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 2zec_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 17 V N 5.124 125.047 119.914 0.015 0.000 2.383 17 V HA 0.837 4.957 4.120 0.000 0.000 0.275 17 V C 0.935 177.033 176.094 0.008 0.000 1.036 17 V CA 0.680 62.990 62.300 0.015 0.000 0.889 17 V CB 0.630 32.460 31.823 0.012 0.000 0.985 17 V HN 1.192 nan 8.190 nan 0.000 0.459 18 G N 3.916 112.724 108.800 0.014 0.000 2.632 18 G HA2 0.341 4.301 3.960 0.000 0.000 0.224 18 G HA3 0.341 4.301 3.960 0.000 0.000 0.224 18 G C 0.528 175.441 174.900 0.022 0.000 1.341 18 G CA -0.361 44.746 45.100 0.012 0.000 0.880 18 G HN 2.272 nan 8.290 nan 0.000 0.566 19 G N -1.292 107.525 108.800 0.028 0.000 2.575 19 G HA2 0.410 4.370 3.960 0.000 0.000 0.267 19 G HA3 0.410 4.370 3.960 0.000 0.000 0.267 19 G C 0.095 175.038 174.900 0.072 0.000 1.264 19 G CA 1.899 47.038 45.100 0.065 0.000 0.935 19 G HN 2.884 nan 8.290 nan 0.000 0.568 20 Q N -0.908 118.947 119.800 0.092 0.000 2.782 20 Q HA 0.443 4.783 4.340 0.000 0.000 0.308 20 Q C -0.887 175.148 176.000 0.057 0.000 0.883 20 Q CA -0.600 55.247 55.803 0.072 0.000 0.755 20 Q CB 0.395 29.183 28.738 0.082 0.000 1.454 20 Q HN 0.803 nan 8.270 nan 0.000 0.452 21 E N 0.785 121.007 120.200 0.037 0.000 2.415 21 E HA 0.404 4.754 4.350 0.000 0.000 0.263 21 E C -0.342 176.263 176.600 0.009 0.000 0.995 21 E CA 0.171 56.577 56.400 0.009 0.000 0.915 21 E CB 0.622 30.328 29.700 0.010 0.000 0.951 21 E HN 0.547 nan 8.360 nan 0.000 0.449 22 A N 5.293 128.108 122.820 -0.009 0.000 2.409 22 A HA 0.294 4.614 4.320 0.000 0.000 0.262 22 A C -2.123 175.411 177.584 -0.083 0.000 1.113 22 A CA -1.334 50.712 52.037 0.015 0.000 0.790 22 A CB -0.030 19.045 19.000 0.125 0.000 1.046 22 A HN 0.350 nan 8.150 nan 0.000 0.496 23 P HA 0.121 nan 4.420 nan 0.000 0.269 23 P C 0.597 177.766 177.300 -0.217 0.000 1.217 23 P CA -0.175 62.825 63.100 -0.167 0.000 0.783 23 P CB 0.464 32.040 31.700 -0.207 0.000 0.898 24 R N 0.705 121.115 120.500 -0.150 0.000 2.189 24 R HA -0.080 4.260 4.340 0.000 0.000 0.223 24 R C 1.920 178.061 176.300 -0.265 0.000 1.092 24 R CA 1.713 57.740 56.100 -0.121 0.000 0.989 24 R CB -0.468 29.836 30.300 0.007 0.000 0.876 24 R HN 0.594 nan 8.270 nan 0.000 0.457 25 S N 0.200 115.693 115.700 -0.346 0.000 2.496 25 S HA 0.032 4.502 4.470 0.000 0.000 0.224 25 S C 0.587 174.732 174.600 -0.758 0.000 0.996 25 S CA 0.239 58.070 58.200 -0.616 0.000 0.927 25 S CB 0.150 63.157 63.200 -0.322 0.000 0.774 25 S HN 0.097 nan 8.310 nan 0.000 0.524 26 K N 0.540 120.459 120.400 -0.803 0.000 2.118 26 K HA 0.294 4.614 4.320 0.000 0.000 0.267 26 K C -0.898 174.987 176.600 -1.192 0.000 0.991 26 K CA -0.617 54.904 56.287 -1.277 0.000 0.916 26 K CB 0.396 31.788 32.500 -1.846 0.000 1.041 26 K HN 0.477 nan 8.250 nan 0.000 0.455 27 W N 0.586 121.248 121.300 -1.064 0.000 5.324 27 W HA -0.113 4.547 4.660 0.000 0.000 0.404 27 W C -1.684 174.053 176.519 -1.303 0.000 1.566 27 W CA -0.700 55.739 57.345 -1.510 0.000 0.927 27 W CB -1.726 27.190 29.460 -0.907 0.000 2.757 27 W HN 0.561 nan 8.180 nan 0.000 1.382 28 P HA -0.166 nan 4.420 nan 0.000 0.230 28 P C 1.172 178.341 177.300 -0.218 0.000 1.158 28 P CA 2.118 64.915 63.100 -0.504 0.000 0.769 28 P CB -0.214 31.240 31.700 -0.410 0.000 0.807 29 W N -0.353 120.983 121.300 0.060 0.000 3.077 29 W HA 0.328 4.988 4.660 0.000 0.000 0.266 29 W C 0.749 177.317 176.519 0.081 0.000 1.300 29 W CA -0.464 56.931 57.345 0.083 0.000 1.586 29 W CB -1.512 28.008 29.460 0.101 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.652 30 Q N 2.974 122.800 119.800 0.043 0.000 2.330 30 Q HA 0.301 4.641 4.340 0.000 0.000 0.279 30 Q C -0.128 175.994 176.000 0.204 0.000 1.024 30 Q CA 0.076 55.950 55.803 0.118 0.000 0.900 30 Q CB 1.042 29.722 28.738 -0.097 0.000 1.221 30 Q HN 0.266 nan 8.270 nan 0.000 0.396 31 V N 0.369 120.435 119.914 0.253 0.000 3.126 31 V HA 0.870 4.990 4.120 0.000 0.000 0.314 31 V C -0.819 175.456 176.094 0.301 0.000 1.138 31 V CA -0.642 61.802 62.300 0.240 0.000 1.034 31 V CB 2.053 33.959 31.823 0.138 0.000 1.075 31 V HN 0.727 nan 8.190 nan 0.000 0.442 32 S N 1.537 117.309 115.700 0.120 0.000 2.519 32 S HA 0.703 5.173 4.470 0.000 0.000 0.309 32 S C -0.828 173.714 174.600 -0.096 0.000 1.100 32 S CA -0.727 57.498 58.200 0.042 0.000 1.059 32 S CB 0.641 63.688 63.200 -0.255 0.000 1.008 32 S HN 0.799 nan 8.310 nan 0.000 0.478 33 L N 5.459 126.505 121.223 -0.295 0.000 2.276 33 L HA 0.624 4.964 4.340 0.000 0.000 0.286 33 L C 0.331 176.972 176.870 -0.383 0.000 1.061 33 L CA -0.814 53.769 54.840 -0.428 0.000 0.807 33 L CB 0.681 42.253 42.059 -0.812 0.000 1.177 33 L HN 0.479 nan 8.230 nan 0.000 0.429 34 R N 2.671 123.232 120.500 0.100 0.000 2.562 34 R HA 0.566 4.906 4.340 0.000 0.000 0.298 34 R C -0.870 175.808 176.300 0.630 0.000 0.961 34 R CA -0.760 55.562 56.100 0.370 0.000 0.881 34 R CB 2.653 33.152 30.300 0.333 0.000 1.159 34 R HN 0.386 nan 8.270 nan 0.000 0.450 35 V N 3.123 123.331 119.914 0.490 0.000 2.547 35 V HA 0.266 4.386 4.120 0.000 0.000 0.299 35 V C 0.096 176.152 176.094 -0.064 0.000 1.040 35 V CA -0.661 61.749 62.300 0.183 0.000 0.913 35 V CB 1.479 33.200 31.823 -0.171 0.000 0.992 35 V HN 0.717 nan 8.190 nan 0.000 0.449 36 H N 4.293 123.113 119.070 -0.417 0.000 2.771 36 H HA 0.569 5.125 4.556 0.000 0.000 0.364 36 H C 0.227 175.180 175.328 -0.625 0.000 1.133 36 H CA 1.037 56.464 56.048 -1.034 0.000 1.423 36 H CB 1.506 30.678 29.762 -0.983 0.000 1.425 36 H HN 1.026 nan 8.280 nan 0.000 0.606 37 G N 3.165 111.215 108.800 -1.249 0.000 2.452 37 G HA2 -0.031 3.929 3.960 0.000 0.000 0.224 37 G HA3 -0.031 3.929 3.960 0.000 0.000 0.224 37 G C -1.967 172.539 174.900 -0.656 0.000 1.208 37 G CA -0.312 44.360 45.100 -0.714 0.000 0.946 37 G HN 0.419 nan 8.290 nan 0.000 0.481 38 P HA 0.095 nan 4.420 nan 0.000 0.217 38 P C -0.066 177.174 177.300 -0.099 0.000 1.151 38 P CA 1.951 64.949 63.100 -0.170 0.000 0.849 38 P CB -0.206 31.481 31.700 -0.022 0.000 0.787 39 Y N -6.349 113.747 120.300 -0.340 0.000 2.638 39 Y HA 0.539 5.089 4.550 0.000 0.000 0.335 39 Y C -1.458 174.276 175.900 -0.278 0.000 1.155 39 Y CA -2.477 55.450 58.100 -0.288 0.000 1.046 39 Y CB -0.130 38.200 38.460 -0.217 0.000 1.303 39 Y HN -0.273 nan 8.280 nan 0.000 0.460 40 W N 3.996 125.269 121.300 -0.045 0.000 2.351 40 W HA 0.371 5.031 4.660 0.000 0.000 0.421 40 W C 0.197 176.716 176.519 0.000 0.000 1.000 40 W CA -0.196 57.122 57.345 -0.046 0.000 1.610 40 W CB 0.498 29.997 29.460 0.065 0.000 1.700 40 W HN 0.451 nan 8.180 nan 0.000 0.351 41 M N 3.032 122.543 119.600 -0.149 0.000 2.211 41 M HA 0.135 4.615 4.480 0.000 0.000 0.356 41 M C 0.280 176.721 176.300 0.235 0.000 1.216 41 M CA -0.569 54.659 55.300 -0.120 0.000 1.134 41 M CB 0.549 32.788 32.600 -0.601 0.000 1.564 41 M HN 0.381 nan 8.290 nan 0.000 0.463 42 H N 4.683 123.886 119.070 0.223 0.000 2.848 42 H HA 0.153 4.709 4.556 0.000 0.000 0.317 42 H C -0.286 175.120 175.328 0.130 0.000 1.046 42 H CA 0.494 56.566 56.048 0.040 0.000 1.470 42 H CB 0.377 30.027 29.762 -0.185 0.000 1.483 42 H HN 0.620 nan 8.280 nan 0.000 0.548 43 F N 1.182 120.851 119.950 -0.469 0.000 2.778 43 F HA 0.429 4.956 4.527 0.000 0.000 0.314 43 F C -0.377 175.188 175.800 -0.391 0.000 1.073 43 F CA -0.700 57.119 58.000 -0.301 0.000 1.218 43 F CB 0.060 38.976 39.000 -0.140 0.000 1.037 43 F HN 0.455 nan 8.300 nan 0.000 0.594 44 c N 0.507 118.325 118.600 -1.304 0.000 3.311 44 c HA 0.772 5.342 4.570 0.000 0.000 0.325 44 c C 0.613 174.402 174.090 -0.502 0.000 1.352 44 c CA -0.492 55.408 56.329 -0.716 0.000 1.308 44 c CB 1.189 43.347 42.510 -0.587 0.000 1.619 44 c HN 0.702 nan 8.230 nan 0.000 0.469 45 G N -0.124 108.623 108.800 -0.089 0.000 2.613 45 G HA2 0.830 4.790 3.960 0.000 0.000 0.303 45 G HA3 0.830 4.790 3.960 0.000 0.000 0.303 45 G C -0.199 174.705 174.900 0.008 0.000 1.312 45 G CA 0.230 45.387 45.100 0.095 0.000 1.036 45 G HN 1.473 nan 8.290 nan 0.000 0.513 46 G N -1.645 107.204 108.800 0.082 0.000 2.489 46 G HA2 0.641 4.601 3.960 0.000 0.000 0.305 46 G HA3 0.641 4.601 3.960 0.000 0.000 0.305 46 G C -0.980 174.006 174.900 0.143 0.000 1.311 46 G CA 0.415 45.560 45.100 0.076 0.000 0.813 46 G HN 1.622 nan 8.290 nan 0.000 0.480 47 S N -1.239 114.554 115.700 0.155 0.000 2.540 47 S HA 0.654 5.124 4.470 0.000 0.000 0.275 47 S C -1.236 173.493 174.600 0.215 0.000 1.123 47 S CA -0.658 57.677 58.200 0.224 0.000 0.907 47 S CB 1.968 65.282 63.200 0.190 0.000 1.081 47 S HN 1.169 nan 8.310 nan 0.000 0.476 48 L N 3.328 124.711 121.223 0.267 0.000 2.315 48 L HA 0.482 4.822 4.340 0.000 0.000 0.283 48 L C 0.690 177.704 176.870 0.240 0.000 1.089 48 L CA -0.200 54.788 54.840 0.247 0.000 0.833 48 L CB 0.248 42.451 42.059 0.240 0.000 1.170 48 L HN 0.841 nan 8.230 nan 0.000 0.442 49 I N 0.962 121.676 120.570 0.241 0.000 4.018 49 I HA 0.396 4.566 4.170 0.000 0.000 0.337 49 I C -0.004 176.291 176.117 0.296 0.000 1.327 49 I CA -0.322 61.105 61.300 0.212 0.000 1.100 49 I CB -0.054 38.047 38.000 0.168 0.000 1.025 49 I HN 0.688 nan 8.210 nan 0.000 0.396 50 H N -0.290 118.910 119.070 0.216 0.000 3.060 50 H HA 0.295 4.851 4.556 0.000 0.000 0.330 50 H C -2.707 172.755 175.328 0.224 0.000 1.305 50 H CA -0.879 55.307 56.048 0.230 0.000 1.209 50 H CB 1.644 31.585 29.762 0.298 0.000 1.913 50 H HN -0.355 nan 8.280 nan 0.000 0.534 51 P HA -0.136 nan 4.420 nan 0.000 0.220 51 P C 0.530 177.913 177.300 0.138 0.000 1.144 51 P CA 1.379 64.468 63.100 -0.018 0.000 0.800 51 P CB 0.266 31.881 31.700 -0.142 0.000 0.772 52 Q N -2.852 117.196 119.800 0.415 0.000 2.139 52 Q HA 0.149 4.489 4.340 0.000 0.000 0.219 52 Q C -1.020 174.881 176.000 -0.164 0.000 0.805 52 Q CA -0.215 55.653 55.803 0.108 0.000 1.024 52 Q CB 0.396 29.144 28.738 0.017 0.000 1.163 52 Q HN 0.100 nan 8.270 nan 0.000 0.485 53 W N -0.323 121.099 121.300 0.203 0.000 3.129 53 W HA 0.536 5.196 4.660 0.000 0.000 0.333 53 W C -1.182 175.403 176.519 0.110 0.000 1.141 53 W CA -0.710 56.700 57.345 0.109 0.000 1.224 53 W CB 1.561 31.053 29.460 0.054 0.000 1.393 53 W HN -0.335 nan 8.180 nan 0.000 0.499 54 V N 4.524 124.624 119.914 0.309 0.000 2.448 54 V HA 0.398 4.518 4.120 0.000 0.000 0.295 54 V C -0.698 175.519 176.094 0.204 0.000 1.025 54 V CA -1.017 61.411 62.300 0.214 0.000 0.859 54 V CB 1.452 33.353 31.823 0.131 0.000 0.988 54 V HN 0.387 nan 8.190 nan 0.000 0.431 55 L N 5.270 126.596 121.223 0.171 0.000 2.276 55 L HA 0.765 5.105 4.340 0.000 0.000 0.286 55 L C 0.101 177.027 176.870 0.094 0.000 1.061 55 L CA 1.208 56.132 54.840 0.140 0.000 0.807 55 L CB 1.447 43.581 42.059 0.125 0.000 1.177 55 L HN 0.848 nan 8.230 nan 0.000 0.429 56 T N 3.234 117.826 114.554 0.063 0.000 2.654 56 T HA 0.829 5.179 4.350 0.000 0.000 0.289 56 T C -1.175 173.487 174.700 -0.064 0.000 1.062 56 T CA -0.107 61.990 62.100 -0.004 0.000 1.041 56 T CB 1.193 70.043 68.868 -0.030 0.000 1.417 56 T HN 0.843 nan 8.240 nan 0.000 0.510 57 A N 0.560 123.285 122.820 -0.158 0.000 2.309 57 A HA 0.721 5.041 4.320 0.000 0.000 0.298 57 A C 1.467 178.814 177.584 -0.394 0.000 1.165 57 A CA 0.207 52.081 52.037 -0.271 0.000 0.821 57 A CB 0.331 19.113 19.000 -0.363 0.000 1.102 57 A HN 1.173 nan 8.150 nan 0.000 0.500 58 A N 1.300 123.796 122.820 -0.540 0.000 1.940 58 A HA -0.188 4.132 4.320 0.000 0.000 0.219 58 A C 1.805 178.896 177.584 -0.823 0.000 1.176 58 A CA 1.892 53.453 52.037 -0.793 0.000 0.631 58 A CB -1.026 17.159 19.000 -1.360 0.000 0.814 58 A HN 1.102 nan 8.150 nan 0.000 0.446 59 H N -1.881 116.757 119.070 -0.721 0.000 2.524 59 H HA -0.051 4.505 4.556 0.000 0.000 0.282 59 H C 1.790 177.098 175.328 -0.033 0.000 1.016 59 H CA 1.265 57.198 56.048 -0.192 0.000 1.270 59 H CB -0.685 29.127 29.762 0.083 0.000 1.394 59 H HN 0.430 nan 8.280 nan 0.000 0.568 60 c N 1.361 119.708 118.600 -0.422 0.000 2.432 60 c HA -0.010 4.560 4.570 0.000 0.000 0.280 60 c C 2.194 176.347 174.090 0.106 0.000 1.353 60 c CA 0.903 57.190 56.329 -0.069 0.000 1.766 60 c CB -0.498 41.958 42.510 -0.090 0.000 1.924 60 c HN 0.692 nan 8.230 nan 0.000 0.509 61 V N -2.244 117.669 119.914 -0.001 0.000 3.017 61 V HA 0.732 4.852 4.120 0.000 0.000 0.354 61 V C 0.204 176.308 176.094 0.016 0.000 1.389 61 V CA 0.431 62.745 62.300 0.024 0.000 1.163 61 V CB -0.362 31.492 31.823 0.051 0.000 1.178 61 V HN 0.364 nan 8.190 nan 0.000 0.547 62 G N 0.466 109.294 108.800 0.046 0.000 2.488 62 G HA2 0.577 4.538 3.960 0.000 0.000 0.301 62 G HA3 0.577 4.538 3.960 0.000 0.000 0.301 62 G C -3.002 172.052 174.900 0.257 0.000 1.339 62 G CA -0.144 45.043 45.100 0.145 0.000 0.803 62 G HN -0.013 nan 8.290 nan 0.000 0.482 63 P HA 0.142 nan 4.420 nan 0.000 0.245 63 P C -0.112 177.275 177.300 0.144 0.000 1.206 63 P CA 0.197 63.446 63.100 0.248 0.000 0.781 63 P CB -0.023 31.753 31.700 0.127 0.000 0.994 64 D N 1.195 121.646 120.400 0.085 0.000 2.390 64 D HA 0.048 4.688 4.640 0.000 0.000 0.249 64 D C 0.396 176.725 176.300 0.048 0.000 1.144 64 D CA -0.428 53.607 54.000 0.057 0.000 0.880 64 D CB 1.463 42.277 40.800 0.024 0.000 1.182 64 D HN -0.049 nan 8.370 nan 0.000 0.451 65 V N -0.093 119.849 119.914 0.046 0.000 2.585 65 V HA 0.174 4.294 4.120 0.000 0.000 0.296 65 V C 0.257 176.362 176.094 0.018 0.000 1.035 65 V CA -0.413 61.910 62.300 0.039 0.000 1.084 65 V CB 0.326 32.172 31.823 0.040 0.000 0.953 65 V HN 0.366 nan 8.190 nan 0.000 0.483 66 K N 2.644 123.053 120.400 0.015 0.000 2.123 66 K HA 0.396 4.716 4.320 0.000 0.000 0.248 66 K C -0.623 175.979 176.600 0.003 0.000 0.969 66 K CA -0.657 55.628 56.287 -0.003 0.000 0.882 66 K CB 1.594 34.090 32.500 -0.008 0.000 1.080 66 K HN 0.906 nan 8.250 nan 0.000 0.441 67 D N 1.815 122.212 120.400 -0.005 0.000 2.325 67 D HA 0.068 4.708 4.640 0.000 0.000 0.251 67 D C 0.861 177.173 176.300 0.020 0.000 1.196 67 D CA -0.297 53.704 54.000 0.002 0.000 0.866 67 D CB 0.759 41.551 40.800 -0.012 0.000 1.101 67 D HN 0.203 nan 8.370 nan 0.000 0.476 68 L N 4.087 125.324 121.223 0.023 0.000 2.127 68 L HA -0.091 4.249 4.340 0.000 0.000 0.211 68 L C 2.383 179.287 176.870 0.057 0.000 1.089 68 L CA 1.669 56.529 54.840 0.035 0.000 0.757 68 L CB -0.679 41.390 42.059 0.017 0.000 0.899 68 L HN 0.612 nan 8.230 nan 0.000 0.434 69 A N -0.853 121.994 122.820 0.045 0.000 2.121 69 A HA 0.023 4.343 4.320 0.000 0.000 0.218 69 A C 2.226 179.900 177.584 0.150 0.000 1.154 69 A CA 1.308 53.385 52.037 0.066 0.000 0.679 69 A CB -0.626 18.381 19.000 0.012 0.000 0.795 69 A HN 0.341 nan 8.150 nan 0.000 0.458 70 A N -1.554 121.341 122.820 0.125 0.000 2.307 70 A HA 0.528 4.848 4.320 0.000 0.000 0.218 70 A C 0.353 178.161 177.584 0.374 0.000 1.228 70 A CA 0.027 52.163 52.037 0.165 0.000 0.857 70 A CB -0.272 18.743 19.000 0.024 0.000 0.897 70 A HN 0.519 nan 8.150 nan 0.000 0.495 71 L N -0.009 121.429 121.223 0.358 0.000 2.362 71 L HA 0.725 5.065 4.340 0.000 0.000 0.271 71 L C -0.776 176.194 176.870 0.166 0.000 1.002 71 L CA -0.419 54.614 54.840 0.322 0.000 0.818 71 L CB 1.551 43.722 42.059 0.187 0.000 1.298 71 L HN 0.131 nan 8.230 nan 0.000 0.420 72 R N 3.002 123.554 120.500 0.086 0.000 2.774 72 R HA 0.719 5.059 4.340 0.000 0.000 0.272 72 R C -1.703 174.556 176.300 -0.068 0.000 1.000 72 R CA -0.817 55.189 56.100 -0.156 0.000 0.906 72 R CB 2.167 32.135 30.300 -0.554 0.000 1.227 72 R HN 0.444 nan 8.270 nan 0.000 0.468 73 V N 1.729 121.583 119.914 -0.100 0.000 2.513 73 V HA 0.350 4.470 4.120 0.000 0.000 0.299 73 V C -0.475 175.569 176.094 -0.084 0.000 1.035 73 V CA -0.726 61.534 62.300 -0.067 0.000 0.889 73 V CB 1.876 33.676 31.823 -0.039 0.000 0.988 73 V HN 0.615 nan 8.190 nan 0.000 0.440 74 Q N 3.745 123.504 119.800 -0.070 0.000 2.327 74 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 74 Q C -1.042 174.944 176.000 -0.024 0.000 1.022 74 Q CA -0.293 55.464 55.803 -0.076 0.000 0.773 74 Q CB 1.460 30.119 28.738 -0.131 0.000 1.251 74 Q HN 0.689 nan 8.270 nan 0.000 0.457 75 L N 1.888 123.110 121.223 -0.001 0.000 2.456 75 L HA 0.325 4.665 4.340 0.000 0.000 0.246 75 L C 0.935 177.847 176.870 0.070 0.000 1.238 75 L CA -0.616 54.251 54.840 0.043 0.000 0.826 75 L CB 0.196 42.274 42.059 0.033 0.000 1.150 75 L HN 0.660 nan 8.230 nan 0.000 0.514 76 R N 1.196 121.753 120.500 0.094 0.000 2.523 76 R HA -0.019 4.321 4.340 0.000 0.000 0.281 76 R C -0.685 175.693 176.300 0.130 0.000 0.969 76 R CA 0.677 56.861 56.100 0.139 0.000 1.093 76 R CB 0.203 30.519 30.300 0.027 0.000 0.917 76 R HN 0.564 nan 8.270 nan 0.000 0.408 77 E N 2.391 122.734 120.200 0.240 0.000 2.314 77 E HA 0.053 4.403 4.350 0.000 0.000 0.272 77 E C -0.037 176.719 176.600 0.261 0.000 0.884 77 E CA -0.773 55.731 56.400 0.174 0.000 0.753 77 E CB 1.957 31.678 29.700 0.036 0.000 1.213 77 E HN 0.520 nan 8.360 nan 0.000 0.432 78 Q N 0.610 120.478 119.800 0.113 0.000 2.123 78 Q HA -0.033 4.308 4.340 0.000 0.000 0.199 78 Q C -0.146 175.746 176.000 -0.180 0.000 0.966 78 Q CA 1.491 57.254 55.803 -0.065 0.000 0.845 78 Q CB 0.116 28.753 28.738 -0.169 0.000 0.907 78 Q HN 0.465 nan 8.270 nan 0.000 0.439 79 H N -1.011 118.207 119.070 0.247 0.000 2.744 79 H HA 0.338 4.894 4.556 0.000 0.000 0.339 79 H C -0.664 174.795 175.328 0.218 0.000 1.004 79 H CA -0.597 55.627 56.048 0.294 0.000 1.257 79 H CB 1.268 31.148 29.762 0.197 0.000 1.552 79 H HN -0.011 nan 8.280 nan 0.000 0.522 80 L N 4.232 125.490 121.223 0.059 0.000 2.578 80 L HA -0.223 4.117 4.340 0.000 0.000 0.279 80 L C 0.118 176.840 176.870 -0.246 0.000 1.227 80 L CA 0.882 55.361 54.840 -0.601 0.000 0.900 80 L CB -0.104 41.221 42.059 -1.225 0.000 1.144 80 L HN 0.955 nan 8.230 nan 0.000 0.496 81 Y N 1.005 121.243 120.300 -0.103 0.000 3.292 81 Y HA -0.309 4.241 4.550 0.000 0.000 0.425 81 Y C 0.142 175.938 175.900 -0.173 0.000 1.369 81 Y CA 0.205 58.203 58.100 -0.171 0.000 2.058 81 Y CB -1.911 36.367 38.460 -0.304 0.000 0.895 81 Y HN 0.451 nan 8.280 nan 0.000 0.449 82 Y N 3.614 124.025 120.300 0.185 0.000 2.531 82 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 82 Y C 0.821 176.773 175.900 0.087 0.000 1.024 82 Y CA -0.204 57.974 58.100 0.130 0.000 1.306 82 Y CB 0.315 38.851 38.460 0.126 0.000 1.149 82 Y HN 0.054 nan 8.280 nan 0.000 0.527 83 Q N 0.829 120.725 119.800 0.160 0.000 2.451 83 Q HA -0.202 4.138 4.340 0.000 0.000 0.292 83 Q C -1.309 174.726 176.000 0.059 0.000 1.390 83 Q CA 0.245 56.109 55.803 0.101 0.000 0.753 83 Q CB -1.408 27.395 28.738 0.109 0.000 1.128 83 Q HN 0.784 nan 8.270 nan 0.000 0.402 84 D N 1.020 121.446 120.400 0.042 0.000 2.382 84 D HA 0.220 4.861 4.640 0.000 0.000 0.245 84 D C 0.576 176.868 176.300 -0.014 0.000 1.120 84 D CA 0.285 54.289 54.000 0.006 0.000 0.890 84 D CB 0.579 41.394 40.800 0.024 0.000 1.201 84 D HN 0.202 nan 8.370 nan 0.000 0.433 85 Q N 1.974 121.749 119.800 -0.042 0.000 3.300 85 Q HA 0.277 4.617 4.340 0.000 0.000 0.271 85 Q C -1.028 174.918 176.000 -0.091 0.000 0.926 85 Q CA -0.370 55.401 55.803 -0.053 0.000 0.788 85 Q CB 0.244 28.963 28.738 -0.031 0.000 1.385 85 Q HN 0.377 nan 8.270 nan 0.000 0.424 86 L N 2.841 123.976 121.223 -0.147 0.000 2.410 86 L HA 0.296 4.636 4.340 0.000 0.000 0.273 86 L C -0.309 176.442 176.870 -0.198 0.000 1.152 86 L CA -0.032 54.677 54.840 -0.219 0.000 0.855 86 L CB 0.273 42.088 42.059 -0.407 0.000 1.129 86 L HN 0.365 nan 8.230 nan 0.000 0.463 87 L N 5.217 126.340 121.223 -0.166 0.000 2.307 87 L HA 0.532 4.872 4.340 0.000 0.000 0.284 87 L C -2.085 174.698 176.870 -0.144 0.000 1.023 87 L CA -2.074 52.688 54.840 -0.130 0.000 0.810 87 L CB 1.431 43.439 42.059 -0.085 0.000 1.231 87 L HN 0.385 nan 8.230 nan 0.000 0.423 88 P HA 0.178 nan 4.420 nan 0.000 0.274 88 P C -0.887 176.359 177.300 -0.090 0.000 1.246 88 P CA -0.331 62.703 63.100 -0.110 0.000 0.795 88 P CB 1.627 33.275 31.700 -0.087 0.000 1.006 89 V N 1.059 120.931 119.914 -0.071 0.000 2.540 89 V HA 0.163 4.284 4.120 0.000 0.000 0.302 89 V C 1.404 177.453 176.094 -0.076 0.000 1.035 89 V CA -0.019 62.235 62.300 -0.077 0.000 0.873 89 V CB 1.466 33.263 31.823 -0.043 0.000 0.992 89 V HN 0.732 nan 8.190 nan 0.000 0.428 90 S N 4.068 119.700 115.700 -0.114 0.000 2.483 90 S HA 0.320 4.790 4.470 0.000 0.000 0.221 90 S C 0.714 175.265 174.600 -0.081 0.000 1.030 90 S CA -0.088 58.054 58.200 -0.096 0.000 0.925 90 S CB 0.321 63.453 63.200 -0.113 0.000 0.795 90 S HN 0.647 nan 8.310 nan 0.000 0.511 91 R N 0.073 120.509 120.500 -0.108 0.000 2.584 91 R HA 0.577 4.917 4.340 0.000 0.000 0.276 91 R C -1.690 174.591 176.300 -0.032 0.000 1.046 91 R CA -0.472 55.593 56.100 -0.059 0.000 0.906 91 R CB 1.869 32.138 30.300 -0.052 0.000 1.215 91 R HN 0.247 nan 8.270 nan 0.000 0.449 92 I N 4.642 125.217 120.570 0.008 0.000 2.378 92 I HA 0.435 4.605 4.170 0.000 0.000 0.291 92 I C -0.294 175.848 176.117 0.041 0.000 0.992 92 I CA -0.722 60.599 61.300 0.035 0.000 1.154 92 I CB 1.698 39.723 38.000 0.042 0.000 1.315 92 I HN 0.429 nan 8.210 nan 0.000 0.448 93 I N 6.935 127.537 120.570 0.054 0.000 2.420 93 I HA 0.335 4.505 4.170 0.000 0.000 0.282 93 I C -0.576 175.657 176.117 0.194 0.000 1.019 93 I CA -0.700 60.616 61.300 0.027 0.000 1.130 93 I CB 1.730 39.572 38.000 -0.262 0.000 1.262 93 I HN 0.174 nan 8.210 nan 0.000 0.454 94 V N 4.832 124.859 119.914 0.188 0.000 2.398 94 V HA 0.204 4.324 4.120 0.000 0.000 0.286 94 V C 0.140 176.346 176.094 0.187 0.000 1.026 94 V CA -0.730 61.668 62.300 0.164 0.000 0.868 94 V CB 1.329 33.213 31.823 0.101 0.000 0.982 94 V HN 0.647 nan 8.190 nan 0.000 0.443 95 H N 8.313 127.283 119.070 -0.166 0.000 3.125 95 H HA 0.049 4.605 4.556 0.000 0.000 0.310 95 H C -1.409 173.857 175.328 -0.103 0.000 0.980 95 H CA -0.618 55.142 56.048 -0.479 0.000 1.422 95 H CB 1.166 30.298 29.762 -1.050 0.000 1.432 95 H HN 0.416 nan 8.280 nan 0.000 0.577 96 P HA -0.109 nan 4.420 nan 0.000 0.233 96 P C 0.434 177.802 177.300 0.113 0.000 1.167 96 P CA 1.032 64.142 63.100 0.017 0.000 0.770 96 P CB 0.380 32.068 31.700 -0.019 0.000 0.837 97 Q N -1.405 118.562 119.800 0.279 0.000 2.403 97 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 97 Q C 0.240 176.362 176.000 0.204 0.000 0.932 97 Q CA -0.246 55.711 55.803 0.257 0.000 0.945 97 Q CB -0.131 28.797 28.738 0.317 0.000 1.045 97 Q HN 0.225 nan 8.270 nan 0.000 0.511 98 F N 0.117 120.123 119.950 0.093 0.000 2.438 98 F HA 0.047 4.574 4.527 0.000 0.000 0.356 98 F C 0.261 176.138 175.800 0.128 0.000 1.099 98 F CA -0.122 57.902 58.000 0.040 0.000 1.185 98 F CB 0.470 39.458 39.000 -0.020 0.000 1.115 98 F HN -0.078 nan 8.300 nan 0.000 0.526 99 Y N 3.292 122.965 120.300 -1.046 0.000 2.820 99 Y HA 0.218 4.768 4.550 0.000 0.000 0.261 99 Y C 0.303 175.468 175.900 -1.225 0.000 1.123 99 Y CA 0.917 58.449 58.100 -0.947 0.000 1.217 99 Y CB 0.222 38.431 38.460 -0.420 0.000 1.432 99 Y HN 0.592 nan 8.280 nan 0.000 0.461 100 T N -2.129 111.830 114.554 -0.991 0.000 2.883 100 T HA 0.628 4.978 4.350 0.000 0.000 0.296 100 T C 0.771 175.273 174.700 -0.329 0.000 1.117 100 T CA -0.299 61.389 62.100 -0.687 0.000 1.006 100 T CB 1.518 70.120 68.868 -0.443 0.000 1.191 100 T HN 0.182 nan 8.240 nan 0.000 0.508 101 A N 0.389 123.107 122.820 -0.171 0.000 2.067 101 A HA 0.032 4.352 4.320 0.000 0.000 0.219 101 A C 2.076 179.303 177.584 -0.595 0.000 1.158 101 A CA 1.321 53.253 52.037 -0.176 0.000 0.661 101 A CB -0.870 17.973 19.000 -0.262 0.000 0.801 101 A HN 0.785 nan 8.150 nan 0.000 0.452 102 Q N -0.347 118.986 119.800 -0.779 0.000 2.187 102 Q HA 0.137 4.478 4.340 0.000 0.000 0.199 102 Q C 1.784 177.606 176.000 -0.297 0.000 0.957 102 Q CA 1.019 56.352 55.803 -0.783 0.000 0.857 102 Q CB -0.265 28.030 28.738 -0.740 0.000 0.929 102 Q HN 0.749 nan 8.270 nan 0.000 0.453 103 I N -1.008 119.427 120.570 -0.225 0.000 2.277 103 I HA 0.023 4.193 4.170 0.000 0.000 0.243 103 I C 1.146 177.232 176.117 -0.052 0.000 1.094 103 I CA 0.956 62.187 61.300 -0.114 0.000 1.393 103 I CB -0.058 37.878 38.000 -0.106 0.000 1.078 103 I HN 0.306 nan 8.210 nan 0.000 0.417 104 G N -0.959 107.829 108.800 -0.020 0.000 2.293 104 G HA2 0.255 4.215 3.960 0.000 0.000 0.282 104 G HA3 0.255 4.215 3.960 0.000 0.000 0.282 104 G C 0.051 175.009 174.900 0.097 0.000 1.299 104 G CA -0.310 44.818 45.100 0.047 0.000 1.018 104 G HN 0.767 nan 8.290 nan 0.000 0.478 105 A N -1.148 121.689 122.820 0.029 0.000 2.822 105 A HA -0.085 4.236 4.320 0.000 0.000 0.287 105 A C 0.536 177.975 177.584 -0.242 0.000 1.479 105 A CA 2.057 53.928 52.037 -0.277 0.000 0.779 105 A CB -1.658 17.180 19.000 -0.270 0.000 1.022 105 A HN 2.087 nan 8.150 nan 0.000 0.532 106 D N 0.081 120.428 120.400 -0.089 0.000 2.558 106 D HA 0.552 5.192 4.640 0.000 0.000 0.221 106 D C -0.203 175.922 176.300 -0.292 0.000 1.143 106 D CA 0.496 54.407 54.000 -0.149 0.000 1.010 106 D CB -0.315 40.551 40.800 0.110 0.000 1.068 106 D HN 0.645 nan 8.370 nan 0.000 0.511 107 I N 0.945 121.245 120.570 -0.449 0.000 2.842 107 I HA 0.657 4.827 4.170 0.000 0.000 0.297 107 I C -1.819 174.143 176.117 -0.259 0.000 1.380 107 I CA -0.548 60.550 61.300 -0.336 0.000 1.018 107 I CB 1.696 39.438 38.000 -0.429 0.000 1.311 107 I HN 0.277 nan 8.210 nan 0.000 0.439 108 A N 6.586 129.395 122.820 -0.019 0.000 2.609 108 A HA 0.855 5.175 4.320 0.000 0.000 0.291 108 A C -2.250 175.476 177.584 0.237 0.000 1.096 108 A CA -0.557 51.576 52.037 0.160 0.000 0.684 108 A CB 1.850 20.859 19.000 0.015 0.000 1.282 108 A HN 0.593 nan 8.150 nan 0.000 0.412 109 L N 0.528 121.901 121.223 0.250 0.000 2.386 109 L HA 0.616 4.956 4.340 0.000 0.000 0.271 109 L C -1.168 175.838 176.870 0.225 0.000 0.993 109 L CA -0.460 54.520 54.840 0.233 0.000 0.819 109 L CB 1.922 44.064 42.059 0.139 0.000 1.294 109 L HN 0.610 nan 8.230 nan 0.000 0.414 110 L N 2.599 123.956 121.223 0.223 0.000 2.333 110 L HA 0.484 4.824 4.340 0.000 0.000 0.280 110 L C -0.208 176.634 176.870 -0.047 0.000 1.004 110 L CA -0.431 54.461 54.840 0.087 0.000 0.820 110 L CB 1.941 44.031 42.059 0.050 0.000 1.247 110 L HN 0.596 nan 8.230 nan 0.000 0.416 111 E N 4.191 124.189 120.200 -0.337 0.000 2.167 111 E HA 0.380 4.730 4.350 0.000 0.000 0.284 111 E C -0.847 175.487 176.600 -0.443 0.000 1.016 111 E CA -0.675 55.219 56.400 -0.843 0.000 0.817 111 E CB 1.049 30.048 29.700 -1.169 0.000 1.080 111 E HN 0.494 nan 8.360 nan 0.000 0.397 112 L N 3.918 124.914 121.223 -0.379 0.000 2.439 112 L HA 0.045 4.385 4.340 0.000 0.000 0.269 112 L C 1.498 178.243 176.870 -0.208 0.000 1.179 112 L CA -0.170 54.543 54.840 -0.213 0.000 0.828 112 L CB 0.484 42.461 42.059 -0.136 0.000 1.106 112 L HN 0.690 nan 8.230 nan 0.000 0.467 113 E N 1.129 121.245 120.200 -0.140 0.000 2.204 113 E HA -0.114 4.236 4.350 0.000 0.000 0.195 113 E C -0.130 176.414 176.600 -0.092 0.000 0.990 113 E CA 1.321 57.654 56.400 -0.111 0.000 0.821 113 E CB 0.347 29.999 29.700 -0.080 0.000 0.750 113 E HN 0.438 nan 8.360 nan 0.000 0.477 114 E N 0.018 120.169 120.200 -0.082 0.000 2.314 114 E HA 0.337 4.687 4.350 0.000 0.000 0.272 114 E C -2.560 174.014 176.600 -0.044 0.000 0.884 114 E CA -2.644 53.724 56.400 -0.053 0.000 0.753 114 E CB 1.381 31.059 29.700 -0.038 0.000 1.213 114 E HN -0.074 nan 8.360 nan 0.000 0.432 115 P HA -0.002 nan 4.420 nan 0.000 0.266 115 P C -0.224 177.078 177.300 0.003 0.000 1.193 115 P CA -0.106 63.000 63.100 0.009 0.000 0.770 115 P CB 0.509 32.225 31.700 0.025 0.000 0.836 116 V N 3.382 123.304 119.914 0.013 0.000 2.567 116 V HA 0.153 4.273 4.120 0.000 0.000 0.289 116 V C 0.647 176.752 176.094 0.018 0.000 1.049 116 V CA -0.431 61.878 62.300 0.015 0.000 0.969 116 V CB 1.257 33.097 31.823 0.030 0.000 0.995 116 V HN 0.366 nan 8.190 nan 0.000 0.471 117 K N 4.706 125.116 120.400 0.016 0.000 2.237 117 K HA 0.195 4.515 4.320 0.000 0.000 0.283 117 K C -0.602 176.019 176.600 0.034 0.000 1.080 117 K CA 0.120 56.419 56.287 0.021 0.000 0.965 117 K CB -0.256 32.252 32.500 0.014 0.000 1.098 117 K HN 0.421 nan 8.250 nan 0.000 0.434 118 V N 3.554 123.499 119.914 0.051 0.000 2.617 118 V HA -0.042 4.078 4.120 0.000 0.000 0.304 118 V C 1.268 177.420 176.094 0.097 0.000 1.040 118 V CA 0.536 62.892 62.300 0.094 0.000 1.149 118 V CB 1.000 32.898 31.823 0.125 0.000 0.914 118 V HN 0.913 nan 8.190 nan 0.000 0.487 119 S N 2.277 118.024 115.700 0.078 0.000 2.942 119 S HA 0.187 4.657 4.470 0.000 0.000 0.220 119 S C 1.303 175.929 174.600 0.043 0.000 0.945 119 S CA 0.860 59.077 58.200 0.028 0.000 0.851 119 S CB 0.658 63.846 63.200 -0.020 0.000 0.820 119 S HN 1.057 nan 8.310 nan 0.000 0.624 120 S N -1.472 114.129 115.700 -0.164 0.000 2.233 120 S HA -0.012 4.458 4.470 0.000 0.000 0.100 120 S C 0.084 174.501 174.600 -0.306 0.000 0.533 120 S CA 0.083 58.200 58.200 -0.139 0.000 1.514 120 S CB -1.189 62.061 63.200 0.082 0.000 0.791 120 S HN 0.643 nan 8.310 nan 0.000 0.369 121 H N 0.465 119.320 119.070 -0.359 0.000 2.486 121 H HA 0.554 5.110 4.556 0.000 0.000 0.284 121 H C -0.896 174.261 175.328 -0.286 0.000 1.103 121 H CA 0.630 56.493 56.048 -0.307 0.000 1.089 121 H CB 1.093 30.745 29.762 -0.183 0.000 1.603 121 H HN 0.100 nan 8.280 nan 0.000 0.557 122 V N 1.340 121.091 119.914 -0.271 0.000 2.675 122 V HA 0.148 4.268 4.120 0.000 0.000 0.266 122 V C -0.857 175.168 176.094 -0.115 0.000 0.974 122 V CA -0.551 61.662 62.300 -0.146 0.000 0.890 122 V CB 1.268 33.073 31.823 -0.031 0.000 1.055 122 V HN 0.430 nan 8.190 nan 0.000 0.477 123 H N 0.952 120.091 119.070 0.115 0.000 2.737 123 H HA 0.702 5.258 4.556 0.000 0.000 0.358 123 H C 0.461 175.959 175.328 0.283 0.000 1.187 123 H CA -0.627 55.530 56.048 0.181 0.000 1.221 123 H CB 1.890 31.779 29.762 0.211 0.000 1.799 123 H HN 0.593 nan 8.280 nan 0.000 0.568 124 T N -1.036 113.750 114.554 0.387 0.000 2.882 124 T HA 0.302 4.652 4.350 0.000 0.000 0.287 124 T C 0.085 174.963 174.700 0.297 0.000 1.014 124 T CA -0.833 61.453 62.100 0.310 0.000 1.049 124 T CB 1.259 70.243 68.868 0.192 0.000 1.001 124 T HN 0.242 nan 8.240 nan 0.000 0.525 125 V N 1.281 121.239 119.914 0.074 0.000 2.617 125 V HA 0.468 4.588 4.120 0.000 0.000 0.298 125 V C 0.203 176.195 176.094 -0.170 0.000 1.048 125 V CA -0.523 61.543 62.300 -0.390 0.000 0.964 125 V CB 1.625 32.831 31.823 -1.029 0.000 1.004 125 V HN 1.178 nan 8.190 nan 0.000 0.466 126 T N 7.745 122.204 114.554 -0.158 0.000 2.832 126 T HA 0.428 4.778 4.350 0.000 0.000 0.296 126 T C -0.059 174.635 174.700 -0.010 0.000 0.968 126 T CA -0.091 61.993 62.100 -0.027 0.000 1.107 126 T CB 0.478 69.355 68.868 0.016 0.000 0.916 126 T HN 0.505 nan 8.240 nan 0.000 0.517 127 L N 5.462 126.715 121.223 0.050 0.000 2.395 127 L HA 0.375 4.715 4.340 0.000 0.000 0.269 127 L C -1.623 175.318 176.870 0.119 0.000 1.133 127 L CA -2.199 52.690 54.840 0.083 0.000 0.812 127 L CB 0.385 42.508 42.059 0.106 0.000 1.125 127 L HN 0.382 nan 8.230 nan 0.000 0.452 128 P HA 0.163 nan 4.420 nan 0.000 0.272 128 P C -2.594 174.782 177.300 0.126 0.000 1.223 128 P CA -1.255 61.955 63.100 0.183 0.000 0.784 128 P CB -0.214 31.686 31.700 0.333 0.000 0.923 129 P HA 0.017 nan 4.420 nan 0.000 0.272 129 P C 0.688 178.015 177.300 0.046 0.000 1.230 129 P CA -0.063 63.066 63.100 0.050 0.000 0.788 129 P CB 0.380 32.084 31.700 0.006 0.000 0.949 130 A N 2.215 125.064 122.820 0.049 0.000 2.084 130 A HA -0.195 4.125 4.320 0.000 0.000 0.221 130 A C 2.143 179.732 177.584 0.009 0.000 1.161 130 A CA 2.277 54.339 52.037 0.041 0.000 0.653 130 A CB -1.390 17.632 19.000 0.036 0.000 0.802 130 A HN 0.677 nan 8.150 nan 0.000 0.457 131 S N -0.918 114.772 115.700 -0.017 0.000 2.458 131 S HA 0.045 4.515 4.470 0.000 0.000 0.223 131 S C 0.586 175.135 174.600 -0.084 0.000 1.019 131 S CA -0.123 58.052 58.200 -0.041 0.000 0.937 131 S CB -0.243 62.929 63.200 -0.046 0.000 0.788 131 S HN 0.418 nan 8.310 nan 0.000 0.511 132 E N 2.202 122.317 120.200 -0.141 0.000 2.604 132 E HA -0.008 4.343 4.350 0.000 0.000 0.267 132 E C 0.976 177.350 176.600 -0.376 0.000 0.970 132 E CA 1.036 57.219 56.400 -0.362 0.000 0.956 132 E CB 0.735 30.095 29.700 -0.566 0.000 0.939 132 E HN 0.676 nan 8.360 nan 0.000 0.465 133 T N -0.722 113.550 114.554 -0.471 0.000 3.026 133 T HA 0.115 4.465 4.350 0.000 0.000 0.245 133 T C 0.320 174.980 174.700 -0.067 0.000 1.004 133 T CA -0.313 61.672 62.100 -0.193 0.000 1.069 133 T CB -0.079 68.735 68.868 -0.090 0.000 1.005 133 T HN 0.395 nan 8.240 nan 0.000 0.472 134 F N 2.709 122.661 119.950 0.003 0.000 2.355 134 F HA -0.090 4.437 4.527 0.000 0.000 0.340 134 F C -2.267 173.529 175.800 -0.006 0.000 1.097 134 F CA -1.043 56.954 58.000 -0.004 0.000 1.174 134 F CB -2.023 36.971 39.000 -0.012 0.000 1.642 134 F HN 0.181 nan 8.300 nan 0.000 0.791 135 P HA 0.175 nan 4.420 nan 0.000 0.272 135 P C -2.265 175.072 177.300 0.061 0.000 1.240 135 P CA -1.133 62.002 63.100 0.059 0.000 0.791 135 P CB 0.382 32.096 31.700 0.024 0.000 0.978 136 P HA -0.054 nan 4.420 nan 0.000 0.268 136 P C 1.058 178.371 177.300 0.021 0.000 1.208 136 P CA 1.035 64.154 63.100 0.032 0.000 0.777 136 P CB -0.055 31.663 31.700 0.030 0.000 0.875 137 G N 1.745 110.552 108.800 0.010 0.000 2.507 137 G HA2 -0.369 3.591 3.960 0.000 0.000 0.240 137 G HA3 -0.369 3.591 3.960 0.000 0.000 0.240 137 G C 0.408 175.308 174.900 -0.001 0.000 1.119 137 G CA 0.519 45.620 45.100 0.001 0.000 0.664 137 G HN 0.734 nan 8.290 nan 0.000 0.516 138 M N 3.036 122.646 119.600 0.016 0.000 2.226 138 M HA 0.317 4.797 4.480 0.000 0.000 0.352 138 M C -2.236 174.066 176.300 0.003 0.000 1.226 138 M CA -0.061 55.255 55.300 0.027 0.000 0.943 138 M CB 0.468 33.106 32.600 0.064 0.000 1.805 138 M HN 0.138 nan 8.290 nan 0.000 0.465 139 P HA 0.364 nan 4.420 nan 0.000 0.295 139 P C -1.256 176.036 177.300 -0.012 0.000 1.354 139 P CA -0.540 62.531 63.100 -0.049 0.000 0.814 139 P CB 0.725 32.411 31.700 -0.024 0.000 0.935 140 c N 2.838 121.378 118.600 -0.100 0.000 2.668 140 c HA 0.623 5.193 4.570 0.000 0.000 0.355 140 c C -0.798 173.194 174.090 -0.164 0.000 1.277 140 c CA -0.394 55.949 56.329 0.023 0.000 1.787 140 c CB 1.094 43.582 42.510 -0.036 0.000 2.233 140 c HN 0.527 nan 8.230 nan 0.000 0.495 141 W N 0.267 121.600 121.300 0.054 0.000 2.600 141 W HA 0.646 5.306 4.660 0.000 0.000 0.325 141 W C -0.448 175.906 176.519 -0.275 0.000 1.034 141 W CA -0.482 56.800 57.345 -0.105 0.000 1.226 141 W CB 1.340 30.711 29.460 -0.149 0.000 1.379 141 W HN 0.418 nan 8.180 nan 0.000 0.466 142 V N 4.563 124.437 119.914 -0.066 0.000 2.513 142 V HA 0.803 4.923 4.120 0.000 0.000 0.299 142 V C -0.250 175.720 176.094 -0.207 0.000 1.035 142 V CA -0.302 61.937 62.300 -0.101 0.000 0.889 142 V CB 1.512 33.363 31.823 0.046 0.000 0.988 142 V HN 0.593 nan 8.190 nan 0.000 0.440 143 T N 2.736 117.105 114.554 -0.308 0.000 2.916 143 T HA 0.996 5.347 4.350 0.000 0.000 0.292 143 T C -0.136 174.368 174.700 -0.328 0.000 1.055 143 T CA -0.212 61.629 62.100 -0.432 0.000 1.009 143 T CB 1.806 70.191 68.868 -0.805 0.000 1.118 143 T HN 1.711 nan 8.240 nan 0.000 0.497 144 G N -0.454 108.089 108.800 -0.428 0.000 2.320 144 G HA2 0.325 4.285 3.960 0.000 0.000 0.297 144 G HA3 0.325 4.285 3.960 0.000 0.000 0.297 144 G C -1.329 173.312 174.900 -0.432 0.000 1.344 144 G CA -0.847 44.009 45.100 -0.407 0.000 0.851 144 G HN 0.683 nan 8.290 nan 0.000 0.567 145 W N 1.326 122.569 121.300 -0.094 0.000 3.067 145 W HA 0.418 5.078 4.660 0.000 0.000 0.417 145 W C 1.065 177.551 176.519 -0.055 0.000 1.029 145 W CA -0.129 57.129 57.345 -0.145 0.000 1.992 145 W CB 0.751 29.953 29.460 -0.429 0.000 1.122 145 W HN 0.826 nan 8.180 nan 0.000 0.681 146 G N 0.799 109.706 108.800 0.177 0.000 2.570 146 G HA2 0.055 4.015 3.960 0.000 0.000 0.276 146 G HA3 0.055 4.015 3.960 0.000 0.000 0.276 146 G C -0.193 174.801 174.900 0.157 0.000 1.346 146 G CA -0.352 44.859 45.100 0.185 0.000 1.034 146 G HN -0.160 nan 8.290 nan 0.000 0.512 147 D N -0.627 119.858 120.400 0.142 0.000 2.423 147 D HA 0.126 4.766 4.640 0.000 0.000 0.238 147 D C 1.643 177.998 176.300 0.092 0.000 1.142 147 D CA -0.107 53.967 54.000 0.124 0.000 0.884 147 D CB 1.679 42.544 40.800 0.109 0.000 1.199 147 D HN 0.160 nan 8.370 nan 0.000 0.438 148 V N -1.621 118.346 119.914 0.087 0.000 3.541 148 V HA 0.148 4.269 4.120 0.000 0.000 0.267 148 V C 0.558 176.682 176.094 0.049 0.000 1.213 148 V CA 0.565 62.904 62.300 0.064 0.000 1.149 148 V CB -0.052 31.810 31.823 0.065 0.000 0.822 148 V HN 0.397 nan 8.190 nan 0.000 0.462 149 D N -0.855 119.577 120.400 0.052 0.000 2.738 149 D HA 0.164 4.805 4.640 0.000 0.000 0.308 149 D C -1.260 175.066 176.300 0.043 0.000 1.311 149 D CA -0.670 53.354 54.000 0.040 0.000 0.799 149 D CB 1.087 41.907 40.800 0.033 0.000 1.332 149 D HN 0.077 nan 8.370 nan 0.000 0.441 150 N N 2.040 120.760 118.700 0.034 0.000 2.414 150 N HA 0.004 4.744 4.740 0.000 0.000 0.268 150 N C -0.456 175.079 175.510 0.041 0.000 1.286 150 N CA 0.943 54.014 53.050 0.035 0.000 0.896 150 N CB 0.216 38.718 38.487 0.025 0.000 1.093 150 N HN 0.350 nan 8.380 nan 0.000 0.480 151 D N 0.971 121.401 120.400 0.050 0.000 2.870 151 D HA -0.166 4.474 4.640 0.000 0.000 0.228 151 D C -0.740 175.596 176.300 0.059 0.000 1.147 151 D CA 1.055 55.087 54.000 0.053 0.000 0.757 151 D CB -0.914 39.911 40.800 0.042 0.000 1.091 151 D HN 0.684 nan 8.370 nan 0.000 0.429 152 E N 0.503 120.743 120.200 0.067 0.000 2.279 152 E HA 0.240 4.590 4.350 0.000 0.000 0.252 152 E C 0.122 176.780 176.600 0.097 0.000 0.894 152 E CA -0.798 55.646 56.400 0.073 0.000 0.785 152 E CB 1.563 31.298 29.700 0.059 0.000 1.237 152 E HN -0.018 nan 8.360 nan 0.000 0.418 153 R N 1.428 121.999 120.500 0.117 0.000 2.694 153 R HA 0.153 4.493 4.340 0.000 0.000 0.268 153 R C 0.200 176.605 176.300 0.174 0.000 1.061 153 R CA -0.751 55.446 56.100 0.162 0.000 1.133 153 R CB 0.425 30.840 30.300 0.191 0.000 1.020 153 R HN 0.389 nan 8.270 nan 0.000 0.475 154 L N 4.422 125.781 121.223 0.228 0.000 2.534 154 L HA 0.134 4.475 4.340 0.000 0.000 0.271 154 L C -2.085 174.945 176.870 0.266 0.000 1.178 154 L CA -1.078 53.911 54.840 0.248 0.000 0.907 154 L CB 0.072 42.329 42.059 0.330 0.000 1.164 154 L HN 0.401 nan 8.230 nan 0.000 0.482 155 P HA 0.180 nan 4.420 nan 0.000 0.271 155 P C -2.578 174.509 177.300 -0.355 0.000 1.218 155 P CA -1.066 62.008 63.100 -0.043 0.000 0.780 155 P CB -0.208 31.472 31.700 -0.034 0.000 0.901 156 P HA 0.034 nan 4.420 nan 0.000 0.268 156 P C -2.001 175.027 177.300 -0.454 0.000 1.208 156 P CA -0.908 61.473 63.100 -1.198 0.000 0.777 156 P CB -0.579 30.707 31.700 -0.691 0.000 0.875 157 P HA 0.197 nan 4.420 nan 0.000 0.253 157 P C -0.561 176.853 177.300 0.190 0.000 1.508 157 P CA -0.473 62.528 63.100 -0.164 0.000 0.883 157 P CB -0.715 30.745 31.700 -0.400 0.000 1.519 158 F N -1.530 118.610 119.950 0.317 0.000 2.905 158 F HA -0.153 4.374 4.527 0.000 0.000 0.291 158 F C -1.701 174.343 175.800 0.408 0.000 1.002 158 F CA -0.937 57.258 58.000 0.325 0.000 0.978 158 F CB -2.620 36.534 39.000 0.256 0.000 1.036 158 F HN 0.177 nan 8.300 nan 0.000 0.820 159 P HA 0.210 nan 4.420 nan 0.000 0.271 159 P C 0.101 177.498 177.300 0.161 0.000 1.218 159 P CA -0.397 62.831 63.100 0.214 0.000 0.780 159 P CB 1.592 33.365 31.700 0.121 0.000 0.901 160 L N 3.430 124.647 121.223 -0.011 0.000 2.499 160 L HA 0.111 4.451 4.340 0.000 0.000 0.273 160 L C 0.347 177.033 176.870 -0.307 0.000 1.195 160 L CA 0.841 55.368 54.840 -0.520 0.000 0.882 160 L CB -0.387 41.327 42.059 -0.575 0.000 1.133 160 L HN 0.294 nan 8.230 nan 0.000 0.483 161 K N 4.428 124.626 120.400 -0.336 0.000 2.156 161 K HA 0.496 4.816 4.320 0.000 0.000 0.250 161 K C -1.013 175.482 176.600 -0.176 0.000 0.955 161 K CA -0.763 55.430 56.287 -0.157 0.000 0.855 161 K CB 1.761 34.215 32.500 -0.078 0.000 1.101 161 K HN 0.758 nan 8.250 nan 0.000 0.434 162 Q N -0.221 119.559 119.800 -0.034 0.000 2.423 162 Q HA 0.744 5.084 4.340 0.000 0.000 0.278 162 Q C -1.519 174.581 176.000 0.168 0.000 1.097 162 Q CA -1.053 54.764 55.803 0.024 0.000 0.809 162 Q CB 2.397 31.264 28.738 0.214 0.000 1.391 162 Q HN 0.301 nan 8.270 nan 0.000 0.428 163 V N 0.712 120.738 119.914 0.186 0.000 2.969 163 V HA 0.451 4.571 4.120 0.000 0.000 0.304 163 V C -1.704 174.252 176.094 -0.229 0.000 1.192 163 V CA -0.736 61.597 62.300 0.055 0.000 0.962 163 V CB 2.429 34.241 31.823 -0.019 0.000 1.045 163 V HN 0.860 nan 8.190 nan 0.000 0.428 164 K N 4.486 124.471 120.400 -0.691 0.000 2.258 164 K HA 0.720 5.040 4.320 0.000 0.000 0.284 164 K C -0.894 175.398 176.600 -0.513 0.000 1.051 164 K CA -0.391 55.220 56.287 -1.126 0.000 0.923 164 K CB 1.337 32.966 32.500 -1.452 0.000 1.046 164 K HN 0.762 nan 8.250 nan 0.000 0.474 165 V N 2.326 121.997 119.914 -0.406 0.000 2.588 165 V HA 0.615 4.735 4.120 0.000 0.000 0.304 165 V C -2.601 173.378 176.094 -0.192 0.000 1.042 165 V CA -2.591 59.575 62.300 -0.224 0.000 0.877 165 V CB 1.317 33.053 31.823 -0.144 0.000 0.996 165 V HN 0.743 nan 8.190 nan 0.000 0.425 166 P HA 0.332 nan 4.420 nan 0.000 0.282 166 P C -0.160 177.098 177.300 -0.071 0.000 1.262 166 P CA -0.228 62.819 63.100 -0.090 0.000 0.773 166 P CB 1.105 32.767 31.700 -0.063 0.000 0.879 167 I N 4.104 124.638 120.570 -0.060 0.000 2.752 167 I HA 0.046 4.216 4.170 0.000 0.000 0.287 167 I C 1.001 177.110 176.117 -0.013 0.000 1.188 167 I CA 0.553 61.827 61.300 -0.044 0.000 1.427 167 I CB -0.155 37.841 38.000 -0.007 0.000 1.365 167 I HN 0.440 nan 8.210 nan 0.000 0.585 168 M N 5.917 125.515 119.600 -0.004 0.000 2.190 168 M HA 0.220 4.700 4.480 0.000 0.000 0.312 168 M C 0.127 176.445 176.300 0.029 0.000 0.990 168 M CA -0.629 54.681 55.300 0.017 0.000 0.927 168 M CB 1.214 33.827 32.600 0.023 0.000 1.571 168 M HN 0.501 nan 8.290 nan 0.000 0.427 169 E N 3.069 123.296 120.200 0.045 0.000 2.568 169 E HA -0.111 4.239 4.350 0.000 0.000 0.262 169 E C 0.047 176.687 176.600 0.066 0.000 0.961 169 E CA 0.560 57.000 56.400 0.067 0.000 0.945 169 E CB 0.645 30.394 29.700 0.082 0.000 0.924 169 E HN 0.829 nan 8.360 nan 0.000 0.467 170 N N 3.026 121.756 118.700 0.049 0.000 2.036 170 N HA -0.200 4.540 4.740 0.000 0.000 0.195 170 N C 1.403 176.892 175.510 -0.035 0.000 1.037 170 N CA 1.829 54.861 53.050 -0.030 0.000 0.855 170 N CB -0.453 37.970 38.487 -0.107 0.000 1.033 170 N HN 0.539 nan 8.380 nan 0.000 0.423 171 H N -0.223 118.865 119.070 0.029 0.000 2.353 171 H HA 0.015 4.571 4.556 0.000 0.000 0.300 171 H C 1.747 177.102 175.328 0.044 0.000 1.090 171 H CA 1.038 57.107 56.048 0.035 0.000 1.327 171 H CB -0.041 29.736 29.762 0.024 0.000 1.383 171 H HN 0.141 nan 8.280 nan 0.000 0.508 172 I N -0.243 120.426 120.570 0.166 0.000 2.226 172 I HA -0.292 3.878 4.170 0.000 0.000 0.245 172 I C 2.719 178.899 176.117 0.104 0.000 1.100 172 I CA 0.872 62.238 61.300 0.110 0.000 1.374 172 I CB -1.187 36.861 38.000 0.080 0.000 1.057 172 I HN 0.438 nan 8.210 nan 0.000 0.413 173 c N 0.987 119.640 118.600 0.089 0.000 2.429 173 c HA -0.206 4.365 4.570 0.000 0.000 0.277 173 c C 2.671 176.851 174.090 0.149 0.000 1.262 173 c CA 1.407 57.796 56.329 0.100 0.000 1.733 173 c CB -0.963 41.569 42.510 0.036 0.000 2.010 173 c HN 0.520 nan 8.230 nan 0.000 0.483 174 D N 0.348 120.810 120.400 0.103 0.000 2.117 174 D HA -0.069 4.571 4.640 0.000 0.000 0.197 174 D C 2.273 178.776 176.300 0.338 0.000 0.987 174 D CA 1.858 55.956 54.000 0.163 0.000 0.829 174 D CB -0.245 40.618 40.800 0.104 0.000 0.961 174 D HN 0.540 nan 8.370 nan 0.000 0.460 175 A N 0.650 123.612 122.820 0.238 0.000 1.902 175 A HA -0.184 4.136 4.320 0.000 0.000 0.217 175 A C 2.125 179.837 177.584 0.213 0.000 1.181 175 A CA 1.357 53.523 52.037 0.213 0.000 0.623 175 A CB -0.419 18.646 19.000 0.108 0.000 0.818 175 A HN 0.077 nan 8.150 nan 0.000 0.443 176 K N -1.029 119.475 120.400 0.174 0.000 2.074 176 K HA -0.178 4.142 4.320 0.000 0.000 0.209 176 K C 1.682 178.334 176.600 0.087 0.000 1.048 176 K CA 1.634 57.987 56.287 0.111 0.000 0.926 176 K CB -0.617 31.941 32.500 0.098 0.000 0.713 176 K HN 0.656 nan 8.250 nan 0.000 0.444 177 Y N 0.337 120.652 120.300 0.024 0.000 2.497 177 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 177 Y C 1.971 177.810 175.900 -0.102 0.000 1.137 177 Y CA 1.139 59.212 58.100 -0.045 0.000 1.285 177 Y CB -0.192 38.222 38.460 -0.077 0.000 0.991 177 Y HN 0.280 nan 8.280 nan 0.000 0.556 178 H N -1.225 117.919 119.070 0.122 0.000 2.544 178 H HA 0.144 4.700 4.556 0.000 0.000 0.269 178 H C 0.321 175.655 175.328 0.010 0.000 0.970 178 H CA 0.077 56.166 56.048 0.068 0.000 1.219 178 H CB -0.010 29.793 29.762 0.069 0.000 1.421 178 H HN 0.033 nan 8.280 nan 0.000 0.555 179 L N 0.891 122.166 121.223 0.087 0.000 2.534 179 L HA 0.094 4.434 4.340 0.000 0.000 0.271 179 L C 1.101 177.943 176.870 -0.046 0.000 1.178 179 L CA 0.472 55.321 54.840 0.015 0.000 0.907 179 L CB 0.320 42.376 42.059 -0.006 0.000 1.164 179 L HN 0.550 nan 8.230 nan 0.000 0.482 180 G N 2.574 111.336 108.800 -0.064 0.000 2.147 180 G HA2 -0.128 3.832 3.960 0.000 0.000 0.244 180 G HA3 -0.128 3.832 3.960 0.000 0.000 0.244 180 G C 0.049 174.840 174.900 -0.180 0.000 1.005 180 G CA 0.057 45.085 45.100 -0.120 0.000 0.713 180 G HN 0.975 nan 8.290 nan 0.000 0.515 181 A N -1.535 121.193 122.820 -0.153 0.000 2.430 181 A HA 0.856 5.176 4.320 0.000 0.000 0.300 181 A C 0.351 177.836 177.584 -0.165 0.000 1.124 181 A CA -0.449 51.483 52.037 -0.175 0.000 0.766 181 A CB 0.793 19.752 19.000 -0.070 0.000 1.328 181 A HN 0.423 nan 8.150 nan 0.000 0.424 182 Y N 0.414 120.738 120.300 0.041 0.000 2.448 182 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 182 Y C 1.479 177.423 175.900 0.073 0.000 1.114 182 Y CA 0.944 59.074 58.100 0.048 0.000 1.235 182 Y CB -0.367 38.112 38.460 0.031 0.000 1.045 182 Y HN 0.547 nan 8.280 nan 0.000 0.554 183 T N 1.524 116.205 114.554 0.212 0.000 2.905 183 T HA 0.149 4.500 4.350 0.000 0.000 0.299 183 T C 0.927 175.801 174.700 0.290 0.000 1.024 183 T CA 0.333 62.547 62.100 0.190 0.000 1.151 183 T CB 0.252 69.166 68.868 0.077 0.000 0.987 183 T HN 0.455 nan 8.240 nan 0.000 0.535 184 G N 2.465 111.397 108.800 0.221 0.000 2.414 184 G HA2 0.031 3.991 3.960 0.000 0.000 0.236 184 G HA3 0.031 3.991 3.960 0.000 0.000 0.236 184 G C 0.812 175.802 174.900 0.150 0.000 1.293 184 G CA -0.683 44.518 45.100 0.168 0.000 0.869 184 G HN 0.715 nan 8.290 nan 0.000 0.556 185 D N 1.588 121.966 120.400 -0.037 0.000 2.158 185 D HA -0.152 4.488 4.640 0.000 0.000 0.197 185 D C 1.968 178.118 176.300 -0.250 0.000 0.995 185 D CA 1.761 55.545 54.000 -0.359 0.000 0.846 185 D CB -0.027 40.653 40.800 -0.200 0.000 0.941 185 D HN 0.693 nan 8.370 nan 0.000 0.456 186 D N -0.189 120.175 120.400 -0.060 0.000 2.363 186 D HA -0.051 4.589 4.640 0.000 0.000 0.220 186 D C 0.404 176.733 176.300 0.047 0.000 0.994 186 D CA -0.009 53.987 54.000 -0.008 0.000 0.890 186 D CB -0.084 40.722 40.800 0.010 0.000 0.906 186 D HN -0.031 nan 8.370 nan 0.000 0.530 187 V N 1.240 121.222 119.914 0.113 0.000 2.385 187 V HA 0.210 4.330 4.120 0.000 0.000 0.269 187 V C 0.520 176.761 176.094 0.245 0.000 1.043 187 V CA -0.678 61.721 62.300 0.165 0.000 0.906 187 V CB 0.745 32.672 31.823 0.174 0.000 0.995 187 V HN 0.033 nan 8.190 nan 0.000 0.467 188 R N 4.417 125.004 120.500 0.145 0.000 2.267 188 R HA 0.406 4.746 4.340 0.000 0.000 0.319 188 R C 0.514 176.877 176.300 0.104 0.000 1.067 188 R CA -0.140 56.042 56.100 0.137 0.000 0.936 188 R CB 0.904 31.238 30.300 0.055 0.000 1.006 188 R HN 0.663 nan 8.270 nan 0.000 0.452 189 I N 1.773 122.406 120.570 0.105 0.000 2.685 189 I HA -0.007 4.163 4.170 0.000 0.000 0.251 189 I C 0.284 176.414 176.117 0.023 0.000 1.102 189 I CA 0.390 61.715 61.300 0.042 0.000 1.442 189 I CB 0.409 38.388 38.000 -0.036 0.000 1.194 189 I HN 0.233 nan 8.210 nan 0.000 0.448 190 V N 3.743 123.614 119.914 -0.071 0.000 2.432 190 V HA 0.221 4.341 4.120 0.000 0.000 0.271 190 V C 0.285 176.336 176.094 -0.072 0.000 1.046 190 V CA -0.224 62.002 62.300 -0.124 0.000 0.945 190 V CB 0.550 32.242 31.823 -0.220 0.000 0.992 190 V HN 0.234 nan 8.190 nan 0.000 0.471 191 R N 2.605 123.075 120.500 -0.049 0.000 2.705 191 R HA 0.367 4.707 4.340 0.000 0.000 0.246 191 R C 0.380 176.610 176.300 -0.118 0.000 1.142 191 R CA -0.976 55.082 56.100 -0.070 0.000 1.114 191 R CB 0.708 30.977 30.300 -0.051 0.000 1.256 191 R HN 0.517 nan 8.270 nan 0.000 0.536 192 D N 1.098 121.415 120.400 -0.138 0.000 2.218 192 D HA -0.137 4.503 4.640 0.000 0.000 0.204 192 D C 0.828 176.951 176.300 -0.294 0.000 0.976 192 D CA 1.394 55.313 54.000 -0.134 0.000 0.853 192 D CB -0.088 40.700 40.800 -0.020 0.000 0.939 192 D HN 0.518 nan 8.370 nan 0.000 0.481 193 D N -0.869 119.181 120.400 -0.584 0.000 2.336 193 D HA -0.004 4.636 4.640 0.000 0.000 0.228 193 D C 0.510 176.678 176.300 -0.220 0.000 1.120 193 D CA -0.014 53.514 54.000 -0.787 0.000 0.839 193 D CB -0.217 39.853 40.800 -1.217 0.000 0.932 193 D HN 0.152 nan 8.370 nan 0.000 0.509 194 M N 0.075 119.601 119.600 -0.122 0.000 2.777 194 M HA 0.554 5.034 4.480 0.000 0.000 0.307 194 M C -1.000 175.287 176.300 -0.020 0.000 1.228 194 M CA -1.161 54.121 55.300 -0.030 0.000 0.871 194 M CB 3.113 35.697 32.600 -0.027 0.000 1.721 194 M HN -0.056 nan 8.290 nan 0.000 0.487 195 L N 0.097 121.322 121.223 0.003 0.000 2.482 195 L HA 0.603 4.943 4.340 0.000 0.000 0.263 195 L C -1.854 175.031 176.870 0.024 0.000 0.957 195 L CA -0.462 54.382 54.840 0.007 0.000 0.836 195 L CB 1.793 43.852 42.059 0.001 0.000 1.324 195 L HN 0.811 nan 8.230 nan 0.000 0.406 196 c N 3.732 122.328 118.600 -0.008 0.000 2.366 196 c HA 1.012 5.583 4.570 0.000 0.000 0.345 196 c C 0.232 174.325 174.090 0.005 0.000 1.209 196 c CA -0.144 56.192 56.329 0.012 0.000 2.050 196 c CB 0.878 43.379 42.510 -0.016 0.000 2.359 196 c HN 0.937 nan 8.230 nan 0.000 0.527 197 A N 1.916 124.774 122.820 0.065 0.000 2.582 197 A HA 0.869 5.189 4.320 0.000 0.000 0.297 197 A C -0.450 177.174 177.584 0.066 0.000 1.059 197 A CA 0.417 52.454 52.037 0.000 0.000 0.705 197 A CB 0.757 19.639 19.000 -0.196 0.000 1.279 197 A HN 2.522 nan 8.150 nan 0.000 0.404 198 G N 1.122 109.924 108.800 0.004 0.000 2.423 198 G HA2 0.499 4.459 3.960 0.000 0.000 0.684 198 G HA3 0.499 4.459 3.960 0.000 0.000 0.684 198 G C -1.027 173.868 174.900 -0.008 0.000 1.309 198 G CA 0.246 45.346 45.100 0.001 0.000 0.950 198 G HN 2.474 nan 8.290 nan 0.000 0.587 199 N N -3.225 115.464 118.700 -0.018 0.000 3.418 199 N HA 0.651 5.392 4.740 0.000 0.000 0.316 199 N C 1.020 176.516 175.510 -0.022 0.000 1.601 199 N CA 0.516 53.554 53.050 -0.021 0.000 0.805 199 N CB 0.217 38.689 38.487 -0.025 0.000 1.873 199 N HN 1.182 nan 8.380 nan 0.000 0.615 200 T N -3.618 110.922 114.554 -0.024 0.000 3.163 200 T HA 0.034 4.384 4.350 0.000 0.000 0.260 200 T C 1.052 175.742 174.700 -0.018 0.000 1.156 200 T CA 0.945 63.031 62.100 -0.023 0.000 1.072 200 T CB -0.182 68.672 68.868 -0.024 0.000 0.937 200 T HN 0.641 nan 8.240 nan 0.000 0.528 201 R N 0.147 120.635 120.500 -0.019 0.000 2.513 201 R HA 0.304 4.644 4.340 0.000 0.000 0.245 201 R C -0.186 176.102 176.300 -0.019 0.000 0.908 201 R CA -0.372 55.719 56.100 -0.016 0.000 1.023 201 R CB 0.812 31.102 30.300 -0.017 0.000 1.338 201 R HN 0.214 nan 8.270 nan 0.000 0.575 202 R N 0.595 121.079 120.500 -0.026 0.000 2.515 202 R HA 0.344 4.684 4.340 0.000 0.000 0.291 202 R C -1.836 174.450 176.300 -0.022 0.000 1.046 202 R CA -0.739 55.340 56.100 -0.035 0.000 0.914 202 R CB 1.881 32.141 30.300 -0.067 0.000 1.191 202 R HN -0.004 nan 8.270 nan 0.000 0.435 203 D N 0.550 120.945 120.400 -0.008 0.000 2.710 203 D HA 0.159 4.799 4.640 0.000 0.000 0.276 203 D C -0.941 175.369 176.300 0.017 0.000 1.267 203 D CA -0.286 53.721 54.000 0.012 0.000 0.772 203 D CB 1.905 42.706 40.800 0.002 0.000 1.299 203 D HN 0.389 nan 8.370 nan 0.000 0.421 204 S N -0.306 115.407 115.700 0.020 0.000 2.693 204 S HA 0.806 5.277 4.470 0.000 0.000 0.276 204 S C -0.013 174.582 174.600 -0.007 0.000 1.192 204 S CA -0.467 57.733 58.200 0.001 0.000 0.994 204 S CB 1.591 64.770 63.200 -0.036 0.000 1.012 204 S HN 0.685 nan 8.310 nan 0.000 0.550 205 c N -0.175 118.434 118.600 0.015 0.000 3.336 205 c HA 0.506 5.076 4.570 0.000 0.000 0.339 205 c C -0.706 173.426 174.090 0.069 0.000 1.468 205 c CA -0.540 55.811 56.329 0.036 0.000 1.287 205 c CB 1.197 43.734 42.510 0.046 0.000 1.682 205 c HN 1.121 nan 8.230 nan 0.000 0.451 206 Q N 0.712 120.563 119.800 0.085 0.000 2.368 206 Q HA 0.336 4.676 4.340 0.000 0.000 0.331 206 Q C 1.163 177.252 176.000 0.149 0.000 1.086 206 Q CA 2.100 57.973 55.803 0.116 0.000 1.031 206 Q CB 0.075 28.878 28.738 0.109 0.000 1.125 206 Q HN 1.728 nan 8.270 nan 0.000 0.389 207 G N 3.688 112.594 108.800 0.176 0.000 2.258 207 G HA2 -0.238 3.722 3.960 0.000 0.000 0.233 207 G HA3 -0.238 3.722 3.960 0.000 0.000 0.233 207 G C 0.418 175.479 174.900 0.269 0.000 1.006 207 G CA 0.257 45.505 45.100 0.246 0.000 0.620 207 G HN 0.753 nan 8.290 nan 0.000 0.511 208 D N 1.148 121.646 120.400 0.164 0.000 2.333 208 D HA 0.180 4.820 4.640 0.000 0.000 0.208 208 D C 1.391 177.735 176.300 0.074 0.000 0.984 208 D CA 0.769 54.836 54.000 0.112 0.000 0.873 208 D CB 0.034 40.864 40.800 0.051 0.000 0.935 208 D HN 0.380 nan 8.370 nan 0.000 0.521 209 S N -0.413 115.335 115.700 0.080 0.000 2.573 209 S HA 0.250 4.720 4.470 0.000 0.000 0.297 209 S C 1.582 176.159 174.600 -0.039 0.000 1.280 209 S CA 0.874 59.107 58.200 0.055 0.000 1.061 209 S CB 0.815 64.114 63.200 0.164 0.000 0.812 209 S HN 0.487 nan 8.310 nan 0.000 0.500 210 G N 2.092 110.855 108.800 -0.062 0.000 2.225 210 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 210 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 210 G C 0.420 175.320 174.900 0.000 0.000 0.988 210 G CA -0.003 45.052 45.100 -0.075 0.000 0.625 210 G HN 1.134 nan 8.290 nan 0.000 0.527 211 G N 0.568 109.386 108.800 0.029 0.000 2.616 211 G HA2 0.628 4.588 3.960 0.000 0.000 0.268 211 G HA3 0.628 4.588 3.960 0.000 0.000 0.268 211 G C -2.307 172.640 174.900 0.078 0.000 1.213 211 G CA -0.411 44.723 45.100 0.057 0.000 0.926 211 G HN 0.327 nan 8.290 nan 0.000 0.523 212 P HA 0.311 nan 4.420 nan 0.000 0.294 212 P C -0.974 176.342 177.300 0.027 0.000 1.294 212 P CA -0.700 62.437 63.100 0.061 0.000 0.827 212 P CB 1.995 33.742 31.700 0.079 0.000 0.992 213 L N 5.376 126.593 121.223 -0.010 0.000 2.257 213 L HA 0.428 4.768 4.340 0.000 0.000 0.290 213 L C -0.470 176.321 176.870 -0.132 0.000 1.044 213 L CA -0.596 54.152 54.840 -0.153 0.000 0.810 213 L CB 0.873 42.634 42.059 -0.496 0.000 1.193 213 L HN 0.234 nan 8.230 nan 0.000 0.425 214 V N 2.172 122.081 119.914 -0.009 0.000 2.628 214 V HA 0.742 4.862 4.120 0.000 0.000 0.306 214 V C -0.487 175.851 176.094 0.407 0.000 1.045 214 V CA -0.680 61.721 62.300 0.168 0.000 0.905 214 V CB 1.309 33.302 31.823 0.284 0.000 0.997 214 V HN 0.849 nan 8.190 nan 0.000 0.436 215 c N 3.400 122.229 118.600 0.381 0.000 2.507 215 c HA 0.609 5.179 4.570 0.000 0.000 0.319 215 c C 0.048 174.268 174.090 0.215 0.000 1.208 215 c CA -0.789 55.754 56.329 0.356 0.000 1.619 215 c CB 1.338 43.991 42.510 0.239 0.000 2.230 215 c HN 1.057 nan 8.230 nan 0.000 0.492 216 K N 2.081 122.391 120.400 -0.150 0.000 2.250 216 K HA 0.507 4.827 4.320 0.000 0.000 0.285 216 K C -0.998 175.485 176.600 -0.196 0.000 1.097 216 K CA -0.013 55.947 56.287 -0.546 0.000 0.913 216 K CB 0.249 32.149 32.500 -0.999 0.000 1.179 216 K HN 0.586 nan 8.250 nan 0.000 0.462 217 V N 5.161 125.011 119.914 -0.106 0.000 2.384 217 V HA 0.108 4.228 4.120 0.000 0.000 0.287 217 V C 0.250 176.300 176.094 -0.074 0.000 1.020 217 V CA -0.911 61.360 62.300 -0.047 0.000 0.850 217 V CB 1.123 32.951 31.823 0.008 0.000 0.987 217 V HN 0.973 nan 8.190 nan 0.000 0.436 218 N N 4.057 122.715 118.700 -0.070 0.000 2.707 218 N HA -0.228 4.512 4.740 0.000 0.000 0.253 218 N C 1.079 176.544 175.510 -0.074 0.000 0.998 218 N CA 1.775 54.788 53.050 -0.062 0.000 0.751 218 N CB -0.991 37.469 38.487 -0.045 0.000 0.920 218 N HN 1.560 nan 8.380 nan 0.000 0.539 219 G N -2.409 106.322 108.800 -0.116 0.000 2.176 219 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 219 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 219 G C 0.096 174.909 174.900 -0.146 0.000 0.979 219 G CA 0.602 45.626 45.100 -0.126 0.000 0.641 219 G HN 0.752 nan 8.290 nan 0.000 0.530 220 T N -0.149 114.311 114.554 -0.158 0.000 2.886 220 T HA 0.486 4.836 4.350 0.000 0.000 0.292 220 T C -0.543 174.095 174.700 -0.103 0.000 1.012 220 T CA -0.506 61.541 62.100 -0.088 0.000 0.982 220 T CB 1.210 70.076 68.868 -0.003 0.000 1.018 220 T HN 0.312 nan 8.240 nan 0.000 0.451 221 W N 3.515 124.864 121.300 0.082 0.000 2.356 221 W HA 0.530 5.190 4.660 0.000 0.000 0.311 221 W C -0.252 176.250 176.519 -0.029 0.000 1.328 221 W CA -0.689 56.703 57.345 0.077 0.000 1.251 221 W CB 0.265 29.812 29.460 0.146 0.000 1.280 221 W HN 0.297 nan 8.180 nan 0.000 0.524 222 L N 2.901 124.269 121.223 0.242 0.000 2.346 222 L HA 0.347 4.687 4.340 0.000 0.000 0.274 222 L C 0.133 177.049 176.870 0.078 0.000 1.007 222 L CA -1.249 53.679 54.840 0.147 0.000 0.818 222 L CB 1.757 43.964 42.059 0.247 0.000 1.284 222 L HN 0.329 nan 8.230 nan 0.000 0.424 223 Q N 1.588 121.371 119.800 -0.029 0.000 2.344 223 Q HA 0.275 4.615 4.340 0.000 0.000 0.253 223 Q C 0.541 176.472 176.000 -0.115 0.000 1.050 223 Q CA -0.102 55.647 55.803 -0.090 0.000 0.912 223 Q CB 1.514 30.184 28.738 -0.113 0.000 1.258 223 Q HN 0.852 nan 8.270 nan 0.000 0.443 224 A N 3.497 126.108 122.820 -0.348 0.000 1.970 224 A HA 0.261 4.581 4.320 0.000 0.000 0.216 224 A C 0.814 178.209 177.584 -0.314 0.000 1.170 224 A CA 1.165 52.782 52.037 -0.700 0.000 0.645 224 A CB 0.168 18.218 19.000 -1.583 0.000 0.816 224 A HN 0.750 nan 8.150 nan 0.000 0.447 225 G N -2.549 106.131 108.800 -0.200 0.000 2.649 225 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 225 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 225 G C -1.708 173.252 174.900 0.101 0.000 1.426 225 G CA -0.237 44.846 45.100 -0.027 0.000 0.794 225 G HN 0.333 nan 8.290 nan 0.000 0.483 226 V N 0.531 120.561 119.914 0.192 0.000 2.448 226 V HA 0.377 4.497 4.120 0.000 0.000 0.295 226 V C 0.400 176.601 176.094 0.178 0.000 1.025 226 V CA -0.766 61.634 62.300 0.166 0.000 0.859 226 V CB 1.593 33.467 31.823 0.084 0.000 0.988 226 V HN 0.638 nan 8.190 nan 0.000 0.431 227 V N 4.150 124.131 119.914 0.111 0.000 2.506 227 V HA 0.024 4.144 4.120 0.000 0.000 0.296 227 V C 1.155 177.207 176.094 -0.071 0.000 1.004 227 V CA 1.458 63.648 62.300 -0.183 0.000 1.150 227 V CB 0.662 32.426 31.823 -0.098 0.000 0.911 227 V HN 1.107 nan 8.190 nan 0.000 0.476 228 S N 5.218 120.843 115.700 -0.125 0.000 3.066 228 S HA 0.352 4.822 4.470 0.000 0.000 0.235 228 S C 0.016 174.779 174.600 0.271 0.000 0.995 228 S CA 0.221 58.527 58.200 0.177 0.000 0.835 228 S CB 0.527 63.866 63.200 0.232 0.000 0.814 228 S HN 0.902 nan 8.310 nan 0.000 0.594 229 W N -0.263 120.953 121.300 -0.140 0.000 2.760 229 W HA 0.579 5.239 4.660 0.000 0.000 0.430 229 W C -0.598 175.866 176.519 -0.092 0.000 1.072 229 W CA -0.360 56.909 57.345 -0.126 0.000 1.181 229 W CB 0.225 29.605 29.460 -0.134 0.000 1.466 229 W HN 0.681 nan 8.180 nan 0.000 0.597 230 G N 0.148 109.068 108.800 0.201 0.000 2.325 230 G HA2 0.298 4.258 3.960 0.000 0.000 0.297 230 G HA3 0.298 4.258 3.960 0.000 0.000 0.297 230 G C -2.069 173.002 174.900 0.285 0.000 1.448 230 G CA -1.045 44.069 45.100 0.023 0.000 0.838 230 G HN 0.452 nan 8.290 nan 0.000 0.579 231 E N 0.836 121.187 120.200 0.253 0.000 1.932 231 E HA 0.446 4.796 4.350 0.000 0.000 0.275 231 E C 0.985 177.614 176.600 0.048 0.000 1.159 231 E CA 0.755 57.247 56.400 0.153 0.000 0.905 231 E CB 0.668 30.413 29.700 0.075 0.000 1.059 231 E HN 1.523 nan 8.360 nan 0.000 0.400 232 G N 2.173 111.009 108.800 0.060 0.000 2.697 232 G HA2 -0.284 3.676 3.960 0.000 0.000 0.240 232 G HA3 -0.284 3.676 3.960 0.000 0.000 0.240 232 G C -0.369 174.541 174.900 0.018 0.000 1.346 232 G CA -0.500 44.618 45.100 0.030 0.000 0.887 232 G HN 0.610 nan 8.290 nan 0.000 0.569 233 c N 0.092 118.698 118.600 0.009 0.000 2.340 233 c HA 0.824 5.394 4.570 0.000 0.000 0.323 233 c C 1.185 175.271 174.090 -0.006 0.000 1.260 233 c CA 0.708 57.039 56.329 0.003 0.000 1.464 233 c CB 0.178 42.698 42.510 0.015 0.000 2.156 233 c HN 2.636 nan 8.230 nan 0.000 0.476 234 A N 2.778 125.589 122.820 -0.014 0.000 2.822 234 A HA -0.168 4.152 4.320 0.000 0.000 0.287 234 A C 0.258 177.825 177.584 -0.028 0.000 1.479 234 A CA 0.858 52.884 52.037 -0.019 0.000 0.779 234 A CB -1.440 17.554 19.000 -0.010 0.000 1.022 234 A HN 0.850 nan 8.150 nan 0.000 0.532 235 Q N -0.947 118.827 119.800 -0.044 0.000 2.227 235 Q HA 0.471 4.811 4.340 0.000 0.000 0.245 235 Q C -2.471 173.482 176.000 -0.078 0.000 0.926 235 Q CA -2.034 53.735 55.803 -0.057 0.000 0.895 235 Q CB 0.252 28.950 28.738 -0.067 0.000 1.230 235 Q HN 0.376 nan 8.270 nan 0.000 0.450 236 P HA -0.018 nan 4.420 nan 0.000 0.264 236 P C -0.373 176.857 177.300 -0.117 0.000 1.193 236 P CA 0.350 63.404 63.100 -0.076 0.000 0.763 236 P CB 0.330 31.994 31.700 -0.061 0.000 0.810 237 N N 1.254 119.888 118.700 -0.109 0.000 2.800 237 N HA -0.177 4.563 4.740 0.000 0.000 0.250 237 N C -0.518 174.817 175.510 -0.291 0.000 1.078 237 N CA 0.899 53.864 53.050 -0.143 0.000 0.804 237 N CB -1.040 37.369 38.487 -0.130 0.000 1.135 237 N HN 0.497 nan 8.380 nan 0.000 0.565 238 R N -0.441 119.891 120.500 -0.280 0.000 2.644 238 R HA 0.277 4.617 4.340 0.000 0.000 0.271 238 R C -2.514 173.726 176.300 -0.100 0.000 1.687 238 R CA -1.101 54.722 56.100 -0.461 0.000 1.655 238 R CB 1.187 31.196 30.300 -0.484 0.000 1.285 238 R HN 0.116 nan 8.270 nan 0.000 0.643 239 P HA 0.006 nan 4.420 nan 0.000 0.270 239 P C 0.554 177.890 177.300 0.060 0.000 1.223 239 P CA 0.018 63.158 63.100 0.066 0.000 0.785 239 P CB 0.795 32.544 31.700 0.081 0.000 0.923 240 G N 1.761 110.567 108.800 0.011 0.000 2.441 240 G HA2 0.357 4.317 3.960 0.000 0.000 0.243 240 G HA3 0.357 4.317 3.960 0.000 0.000 0.243 240 G C -0.155 174.632 174.900 -0.187 0.000 1.281 240 G CA -0.405 44.629 45.100 -0.111 0.000 0.854 240 G HN 0.354 nan 8.290 nan 0.000 0.560 241 I N 1.494 121.761 120.570 -0.505 0.000 2.359 241 I HA 0.338 4.509 4.170 0.000 0.000 0.294 241 I C -0.740 175.093 176.117 -0.472 0.000 0.987 241 I CA -1.103 59.868 61.300 -0.549 0.000 1.225 241 I CB 0.959 38.250 38.000 -1.182 0.000 1.366 241 I HN 0.328 nan 8.210 nan 0.000 0.466 242 Y N 2.692 122.884 120.300 -0.180 0.000 2.509 242 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 242 Y C 0.878 176.763 175.900 -0.025 0.000 1.038 242 Y CA -0.965 57.090 58.100 -0.074 0.000 1.089 242 Y CB 1.326 39.740 38.460 -0.078 0.000 1.241 242 Y HN 0.420 nan 8.280 nan 0.000 0.468 243 T N 2.867 117.526 114.554 0.176 0.000 2.870 243 T HA 0.167 4.517 4.350 0.000 0.000 0.300 243 T C 0.142 174.942 174.700 0.166 0.000 0.989 243 T CA -0.547 61.650 62.100 0.161 0.000 1.139 243 T CB 0.110 69.059 68.868 0.135 0.000 0.920 243 T HN 0.407 nan 8.240 nan 0.000 0.537 244 R N 3.456 124.045 120.500 0.149 0.000 2.242 244 R HA 0.223 4.563 4.340 0.000 0.000 0.334 244 R C 0.946 177.373 176.300 0.211 0.000 1.071 244 R CA -0.293 55.888 56.100 0.135 0.000 0.922 244 R CB 0.126 30.484 30.300 0.097 0.000 1.023 244 R HN 0.520 nan 8.270 nan 0.000 0.458 245 V N 3.380 123.404 119.914 0.182 0.000 2.343 245 V HA -0.277 3.843 4.120 0.000 0.000 0.247 245 V C 2.388 178.611 176.094 0.215 0.000 1.051 245 V CA 2.416 64.843 62.300 0.212 0.000 1.036 245 V CB -0.653 31.253 31.823 0.139 0.000 0.654 245 V HN 0.979 nan 8.190 nan 0.000 0.451 246 T N -2.133 112.540 114.554 0.199 0.000 2.803 246 T HA -0.334 4.016 4.350 0.000 0.000 0.269 246 T C 1.827 176.579 174.700 0.087 0.000 1.052 246 T CA 1.929 64.121 62.100 0.154 0.000 1.136 246 T CB -0.729 68.237 68.868 0.163 0.000 0.864 246 T HN 0.496 nan 8.240 nan 0.000 0.467 247 Y N 1.066 121.313 120.300 -0.087 0.000 2.333 247 Y HA -0.063 4.487 4.550 0.000 0.000 0.290 247 Y C 1.127 176.764 175.900 -0.437 0.000 1.144 247 Y CA 1.053 58.955 58.100 -0.330 0.000 1.228 247 Y CB -0.062 38.058 38.460 -0.566 0.000 0.985 247 Y HN 0.292 nan 8.280 nan 0.000 0.542 248 Y N -1.818 118.606 120.300 0.207 0.000 2.612 248 Y HA 0.172 4.722 4.550 0.000 0.000 0.250 248 Y C 1.471 177.483 175.900 0.187 0.000 1.175 248 Y CA -0.595 57.635 58.100 0.216 0.000 1.205 248 Y CB -0.250 38.335 38.460 0.207 0.000 1.201 248 Y HN -0.014 nan 8.280 nan 0.000 0.532 249 L N -0.186 121.137 121.223 0.168 0.000 2.043 249 L HA -0.285 4.055 4.340 0.000 0.000 0.212 249 L C 1.642 178.486 176.870 -0.043 0.000 1.075 249 L CA 1.615 56.446 54.840 -0.015 0.000 0.752 249 L CB -0.166 41.917 42.059 0.041 0.000 0.891 249 L HN 0.206 nan 8.230 nan 0.000 0.432 250 D N -1.197 119.281 120.400 0.130 0.000 2.117 250 D HA -0.231 4.409 4.640 0.000 0.000 0.197 250 D C 1.667 178.097 176.300 0.217 0.000 0.987 250 D CA 1.081 55.184 54.000 0.171 0.000 0.829 250 D CB -0.259 40.624 40.800 0.138 0.000 0.961 250 D HN 0.419 nan 8.370 nan 0.000 0.460 251 W N 1.481 122.861 121.300 0.133 0.000 2.381 251 W HA -0.067 4.593 4.660 0.000 0.000 0.301 251 W C 2.070 178.693 176.519 0.175 0.000 1.205 251 W CA 1.049 58.506 57.345 0.186 0.000 1.285 251 W CB -0.369 29.297 29.460 0.342 0.000 1.133 251 W HN -0.135 nan 8.180 nan 0.000 0.521 252 I N -0.128 120.545 120.570 0.171 0.000 2.163 252 I HA -0.385 3.785 4.170 0.000 0.000 0.243 252 I C 2.211 178.179 176.117 -0.250 0.000 1.085 252 I CA 1.473 62.689 61.300 -0.141 0.000 1.347 252 I CB -0.845 37.074 38.000 -0.135 0.000 1.044 252 I HN 0.026 nan 8.210 nan 0.000 0.408 253 H N -1.204 117.823 119.070 -0.072 0.000 2.546 253 H HA -0.142 4.414 4.556 0.000 0.000 0.277 253 H C 1.856 177.054 175.328 -0.217 0.000 1.004 253 H CA 1.034 57.001 56.048 -0.136 0.000 1.231 253 H CB -0.645 29.081 29.762 -0.060 0.000 1.382 253 H HN 0.514 nan 8.280 nan 0.000 0.580 254 H N -0.761 118.140 119.070 -0.280 0.000 2.524 254 H HA -0.075 4.481 4.556 0.000 0.000 0.282 254 H C 0.829 175.681 175.328 -0.793 0.000 1.016 254 H CA 1.214 56.950 56.048 -0.519 0.000 1.270 254 H CB 0.208 29.579 29.762 -0.651 0.000 1.394 254 H HN 0.194 nan 8.280 nan 0.000 0.568 255 Y N -1.668 118.346 120.300 -0.476 0.000 2.652 255 Y HA 0.257 4.807 4.550 0.000 0.000 0.275 255 Y C 0.452 175.789 175.900 -0.938 0.000 1.133 255 Y CA -0.128 57.569 58.100 -0.671 0.000 1.246 255 Y CB 0.806 38.771 38.460 -0.825 0.000 1.334 255 Y HN -0.102 nan 8.280 nan 0.000 0.493 256 V N 3.989 123.441 119.914 -0.771 0.000 2.385 256 V HA 0.267 4.387 4.120 0.000 0.000 0.269 256 V C -2.212 173.625 176.094 -0.428 0.000 1.043 256 V CA -2.179 59.569 62.300 -0.919 0.000 0.906 256 V CB 0.550 31.936 31.823 -0.728 0.000 0.995 256 V HN -0.016 nan 8.190 nan 0.000 0.467 257 P HA 0.419 nan 4.420 nan 0.000 0.263 257 P C -0.053 177.236 177.300 -0.017 0.000 1.175 257 P CA 0.641 63.655 63.100 -0.144 0.000 0.761 257 P CB 0.297 31.975 31.700 -0.037 0.000 0.794 258 K N 0.000 120.389 120.400 -0.019 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543