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 1es0_1_B DATA FIRST_RESID 5 DATA SEQUENCE RHFVHQFKGE cYFTNGTQRI RLVTRYIYNR EEYLRFDSDV GEYRAVTELG DATA SEQUENCE RHSAEYYNKQ XYXLERTRAE LDTAcRHNYE ETEVPTSLRL EQPNVAISLS DATA SEQUENCE XXXXXXXXNT LVcSVTDFYP AKIKVRWFRN GQEETVGVSS TQLIRNGDWT DATA SEQUENCE FQVLVMLEMT PHQGEVYTcH VEHPSLKSPI TVEWSXXXXX XXXXXXXXXX DATA SEQUENCE XXYEIAPVFV LLEYVT 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.782 176.300 -0.863 0.000 0.893 5 R CA 0.000 55.799 56.100 -0.501 0.000 0.921 5 R CB 0.000 30.160 30.300 -0.233 0.000 0.687 6 H N 1.894 120.613 119.070 -0.586 0.000 2.690 6 H HA 0.603 5.166 4.556 0.011 0.000 0.368 6 H C -1.107 173.735 175.328 -0.809 0.000 1.150 6 H CA -0.545 55.212 56.048 -0.484 0.000 1.174 6 H CB 1.552 31.183 29.762 -0.218 0.000 1.684 6 H HN 0.230 nan 8.280 nan 0.000 0.538 7 F N 1.107 121.136 119.950 0.132 0.000 2.529 7 F HA 0.567 5.096 4.527 0.002 0.000 0.320 7 F C -0.627 175.205 175.800 0.055 0.000 1.118 7 F CA -0.916 57.128 58.000 0.073 0.000 0.915 7 F CB 1.611 40.701 39.000 0.151 0.000 1.161 7 F HN 0.191 nan 8.300 nan 0.000 0.445 8 V N 2.617 122.582 119.914 0.085 0.000 2.735 8 V HA 0.492 4.618 4.120 0.009 0.000 0.310 8 V C -0.993 175.164 176.094 0.105 0.000 1.061 8 V CA -0.700 61.647 62.300 0.077 0.000 0.913 8 V CB 2.072 33.889 31.823 -0.010 0.000 1.005 8 V HN 0.770 nan 8.190 nan 0.000 0.428 9 H N 3.335 122.486 119.070 0.134 0.000 2.806 9 H HA 0.614 5.175 4.556 0.008 0.000 0.367 9 H C -1.404 174.027 175.328 0.172 0.000 1.136 9 H CA -0.502 55.675 56.048 0.215 0.000 1.178 9 H CB 2.481 32.424 29.762 0.301 0.000 1.718 9 H HN 0.760 nan 8.280 nan 0.000 0.540 10 Q N 3.137 122.966 119.800 0.047 0.000 2.389 10 Q HA 0.310 4.656 4.340 0.009 0.000 0.277 10 Q C -1.552 174.541 176.000 0.154 0.000 1.082 10 Q CA -1.007 54.875 55.803 0.132 0.000 0.810 10 Q CB 3.291 32.037 28.738 0.013 0.000 1.374 10 Q HN 0.401 nan 8.270 nan 0.000 0.422 11 F N 1.462 121.414 119.950 0.003 0.000 2.518 11 F HA 0.494 5.026 4.527 0.008 0.000 0.323 11 F C -1.249 174.478 175.800 -0.122 0.000 1.129 11 F CA -0.493 57.421 58.000 -0.144 0.000 0.920 11 F CB 1.216 40.122 39.000 -0.157 0.000 1.160 11 F HN 0.262 nan 8.300 nan 0.000 0.440 12 K N 4.727 124.559 120.400 -0.946 0.000 2.450 12 K HA 0.554 4.880 4.320 0.009 0.000 0.257 12 K C -0.369 175.720 176.600 -0.852 0.000 0.953 12 K CA -0.898 54.989 56.287 -0.667 0.000 0.844 12 K CB 1.935 34.231 32.500 -0.340 0.000 1.103 12 K HN 0.838 nan 8.250 nan 0.000 0.429 13 G N 2.910 111.379 108.800 -0.553 0.000 2.335 13 G HA2 0.317 4.283 3.960 0.009 0.000 0.314 13 G HA3 0.317 4.283 3.960 0.009 0.000 0.314 13 G C -0.800 173.991 174.900 -0.181 0.000 1.129 13 G CA -0.342 44.579 45.100 -0.298 0.000 0.912 13 G HN 0.548 nan 8.290 nan 0.000 0.443 14 E N 0.964 121.063 120.200 -0.168 0.000 2.234 14 E HA 0.390 4.746 4.350 0.009 0.000 0.266 14 E C -1.152 175.263 176.600 -0.310 0.000 0.877 14 E CA -0.568 55.679 56.400 -0.255 0.000 0.758 14 E CB 2.244 31.797 29.700 -0.245 0.000 1.170 14 E HN 0.395 nan 8.360 nan 0.000 0.415 15 c N 3.576 121.922 118.600 -0.424 0.000 2.316 15 c HA 0.401 4.977 4.570 0.009 0.000 0.324 15 c C -0.874 172.716 174.090 -0.834 0.000 1.226 15 c CA -0.887 55.144 56.329 -0.497 0.000 1.450 15 c CB -0.750 41.600 42.510 -0.267 0.000 2.123 15 c HN 0.669 nan 8.230 nan 0.000 0.454 16 Y N 2.191 122.174 120.300 -0.529 0.000 2.323 16 Y HA 0.650 5.205 4.550 0.009 0.000 0.331 16 Y C 0.062 175.575 175.900 -0.644 0.000 1.092 16 Y CA -0.293 57.566 58.100 -0.401 0.000 1.150 16 Y CB 0.661 38.999 38.460 -0.203 0.000 1.200 16 Y HN 0.538 nan 8.280 nan 0.000 0.472 17 F N 0.494 120.529 119.950 0.142 0.000 2.540 17 F HA 0.651 5.184 4.527 0.009 0.000 0.317 17 F C -0.300 175.533 175.800 0.055 0.000 1.104 17 F CA -0.893 57.134 58.000 0.045 0.000 0.913 17 F CB 2.334 41.352 39.000 0.031 0.000 1.170 17 F HN 0.221 nan 8.300 nan 0.000 0.450 18 T N 1.715 116.374 114.554 0.175 0.000 3.011 18 T HA 0.298 4.654 4.350 0.009 0.000 0.303 18 T C -0.841 173.900 174.700 0.068 0.000 0.997 18 T CA -1.027 61.138 62.100 0.108 0.000 1.007 18 T CB 1.110 70.013 68.868 0.059 0.000 1.017 18 T HN 0.664 nan 8.240 nan 0.000 0.443 19 N N 2.502 121.242 118.700 0.068 0.000 2.648 19 N HA -0.131 4.615 4.740 0.009 0.000 0.265 19 N C 0.848 176.371 175.510 0.021 0.000 1.100 19 N CA 2.049 55.125 53.050 0.044 0.000 0.715 19 N CB -1.110 37.393 38.487 0.027 0.000 0.881 19 N HN 1.444 nan 8.380 nan 0.000 0.548 20 G N 1.017 109.835 108.800 0.031 0.000 2.583 20 G HA2 -0.366 3.600 3.960 0.009 0.000 0.292 20 G HA3 -0.366 3.600 3.960 0.009 0.000 0.292 20 G C 0.682 175.377 174.900 -0.342 0.000 1.203 20 G CA 1.330 46.381 45.100 -0.082 0.000 0.987 20 G HN 1.542 nan 8.290 nan 0.000 0.554 21 T N -1.994 112.383 114.554 -0.294 0.000 3.214 21 T HA 0.464 4.820 4.350 0.009 0.000 0.264 21 T C 1.521 176.191 174.700 -0.051 0.000 1.012 21 T CA 1.151 63.131 62.100 -0.199 0.000 0.901 21 T CB 1.108 69.867 68.868 -0.182 0.000 1.070 21 T HN 0.669 nan 8.240 nan 0.000 0.561 22 Q N 2.277 122.056 119.800 -0.035 0.000 2.084 22 Q HA 0.009 4.354 4.340 0.009 0.000 0.202 22 Q C 0.457 176.456 176.000 -0.002 0.000 0.978 22 Q CA 1.411 57.209 55.803 -0.008 0.000 0.844 22 Q CB 0.085 28.823 28.738 -0.001 0.000 0.898 22 Q HN 0.567 nan 8.270 nan 0.000 0.426 23 R N 0.020 120.521 120.500 0.001 0.000 2.483 23 R HA 0.533 4.879 4.340 0.009 0.000 0.303 23 R C -1.087 175.205 176.300 -0.015 0.000 0.987 23 R CA -0.280 55.817 56.100 -0.005 0.000 0.881 23 R CB 1.588 31.885 30.300 -0.005 0.000 1.177 23 R HN 0.106 nan 8.270 nan 0.000 0.451 24 I N 1.700 122.247 120.570 -0.038 0.000 2.693 24 I HA 0.560 4.736 4.170 0.009 0.000 0.303 24 I C -0.226 175.830 176.117 -0.101 0.000 1.025 24 I CA -1.050 60.182 61.300 -0.115 0.000 1.086 24 I CB 2.283 40.238 38.000 -0.076 0.000 1.268 24 I HN 0.403 nan 8.210 nan 0.000 0.440 25 R N 4.206 124.623 120.500 -0.139 0.000 2.548 25 R HA 0.580 4.925 4.340 0.009 0.000 0.280 25 R C -2.175 174.115 176.300 -0.016 0.000 1.061 25 R CA -0.696 55.373 56.100 -0.052 0.000 0.915 25 R CB 2.061 32.343 30.300 -0.031 0.000 1.210 25 R HN 0.538 nan 8.270 nan 0.000 0.442 26 L N 4.535 125.760 121.223 0.003 0.000 2.334 26 L HA 0.703 5.048 4.340 0.009 0.000 0.276 26 L C -1.555 175.348 176.870 0.055 0.000 1.014 26 L CA -0.476 54.392 54.840 0.047 0.000 0.815 26 L CB 2.136 44.279 42.059 0.140 0.000 1.268 26 L HN 0.415 nan 8.230 nan 0.000 0.428 27 V N 3.012 122.972 119.914 0.076 0.000 2.888 27 V HA 0.635 4.760 4.120 0.009 0.000 0.309 27 V C -0.606 175.511 176.094 0.039 0.000 1.114 27 V CA -0.467 61.864 62.300 0.052 0.000 0.940 27 V CB 2.404 34.274 31.823 0.077 0.000 1.021 27 V HN 0.856 nan 8.190 nan 0.000 0.426 28 T N 4.711 119.314 114.554 0.081 0.000 2.841 28 T HA 0.586 4.941 4.350 0.009 0.000 0.285 28 T C -0.564 174.122 174.700 -0.024 0.000 0.991 28 T CA -0.638 61.460 62.100 -0.003 0.000 0.966 28 T CB 1.153 70.216 68.868 0.326 0.000 0.962 28 T HN 0.589 nan 8.240 nan 0.000 0.438 29 R N 2.068 122.391 120.500 -0.295 0.000 2.534 29 R HA 0.516 4.862 4.340 0.009 0.000 0.301 29 R C -1.436 174.700 176.300 -0.274 0.000 0.961 29 R CA -0.839 55.154 56.100 -0.179 0.000 0.871 29 R CB 1.707 31.899 30.300 -0.181 0.000 1.170 29 R HN 0.534 nan 8.270 nan 0.000 0.446 30 Y N 2.790 122.958 120.300 -0.219 0.000 2.328 30 Y HA 0.452 5.007 4.550 0.009 0.000 0.337 30 Y C -0.042 175.579 175.900 -0.465 0.000 0.966 30 Y CA -0.613 57.342 58.100 -0.241 0.000 1.136 30 Y CB 1.272 39.510 38.460 -0.369 0.000 1.170 30 Y HN 0.368 nan 8.280 nan 0.000 0.470 31 I N 3.906 124.368 120.570 -0.180 0.000 2.498 31 I HA 0.220 4.396 4.170 0.009 0.000 0.290 31 I C -1.331 174.716 176.117 -0.116 0.000 1.032 31 I CA -1.044 60.210 61.300 -0.077 0.000 1.073 31 I CB 1.705 39.657 38.000 -0.080 0.000 1.251 31 I HN 0.447 nan 8.210 nan 0.000 0.426 32 Y N 7.801 128.169 120.300 0.115 0.000 2.369 32 Y HA 0.386 4.940 4.550 0.007 0.000 0.337 32 Y C 0.726 176.682 175.900 0.094 0.000 0.961 32 Y CA -0.266 57.891 58.100 0.096 0.000 1.186 32 Y CB 0.151 38.684 38.460 0.122 0.000 1.139 32 Y HN 0.757 nan 8.280 nan 0.000 0.494 33 N N 3.153 121.582 118.700 -0.452 0.000 3.084 33 N HA -0.331 4.415 4.740 0.009 0.000 0.197 33 N C 0.338 175.769 175.510 -0.131 0.000 0.452 33 N CA 2.429 55.277 53.050 -0.336 0.000 1.891 33 N CB -0.703 37.537 38.487 -0.412 0.000 1.456 33 N HN 0.808 nan 8.380 nan 0.000 0.380 34 R N 1.396 121.853 120.500 -0.071 0.000 2.572 34 R HA 0.244 4.589 4.340 0.009 0.000 0.370 34 R C -0.386 175.929 176.300 0.025 0.000 1.005 34 R CA -0.116 55.971 56.100 -0.022 0.000 1.146 34 R CB 0.936 31.223 30.300 -0.022 0.000 1.390 34 R HN 0.379 nan 8.270 nan 0.000 0.553 35 E N 2.247 122.494 120.200 0.079 0.000 2.134 35 E HA 0.073 4.428 4.350 0.009 0.000 0.278 35 E C -1.036 175.677 176.600 0.187 0.000 0.959 35 E CA -0.253 56.231 56.400 0.141 0.000 0.783 35 E CB 1.183 31.004 29.700 0.202 0.000 1.095 35 E HN 0.053 nan 8.360 nan 0.000 0.399 36 E N 4.564 124.828 120.200 0.105 0.000 2.180 36 E HA 0.017 4.373 4.350 0.009 0.000 0.283 36 E C -0.351 176.311 176.600 0.103 0.000 1.061 36 E CA -0.154 56.270 56.400 0.041 0.000 0.861 36 E CB 0.410 30.105 29.700 -0.009 0.000 1.056 36 E HN 0.662 nan 8.360 nan 0.000 0.407 37 Y N 3.462 123.818 120.300 0.093 0.000 2.483 37 Y HA 0.329 4.887 4.550 0.013 0.000 0.258 37 Y C -0.369 175.573 175.900 0.070 0.000 1.083 37 Y CA -0.674 57.471 58.100 0.076 0.000 1.283 37 Y CB 0.487 38.994 38.460 0.079 0.000 1.178 37 Y HN 0.330 nan 8.280 nan 0.000 0.515 38 L N 1.955 122.910 121.223 -0.448 0.000 2.408 38 L HA 0.656 5.001 4.340 0.009 0.000 0.268 38 L C -0.877 175.983 176.870 -0.016 0.000 0.986 38 L CA -1.398 53.304 54.840 -0.230 0.000 0.820 38 L CB 2.053 43.815 42.059 -0.495 0.000 1.303 38 L HN 0.292 nan 8.230 nan 0.000 0.411 39 R N 3.795 124.370 120.500 0.126 0.000 2.668 39 R HA 0.530 4.875 4.340 0.009 0.000 0.272 39 R C -2.240 174.189 176.300 0.216 0.000 1.019 39 R CA -0.622 55.582 56.100 0.173 0.000 0.894 39 R CB 1.673 32.001 30.300 0.047 0.000 1.228 39 R HN 0.585 nan 8.270 nan 0.000 0.460 40 F N 2.922 122.864 119.950 -0.014 0.000 2.507 40 F HA 0.473 5.005 4.527 0.008 0.000 0.325 40 F C -1.396 174.324 175.800 -0.134 0.000 1.116 40 F CA -0.666 57.174 58.000 -0.267 0.000 0.930 40 F CB 1.826 40.463 39.000 -0.605 0.000 1.146 40 F HN 0.489 nan 8.300 nan 0.000 0.447 41 D N 3.401 123.178 120.400 -1.037 0.000 2.788 41 D HA 0.242 4.887 4.640 0.009 0.000 0.247 41 D C 0.241 176.035 176.300 -0.843 0.000 1.236 41 D CA -0.232 53.351 54.000 -0.695 0.000 0.898 41 D CB 2.412 42.999 40.800 -0.354 0.000 1.401 41 D HN 0.535 nan 8.370 nan 0.000 0.549 42 S N 2.368 117.737 115.700 -0.551 0.000 2.380 42 S HA -0.198 4.278 4.470 0.009 0.000 0.229 42 S C 1.041 175.500 174.600 -0.235 0.000 1.043 42 S CA 1.346 59.360 58.200 -0.310 0.000 1.038 42 S CB -0.067 63.070 63.200 -0.105 0.000 0.872 42 S HN 0.579 nan 8.310 nan 0.000 0.456 43 D N 0.162 120.435 120.400 -0.212 0.000 2.221 43 D HA -0.064 4.582 4.640 0.009 0.000 0.204 43 D C 1.729 177.937 176.300 -0.152 0.000 0.982 43 D CA 0.653 54.560 54.000 -0.154 0.000 0.857 43 D CB -0.048 40.664 40.800 -0.145 0.000 0.934 43 D HN 0.231 nan 8.370 nan 0.000 0.475 44 V N -1.535 118.249 119.914 -0.218 0.000 2.521 44 V HA 0.253 4.379 4.120 0.009 0.000 0.239 44 V C 1.885 177.890 176.094 -0.147 0.000 1.053 44 V CA 1.234 63.431 62.300 -0.171 0.000 1.073 44 V CB 0.140 31.852 31.823 -0.185 0.000 0.746 44 V HN 0.358 nan 8.190 nan 0.000 0.476 45 G N 0.886 109.534 108.800 -0.252 0.000 2.179 45 G HA2 -0.168 3.798 3.960 0.009 0.000 0.220 45 G HA3 -0.168 3.798 3.960 0.009 0.000 0.220 45 G C 0.057 175.040 174.900 0.138 0.000 0.990 45 G CA 0.285 45.350 45.100 -0.059 0.000 0.646 45 G HN 0.704 nan 8.290 nan 0.000 0.517 46 E N -1.162 119.050 120.200 0.021 0.000 2.437 46 E HA 0.608 4.964 4.350 0.009 0.000 0.280 46 E C -1.144 175.568 176.600 0.186 0.000 1.044 46 E CA -1.395 55.151 56.400 0.243 0.000 0.826 46 E CB 0.802 30.616 29.700 0.191 0.000 1.358 46 E HN 0.109 nan 8.360 nan 0.000 0.459 47 Y N 0.655 121.176 120.300 0.368 0.000 2.359 47 Y HA 0.319 4.874 4.550 0.010 0.000 0.330 47 Y C 0.463 176.443 175.900 0.134 0.000 1.143 47 Y CA -0.014 58.248 58.100 0.270 0.000 1.318 47 Y CB 0.770 39.379 38.460 0.247 0.000 1.234 47 Y HN 0.142 nan 8.280 nan 0.000 0.522 48 R N 1.702 122.336 120.500 0.224 0.000 2.686 48 R HA 0.651 4.997 4.340 0.009 0.000 0.283 48 R C -0.957 175.409 176.300 0.110 0.000 0.978 48 R CA -1.274 54.903 56.100 0.127 0.000 0.897 48 R CB 1.916 32.250 30.300 0.057 0.000 1.192 48 R HN 0.721 nan 8.270 nan 0.000 0.457 49 A N 2.028 124.900 122.820 0.087 0.000 2.409 49 A HA 0.303 4.628 4.320 0.009 0.000 0.267 49 A C 1.037 178.658 177.584 0.062 0.000 1.127 49 A CA -0.425 51.659 52.037 0.078 0.000 0.795 49 A CB 0.441 19.477 19.000 0.060 0.000 1.061 49 A HN 0.492 nan 8.150 nan 0.000 0.502 50 V N 2.209 122.165 119.914 0.070 0.000 2.878 50 V HA 0.058 4.184 4.120 0.009 0.000 0.250 50 V C 1.256 177.388 176.094 0.065 0.000 1.075 50 V CA 1.856 64.188 62.300 0.054 0.000 1.096 50 V CB -1.050 30.800 31.823 0.045 0.000 0.724 50 V HN 1.049 nan 8.190 nan 0.000 0.467 51 T N -3.735 110.875 114.554 0.094 0.000 2.816 51 T HA 0.412 4.767 4.350 0.009 0.000 0.299 51 T C 0.429 175.167 174.700 0.064 0.000 1.230 51 T CA -0.147 62.002 62.100 0.081 0.000 1.007 51 T CB 2.290 71.222 68.868 0.106 0.000 1.289 51 T HN -0.050 nan 8.240 nan 0.000 0.508 52 E N -0.125 120.093 120.200 0.031 0.000 2.219 52 E HA -0.112 4.244 4.350 0.009 0.000 0.198 52 E C 1.582 178.170 176.600 -0.020 0.000 0.998 52 E CA 1.157 57.553 56.400 -0.007 0.000 0.818 52 E CB -0.502 29.192 29.700 -0.010 0.000 0.741 52 E HN 0.566 nan 8.360 nan 0.000 0.477 53 L N -0.907 120.322 121.223 0.010 0.000 2.201 53 L HA 0.101 4.446 4.340 0.009 0.000 0.212 53 L C 1.951 178.797 176.870 -0.040 0.000 1.105 53 L CA 1.954 56.763 54.840 -0.051 0.000 0.775 53 L CB -0.410 41.605 42.059 -0.072 0.000 0.913 53 L HN 0.243 nan 8.230 nan 0.000 0.440 54 G N -2.107 106.774 108.800 0.136 0.000 3.126 54 G HA2 -0.027 3.939 3.960 0.009 0.000 0.224 54 G HA3 -0.027 3.939 3.960 0.009 0.000 0.224 54 G C 1.519 176.481 174.900 0.103 0.000 1.142 54 G CA 0.080 45.341 45.100 0.269 0.000 0.759 54 G HN 0.214 nan 8.290 nan 0.000 0.550 55 R N 0.171 120.660 120.500 -0.019 0.000 2.206 55 R HA -0.252 4.094 4.340 0.009 0.000 0.240 55 R C 2.036 178.267 176.300 -0.115 0.000 1.117 55 R CA 2.200 58.217 56.100 -0.138 0.000 0.915 55 R CB -0.322 29.770 30.300 -0.346 0.000 0.888 55 R HN 0.387 nan 8.270 nan 0.000 0.432 56 H N -0.741 118.369 119.070 0.067 0.000 2.502 56 H HA 0.076 4.636 4.556 0.007 0.000 0.283 56 H C 2.298 177.701 175.328 0.125 0.000 1.015 56 H CA 1.127 57.220 56.048 0.075 0.000 1.298 56 H CB 0.008 29.790 29.762 0.034 0.000 1.411 56 H HN 0.250 nan 8.280 nan 0.000 0.556 57 S N 0.832 116.665 115.700 0.222 0.000 2.368 57 S HA -0.137 4.338 4.470 0.009 0.000 0.225 57 S C 2.486 177.223 174.600 0.229 0.000 1.030 57 S CA 0.916 59.268 58.200 0.253 0.000 0.999 57 S CB -0.198 63.118 63.200 0.195 0.000 0.844 57 S HN 0.557 nan 8.310 nan 0.000 0.459 58 A N 1.815 124.721 122.820 0.143 0.000 1.883 58 A HA -0.217 4.109 4.320 0.009 0.000 0.217 58 A C 1.996 179.701 177.584 0.203 0.000 1.186 58 A CA 1.772 53.901 52.037 0.153 0.000 0.624 58 A CB -0.669 18.423 19.000 0.152 0.000 0.822 58 A HN 0.619 nan 8.150 nan 0.000 0.444 59 E N -1.787 118.536 120.200 0.205 0.000 2.077 59 E HA -0.229 4.127 4.350 0.009 0.000 0.193 59 E C 1.957 178.662 176.600 0.175 0.000 0.989 59 E CA 1.532 58.044 56.400 0.186 0.000 0.800 59 E CB -0.374 29.444 29.700 0.197 0.000 0.746 59 E HN 0.766 nan 8.360 nan 0.000 0.452 60 Y N 0.486 120.839 120.300 0.088 0.000 2.114 60 Y HA -0.275 4.281 4.550 0.011 0.000 0.284 60 Y C 1.961 177.800 175.900 -0.102 0.000 1.143 60 Y CA 1.521 59.618 58.100 -0.006 0.000 1.135 60 Y CB -0.430 38.046 38.460 0.027 0.000 0.980 60 Y HN 0.005 nan 8.280 nan 0.000 0.499 61 Y N 0.347 120.532 120.300 -0.192 0.000 2.274 61 Y HA -0.235 4.320 4.550 0.008 0.000 0.290 61 Y C 2.435 178.194 175.900 -0.235 0.000 1.145 61 Y CA 1.592 59.471 58.100 -0.367 0.000 1.203 61 Y CB -0.759 37.152 38.460 -0.915 0.000 0.984 61 Y HN 0.218 nan 8.280 nan 0.000 0.533 62 N N -0.008 118.757 118.700 0.108 0.000 2.188 62 N HA -0.135 4.611 4.740 0.009 0.000 0.184 62 N C 2.140 177.664 175.510 0.024 0.000 1.018 62 N CA 1.797 54.968 53.050 0.203 0.000 0.858 62 N CB -0.172 38.451 38.487 0.227 0.000 0.989 62 N HN 0.468 nan 8.380 nan 0.000 0.426 63 K N 0.944 121.281 120.400 -0.105 0.000 2.243 63 K HA 0.041 4.367 4.320 0.009 0.000 0.201 63 K C 1.310 177.713 176.600 -0.328 0.000 1.051 63 K CA 0.741 56.927 56.287 -0.168 0.000 0.970 63 K CB -0.037 32.373 32.500 -0.149 0.000 0.755 63 K HN 0.152 nan 8.250 nan 0.000 0.465 69 E N 0.903 121.145 120.200 0.070 0.000 2.005 69 E HA -0.237 4.118 4.350 0.009 0.000 0.198 69 E C 2.208 178.832 176.600 0.041 0.000 1.010 69 E CA 2.347 58.776 56.400 0.048 0.000 0.825 69 E CB -0.261 29.460 29.700 0.035 0.000 0.769 69 E HN 0.314 nan 8.360 nan 0.000 0.456 70 R N -0.655 119.881 120.500 0.059 0.000 2.133 70 R HA -0.165 4.180 4.340 0.009 0.000 0.247 70 R C 2.063 178.381 176.300 0.031 0.000 1.151 70 R CA 2.012 58.143 56.100 0.052 0.000 0.971 70 R CB -0.427 29.913 30.300 0.067 0.000 0.866 70 R HN 0.279 nan 8.270 nan 0.000 0.447 71 T N 0.086 114.629 114.554 -0.019 0.000 2.698 71 T HA -0.053 4.303 4.350 0.009 0.000 0.260 71 T C 1.741 176.273 174.700 -0.279 0.000 1.044 71 T CA 1.218 63.190 62.100 -0.214 0.000 1.149 71 T CB -0.193 68.368 68.868 -0.512 0.000 0.864 71 T HN 0.352 nan 8.240 nan 0.000 0.419 72 R N 1.267 121.630 120.500 -0.228 0.000 2.117 72 R HA -0.075 4.270 4.340 0.009 0.000 0.243 72 R C 2.709 179.059 176.300 0.083 0.000 1.143 72 R CA 1.363 57.489 56.100 0.044 0.000 0.968 72 R CB -0.542 29.834 30.300 0.127 0.000 0.863 72 R HN 0.377 nan 8.270 nan 0.000 0.444 73 A N 1.248 124.099 122.820 0.052 0.000 2.019 73 A HA -0.171 4.154 4.320 0.009 0.000 0.219 73 A C 1.766 179.403 177.584 0.088 0.000 1.164 73 A CA 1.181 53.260 52.037 0.069 0.000 0.644 73 A CB -0.273 18.762 19.000 0.057 0.000 0.805 73 A HN 0.341 nan 8.150 nan 0.000 0.449 74 E N -0.700 119.555 120.200 0.091 0.000 2.267 74 E HA -0.194 4.162 4.350 0.009 0.000 0.197 74 E C 1.724 178.401 176.600 0.127 0.000 0.998 74 E CA 0.883 57.354 56.400 0.118 0.000 0.830 74 E CB -0.263 29.514 29.700 0.128 0.000 0.751 74 E HN 0.558 nan 8.360 nan 0.000 0.491 75 L N 1.143 122.445 121.223 0.130 0.000 2.127 75 L HA -0.202 4.143 4.340 0.009 0.000 0.211 75 L C 1.435 178.378 176.870 0.122 0.000 1.089 75 L CA 1.832 56.745 54.840 0.122 0.000 0.757 75 L CB -0.006 42.125 42.059 0.121 0.000 0.899 75 L HN -0.018 nan 8.230 nan 0.000 0.434 76 D N -1.760 118.712 120.400 0.120 0.000 2.414 76 D HA -0.041 4.605 4.640 0.009 0.000 0.237 76 D C 2.082 178.473 176.300 0.152 0.000 0.975 76 D CA 1.682 55.759 54.000 0.128 0.000 0.917 76 D CB -0.126 40.734 40.800 0.100 0.000 1.061 76 D HN 0.453 nan 8.370 nan 0.000 0.480 77 T N -1.123 113.503 114.554 0.120 0.000 3.007 77 T HA 0.149 4.504 4.350 0.009 0.000 0.270 77 T C 1.624 176.409 174.700 0.142 0.000 1.107 77 T CA 1.181 63.338 62.100 0.095 0.000 1.118 77 T CB 0.238 69.141 68.868 0.058 0.000 0.889 77 T HN 0.056 nan 8.240 nan 0.000 0.506 78 A N 0.203 123.124 122.820 0.169 0.000 2.080 78 A HA 0.353 4.679 4.320 0.009 0.000 0.211 78 A C 2.553 180.277 177.584 0.234 0.000 1.708 78 A CA 0.465 52.608 52.037 0.177 0.000 0.825 78 A CB -0.732 18.341 19.000 0.121 0.000 1.261 78 A HN 0.546 nan 8.150 nan 0.000 0.573 79 c N -0.397 118.336 118.600 0.222 0.000 2.455 79 c HA -0.035 4.540 4.570 0.009 0.000 0.281 79 c C 2.782 177.143 174.090 0.452 0.000 1.237 79 c CA 1.415 57.937 56.329 0.322 0.000 1.726 79 c CB -1.224 41.362 42.510 0.126 0.000 2.068 79 c HN 0.688 nan 8.230 nan 0.000 0.466 80 R N -0.166 120.528 120.500 0.323 0.000 2.091 80 R HA -0.194 4.152 4.340 0.009 0.000 0.238 80 R C 2.247 178.700 176.300 0.255 0.000 1.136 80 R CA 2.202 58.469 56.100 0.280 0.000 0.959 80 R CB -0.567 29.845 30.300 0.187 0.000 0.856 80 R HN 0.777 nan 8.270 nan 0.000 0.437 81 H N 0.583 119.748 119.070 0.158 0.000 2.293 81 H HA -0.046 4.515 4.556 0.009 0.000 0.300 81 H C 1.736 177.133 175.328 0.115 0.000 1.082 81 H CA 2.312 58.431 56.048 0.120 0.000 1.308 81 H CB -0.159 29.661 29.762 0.097 0.000 1.375 81 H HN 0.232 nan 8.280 nan 0.000 0.495 82 N N -0.371 118.377 118.700 0.080 0.000 2.104 82 N HA -0.199 4.546 4.740 0.009 0.000 0.190 82 N C 1.758 177.236 175.510 -0.054 0.000 1.024 82 N CA 1.432 54.476 53.050 -0.010 0.000 0.853 82 N CB -0.804 37.757 38.487 0.124 0.000 1.008 82 N HN 0.446 nan 8.380 nan 0.000 0.424 83 Y N 1.914 122.136 120.300 -0.129 0.000 2.089 83 Y HA -0.127 4.428 4.550 0.009 0.000 0.282 83 Y C 2.115 177.879 175.900 -0.226 0.000 1.139 83 Y CA 1.690 59.598 58.100 -0.321 0.000 1.123 83 Y CB -0.235 37.840 38.460 -0.642 0.000 0.980 83 Y HN 0.124 nan 8.280 nan 0.000 0.493 84 E N -0.832 119.466 120.200 0.163 0.000 2.106 84 E HA -0.153 4.203 4.350 0.009 0.000 0.192 84 E C 2.082 178.646 176.600 -0.061 0.000 0.984 84 E CA 1.238 57.691 56.400 0.088 0.000 0.806 84 E CB -0.077 29.683 29.700 0.100 0.000 0.750 84 E HN 0.696 nan 8.360 nan 0.000 0.458 85 E N 0.674 120.769 120.200 -0.176 0.000 2.431 85 E HA -0.001 4.354 4.350 0.009 0.000 0.200 85 E C 1.674 178.157 176.600 -0.195 0.000 0.995 85 E CA 1.013 57.286 56.400 -0.212 0.000 0.915 85 E CB -0.020 29.465 29.700 -0.358 0.000 0.930 85 E HN 0.351 nan 8.360 nan 0.000 0.496 86 T N -3.241 111.189 114.554 -0.207 0.000 3.057 86 T HA 0.073 4.428 4.350 0.009 0.000 0.254 86 T C 1.548 176.146 174.700 -0.170 0.000 0.965 86 T CA 0.525 62.529 62.100 -0.159 0.000 0.978 86 T CB 0.157 68.950 68.868 -0.125 0.000 1.169 86 T HN 0.172 nan 8.240 nan 0.000 0.489 87 E N 1.560 121.617 120.200 -0.239 0.000 2.112 87 E HA 0.074 4.429 4.350 0.009 0.000 0.190 87 E C 2.405 178.816 176.600 -0.315 0.000 0.979 87 E CA 0.681 56.907 56.400 -0.290 0.000 0.814 87 E CB -0.435 28.992 29.700 -0.454 0.000 0.762 87 E HN 0.339 nan 8.360 nan 0.000 0.460 88 V N 2.709 122.408 119.914 -0.360 0.000 2.282 88 V HA -0.187 3.938 4.120 0.009 0.000 0.249 88 V C -0.516 175.489 176.094 -0.148 0.000 1.057 88 V CA 2.258 64.404 62.300 -0.256 0.000 1.032 88 V CB -1.511 30.212 31.823 -0.168 0.000 0.645 88 V HN 0.232 nan 8.190 nan 0.000 0.447 89 P HA -0.030 nan 4.420 nan 0.000 0.241 89 P C 0.987 178.229 177.300 -0.098 0.000 1.191 89 P CA 1.727 64.771 63.100 -0.093 0.000 0.771 89 P CB 0.116 31.766 31.700 -0.083 0.000 0.929 90 T N -2.940 111.543 114.554 -0.118 0.000 2.995 90 T HA 0.050 4.406 4.350 0.009 0.000 0.170 90 T C 1.987 176.625 174.700 -0.104 0.000 0.844 90 T CA 1.010 63.033 62.100 -0.129 0.000 1.137 90 T CB -0.910 67.860 68.868 -0.164 0.000 2.193 90 T HN 0.005 nan 8.240 nan 0.000 0.384 91 S N 2.219 117.863 115.700 -0.092 0.000 2.380 91 S HA -0.094 4.381 4.470 0.009 0.000 0.229 91 S C 2.006 176.691 174.600 0.142 0.000 1.043 91 S CA 1.602 59.838 58.200 0.061 0.000 1.038 91 S CB -1.326 62.000 63.200 0.211 0.000 0.872 91 S HN 0.499 nan 8.310 nan 0.000 0.456 92 L N 0.407 121.635 121.223 0.008 0.000 2.610 92 L HA 0.152 4.497 4.340 0.009 0.000 0.232 92 L C 0.985 177.876 176.870 0.034 0.000 1.149 92 L CA 0.429 55.272 54.840 0.005 0.000 0.872 92 L CB -0.254 41.724 42.059 -0.134 0.000 0.992 92 L HN 0.151 nan 8.230 nan 0.000 0.447 93 R N 1.090 121.611 120.500 0.036 0.000 2.335 93 R HA 0.653 4.999 4.340 0.009 0.000 0.302 93 R C -1.352 174.994 176.300 0.077 0.000 1.147 93 R CA -0.206 55.917 56.100 0.037 0.000 1.111 93 R CB 0.961 31.258 30.300 -0.005 0.000 1.122 93 R HN 0.079 nan 8.270 nan 0.000 0.557 94 L N 1.839 123.192 121.223 0.216 0.000 4.439 94 L HA 0.099 4.444 4.340 0.009 0.000 0.261 94 L C -1.199 175.813 176.870 0.238 0.000 1.052 94 L CA -0.465 54.534 54.840 0.266 0.000 1.191 94 L CB 1.986 44.151 42.059 0.178 0.000 1.969 94 L HN 0.391 nan 8.230 nan 0.000 0.580 95 E N 3.353 123.747 120.200 0.324 0.000 2.155 95 E HA 0.333 4.688 4.350 0.009 0.000 0.264 95 E C -0.967 175.734 176.600 0.168 0.000 0.886 95 E CA -0.549 55.983 56.400 0.219 0.000 0.752 95 E CB 2.321 32.159 29.700 0.231 0.000 1.133 95 E HN 0.471 nan 8.360 nan 0.000 0.414 96 Q N 3.719 123.580 119.800 0.102 0.000 2.332 96 Q HA 0.200 4.545 4.340 0.009 0.000 0.263 96 Q C -1.951 174.055 176.000 0.010 0.000 0.979 96 Q CA -1.471 54.356 55.803 0.039 0.000 0.885 96 Q CB 0.694 29.457 28.738 0.042 0.000 1.218 96 Q HN 0.229 nan 8.270 nan 0.000 0.405 97 P HA 0.074 nan 4.420 nan 0.000 0.276 97 P C -0.977 176.328 177.300 0.009 0.000 1.244 97 P CA -0.365 62.742 63.100 0.011 0.000 0.801 97 P CB 0.829 32.425 31.700 -0.173 0.000 1.006 98 N N 0.304 119.033 118.700 0.049 0.000 2.405 98 N HA 0.409 5.155 4.740 0.009 0.000 0.299 98 N C -0.899 174.620 175.510 0.014 0.000 1.075 98 N CA -0.511 52.554 53.050 0.026 0.000 0.884 98 N CB 1.632 40.142 38.487 0.040 0.000 1.194 98 N HN 0.114 nan 8.380 nan 0.000 0.491 99 V N 0.466 120.376 119.914 -0.007 0.000 2.531 99 V HA 0.863 4.988 4.120 0.009 0.000 0.301 99 V C -0.391 175.704 176.094 0.001 0.000 1.034 99 V CA -0.856 61.429 62.300 -0.024 0.000 0.865 99 V CB 1.319 33.100 31.823 -0.070 0.000 0.995 99 V HN 0.825 nan 8.190 nan 0.000 0.424 100 A N 5.268 128.098 122.820 0.016 0.000 2.515 100 A HA 0.934 5.259 4.320 0.009 0.000 0.298 100 A C -1.216 176.410 177.584 0.071 0.000 1.059 100 A CA -0.541 51.527 52.037 0.051 0.000 0.698 100 A CB 1.526 20.562 19.000 0.060 0.000 1.289 100 A HN 0.736 nan 8.150 nan 0.000 0.404 101 I N 2.028 122.674 120.570 0.127 0.000 2.404 101 I HA 0.553 4.728 4.170 0.009 0.000 0.293 101 I C 0.387 176.588 176.117 0.140 0.000 0.992 101 I CA -0.307 61.089 61.300 0.160 0.000 1.149 101 I CB 2.104 40.266 38.000 0.270 0.000 1.315 101 I HN 0.776 nan 8.210 nan 0.000 0.446 102 S N 6.370 122.097 115.700 0.046 0.000 2.627 102 S HA 0.728 5.203 4.470 0.009 0.000 0.283 102 S C -1.224 173.306 174.600 -0.116 0.000 1.127 102 S CA -0.827 57.392 58.200 0.032 0.000 0.863 102 S CB 2.252 65.483 63.200 0.051 0.000 1.121 102 S HN 0.446 nan 8.310 nan 0.000 0.479 103 L N 2.960 124.134 121.223 -0.082 0.000 2.296 103 L HA 0.651 4.997 4.340 0.009 0.000 0.286 103 L C 0.536 177.357 176.870 -0.082 0.000 1.023 103 L CA 0.068 54.802 54.840 -0.176 0.000 0.812 103 L CB 1.496 43.491 42.059 -0.107 0.000 1.223 103 L HN 1.058 nan 8.230 nan 0.000 0.421 114 T N 1.277 115.704 114.554 -0.212 0.000 2.952 114 T HA 0.630 4.986 4.350 0.009 0.000 0.305 114 T C -0.865 173.619 174.700 -0.361 0.000 1.064 114 T CA -0.325 61.609 62.100 -0.276 0.000 1.008 114 T CB 0.866 69.621 68.868 -0.188 0.000 1.078 114 T HN 0.600 nan 8.240 nan 0.000 0.459 115 L N 2.747 123.657 121.223 -0.522 0.000 2.307 115 L HA 0.704 5.050 4.340 0.009 0.000 0.282 115 L C -0.583 176.134 176.870 -0.256 0.000 1.051 115 L CA -0.942 53.550 54.840 -0.579 0.000 0.804 115 L CB 1.470 42.910 42.059 -1.031 0.000 1.197 115 L HN 0.337 nan 8.230 nan 0.000 0.431 116 V N 2.428 122.302 119.914 -0.067 0.000 2.407 116 V HA 0.188 4.314 4.120 0.009 0.000 0.291 116 V C -0.358 175.865 176.094 0.216 0.000 1.018 116 V CA -0.627 61.733 62.300 0.099 0.000 0.842 116 V CB 1.821 33.660 31.823 0.028 0.000 0.996 116 V HN 0.865 nan 8.190 nan 0.000 0.426 117 c N 5.051 123.838 118.600 0.312 0.000 2.265 117 c HA 0.610 5.185 4.570 0.009 0.000 0.332 117 c C 0.773 174.892 174.090 0.049 0.000 1.248 117 c CA -0.155 56.237 56.329 0.104 0.000 1.727 117 c CB -0.292 42.094 42.510 -0.207 0.000 2.348 117 c HN 0.878 nan 8.230 nan 0.000 0.519 118 S N 4.533 120.257 115.700 0.040 0.000 2.422 118 S HA 0.450 4.925 4.470 0.009 0.000 0.298 118 S C -0.381 174.242 174.600 0.038 0.000 1.118 118 S CA -0.414 57.816 58.200 0.050 0.000 1.083 118 S CB 1.088 64.322 63.200 0.057 0.000 0.971 118 S HN 0.658 nan 8.310 nan 0.000 0.478 119 V N 4.704 124.657 119.914 0.064 0.000 2.293 119 V HA 0.487 4.612 4.120 0.009 0.000 0.275 119 V C 0.453 176.716 176.094 0.282 0.000 1.021 119 V CA -0.582 61.763 62.300 0.075 0.000 0.815 119 V CB 0.765 32.554 31.823 -0.056 0.000 1.025 119 V HN 0.969 nan 8.190 nan 0.000 0.448 120 T N -0.171 114.528 114.554 0.242 0.000 2.930 120 T HA 0.562 4.918 4.350 0.009 0.000 0.290 120 T C -0.276 174.550 174.700 0.211 0.000 1.052 120 T CA -0.553 61.687 62.100 0.233 0.000 1.017 120 T CB 1.829 70.762 68.868 0.108 0.000 1.137 120 T HN 0.527 nan 8.240 nan 0.000 0.511 121 D N 0.248 120.681 120.400 0.054 0.000 2.723 121 D HA -0.132 4.513 4.640 0.009 0.000 0.236 121 D C -0.275 176.063 176.300 0.063 0.000 1.138 121 D CA 1.086 55.089 54.000 0.005 0.000 0.676 121 D CB -1.908 38.911 40.800 0.031 0.000 1.069 121 D HN 0.633 nan 8.370 nan 0.000 0.430 122 F N -1.321 118.657 119.950 0.046 0.000 2.497 122 F HA 0.786 5.318 4.527 0.009 0.000 0.331 122 F C -0.387 175.564 175.800 0.252 0.000 1.060 122 F CA -1.469 56.517 58.000 -0.024 0.000 0.989 122 F CB 1.296 40.078 39.000 -0.362 0.000 1.245 122 F HN -0.086 nan 8.300 nan 0.000 0.486 123 Y N 1.773 122.283 120.300 0.351 0.000 2.474 123 Y HA 0.409 4.964 4.550 0.009 0.000 0.326 123 Y C -2.918 173.307 175.900 0.542 0.000 1.160 123 Y CA -2.062 56.301 58.100 0.438 0.000 1.056 123 Y CB 2.145 40.758 38.460 0.254 0.000 1.330 123 Y HN 0.528 nan 8.280 nan 0.000 0.447 124 P HA 0.194 nan 4.420 nan 0.000 0.293 124 P C -0.005 177.346 177.300 0.084 0.000 1.298 124 P CA 0.631 63.391 63.100 -0.567 0.000 0.757 124 P CB 0.784 32.205 31.700 -0.465 0.000 1.262 125 A N -0.715 122.021 122.820 -0.140 0.000 1.969 125 A HA -0.125 4.200 4.320 0.009 0.000 0.218 125 A C 1.357 178.925 177.584 -0.027 0.000 1.169 125 A CA 0.985 52.832 52.037 -0.317 0.000 0.635 125 A CB -1.038 17.460 19.000 -0.837 0.000 0.810 125 A HN 0.547 nan 8.150 nan 0.000 0.445 126 K N 0.229 120.590 120.400 -0.065 0.000 2.466 126 K HA 0.274 4.600 4.320 0.009 0.000 0.278 126 K C -0.922 175.666 176.600 -0.021 0.000 1.048 126 K CA 0.438 56.682 56.287 -0.072 0.000 1.088 126 K CB -0.123 32.305 32.500 -0.120 0.000 0.884 126 K HN 0.425 nan 8.250 nan 0.000 0.478 127 I N 2.952 123.498 120.570 -0.040 0.000 2.908 127 I HA 0.261 4.437 4.170 0.009 0.000 0.300 127 I C -1.790 174.268 176.117 -0.098 0.000 1.385 127 I CA -0.790 60.457 61.300 -0.088 0.000 1.004 127 I CB 1.950 39.763 38.000 -0.311 0.000 1.309 127 I HN 0.598 nan 8.210 nan 0.000 0.449 128 K N 5.887 126.227 120.400 -0.100 0.000 2.463 128 K HA 0.738 5.064 4.320 0.009 0.000 0.255 128 K C -2.099 174.461 176.600 -0.068 0.000 0.942 128 K CA -0.546 55.706 56.287 -0.058 0.000 0.814 128 K CB 1.930 34.421 32.500 -0.016 0.000 1.122 128 K HN 0.401 nan 8.250 nan 0.000 0.425 129 V N 4.456 124.337 119.914 -0.055 0.000 2.577 129 V HA 0.561 4.686 4.120 0.009 0.000 0.303 129 V C -0.804 175.278 176.094 -0.020 0.000 1.042 129 V CA -0.913 61.344 62.300 -0.071 0.000 0.872 129 V CB 1.754 33.502 31.823 -0.125 0.000 0.998 129 V HN 0.789 nan 8.190 nan 0.000 0.423 130 R N 2.309 122.822 120.500 0.023 0.000 2.673 130 R HA 0.519 4.865 4.340 0.009 0.000 0.281 130 R C -1.647 174.708 176.300 0.092 0.000 0.991 130 R CA -0.454 55.688 56.100 0.071 0.000 0.896 130 R CB 2.324 32.702 30.300 0.129 0.000 1.201 130 R HN 0.660 nan 8.270 nan 0.000 0.457 131 W N 1.794 123.133 121.300 0.064 0.000 2.359 131 W HA 0.513 5.178 4.660 0.009 0.000 0.344 131 W C -0.538 176.004 176.519 0.038 0.000 1.170 131 W CA 0.038 57.459 57.345 0.126 0.000 1.296 131 W CB 0.883 30.370 29.460 0.047 0.000 1.197 131 W HN 0.301 nan 8.180 nan 0.000 0.618 132 F N 1.404 121.654 119.950 0.501 0.000 2.596 132 F HA 0.381 4.913 4.527 0.009 0.000 0.311 132 F C -0.257 175.729 175.800 0.310 0.000 1.116 132 F CA -1.251 56.925 58.000 0.294 0.000 0.957 132 F CB 1.973 41.068 39.000 0.159 0.000 1.250 132 F HN 0.081 nan 8.300 nan 0.000 0.444 133 R N 2.946 123.637 120.500 0.317 0.000 2.393 133 R HA 0.376 4.722 4.340 0.009 0.000 0.315 133 R C -0.499 175.837 176.300 0.059 0.000 0.952 133 R CA -0.394 55.751 56.100 0.075 0.000 0.842 133 R CB 0.574 30.881 30.300 0.011 0.000 1.163 133 R HN 0.783 nan 8.270 nan 0.000 0.450 134 N N 3.235 121.935 118.700 0.000 0.000 2.705 134 N HA -0.216 4.529 4.740 0.009 0.000 0.255 134 N C 0.618 176.175 175.510 0.078 0.000 1.008 134 N CA 1.508 54.567 53.050 0.016 0.000 0.742 134 N CB -0.931 37.544 38.487 -0.019 0.000 0.906 134 N HN 1.117 nan 8.380 nan 0.000 0.541 135 G N -0.746 108.132 108.800 0.130 0.000 2.220 135 G HA2 -0.391 3.575 3.960 0.009 0.000 0.269 135 G HA3 -0.391 3.575 3.960 0.009 0.000 0.269 135 G C -0.031 175.068 174.900 0.332 0.000 0.977 135 G CA 0.999 46.180 45.100 0.136 0.000 0.634 135 G HN 0.680 nan 8.290 nan 0.000 0.539 136 Q N 0.632 120.612 119.800 0.300 0.000 2.241 136 Q HA 0.511 4.856 4.340 0.009 0.000 0.254 136 Q C 0.116 176.174 176.000 0.097 0.000 0.917 136 Q CA -0.583 55.349 55.803 0.214 0.000 0.919 136 Q CB 0.740 29.529 28.738 0.085 0.000 1.237 136 Q HN 0.473 nan 8.270 nan 0.000 0.434 137 E N 2.783 122.844 120.200 -0.232 0.000 2.360 137 E HA -0.017 4.339 4.350 0.009 0.000 0.269 137 E C -0.773 175.639 176.600 -0.315 0.000 1.022 137 E CA -0.177 55.760 56.400 -0.772 0.000 0.887 137 E CB 0.733 29.982 29.700 -0.752 0.000 0.990 137 E HN 0.466 nan 8.360 nan 0.000 0.426 138 E N 2.807 122.857 120.200 -0.250 0.000 2.180 138 E HA 0.020 4.375 4.350 0.009 0.000 0.283 138 E C 0.444 176.997 176.600 -0.078 0.000 1.061 138 E CA 0.096 56.451 56.400 -0.075 0.000 0.861 138 E CB 1.380 31.095 29.700 0.026 0.000 1.056 138 E HN 0.623 nan 8.360 nan 0.000 0.407 139 T N -1.018 113.500 114.554 -0.060 0.000 3.086 139 T HA 0.201 4.556 4.350 0.009 0.000 0.250 139 T C 0.795 175.475 174.700 -0.033 0.000 1.074 139 T CA -0.122 61.950 62.100 -0.048 0.000 0.988 139 T CB -0.148 68.694 68.868 -0.043 0.000 0.988 139 T HN 0.227 nan 8.240 nan 0.000 0.530 140 V N -4.669 115.225 119.914 -0.033 0.000 3.188 140 V HA 0.859 4.985 4.120 0.009 0.000 0.305 140 V C 0.782 176.846 176.094 -0.049 0.000 1.232 140 V CA -0.581 61.699 62.300 -0.034 0.000 1.043 140 V CB 0.895 32.700 31.823 -0.031 0.000 1.068 140 V HN 0.535 nan 8.190 nan 0.000 0.439 141 G N 0.437 109.205 108.800 -0.053 0.000 2.198 141 G HA2 -0.103 3.862 3.960 0.009 0.000 0.260 141 G HA3 -0.103 3.862 3.960 0.009 0.000 0.260 141 G C -0.155 174.687 174.900 -0.095 0.000 1.025 141 G CA 0.281 45.334 45.100 -0.080 0.000 0.769 141 G HN 1.518 nan 8.290 nan 0.000 0.507 142 V N 1.311 121.196 119.914 -0.048 0.000 2.357 142 V HA 0.749 4.875 4.120 0.009 0.000 0.284 142 V C 0.514 176.615 176.094 0.012 0.000 1.018 142 V CA 0.058 62.353 62.300 -0.008 0.000 0.841 142 V CB 1.554 33.408 31.823 0.053 0.000 0.991 142 V HN 0.975 nan 8.190 nan 0.000 0.437 143 S N 3.534 119.244 115.700 0.018 0.000 2.638 143 S HA 0.961 5.436 4.470 0.009 0.000 0.302 143 S C -0.439 174.191 174.600 0.049 0.000 1.096 143 S CA -0.468 57.745 58.200 0.020 0.000 0.953 143 S CB 2.315 65.513 63.200 -0.002 0.000 1.107 143 S HN 1.067 nan 8.310 nan 0.000 0.503 144 S N -0.017 115.706 115.700 0.039 0.000 2.537 144 S HA 0.668 5.144 4.470 0.009 0.000 0.270 144 S C -0.166 174.455 174.600 0.036 0.000 1.142 144 S CA -0.416 57.813 58.200 0.049 0.000 0.870 144 S CB 0.812 64.043 63.200 0.051 0.000 1.112 144 S HN 1.401 nan 8.310 nan 0.000 0.466 145 T N 0.077 114.656 114.554 0.043 0.000 2.766 145 T HA 0.385 4.741 4.350 0.009 0.000 0.295 145 T C 0.473 175.195 174.700 0.037 0.000 1.024 145 T CA -0.482 61.640 62.100 0.037 0.000 1.018 145 T CB -0.057 68.838 68.868 0.045 0.000 1.002 145 T HN 0.941 nan 8.240 nan 0.000 0.532 146 Q N 0.361 120.179 119.800 0.031 0.000 2.535 146 Q HA 0.359 4.704 4.340 0.009 0.000 0.228 146 Q C -0.191 175.832 176.000 0.039 0.000 1.062 146 Q CA -1.041 54.777 55.803 0.025 0.000 0.967 146 Q CB 0.161 28.911 28.738 0.021 0.000 1.273 146 Q HN 0.623 nan 8.270 nan 0.000 0.554 147 L N 1.424 122.661 121.223 0.023 0.000 2.455 147 L HA 0.259 4.604 4.340 0.009 0.000 0.272 147 L C -0.928 175.988 176.870 0.075 0.000 1.174 147 L CA 0.475 55.333 54.840 0.030 0.000 0.869 147 L CB 0.301 42.309 42.059 -0.085 0.000 1.130 147 L HN 0.565 nan 8.230 nan 0.000 0.474 148 I N 5.769 126.420 120.570 0.135 0.000 2.339 148 I HA 0.380 4.556 4.170 0.009 0.000 0.290 148 I C 0.103 176.363 176.117 0.239 0.000 0.994 148 I CA -0.642 60.744 61.300 0.142 0.000 1.191 148 I CB 1.177 39.229 38.000 0.087 0.000 1.343 148 I HN 0.597 nan 8.210 nan 0.000 0.458 149 R N 5.574 126.192 120.500 0.196 0.000 2.202 149 R HA 0.231 4.576 4.340 0.009 0.000 0.334 149 R C 0.467 176.704 176.300 -0.105 0.000 1.036 149 R CA -0.394 55.727 56.100 0.035 0.000 0.878 149 R CB 0.568 30.904 30.300 0.060 0.000 1.067 149 R HN 0.575 nan 8.270 nan 0.000 0.457 150 N N 3.010 121.588 118.700 -0.203 0.000 2.494 150 N HA -0.023 4.722 4.740 0.009 0.000 0.182 150 N C 1.092 176.517 175.510 -0.142 0.000 1.076 150 N CA 1.035 54.000 53.050 -0.142 0.000 0.908 150 N CB 0.378 38.782 38.487 -0.138 0.000 0.967 150 N HN 0.933 nan 8.380 nan 0.000 0.449 151 G N 1.616 110.291 108.800 -0.208 0.000 2.179 151 G HA2 -0.275 3.690 3.960 0.009 0.000 0.260 151 G HA3 -0.275 3.690 3.960 0.009 0.000 0.260 151 G C 0.123 174.943 174.900 -0.132 0.000 0.977 151 G CA 0.647 45.642 45.100 -0.174 0.000 0.641 151 G HN 0.556 nan 8.290 nan 0.000 0.533 152 D N -1.744 118.585 120.400 -0.118 0.000 2.593 152 D HA 0.286 4.932 4.640 0.009 0.000 0.241 152 D C 0.677 177.035 176.300 0.096 0.000 1.257 152 D CA -0.877 53.129 54.000 0.011 0.000 0.828 152 D CB -0.784 40.008 40.800 -0.014 0.000 1.049 152 D HN 0.657 nan 8.370 nan 0.000 0.490 153 W N 0.397 121.519 121.300 -0.297 0.000 3.382 153 W HA -0.222 4.444 4.660 0.009 0.000 0.323 153 W C -0.123 176.181 176.519 -0.358 0.000 1.237 153 W CA 0.914 58.021 57.345 -0.396 0.000 0.652 153 W CB -2.573 26.612 29.460 -0.458 0.000 2.310 153 W HN 0.337 nan 8.180 nan 0.000 1.304 154 T N -3.126 111.276 114.554 -0.253 0.000 2.900 154 T HA 0.804 5.159 4.350 0.009 0.000 0.303 154 T C -0.676 173.710 174.700 -0.524 0.000 1.142 154 T CA -0.919 61.042 62.100 -0.230 0.000 1.007 154 T CB 2.259 71.053 68.868 -0.124 0.000 1.156 154 T HN -0.069 nan 8.240 nan 0.000 0.490 155 F N 0.869 120.512 119.950 -0.511 0.000 2.575 155 F HA 0.750 5.282 4.527 0.009 0.000 0.330 155 F C 0.231 175.515 175.800 -0.858 0.000 1.056 155 F CA -0.665 56.927 58.000 -0.680 0.000 0.964 155 F CB 2.321 40.830 39.000 -0.819 0.000 1.258 155 F HN 0.922 nan 8.300 nan 0.000 0.484 156 Q N 0.279 120.005 119.800 -0.123 0.000 2.462 156 Q HA 0.825 5.170 4.340 0.009 0.000 0.285 156 Q C -2.304 173.846 176.000 0.251 0.000 1.035 156 Q CA -1.070 54.806 55.803 0.121 0.000 0.799 156 Q CB 2.866 31.650 28.738 0.077 0.000 1.452 156 Q HN 0.591 nan 8.270 nan 0.000 0.404 157 V N 2.160 122.252 119.914 0.295 0.000 2.924 157 V HA 0.488 4.614 4.120 0.009 0.000 0.300 157 V C -1.955 174.215 176.094 0.128 0.000 1.227 157 V CA -0.625 61.791 62.300 0.192 0.000 0.954 157 V CB 2.137 34.080 31.823 0.200 0.000 1.055 157 V HN 0.825 nan 8.190 nan 0.000 0.429 158 L N 6.517 127.796 121.223 0.093 0.000 2.313 158 L HA 0.707 5.052 4.340 0.009 0.000 0.283 158 L C -0.742 176.180 176.870 0.087 0.000 1.013 158 L CA -0.939 53.950 54.840 0.081 0.000 0.816 158 L CB 1.790 43.890 42.059 0.069 0.000 1.236 158 L HN 0.378 nan 8.230 nan 0.000 0.419 159 V N 3.891 123.872 119.914 0.112 0.000 2.357 159 V HA 0.394 4.520 4.120 0.009 0.000 0.284 159 V C 0.241 176.534 176.094 0.331 0.000 1.018 159 V CA -0.405 62.001 62.300 0.176 0.000 0.841 159 V CB 1.486 33.383 31.823 0.125 0.000 0.991 159 V HN 0.679 nan 8.190 nan 0.000 0.437 160 M N 5.218 124.938 119.600 0.200 0.000 2.359 160 M HA 0.640 5.126 4.480 0.009 0.000 0.322 160 M C -0.746 175.508 176.300 -0.078 0.000 1.166 160 M CA -0.309 55.035 55.300 0.073 0.000 1.067 160 M CB 1.395 33.987 32.600 -0.014 0.000 1.523 160 M HN 0.533 nan 8.290 nan 0.000 0.467 161 L N 1.372 122.366 121.223 -0.382 0.000 2.528 161 L HA 0.431 4.776 4.340 0.009 0.000 0.267 161 L C -1.199 175.372 176.870 -0.499 0.000 0.961 161 L CA -0.096 54.375 54.840 -0.615 0.000 0.866 161 L CB 1.607 42.825 42.059 -1.402 0.000 1.248 161 L HN 0.708 nan 8.230 nan 0.000 0.404 162 E N 5.377 125.385 120.200 -0.320 0.000 2.316 162 E HA 0.559 4.915 4.350 0.009 0.000 0.275 162 E C -0.623 175.818 176.600 -0.265 0.000 1.029 162 E CA -0.147 56.103 56.400 -0.251 0.000 0.871 162 E CB 1.093 30.701 29.700 -0.154 0.000 1.022 162 E HN 0.627 nan 8.360 nan 0.000 0.418 163 M N -0.640 118.805 119.600 -0.258 0.000 2.949 163 M HA 0.331 4.817 4.480 0.009 0.000 0.270 163 M C -1.130 175.102 176.300 -0.113 0.000 1.221 163 M CA -0.946 54.238 55.300 -0.193 0.000 0.818 163 M CB 1.385 33.786 32.600 -0.331 0.000 1.635 163 M HN 0.143 nan 8.290 nan 0.000 0.492 164 T N -1.069 113.479 114.554 -0.010 0.000 2.864 164 T HA 0.661 5.016 4.350 0.009 0.000 0.310 164 T C -2.599 172.173 174.700 0.120 0.000 1.040 164 T CA -1.356 60.763 62.100 0.032 0.000 0.977 164 T CB 0.740 69.628 68.868 0.034 0.000 0.976 164 T HN 0.730 nan 8.240 nan 0.000 0.459 165 P HA 0.089 nan 4.420 nan 0.000 0.232 165 P C 0.464 177.886 177.300 0.203 0.000 1.606 165 P CA 0.360 63.629 63.100 0.282 0.000 1.105 165 P CB -1.242 30.651 31.700 0.322 0.000 1.919 166 H N 2.209 121.383 119.070 0.173 0.000 2.848 166 H HA 0.149 4.711 4.556 0.009 0.000 0.317 166 H C 1.080 176.459 175.328 0.085 0.000 1.046 166 H CA -0.641 55.467 56.048 0.101 0.000 1.470 166 H CB -0.180 29.626 29.762 0.073 0.000 1.483 166 H HN 0.497 nan 8.280 nan 0.000 0.548 167 Q N 2.222 122.056 119.800 0.056 0.000 2.431 167 Q HA 0.135 4.481 4.340 0.009 0.000 0.349 167 Q C 1.404 177.412 176.000 0.013 0.000 1.119 167 Q CA 0.721 56.541 55.803 0.029 0.000 1.065 167 Q CB 0.019 28.766 28.738 0.015 0.000 1.149 167 Q HN 1.678 nan 8.270 nan 0.000 0.403 168 G N 1.577 110.375 108.800 -0.004 0.000 2.267 168 G HA2 -0.339 3.627 3.960 0.009 0.000 0.257 168 G HA3 -0.339 3.627 3.960 0.009 0.000 0.257 168 G C -0.086 174.797 174.900 -0.027 0.000 0.998 168 G CA 0.415 45.504 45.100 -0.018 0.000 0.620 168 G HN 0.736 nan 8.290 nan 0.000 0.529 169 E N -0.206 119.980 120.200 -0.023 0.000 2.418 169 E HA 0.415 4.771 4.350 0.009 0.000 0.261 169 E C -0.230 176.303 176.600 -0.113 0.000 1.070 169 E CA 0.127 56.466 56.400 -0.102 0.000 0.931 169 E CB 1.514 31.130 29.700 -0.141 0.000 0.954 169 E HN 0.148 nan 8.360 nan 0.000 0.439 170 V N 3.808 123.605 119.914 -0.197 0.000 2.409 170 V HA 0.205 4.330 4.120 0.009 0.000 0.290 170 V C -1.204 174.834 176.094 -0.094 0.000 1.017 170 V CA -0.689 61.573 62.300 -0.062 0.000 0.841 170 V CB 0.385 32.207 31.823 -0.002 0.000 1.003 170 V HN 0.519 nan 8.190 nan 0.000 0.426 171 Y N 2.124 122.630 120.300 0.344 0.000 2.352 171 Y HA 0.692 5.247 4.550 0.009 0.000 0.326 171 Y C 0.785 176.975 175.900 0.483 0.000 1.166 171 Y CA -0.425 57.937 58.100 0.437 0.000 1.182 171 Y CB 2.101 40.829 38.460 0.446 0.000 1.216 171 Y HN 0.502 nan 8.280 nan 0.000 0.474 172 T N 1.956 116.914 114.554 0.673 0.000 2.921 172 T HA 0.234 4.590 4.350 0.009 0.000 0.297 172 T C -1.462 173.358 174.700 0.200 0.000 1.013 172 T CA -0.593 61.737 62.100 0.383 0.000 0.990 172 T CB 0.979 69.977 68.868 0.216 0.000 1.023 172 T HN 0.760 nan 8.240 nan 0.000 0.447 173 c N 4.450 122.958 118.600 -0.154 0.000 2.255 173 c HA 0.566 5.141 4.570 0.009 0.000 0.326 173 c C -0.025 173.964 174.090 -0.168 0.000 1.258 173 c CA -0.416 55.602 56.329 -0.517 0.000 1.676 173 c CB -1.489 40.566 42.510 -0.760 0.000 2.314 173 c HN 0.999 nan 8.230 nan 0.000 0.509 174 H N 3.381 122.360 119.070 -0.152 0.000 2.517 174 H HA 0.657 5.219 4.556 0.009 0.000 0.317 174 H C -0.687 174.578 175.328 -0.106 0.000 1.080 174 H CA 0.105 56.101 56.048 -0.085 0.000 1.301 174 H CB 1.090 30.873 29.762 0.034 0.000 1.425 174 H HN 0.533 nan 8.280 nan 0.000 0.471 175 V N 5.415 125.111 119.914 -0.363 0.000 2.531 175 V HA 0.302 4.428 4.120 0.009 0.000 0.301 175 V C -0.477 175.457 176.094 -0.266 0.000 1.034 175 V CA -0.840 61.302 62.300 -0.263 0.000 0.865 175 V CB 1.812 33.489 31.823 -0.243 0.000 0.995 175 V HN 0.818 nan 8.190 nan 0.000 0.424 176 E N 3.537 123.643 120.200 -0.156 0.000 2.210 176 E HA 0.603 4.958 4.350 0.009 0.000 0.266 176 E C -1.281 175.304 176.600 -0.025 0.000 0.883 176 E CA -0.676 55.669 56.400 -0.091 0.000 0.761 176 E CB 2.397 32.073 29.700 -0.041 0.000 1.156 176 E HN 0.740 nan 8.360 nan 0.000 0.412 177 H N 2.792 121.789 119.070 -0.122 0.000 3.085 177 H HA 0.151 4.713 4.556 0.009 0.000 0.356 177 H C -2.371 172.931 175.328 -0.044 0.000 1.178 177 H CA -1.852 54.136 56.048 -0.099 0.000 1.214 177 H CB 2.333 32.016 29.762 -0.131 0.000 1.881 177 H HN 0.213 nan 8.280 nan 0.000 0.538 178 P HA -0.194 nan 4.420 nan 0.000 0.218 178 P C 1.385 178.673 177.300 -0.020 0.000 1.146 178 P CA 2.150 65.132 63.100 -0.195 0.000 0.820 178 P CB 0.199 31.737 31.700 -0.271 0.000 0.778 179 S N -1.497 114.301 115.700 0.164 0.000 2.453 179 S HA -0.039 4.437 4.470 0.009 0.000 0.231 179 S C 0.851 175.533 174.600 0.136 0.000 1.005 179 S CA 0.353 58.688 58.200 0.226 0.000 0.949 179 S CB -1.179 62.246 63.200 0.376 0.000 0.774 179 S HN 0.044 nan 8.310 nan 0.000 0.510 180 L N 1.931 123.226 121.223 0.121 0.000 2.331 180 L HA 0.304 4.650 4.340 0.009 0.000 0.278 180 L C 1.364 178.246 176.870 0.020 0.000 1.106 180 L CA -0.537 54.333 54.840 0.050 0.000 0.824 180 L CB 0.721 42.792 42.059 0.021 0.000 1.142 180 L HN 0.135 nan 8.230 nan 0.000 0.443 181 K N 1.174 121.580 120.400 0.011 0.000 2.031 181 K HA 0.031 4.357 4.320 0.009 0.000 0.205 181 K C 0.306 176.903 176.600 -0.006 0.000 1.049 181 K CA 0.862 57.151 56.287 0.004 0.000 0.939 181 K CB 0.069 32.571 32.500 0.003 0.000 0.717 181 K HN 0.524 nan 8.250 nan 0.000 0.438 182 S N 0.260 115.951 115.700 -0.016 0.000 2.569 182 S HA 0.382 4.858 4.470 0.009 0.000 0.280 182 S C -2.684 171.879 174.600 -0.062 0.000 1.111 182 S CA -1.307 56.876 58.200 -0.028 0.000 0.887 182 S CB 2.102 65.288 63.200 -0.022 0.000 1.095 182 S HN -0.125 nan 8.310 nan 0.000 0.476 183 P HA 0.179 nan 4.420 nan 0.000 0.267 183 P C -0.919 176.241 177.300 -0.234 0.000 1.201 183 P CA 0.091 63.055 63.100 -0.226 0.000 0.775 183 P CB 0.297 31.784 31.700 -0.354 0.000 0.854 184 I N 1.337 121.741 120.570 -0.276 0.000 2.437 184 I HA 0.361 4.536 4.170 0.009 0.000 0.298 184 I C 0.332 176.307 176.117 -0.237 0.000 0.984 184 I CA -0.286 60.896 61.300 -0.196 0.000 1.214 184 I CB 1.617 39.529 38.000 -0.147 0.000 1.365 184 I HN 0.341 nan 8.210 nan 0.000 0.469 185 T N 2.981 117.456 114.554 -0.130 0.000 2.937 185 T HA 0.647 5.002 4.350 0.009 0.000 0.297 185 T C -0.819 173.864 174.700 -0.027 0.000 0.991 185 T CA -0.663 61.393 62.100 -0.073 0.000 0.990 185 T CB 1.352 70.212 68.868 -0.013 0.000 0.991 185 T HN 0.182 nan 8.240 nan 0.000 0.440 186 V N 3.475 123.380 119.914 -0.015 0.000 2.513 186 V HA 0.553 4.678 4.120 0.009 0.000 0.299 186 V C -0.042 176.121 176.094 0.115 0.000 1.035 186 V CA -0.806 61.517 62.300 0.039 0.000 0.889 186 V CB 1.701 33.541 31.823 0.029 0.000 0.988 186 V HN 0.961 nan 8.190 nan 0.000 0.440 187 E N 2.383 122.680 120.200 0.161 0.000 2.221 187 E HA 0.513 4.868 4.350 0.009 0.000 0.268 187 E C -1.577 175.238 176.600 0.358 0.000 0.933 187 E CA -0.645 55.903 56.400 0.245 0.000 0.809 187 E CB 2.864 32.657 29.700 0.154 0.000 1.190 187 E HN 0.648 nan 8.360 nan 0.000 0.406 188 W N 1.378 122.817 121.300 0.231 0.000 3.138 188 W HA 0.347 5.012 4.660 0.009 0.000 0.331 188 W C -0.924 175.734 176.519 0.232 0.000 1.166 188 W CA -0.254 57.229 57.345 0.231 0.000 1.212 188 W CB 1.630 31.266 29.460 0.293 0.000 1.399 188 W HN 0.618 nan 8.180 nan 0.000 0.514 208 E N 1.442 121.711 120.200 0.114 0.000 2.227 208 E HA 0.587 4.942 4.350 0.009 0.000 0.282 208 E C -0.656 176.067 176.600 0.206 0.000 1.015 208 E CA -0.523 55.958 56.400 0.135 0.000 0.823 208 E CB 0.929 30.708 29.700 0.131 0.000 1.081 208 E HN 0.523 nan 8.360 nan 0.000 0.396 209 I N 3.458 124.094 120.570 0.110 0.000 2.416 209 I HA 0.199 4.374 4.170 0.009 0.000 0.288 209 I C 0.281 176.468 176.117 0.116 0.000 1.051 209 I CA -0.237 61.127 61.300 0.106 0.000 1.375 209 I CB 1.253 39.278 38.000 0.041 0.000 1.407 209 I HN 0.520 nan 8.210 nan 0.000 0.516 210 A N 9.382 132.299 122.820 0.162 0.000 2.310 210 A HA 0.732 5.058 4.320 0.009 0.000 0.299 210 A C -2.360 175.195 177.584 -0.049 0.000 1.147 210 A CA -1.268 50.810 52.037 0.068 0.000 0.818 210 A CB 0.238 19.303 19.000 0.108 0.000 1.096 210 A HN 0.474 nan 8.150 nan 0.000 0.495 211 P HA 0.446 nan 4.420 nan 0.000 0.283 211 P C -0.968 176.042 177.300 -0.484 0.000 1.271 211 P CA -0.494 62.386 63.100 -0.366 0.000 0.841 211 P CB 1.441 32.829 31.700 -0.521 0.000 1.122 212 V N 2.050 121.810 119.914 -0.256 0.000 2.364 212 V HA 0.201 4.327 4.120 0.009 0.000 0.272 212 V C 0.140 176.150 176.094 -0.139 0.000 1.036 212 V CA -0.275 61.981 62.300 -0.073 0.000 0.880 212 V CB -0.426 31.489 31.823 0.153 0.000 0.991 212 V HN 0.326 nan 8.190 nan 0.000 0.460 213 F N 3.859 123.824 119.950 0.025 0.000 2.429 213 F HA 0.304 4.836 4.527 0.009 0.000 0.348 213 F C 0.576 176.074 175.800 -0.503 0.000 1.109 213 F CA -0.225 57.669 58.000 -0.177 0.000 1.232 213 F CB 0.806 39.734 39.000 -0.120 0.000 1.157 213 F HN 0.161 nan 8.300 nan 0.000 0.564 214 V N 5.232 124.811 119.914 -0.558 0.000 2.488 214 V HA 0.179 4.304 4.120 0.009 0.000 0.277 214 V C 0.188 176.161 176.094 -0.202 0.000 1.046 214 V CA -0.568 61.247 62.300 -0.808 0.000 0.986 214 V CB 0.740 32.198 31.823 -0.607 0.000 0.989 214 V HN 0.478 nan 8.190 nan 0.000 0.475 215 L N 5.587 126.825 121.223 0.025 0.000 2.309 215 L HA 0.512 4.858 4.340 0.009 0.000 0.282 215 L C -0.087 176.746 176.870 -0.062 0.000 1.036 215 L CA -0.644 54.046 54.840 -0.250 0.000 0.806 215 L CB 1.398 42.980 42.059 -0.795 0.000 1.220 215 L HN 0.414 nan 8.230 nan 0.000 0.429 216 L N 2.073 123.221 121.223 -0.125 0.000 2.490 216 L HA 0.068 4.414 4.340 0.009 0.000 0.274 216 L C 0.406 177.349 176.870 0.122 0.000 1.201 216 L CA 0.053 54.929 54.840 0.060 0.000 0.869 216 L CB 0.381 42.487 42.059 0.078 0.000 1.123 216 L HN 0.585 nan 8.230 nan 0.000 0.484 217 E N 2.058 122.372 120.200 0.189 0.000 2.319 217 E HA 0.315 4.670 4.350 0.009 0.000 0.268 217 E C -0.446 176.136 176.600 -0.030 0.000 1.050 217 E CA -0.140 56.385 56.400 0.208 0.000 0.878 217 E CB 0.707 30.556 29.700 0.249 0.000 1.066 217 E HN 0.314 nan 8.360 nan 0.000 0.406 218 Y N 2.104 122.153 120.300 -0.417 0.000 2.442 218 Y HA 0.406 4.961 4.550 0.009 0.000 0.330 218 Y C 0.357 176.073 175.900 -0.306 0.000 1.129 218 Y CA -0.922 56.769 58.100 -0.681 0.000 1.365 218 Y CB 0.343 37.968 38.460 -1.392 0.000 1.233 218 Y HN 0.452 nan 8.280 nan 0.000 0.529 219 V N 5.208 124.999 119.914 -0.205 0.000 2.446 219 V HA 0.531 4.657 4.120 0.009 0.000 0.276 219 V C 0.744 176.757 176.094 -0.135 0.000 1.030 219 V CA 0.465 62.688 62.300 -0.130 0.000 1.033 219 V CB 0.137 31.909 31.823 -0.086 0.000 0.993 219 V HN 1.345 nan 8.190 nan 0.000 0.477 220 T N 0.000 114.483 114.554 -0.118 0.000 3.816 220 T HA 0.000 4.356 4.350 0.009 0.000 0.228 220 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 220 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658