000 1.143 159 T CB 0.535 69.401 68.868 -0.004 0.000 1.149 159 T HN 0.534 nan 8.240 nan 0.000 0.410 160 D N 1.428 121.819 120.400 -0.014 0.000 2.365 160 D HA 0.469 5.112 4.640 0.005 0.000 0.235 160 D C -1.980 174.310 176.300 -0.016 0.000 1.368 160 D CA -0.974 53.017 54.000 -0.015 0.000 1.001 160 D CB 1.478 42.272 40.800 -0.011 0.000 1.364 160 D HN -0.031 nan 8.370 nan 0.000 0.577 161 P HA 0.033 nan 4.420 nan 0.000 0.199 161 P C 0.718 177.994 177.300 -0.039 0.000 1.146 161 P CA 1.538 64.619 63.100 -0.031 0.000 0.905 161 P CB 0.274 31.952 31.700 -0.038 0.000 0.737 162 V N -7.787 112.092 119.914 -0.058 0.000 3.506 162 V HA 0.210 4.333 4.120 0.005 0.000 0.192 162 V C -0.687 175.337 176.094 -0.116 0.000 1.522 162 V CA -0.451 61.808 62.300 -0.069 0.000 1.124 162 V CB -0.668 31.112 31.823 -0.071 0.000 1.112 162 V HN 0.155 nan 8.190 nan 0.000 0.532 163 K N 1.697 121.993 120.400 -0.174 0.000 6.692 163 K HA -0.096 4.228 4.320 0.005 0.000 0.775 163 K C -0.509 175.793 176.600 -0.497 0.000 2.128 163 K CA 0.892 56.975 56.287 -0.340 0.000 1.684 163 K CB -1.263 31.024 32.500 -0.355 0.000 1.997 163 K HN 0.671 nan 8.250 nan 0.000 0.306 164 T N 3.712 117.980 114.554 -0.477 0.000 2.733 164 T HA 0.416 4.769 4.350 0.005 0.000 0.294 164 T C -0.518 173.793 174.700 -0.649 0.000 0.956 164 T CA -0.402 61.407 62.100 -0.486 0.000 0.987 164 T CB 0.137 68.782 68.868 -0.372 0.000 0.920 164 T HN 0.210 nan 8.240 nan 0.000 0.470 165 Y N 1.566 121.675 120.300 -0.318 0.000 2.361 165 Y HA 0.449 5.002 4.550 0.005 0.000 0.332 165 Y C -0.306 175.362 175.900 -0.387 0.000 1.101 165 Y CA -1.432 56.517 58.100 -0.251 0.000 1.137 165 Y CB 0.953 39.355 38.460 -0.096 0.000 1.207 165 Y HN 0.571 nan 8.280 nan 0.000 0.463 166 Y N 1.534 121.932 120.300 0.165 0.000 2.417 166 Y HA 0.247 4.800 4.550 0.005 0.000 0.336 166 Y C 0.256 176.325 175.900 0.281 0.000 0.961 166 Y CA -0.919 57.272 58.100 0.151 0.000 1.215 166 Y CB 0.892 39.226 38.460 -0.210 0.000 1.120 166 Y HN 0.492 nan 8.280 nan 0.000 0.499 167 Q N 3.135 123.106 119.800 0.287 0.000 2.296 167 Q HA 0.175 4.518 4.340 0.005 0.000 0.262 167 Q C -1.696 174.375 176.000 0.118 0.000 0.981 167 Q CA -0.227 55.677 55.803 0.168 0.000 0.905 167 Q CB 0.519 29.261 28.738 0.006 0.000 1.186 167 Q HN 0.666 nan 8.270 nan 0.000 0.399 168 Y N 2.372 122.726 120.300 0.089 0.000 2.328 168 Y HA 0.279 4.833 4.550 0.006 0.000 0.333 168 Y C -0.167 175.744 175.900 0.019 0.000 0.958 168 Y CA -0.479 57.661 58.100 0.067 0.000 1.167 168 Y CB 2.082 40.584 38.460 0.072 0.000 1.151 168 Y HN 0.501 nan 8.280 nan 0.000 0.470 169 T N 6.761 121.330 114.554 0.024 0.000 2.875 169 T HA 0.325 4.678 4.350 0.005 0.000 0.284 169 T C -2.664 172.071 174.700 0.058 0.000 0.995 169 T CA -1.682 60.431 62.100 0.022 0.000 1.060 169 T CB 1.181 70.027 68.868 -0.038 0.000 0.967 169 T HN 0.291 nan 8.240 nan 0.000 0.476 170 P HA 0.136 nan 4.420 nan 0.000 0.271 170 P C -0.371 177.002 177.300 0.122 0.000 1.216 170 P CA -0.306 62.858 63.100 0.107 0.000 0.771 170 P CB 0.473 32.230 31.700 0.095 0.000 0.864 171 V N 3.604 123.616 119.914 0.164 0.000 2.529 171 V HA -0.001 4.122 4.120 0.005 0.000 0.292 171 V C 1.606 177.876 176.094 0.294 0.000 1.028 171 V CA 0.939 63.350 62.300 0.185 0.000 1.074 171 V CB 0.209 32.072 31.823 0.067 0.000 0.958 171 V HN 0.755 nan 8.190 nan 0.000 0.481 172 S N 1.667 117.499 115.700 0.221 0.000 2.664 172 S HA 0.194 4.667 4.470 0.005 0.000 0.245 172 S C 0.416 175.168 174.600 0.253 0.000 1.019 172 S CA -0.163 58.173 58.200 0.228 0.000 0.996 172 S CB 0.468 63.742 63.200 0.123 0.000 0.878 172 S HN 0.627 nan 8.310 nan 0.000 0.493 173 S N 1.293 117.146 115.700 0.256 0.000 2.429 173 S HA 0.468 4.941 4.470 0.005 0.000 0.302 173 S C 0.869 175.578 174.600 0.182 0.000 1.115 173 S CA -0.605 57.702 58.200 0.178 0.000 1.095 173 S CB 1.367 64.620 63.200 0.088 0.000 0.987 173 S HN 0.287 nan 8.310 nan 0.000 0.474 174 K N 5.114 125.596 120.400 0.138 0.000 2.097 174 K HA 0.096 4.420 4.320 0.005 0.000 0.206 174 K C 1.996 178.570 176.600 -0.043 0.000 1.049 174 K CA 1.950 58.234 56.287 -0.006 0.000 0.933 174 K CB -0.795 31.739 32.500 0.058 0.000 0.717 174 K HN 0.694 nan 8.250 nan 0.000 0.442 175 A N 0.396 123.224 122.820 0.013 0.000 1.908 175 A HA -0.175 4.149 4.320 0.005 0.000 0.218 175 A C 2.194 179.763 177.584 -0.025 0.000 1.181 175 A CA 2.053 54.099 52.037 0.016 0.000 0.627 175 A CB -0.598 18.433 19.000 0.052 0.000 0.818 175 A HN 0.454 nan 8.150 nan 0.000 0.445 176 M N -1.735 117.831 119.600 -0.057 0.000 2.117 176 M HA -0.086 4.397 4.480 0.005 0.000 0.262 176 M C 1.787 177.901 176.300 -0.309 0.000 1.065 176 M CA 1.609 56.810 55.300 -0.165 0.000 1.114 176 M CB -0.720 31.734 32.600 -0.243 0.000 1.361 176 M HN 0.418 nan 8.290 nan 0.000 0.408 177 Y N 0.326 120.358 120.300 -0.447 0.000 2.373 177 Y HA -0.160 4.393 4.550 0.005 0.000 0.293 177 Y C 2.099 177.433 175.900 -0.944 0.000 1.129 177 Y CA 1.480 59.012 58.100 -0.948 0.000 1.226 177 Y CB -0.452 37.100 38.460 -1.513 0.000 1.000 177 Y HN 0.297 nan 8.280 nan 0.000 0.549 178 D N -0.588 119.643 120.400 -0.282 0.000 2.144 178 D HA -0.128 4.516 4.640 0.005 0.000 0.200 178 D C 2.241 178.524 176.300 -0.028 0.000 0.978 178 D CA 1.261 55.271 54.000 0.016 0.000 0.833 178 D CB -0.331 40.503 40.800 0.057 0.000 0.961 178 D HN 0.330 nan 8.370 nan 0.000 0.470 179 A N 0.256 123.003 122.820 -0.122 0.000 1.873 179 A HA -0.202 4.121 4.320 0.005 0.000 0.215 179 A C 2.187 179.595 177.584 -0.294 0.000 1.186 179 A CA 1.146 53.019 52.037 -0.273 0.000 0.616 179 A CB -1.019 17.785 19.000 -0.326 0.000 0.823 179 A HN 0.303 nan 8.150 nan 0.000 0.442 180 Y N -0.400 119.765 120.300 -0.225 0.000 2.097 180 Y HA -0.259 4.294 4.550 0.005 0.000 0.282 180 Y C 2.201 178.138 175.900 0.062 0.000 1.152 180 Y CA 1.927 60.000 58.100 -0.046 0.000 1.136 180 Y CB -0.454 37.904 38.460 -0.171 0.000 0.975 180 Y HN 0.459 nan 8.280 nan 0.000 0.498 181 W N 0.831 122.119 121.300 -0.020 0.000 2.374 181 W HA -0.172 4.491 4.660 0.005 0.000 0.288 181 W C 2.084 178.503 176.519 -0.167 0.000 1.218 181 W CA 1.360 58.641 57.345 -0.107 0.000 1.245 181 W CB -1.387 28.094 29.460 0.036 0.000 1.126 181 W HN 0.302 nan 8.180 nan 0.000 0.545 182 N N -0.239 118.483 118.700 0.036 0.000 2.434 182 N HA 0.032 4.775 4.740 0.005 0.000 0.196 182 N C 1.316 176.729 175.510 -0.161 0.000 1.183 182 N CA 0.903 53.912 53.050 -0.069 0.000 0.849 182 N CB -0.102 38.320 38.487 -0.108 0.000 0.992 182 N HN 0.121 nan 8.380 nan 0.000 0.460 183 G N 1.677 110.364 108.800 -0.187 0.000 2.160 183 G HA2 -0.290 3.673 3.960 0.005 0.000 0.251 183 G HA3 -0.290 3.673 3.960 0.005 0.000 0.251 183 G C 0.745 175.488 174.900 -0.262 0.000 1.008 183 G CA 0.361 45.348 45.100 -0.187 0.000 0.724 183 G HN 0.444 nan 8.290 nan 0.000 0.514 184 K N -1.028 119.086 120.400 -0.477 0.000 2.504 184 K HA 0.193 4.516 4.320 0.005 0.000 0.195 184 K C 0.818 176.988 176.600 -0.716 0.000 1.036 184 K CA 0.727 56.572 56.287 -0.736 0.000 0.984 184 K CB 0.002 31.764 32.500 -1.230 0.000 0.788 184 K HN 0.433 nan 8.250 nan 0.000 0.488 185 F N 0.689 120.529 119.950 -0.184 0.000 2.698 185 F HA 0.206 4.736 4.527 0.005 0.000 0.304 185 F C 1.429 177.140 175.800 -0.149 0.000 1.108 185 F CA -0.868 56.980 58.000 -0.254 0.000 1.263 185 F CB 0.066 38.793 39.000 -0.455 0.000 1.013 185 F HN -0.075 nan 8.300 nan 0.000 0.532 186 R N 0.517 121.089 120.500 0.120 0.000 2.139 186 R HA -0.188 4.155 4.340 0.005 0.000 0.243 186 R C 1.214 177.655 176.300 0.235 0.000 1.145 186 R CA 2.082 58.341 56.100 0.264 0.000 0.976 186 R CB -0.974 29.378 30.300 0.086 0.000 0.866 186 R HN 0.295 nan 8.270 nan 0.000 0.449 187 D N 1.430 121.911 120.400 0.135 0.000 2.312 187 D HA -0.093 4.550 4.640 0.005 0.000 0.211 187 D C 1.721 178.149 176.300 0.214 0.000 0.964 187 D CA 1.274 55.370 54.000 0.159 0.000 0.877 187 D CB 0.203 41.069 40.800 0.111 0.000 0.924 187 D HN 0.417 nan 8.370 nan 0.000 0.515 188 V N -4.161 115.779 119.914 0.043 0.000 3.426 188 V HA 0.558 4.681 4.120 0.005 0.000 0.279 188 V C 1.876 177.813 176.094 -0.262 0.000 1.544 188 V CA 0.203 62.444 62.300 -0.098 0.000 1.017 188 V CB 0.076 31.775 31.823 -0.206 0.000 0.821 188 V HN 0.156 nan 8.190 nan 0.000 0.432 189 A N -0.191 122.314 122.820 -0.524 0.000 2.251 189 A HA 0.487 4.810 4.320 0.005 0.000 0.209 189 A C 0.947 178.088 177.584 -0.739 0.000 1.187 189 A CA 0.640 52.228 52.037 -0.748 0.000 0.823 189 A CB -0.572 17.869 19.000 -0.932 0.000 0.846 189 A HN 0.600 nan 8.150 nan 0.000 0.486 190 F N -0.582 119.460 119.950 0.153 0.000 2.841 190 F HA 0.308 4.838 4.527 0.005 0.000 0.358 190 F C 0.158 175.979 175.800 0.036 0.000 1.261 190 F CA -0.865 57.194 58.000 0.097 0.000 1.233 190 F CB -0.183 38.835 39.000 0.030 0.000 1.008 190 F HN 0.093 nan 8.300 nan 0.000 0.507 191 H N -0.002 119.135 119.070 0.111 0.000 2.481 191 H HA 0.640 5.199 4.556 0.005 0.000 0.339 191 H C 0.346 175.721 175.328 0.080 0.000 1.131 191 H CA -0.548 55.555 56.048 0.092 0.000 1.301 191 H CB 1.302 31.098 29.762 0.058 0.000 1.476 191 H HN 0.204 nan 8.280 nan 0.000 0.529 192 S N 0.799 116.597 115.700 0.163 0.000 2.632 192 S HA 0.878 5.352 4.470 0.005 0.000 0.289 192 S C 0.130 174.799 174.600 0.116 0.000 1.115 192 S CA -0.251 58.019 58.200 0.118 0.000 0.889 192 S CB 2.329 65.582 63.200 0.089 0.000 1.116 192 S HN 1.204 nan 8.310 nan 0.000 0.486 193 G N 0.076 108.938 108.800 0.104 0.000 2.384 193 G HA2 0.156 4.119 3.960 0.005 0.000 0.668 193 G HA3 0.156 4.119 3.960 0.005 0.000 0.668 193 G C -1.224 173.759 174.900 0.138 0.000 1.280 193 G CA -0.661 44.514 45.100 0.125 0.000 0.992 193 G HN 1.348 nan 8.290 nan 0.000 0.512 194 F N 2.376 122.347 119.950 0.034 0.000 2.451 194 F HA 0.604 5.134 4.527 0.006 0.000 0.356 194 F C 0.262 176.073 175.800 0.019 0.000 1.178 194 F CA -0.856 57.157 58.000 0.021 0.000 1.210 194 F CB -0.130 38.879 39.000 0.015 0.000 1.504 194 F HN 0.374 nan 8.300 nan 0.000 0.598 195 N N 4.406 122.908 118.700 -0.329 0.000 2.573 195 N HA 0.166 4.909 4.740 0.005 0.000 0.262 195 N C 0.211 175.505 175.510 -0.360 0.000 1.029 195 N CA -0.525 52.372 53.050 -0.255 0.000 0.882 195 N CB 1.375 39.807 38.487 -0.093 0.000 1.204 195 N HN 0.511 nan 8.380 nan 0.000 0.519 196 E N 0.379 120.328 120.200 -0.418 0.000 2.076 196 E HA -0.043 4.310 4.350 0.005 0.000 0.190 196 E C -0.328 176.133 176.600 -0.231 0.000 0.979 196 E CA 0.648 56.840 56.400 -0.347 0.000 0.807 196 E CB 0.239 29.755 29.700 -0.305 0.000 0.761 196 E HN 0.559 nan 8.360 nan 0.000 0.454 197 D N 2.240 122.535 120.400 -0.174 0.000 2.382 197 D HA 0.074 4.717 4.640 0.005 0.000 0.245 197 D C -2.071 174.150 176.300 -0.133 0.000 1.120 197 D CA -1.113 52.800 54.000 -0.145 0.000 0.890 197 D CB 0.673 41.416 40.800 -0.095 0.000 1.201 197 D HN 0.024 nan 8.370 nan 0.000 0.433 198 P HA 0.183 nan 4.420 nan 0.000 0.278 198 P C -0.224 177.052 177.300 -0.040 0.000 1.238 198 P CA -0.364 62.686 63.100 -0.083 0.000 0.794 198 P CB 1.133 32.773 31.700 -0.100 0.000 0.955 199 L N 1.591 122.809 121.223 -0.008 0.000 2.421 199 L HA 0.359 4.702 4.340 0.005 0.000 0.263 199 L C 0.288 177.206 176.870 0.080 0.000 1.122 199 L CA -1.133 53.701 54.840 -0.011 0.000 0.804 199 L CB 1.143 43.139 42.059 -0.106 0.000 1.150 199 L HN 0.108 nan 8.230 nan 0.000 0.457 200 V N 2.019 121.977 119.914 0.073 0.000 2.350 200 V HA 0.360 4.483 4.120 0.005 0.000 0.276 200 V C 0.541 176.726 176.094 0.152 0.000 1.028 200 V CA -0.815 61.558 62.300 0.122 0.000 0.860 200 V CB 1.222 33.092 31.823 0.078 0.000 0.990 200 V HN 0.864 nan 8.190 nan 0.000 0.453 201 A N 3.842 126.814 122.820 0.255 0.000 2.540 201 A HA 0.159 4.482 4.320 0.005 0.000 0.239 201 A C 1.362 179.086 177.584 0.233 0.000 1.061 201 A CA 0.018 52.228 52.037 0.289 0.000 0.758 201 A CB 0.164 19.488 19.000 0.540 0.000 0.991 201 A HN 0.871 nan 8.150 nan 0.000 0.502 202 E N 0.913 121.230 120.200 0.195 0.000 2.077 202 E HA -0.155 4.198 4.350 0.005 0.000 0.193 202 E C -0.049 176.667 176.600 0.193 0.000 0.989 202 E CA 1.062 57.555 56.400 0.155 0.000 0.800 202 E CB -0.164 29.613 29.700 0.129 0.000 0.746 202 E HN 0.694 nan 8.360 nan 0.000 0.452 203 Y N 1.651 122.021 120.300 0.118 0.000 2.436 203 Y HA 0.015 4.568 4.550 0.005 0.000 0.336 203 Y C 0.720 176.812 175.900 0.319 0.000 1.049 203 Y CA 0.241 58.411 58.100 0.116 0.000 1.294 203 Y CB 0.643 39.055 38.460 -0.080 0.000 1.179 203 Y HN -0.149 nan 8.280 nan 0.000 0.520 204 Q N 4.773 124.337 119.800 -0.393 0.000 2.159 204 Q HA 0.338 4.681 4.340 0.005 0.000 0.217 204 Q C 0.287 175.877 176.000 -0.684 0.000 0.818 204 Q CA 0.462 55.943 55.803 -0.537 0.000 1.008 204 Q CB 0.764 28.913 28.738 -0.982 0.000 1.148 204 Q HN 1.035 nan 8.270 nan 0.000 0.491 205 G N 1.245 109.516 108.800 -0.881 0.000 2.479 205 G HA2 -0.186 3.777 3.960 0.005 0.000 0.686 205 G HA3 -0.186 3.777 3.960 0.005 0.000 0.686 205 G C -1.032 173.809 174.900 -0.099 0.000 1.295 205 G CA -0.924 43.933 45.100 -0.405 0.000 0.922 205 G HN 0.162 nan 8.290 nan 0.000 0.582 206 Q N -0.360 119.531 119.800 0.152 0.000 2.255 206 Q HA 0.337 4.681 4.340 0.005 0.000 0.280 206 Q C 0.674 176.740 176.000 0.110 0.000 1.068 206 Q CA -0.555 55.358 55.803 0.183 0.000 0.911 206 Q CB 0.541 29.373 28.738 0.157 0.000 1.157 206 Q HN 1.072 nan 8.270 nan 0.000 0.380 207 L N 3.652 124.915 121.223 0.066 0.000 2.485 207 L HA 0.178 4.521 4.340 0.005 0.000 0.275 207 L C -0.493 176.268 176.870 -0.183 0.000 1.207 207 L CA 1.119 55.877 54.840 -0.136 0.000 0.855 207 L CB 1.114 43.092 42.059 -0.135 0.000 1.114 207 L HN 0.730 nan 8.230 nan 0.000 0.485 208 S N 2.408 117.875 115.700 -0.388 0.000 2.843 208 S HA 0.720 5.193 4.470 0.005 0.000 0.301 208 S C -1.740 172.507 174.600 -0.587 0.000 1.206 208 S CA -0.485 57.552 58.200 -0.272 0.000 0.875 208 S CB 0.477 63.621 63.200 -0.094 0.000 1.248 208 S HN 0.510 nan 8.310 nan 0.000 0.555 209 Y N -0.155 120.046 120.300 -0.165 0.000 2.562 209 Y HA 0.683 5.235 4.550 0.004 0.000 0.345 209 Y C -1.157 174.599 175.900 -0.240 0.000 1.045 209 Y CA -0.815 57.172 58.100 -0.188 0.000 1.028 209 Y CB 1.340 39.699 38.460 -0.169 0.000 1.297 209 Y HN 0.452 nan 8.280 nan 0.000 0.463 210 L N 4.767 125.951 121.223 -0.065 0.000 2.329 210 L HA 0.618 4.961 4.340 0.005 0.000 0.279 210 L C -2.450 174.301 176.870 -0.198 0.000 1.014 210 L CA -1.986 52.737 54.840 -0.195 0.000 0.814 210 L CB 1.289 43.297 42.059 -0.085 0.000 1.257 210 L HN 0.329 nan 8.230 nan 0.000 0.424 211 P HA 0.159 nan 4.420 nan 0.000 0.274 211 P C -1.262 175.952 177.300 -0.143 0.000 1.231 211 P CA -0.461 62.502 63.100 -0.228 0.000 0.790 211 P CB 1.124 32.656 31.700 -0.280 0.000 0.951 212 Q N 1.390 121.127 119.800 -0.104 0.000 2.451 212 Q HA 0.502 4.845 4.340 0.005 0.000 0.281 212 Q C -2.282 173.678 176.000 -0.068 0.000 1.099 212 Q CA -1.816 53.936 55.803 -0.085 0.000 0.806 212 Q CB 2.185 30.904 28.738 -0.033 0.000 1.419 212 Q HN 0.417 nan 8.270 nan 0.000 0.427 213 P HA 0.333 nan 4.420 nan 0.000 0.278 213 P C -2.583 174.578 177.300 -0.232 0.000 1.266 213 P CA -1.493 61.529 63.100 -0.129 0.000 0.807 213 P CB 0.034 31.715 31.700 -0.033 0.000 1.094 214 P HA 0.001 nan 4.420 nan 0.000 0.271 214 P C 1.220 178.372 177.300 -0.247 0.000 1.216 214 P CA -0.009 62.887 63.100 -0.340 0.000 0.776 214 P CB 0.654 32.081 31.700 -0.457 0.000 0.881 215 V N 2.887 122.645 119.914 -0.260 0.000 2.407 215 V HA -0.226 3.897 4.120 0.005 0.000 0.248 215 V C 1.709 177.642 176.094 -0.268 0.000 1.055 215 V CA 2.419 64.540 62.300 -0.298 0.000 1.049 215 V CB -1.556 29.941 31.823 -0.543 0.000 0.662 215 V HN 0.714 nan 8.190 nan 0.000 0.455 216 N N 0.860 119.447 118.700 -0.187 0.000 2.575 216 N HA 0.387 5.130 4.740 0.005 0.000 0.275 216 N C 0.132 175.626 175.510 -0.028 0.000 1.202 216 N CA 0.100 53.065 53.050 -0.142 0.000 0.945 216 N CB 0.340 38.606 38.487 -0.368 0.000 1.247 216 N HN 0.383 nan 8.380 nan 0.000 0.510 217 A N 2.078 124.883 122.820 -0.024 0.000 2.488 217 A HA 0.233 4.556 4.320 0.005 0.000 0.249 217 A C -0.998 176.653 177.584 0.111 0.000 1.083 217 A CA -1.022 51.042 52.037 0.045 0.000 0.768 217 A CB 0.006 19.043 19.000 0.061 0.000 1.017 217 A HN 0.487 nan 8.150 nan 0.000 0.496 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.162 63.100 0.104 0.000 0.800 218 P CB 0.000 31.760 31.700 0.101 0.000 0.726