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 2pw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 L N 0.477 121.676 121.223 -0.041 0.000 2.331 2 L HA 0.627 4.968 4.340 0.002 0.000 0.278 2 L C -0.091 176.798 176.870 0.031 0.000 1.106 2 L CA -0.253 54.580 54.840 -0.011 0.000 0.824 2 L CB 1.068 43.142 42.059 0.025 0.000 1.142 2 L HN 0.743 nan 8.230 nan 0.000 0.443 3 Q N 3.877 123.699 119.800 0.038 0.000 2.296 3 Q HA 0.409 4.750 4.340 0.002 0.000 0.257 3 Q C -1.365 174.671 176.000 0.062 0.000 0.942 3 Q CA -0.177 55.655 55.803 0.049 0.000 0.939 3 Q CB 1.407 30.170 28.738 0.043 0.000 1.198 3 Q HN 0.599 nan 8.270 nan 0.000 0.429 4 L N 4.082 125.344 121.223 0.064 0.000 2.356 4 L HA 0.428 4.769 4.340 0.002 0.000 0.264 4 L C -0.894 176.025 176.870 0.081 0.000 1.029 4 L CA 0.101 54.978 54.840 0.061 0.000 0.897 4 L CB 1.343 43.421 42.059 0.032 0.000 1.256 4 L HN 0.602 nan 8.230 nan 0.000 0.444 5 T N 2.931 117.537 114.554 0.086 0.000 2.749 5 T HA 0.396 4.748 4.350 0.002 0.000 0.295 5 T C 0.037 174.805 174.700 0.114 0.000 0.936 5 T CA -0.354 61.802 62.100 0.094 0.000 1.060 5 T CB 0.743 69.660 68.868 0.082 0.000 0.904 5 T HN 0.419 nan 8.240 nan 0.000 0.500 6 Q N 1.709 121.583 119.800 0.123 0.000 2.222 6 Q HA 0.597 4.938 4.340 0.002 0.000 0.252 6 Q C -0.603 175.478 176.000 0.134 0.000 0.926 6 Q CA -0.607 55.290 55.803 0.158 0.000 0.899 6 Q CB 1.519 30.361 28.738 0.174 0.000 1.250 6 Q HN 0.544 nan 8.270 nan 0.000 0.441 7 S N 2.873 118.662 115.700 0.149 0.000 2.614 7 S HA 0.527 4.998 4.470 0.002 0.000 0.288 7 S C -2.488 172.168 174.600 0.094 0.000 1.137 7 S CA -0.978 57.284 58.200 0.104 0.000 0.992 7 S CB 1.803 65.056 63.200 0.088 0.000 1.026 7 S HN 0.460 nan 8.310 nan 0.000 0.486 8 P HA 0.463 nan 4.420 nan 0.000 0.301 8 P C 0.136 177.473 177.300 0.062 0.000 1.309 8 P CA -0.632 62.502 63.100 0.056 0.000 0.782 8 P CB 0.959 32.682 31.700 0.037 0.000 1.282 9 S N -1.352 114.376 115.700 0.047 0.000 2.395 9 S HA 0.021 4.493 4.470 0.002 0.000 0.225 9 S C 1.155 175.777 174.600 0.036 0.000 1.027 9 S CA 0.794 59.019 58.200 0.041 0.000 0.965 9 S CB -0.252 62.966 63.200 0.029 0.000 0.812 9 S HN 0.583 nan 8.310 nan 0.000 0.482 10 S N -0.152 115.566 115.700 0.030 0.000 2.548 10 S HA 0.748 5.219 4.470 0.002 0.000 0.286 10 S C -1.460 173.170 174.600 0.049 0.000 1.098 10 S CA -0.768 57.453 58.200 0.035 0.000 0.930 10 S CB 1.351 64.546 63.200 -0.007 0.000 1.070 10 S HN 0.328 nan 8.310 nan 0.000 0.480 11 L N 2.823 124.097 121.223 0.085 0.000 2.464 11 L HA 0.637 4.978 4.340 0.002 0.000 0.266 11 L C -0.827 176.135 176.870 0.155 0.000 0.965 11 L CA -0.267 54.629 54.840 0.093 0.000 0.833 11 L CB 2.149 44.248 42.059 0.068 0.000 1.296 11 L HN 0.640 nan 8.230 nan 0.000 0.405 12 S N 3.016 118.812 115.700 0.160 0.000 2.457 12 S HA 0.895 5.367 4.470 0.002 0.000 0.289 12 S C -0.310 174.413 174.600 0.205 0.000 1.163 12 S CA -0.131 58.210 58.200 0.236 0.000 1.078 12 S CB 1.387 64.743 63.200 0.259 0.000 0.987 12 S HN 0.765 nan 8.310 nan 0.000 0.482 13 A N 2.937 125.924 122.820 0.279 0.000 2.602 13 A HA 0.867 5.188 4.320 0.002 0.000 0.290 13 A C -0.892 176.904 177.584 0.354 0.000 1.114 13 A CA -0.756 51.428 52.037 0.246 0.000 0.683 13 A CB 1.390 20.487 19.000 0.162 0.000 1.281 13 A HN 0.646 nan 8.150 nan 0.000 0.416 14 S N -0.812 115.036 115.700 0.246 0.000 2.634 14 S HA 0.617 5.088 4.470 0.002 0.000 0.296 14 S C -0.404 174.323 174.600 0.211 0.000 1.104 14 S CA -0.662 57.699 58.200 0.269 0.000 0.920 14 S CB 1.636 64.909 63.200 0.121 0.000 1.111 14 S HN 0.881 nan 8.310 nan 0.000 0.493 15 V N 2.019 122.071 119.914 0.231 0.000 2.617 15 V HA 0.378 4.500 4.120 0.002 0.000 0.304 15 V C 1.457 177.569 176.094 0.030 0.000 1.040 15 V CA 1.870 64.234 62.300 0.107 0.000 1.149 15 V CB -0.019 31.880 31.823 0.127 0.000 0.914 15 V HN 1.367 nan 8.190 nan 0.000 0.487 16 G N 3.892 112.676 108.800 -0.026 0.000 2.213 16 G HA2 -0.182 3.779 3.960 0.002 0.000 0.236 16 G HA3 -0.182 3.779 3.960 0.002 0.000 0.236 16 G C -0.080 174.788 174.900 -0.053 0.000 0.991 16 G CA 0.028 45.105 45.100 -0.039 0.000 0.629 16 G HN 0.685 nan 8.290 nan 0.000 0.517 17 D N 0.025 120.395 120.400 -0.050 0.000 2.357 17 D HA 0.494 5.135 4.640 0.002 0.000 0.242 17 D C 0.785 177.024 176.300 -0.100 0.000 1.153 17 D CA -0.035 53.932 54.000 -0.055 0.000 0.918 17 D CB 0.614 41.398 40.800 -0.025 0.000 1.181 17 D HN 0.461 nan 8.370 nan 0.000 0.435 18 R N 1.752 122.197 120.500 -0.092 0.000 2.265 18 R HA 0.498 4.840 4.340 0.002 0.000 0.328 18 R C -0.719 175.509 176.300 -0.120 0.000 0.969 18 R CA -0.538 55.490 56.100 -0.120 0.000 0.832 18 R CB 0.083 30.323 30.300 -0.099 0.000 1.139 18 R HN 0.552 nan 8.270 nan 0.000 0.457 19 I N 0.466 120.938 120.570 -0.164 0.000 2.846 19 I HA 0.672 4.844 4.170 0.002 0.000 0.307 19 I C -0.779 175.222 176.117 -0.193 0.000 1.053 19 I CA -0.865 60.340 61.300 -0.158 0.000 1.050 19 I CB 2.595 40.492 38.000 -0.171 0.000 1.239 19 I HN 0.622 nan 8.210 nan 0.000 0.439 20 T N 2.081 116.537 114.554 -0.162 0.000 2.921 20 T HA 0.734 5.085 4.350 0.002 0.000 0.297 20 T C -0.800 173.810 174.700 -0.150 0.000 1.013 20 T CA -0.535 61.458 62.100 -0.179 0.000 0.990 20 T CB 1.428 70.221 68.868 -0.125 0.000 1.023 20 T HN 0.589 nan 8.240 nan 0.000 0.447 21 I N 2.819 123.263 120.570 -0.210 0.000 2.530 21 I HA 0.636 4.807 4.170 0.002 0.000 0.297 21 I C 0.321 176.454 176.117 0.027 0.000 1.011 21 I CA -0.869 60.374 61.300 -0.095 0.000 1.107 21 I CB 2.563 40.473 38.000 -0.151 0.000 1.285 21 I HN 0.977 nan 8.210 nan 0.000 0.436 22 T N 1.748 116.434 114.554 0.220 0.000 2.893 22 T HA 0.532 4.883 4.350 0.002 0.000 0.291 22 T C -1.030 173.939 174.700 0.449 0.000 1.028 22 T CA -0.719 61.588 62.100 0.346 0.000 0.995 22 T CB 1.677 70.659 68.868 0.189 0.000 1.051 22 T HN 0.691 nan 8.240 nan 0.000 0.470 23 c N 3.608 122.504 118.600 0.492 0.000 2.364 23 c HA 0.779 5.350 4.570 0.002 0.000 0.324 23 c C -0.160 174.102 174.090 0.286 0.000 1.234 23 c CA -0.651 55.842 56.329 0.274 0.000 1.417 23 c CB 0.126 42.614 42.510 -0.037 0.000 2.101 23 c HN 1.128 nan 8.230 nan 0.000 0.466 24 R N 4.274 124.892 120.500 0.197 0.000 2.343 24 R HA 0.703 5.044 4.340 0.002 0.000 0.320 24 R C -0.274 176.117 176.300 0.153 0.000 0.956 24 R CA -0.108 56.101 56.100 0.182 0.000 0.836 24 R CB 1.372 31.748 30.300 0.126 0.000 1.151 24 R HN 0.906 nan 8.270 nan 0.000 0.450 25 A N 2.028 124.960 122.820 0.187 0.000 2.304 25 A HA 0.256 4.578 4.320 0.002 0.000 0.301 25 A C 0.897 178.552 177.584 0.118 0.000 1.132 25 A CA -0.365 51.763 52.037 0.151 0.000 0.819 25 A CB 1.142 20.262 19.000 0.198 0.000 1.094 25 A HN 0.933 nan 8.150 nan 0.000 0.492 26 S N 0.764 116.521 115.700 0.095 0.000 2.489 26 S HA 0.072 4.543 4.470 0.002 0.000 0.228 26 S C 0.527 175.171 174.600 0.074 0.000 0.995 26 S CA 0.604 58.844 58.200 0.068 0.000 0.934 26 S CB -0.198 63.028 63.200 0.042 0.000 0.771 26 S HN 0.738 nan 8.310 nan 0.000 0.522 27 Q N -0.356 119.514 119.800 0.118 0.000 2.456 27 Q HA 0.579 4.920 4.340 0.002 0.000 0.284 27 Q C -0.471 175.658 176.000 0.216 0.000 1.061 27 Q CA -0.836 55.060 55.803 0.155 0.000 0.799 27 Q CB 1.677 30.512 28.738 0.163 0.000 1.445 27 Q HN 0.325 nan 8.270 nan 0.000 0.411 28 G N -0.019 108.893 108.800 0.186 0.000 2.380 28 G HA2 0.291 4.252 3.960 0.002 0.000 0.242 28 G HA3 0.291 4.252 3.960 0.002 0.000 0.242 28 G C 0.514 175.458 174.900 0.074 0.000 1.298 28 G CA -0.161 45.008 45.100 0.115 0.000 0.878 28 G HN 0.465 nan 8.290 nan 0.000 0.542 29 V N 0.080 119.986 119.914 -0.013 0.000 3.159 29 V HA 0.314 4.435 4.120 0.002 0.000 0.333 29 V C 1.232 177.089 176.094 -0.395 0.000 1.424 29 V CA 0.771 62.925 62.300 -0.243 0.000 1.125 29 V CB -1.344 30.456 31.823 -0.037 0.000 1.075 29 V HN 1.540 nan 8.190 nan 0.000 0.482 30 T N -0.302 114.072 114.554 -0.301 0.000 14.016 30 T HA -0.408 3.943 4.350 0.002 0.000 0.419 30 T C 1.213 175.941 174.700 0.046 0.000 1.441 30 T CA 2.673 64.663 62.100 -0.183 0.000 2.336 30 T CB -2.331 66.338 68.868 -0.331 0.000 2.765 30 T HN 1.932 nan 8.240 nan 0.000 0.338 31 S N 1.195 116.892 115.700 -0.005 0.000 2.578 31 S HA 0.652 5.123 4.470 0.002 0.000 0.231 31 S C 1.078 175.653 174.600 -0.041 0.000 0.994 31 S CA 0.453 58.697 58.200 0.074 0.000 0.956 31 S CB 0.305 63.530 63.200 0.042 0.000 0.870 31 S HN 1.614 nan 8.310 nan 0.000 0.494 32 A N 1.900 124.649 122.820 -0.117 0.000 3.052 32 A HA 0.617 4.938 4.320 0.002 0.000 0.266 32 A C -0.220 177.184 177.584 -0.300 0.000 1.855 32 A CA -0.210 51.726 52.037 -0.168 0.000 1.473 32 A CB -0.896 18.024 19.000 -0.133 0.000 1.038 32 A HN 0.723 nan 8.150 nan 0.000 0.619 33 L N 0.879 121.896 121.223 -0.344 0.000 2.455 33 L HA 0.793 5.134 4.340 0.002 0.000 0.264 33 L C -0.402 176.243 176.870 -0.375 0.000 0.968 33 L CA -0.354 54.169 54.840 -0.528 0.000 0.827 33 L CB 2.061 43.473 42.059 -1.078 0.000 1.317 33 L HN 0.384 nan 8.230 nan 0.000 0.407 34 A N 3.270 125.855 122.820 -0.393 0.000 2.374 34 A HA 0.773 5.094 4.320 0.002 0.000 0.317 34 A C -2.124 175.201 177.584 -0.432 0.000 1.094 34 A CA -0.401 51.439 52.037 -0.329 0.000 0.765 34 A CB 0.904 19.738 19.000 -0.275 0.000 1.268 34 A HN 0.725 nan 8.150 nan 0.000 0.438 35 W N 0.359 121.487 121.300 -0.287 0.000 2.606 35 W HA 0.686 5.347 4.660 0.002 0.000 0.332 35 W C -1.041 175.290 176.519 -0.313 0.000 1.052 35 W CA 0.085 57.371 57.345 -0.099 0.000 1.223 35 W CB 1.604 31.076 29.460 0.020 0.000 1.383 35 W HN 0.635 nan 8.180 nan 0.000 0.524 36 Y N 0.970 121.536 120.300 0.442 0.000 2.553 36 Y HA 0.541 5.092 4.550 0.002 0.000 0.347 36 Y C -0.174 175.833 175.900 0.178 0.000 1.019 36 Y CA -1.634 56.621 58.100 0.258 0.000 1.032 36 Y CB 2.109 40.703 38.460 0.223 0.000 1.284 36 Y HN 0.268 nan 8.280 nan 0.000 0.466 37 R N 2.078 122.656 120.500 0.129 0.000 2.562 37 R HA 0.480 4.821 4.340 0.002 0.000 0.298 37 R C -1.518 174.719 176.300 -0.105 0.000 0.961 37 R CA -0.650 55.288 56.100 -0.270 0.000 0.881 37 R CB 1.675 31.781 30.300 -0.325 0.000 1.159 37 R HN 0.882 nan 8.270 nan 0.000 0.450 38 Q N 3.831 123.546 119.800 -0.141 0.000 2.310 38 Q HA 0.307 4.648 4.340 0.002 0.000 0.270 38 Q C -1.388 174.593 176.000 -0.031 0.000 1.025 38 Q CA -0.776 55.017 55.803 -0.017 0.000 0.772 38 Q CB 1.679 30.476 28.738 0.098 0.000 1.253 38 Q HN 0.514 nan 8.270 nan 0.000 0.450 39 K N 3.973 124.369 120.400 -0.006 0.000 2.118 39 K HA 0.447 4.768 4.320 0.002 0.000 0.267 39 K C -2.514 174.105 176.600 0.032 0.000 0.991 39 K CA -1.912 54.388 56.287 0.021 0.000 0.916 39 K CB 1.060 33.577 32.500 0.029 0.000 1.041 39 K HN 0.405 nan 8.250 nan 0.000 0.455 40 P HA -0.059 nan 4.420 nan 0.000 0.261 40 P C 0.525 177.844 177.300 0.031 0.000 1.183 40 P CA 1.001 64.128 63.100 0.045 0.000 0.761 40 P CB 0.563 32.296 31.700 0.056 0.000 0.785 41 G N 1.852 110.665 108.800 0.021 0.000 2.253 41 G HA2 -0.220 3.741 3.960 0.002 0.000 0.251 41 G HA3 -0.220 3.741 3.960 0.002 0.000 0.251 41 G C 0.339 175.242 174.900 0.005 0.000 0.998 41 G CA 0.168 45.276 45.100 0.012 0.000 0.621 41 G HN 0.590 nan 8.290 nan 0.000 0.524 42 S N 2.040 117.743 115.700 0.005 0.000 2.664 42 S HA 0.791 5.262 4.470 0.002 0.000 0.304 42 S C -2.408 172.183 174.600 -0.015 0.000 1.099 42 S CA -0.944 57.255 58.200 -0.002 0.000 1.003 42 S CB 2.778 65.982 63.200 0.006 0.000 1.092 42 S HN 0.370 nan 8.310 nan 0.000 0.525 43 P HA 0.417 nan 4.420 nan 0.000 0.278 43 P C -2.894 174.386 177.300 -0.033 0.000 1.258 43 P CA -1.893 61.179 63.100 -0.047 0.000 0.811 43 P CB -0.737 30.937 31.700 -0.043 0.000 1.063 44 P HA 0.075 nan 4.420 nan 0.000 0.265 44 P C -0.407 176.949 177.300 0.094 0.000 1.187 44 P CA 0.499 63.590 63.100 -0.015 0.000 0.766 44 P CB 0.293 31.859 31.700 -0.222 0.000 0.820 45 Q N 2.302 122.205 119.800 0.172 0.000 2.340 45 Q HA 0.415 4.756 4.340 0.002 0.000 0.268 45 Q C -1.170 174.968 176.000 0.231 0.000 1.031 45 Q CA -1.113 54.784 55.803 0.157 0.000 0.804 45 Q CB 1.092 29.855 28.738 0.042 0.000 1.286 45 Q HN 0.250 nan 8.270 nan 0.000 0.448 46 L N 4.883 126.223 121.223 0.195 0.000 2.455 46 L HA 0.097 4.439 4.340 0.002 0.000 0.272 46 L C -0.579 176.250 176.870 -0.068 0.000 1.174 46 L CA 0.921 55.755 54.840 -0.011 0.000 0.869 46 L CB 0.401 42.471 42.059 0.018 0.000 1.130 46 L HN 0.940 nan 8.230 nan 0.000 0.474 47 L N 5.061 126.211 121.223 -0.122 0.000 2.519 47 L HA 0.338 4.679 4.340 0.002 0.000 0.194 47 L C -0.162 176.703 176.870 -0.008 0.000 1.072 47 L CA -0.128 54.636 54.840 -0.128 0.000 0.845 47 L CB 0.105 42.039 42.059 -0.207 0.000 1.138 47 L HN 0.413 nan 8.230 nan 0.000 0.487 48 I N 0.080 120.668 120.570 0.030 0.000 2.545 48 I HA 0.304 4.475 4.170 0.002 0.000 0.292 48 I C -1.085 175.067 176.117 0.058 0.000 1.040 48 I CA -0.713 60.629 61.300 0.070 0.000 1.068 48 I CB 1.548 39.657 38.000 0.182 0.000 1.251 48 I HN 0.046 nan 8.210 nan 0.000 0.424 49 Y N 1.536 121.818 120.300 -0.031 0.000 2.499 49 Y HA 0.613 5.164 4.550 0.002 0.000 0.347 49 Y C 0.144 176.027 175.900 -0.030 0.000 0.987 49 Y CA -1.328 56.732 58.100 -0.068 0.000 1.044 49 Y CB 1.237 39.658 38.460 -0.065 0.000 1.245 49 Y HN 0.678 nan 8.280 nan 0.000 0.461 50 D N 2.249 122.666 120.400 0.029 0.000 2.746 50 D HA -0.248 4.393 4.640 0.002 0.000 0.236 50 D C 1.011 177.278 176.300 -0.056 0.000 1.129 50 D CA 1.748 55.730 54.000 -0.030 0.000 0.691 50 D CB -1.123 39.671 40.800 -0.009 0.000 1.077 50 D HN 1.724 nan 8.370 nan 0.000 0.432 51 A N -1.347 121.464 122.820 -0.014 0.000 3.292 51 A HA -0.377 3.944 4.320 0.002 0.000 0.241 51 A C 1.825 179.489 177.584 0.134 0.000 0.569 51 A CA 3.300 55.418 52.037 0.135 0.000 1.149 51 A CB -2.034 17.131 19.000 0.275 0.000 1.321 51 A HN 1.519 nan 8.150 nan 0.000 0.679 52 S N -2.517 113.174 115.700 -0.016 0.000 2.744 52 S HA 0.465 4.936 4.470 0.002 0.000 0.265 52 S C 0.314 174.812 174.600 -0.170 0.000 1.065 52 S CA 0.890 59.062 58.200 -0.046 0.000 1.191 52 S CB 0.029 63.215 63.200 -0.022 0.000 1.150 52 S HN 1.015 nan 8.310 nan 0.000 0.646 53 S N 3.240 118.702 115.700 -0.397 0.000 2.488 53 S HA 0.411 4.882 4.470 0.002 0.000 0.278 53 S C -0.325 173.970 174.600 -0.507 0.000 1.259 53 S CA -0.424 57.392 58.200 -0.639 0.000 1.061 53 S CB 0.574 62.949 63.200 -1.375 0.000 0.910 53 S HN 0.489 nan 8.310 nan 0.000 0.491 54 L N 4.107 125.224 121.223 -0.177 0.000 2.361 54 L HA 0.315 4.656 4.340 0.002 0.000 0.278 54 L C 0.265 177.224 176.870 0.147 0.000 1.113 54 L CA -0.160 54.679 54.840 -0.002 0.000 0.849 54 L CB 0.256 42.333 42.059 0.031 0.000 1.155 54 L HN 0.612 nan 8.230 nan 0.000 0.452 55 E N 3.262 123.588 120.200 0.210 0.000 2.373 55 E HA 0.131 4.483 4.350 0.002 0.000 0.267 55 E C -0.264 176.416 176.600 0.133 0.000 1.032 55 E CA 0.167 56.721 56.400 0.257 0.000 0.889 55 E CB 0.869 30.674 29.700 0.176 0.000 0.984 55 E HN 0.665 nan 8.360 nan 0.000 0.425 56 S N 2.929 118.692 115.700 0.106 0.000 2.546 56 S HA 0.359 4.830 4.470 0.002 0.000 0.290 56 S C 1.079 175.708 174.600 0.048 0.000 1.290 56 S CA 1.016 59.255 58.200 0.066 0.000 1.069 56 S CB -0.350 62.876 63.200 0.043 0.000 0.846 56 S HN 0.975 nan 8.310 nan 0.000 0.495 57 G N 3.101 111.930 108.800 0.048 0.000 2.258 57 G HA2 -0.237 3.725 3.960 0.002 0.000 0.233 57 G HA3 -0.237 3.725 3.960 0.002 0.000 0.233 57 G C 0.113 175.042 174.900 0.049 0.000 1.006 57 G CA -0.005 45.120 45.100 0.042 0.000 0.620 57 G HN 0.979 nan 8.290 nan 0.000 0.511 58 V N 3.196 123.140 119.914 0.051 0.000 2.555 58 V HA 0.415 4.536 4.120 0.002 0.000 0.286 58 V C -1.240 174.935 176.094 0.134 0.000 1.044 58 V CA -1.024 61.310 62.300 0.056 0.000 1.026 58 V CB 1.078 32.904 31.823 0.005 0.000 0.981 58 V HN 0.194 nan 8.190 nan 0.000 0.480 59 P HA 0.040 nan 4.420 nan 0.000 0.266 59 P C 0.819 178.257 177.300 0.230 0.000 1.195 59 P CA 0.124 63.363 63.100 0.232 0.000 0.768 59 P CB 0.464 32.343 31.700 0.298 0.000 0.838 60 S N 2.925 118.689 115.700 0.106 0.000 2.547 60 S HA -0.176 4.296 4.470 0.002 0.000 0.235 60 S C 1.413 176.013 174.600 0.001 0.000 0.980 60 S CA 0.476 58.712 58.200 0.059 0.000 0.941 60 S CB -0.703 62.511 63.200 0.024 0.000 0.763 60 S HN 0.554 nan 8.310 nan 0.000 0.532 61 R N -0.124 120.334 120.500 -0.069 0.000 2.280 61 R HA 0.162 4.504 4.340 0.002 0.000 0.207 61 R C -0.440 175.629 176.300 -0.386 0.000 1.043 61 R CA 0.292 56.240 56.100 -0.252 0.000 1.006 61 R CB -0.542 29.540 30.300 -0.362 0.000 0.885 61 R HN 0.377 nan 8.270 nan 0.000 0.467 62 F N 0.862 120.778 119.950 -0.057 0.000 2.394 62 F HA 0.412 4.940 4.527 0.002 0.000 0.340 62 F C 0.359 176.106 175.800 -0.089 0.000 1.105 62 F CA -0.360 57.592 58.000 -0.079 0.000 1.124 62 F CB 1.861 40.841 39.000 -0.033 0.000 1.145 62 F HN -0.102 nan 8.300 nan 0.000 0.505 63 S N 1.292 117.005 115.700 0.022 0.000 2.536 63 S HA 0.816 5.287 4.470 0.002 0.000 0.271 63 S C -0.659 173.887 174.600 -0.091 0.000 1.134 63 S CA -0.583 57.596 58.200 -0.033 0.000 0.897 63 S CB 1.510 64.669 63.200 -0.067 0.000 1.094 63 S HN 0.948 nan 8.310 nan 0.000 0.473 64 G N 1.448 110.223 108.800 -0.042 0.000 2.591 64 G HA2 0.694 4.655 3.960 0.002 0.000 0.306 64 G HA3 0.694 4.655 3.960 0.002 0.000 0.306 64 G C -0.791 174.142 174.900 0.056 0.000 1.334 64 G CA -0.328 44.769 45.100 -0.005 0.000 0.981 64 G HN 1.126 nan 8.290 nan 0.000 0.491 65 S N -0.065 115.698 115.700 0.104 0.000 2.685 65 S HA 0.953 5.424 4.470 0.002 0.000 0.282 65 S C 0.048 174.716 174.600 0.113 0.000 1.159 65 S CA 0.173 58.420 58.200 0.079 0.000 0.833 65 S CB 1.669 64.874 63.200 0.008 0.000 1.151 65 S HN 2.687 nan 8.310 nan 0.000 0.485 66 G N 0.169 108.964 108.800 -0.010 0.000 2.662 66 G HA2 0.423 4.384 3.960 0.002 0.000 0.686 66 G HA3 0.423 4.384 3.960 0.002 0.000 0.686 66 G C -0.446 174.253 174.900 -0.335 0.000 1.271 66 G CA -0.079 44.891 45.100 -0.217 0.000 0.816 66 G HN 2.356 nan 8.290 nan 0.000 0.608 67 S N -0.757 114.566 115.700 -0.627 0.000 2.615 67 S HA 0.986 5.458 4.470 0.002 0.000 0.269 67 S C 1.144 175.442 174.600 -0.502 0.000 1.161 67 S CA 0.653 58.596 58.200 -0.429 0.000 0.817 67 S CB 1.398 64.531 63.200 -0.111 0.000 1.131 67 S HN 3.055 nan 8.310 nan 0.000 0.467 68 G N 1.380 110.109 108.800 -0.118 0.000 4.766 68 G HA2 -0.351 3.610 3.960 0.002 0.000 0.314 68 G HA3 -0.351 3.610 3.960 0.002 0.000 0.314 68 G C 0.843 175.777 174.900 0.057 0.000 1.427 68 G CA 1.561 46.630 45.100 -0.053 0.000 1.024 68 G HN 2.232 nan 8.290 nan 0.000 0.754 69 T N -2.427 112.078 114.554 -0.082 0.000 3.041 69 T HA 0.555 4.906 4.350 0.002 0.000 0.276 69 T C 0.235 174.941 174.700 0.010 0.000 0.948 69 T CA 1.099 63.244 62.100 0.074 0.000 0.885 69 T CB 1.298 70.197 68.868 0.052 0.000 1.175 69 T HN 0.509 nan 8.240 nan 0.000 0.529 70 E N 0.759 120.771 120.200 -0.313 0.000 2.145 70 E HA 0.666 5.017 4.350 0.002 0.000 0.262 70 E C -1.758 174.537 176.600 -0.509 0.000 0.883 70 E CA -0.706 55.554 56.400 -0.232 0.000 0.748 70 E CB 0.731 30.330 29.700 -0.168 0.000 1.140 70 E HN 0.356 nan 8.360 nan 0.000 0.417 71 F N 1.303 121.334 119.950 0.135 0.000 2.551 71 F HA 0.559 5.087 4.527 0.002 0.000 0.316 71 F C 0.263 176.279 175.800 0.360 0.000 1.089 71 F CA -0.801 57.340 58.000 0.235 0.000 0.915 71 F CB 2.301 41.445 39.000 0.240 0.000 1.186 71 F HN 0.230 nan 8.300 nan 0.000 0.456 72 T N 0.744 115.557 114.554 0.432 0.000 2.900 72 T HA 0.756 5.107 4.350 0.002 0.000 0.295 72 T C -1.630 172.969 174.700 -0.168 0.000 1.044 72 T CA -0.797 61.404 62.100 0.169 0.000 0.995 72 T CB 1.902 70.784 68.868 0.023 0.000 1.072 72 T HN 0.519 nan 8.240 nan 0.000 0.473 73 L N 1.835 122.664 121.223 -0.656 0.000 2.341 73 L HA 0.781 5.122 4.340 0.002 0.000 0.278 73 L C -0.676 175.884 176.870 -0.518 0.000 1.005 73 L CA -0.015 54.233 54.840 -0.985 0.000 0.818 73 L CB 2.026 42.986 42.059 -1.832 0.000 1.259 73 L HN 0.984 nan 8.230 nan 0.000 0.418 74 T N 6.355 120.693 114.554 -0.361 0.000 2.841 74 T HA 0.597 4.948 4.350 0.002 0.000 0.285 74 T C -0.347 174.183 174.700 -0.285 0.000 0.991 74 T CA -0.155 61.781 62.100 -0.274 0.000 0.966 74 T CB 1.005 69.757 68.868 -0.192 0.000 0.962 74 T HN 0.426 nan 8.240 nan 0.000 0.438 75 I N 3.267 123.636 120.570 -0.335 0.000 2.359 75 I HA 0.177 4.348 4.170 0.002 0.000 0.284 75 I C 1.651 177.569 176.117 -0.332 0.000 1.018 75 I CA -0.556 60.471 61.300 -0.454 0.000 1.173 75 I CB 1.626 39.316 38.000 -0.517 0.000 1.326 75 I HN 0.776 nan 8.210 nan 0.000 0.462 76 S N 3.410 118.936 115.700 -0.291 0.000 2.356 76 S HA -0.075 4.396 4.470 0.002 0.000 0.223 76 S C 0.863 175.352 174.600 -0.185 0.000 1.032 76 S CA 0.925 59.004 58.200 -0.201 0.000 1.005 76 S CB -0.238 62.866 63.200 -0.161 0.000 0.867 76 S HN 0.622 nan 8.310 nan 0.000 0.449 77 T N 2.554 116.978 114.554 -0.216 0.000 2.930 77 T HA 0.526 4.877 4.350 0.002 0.000 0.313 77 T C -0.815 173.759 174.700 -0.211 0.000 1.019 77 T CA -0.620 61.377 62.100 -0.171 0.000 1.004 77 T CB 1.430 70.223 68.868 -0.126 0.000 0.987 77 T HN 0.253 nan 8.240 nan 0.000 0.456 78 L N 4.424 125.524 121.223 -0.206 0.000 2.499 78 L HA 0.295 4.636 4.340 0.002 0.000 0.273 78 L C 0.332 177.088 176.870 -0.190 0.000 1.195 78 L CA 0.620 55.309 54.840 -0.252 0.000 0.882 78 L CB 0.141 42.031 42.059 -0.281 0.000 1.133 78 L HN 0.443 nan 8.230 nan 0.000 0.483 79 R N 4.892 125.279 120.500 -0.187 0.000 2.856 79 R HA 0.417 4.759 4.340 0.002 0.000 0.258 79 R C -1.866 174.383 176.300 -0.084 0.000 1.066 79 R CA -2.128 53.923 56.100 -0.081 0.000 1.045 79 R CB -0.061 30.222 30.300 -0.029 0.000 1.178 79 R HN 0.332 nan 8.270 nan 0.000 0.499 80 P HA -0.120 nan 4.420 nan 0.000 0.218 80 P C 0.157 177.578 177.300 0.201 0.000 1.148 80 P CA 1.270 64.503 63.100 0.221 0.000 0.822 80 P CB 0.337 32.151 31.700 0.191 0.000 0.784 81 E N -0.974 119.296 120.200 0.116 0.000 2.516 81 E HA -0.087 4.264 4.350 0.002 0.000 0.199 81 E C 0.975 177.656 176.600 0.135 0.000 1.069 81 E CA 0.698 57.176 56.400 0.130 0.000 0.876 81 E CB -0.862 28.910 29.700 0.120 0.000 0.843 81 E HN 0.338 nan 8.360 nan 0.000 0.530 82 D N -0.297 120.131 120.400 0.048 0.000 2.350 82 D HA -0.012 4.629 4.640 0.002 0.000 0.213 82 D C -0.399 175.940 176.300 0.065 0.000 1.031 82 D CA 0.122 54.190 54.000 0.114 0.000 0.861 82 D CB -0.018 40.789 40.800 0.012 0.000 0.926 82 D HN 0.138 nan 8.370 nan 0.000 0.520 83 F N 1.588 121.652 119.950 0.191 0.000 2.512 83 F HA 0.402 4.930 4.527 0.002 0.000 0.350 83 F C 0.924 176.814 175.800 0.151 0.000 1.212 83 F CA -0.356 57.746 58.000 0.169 0.000 1.099 83 F CB 0.003 39.071 39.000 0.114 0.000 1.238 83 F HN -0.146 nan 8.300 nan 0.000 0.600 84 A N 1.661 124.664 122.820 0.306 0.000 2.573 84 A HA 0.764 5.085 4.320 0.002 0.000 0.310 84 A C -0.829 176.812 177.584 0.095 0.000 1.142 84 A CA -0.815 51.300 52.037 0.129 0.000 0.620 84 A CB 0.685 19.659 19.000 -0.042 0.000 1.382 84 A HN 0.231 nan 8.150 nan 0.000 0.545 85 T N 0.589 115.096 114.554 -0.078 0.000 2.855 85 T HA 0.659 5.010 4.350 0.002 0.000 0.281 85 T C -1.410 173.091 174.700 -0.333 0.000 1.007 85 T CA 0.206 62.251 62.100 -0.091 0.000 1.009 85 T CB 0.589 69.408 68.868 -0.080 0.000 0.983 85 T HN 0.360 nan 8.240 nan 0.000 0.455 86 Y N 1.009 121.251 120.300 -0.098 0.000 2.446 86 Y HA 0.621 5.172 4.550 0.002 0.000 0.338 86 Y C -0.650 175.194 175.900 -0.093 0.000 1.055 86 Y CA -0.907 57.230 58.100 0.060 0.000 1.101 86 Y CB 1.491 40.065 38.460 0.190 0.000 1.221 86 Y HN 0.574 nan 8.280 nan 0.000 0.460 87 Y N 0.760 121.344 120.300 0.473 0.000 2.512 87 Y HA 0.580 5.132 4.550 0.002 0.000 0.348 87 Y C -0.346 175.767 175.900 0.355 0.000 0.990 87 Y CA -1.450 56.872 58.100 0.370 0.000 1.033 87 Y CB 1.694 40.298 38.460 0.241 0.000 1.259 87 Y HN 0.750 nan 8.280 nan 0.000 0.461 88 c N 0.995 119.734 118.600 0.233 0.000 2.529 88 c HA 0.865 5.436 4.570 0.002 0.000 0.329 88 c C -0.756 173.318 174.090 -0.027 0.000 1.194 88 c CA -0.790 55.367 56.329 -0.285 0.000 1.779 88 c CB 1.322 43.253 42.510 -0.964 0.000 2.322 88 c HN 0.897 nan 8.230 nan 0.000 0.500 89 Q N 1.226 120.912 119.800 -0.189 0.000 2.359 89 Q HA 0.415 4.756 4.340 0.002 0.000 0.274 89 Q C -1.523 174.237 176.000 -0.400 0.000 1.074 89 Q CA -0.179 55.427 55.803 -0.327 0.000 0.810 89 Q CB 2.068 30.559 28.738 -0.412 0.000 1.342 89 Q HN 0.898 nan 8.270 nan 0.000 0.427 90 Q N 3.938 123.507 119.800 -0.385 0.000 2.293 90 Q HA 0.332 4.673 4.340 0.002 0.000 0.261 90 Q C -1.327 174.462 176.000 -0.351 0.000 0.960 90 Q CA -0.292 55.319 55.803 -0.320 0.000 0.882 90 Q CB 1.282 29.916 28.738 -0.173 0.000 1.275 90 Q HN 0.768 nan 8.270 nan 0.000 0.445 91 L N 4.020 125.002 121.223 -0.401 0.000 3.347 91 L HA 0.223 4.564 4.340 0.002 0.000 0.306 91 L C 0.640 177.260 176.870 -0.416 0.000 1.301 91 L CA -0.031 54.401 54.840 -0.680 0.000 0.985 91 L CB 0.180 41.761 42.059 -0.796 0.000 1.400 91 L HN 0.693 nan 8.230 nan 0.000 0.601 92 H N -0.367 118.472 119.070 -0.385 0.000 2.553 92 H HA 0.340 4.897 4.556 0.002 0.000 0.276 92 H C -0.201 174.751 175.328 -0.625 0.000 0.979 92 H CA 0.516 56.264 56.048 -0.499 0.000 1.268 92 H CB 0.447 29.866 29.762 -0.573 0.000 1.450 92 H HN 0.060 nan 8.280 nan 0.000 0.527 93 F N -0.996 118.846 119.950 -0.179 0.000 2.620 93 F HA 0.366 4.894 4.527 0.002 0.000 0.320 93 F C -1.077 174.641 175.800 -0.137 0.000 1.069 93 F CA -1.155 56.736 58.000 -0.183 0.000 0.953 93 F CB 1.015 39.990 39.000 -0.041 0.000 1.322 93 F HN -0.194 nan 8.300 nan 0.000 0.479 94 Y N 2.139 122.581 120.300 0.238 0.000 2.341 94 Y HA 0.499 5.050 4.550 0.002 0.000 0.337 94 Y C -1.857 174.074 175.900 0.052 0.000 1.014 94 Y CA -2.450 55.679 58.100 0.049 0.000 1.111 94 Y CB 0.556 38.991 38.460 -0.041 0.000 1.194 94 Y HN 0.260 nan 8.280 nan 0.000 0.462 95 P HA 0.171 nan 4.420 nan 0.000 0.277 95 P C -0.966 176.440 177.300 0.176 0.000 1.240 95 P CA -0.438 62.763 63.100 0.169 0.000 0.798 95 P CB 0.843 32.599 31.700 0.093 0.000 0.979 96 H N 0.506 119.614 119.070 0.063 0.000 3.513 96 H HA 0.084 4.642 4.556 0.002 0.000 0.253 96 H C 0.273 175.468 175.328 -0.222 0.000 1.514 96 H CA -0.453 55.529 56.048 -0.110 0.000 1.565 96 H CB -0.442 29.237 29.762 -0.139 0.000 1.776 96 H HN 0.345 nan 8.280 nan 0.000 0.562 97 T N 2.908 117.442 114.554 -0.034 0.000 2.940 97 T HA 0.004 4.355 4.350 0.002 0.000 0.309 97 T C 0.123 174.682 174.700 -0.235 0.000 1.056 97 T CA 0.210 62.271 62.100 -0.063 0.000 1.137 97 T CB 0.436 69.312 68.868 0.014 0.000 0.976 97 T HN 0.197 nan 8.240 nan 0.000 0.547 98 F N 0.531 120.488 119.950 0.012 0.000 2.507 98 F HA 0.603 5.132 4.527 0.002 0.000 0.327 98 F C 1.069 176.900 175.800 0.051 0.000 1.068 98 F CA -0.721 57.280 58.000 0.002 0.000 0.965 98 F CB 1.364 40.325 39.000 -0.064 0.000 1.192 98 F HN 0.720 nan 8.300 nan 0.000 0.476 99 G N 0.146 109.137 108.800 0.318 0.000 2.588 99 G HA2 0.394 4.355 3.960 0.002 0.000 0.281 99 G HA3 0.394 4.355 3.960 0.002 0.000 0.281 99 G C 0.930 176.030 174.900 0.332 0.000 1.236 99 G CA -0.264 44.982 45.100 0.244 0.000 0.969 99 G HN 0.903 nan 8.290 nan 0.000 0.504 100 G N -1.568 107.373 108.800 0.235 0.000 2.650 100 G HA2 0.466 4.427 3.960 0.002 0.000 0.214 100 G HA3 0.466 4.427 3.960 0.002 0.000 0.214 100 G C 0.975 176.001 174.900 0.210 0.000 1.136 100 G CA 0.983 46.218 45.100 0.226 0.000 0.789 100 G HN 1.971 nan 8.290 nan 0.000 0.536 101 G N -1.881 106.968 108.800 0.082 0.000 2.675 101 G HA2 0.162 4.124 3.960 0.002 0.000 0.686 101 G HA3 0.162 4.124 3.960 0.002 0.000 0.686 101 G C -0.615 174.211 174.900 -0.123 0.000 1.215 101 G CA -0.352 44.521 45.100 -0.378 0.000 0.777 101 G HN 0.634 nan 8.290 nan 0.000 0.638 102 T N 1.483 115.977 114.554 -0.101 0.000 2.906 102 T HA 0.520 4.871 4.350 0.002 0.000 0.302 102 T C 0.387 175.145 174.700 0.097 0.000 1.002 102 T CA -0.624 61.509 62.100 0.055 0.000 0.988 102 T CB 1.264 70.217 68.868 0.143 0.000 0.972 102 T HN 0.767 nan 8.240 nan 0.000 0.447 103 R N 3.065 123.613 120.500 0.079 0.000 2.340 103 R HA 0.532 4.874 4.340 0.002 0.000 0.300 103 R C -1.167 175.247 176.300 0.190 0.000 1.069 103 R CA -0.281 55.894 56.100 0.124 0.000 0.984 103 R CB 0.492 30.841 30.300 0.082 0.000 1.003 103 R HN 0.380 nan 8.270 nan 0.000 0.459 104 V N 5.843 125.924 119.914 0.279 0.000 2.326 104 V HA 0.163 4.284 4.120 0.002 0.000 0.281 104 V C -0.671 175.696 176.094 0.455 0.000 1.015 104 V CA -0.661 61.829 62.300 0.317 0.000 0.823 104 V CB 1.195 33.200 31.823 0.303 0.000 1.009 104 V HN 0.928 nan 8.190 nan 0.000 0.436 105 D N 3.765 124.421 120.400 0.426 0.000 2.414 105 D HA 0.477 5.119 4.640 0.002 0.000 0.241 105 D C -0.263 176.200 176.300 0.271 0.000 1.008 105 D CA -0.794 53.444 54.000 0.396 0.000 1.001 105 D CB 1.803 42.844 40.800 0.401 0.000 1.277 105 D HN 0.176 nan 8.370 nan 0.000 0.538 106 V N 0.832 120.593 119.914 -0.254 0.000 2.485 106 V HA 0.075 4.196 4.120 0.002 0.000 0.287 106 V C 1.091 177.107 176.094 -0.130 0.000 1.022 106 V CA -0.151 61.852 62.300 -0.495 0.000 1.067 106 V CB -0.102 31.281 31.823 -0.734 0.000 0.967 106 V HN 0.514 nan 8.190 nan 0.000 0.479 107 R N 6.125 126.620 120.500 -0.009 0.000 2.490 107 R HA 0.554 4.895 4.340 0.002 0.000 0.280 107 R C 0.073 176.243 176.300 -0.217 0.000 1.077 107 R CA -0.411 55.686 56.100 -0.004 0.000 1.065 107 R CB 0.637 31.000 30.300 0.105 0.000 1.003 107 R HN 0.945 nan 8.270 nan 0.000 0.470 108 R N 0.274 120.525 120.500 -0.414 0.000 2.795 108 R HA 0.341 4.682 4.340 0.002 0.000 0.268 108 R C -1.093 175.087 176.300 -0.199 0.000 1.041 108 R CA -0.942 54.938 56.100 -0.368 0.000 0.927 108 R CB 0.420 30.402 30.300 -0.529 0.000 1.235 108 R HN 0.572 nan 8.270 nan 0.000 0.463 109 T N -0.289 114.207 114.554 -0.098 0.000 2.903 109 T HA 0.194 4.545 4.350 0.002 0.000 0.314 109 T C 0.700 175.474 174.700 0.123 0.000 1.078 109 T CA -0.764 61.350 62.100 0.023 0.000 1.114 109 T CB 0.677 69.552 68.868 0.012 0.000 0.987 109 T HN 0.307 nan 8.240 nan 0.000 0.548 110 V N 1.753 121.786 119.914 0.197 0.000 2.655 110 V HA 0.455 4.576 4.120 0.002 0.000 0.300 110 V C 0.626 176.858 176.094 0.231 0.000 1.044 110 V CA -0.029 62.445 62.300 0.289 0.000 1.095 110 V CB 0.167 32.121 31.823 0.218 0.000 0.952 110 V HN 1.234 nan 8.190 nan 0.000 0.485 111 A N 4.484 127.481 122.820 0.294 0.000 2.402 111 A HA 0.818 5.139 4.320 0.002 0.000 0.291 111 A C -0.122 177.552 177.584 0.149 0.000 1.051 111 A CA -0.157 51.995 52.037 0.191 0.000 0.716 111 A CB 1.249 20.345 19.000 0.161 0.000 1.223 111 A HN 1.292 nan 8.150 nan 0.000 0.425 112 A N 4.009 126.868 122.820 0.064 0.000 2.386 112 A HA 0.732 5.053 4.320 0.002 0.000 0.248 112 A C -2.242 175.294 177.584 -0.080 0.000 1.082 112 A CA -1.272 50.718 52.037 -0.079 0.000 0.789 112 A CB -0.239 18.752 19.000 -0.015 0.000 1.025 112 A HN 0.602 nan 8.150 nan 0.000 0.490 113 P HA 0.179 nan 4.420 nan 0.000 0.280 113 P C -0.601 176.664 177.300 -0.059 0.000 1.244 113 P CA -0.121 62.944 63.100 -0.057 0.000 0.784 113 P CB 1.002 32.519 31.700 -0.305 0.000 0.913 114 S N 1.646 117.364 115.700 0.030 0.000 2.474 114 S HA 0.264 4.735 4.470 0.002 0.000 0.276 114 S C 0.363 174.836 174.600 -0.211 0.000 1.227 114 S CA -0.514 57.630 58.200 -0.093 0.000 1.050 114 S CB 0.253 63.532 63.200 0.132 0.000 0.939 114 S HN 0.211 nan 8.310 nan 0.000 0.490 115 V N 4.637 124.274 119.914 -0.462 0.000 2.532 115 V HA 0.603 4.725 4.120 0.002 0.000 0.295 115 V C -0.723 174.945 176.094 -0.711 0.000 1.041 115 V CA -0.533 61.542 62.300 -0.375 0.000 0.926 115 V CB 0.791 32.460 31.823 -0.256 0.000 0.992 115 V HN 0.760 nan 8.190 nan 0.000 0.457 116 F N 3.867 123.759 119.950 -0.096 0.000 2.581 116 F HA 0.617 5.145 4.527 0.002 0.000 0.311 116 F C -0.332 175.302 175.800 -0.276 0.000 1.113 116 F CA -0.461 57.402 58.000 -0.229 0.000 0.935 116 F CB 1.901 40.727 39.000 -0.290 0.000 1.232 116 F HN 0.319 nan 8.300 nan 0.000 0.445 117 I N 3.251 123.735 120.570 -0.143 0.000 2.433 117 I HA 0.561 4.733 4.170 0.002 0.000 0.292 117 I C -1.651 174.347 176.117 -0.198 0.000 1.001 117 I CA -0.627 60.674 61.300 0.001 0.000 1.119 117 I CB 1.033 39.168 38.000 0.226 0.000 1.289 117 I HN 0.436 nan 8.210 nan 0.000 0.438 118 F N 8.575 128.645 119.950 0.201 0.000 2.449 118 F HA 0.555 5.083 4.527 0.002 0.000 0.342 118 F C -2.105 173.654 175.800 -0.067 0.000 1.127 118 F CA -2.115 55.903 58.000 0.030 0.000 0.975 118 F CB 1.253 40.277 39.000 0.041 0.000 1.146 118 F HN 0.280 nan 8.300 nan 0.000 0.444 119 P HA 0.237 nan 4.420 nan 0.000 0.278 119 P C -2.689 174.528 177.300 -0.139 0.000 1.266 119 P CA -1.737 61.124 63.100 -0.397 0.000 0.807 119 P CB 0.391 31.491 31.700 -1.000 0.000 1.094 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C 0.152 177.369 177.300 -0.139 0.000 1.218 120 P CA 0.177 63.152 63.100 -0.209 0.000 0.780 120 P CB 0.268 31.711 31.700 -0.429 0.000 0.901 121 S N 0.953 116.589 115.700 -0.106 0.000 2.592 121 S HA 0.106 4.577 4.470 0.002 0.000 0.271 121 S C 0.800 175.365 174.600 -0.058 0.000 1.326 121 S CA -0.417 57.742 58.200 -0.069 0.000 1.024 121 S CB 0.453 63.617 63.200 -0.061 0.000 0.921 121 S HN 0.330 nan 8.310 nan 0.000 0.527 122 D N 0.779 121.161 120.400 -0.029 0.000 2.264 122 D HA -0.070 4.571 4.640 0.002 0.000 0.208 122 D C 1.615 177.904 176.300 -0.019 0.000 0.966 122 D CA 0.813 54.807 54.000 -0.011 0.000 0.864 122 D CB -0.129 40.675 40.800 0.006 0.000 0.933 122 D HN 0.813 nan 8.370 nan 0.000 0.499 123 E N 0.601 120.785 120.200 -0.027 0.000 2.106 123 E HA -0.190 4.161 4.350 0.002 0.000 0.192 123 E C 1.904 178.483 176.600 -0.035 0.000 0.984 123 E CA 0.694 57.077 56.400 -0.027 0.000 0.806 123 E CB 0.171 29.853 29.700 -0.030 0.000 0.750 123 E HN 0.314 nan 8.360 nan 0.000 0.458 124 Q N 0.384 120.153 119.800 -0.051 0.000 2.049 124 Q HA -0.115 4.226 4.340 0.002 0.000 0.198 124 Q C 2.459 178.424 176.000 -0.058 0.000 0.971 124 Q CA 0.763 56.529 55.803 -0.062 0.000 0.833 124 Q CB -0.055 28.630 28.738 -0.088 0.000 0.896 124 Q HN 0.288 nan 8.270 nan 0.000 0.434 125 L N 0.844 122.029 121.223 -0.063 0.000 2.137 125 L HA -0.255 4.086 4.340 0.002 0.000 0.213 125 L C 2.382 179.246 176.870 -0.010 0.000 1.085 125 L CA 1.500 56.317 54.840 -0.039 0.000 0.760 125 L CB -0.339 41.714 42.059 -0.009 0.000 0.893 125 L HN 0.205 nan 8.230 nan 0.000 0.434 126 K N -0.284 120.110 120.400 -0.010 0.000 2.148 126 K HA -0.110 4.211 4.320 0.002 0.000 0.204 126 K C 2.110 178.706 176.600 -0.007 0.000 1.050 126 K CA 1.552 57.837 56.287 -0.003 0.000 0.942 126 K CB -0.148 32.349 32.500 -0.005 0.000 0.724 126 K HN 0.391 nan 8.250 nan 0.000 0.446 127 S N -0.594 115.096 115.700 -0.016 0.000 2.603 127 S HA 0.100 4.571 4.470 0.002 0.000 0.220 127 S C 1.350 175.942 174.600 -0.013 0.000 0.967 127 S CA 0.388 58.579 58.200 -0.016 0.000 0.920 127 S CB 0.266 63.452 63.200 -0.023 0.000 0.773 127 S HN 0.442 nan 8.310 nan 0.000 0.529 128 G N -0.305 108.489 108.800 -0.010 0.000 2.159 128 G HA2 -0.174 3.787 3.960 0.002 0.000 0.227 128 G HA3 -0.174 3.787 3.960 0.002 0.000 0.227 128 G C 0.089 174.982 174.900 -0.011 0.000 0.986 128 G CA 0.094 45.192 45.100 -0.003 0.000 0.651 128 G HN 0.661 nan 8.290 nan 0.000 0.523 129 T N 0.002 114.536 114.554 -0.034 0.000 2.906 129 T HA 0.788 5.139 4.350 0.002 0.000 0.295 129 T C -0.364 174.267 174.700 -0.115 0.000 1.061 129 T CA 0.343 62.409 62.100 -0.057 0.000 1.000 129 T CB 2.045 70.880 68.868 -0.056 0.000 1.103 129 T HN 1.504 nan 8.240 nan 0.000 0.486 130 A N 1.759 124.480 122.820 -0.165 0.000 2.375 130 A HA 0.710 5.031 4.320 0.002 0.000 0.291 130 A C -0.356 177.047 177.584 -0.301 0.000 1.160 130 A CA -0.648 51.188 52.037 -0.336 0.000 0.747 130 A CB 0.944 19.596 19.000 -0.580 0.000 1.170 130 A HN 0.621 nan 8.150 nan 0.000 0.458 131 S N 1.285 116.827 115.700 -0.263 0.000 2.456 131 S HA 0.540 5.011 4.470 0.002 0.000 0.316 131 S C -0.218 174.275 174.600 -0.179 0.000 1.089 131 S CA -0.460 57.620 58.200 -0.200 0.000 1.101 131 S CB 1.274 64.397 63.200 -0.129 0.000 0.995 131 S HN 0.601 nan 8.310 nan 0.000 0.468 132 V N 4.061 123.854 119.914 -0.202 0.000 2.394 132 V HA 0.503 4.624 4.120 0.002 0.000 0.282 132 V C -0.181 175.989 176.094 0.126 0.000 1.031 132 V CA -0.679 61.600 62.300 -0.035 0.000 0.881 132 V CB 1.433 33.190 31.823 -0.109 0.000 0.982 132 V HN 0.626 nan 8.190 nan 0.000 0.451 133 V N 3.912 124.071 119.914 0.408 0.000 2.495 133 V HA 0.426 4.548 4.120 0.002 0.000 0.298 133 V C -0.177 176.342 176.094 0.708 0.000 1.031 133 V CA -0.458 62.153 62.300 0.518 0.000 0.871 133 V CB 1.815 33.819 31.823 0.303 0.000 0.988 133 V HN 1.031 nan 8.190 nan 0.000 0.432 134 c N 6.654 125.628 118.600 0.624 0.000 2.382 134 c HA 0.841 5.412 4.570 0.002 0.000 0.327 134 c C -0.617 173.663 174.090 0.317 0.000 1.250 134 c CA -0.578 55.949 56.329 0.329 0.000 1.707 134 c CB 0.713 43.174 42.510 -0.081 0.000 2.272 134 c HN 0.842 nan 8.230 nan 0.000 0.506 135 L N 6.459 127.878 121.223 0.327 0.000 2.356 135 L HA 0.766 5.107 4.340 0.002 0.000 0.277 135 L C -1.446 175.597 176.870 0.290 0.000 0.996 135 L CA -0.187 54.864 54.840 0.352 0.000 0.822 135 L CB 1.444 43.797 42.059 0.490 0.000 1.256 135 L HN 0.557 nan 8.230 nan 0.000 0.413 136 L N 5.690 127.052 121.223 0.231 0.000 2.301 136 L HA 0.496 4.838 4.340 0.002 0.000 0.278 136 L C 0.013 177.123 176.870 0.399 0.000 1.022 136 L CA 0.082 55.016 54.840 0.156 0.000 0.854 136 L CB 0.833 42.812 42.059 -0.135 0.000 1.226 136 L HN 0.657 nan 8.230 nan 0.000 0.429 137 N N 3.226 122.156 118.700 0.382 0.000 2.438 137 N HA 0.146 4.887 4.740 0.002 0.000 0.282 137 N C -0.567 175.140 175.510 0.327 0.000 1.037 137 N CA -0.413 52.854 53.050 0.361 0.000 0.942 137 N CB 0.848 39.549 38.487 0.355 0.000 1.136 137 N HN 0.498 nan 8.380 nan 0.000 0.481 138 N N 2.237 121.061 118.700 0.206 0.000 2.629 138 N HA -0.228 4.513 4.740 0.002 0.000 0.278 138 N C -1.048 174.553 175.510 0.152 0.000 1.102 138 N CA 1.026 54.127 53.050 0.085 0.000 0.759 138 N CB -1.436 37.091 38.487 0.067 0.000 0.911 138 N HN 0.420 nan 8.380 nan 0.000 0.553 139 F N -1.184 118.821 119.950 0.093 0.000 2.613 139 F HA 0.870 5.399 4.527 0.002 0.000 0.342 139 F C -0.254 175.721 175.800 0.293 0.000 1.066 139 F CA -1.487 56.539 58.000 0.044 0.000 1.002 139 F CB 1.235 40.100 39.000 -0.226 0.000 1.319 139 F HN 0.085 nan 8.300 nan 0.000 0.495 140 Y N 0.913 121.445 120.300 0.386 0.000 2.393 140 Y HA 0.365 4.916 4.550 0.002 0.000 0.320 140 Y C -3.002 173.179 175.900 0.469 0.000 1.241 140 Y CA -1.987 56.348 58.100 0.392 0.000 1.122 140 Y CB 1.953 40.529 38.460 0.194 0.000 1.322 140 Y HN 0.556 nan 8.280 nan 0.000 0.441 141 P HA 0.097 nan 4.420 nan 0.000 0.273 141 P C 0.141 177.359 177.300 -0.137 0.000 1.250 141 P CA -0.101 62.493 63.100 -0.844 0.000 0.793 141 P CB 0.950 32.304 31.700 -0.577 0.000 1.011 142 R N 0.371 120.649 120.500 -0.370 0.000 2.397 142 R HA -0.124 4.217 4.340 0.002 0.000 0.213 142 R C -0.024 176.263 176.300 -0.022 0.000 1.102 142 R CA 0.883 56.696 56.100 -0.477 0.000 1.040 142 R CB -0.187 29.262 30.300 -1.420 0.000 0.844 142 R HN 0.510 nan 8.270 nan 0.000 0.478 143 E N 0.554 120.746 120.200 -0.012 0.000 2.001 143 E HA 0.358 4.710 4.350 0.002 0.000 0.279 143 E C -0.965 175.639 176.600 0.008 0.000 1.045 143 E CA -0.328 56.058 56.400 -0.024 0.000 0.833 143 E CB 1.616 31.250 29.700 -0.111 0.000 1.077 143 E HN 0.279 nan 8.360 nan 0.000 0.397 144 A N 3.669 126.514 122.820 0.041 0.000 2.469 144 A HA 0.678 4.999 4.320 0.002 0.000 0.299 144 A C -1.003 176.545 177.584 -0.060 0.000 1.098 144 A CA -0.865 51.146 52.037 -0.044 0.000 0.737 144 A CB 1.639 20.477 19.000 -0.271 0.000 1.312 144 A HN 0.446 nan 8.150 nan 0.000 0.414 145 K N 1.043 121.395 120.400 -0.080 0.000 2.397 145 K HA 0.664 4.986 4.320 0.002 0.000 0.253 145 K C -1.963 174.581 176.600 -0.094 0.000 0.932 145 K CA -0.417 55.832 56.287 -0.063 0.000 0.795 145 K CB 2.005 34.474 32.500 -0.051 0.000 1.159 145 K HN 0.440 nan 8.250 nan 0.000 0.424 146 V N 3.784 123.649 119.914 -0.081 0.000 2.444 146 V HA 0.270 4.391 4.120 0.002 0.000 0.294 146 V C -0.992 175.030 176.094 -0.121 0.000 1.022 146 V CA -0.645 61.568 62.300 -0.145 0.000 0.850 146 V CB 1.532 33.274 31.823 -0.135 0.000 0.992 146 V HN 0.773 nan 8.190 nan 0.000 0.426 147 Q N 4.297 123.990 119.800 -0.179 0.000 2.339 147 Q HA 0.408 4.749 4.340 0.002 0.000 0.268 147 Q C -1.527 174.400 176.000 -0.123 0.000 1.027 147 Q CA -0.268 55.484 55.803 -0.085 0.000 0.759 147 Q CB 1.084 29.791 28.738 -0.052 0.000 1.244 147 Q HN 0.628 nan 8.270 nan 0.000 0.464 148 W N 3.681 124.988 121.300 0.012 0.000 2.261 148 W HA 0.473 5.134 4.660 0.002 0.000 0.323 148 W C 0.023 176.533 176.519 -0.015 0.000 1.243 148 W CA -0.253 57.102 57.345 0.018 0.000 1.210 148 W CB 1.051 30.539 29.460 0.046 0.000 1.149 148 W HN 0.358 nan 8.180 nan 0.000 0.562 149 K N 2.193 122.731 120.400 0.230 0.000 2.482 149 K HA 0.576 4.897 4.320 0.002 0.000 0.251 149 K C -1.535 175.059 176.600 -0.009 0.000 0.936 149 K CA -1.031 55.296 56.287 0.067 0.000 0.791 149 K CB 2.451 34.948 32.500 -0.006 0.000 1.213 149 K HN 0.105 nan 8.250 nan 0.000 0.428 150 V N 2.950 122.779 119.914 -0.142 0.000 2.376 150 V HA 0.124 4.245 4.120 0.002 0.000 0.287 150 V C -0.275 175.595 176.094 -0.373 0.000 1.015 150 V CA -0.640 61.418 62.300 -0.403 0.000 0.834 150 V CB 1.213 32.739 31.823 -0.497 0.000 1.001 150 V HN 0.875 nan 8.190 nan 0.000 0.428 151 D N 4.560 124.754 120.400 -0.344 0.000 2.708 151 D HA -0.209 4.432 4.640 0.002 0.000 0.236 151 D C 1.044 177.264 176.300 -0.133 0.000 1.146 151 D CA 1.266 55.147 54.000 -0.200 0.000 0.662 151 D CB -0.676 40.046 40.800 -0.129 0.000 1.059 151 D HN 0.859 nan 8.370 nan 0.000 0.428 152 N N -3.161 115.465 118.700 -0.124 0.000 2.965 152 N HA -0.220 4.521 4.740 0.002 0.000 0.232 152 N C 0.262 175.731 175.510 -0.069 0.000 0.913 152 N CA 1.367 54.369 53.050 -0.080 0.000 0.981 152 N CB -1.261 37.190 38.487 -0.060 0.000 1.077 152 N HN 0.571 nan 8.380 nan 0.000 0.589 153 A N 0.612 123.376 122.820 -0.093 0.000 2.354 153 A HA 0.542 4.863 4.320 0.002 0.000 0.269 153 A C 0.406 177.962 177.584 -0.046 0.000 1.109 153 A CA -0.229 51.765 52.037 -0.072 0.000 0.800 153 A CB 0.503 19.442 19.000 -0.103 0.000 1.045 153 A HN 0.200 nan 8.150 nan 0.000 0.489 154 L N 1.927 123.139 121.223 -0.018 0.000 2.331 154 L HA 0.256 4.597 4.340 0.002 0.000 0.278 154 L C 0.106 176.993 176.870 0.029 0.000 1.106 154 L CA 0.283 55.132 54.840 0.014 0.000 0.824 154 L CB 1.088 43.155 42.059 0.014 0.000 1.142 154 L HN 0.647 nan 8.230 nan 0.000 0.443 155 Q N 2.572 122.419 119.800 0.079 0.000 2.235 155 Q HA 0.510 4.851 4.340 0.002 0.000 0.250 155 Q C -0.738 175.312 176.000 0.084 0.000 0.909 155 Q CA -0.177 55.674 55.803 0.080 0.000 0.910 155 Q CB 1.812 30.628 28.738 0.130 0.000 1.223 155 Q HN 0.566 nan 8.270 nan 0.000 0.432 156 S N -0.602 115.128 115.700 0.051 0.000 2.546 156 S HA 0.563 5.035 4.470 0.002 0.000 0.272 156 S C 0.306 174.925 174.600 0.033 0.000 1.140 156 S CA 0.330 58.559 58.200 0.049 0.000 0.920 156 S CB 1.076 64.299 63.200 0.037 0.000 1.083 156 S HN 0.861 nan 8.310 nan 0.000 0.476 157 G N 3.433 112.254 108.800 0.035 0.000 2.184 157 G HA2 -0.268 3.693 3.960 0.002 0.000 0.264 157 G HA3 -0.268 3.693 3.960 0.002 0.000 0.264 157 G C 0.035 174.941 174.900 0.010 0.000 0.975 157 G CA 0.760 45.874 45.100 0.023 0.000 0.642 157 G HN 1.127 nan 8.290 nan 0.000 0.536 158 N N -0.128 118.572 118.700 -0.001 0.000 2.351 158 N HA 0.426 5.167 4.740 0.002 0.000 0.254 158 N C 0.093 175.554 175.510 -0.081 0.000 1.241 158 N CA 0.494 53.521 53.050 -0.038 0.000 0.883 158 N CB 0.404 38.860 38.487 -0.052 0.000 1.202 158 N HN 0.898 nan 8.380 nan 0.000 0.512 159 S N -1.209 114.476 115.700 -0.025 0.000 2.564 159 S HA 0.610 5.081 4.470 0.002 0.000 0.274 159 S C -1.134 173.501 174.600 0.058 0.000 1.124 159 S CA -0.795 57.399 58.200 -0.010 0.000 0.869 159 S CB 2.379 65.625 63.200 0.077 0.000 1.105 159 S HN 0.120 nan 8.310 nan 0.000 0.472 160 Q N 0.380 120.227 119.800 0.078 0.000 2.359 160 Q HA 0.517 4.858 4.340 0.002 0.000 0.274 160 Q C -1.211 174.864 176.000 0.124 0.000 1.074 160 Q CA -0.641 55.213 55.803 0.084 0.000 0.810 160 Q CB 2.815 31.583 28.738 0.051 0.000 1.342 160 Q HN 0.773 nan 8.270 nan 0.000 0.427 161 E N 0.348 120.618 120.200 0.117 0.000 2.264 161 E HA 0.673 5.024 4.350 0.002 0.000 0.260 161 E C -1.203 175.463 176.600 0.110 0.000 0.961 161 E CA -0.633 55.846 56.400 0.131 0.000 0.834 161 E CB 2.207 31.982 29.700 0.126 0.000 1.230 161 E HN 0.314 nan 8.360 nan 0.000 0.412 162 S N 0.623 116.397 115.700 0.123 0.000 2.584 162 S HA 0.339 4.810 4.470 0.002 0.000 0.280 162 S C -1.658 173.025 174.600 0.138 0.000 1.162 162 S CA -0.650 57.617 58.200 0.111 0.000 0.951 162 S CB 0.956 64.212 63.200 0.093 0.000 1.108 162 S HN 0.206 nan 8.310 nan 0.000 0.464 163 V N 4.250 124.245 119.914 0.135 0.000 2.581 163 V HA 0.638 4.760 4.120 0.002 0.000 0.303 163 V C 0.871 177.056 176.094 0.151 0.000 1.041 163 V CA -0.605 61.797 62.300 0.169 0.000 0.907 163 V CB 1.925 33.846 31.823 0.164 0.000 0.994 163 V HN 1.000 nan 8.190 nan 0.000 0.442 164 T N 0.824 115.474 114.554 0.159 0.000 2.788 164 T HA 0.399 4.750 4.350 0.002 0.000 0.280 164 T C -0.121 174.678 174.700 0.165 0.000 0.984 164 T CA -0.724 61.446 62.100 0.116 0.000 0.972 164 T CB 0.898 69.804 68.868 0.062 0.000 1.039 164 T HN 0.575 nan 8.240 nan 0.000 0.530 165 E N 0.837 121.093 120.200 0.094 0.000 2.313 165 E HA 0.111 4.462 4.350 0.002 0.000 0.272 165 E C 0.164 176.725 176.600 -0.065 0.000 1.038 165 E CA -0.376 56.084 56.400 0.100 0.000 0.863 165 E CB 0.975 30.708 29.700 0.056 0.000 1.060 165 E HN 0.702 nan 8.360 nan 0.000 0.402 166 Q N 1.650 121.330 119.800 -0.200 0.000 2.304 166 Q HA -0.153 4.188 4.340 0.002 0.000 0.315 166 Q C -0.602 175.186 176.000 -0.354 0.000 1.075 166 Q CA 0.464 55.853 55.803 -0.690 0.000 0.988 166 Q CB 0.351 28.747 28.738 -0.570 0.000 1.146 166 Q HN 0.342 nan 8.270 nan 0.000 0.383 167 D N 1.134 121.314 120.400 -0.366 0.000 2.383 167 D HA -0.013 4.628 4.640 0.002 0.000 0.252 167 D C 0.796 176.979 176.300 -0.195 0.000 1.166 167 D CA 0.435 54.303 54.000 -0.220 0.000 0.879 167 D CB 0.832 41.515 40.800 -0.195 0.000 1.164 167 D HN 0.562 nan 8.370 nan 0.000 0.462 168 S N 3.087 118.704 115.700 -0.137 0.000 2.547 168 S HA -0.145 4.326 4.470 0.002 0.000 0.235 168 S C 1.425 175.956 174.600 -0.115 0.000 0.980 168 S CA 0.642 58.770 58.200 -0.119 0.000 0.941 168 S CB 0.022 63.177 63.200 -0.076 0.000 0.763 168 S HN 0.585 nan 8.310 nan 0.000 0.532 169 K N 0.018 120.349 120.400 -0.116 0.000 2.443 169 K HA 0.183 4.504 4.320 0.002 0.000 0.200 169 K C 0.671 177.202 176.600 -0.115 0.000 1.278 169 K CA 0.576 56.804 56.287 -0.099 0.000 0.925 169 K CB 0.361 32.817 32.500 -0.073 0.000 1.225 169 K HN 0.130 nan 8.250 nan 0.000 0.514 170 D N 0.069 120.389 120.400 -0.134 0.000 2.262 170 D HA 0.098 4.739 4.640 0.002 0.000 0.212 170 D C -0.096 176.080 176.300 -0.206 0.000 0.964 170 D CA 0.779 54.694 54.000 -0.143 0.000 0.875 170 D CB 0.604 41.328 40.800 -0.127 0.000 0.996 170 D HN 0.041 nan 8.370 nan 0.000 0.497 171 S N -0.962 114.583 115.700 -0.259 0.000 3.593 171 S HA -0.141 4.330 4.470 0.002 0.000 0.301 171 S C 0.358 174.741 174.600 -0.362 0.000 1.209 171 S CA 0.792 58.783 58.200 -0.348 0.000 0.878 171 S CB -2.103 60.868 63.200 -0.383 0.000 1.000 171 S HN 0.531 nan 8.310 nan 0.000 0.578 172 T N -1.318 113.040 114.554 -0.328 0.000 2.937 172 T HA 0.813 5.165 4.350 0.002 0.000 0.283 172 T C -0.477 173.891 174.700 -0.554 0.000 1.012 172 T CA -0.650 61.294 62.100 -0.259 0.000 0.997 172 T CB 1.327 70.116 68.868 -0.131 0.000 1.136 172 T HN 0.154 nan 8.240 nan 0.000 0.551 173 Y N -0.781 119.255 120.300 -0.440 0.000 2.562 173 Y HA 0.679 5.230 4.550 0.002 0.000 0.343 173 Y C 0.321 175.739 175.900 -0.802 0.000 1.025 173 Y CA -0.888 56.854 58.100 -0.596 0.000 1.082 173 Y CB 2.717 40.746 38.460 -0.718 0.000 1.264 173 Y HN 0.751 nan 8.280 nan 0.000 0.478 174 S N 1.873 117.492 115.700 -0.134 0.000 2.541 174 S HA 0.644 5.115 4.470 0.002 0.000 0.280 174 S C -1.731 173.090 174.600 0.367 0.000 1.112 174 S CA -0.700 57.614 58.200 0.190 0.000 0.925 174 S CB 1.538 64.820 63.200 0.137 0.000 1.067 174 S HN 0.562 nan 8.310 nan 0.000 0.479 175 L N 2.381 123.930 121.223 0.544 0.000 2.386 175 L HA 0.784 5.125 4.340 0.002 0.000 0.271 175 L C -0.594 176.430 176.870 0.256 0.000 0.993 175 L CA -0.176 54.887 54.840 0.371 0.000 0.819 175 L CB 1.948 44.233 42.059 0.377 0.000 1.294 175 L HN 0.653 nan 8.230 nan 0.000 0.414 176 S N 2.822 118.647 115.700 0.209 0.000 2.478 176 S HA 0.645 5.116 4.470 0.002 0.000 0.312 176 S C -0.933 173.792 174.600 0.209 0.000 1.094 176 S CA -0.395 57.924 58.200 0.199 0.000 1.081 176 S CB 1.492 64.783 63.200 0.153 0.000 1.007 176 S HN 0.668 nan 8.310 nan 0.000 0.475 177 S N 3.237 119.102 115.700 0.275 0.000 2.532 177 S HA 0.684 5.155 4.470 0.002 0.000 0.299 177 S C -1.056 173.821 174.600 0.462 0.000 1.105 177 S CA -0.450 57.968 58.200 0.363 0.000 1.018 177 S CB 1.272 64.729 63.200 0.429 0.000 1.021 177 S HN 0.754 nan 8.310 nan 0.000 0.483 178 T N 5.148 119.870 114.554 0.280 0.000 2.791 178 T HA 0.411 4.762 4.350 0.002 0.000 0.288 178 T C -0.679 173.929 174.700 -0.153 0.000 0.999 178 T CA -0.424 61.736 62.100 0.100 0.000 0.952 178 T CB 0.905 69.796 68.868 0.038 0.000 0.938 178 T HN 0.560 nan 8.240 nan 0.000 0.444 179 L N 3.966 124.843 121.223 -0.577 0.000 2.276 179 L HA 0.624 4.966 4.340 0.002 0.000 0.286 179 L C -0.319 176.295 176.870 -0.426 0.000 1.061 179 L CA 0.402 54.739 54.840 -0.838 0.000 0.807 179 L CB 0.894 41.921 42.059 -1.720 0.000 1.177 179 L HN 0.566 nan 8.230 nan 0.000 0.429 180 T N 6.716 121.113 114.554 -0.262 0.000 2.809 180 T HA 0.678 5.029 4.350 0.002 0.000 0.284 180 T C -0.389 174.250 174.700 -0.103 0.000 0.992 180 T CA -0.358 61.644 62.100 -0.163 0.000 0.957 180 T CB 0.862 69.666 68.868 -0.107 0.000 0.942 180 T HN 0.507 nan 8.240 nan 0.000 0.439 181 L N 1.483 122.661 121.223 -0.075 0.000 2.277 181 L HA 0.703 5.044 4.340 0.002 0.000 0.254 181 L C 0.558 177.435 176.870 0.013 0.000 1.044 181 L CA -1.341 53.504 54.840 0.008 0.000 0.842 181 L CB 1.972 44.096 42.059 0.109 0.000 1.422 181 L HN 0.667 nan 8.230 nan 0.000 0.422 182 S N -0.873 114.860 115.700 0.055 0.000 2.614 182 S HA 0.178 4.649 4.470 0.002 0.000 0.265 182 S C 0.708 175.364 174.600 0.093 0.000 1.303 182 S CA -0.461 57.768 58.200 0.049 0.000 1.000 182 S CB 1.477 64.708 63.200 0.052 0.000 0.935 182 S HN 0.758 nan 8.310 nan 0.000 0.551 183 K N 0.944 121.387 120.400 0.073 0.000 2.057 183 K HA -0.109 4.212 4.320 0.002 0.000 0.207 183 K C 2.209 178.901 176.600 0.154 0.000 1.049 183 K CA 1.281 57.639 56.287 0.119 0.000 0.931 183 K CB -0.922 31.620 32.500 0.071 0.000 0.714 183 K HN 0.772 nan 8.250 nan 0.000 0.440 184 A N 1.667 124.545 122.820 0.096 0.000 1.883 184 A HA -0.248 4.073 4.320 0.002 0.000 0.217 184 A C 2.040 179.671 177.584 0.078 0.000 1.186 184 A CA 2.088 54.167 52.037 0.070 0.000 0.624 184 A CB -0.809 18.218 19.000 0.045 0.000 0.822 184 A HN 0.536 nan 8.150 nan 0.000 0.444 185 D N -2.068 118.404 120.400 0.120 0.000 2.117 185 D HA -0.168 4.473 4.640 0.002 0.000 0.198 185 D C 1.753 178.217 176.300 0.274 0.000 0.982 185 D CA 1.507 55.608 54.000 0.168 0.000 0.828 185 D CB -0.157 40.755 40.800 0.188 0.000 0.967 185 D HN 0.513 nan 8.370 nan 0.000 0.464 186 Y N 1.998 122.400 120.300 0.171 0.000 2.207 186 Y HA -0.140 4.412 4.550 0.002 0.000 0.287 186 Y C 1.739 177.787 175.900 0.247 0.000 1.156 186 Y CA 1.577 59.820 58.100 0.238 0.000 1.182 186 Y CB -0.173 38.319 38.460 0.053 0.000 0.979 186 Y HN -0.020 nan 8.280 nan 0.000 0.521 187 E N -0.175 120.046 120.200 0.035 0.000 2.511 187 E HA -0.064 4.287 4.350 0.002 0.000 0.196 187 E C 1.226 177.738 176.600 -0.146 0.000 1.066 187 E CA 0.197 56.541 56.400 -0.092 0.000 0.871 187 E CB -0.004 29.702 29.700 0.010 0.000 0.863 187 E HN 0.488 nan 8.360 nan 0.000 0.520 188 K N 0.146 120.397 120.400 -0.249 0.000 2.387 188 K HA 0.106 4.427 4.320 0.002 0.000 0.198 188 K C -0.337 175.766 176.600 -0.829 0.000 1.022 188 K CA 0.222 56.209 56.287 -0.500 0.000 1.128 188 K CB 0.366 32.529 32.500 -0.561 0.000 0.853 188 K HN 0.169 nan 8.250 nan 0.000 0.523 189 H N -1.689 117.339 119.070 -0.071 0.000 2.977 189 H HA 0.299 4.856 4.556 0.002 0.000 0.350 189 H C 0.220 175.454 175.328 -0.156 0.000 1.238 189 H CA -0.934 55.020 56.048 -0.156 0.000 1.124 189 H CB 1.670 31.254 29.762 -0.296 0.000 1.866 189 H HN -0.261 nan 8.280 nan 0.000 0.550 190 K N 0.217 120.569 120.400 -0.079 0.000 2.312 190 K HA 0.222 4.543 4.320 0.002 0.000 0.206 190 K C -0.246 176.269 176.600 -0.141 0.000 1.121 190 K CA 0.310 56.562 56.287 -0.058 0.000 0.923 190 K CB 0.875 33.354 32.500 -0.036 0.000 1.162 190 K HN 0.127 nan 8.250 nan 0.000 0.478 191 V N 3.331 123.083 119.914 -0.269 0.000 2.368 191 V HA 0.159 4.281 4.120 0.002 0.000 0.266 191 V C -0.979 174.793 176.094 -0.537 0.000 1.045 191 V CA -0.409 61.712 62.300 -0.300 0.000 0.899 191 V CB -0.258 31.456 31.823 -0.181 0.000 1.006 191 V HN 0.116 nan 8.190 nan 0.000 0.470 192 Y N 3.365 123.419 120.300 -0.411 0.000 2.342 192 Y HA 0.531 5.082 4.550 0.002 0.000 0.338 192 Y C 0.522 176.290 175.900 -0.219 0.000 0.965 192 Y CA -0.565 57.329 58.100 -0.342 0.000 1.159 192 Y CB 1.280 39.360 38.460 -0.634 0.000 1.157 192 Y HN 0.650 nan 8.280 nan 0.000 0.486 193 E N 1.919 122.162 120.200 0.072 0.000 2.238 193 E HA 0.514 4.866 4.350 0.002 0.000 0.267 193 E C -1.392 175.177 176.600 -0.051 0.000 0.887 193 E CA -0.928 55.482 56.400 0.017 0.000 0.769 193 E CB 2.135 31.808 29.700 -0.044 0.000 1.187 193 E HN 0.521 nan 8.360 nan 0.000 0.416 194 c N 3.123 121.584 118.600 -0.231 0.000 2.321 194 c HA 0.320 4.891 4.570 0.002 0.000 0.323 194 c C -0.369 173.520 174.090 -0.335 0.000 1.191 194 c CA -0.406 55.592 56.329 -0.551 0.000 1.455 194 c CB -0.504 41.600 42.510 -0.676 0.000 2.083 194 c HN 0.842 nan 8.230 nan 0.000 0.442 195 E N 4.230 124.255 120.200 -0.292 0.000 2.200 195 E HA 0.565 4.916 4.350 0.002 0.000 0.283 195 E C -1.152 175.329 176.600 -0.199 0.000 1.015 195 E CA -0.278 56.007 56.400 -0.192 0.000 0.819 195 E CB 1.287 30.909 29.700 -0.130 0.000 1.081 195 E HN 0.627 nan 8.360 nan 0.000 0.397 196 V N 4.220 124.032 119.914 -0.169 0.000 2.448 196 V HA 0.305 4.426 4.120 0.002 0.000 0.295 196 V C -0.288 175.741 176.094 -0.108 0.000 1.025 196 V CA -0.640 61.564 62.300 -0.160 0.000 0.859 196 V CB 1.936 33.647 31.823 -0.188 0.000 0.988 196 V HN 0.727 nan 8.190 nan 0.000 0.431 197 T N 4.922 119.423 114.554 -0.089 0.000 2.779 197 T HA 0.591 4.943 4.350 0.002 0.000 0.280 197 T C -0.807 173.887 174.700 -0.011 0.000 0.987 197 T CA -0.328 61.741 62.100 -0.051 0.000 0.966 197 T CB 0.596 69.430 68.868 -0.056 0.000 0.933 197 T HN 0.776 nan 8.240 nan 0.000 0.442 198 H N 1.621 120.627 119.070 -0.106 0.000 3.064 198 H HA 0.197 4.755 4.556 0.002 0.000 0.352 198 H C 0.508 175.807 175.328 -0.048 0.000 1.260 198 H CA -0.463 55.526 56.048 -0.097 0.000 1.160 198 H CB 1.976 31.650 29.762 -0.146 0.000 1.879 198 H HN 0.668 nan 8.280 nan 0.000 0.544 199 Q N 2.307 121.806 119.800 -0.502 0.000 2.152 199 Q HA -0.080 4.261 4.340 0.002 0.000 0.206 199 Q C 1.283 177.327 176.000 0.072 0.000 0.985 199 Q CA 2.061 57.739 55.803 -0.208 0.000 0.863 199 Q CB -0.282 28.269 28.738 -0.310 0.000 0.904 199 Q HN 0.786 nan 8.270 nan 0.000 0.422 200 G N 0.046 109.086 108.800 0.399 0.000 2.956 200 G HA2 0.169 4.130 3.960 0.002 0.000 0.207 200 G HA3 0.169 4.130 3.960 0.002 0.000 0.207 200 G C -0.015 174.980 174.900 0.159 0.000 1.162 200 G CA -0.170 45.097 45.100 0.277 0.000 0.796 200 G HN 0.162 nan 8.290 nan 0.000 0.527 201 L N 0.118 121.423 121.223 0.137 0.000 2.333 201 L HA 0.294 4.635 4.340 0.002 0.000 0.280 201 L C 1.230 178.117 176.870 0.028 0.000 1.004 201 L CA -0.669 54.205 54.840 0.056 0.000 0.820 201 L CB 2.100 44.179 42.059 0.034 0.000 1.247 201 L HN -0.030 nan 8.230 nan 0.000 0.416 202 S N 0.678 116.386 115.700 0.014 0.000 2.368 202 S HA -0.076 4.395 4.470 0.002 0.000 0.225 202 S C 0.699 175.296 174.600 -0.005 0.000 1.030 202 S CA 1.322 59.525 58.200 0.004 0.000 0.999 202 S CB 0.009 63.210 63.200 0.001 0.000 0.844 202 S HN 0.824 nan 8.310 nan 0.000 0.459 203 S N 0.051 115.744 115.700 -0.011 0.000 2.661 203 S HA 0.634 5.105 4.470 0.002 0.000 0.285 203 S C -3.390 171.193 174.600 -0.028 0.000 1.138 203 S CA -1.871 56.317 58.200 -0.020 0.000 0.855 203 S CB 1.055 64.242 63.200 -0.022 0.000 1.136 203 S HN -0.126 nan 8.310 nan 0.000 0.484 204 P HA 0.239 nan 4.420 nan 0.000 0.267 204 P C -0.740 176.523 177.300 -0.063 0.000 1.205 204 P CA -0.267 62.802 63.100 -0.052 0.000 0.765 204 P CB 0.508 32.175 31.700 -0.055 0.000 0.828 205 V N 4.380 124.246 119.914 -0.079 0.000 2.481 205 V HA 0.442 4.563 4.120 0.002 0.000 0.286 205 V C -0.413 175.615 176.094 -0.111 0.000 1.042 205 V CA 0.211 62.456 62.300 -0.092 0.000 0.928 205 V CB 1.287 33.044 31.823 -0.109 0.000 0.986 205 V HN 0.524 nan 8.190 nan 0.000 0.462 206 T N 7.192 121.685 114.554 -0.101 0.000 2.841 206 T HA 0.531 4.882 4.350 0.002 0.000 0.285 206 T C -0.877 173.765 174.700 -0.096 0.000 0.991 206 T CA -0.722 61.314 62.100 -0.106 0.000 0.966 206 T CB 1.259 70.076 68.868 -0.084 0.000 0.962 206 T HN 0.603 nan 8.240 nan 0.000 0.438 207 K N 2.615 122.953 120.400 -0.103 0.000 2.323 207 K HA 0.753 5.075 4.320 0.002 0.000 0.259 207 K C -0.293 176.310 176.600 0.005 0.000 0.947 207 K CA -0.622 55.627 56.287 -0.063 0.000 0.819 207 K CB 1.940 34.382 32.500 -0.096 0.000 1.109 207 K HN 0.839 nan 8.250 nan 0.000 0.429 208 S N 1.298 117.036 115.700 0.063 0.000 2.671 208 S HA 0.847 5.318 4.470 0.002 0.000 0.277 208 S C -0.841 173.915 174.600 0.260 0.000 1.165 208 S CA -0.928 57.341 58.200 0.115 0.000 0.822 208 S CB 1.311 64.513 63.200 0.003 0.000 1.150 208 S HN 0.484 nan 8.310 nan 0.000 0.479 209 F N -1.234 118.797 119.950 0.134 0.000 2.668 209 F HA 0.789 5.317 4.527 0.002 0.000 0.309 209 F C -1.547 174.356 175.800 0.170 0.000 1.117 209 F CA -1.073 57.008 58.000 0.135 0.000 0.951 209 F CB 0.924 40.013 39.000 0.148 0.000 1.323 209 F HN 0.494 nan 8.300 nan 0.000 0.451 210 N N 1.481 120.381 118.700 0.334 0.000 2.444 210 N HA 0.297 5.038 4.740 0.002 0.000 0.262 210 N C -1.060 174.666 175.510 0.358 0.000 0.974 210 N CA -0.698 52.477 53.050 0.207 0.000 0.933 210 N CB 1.408 39.972 38.487 0.128 0.000 1.137 210 N HN 0.694 nan 8.380 nan 0.000 0.498 211 R N 2.364 123.073 120.500 0.348 0.000 2.458 211 R HA 0.309 4.650 4.340 0.002 0.000 0.303 211 R C 0.703 177.114 176.300 0.186 0.000 1.013 211 R CA 1.115 57.421 56.100 0.344 0.000 1.026 211 R CB -0.395 29.992 30.300 0.145 0.000 0.948 211 R HN 0.810 nan 8.270 nan 0.000 0.417 212 G N 3.498 112.406 108.800 0.179 0.000 2.591 212 G HA2 -0.247 3.715 3.960 0.002 0.000 0.226 212 G HA3 -0.247 3.715 3.960 0.002 0.000 0.226 212 G C -0.807 174.161 174.900 0.113 0.000 1.598 212 G CA -0.189 44.978 45.100 0.112 0.000 1.349 212 G HN 0.688 nan 8.290 nan 0.000 0.493 213 E N 1.199 121.460 120.200 0.101 0.000 0.810 213 E HA -0.096 4.255 4.350 0.002 0.000 0.343 213 E C 0.312 176.962 176.600 0.082 0.000 0.616 213 E CA 0.728 57.182 56.400 0.090 0.000 1.281 213 E CB -1.024 28.741 29.700 0.108 0.000 0.490 213 E HN 0.599 nan 8.360 nan 0.000 0.353 214 C N 0.000 119.337 119.300 0.061 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.766 27.740 0.044 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568