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 1pxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNPIDScWRG DSNWDQNRMK LADcAVGFGS STMGGKGGDF YTVTSTDDNP DATA SEQUENCE VNPTPGTLRY GATREKALWI IFSQNMNIKL KMPLYVAGHK TIDGRGADVH DATA SEQUENCE LGNGGPcLFM RKVSHVILHS LHIHGcNTSV LGDVLVSESI GVEPVHAQDG DATA SEQUENCE DAITMRNVTN AWIDHNSLSD CSDGLIDVTL GSTGITISNN HFFNHHKVML DATA SEQUENCE LGHDDTYDDD KSMKVTVAFN QFGPNAGQRM PRARYGLVHV ANNNYDPWNI DATA SEQUENCE YAIGGSSNPT ILSEGNSFTA PSESYKKEVT KRIGcESPSA cANWVWRSTR DATA SEQUENCE DAFINGAYFV SSGKTEETNI YNSNEAFKVE NGNAAPQLTK NAGVVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.190 176.300 -0.184 0.000 2.045 1 D CA 0.000 53.916 54.000 -0.141 0.000 0.868 1 D CB 0.000 40.696 40.800 -0.173 0.000 0.688 2 N N -1.255 117.288 118.700 -0.262 0.000 3.116 2 N HA 0.407 5.147 4.740 0.000 0.000 0.244 2 N C -2.893 172.405 175.510 -0.354 0.000 1.485 2 N CA -1.265 51.534 53.050 -0.418 0.000 0.884 2 N CB 1.157 39.122 38.487 -0.871 0.000 1.415 2 N HN -0.093 nan 8.380 nan 0.000 0.524 3 P HA 0.034 nan 4.420 nan 0.000 0.219 3 P C 0.798 178.031 177.300 -0.112 0.000 1.146 3 P CA 1.098 64.127 63.100 -0.118 0.000 0.808 3 P CB 0.203 31.941 31.700 0.064 0.000 0.779 4 I N -0.838 119.617 120.570 -0.192 0.000 2.270 4 I HA -0.139 4.031 4.170 0.000 0.000 0.239 4 I C 1.722 177.904 176.117 0.109 0.000 1.080 4 I CA 1.329 62.652 61.300 0.038 0.000 1.383 4 I CB -0.616 37.475 38.000 0.152 0.000 1.097 4 I HN -0.164 nan 8.210 nan 0.000 0.420 5 D N 0.714 121.090 120.400 -0.040 0.000 2.178 5 D HA -0.141 4.499 4.640 0.000 0.000 0.202 5 D C 2.354 178.403 176.300 -0.418 0.000 0.974 5 D CA 1.563 55.399 54.000 -0.273 0.000 0.841 5 D CB -0.161 40.503 40.800 -0.227 0.000 0.953 5 D HN 0.302 nan 8.370 nan 0.000 0.478 6 S N -0.498 115.070 115.700 -0.221 0.000 2.419 6 S HA -0.197 4.273 4.470 0.000 0.000 0.233 6 S C 2.275 176.807 174.600 -0.113 0.000 1.016 6 S CA 0.965 59.062 58.200 -0.172 0.000 0.974 6 S CB -0.852 62.283 63.200 -0.108 0.000 0.786 6 S HN 0.447 nan 8.310 nan 0.000 0.492 7 c N 1.750 120.329 118.600 -0.034 0.000 2.457 7 c HA 0.169 4.739 4.570 0.000 0.000 0.278 7 c C 2.377 176.567 174.090 0.167 0.000 1.309 7 c CA 0.642 57.022 56.329 0.084 0.000 1.735 7 c CB -1.363 41.239 42.510 0.153 0.000 1.992 7 c HN 0.917 nan 8.230 nan 0.000 0.493 8 W N -0.323 121.021 121.300 0.074 0.000 2.870 8 W HA 0.396 5.056 4.660 0.000 0.000 0.358 8 W C 1.529 178.109 176.519 0.103 0.000 1.043 8 W CA -0.317 57.084 57.345 0.093 0.000 1.692 8 W CB -0.885 28.646 29.460 0.118 0.000 1.100 8 W HN 0.235 nan 8.180 nan 0.000 0.557 9 R N 0.545 120.772 120.500 -0.456 0.000 2.397 9 R HA 0.211 4.551 4.340 0.000 0.000 0.241 9 R C 2.269 178.466 176.300 -0.172 0.000 0.914 9 R CA 0.573 56.441 56.100 -0.385 0.000 1.071 9 R CB 0.361 30.241 30.300 -0.701 0.000 1.116 9 R HN 0.138 nan 8.270 nan 0.000 0.524 10 G N 2.040 110.772 108.800 -0.113 0.000 2.417 10 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 10 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 10 G C 0.609 175.493 174.900 -0.027 0.000 1.187 10 G CA 0.655 45.714 45.100 -0.067 0.000 0.804 10 G HN 0.345 nan 8.290 nan 0.000 0.534 11 D N -0.969 119.432 120.400 0.002 0.000 2.945 11 D HA 0.357 4.997 4.640 0.000 0.000 0.369 11 D C -0.537 175.782 176.300 0.031 0.000 1.294 11 D CA -0.437 53.569 54.000 0.010 0.000 0.778 11 D CB 0.315 41.120 40.800 0.008 0.000 1.188 11 D HN 0.030 nan 8.370 nan 0.000 0.479 12 S N 0.063 115.792 115.700 0.048 0.000 2.533 12 S HA 0.464 4.934 4.470 0.000 0.000 0.271 12 S C -1.701 172.948 174.600 0.082 0.000 1.143 12 S CA -0.716 57.534 58.200 0.084 0.000 0.891 12 S CB 0.859 64.154 63.200 0.159 0.000 1.105 12 S HN 0.102 nan 8.310 nan 0.000 0.468 13 N N 4.824 123.545 118.700 0.035 0.000 2.462 13 N HA 0.256 4.996 4.740 0.000 0.000 0.242 13 N C 1.145 176.646 175.510 -0.014 0.000 1.010 13 N CA -0.741 52.280 53.050 -0.049 0.000 0.939 13 N CB 0.360 38.760 38.487 -0.146 0.000 1.127 13 N HN 0.850 nan 8.380 nan 0.000 0.509 14 W N 2.518 123.919 121.300 0.169 0.000 2.350 14 W HA -0.183 4.477 4.660 0.000 0.000 0.289 14 W C 0.570 177.131 176.519 0.070 0.000 1.215 14 W CA 1.026 58.477 57.345 0.177 0.000 1.236 14 W CB -0.514 29.131 29.460 0.309 0.000 1.130 14 W HN 0.409 nan 8.180 nan 0.000 0.541 15 D N 1.577 121.563 120.400 -0.690 0.000 2.178 15 D HA -0.305 4.335 4.640 0.000 0.000 0.201 15 D C 1.984 178.151 176.300 -0.222 0.000 0.980 15 D CA 2.245 55.873 54.000 -0.620 0.000 0.842 15 D CB -1.098 39.129 40.800 -0.955 0.000 0.948 15 D HN 0.593 nan 8.370 nan 0.000 0.472 16 Q N -0.591 119.099 119.800 -0.184 0.000 2.319 16 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 16 Q C 0.162 176.137 176.000 -0.042 0.000 0.896 16 Q CA 0.002 55.739 55.803 -0.111 0.000 0.942 16 Q CB -0.210 28.464 28.738 -0.106 0.000 1.083 16 Q HN 0.252 nan 8.270 nan 0.000 0.510 17 N N 0.363 119.070 118.700 0.013 0.000 2.687 17 N HA 0.220 4.960 4.740 0.000 0.000 0.275 17 N C 0.106 175.655 175.510 0.065 0.000 1.789 17 N CA -0.206 52.868 53.050 0.041 0.000 0.806 17 N CB 0.548 39.066 38.487 0.051 0.000 1.256 17 N HN 0.065 nan 8.380 nan 0.000 0.500 18 R N 0.251 120.779 120.500 0.048 0.000 2.120 18 R HA 0.004 4.344 4.340 0.000 0.000 0.234 18 R C 1.514 177.642 176.300 -0.286 0.000 1.123 18 R CA 1.355 57.471 56.100 0.025 0.000 0.975 18 R CB 0.038 30.379 30.300 0.068 0.000 0.866 18 R HN 0.516 nan 8.270 nan 0.000 0.446 19 M N 0.161 119.473 119.600 -0.479 0.000 2.618 19 M HA -0.015 4.465 4.480 0.000 0.000 0.240 19 M C 1.897 178.052 176.300 -0.242 0.000 1.123 19 M CA 0.687 55.514 55.300 -0.788 0.000 1.060 19 M CB 0.084 32.221 32.600 -0.771 0.000 1.535 19 M HN 0.007 nan 8.290 nan 0.000 0.507 20 K N 1.426 121.777 120.400 -0.080 0.000 2.152 20 K HA -0.193 4.127 4.320 0.000 0.000 0.206 20 K C 1.839 178.495 176.600 0.092 0.000 1.048 20 K CA 1.052 57.370 56.287 0.051 0.000 0.933 20 K CB -0.095 32.487 32.500 0.136 0.000 0.721 20 K HN 0.218 nan 8.250 nan 0.000 0.447 21 L N 1.075 122.290 121.223 -0.013 0.000 2.051 21 L HA -0.216 4.124 4.340 0.000 0.000 0.214 21 L C 2.070 179.066 176.870 0.210 0.000 1.076 21 L CA 2.269 57.018 54.840 -0.151 0.000 0.758 21 L CB -0.706 41.069 42.059 -0.473 0.000 0.890 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 A N -1.513 121.492 122.820 0.308 0.000 2.172 22 A HA -0.120 4.200 4.320 0.000 0.000 0.216 22 A C 1.618 179.324 177.584 0.202 0.000 1.154 22 A CA 1.351 53.616 52.037 0.380 0.000 0.701 22 A CB -0.615 18.641 19.000 0.426 0.000 0.789 22 A HN 0.561 nan 8.150 nan 0.000 0.465 23 D N -1.416 119.073 120.400 0.148 0.000 2.340 23 D HA 0.067 4.707 4.640 0.000 0.000 0.220 23 D C 0.727 177.061 176.300 0.057 0.000 1.039 23 D CA 0.395 54.446 54.000 0.085 0.000 0.866 23 D CB -0.017 40.833 40.800 0.083 0.000 0.913 23 D HN 0.435 nan 8.370 nan 0.000 0.523 24 c N 0.684 119.331 118.600 0.078 0.000 3.243 24 c HA 0.550 5.120 4.570 0.000 0.000 0.286 24 c C 1.143 175.142 174.090 -0.152 0.000 1.373 24 c CA -0.939 55.443 56.329 0.088 0.000 1.749 24 c CB -0.801 41.930 42.510 0.370 0.000 2.313 24 c HN 0.224 nan 8.230 nan 0.000 0.644 25 A N 1.433 123.898 122.820 -0.591 0.000 2.407 25 A HA 0.563 4.883 4.320 0.000 0.000 0.248 25 A C 0.191 177.428 177.584 -0.578 0.000 1.082 25 A CA 0.301 51.665 52.037 -1.121 0.000 0.785 25 A CB 0.288 18.302 19.000 -1.644 0.000 1.020 25 A HN 0.826 nan 8.150 nan 0.000 0.489 26 V N -0.378 119.200 119.914 -0.559 0.000 3.126 26 V HA 0.998 5.118 4.120 0.000 0.000 0.314 26 V C 0.545 176.329 176.094 -0.518 0.000 1.138 26 V CA 0.049 62.064 62.300 -0.476 0.000 1.034 26 V CB 0.772 32.257 31.823 -0.564 0.000 1.075 26 V HN 2.815 nan 8.190 nan 0.000 0.442 27 G N 0.803 109.278 108.800 -0.542 0.000 2.681 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 27 G C -0.347 174.367 174.900 -0.310 0.000 1.353 27 G CA 0.371 45.139 45.100 -0.553 0.000 0.872 27 G HN 1.220 nan 8.290 nan 0.000 0.557 28 F N 1.478 121.504 119.950 0.126 0.000 2.365 28 F HA 0.182 4.710 4.527 0.001 0.000 0.300 28 F C 2.699 178.503 175.800 0.007 0.000 1.090 28 F CA 1.701 59.778 58.000 0.128 0.000 1.408 28 F CB -0.229 38.883 39.000 0.187 0.000 1.060 28 F HN 0.645 nan 8.300 nan 0.000 0.534 29 G N -1.036 107.813 108.800 0.082 0.000 3.383 29 G HA2 0.047 4.007 3.960 0.000 0.000 0.251 29 G HA3 0.047 4.007 3.960 0.000 0.000 0.251 29 G C 1.391 176.187 174.900 -0.173 0.000 1.203 29 G CA 0.539 45.626 45.100 -0.022 0.000 0.852 29 G HN 0.347 nan 8.290 nan 0.000 0.531 30 S N -0.380 115.212 115.700 -0.179 0.000 2.474 30 S HA -0.058 4.412 4.470 0.000 0.000 0.235 30 S C 2.057 176.572 174.600 -0.141 0.000 0.997 30 S CA 1.286 59.334 58.200 -0.253 0.000 0.949 30 S CB -0.064 63.014 63.200 -0.204 0.000 0.766 30 S HN 0.107 nan 8.310 nan 0.000 0.517 31 S N 1.274 116.948 115.700 -0.042 0.000 2.603 31 S HA 0.126 4.596 4.470 0.000 0.000 0.220 31 S C 0.438 175.119 174.600 0.135 0.000 0.967 31 S CA 0.069 58.300 58.200 0.053 0.000 0.920 31 S CB -0.310 62.947 63.200 0.096 0.000 0.773 31 S HN 0.621 nan 8.310 nan 0.000 0.529 32 T N 2.981 117.564 114.554 0.049 0.000 2.831 32 T HA 0.096 4.447 4.350 0.000 0.000 0.291 32 T C 1.064 175.919 174.700 0.258 0.000 0.981 32 T CA 0.563 62.755 62.100 0.154 0.000 1.174 32 T CB 0.379 69.317 68.868 0.115 0.000 0.929 32 T HN 0.267 nan 8.240 nan 0.000 0.532 33 M N 2.226 122.061 119.600 0.392 0.000 2.514 33 M HA 0.220 4.700 4.480 0.000 0.000 0.258 33 M C 1.793 178.221 176.300 0.213 0.000 1.159 33 M CA 0.382 55.814 55.300 0.220 0.000 1.116 33 M CB -0.084 32.566 32.600 0.083 0.000 1.333 33 M HN 0.950 nan 8.290 nan 0.000 0.487 34 G N 1.027 109.922 108.800 0.159 0.000 2.582 34 G HA2 -0.303 3.657 3.960 0.000 0.000 0.288 34 G HA3 -0.303 3.657 3.960 0.000 0.000 0.288 34 G C 0.549 175.505 174.900 0.093 0.000 1.247 34 G CA -0.075 45.046 45.100 0.034 0.000 0.972 34 G HN 0.529 nan 8.290 nan 0.000 0.557 35 G N 0.427 109.268 108.800 0.068 0.000 3.383 35 G HA2 0.402 4.362 3.960 0.000 0.000 0.251 35 G HA3 0.402 4.362 3.960 0.000 0.000 0.251 35 G C 0.651 175.763 174.900 0.353 0.000 1.203 35 G CA 0.958 46.179 45.100 0.201 0.000 0.852 35 G HN 0.757 nan 8.290 nan 0.000 0.531 36 K N 0.575 121.210 120.400 0.392 0.000 2.524 36 K HA 0.252 4.572 4.320 0.000 0.000 0.279 36 K C 1.439 178.088 176.600 0.081 0.000 0.993 36 K CA 1.027 57.465 56.287 0.252 0.000 1.030 36 K CB 0.081 32.711 32.500 0.216 0.000 0.891 36 K HN 0.363 nan 8.250 nan 0.000 0.488 37 G N 2.469 111.252 108.800 -0.028 0.000 2.284 37 G HA2 -0.265 3.695 3.960 0.000 0.000 0.247 37 G HA3 -0.265 3.695 3.960 0.000 0.000 0.247 37 G C 0.475 175.335 174.900 -0.066 0.000 1.012 37 G CA 0.227 45.295 45.100 -0.053 0.000 0.618 37 G HN 0.976 nan 8.290 nan 0.000 0.521 38 G N -0.300 108.476 108.800 -0.041 0.000 2.535 38 G HA2 0.496 4.457 3.960 0.000 0.000 0.282 38 G HA3 0.496 4.457 3.960 0.000 0.000 0.282 38 G C -0.397 174.442 174.900 -0.101 0.000 1.350 38 G CA 0.214 45.294 45.100 -0.034 0.000 1.039 38 G HN 0.273 nan 8.290 nan 0.000 0.509 39 D N -0.656 119.720 120.400 -0.041 0.000 2.312 39 D HA 0.278 4.918 4.640 0.000 0.000 0.248 39 D C -0.305 175.989 176.300 -0.009 0.000 1.086 39 D CA 0.059 54.034 54.000 -0.041 0.000 0.948 39 D CB 1.128 41.969 40.800 0.069 0.000 1.162 39 D HN 0.019 nan 8.370 nan 0.000 0.446 40 F N 0.862 120.893 119.950 0.135 0.000 2.471 40 F HA 0.110 4.637 4.527 0.000 0.000 0.353 40 F C 0.359 176.277 175.800 0.198 0.000 1.113 40 F CA -0.149 57.959 58.000 0.180 0.000 1.262 40 F CB 0.207 39.267 39.000 0.100 0.000 1.146 40 F HN 0.195 nan 8.300 nan 0.000 0.578 41 Y N 1.772 122.240 120.300 0.280 0.000 2.350 41 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 41 Y C -0.618 175.327 175.900 0.074 0.000 0.961 41 Y CA -0.704 57.482 58.100 0.143 0.000 1.100 41 Y CB 1.325 39.844 38.460 0.098 0.000 1.179 41 Y HN 0.544 nan 8.280 nan 0.000 0.454 42 T N 6.112 120.364 114.554 -0.504 0.000 2.771 42 T HA 0.362 4.712 4.350 0.000 0.000 0.281 42 T C -0.826 173.545 174.700 -0.548 0.000 0.982 42 T CA -0.596 61.282 62.100 -0.370 0.000 0.978 42 T CB 1.041 69.787 68.868 -0.204 0.000 0.930 42 T HN 0.438 nan 8.240 nan 0.000 0.447 43 V N 4.625 124.329 119.914 -0.349 0.000 2.427 43 V HA 0.196 4.316 4.120 0.000 0.000 0.268 43 V C 1.561 177.613 176.094 -0.070 0.000 1.046 43 V CA 0.061 62.249 62.300 -0.187 0.000 0.970 43 V CB 0.441 32.148 31.823 -0.194 0.000 1.001 43 V HN 1.168 nan 8.190 nan 0.000 0.476 44 T N -0.111 114.404 114.554 -0.065 0.000 3.010 44 T HA 0.203 4.553 4.350 0.000 0.000 0.257 44 T C 0.609 175.319 174.700 0.017 0.000 1.020 44 T CA 0.267 62.352 62.100 -0.024 0.000 0.938 44 T CB 0.446 69.278 68.868 -0.061 0.000 1.049 44 T HN 0.552 nan 8.240 nan 0.000 0.522 45 S N 1.086 116.808 115.700 0.038 0.000 2.548 45 S HA 0.497 4.967 4.470 0.000 0.000 0.286 45 S C 0.791 175.442 174.600 0.084 0.000 1.098 45 S CA -0.138 58.092 58.200 0.050 0.000 0.930 45 S CB 1.842 65.061 63.200 0.031 0.000 1.070 45 S HN 0.352 nan 8.310 nan 0.000 0.480 46 T N 0.088 114.687 114.554 0.075 0.000 3.107 46 T HA 0.243 4.593 4.350 0.000 0.000 0.249 46 T C 0.041 174.783 174.700 0.071 0.000 1.096 46 T CA -0.169 61.981 62.100 0.084 0.000 1.012 46 T CB -0.394 68.513 68.868 0.065 0.000 0.977 46 T HN 0.484 nan 8.240 nan 0.000 0.527 47 D N 2.175 122.612 120.400 0.062 0.000 2.360 47 D HA 0.475 5.115 4.640 0.000 0.000 0.242 47 D C -0.544 175.795 176.300 0.064 0.000 1.184 47 D CA 0.051 54.083 54.000 0.052 0.000 0.930 47 D CB 0.808 41.632 40.800 0.041 0.000 1.161 47 D HN 0.322 nan 8.370 nan 0.000 0.447 48 D N -0.008 120.424 120.400 0.054 0.000 2.763 48 D HA 0.165 4.805 4.640 0.000 0.000 0.235 48 D C -1.539 174.790 176.300 0.047 0.000 1.334 48 D CA -0.637 53.397 54.000 0.057 0.000 0.950 48 D CB 0.670 41.501 40.800 0.052 0.000 1.433 48 D HN 0.046 nan 8.370 nan 0.000 0.580 49 N N 4.782 123.514 118.700 0.053 0.000 2.564 49 N HA 0.324 5.064 4.740 0.000 0.000 0.248 49 N C -2.072 173.465 175.510 0.046 0.000 0.986 49 N CA -2.149 50.928 53.050 0.044 0.000 0.921 49 N CB 2.123 40.636 38.487 0.044 0.000 1.136 49 N HN 0.133 nan 8.380 nan 0.000 0.509 50 P HA -0.131 nan 4.420 nan 0.000 0.218 50 P C 1.218 178.535 177.300 0.027 0.000 1.148 50 P CA 1.093 64.211 63.100 0.031 0.000 0.822 50 P CB 0.305 32.016 31.700 0.018 0.000 0.784 51 V N -5.565 114.363 119.914 0.024 0.000 3.660 51 V HA 0.353 4.473 4.120 0.000 0.000 0.276 51 V C 0.696 176.805 176.094 0.025 0.000 1.317 51 V CA 0.500 62.810 62.300 0.017 0.000 1.097 51 V CB -0.691 31.137 31.823 0.010 0.000 0.863 51 V HN -0.007 nan 8.190 nan 0.000 0.438 52 N N 1.466 120.191 118.700 0.041 0.000 2.732 52 N HA 0.283 5.023 4.740 0.000 0.000 0.230 52 N C -3.173 172.387 175.510 0.083 0.000 1.487 52 N CA -0.851 52.232 53.050 0.056 0.000 0.765 52 N CB 1.346 39.858 38.487 0.042 0.000 1.384 52 N HN 0.286 nan 8.380 nan 0.000 0.530 53 P HA 0.101 nan 4.420 nan 0.000 0.268 53 P C -0.008 177.421 177.300 0.215 0.000 1.205 53 P CA 0.132 63.327 63.100 0.158 0.000 0.771 53 P CB 1.042 32.850 31.700 0.179 0.000 0.858 54 T N 2.212 116.835 114.554 0.115 0.000 2.925 54 T HA 0.461 4.811 4.350 0.000 0.000 0.285 54 T C -2.572 171.979 174.700 -0.248 0.000 1.021 54 T CA -2.719 59.364 62.100 -0.029 0.000 1.042 54 T CB 0.224 69.074 68.868 -0.030 0.000 1.037 54 T HN 0.120 nan 8.240 nan 0.000 0.481 55 P HA 0.212 nan 4.420 nan 0.000 0.261 55 P C 0.815 177.963 177.300 -0.254 0.000 1.173 55 P CA 1.273 63.884 63.100 -0.815 0.000 0.760 55 P CB 0.258 31.610 31.700 -0.580 0.000 0.783 56 G N 1.408 110.174 108.800 -0.056 0.000 2.232 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 56 G C 0.348 175.294 174.900 0.077 0.000 0.996 56 G CA 0.232 45.299 45.100 -0.054 0.000 0.626 56 G HN 0.786 nan 8.290 nan 0.000 0.509 57 T N -0.999 113.659 114.554 0.174 0.000 2.881 57 T HA 0.659 5.009 4.350 0.000 0.000 0.278 57 T C 1.456 176.320 174.700 0.273 0.000 0.982 57 T CA 0.080 62.292 62.100 0.186 0.000 0.989 57 T CB 1.967 70.922 68.868 0.145 0.000 1.058 57 T HN 0.838 nan 8.240 nan 0.000 0.529 58 L N 0.386 121.731 121.223 0.204 0.000 2.056 58 L HA 0.144 4.484 4.340 0.000 0.000 0.207 58 L C 2.790 179.729 176.870 0.115 0.000 1.078 58 L CA 1.649 56.594 54.840 0.176 0.000 0.749 58 L CB -0.897 41.284 42.059 0.203 0.000 0.901 58 L HN 0.832 nan 8.230 nan 0.000 0.433 59 R N -1.956 118.614 120.500 0.117 0.000 2.092 59 R HA -0.240 4.100 4.340 0.000 0.000 0.231 59 R C 2.381 178.715 176.300 0.056 0.000 1.119 59 R CA 1.668 57.813 56.100 0.075 0.000 0.970 59 R CB -0.586 29.763 30.300 0.081 0.000 0.864 59 R HN 0.520 nan 8.270 nan 0.000 0.440 60 Y N 0.169 120.462 120.300 -0.012 0.000 2.097 60 Y HA -0.141 4.410 4.550 0.000 0.000 0.282 60 Y C 2.136 177.884 175.900 -0.254 0.000 1.152 60 Y CA 2.134 60.198 58.100 -0.060 0.000 1.136 60 Y CB -0.659 37.824 38.460 0.038 0.000 0.975 60 Y HN 0.155 nan 8.280 nan 0.000 0.498 61 G N -0.604 107.980 108.800 -0.361 0.000 2.408 61 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 61 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 61 G C 1.736 176.354 174.900 -0.470 0.000 1.150 61 G CA 0.706 45.221 45.100 -0.974 0.000 0.776 61 G HN 0.590 nan 8.290 nan 0.000 0.542 62 A N 0.639 123.310 122.820 -0.248 0.000 2.067 62 A HA 0.066 4.386 4.320 0.000 0.000 0.219 62 A C 2.426 179.937 177.584 -0.122 0.000 1.158 62 A CA 2.256 54.211 52.037 -0.137 0.000 0.661 62 A CB -0.558 18.412 19.000 -0.050 0.000 0.801 62 A HN 0.484 nan 8.150 nan 0.000 0.452 63 T N -3.107 111.350 114.554 -0.163 0.000 3.086 63 T HA 0.221 4.571 4.350 0.000 0.000 0.250 63 T C 0.733 175.319 174.700 -0.190 0.000 1.074 63 T CA -0.557 61.463 62.100 -0.133 0.000 0.988 63 T CB 0.004 68.807 68.868 -0.108 0.000 0.988 63 T HN 0.150 nan 8.240 nan 0.000 0.530 64 R N 1.986 122.322 120.500 -0.273 0.000 2.694 64 R HA 0.286 4.626 4.340 0.000 0.000 0.268 64 R C 1.065 177.282 176.300 -0.138 0.000 1.061 64 R CA -0.346 55.599 56.100 -0.259 0.000 1.133 64 R CB 0.432 30.550 30.300 -0.304 0.000 1.020 64 R HN 0.139 nan 8.270 nan 0.000 0.475 65 E N 1.653 121.789 120.200 -0.107 0.000 2.107 65 E HA -0.078 4.272 4.350 0.000 0.000 0.191 65 E C 0.153 176.724 176.600 -0.048 0.000 0.982 65 E CA 1.060 57.425 56.400 -0.058 0.000 0.809 65 E CB 0.002 29.672 29.700 -0.050 0.000 0.756 65 E HN 0.477 nan 8.360 nan 0.000 0.459 66 K N 0.044 120.408 120.400 -0.061 0.000 2.230 66 K HA 0.391 4.711 4.320 0.000 0.000 0.253 66 K C -0.004 176.579 176.600 -0.027 0.000 1.008 66 K CA -0.085 56.173 56.287 -0.048 0.000 0.910 66 K CB 0.751 33.228 32.500 -0.037 0.000 0.994 66 K HN -0.107 nan 8.250 nan 0.000 0.495 67 A N 3.009 125.819 122.820 -0.017 0.000 2.492 67 A HA 0.328 4.648 4.320 0.000 0.000 0.254 67 A C -0.347 177.259 177.584 0.036 0.000 1.091 67 A CA -0.313 51.745 52.037 0.034 0.000 0.768 67 A CB -0.316 18.701 19.000 0.028 0.000 1.028 67 A HN 0.627 nan 8.150 nan 0.000 0.498 68 L N 2.227 123.480 121.223 0.050 0.000 2.422 68 L HA 0.398 4.738 4.340 0.000 0.000 0.264 68 L C -0.867 176.082 176.870 0.132 0.000 0.984 68 L CA -0.583 54.304 54.840 0.079 0.000 0.819 68 L CB 2.180 44.248 42.059 0.016 0.000 1.330 68 L HN 0.881 nan 8.230 nan 0.000 0.410 69 W N 5.237 126.542 121.300 0.008 0.000 2.282 69 W HA 0.498 5.158 4.660 0.000 0.000 0.322 69 W C -1.177 175.451 176.519 0.183 0.000 1.011 69 W CA -0.639 56.740 57.345 0.057 0.000 1.392 69 W CB 1.056 30.486 29.460 -0.050 0.000 1.215 69 W HN 0.332 nan 8.180 nan 0.000 0.394 70 I N 8.157 128.786 120.570 0.100 0.000 2.371 70 I HA 0.231 4.401 4.170 0.000 0.000 0.290 70 I C 0.666 176.808 176.117 0.042 0.000 1.028 70 I CA -0.346 61.019 61.300 0.107 0.000 1.345 70 I CB 0.746 38.730 38.000 -0.025 0.000 1.407 70 I HN 0.268 nan 8.210 nan 0.000 0.501 71 I N 1.718 122.293 120.570 0.007 0.000 3.239 71 I HA 0.651 4.821 4.170 0.000 0.000 0.314 71 I C -1.488 174.481 176.117 -0.246 0.000 1.126 71 I CA -0.852 60.471 61.300 0.039 0.000 0.973 71 I CB 2.278 40.396 38.000 0.196 0.000 1.252 71 I HN 0.170 nan 8.210 nan 0.000 0.463 72 F N 0.613 120.616 119.950 0.089 0.000 2.529 72 F HA 0.375 4.902 4.527 0.000 0.000 0.320 72 F C 1.284 177.110 175.800 0.043 0.000 1.118 72 F CA -0.571 57.466 58.000 0.061 0.000 0.915 72 F CB 2.245 41.281 39.000 0.059 0.000 1.161 72 F HN 0.619 nan 8.300 nan 0.000 0.445 73 S N 1.242 117.036 115.700 0.156 0.000 2.522 73 S HA 0.044 4.514 4.470 0.000 0.000 0.227 73 S C 0.146 174.807 174.600 0.100 0.000 0.986 73 S CA 0.599 58.851 58.200 0.087 0.000 0.929 73 S CB -0.429 62.789 63.200 0.031 0.000 0.769 73 S HN 0.777 nan 8.310 nan 0.000 0.529 74 Q N -0.483 119.399 119.800 0.137 0.000 2.687 74 Q HA 0.369 4.709 4.340 0.000 0.000 0.295 74 Q C -1.722 174.338 176.000 0.101 0.000 0.920 74 Q CA -1.131 54.732 55.803 0.100 0.000 0.766 74 Q CB 0.118 28.898 28.738 0.071 0.000 1.467 74 Q HN 0.208 nan 8.270 nan 0.000 0.415 75 N N 0.491 119.231 118.700 0.067 0.000 2.407 75 N HA 0.199 4.939 4.740 0.000 0.000 0.250 75 N C -0.875 174.661 175.510 0.043 0.000 1.236 75 N CA 0.683 53.761 53.050 0.047 0.000 0.879 75 N CB 0.379 38.887 38.487 0.035 0.000 1.088 75 N HN 0.373 nan 8.380 nan 0.000 0.450 76 M N 1.890 121.505 119.600 0.025 0.000 2.277 76 M HA 0.231 4.712 4.480 0.000 0.000 0.282 76 M C -1.484 174.826 176.300 0.018 0.000 1.074 76 M CA -0.800 54.517 55.300 0.029 0.000 0.954 76 M CB 1.918 34.557 32.600 0.064 0.000 1.672 76 M HN 0.413 nan 8.290 nan 0.000 0.471 77 N N 4.507 123.212 118.700 0.010 0.000 2.439 77 N HA 0.525 5.265 4.740 0.000 0.000 0.249 77 N C -1.168 174.350 175.510 0.013 0.000 1.003 77 N CA -0.041 53.012 53.050 0.005 0.000 0.942 77 N CB 1.254 39.721 38.487 -0.033 0.000 1.115 77 N HN 0.592 nan 8.380 nan 0.000 0.505 78 I N 1.175 121.752 120.570 0.011 0.000 2.378 78 I HA 0.240 4.410 4.170 0.000 0.000 0.291 78 I C 0.432 176.555 176.117 0.009 0.000 0.992 78 I CA -0.653 60.663 61.300 0.027 0.000 1.154 78 I CB 1.596 39.632 38.000 0.059 0.000 1.315 78 I HN 0.149 nan 8.210 nan 0.000 0.448 79 K N 7.687 128.097 120.400 0.017 0.000 2.389 79 K HA 0.528 4.848 4.320 0.000 0.000 0.261 79 K C -1.026 175.587 176.600 0.021 0.000 1.014 79 K CA -0.546 55.748 56.287 0.012 0.000 0.920 79 K CB 0.825 33.332 32.500 0.011 0.000 1.149 79 K HN 0.560 nan 8.250 nan 0.000 0.444 80 L N 4.129 125.364 121.223 0.021 0.000 2.436 80 L HA 0.212 4.552 4.340 0.000 0.000 0.265 80 L C 1.248 178.131 176.870 0.021 0.000 1.168 80 L CA -0.157 54.700 54.840 0.027 0.000 0.815 80 L CB 0.868 42.944 42.059 0.030 0.000 1.109 80 L HN 0.648 nan 8.230 nan 0.000 0.462 81 K N 1.148 121.560 120.400 0.020 0.000 2.334 81 K HA 0.265 4.585 4.320 0.000 0.000 0.195 81 K C -0.142 176.459 176.600 0.002 0.000 1.045 81 K CA 0.535 56.830 56.287 0.013 0.000 1.004 81 K CB 0.447 32.956 32.500 0.015 0.000 0.837 81 K HN 0.453 nan 8.250 nan 0.000 0.510 82 M N -0.102 119.495 119.600 -0.005 0.000 2.683 82 M HA 0.342 4.822 4.480 0.000 0.000 0.274 82 M C -2.775 173.485 176.300 -0.068 0.000 1.272 82 M CA -2.789 52.489 55.300 -0.036 0.000 0.833 82 M CB 1.438 34.020 32.600 -0.029 0.000 1.708 82 M HN -0.349 nan 8.290 nan 0.000 0.463 83 P HA 0.068 nan 4.420 nan 0.000 0.264 83 P C -0.689 176.477 177.300 -0.222 0.000 1.183 83 P CA -0.212 62.669 63.100 -0.367 0.000 0.763 83 P CB 0.178 31.202 31.700 -1.126 0.000 0.807 84 L N 5.996 127.177 121.223 -0.070 0.000 2.255 84 L HA 0.329 4.669 4.340 0.000 0.000 0.289 84 L C -1.199 175.624 176.870 -0.080 0.000 1.046 84 L CA -0.599 54.231 54.840 -0.016 0.000 0.816 84 L CB -0.720 41.360 42.059 0.036 0.000 1.197 84 L HN 0.229 nan 8.230 nan 0.000 0.427 85 Y N 4.164 124.484 120.300 0.034 0.000 2.393 85 Y HA 0.392 4.943 4.550 0.000 0.000 0.338 85 Y C 0.257 176.170 175.900 0.022 0.000 1.029 85 Y CA -0.173 57.955 58.100 0.046 0.000 1.239 85 Y CB 1.214 39.669 38.460 -0.008 0.000 1.170 85 Y HN 0.317 nan 8.280 nan 0.000 0.515 86 V N 4.889 124.884 119.914 0.135 0.000 2.370 86 V HA 0.533 4.654 4.120 0.000 0.000 0.279 86 V C 0.469 176.598 176.094 0.059 0.000 1.029 86 V CA -1.054 61.281 62.300 0.058 0.000 0.870 86 V CB 0.653 32.484 31.823 0.013 0.000 0.984 86 V HN 0.943 nan 8.190 nan 0.000 0.451 87 A N 4.329 127.165 122.820 0.027 0.000 2.346 87 A HA 0.670 4.990 4.320 0.000 0.000 0.255 87 A C 0.960 178.561 177.584 0.029 0.000 1.113 87 A CA 0.393 52.446 52.037 0.026 0.000 0.798 87 A CB 0.027 19.025 19.000 -0.003 0.000 1.073 87 A HN 1.041 nan 8.150 nan 0.000 0.502 88 G N -2.399 106.434 108.800 0.055 0.000 2.599 88 G HA2 0.440 4.400 3.960 0.000 0.000 0.264 88 G HA3 0.440 4.400 3.960 0.000 0.000 0.264 88 G C -0.195 174.770 174.900 0.108 0.000 1.200 88 G CA 0.177 45.305 45.100 0.047 0.000 0.896 88 G HN 1.189 nan 8.290 nan 0.000 0.536 89 H N -1.426 117.687 119.070 0.071 0.000 2.748 89 H HA -0.106 4.450 4.556 0.000 0.000 0.322 89 H C -0.143 175.185 175.328 0.000 0.000 1.208 89 H CA 1.091 57.167 56.048 0.046 0.000 1.151 89 H CB -0.957 28.813 29.762 0.013 0.000 1.505 89 H HN 0.213 nan 8.280 nan 0.000 0.429 90 K N 0.615 121.020 120.400 0.007 0.000 2.422 90 K HA 0.588 4.908 4.320 0.000 0.000 0.251 90 K C -0.021 176.474 176.600 -0.175 0.000 0.933 90 K CA -0.650 55.600 56.287 -0.060 0.000 0.798 90 K CB 2.273 34.731 32.500 -0.069 0.000 1.238 90 K HN 0.074 nan 8.250 nan 0.000 0.428 91 T N 2.417 116.771 114.554 -0.333 0.000 2.807 91 T HA 0.563 4.913 4.350 0.000 0.000 0.279 91 T C 0.204 174.631 174.700 -0.455 0.000 0.993 91 T CA -0.563 61.163 62.100 -0.624 0.000 0.970 91 T CB 0.788 68.715 68.868 -1.568 0.000 0.950 91 T HN 0.314 nan 8.240 nan 0.000 0.441 92 I N 3.240 123.627 120.570 -0.306 0.000 2.328 92 I HA 0.331 4.501 4.170 0.000 0.000 0.287 92 I C -0.446 175.619 176.117 -0.086 0.000 1.012 92 I CA -0.685 60.546 61.300 -0.116 0.000 1.195 92 I CB 1.210 39.212 38.000 0.003 0.000 1.350 92 I HN 0.497 nan 8.210 nan 0.000 0.464 93 D N 5.155 125.562 120.400 0.012 0.000 2.453 93 D HA 0.297 4.937 4.640 0.000 0.000 0.238 93 D C 0.872 177.310 176.300 0.230 0.000 1.088 93 D CA -0.489 53.560 54.000 0.081 0.000 0.854 93 D CB 1.800 42.674 40.800 0.123 0.000 1.076 93 D HN 0.643 nan 8.370 nan 0.000 0.533 94 G N 3.299 112.134 108.800 0.058 0.000 3.026 94 G HA2 -0.035 3.925 3.960 0.000 0.000 0.208 94 G HA3 -0.035 3.925 3.960 0.000 0.000 0.208 94 G C 0.703 175.549 174.900 -0.091 0.000 1.169 94 G CA -0.323 44.749 45.100 -0.046 0.000 0.788 94 G HN 0.353 nan 8.290 nan 0.000 0.533 95 R N -0.196 120.222 120.500 -0.137 0.000 2.522 95 R HA 0.393 4.733 4.340 0.000 0.000 0.284 95 R C 1.355 177.631 176.300 -0.041 0.000 1.032 95 R CA 0.994 56.872 56.100 -0.370 0.000 1.049 95 R CB 0.529 30.238 30.300 -0.983 0.000 0.956 95 R HN 0.227 nan 8.270 nan 0.000 0.422 96 G N 0.456 109.318 108.800 0.104 0.000 2.176 96 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 96 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 96 G C -0.145 174.872 174.900 0.195 0.000 0.986 96 G CA -0.113 45.202 45.100 0.358 0.000 0.643 96 G HN 0.904 nan 8.290 nan 0.000 0.522 97 A N -0.571 122.317 122.820 0.114 0.000 2.587 97 A HA 0.674 4.994 4.320 0.000 0.000 0.293 97 A C -1.574 176.029 177.584 0.031 0.000 1.087 97 A CA -0.355 51.730 52.037 0.080 0.000 0.692 97 A CB 1.187 20.246 19.000 0.097 0.000 1.291 97 A HN 0.084 nan 8.150 nan 0.000 0.407 98 D N 1.665 122.094 120.400 0.049 0.000 2.456 98 D HA 0.422 5.062 4.640 0.000 0.000 0.219 98 D C -0.621 175.707 176.300 0.046 0.000 1.126 98 D CA 0.284 54.334 54.000 0.084 0.000 0.890 98 D CB 1.101 41.969 40.800 0.113 0.000 1.025 98 D HN 0.171 nan 8.370 nan 0.000 0.511 99 V N 3.237 123.106 119.914 -0.076 0.000 2.370 99 V HA 0.251 4.371 4.120 0.000 0.000 0.283 99 V C -0.385 175.587 176.094 -0.204 0.000 1.023 99 V CA -0.644 61.507 62.300 -0.248 0.000 0.857 99 V CB 1.133 32.521 31.823 -0.725 0.000 0.985 99 V HN 0.422 nan 8.190 nan 0.000 0.443 100 H N 4.571 123.547 119.070 -0.156 0.000 2.646 100 H HA 0.678 5.234 4.556 0.000 0.000 0.328 100 H C -0.554 174.651 175.328 -0.205 0.000 0.998 100 H CA -0.369 55.587 56.048 -0.153 0.000 1.225 100 H CB 1.316 31.007 29.762 -0.119 0.000 1.457 100 H HN 0.516 nan 8.280 nan 0.000 0.505 101 L N 1.993 123.114 121.223 -0.169 0.000 2.334 101 L HA 0.720 5.060 4.340 0.000 0.000 0.270 101 L C 1.102 177.831 176.870 -0.234 0.000 1.018 101 L CA -0.252 54.496 54.840 -0.153 0.000 0.811 101 L CB 1.706 43.695 42.059 -0.117 0.000 1.271 101 L HN 0.897 nan 8.230 nan 0.000 0.443 102 G N 0.437 109.150 108.800 -0.145 0.000 3.185 102 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 102 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 102 G C 0.099 174.955 174.900 -0.074 0.000 1.754 102 G CA -0.068 44.960 45.100 -0.120 0.000 1.225 102 G HN 0.666 nan 8.290 nan 0.000 0.539 103 N N 1.121 119.778 118.700 -0.072 0.000 2.735 103 N HA -0.109 4.631 4.740 0.000 0.000 0.248 103 N C 1.584 177.108 175.510 0.023 0.000 1.083 103 N CA 2.688 55.743 53.050 0.008 0.000 0.703 103 N CB -1.496 36.984 38.487 -0.012 0.000 1.005 103 N HN 2.617 nan 8.380 nan 0.000 0.550 104 G N -2.509 106.309 108.800 0.030 0.000 2.195 104 G HA2 -0.185 3.776 3.960 0.000 0.000 0.246 104 G HA3 -0.185 3.776 3.960 0.000 0.000 0.246 104 G C 0.425 175.340 174.900 0.025 0.000 0.984 104 G CA 0.725 45.844 45.100 0.031 0.000 0.633 104 G HN 0.923 nan 8.290 nan 0.000 0.525 105 G N -0.078 108.732 108.800 0.017 0.000 2.601 105 G HA2 0.801 4.761 3.960 0.000 0.000 0.317 105 G HA3 0.801 4.761 3.960 0.000 0.000 0.317 105 G C -2.374 172.544 174.900 0.030 0.000 1.246 105 G CA -0.860 44.252 45.100 0.021 0.000 1.012 105 G HN 0.204 nan 8.290 nan 0.000 0.494 106 P HA 0.333 nan 4.420 nan 0.000 0.273 106 P C -0.180 177.177 177.300 0.094 0.000 1.250 106 P CA -0.361 62.796 63.100 0.094 0.000 0.793 106 P CB 1.243 32.995 31.700 0.086 0.000 1.011 107 c N -0.668 118.023 118.600 0.151 0.000 3.808 107 c HA 0.496 5.066 4.570 0.000 0.000 0.158 107 c C 0.263 174.396 174.090 0.072 0.000 2.878 107 c CA -0.545 55.807 56.329 0.037 0.000 1.915 107 c CB -0.083 42.383 42.510 -0.075 0.000 3.549 107 c HN 0.375 nan 8.230 nan 0.000 0.438 108 L N 1.274 122.419 121.223 -0.131 0.000 2.309 108 L HA 0.592 4.933 4.340 0.000 0.000 0.282 108 L C -1.454 175.193 176.870 -0.372 0.000 1.036 108 L CA 0.133 54.899 54.840 -0.123 0.000 0.806 108 L CB 0.632 42.612 42.059 -0.130 0.000 1.220 108 L HN 0.420 nan 8.230 nan 0.000 0.429 109 F N 2.535 122.314 119.950 -0.283 0.000 2.556 109 F HA 0.623 5.150 4.527 -0.000 0.000 0.314 109 F C -0.131 175.559 175.800 -0.184 0.000 1.106 109 F CA -0.521 57.268 58.000 -0.352 0.000 0.911 109 F CB 2.166 40.641 39.000 -0.875 0.000 1.190 109 F HN 0.291 nan 8.300 nan 0.000 0.448 110 M N 3.902 123.554 119.600 0.088 0.000 2.263 110 M HA 0.487 4.968 4.480 0.000 0.000 0.295 110 M C -0.873 175.537 176.300 0.182 0.000 1.028 110 M CA -0.461 54.919 55.300 0.134 0.000 0.921 110 M CB 2.711 35.338 32.600 0.044 0.000 1.601 110 M HN 0.513 nan 8.290 nan 0.000 0.440 111 R N 3.006 123.637 120.500 0.219 0.000 2.514 111 R HA 0.376 4.716 4.340 0.000 0.000 0.296 111 R C -0.929 175.421 176.300 0.083 0.000 1.012 111 R CA -0.374 55.823 56.100 0.161 0.000 0.897 111 R CB 1.139 31.568 30.300 0.215 0.000 1.184 111 R HN 0.800 nan 8.270 nan 0.000 0.440 112 K N 1.297 121.728 120.400 0.052 0.000 3.148 112 K HA -0.181 4.139 4.320 0.000 0.000 0.267 112 K C -0.345 176.276 176.600 0.034 0.000 0.996 112 K CA 1.184 57.491 56.287 0.032 0.000 0.737 112 K CB -1.636 30.876 32.500 0.020 0.000 1.308 112 K HN 0.496 nan 8.250 nan 0.000 0.470 113 V N -4.043 115.891 119.914 0.032 0.000 3.130 113 V HA 0.832 4.952 4.120 0.000 0.000 0.310 113 V C -0.111 175.978 176.094 -0.008 0.000 1.158 113 V CA -0.895 61.421 62.300 0.027 0.000 1.029 113 V CB 2.558 34.402 31.823 0.036 0.000 1.057 113 V HN 0.117 nan 8.190 nan 0.000 0.436 114 S N 0.070 115.752 115.700 -0.031 0.000 2.632 114 S HA 0.728 5.198 4.470 0.000 0.000 0.289 114 S C -0.826 173.656 174.600 -0.197 0.000 1.115 114 S CA -0.402 57.717 58.200 -0.136 0.000 0.889 114 S CB 0.915 64.045 63.200 -0.116 0.000 1.116 114 S HN 1.177 nan 8.310 nan 0.000 0.486 115 H N -0.640 118.311 119.070 -0.198 0.000 2.847 115 H HA -0.101 4.455 4.556 0.000 0.000 0.336 115 H C -1.292 173.921 175.328 -0.193 0.000 1.221 115 H CA 0.268 56.165 56.048 -0.253 0.000 1.162 115 H CB -1.857 27.558 29.762 -0.578 0.000 1.566 115 H HN 0.260 nan 8.280 nan 0.000 0.430 116 V N 3.326 123.213 119.914 -0.046 0.000 2.487 116 V HA 0.428 4.548 4.120 0.000 0.000 0.298 116 V C 0.780 176.860 176.094 -0.024 0.000 1.028 116 V CA -0.556 61.716 62.300 -0.046 0.000 0.860 116 V CB 2.546 34.341 31.823 -0.047 0.000 0.991 116 V HN 0.281 nan 8.190 nan 0.000 0.427 117 I N 5.937 126.453 120.570 -0.090 0.000 2.362 117 I HA 0.471 4.641 4.170 0.000 0.000 0.289 117 I C -0.737 175.243 176.117 -0.229 0.000 0.994 117 I CA -0.407 60.809 61.300 -0.141 0.000 1.158 117 I CB 1.559 39.426 38.000 -0.222 0.000 1.315 117 I HN 0.344 nan 8.210 nan 0.000 0.451 118 L N 6.666 127.761 121.223 -0.213 0.000 2.319 118 L HA 0.496 4.836 4.340 0.000 0.000 0.281 118 L C -0.826 175.906 176.870 -0.230 0.000 1.005 118 L CA -0.567 54.154 54.840 -0.197 0.000 0.828 118 L CB 1.231 43.197 42.059 -0.155 0.000 1.227 118 L HN 0.587 nan 8.230 nan 0.000 0.415 119 H N 2.050 120.911 119.070 -0.348 0.000 2.865 119 H HA 0.267 4.823 4.556 0.000 0.000 0.362 119 H C 0.134 175.279 175.328 -0.306 0.000 1.114 119 H CA -0.166 55.651 56.048 -0.386 0.000 1.208 119 H CB 1.904 31.368 29.762 -0.497 0.000 1.727 119 H HN 0.562 nan 8.280 nan 0.000 0.534 120 S N 3.255 118.495 115.700 -0.766 0.000 3.682 120 S HA -0.154 4.317 4.470 0.000 0.000 0.354 120 S C -0.777 173.539 174.600 -0.473 0.000 1.034 120 S CA 0.696 58.485 58.200 -0.685 0.000 1.084 120 S CB -1.557 61.143 63.200 -0.832 0.000 0.903 120 S HN 0.555 nan 8.310 nan 0.000 0.470 121 L N 2.546 123.515 121.223 -0.424 0.000 2.331 121 L HA 0.587 4.927 4.340 0.000 0.000 0.275 121 L C 0.722 177.323 176.870 -0.448 0.000 1.022 121 L CA -1.006 53.606 54.840 -0.379 0.000 0.812 121 L CB 1.070 42.964 42.059 -0.275 0.000 1.257 121 L HN 0.336 nan 8.230 nan 0.000 0.435 122 H N 3.902 122.732 119.070 -0.399 0.000 2.562 122 H HA 0.492 5.048 4.556 0.000 0.000 0.314 122 H C -0.670 174.472 175.328 -0.310 0.000 1.079 122 H CA -0.249 55.575 56.048 -0.373 0.000 1.349 122 H CB 1.708 31.047 29.762 -0.705 0.000 1.432 122 H HN 0.367 nan 8.280 nan 0.000 0.479 123 I N 4.294 124.784 120.570 -0.133 0.000 2.447 123 I HA 0.202 4.372 4.170 0.000 0.000 0.287 123 I C -0.626 175.408 176.117 -0.138 0.000 1.023 123 I CA -0.624 60.554 61.300 -0.203 0.000 1.083 123 I CB 1.504 39.389 38.000 -0.191 0.000 1.245 123 I HN 0.721 nan 8.210 nan 0.000 0.434 124 H N 2.270 121.304 119.070 -0.060 0.000 3.042 124 H HA 0.631 5.187 4.556 0.000 0.000 0.346 124 H C 0.246 175.559 175.328 -0.024 0.000 1.294 124 H CA -0.730 55.276 56.048 -0.070 0.000 1.141 124 H CB 1.285 31.007 29.762 -0.067 0.000 1.872 124 H HN 0.718 nan 8.280 nan 0.000 0.541 125 G N -0.248 108.650 108.800 0.163 0.000 2.198 125 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 125 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 125 G C 0.127 175.056 174.900 0.049 0.000 1.025 125 G CA 0.064 45.235 45.100 0.120 0.000 0.769 125 G HN 0.844 nan 8.290 nan 0.000 0.507 126 c N 0.231 118.844 118.600 0.021 0.000 2.662 126 c HA 0.520 5.090 4.570 0.000 0.000 0.420 126 c C 0.942 175.059 174.090 0.045 0.000 1.314 126 c CA -0.301 56.036 56.329 0.014 0.000 1.963 126 c CB 0.377 42.878 42.510 -0.014 0.000 2.686 126 c HN 0.667 nan 8.230 nan 0.000 0.609 127 N N -0.095 118.635 118.700 0.050 0.000 2.405 127 N HA 0.295 5.035 4.740 0.000 0.000 0.285 127 N C -0.904 174.647 175.510 0.067 0.000 1.262 127 N CA -0.412 52.672 53.050 0.058 0.000 0.773 127 N CB 1.754 40.269 38.487 0.047 0.000 1.490 127 N HN 0.637 nan 8.380 nan 0.000 0.486 128 T N 1.147 115.741 114.554 0.066 0.000 2.933 128 T HA 0.019 4.369 4.350 0.000 0.000 0.306 128 T C 0.626 175.356 174.700 0.050 0.000 1.045 128 T CA 0.193 62.333 62.100 0.068 0.000 1.143 128 T CB 0.048 68.952 68.868 0.060 0.000 1.003 128 T HN 0.546 nan 8.240 nan 0.000 0.540 129 S N 2.224 117.949 115.700 0.041 0.000 2.713 129 S HA 0.652 5.122 4.470 0.000 0.000 0.283 129 S C -0.173 174.428 174.600 0.002 0.000 1.161 129 S CA -0.980 57.223 58.200 0.006 0.000 0.999 129 S CB 1.008 64.181 63.200 -0.045 0.000 1.039 129 S HN 0.412 nan 8.310 nan 0.000 0.548 130 V N 2.022 121.932 119.914 -0.007 0.000 2.472 130 V HA 0.358 4.479 4.120 0.000 0.000 0.290 130 V C 0.223 176.310 176.094 -0.012 0.000 1.037 130 V CA -0.940 61.360 62.300 -0.000 0.000 0.908 130 V CB 1.167 32.992 31.823 0.004 0.000 0.985 130 V HN 0.899 nan 8.190 nan 0.000 0.454 131 L N 4.500 125.725 121.223 0.003 0.000 2.543 131 L HA 0.529 4.869 4.340 0.000 0.000 0.285 131 L C 0.475 177.342 176.870 -0.005 0.000 1.236 131 L CA 1.760 56.603 54.840 0.005 0.000 0.871 131 L CB -0.041 42.034 42.059 0.027 0.000 1.121 131 L HN 0.937 nan 8.230 nan 0.000 0.501 132 G N 3.277 112.068 108.800 -0.014 0.000 2.328 132 G HA2 0.207 4.168 3.960 0.000 0.000 0.295 132 G HA3 0.207 4.168 3.960 0.000 0.000 0.295 132 G C -1.910 172.978 174.900 -0.021 0.000 1.413 132 G CA -0.815 44.276 45.100 -0.014 0.000 0.817 132 G HN 0.592 nan 8.290 nan 0.000 0.546 133 D N -0.462 119.928 120.400 -0.017 0.000 2.304 133 D HA 0.567 5.207 4.640 0.000 0.000 0.247 133 D C -0.033 176.255 176.300 -0.020 0.000 1.089 133 D CA 0.248 54.235 54.000 -0.022 0.000 0.910 133 D CB 1.962 42.753 40.800 -0.015 0.000 1.199 133 D HN 0.307 nan 8.370 nan 0.000 0.426 134 V N 1.839 121.736 119.914 -0.029 0.000 2.932 134 V HA 0.146 4.267 4.120 0.000 0.000 0.307 134 V C -0.339 175.739 176.094 -0.026 0.000 1.147 134 V CA -0.999 61.293 62.300 -0.013 0.000 0.951 134 V CB 2.281 34.110 31.823 0.011 0.000 1.031 134 V HN 0.346 nan 8.190 nan 0.000 0.426 135 L N 4.178 125.397 121.223 -0.006 0.000 2.536 135 L HA 0.223 4.563 4.340 0.000 0.000 0.282 135 L C 1.042 177.899 176.870 -0.022 0.000 1.147 135 L CA 0.774 55.603 54.840 -0.018 0.000 0.936 135 L CB 0.766 42.823 42.059 -0.004 0.000 1.279 135 L HN 0.582 nan 8.230 nan 0.000 0.461 136 V N 2.802 122.663 119.914 -0.088 0.000 2.261 136 V HA -0.094 4.026 4.120 0.000 0.000 0.246 136 V C 1.151 177.207 176.094 -0.063 0.000 1.047 136 V CA 1.666 63.869 62.300 -0.162 0.000 1.015 136 V CB -0.568 31.065 31.823 -0.318 0.000 0.642 136 V HN 0.952 nan 8.190 nan 0.000 0.446 137 S N -2.400 113.260 115.700 -0.067 0.000 2.615 137 S HA 0.316 4.786 4.470 0.000 0.000 0.269 137 S C 0.522 175.082 174.600 -0.066 0.000 1.161 137 S CA 0.021 58.189 58.200 -0.054 0.000 0.817 137 S CB 1.857 65.030 63.200 -0.045 0.000 1.131 137 S HN 0.301 nan 8.310 nan 0.000 0.467 138 E N 0.940 121.089 120.200 -0.086 0.000 2.070 138 E HA -0.164 4.186 4.350 0.000 0.000 0.197 138 E C 1.605 178.168 176.600 -0.061 0.000 1.004 138 E CA 1.836 58.182 56.400 -0.090 0.000 0.805 138 E CB -0.308 29.314 29.700 -0.130 0.000 0.744 138 E HN 0.575 nan 8.360 nan 0.000 0.451 139 S N -0.424 115.243 115.700 -0.055 0.000 2.395 139 S HA 0.036 4.506 4.470 0.000 0.000 0.225 139 S C 1.863 176.439 174.600 -0.040 0.000 1.027 139 S CA 0.477 58.652 58.200 -0.041 0.000 0.965 139 S CB -0.035 63.145 63.200 -0.034 0.000 0.812 139 S HN 0.286 nan 8.310 nan 0.000 0.482 140 I N 0.631 121.172 120.570 -0.049 0.000 2.500 140 I HA 0.132 4.302 4.170 0.000 0.000 0.252 140 I C 1.441 177.525 176.117 -0.054 0.000 1.142 140 I CA 0.531 61.798 61.300 -0.055 0.000 1.451 140 I CB -0.517 37.437 38.000 -0.075 0.000 1.093 140 I HN 0.474 nan 8.210 nan 0.000 0.430 141 G N 0.489 109.257 108.800 -0.053 0.000 2.660 141 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 141 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 141 G C -0.462 174.407 174.900 -0.053 0.000 1.345 141 G CA -0.605 44.468 45.100 -0.044 0.000 0.877 141 G HN -0.009 nan 8.290 nan 0.000 0.549 142 V N 1.457 121.347 119.914 -0.041 0.000 2.546 142 V HA 0.608 4.728 4.120 0.000 0.000 0.284 142 V C 0.505 176.568 176.094 -0.052 0.000 1.050 142 V CA 0.239 62.514 62.300 -0.042 0.000 0.981 142 V CB 1.252 33.061 31.823 -0.024 0.000 0.990 142 V HN 0.728 nan 8.190 nan 0.000 0.474 143 E N 5.155 125.315 120.200 -0.067 0.000 2.383 143 E HA 0.409 4.759 4.350 0.000 0.000 0.275 143 E C -2.842 173.718 176.600 -0.066 0.000 0.918 143 E CA -1.962 54.395 56.400 -0.073 0.000 0.764 143 E CB 2.900 32.534 29.700 -0.109 0.000 1.252 143 E HN 0.397 nan 8.360 nan 0.000 0.449 144 P HA 0.119 nan 4.420 nan 0.000 0.276 144 P C -0.617 176.657 177.300 -0.043 0.000 1.230 144 P CA -0.238 62.842 63.100 -0.033 0.000 0.776 144 P CB 0.795 32.487 31.700 -0.014 0.000 0.888 145 V N 4.692 124.577 119.914 -0.048 0.000 2.448 145 V HA 0.202 4.322 4.120 0.000 0.000 0.295 145 V C 0.899 176.954 176.094 -0.064 0.000 1.025 145 V CA -0.715 61.539 62.300 -0.078 0.000 0.859 145 V CB 0.865 32.629 31.823 -0.099 0.000 0.988 145 V HN 0.715 nan 8.190 nan 0.000 0.431 146 H N 3.426 122.481 119.070 -0.025 0.000 2.730 146 H HA 0.471 5.027 4.556 0.001 0.000 0.376 146 H C 0.306 175.625 175.328 -0.016 0.000 1.299 146 H CA -0.094 55.945 56.048 -0.015 0.000 1.447 146 H CB 0.831 30.589 29.762 -0.007 0.000 1.493 146 H HN 0.696 nan 8.280 nan 0.000 0.619 147 A N 2.083 124.962 122.820 0.098 0.000 2.548 147 A HA 0.058 4.379 4.320 0.000 0.000 0.247 147 A C 0.168 177.774 177.584 0.037 0.000 1.067 147 A CA -0.244 51.818 52.037 0.043 0.000 0.757 147 A CB -0.032 19.021 19.000 0.088 0.000 0.996 147 A HN 0.666 nan 8.150 nan 0.000 0.504 148 Q N 1.670 121.449 119.800 -0.035 0.000 2.348 148 Q HA 0.319 4.659 4.340 0.000 0.000 0.271 148 Q C -0.998 175.089 176.000 0.145 0.000 1.067 148 Q CA -0.883 54.945 55.803 0.042 0.000 0.839 148 Q CB 1.299 30.041 28.738 0.008 0.000 1.354 148 Q HN 0.741 nan 8.270 nan 0.000 0.447 149 D N 0.633 121.143 120.400 0.184 0.000 2.419 149 D HA 0.094 4.734 4.640 0.000 0.000 0.236 149 D C 0.570 176.961 176.300 0.151 0.000 1.165 149 D CA 0.488 54.580 54.000 0.154 0.000 0.882 149 D CB 0.510 41.400 40.800 0.150 0.000 1.201 149 D HN 0.693 nan 8.370 nan 0.000 0.443 150 G N 1.787 110.653 108.800 0.111 0.000 3.197 150 G HA2 0.046 4.006 3.960 0.000 0.000 0.257 150 G HA3 0.046 4.006 3.960 0.000 0.000 0.257 150 G C -0.339 174.591 174.900 0.050 0.000 0.835 150 G CA -0.415 44.737 45.100 0.087 0.000 2.001 150 G HN 0.262 nan 8.290 nan 0.000 0.625 151 D N 0.478 120.873 120.400 -0.008 0.000 2.225 151 D HA 0.391 5.031 4.640 0.000 0.000 0.249 151 D C 1.274 177.468 176.300 -0.176 0.000 1.052 151 D CA -0.143 53.803 54.000 -0.089 0.000 0.909 151 D CB 1.962 42.679 40.800 -0.138 0.000 1.186 151 D HN 0.145 nan 8.370 nan 0.000 0.431 152 A N 2.476 125.196 122.820 -0.166 0.000 1.898 152 A HA 0.017 4.337 4.320 0.000 0.000 0.216 152 A C 0.962 178.399 177.584 -0.246 0.000 1.181 152 A CA 0.942 52.868 52.037 -0.186 0.000 0.620 152 A CB -0.033 18.863 19.000 -0.174 0.000 0.819 152 A HN 0.603 nan 8.150 nan 0.000 0.442 153 I N -0.297 120.124 120.570 -0.247 0.000 2.512 153 I HA 0.300 4.471 4.170 0.000 0.000 0.287 153 I C -1.218 174.719 176.117 -0.299 0.000 1.069 153 I CA -0.258 60.881 61.300 -0.269 0.000 1.056 153 I CB 2.558 40.464 38.000 -0.156 0.000 1.229 153 I HN -0.106 nan 8.210 nan 0.000 0.429 154 T N 7.146 121.436 114.554 -0.441 0.000 2.824 154 T HA 0.628 4.979 4.350 0.000 0.000 0.282 154 T C -0.434 174.170 174.700 -0.160 0.000 0.993 154 T CA -0.528 61.371 62.100 -0.335 0.000 0.967 154 T CB 1.481 70.015 68.868 -0.556 0.000 0.960 154 T HN 0.378 nan 8.240 nan 0.000 0.441 155 M N 2.926 122.493 119.600 -0.055 0.000 2.190 155 M HA 0.491 4.971 4.480 0.000 0.000 0.312 155 M C -0.312 176.001 176.300 0.022 0.000 0.990 155 M CA -0.617 54.681 55.300 -0.004 0.000 0.927 155 M CB 2.371 34.970 32.600 -0.002 0.000 1.571 155 M HN 0.304 nan 8.290 nan 0.000 0.427 156 R N 2.400 122.927 120.500 0.046 0.000 2.451 156 R HA 0.354 4.694 4.340 0.000 0.000 0.307 156 R C -0.504 175.810 176.300 0.023 0.000 0.965 156 R CA -0.132 55.985 56.100 0.029 0.000 0.865 156 R CB 0.775 31.110 30.300 0.057 0.000 1.174 156 R HN 0.930 nan 8.270 nan 0.000 0.455 157 N N 1.919 120.618 118.700 -0.001 0.000 2.738 157 N HA -0.172 4.568 4.740 0.000 0.000 0.249 157 N C -1.389 174.130 175.510 0.014 0.000 1.047 157 N CA 0.347 53.402 53.050 0.008 0.000 0.707 157 N CB -0.119 38.375 38.487 0.012 0.000 0.937 157 N HN 0.177 nan 8.380 nan 0.000 0.545 158 V N 0.736 120.656 119.914 0.009 0.000 2.483 158 V HA 0.632 4.752 4.120 0.000 0.000 0.295 158 V C 0.645 176.728 176.094 -0.019 0.000 1.035 158 V CA -0.088 62.210 62.300 -0.002 0.000 0.896 158 V CB 1.780 33.604 31.823 0.002 0.000 0.986 158 V HN 0.334 nan 8.190 nan 0.000 0.447 159 T N 0.664 115.188 114.554 -0.050 0.000 2.893 159 T HA 0.552 4.902 4.350 0.000 0.000 0.291 159 T C -0.386 174.215 174.700 -0.165 0.000 1.028 159 T CA -0.719 61.336 62.100 -0.076 0.000 0.995 159 T CB 1.479 70.309 68.868 -0.062 0.000 1.051 159 T HN 0.617 nan 8.240 nan 0.000 0.470 160 N N 0.073 118.684 118.700 -0.149 0.000 2.643 160 N HA -0.059 4.681 4.740 0.000 0.000 0.267 160 N C -0.618 174.794 175.510 -0.164 0.000 1.158 160 N CA 0.893 53.804 53.050 -0.233 0.000 0.684 160 N CB -1.440 36.671 38.487 -0.626 0.000 0.879 160 N HN 1.280 nan 8.380 nan 0.000 0.553 161 A N 0.274 123.078 122.820 -0.028 0.000 2.498 161 A HA 0.778 5.099 4.320 0.000 0.000 0.298 161 A C -1.498 176.193 177.584 0.178 0.000 1.075 161 A CA -0.608 51.455 52.037 0.044 0.000 0.714 161 A CB 1.726 20.738 19.000 0.019 0.000 1.299 161 A HN 0.319 nan 8.150 nan 0.000 0.407 162 W N 2.611 123.884 121.300 -0.044 0.000 2.756 162 W HA 0.663 5.323 4.660 -0.000 0.000 0.333 162 W C -2.041 174.459 176.519 -0.032 0.000 1.025 162 W CA -1.387 55.942 57.345 -0.027 0.000 1.246 162 W CB 1.019 30.461 29.460 -0.031 0.000 1.358 162 W HN 0.500 nan 8.180 nan 0.000 0.444 163 I N 5.984 126.618 120.570 0.107 0.000 2.330 163 I HA 0.202 4.372 4.170 0.000 0.000 0.286 163 I C -0.605 175.395 176.117 -0.196 0.000 1.025 163 I CA -0.244 61.002 61.300 -0.091 0.000 1.197 163 I CB 1.211 39.206 38.000 -0.009 0.000 1.358 163 I HN 0.271 nan 8.210 nan 0.000 0.467 164 D N 4.576 124.742 120.400 -0.390 0.000 2.896 164 D HA 0.316 4.956 4.640 0.000 0.000 0.241 164 D C 0.108 176.256 176.300 -0.252 0.000 1.188 164 D CA -0.143 53.630 54.000 -0.378 0.000 0.879 164 D CB 0.859 41.163 40.800 -0.828 0.000 1.553 164 D HN 0.453 nan 8.370 nan 0.000 0.515 165 H N 1.739 120.651 119.070 -0.263 0.000 2.791 165 H HA -0.177 4.379 4.556 0.000 0.000 0.302 165 H C -0.617 174.445 175.328 -0.444 0.000 1.198 165 H CA 0.695 56.542 56.048 -0.336 0.000 1.145 165 H CB -1.128 28.388 29.762 -0.410 0.000 1.385 165 H HN 0.472 nan 8.280 nan 0.000 0.409 166 N N 0.124 118.623 118.700 -0.336 0.000 2.489 166 N HA 0.239 4.980 4.740 0.000 0.000 0.284 166 N C 0.014 175.303 175.510 -0.367 0.000 1.158 166 N CA -0.390 52.434 53.050 -0.377 0.000 0.965 166 N CB 1.382 39.654 38.487 -0.358 0.000 1.195 166 N HN 0.010 nan 8.380 nan 0.000 0.506 167 S N 1.216 116.708 115.700 -0.346 0.000 2.448 167 S HA 0.467 4.937 4.470 0.000 0.000 0.320 167 S C -0.231 174.248 174.600 -0.202 0.000 1.071 167 S CA -0.635 57.455 58.200 -0.184 0.000 1.113 167 S CB 0.102 63.252 63.200 -0.085 0.000 0.972 167 S HN 0.261 nan 8.310 nan 0.000 0.465 168 L N 3.632 124.655 121.223 -0.333 0.000 2.349 168 L HA 0.711 5.051 4.340 0.000 0.000 0.278 168 L C -0.077 176.482 176.870 -0.519 0.000 0.996 168 L CA -0.395 54.223 54.840 -0.370 0.000 0.825 168 L CB 1.636 43.465 42.059 -0.383 0.000 1.243 168 L HN 0.702 nan 8.230 nan 0.000 0.412 169 S N -0.036 115.367 115.700 -0.496 0.000 2.588 169 S HA 0.453 4.923 4.470 0.000 0.000 0.269 169 S C -0.623 173.838 174.600 -0.232 0.000 1.157 169 S CA -0.824 56.993 58.200 -0.638 0.000 0.824 169 S CB 1.878 64.203 63.200 -1.458 0.000 1.126 169 S HN 0.699 nan 8.310 nan 0.000 0.464 170 D N -0.109 120.261 120.400 -0.049 0.000 2.735 170 D HA -0.153 4.487 4.640 0.000 0.000 0.235 170 D C -0.324 176.074 176.300 0.163 0.000 1.175 170 D CA 0.639 54.695 54.000 0.093 0.000 0.683 170 D CB -1.637 39.156 40.800 -0.011 0.000 1.008 170 D HN 0.764 nan 8.370 nan 0.000 0.416 171 C N 0.205 119.695 119.300 0.317 0.000 2.407 171 C HA 0.631 5.091 4.460 0.000 0.000 0.366 171 C C 2.249 177.387 174.990 0.248 0.000 1.213 171 C CA 0.065 59.202 59.018 0.198 0.000 2.011 171 C CB 1.420 29.199 27.740 0.065 0.000 2.306 171 C HN 0.596 nan 8.230 nan 0.000 0.527 172 S N 0.110 115.903 115.700 0.154 0.000 2.406 172 S HA -0.066 4.404 4.470 0.000 0.000 0.228 172 S C 0.532 175.212 174.600 0.133 0.000 1.020 172 S CA 1.352 59.623 58.200 0.119 0.000 0.965 172 S CB -0.138 63.112 63.200 0.084 0.000 0.798 172 S HN 0.831 nan 8.310 nan 0.000 0.488 173 D N 0.842 121.346 120.400 0.174 0.000 3.066 173 D HA 0.369 5.009 4.640 0.000 0.000 0.225 173 D C 0.781 177.237 176.300 0.260 0.000 1.397 173 D CA 0.340 54.436 54.000 0.160 0.000 1.344 173 D CB -0.273 40.598 40.800 0.118 0.000 0.934 173 D HN 0.432 nan 8.370 nan 0.000 0.202 174 G N -0.048 108.857 108.800 0.175 0.000 2.552 174 G HA2 0.511 4.471 3.960 0.000 0.000 0.324 174 G HA3 0.511 4.471 3.960 0.000 0.000 0.324 174 G C 0.540 175.407 174.900 -0.054 0.000 1.217 174 G CA -0.401 44.791 45.100 0.152 0.000 0.989 174 G HN 0.112 nan 8.290 nan 0.000 0.490 175 L N -0.799 120.324 121.223 -0.166 0.000 2.200 175 L HA 0.408 4.748 4.340 0.000 0.000 0.200 175 L C 0.431 177.271 176.870 -0.050 0.000 1.072 175 L CA 0.767 55.493 54.840 -0.189 0.000 0.787 175 L CB 0.012 41.981 42.059 -0.149 0.000 0.957 175 L HN 0.231 nan 8.230 nan 0.000 0.459 176 I N -0.383 120.190 120.570 0.006 0.000 2.499 176 I HA 0.219 4.390 4.170 0.000 0.000 0.288 176 I C -1.425 174.691 176.117 -0.001 0.000 1.048 176 I CA -0.461 60.846 61.300 0.012 0.000 1.062 176 I CB 2.383 40.438 38.000 0.092 0.000 1.238 176 I HN -0.084 nan 8.210 nan 0.000 0.426 177 D N 5.285 125.674 120.400 -0.018 0.000 2.408 177 D HA 0.552 5.192 4.640 0.000 0.000 0.243 177 D C -1.289 175.029 176.300 0.031 0.000 1.075 177 D CA -0.212 53.802 54.000 0.023 0.000 0.832 177 D CB 1.936 42.765 40.800 0.049 0.000 1.162 177 D HN 0.083 nan 8.370 nan 0.000 0.515 178 V N 3.742 123.687 119.914 0.051 0.000 2.407 178 V HA 0.650 4.770 4.120 0.000 0.000 0.291 178 V C 0.200 176.334 176.094 0.066 0.000 1.018 178 V CA -0.460 61.868 62.300 0.046 0.000 0.842 178 V CB 1.321 33.170 31.823 0.042 0.000 0.996 178 V HN 0.791 nan 8.190 nan 0.000 0.426 179 T N 1.492 116.073 114.554 0.045 0.000 2.787 179 T HA 0.657 5.007 4.350 0.000 0.000 0.297 179 T C -0.391 174.266 174.700 -0.073 0.000 1.221 179 T CA -0.955 61.155 62.100 0.016 0.000 1.006 179 T CB 1.501 70.382 68.868 0.021 0.000 1.328 179 T HN 1.223 nan 8.240 nan 0.000 0.509 180 L N 0.738 121.819 121.223 -0.236 0.000 3.746 180 L HA 0.052 4.392 4.340 0.000 0.000 0.542 180 L C 1.139 177.944 176.870 -0.108 0.000 1.268 180 L CA 2.199 56.783 54.840 -0.427 0.000 0.818 180 L CB -1.347 40.525 42.059 -0.312 0.000 1.472 180 L HN 2.240 nan 8.230 nan 0.000 0.843 181 G N 0.376 109.220 108.800 0.073 0.000 2.148 181 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 181 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 181 G C 0.510 175.439 174.900 0.048 0.000 0.981 181 G CA 0.385 45.557 45.100 0.121 0.000 0.670 181 G HN 0.983 nan 8.290 nan 0.000 0.528 182 S N -0.266 115.451 115.700 0.028 0.000 2.564 182 S HA 0.676 5.146 4.470 0.000 0.000 0.278 182 S C 0.380 174.985 174.600 0.009 0.000 1.333 182 S CA 0.798 59.008 58.200 0.015 0.000 1.048 182 S CB 1.866 65.075 63.200 0.016 0.000 0.900 182 S HN 0.945 nan 8.310 nan 0.000 0.505 183 T N 0.145 114.696 114.554 -0.004 0.000 2.749 183 T HA 0.539 4.889 4.350 0.000 0.000 0.310 183 T C -0.150 174.542 174.700 -0.012 0.000 1.496 183 T CA 0.334 62.418 62.100 -0.025 0.000 1.006 183 T CB 0.713 69.551 68.868 -0.050 0.000 1.457 183 T HN 1.430 nan 8.240 nan 0.000 0.497 184 G N 1.642 110.440 108.800 -0.003 0.000 2.324 184 G HA2 -0.139 3.821 3.960 0.000 0.000 0.292 184 G HA3 -0.139 3.821 3.960 0.000 0.000 0.292 184 G C -0.335 174.618 174.900 0.089 0.000 1.079 184 G CA 0.427 45.569 45.100 0.070 0.000 1.026 184 G HN 0.811 nan 8.290 nan 0.000 0.506 185 I N 0.028 120.684 120.570 0.144 0.000 2.545 185 I HA 0.525 4.695 4.170 0.000 0.000 0.292 185 I C 0.112 176.346 176.117 0.195 0.000 1.040 185 I CA -0.767 60.617 61.300 0.139 0.000 1.068 185 I CB 2.544 40.609 38.000 0.107 0.000 1.251 185 I HN 0.091 nan 8.210 nan 0.000 0.424 186 T N 6.492 121.151 114.554 0.176 0.000 2.829 186 T HA 0.631 4.981 4.350 0.000 0.000 0.280 186 T C -0.394 174.482 174.700 0.293 0.000 0.999 186 T CA -0.316 61.896 62.100 0.187 0.000 0.983 186 T CB 1.225 70.100 68.868 0.012 0.000 0.968 186 T HN 0.255 nan 8.240 nan 0.000 0.446 187 I N 3.688 124.397 120.570 0.233 0.000 2.420 187 I HA 0.414 4.584 4.170 0.000 0.000 0.282 187 I C 0.010 176.239 176.117 0.187 0.000 1.019 187 I CA -0.410 61.022 61.300 0.220 0.000 1.130 187 I CB 1.163 39.291 38.000 0.214 0.000 1.262 187 I HN 0.647 nan 8.210 nan 0.000 0.454 188 S N 3.893 119.697 115.700 0.174 0.000 2.569 188 S HA 0.507 4.977 4.470 0.000 0.000 0.280 188 S C 0.116 174.700 174.600 -0.027 0.000 1.111 188 S CA -0.781 57.507 58.200 0.146 0.000 0.887 188 S CB 1.911 65.310 63.200 0.333 0.000 1.095 188 S HN 0.656 nan 8.310 nan 0.000 0.476 189 N N 0.315 118.970 118.700 -0.074 0.000 2.753 189 N HA -0.169 4.571 4.740 0.000 0.000 0.251 189 N C -0.826 174.447 175.510 -0.394 0.000 1.097 189 N CA 1.139 53.978 53.050 -0.353 0.000 0.786 189 N CB -1.830 36.110 38.487 -0.911 0.000 1.137 189 N HN 0.831 nan 8.380 nan 0.000 0.566 190 N N -0.080 118.433 118.700 -0.312 0.000 2.493 190 N HA 0.205 4.946 4.740 0.000 0.000 0.275 190 N C -0.071 175.195 175.510 -0.407 0.000 1.186 190 N CA -0.329 52.450 53.050 -0.452 0.000 0.978 190 N CB 0.996 39.026 38.487 -0.761 0.000 1.184 190 N HN 0.228 nan 8.380 nan 0.000 0.487 191 H N 1.200 119.968 119.070 -0.502 0.000 2.595 191 H HA 0.297 4.854 4.556 0.000 0.000 0.313 191 H C -1.187 173.997 175.328 -0.240 0.000 1.023 191 H CA -0.797 55.092 56.048 -0.265 0.000 1.218 191 H CB 0.376 30.075 29.762 -0.104 0.000 1.403 191 H HN 0.377 nan 8.280 nan 0.000 0.477 192 F N 6.863 126.844 119.950 0.052 0.000 2.415 192 F HA 0.311 4.838 4.527 0.000 0.000 0.348 192 F C -0.508 175.352 175.800 0.099 0.000 1.119 192 F CA -0.693 57.300 58.000 -0.010 0.000 1.069 192 F CB 0.742 39.771 39.000 0.050 0.000 1.124 192 F HN 0.428 nan 8.300 nan 0.000 0.472 193 F N 0.057 119.987 119.950 -0.033 0.000 2.713 193 F HA 0.498 5.025 4.527 0.000 0.000 0.311 193 F C -0.451 175.357 175.800 0.013 0.000 1.141 193 F CA -1.940 56.034 58.000 -0.043 0.000 0.939 193 F CB 0.825 39.670 39.000 -0.258 0.000 1.325 193 F HN 0.287 nan 8.300 nan 0.000 0.453 194 N N 1.615 120.411 118.700 0.161 0.000 2.688 194 N HA -0.245 4.495 4.740 0.000 0.000 0.258 194 N C -1.198 174.293 175.510 -0.033 0.000 1.016 194 N CA 1.456 54.529 53.050 0.038 0.000 0.747 194 N CB -1.377 37.151 38.487 0.069 0.000 0.895 194 N HN 1.012 nan 8.380 nan 0.000 0.543 195 H N -0.881 118.091 119.070 -0.163 0.000 3.123 195 H HA 0.131 4.687 4.556 0.000 0.000 0.346 195 H C 0.482 175.699 175.328 -0.184 0.000 1.138 195 H CA -0.431 55.521 56.048 -0.160 0.000 1.273 195 H CB 1.024 30.739 29.762 -0.079 0.000 1.926 195 H HN 0.171 nan 8.280 nan 0.000 0.524 196 H N 3.475 122.240 119.070 -0.507 0.000 2.266 196 H HA 0.044 4.600 4.556 0.000 0.000 0.308 196 H C 0.080 175.337 175.328 -0.118 0.000 1.057 196 H CA 0.580 56.484 56.048 -0.239 0.000 1.330 196 H CB 0.522 30.151 29.762 -0.222 0.000 1.400 196 H HN 0.280 nan 8.280 nan 0.000 0.503 197 K N 2.133 122.535 120.400 0.003 0.000 2.206 197 K HA 0.187 4.507 4.320 0.000 0.000 0.268 197 K C 0.800 177.576 176.600 0.293 0.000 1.111 197 K CA -0.307 56.061 56.287 0.136 0.000 0.955 197 K CB 1.760 34.322 32.500 0.103 0.000 1.406 197 K HN -0.028 nan 8.250 nan 0.000 0.427 198 V N 2.565 122.577 119.914 0.163 0.000 2.273 198 V HA -0.019 4.101 4.120 0.000 0.000 0.242 198 V C 0.833 176.909 176.094 -0.030 0.000 1.035 198 V CA 1.000 63.351 62.300 0.086 0.000 1.013 198 V CB -0.068 31.738 31.823 -0.028 0.000 0.652 198 V HN 0.719 nan 8.190 nan 0.000 0.452 199 M N 0.405 119.960 119.600 -0.075 0.000 2.224 199 M HA 0.497 4.977 4.480 0.000 0.000 0.281 199 M C -2.390 173.881 176.300 -0.048 0.000 1.025 199 M CA -0.647 54.609 55.300 -0.073 0.000 0.954 199 M CB 1.976 34.492 32.600 -0.139 0.000 1.639 199 M HN 0.170 nan 8.290 nan 0.000 0.461 200 L N 6.500 127.707 121.223 -0.027 0.000 2.294 200 L HA 0.565 4.905 4.340 0.000 0.000 0.283 200 L C -1.516 175.347 176.870 -0.011 0.000 1.015 200 L CA -0.186 54.632 54.840 -0.038 0.000 0.831 200 L CB 1.423 43.434 42.059 -0.080 0.000 1.217 200 L HN 0.722 nan 8.230 nan 0.000 0.420 201 L N 5.577 126.794 121.223 -0.009 0.000 2.313 201 L HA 0.736 5.077 4.340 0.000 0.000 0.273 201 L C 0.335 177.224 176.870 0.032 0.000 1.028 201 L CA -0.685 54.165 54.840 0.017 0.000 0.871 201 L CB 0.887 42.953 42.059 0.013 0.000 1.242 201 L HN 0.790 nan 8.230 nan 0.000 0.434 202 G N 0.683 109.522 108.800 0.066 0.000 3.421 202 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 202 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 202 G C -0.346 174.617 174.900 0.106 0.000 1.056 202 G CA -0.461 44.711 45.100 0.121 0.000 0.891 202 G HN 0.770 nan 8.290 nan 0.000 0.514 203 H N 1.388 120.499 119.070 0.069 0.000 2.451 203 H HA 0.273 4.829 4.556 0.000 0.000 0.294 203 H C 0.986 176.364 175.328 0.083 0.000 1.028 203 H CA 1.875 57.955 56.048 0.055 0.000 1.349 203 H CB 0.614 30.386 29.762 0.016 0.000 1.444 203 H HN 0.759 nan 8.280 nan 0.000 0.538 204 D N -1.294 119.273 120.400 0.279 0.000 2.547 204 D HA 0.095 4.735 4.640 0.000 0.000 0.231 204 D C -0.121 176.351 176.300 0.287 0.000 1.099 204 D CA -0.614 53.529 54.000 0.239 0.000 0.901 204 D CB 1.089 42.026 40.800 0.228 0.000 1.478 204 D HN 0.171 nan 8.370 nan 0.000 0.471 205 D N -1.449 119.077 120.400 0.211 0.000 2.363 205 D HA -0.121 4.519 4.640 0.000 0.000 0.220 205 D C 1.543 178.043 176.300 0.333 0.000 0.994 205 D CA 0.912 55.045 54.000 0.220 0.000 0.890 205 D CB -0.386 40.469 40.800 0.092 0.000 0.906 205 D HN 0.453 nan 8.370 nan 0.000 0.530 206 T N -2.725 111.988 114.554 0.265 0.000 2.937 206 T HA -0.106 4.244 4.350 0.000 0.000 0.260 206 T C 0.654 175.443 174.700 0.149 0.000 1.051 206 T CA -0.025 62.189 62.100 0.190 0.000 1.141 206 T CB -0.828 68.130 68.868 0.150 0.000 0.879 206 T HN 0.157 nan 8.240 nan 0.000 0.459 207 Y N 3.900 124.242 120.300 0.070 0.000 2.570 207 Y HA 0.220 4.770 4.550 -0.000 0.000 0.336 207 Y C 0.680 176.335 175.900 -0.408 0.000 1.284 207 Y CA -1.561 56.493 58.100 -0.076 0.000 1.761 207 Y CB -0.361 38.100 38.460 0.003 0.000 1.724 207 Y HN 0.327 nan 8.280 nan 0.000 0.455 208 D N 0.417 120.329 120.400 -0.813 0.000 2.378 208 D HA -0.152 4.488 4.640 0.000 0.000 0.227 208 D C 0.612 176.410 176.300 -0.837 0.000 1.012 208 D CA 0.423 53.650 54.000 -1.288 0.000 0.905 208 D CB 0.148 40.488 40.800 -0.766 0.000 0.895 208 D HN 0.485 nan 8.370 nan 0.000 0.532 209 D N 1.101 120.948 120.400 -0.920 0.000 2.371 209 D HA -0.074 4.566 4.640 0.000 0.000 0.221 209 D C 1.038 177.218 176.300 -0.200 0.000 0.986 209 D CA 0.378 54.024 54.000 -0.591 0.000 0.899 209 D CB -0.055 40.300 40.800 -0.742 0.000 0.902 209 D HN 0.120 nan 8.370 nan 0.000 0.530 210 D N 0.220 120.578 120.400 -0.071 0.000 2.392 210 D HA -0.059 4.581 4.640 0.000 0.000 0.228 210 D C 1.617 177.937 176.300 0.035 0.000 1.003 210 D CA 0.277 54.343 54.000 0.111 0.000 0.917 210 D CB 0.094 41.052 40.800 0.264 0.000 0.890 210 D HN 0.254 nan 8.370 nan 0.000 0.532 211 K N 0.169 120.519 120.400 -0.082 0.000 2.281 211 K HA -0.086 4.234 4.320 0.000 0.000 0.203 211 K C 1.788 178.372 176.600 -0.027 0.000 1.046 211 K CA 1.044 57.318 56.287 -0.020 0.000 0.938 211 K CB 0.067 32.528 32.500 -0.066 0.000 0.737 211 K HN 0.109 nan 8.250 nan 0.000 0.458 212 S N 0.127 115.802 115.700 -0.041 0.000 2.575 212 S HA 0.057 4.527 4.470 0.000 0.000 0.215 212 S C 0.731 175.290 174.600 -0.069 0.000 0.966 212 S CA -0.343 57.825 58.200 -0.053 0.000 0.911 212 S CB -0.201 62.973 63.200 -0.044 0.000 0.780 212 S HN 0.210 nan 8.310 nan 0.000 0.514 213 M N 2.576 122.152 119.600 -0.040 0.000 2.238 213 M HA 0.201 4.681 4.480 0.000 0.000 0.350 213 M C -1.034 175.176 176.300 -0.150 0.000 1.321 213 M CA 0.454 55.719 55.300 -0.057 0.000 1.097 213 M CB 0.246 32.850 32.600 0.006 0.000 1.713 213 M HN 0.042 nan 8.290 nan 0.000 0.455 214 K N 4.697 124.942 120.400 -0.259 0.000 2.463 214 K HA 0.649 4.969 4.320 0.000 0.000 0.255 214 K C -1.659 174.774 176.600 -0.278 0.000 0.942 214 K CA -0.811 55.138 56.287 -0.564 0.000 0.814 214 K CB 2.403 34.126 32.500 -1.295 0.000 1.122 214 K HN 0.515 nan 8.250 nan 0.000 0.425 215 V N 1.847 121.787 119.914 0.043 0.000 2.760 215 V HA 0.365 4.485 4.120 0.000 0.000 0.309 215 V C -0.578 175.823 176.094 0.511 0.000 1.077 215 V CA -0.798 61.676 62.300 0.290 0.000 0.910 215 V CB 2.368 34.283 31.823 0.154 0.000 1.008 215 V HN 0.752 nan 8.190 nan 0.000 0.424 216 T N 3.595 118.431 114.554 0.470 0.000 2.771 216 T HA 0.557 4.908 4.350 0.000 0.000 0.281 216 T C -0.461 174.360 174.700 0.202 0.000 0.982 216 T CA -0.343 61.976 62.100 0.365 0.000 0.978 216 T CB 1.434 70.477 68.868 0.292 0.000 0.930 216 T HN 0.364 nan 8.240 nan 0.000 0.447 217 V N 3.176 123.173 119.914 0.138 0.000 2.304 217 V HA 0.766 4.886 4.120 0.000 0.000 0.278 217 V C -0.031 176.056 176.094 -0.011 0.000 1.018 217 V CA -0.643 61.722 62.300 0.108 0.000 0.814 217 V CB 0.718 32.638 31.823 0.161 0.000 1.021 217 V HN 1.074 nan 8.190 nan 0.000 0.440 218 A N 3.490 126.255 122.820 -0.090 0.000 2.449 218 A HA 0.870 5.190 4.320 0.000 0.000 0.302 218 A C -0.359 177.042 177.584 -0.305 0.000 1.048 218 A CA -0.540 51.254 52.037 -0.405 0.000 0.708 218 A CB 0.742 19.321 19.000 -0.701 0.000 1.274 218 A HN 0.962 nan 8.150 nan 0.000 0.410 219 F N -1.000 118.934 119.950 -0.026 0.000 3.057 219 F HA -0.241 4.286 4.527 0.000 0.000 0.287 219 F C 0.275 175.986 175.800 -0.149 0.000 0.834 219 F CA 0.884 58.839 58.000 -0.076 0.000 1.147 219 F CB -2.408 36.545 39.000 -0.078 0.000 1.245 219 F HN 0.665 nan 8.300 nan 0.000 0.509 220 N N 0.180 118.819 118.700 -0.102 0.000 2.508 220 N HA 0.464 5.204 4.740 0.000 0.000 0.285 220 N C -0.145 175.151 175.510 -0.357 0.000 1.144 220 N CA -0.811 52.073 53.050 -0.277 0.000 0.978 220 N CB 0.578 38.785 38.487 -0.467 0.000 1.180 220 N HN 0.203 nan 8.380 nan 0.000 0.484 221 Q N 1.640 121.257 119.800 -0.306 0.000 2.368 221 Q HA 0.336 4.676 4.340 0.000 0.000 0.256 221 Q C -1.789 174.138 176.000 -0.122 0.000 0.980 221 Q CA -0.165 55.522 55.803 -0.194 0.000 0.887 221 Q CB 0.195 28.812 28.738 -0.202 0.000 1.221 221 Q HN 0.439 nan 8.270 nan 0.000 0.458 222 F N 3.889 123.847 119.950 0.013 0.000 2.313 222 F HA 0.707 5.234 4.527 0.000 0.000 0.369 222 F C 1.042 176.955 175.800 0.188 0.000 1.109 222 F CA 0.591 58.632 58.000 0.068 0.000 1.132 222 F CB 1.120 39.944 39.000 -0.293 0.000 1.291 222 F HN 0.756 nan 8.300 nan 0.000 0.496 223 G N 3.911 112.977 108.800 0.442 0.000 2.462 223 G HA2 -0.014 3.946 3.960 0.000 0.000 0.685 223 G HA3 -0.014 3.946 3.960 0.000 0.000 0.685 223 G C -3.324 171.803 174.900 0.378 0.000 1.295 223 G CA -1.482 43.837 45.100 0.366 0.000 0.941 223 G HN 0.298 nan 8.290 nan 0.000 0.554 224 P HA 0.347 nan 4.420 nan 0.000 0.274 224 P C 0.379 177.799 177.300 0.201 0.000 1.256 224 P CA 0.119 63.336 63.100 0.195 0.000 0.795 224 P CB 0.079 31.851 31.700 0.120 0.000 1.038 225 N N -2.692 116.091 118.700 0.138 0.000 2.735 225 N HA -0.168 4.572 4.740 0.000 0.000 0.248 225 N C -0.577 174.988 175.510 0.092 0.000 1.083 225 N CA 0.229 53.333 53.050 0.090 0.000 0.703 225 N CB -1.538 36.991 38.487 0.071 0.000 1.005 225 N HN 0.513 nan 8.380 nan 0.000 0.550 226 A N -0.368 122.550 122.820 0.164 0.000 2.301 226 A HA 0.702 5.023 4.320 0.000 0.000 0.298 226 A C 1.390 179.049 177.584 0.125 0.000 1.185 226 A CA 0.087 52.225 52.037 0.168 0.000 0.830 226 A CB 0.959 20.128 19.000 0.281 0.000 1.112 226 A HN 0.310 nan 8.150 nan 0.000 0.508 227 G N 0.882 109.714 108.800 0.054 0.000 2.439 227 G HA2 0.339 4.299 3.960 0.000 0.000 0.212 227 G HA3 0.339 4.299 3.960 0.000 0.000 0.212 227 G C 0.552 175.447 174.900 -0.010 0.000 1.199 227 G CA 1.266 46.398 45.100 0.054 0.000 0.807 227 G HN 1.060 nan 8.290 nan 0.000 0.537 228 Q N -2.510 117.213 119.800 -0.128 0.000 2.854 228 Q HA 0.310 4.650 4.340 0.000 0.000 0.328 228 Q C -1.110 174.649 176.000 -0.402 0.000 0.808 228 Q CA -0.816 54.702 55.803 -0.475 0.000 0.817 228 Q CB 0.510 28.803 28.738 -0.740 0.000 1.377 228 Q HN 0.334 nan 8.270 nan 0.000 0.497 229 R N -0.130 120.044 120.500 -0.542 0.000 3.144 229 R HA -0.120 4.220 4.340 0.000 0.000 0.255 229 R C -0.635 175.525 176.300 -0.234 0.000 0.949 229 R CA 1.084 57.070 56.100 -0.190 0.000 0.649 229 R CB -1.919 28.335 30.300 -0.076 0.000 1.229 229 R HN 0.644 nan 8.270 nan 0.000 0.440 230 M N 0.592 120.003 119.600 -0.315 0.000 3.124 230 M HA 0.249 4.729 4.480 0.000 0.000 0.298 230 M C -2.257 173.785 176.300 -0.430 0.000 1.403 230 M CA -1.364 53.599 55.300 -0.562 0.000 0.651 230 M CB 1.543 33.622 32.600 -0.869 0.000 1.412 230 M HN 0.001 nan 8.290 nan 0.000 0.477 231 P HA 0.351 nan 4.420 nan 0.000 0.284 231 P C -1.117 176.128 177.300 -0.091 0.000 1.287 231 P CA -0.681 62.327 63.100 -0.154 0.000 0.824 231 P CB 1.347 32.995 31.700 -0.086 0.000 1.180 232 R N 0.580 121.053 120.500 -0.044 0.000 2.265 232 R HA 0.655 4.995 4.340 0.000 0.000 0.328 232 R C -0.991 175.281 176.300 -0.047 0.000 0.969 232 R CA -0.459 55.642 56.100 0.001 0.000 0.832 232 R CB 0.507 30.849 30.300 0.070 0.000 1.139 232 R HN 0.604 nan 8.270 nan 0.000 0.457 233 A N 4.718 127.486 122.820 -0.086 0.000 2.356 233 A HA 0.704 5.024 4.320 0.000 0.000 0.323 233 A C -0.802 176.719 177.584 -0.104 0.000 1.119 233 A CA -0.827 51.156 52.037 -0.090 0.000 0.790 233 A CB 1.349 20.269 19.000 -0.135 0.000 1.273 233 A HN 0.801 nan 8.150 nan 0.000 0.452 234 R N 0.173 120.623 120.500 -0.083 0.000 2.686 234 R HA 0.508 4.849 4.340 0.000 0.000 0.283 234 R C -0.711 175.556 176.300 -0.056 0.000 0.978 234 R CA -0.669 55.331 56.100 -0.166 0.000 0.897 234 R CB 1.135 31.372 30.300 -0.104 0.000 1.192 234 R HN 0.821 nan 8.270 nan 0.000 0.457 235 Y N -0.607 119.622 120.300 -0.119 0.000 2.832 235 Y HA -0.393 4.157 4.550 -0.000 0.000 0.490 235 Y C 1.225 177.076 175.900 -0.083 0.000 1.101 235 Y CA 2.038 60.080 58.100 -0.097 0.000 2.919 235 Y CB -1.626 36.812 38.460 -0.037 0.000 0.865 235 Y HN 0.838 nan 8.280 nan 0.000 0.549 236 G N -0.895 107.964 108.800 0.098 0.000 2.714 236 G HA2 0.489 4.449 3.960 0.000 0.000 0.197 236 G HA3 0.489 4.449 3.960 0.000 0.000 0.197 236 G C -1.015 173.876 174.900 -0.015 0.000 1.449 236 G CA 0.127 45.245 45.100 0.028 0.000 1.065 236 G HN 0.316 nan 8.290 nan 0.000 0.575 237 L N -0.259 120.940 121.223 -0.040 0.000 2.356 237 L HA 0.708 5.048 4.340 0.000 0.000 0.277 237 L C -0.905 175.979 176.870 0.022 0.000 0.996 237 L CA -0.758 54.067 54.840 -0.024 0.000 0.822 237 L CB 2.101 44.125 42.059 -0.058 0.000 1.256 237 L HN 0.221 nan 8.230 nan 0.000 0.413 238 V N 4.454 124.403 119.914 0.058 0.000 2.531 238 V HA 0.362 4.482 4.120 0.000 0.000 0.301 238 V C -0.548 175.672 176.094 0.210 0.000 1.034 238 V CA -0.609 61.769 62.300 0.130 0.000 0.865 238 V CB 1.417 33.267 31.823 0.045 0.000 0.995 238 V HN 0.823 nan 8.190 nan 0.000 0.424 239 H N 4.115 123.300 119.070 0.192 0.000 2.640 239 H HA 0.550 5.106 4.556 0.000 0.000 0.297 239 H C -1.252 174.160 175.328 0.140 0.000 1.073 239 H CA -0.540 55.592 56.048 0.141 0.000 1.305 239 H CB 1.555 31.404 29.762 0.144 0.000 1.404 239 H HN 0.486 nan 8.280 nan 0.000 0.459 240 V N 5.327 125.232 119.914 -0.015 0.000 2.294 240 V HA 0.434 4.554 4.120 0.000 0.000 0.272 240 V C -0.041 175.950 176.094 -0.172 0.000 1.027 240 V CA -0.460 61.818 62.300 -0.036 0.000 0.823 240 V CB 0.536 32.419 31.823 0.101 0.000 1.030 240 V HN 0.831 nan 8.190 nan 0.000 0.457 241 A N 3.918 126.556 122.820 -0.303 0.000 2.356 241 A HA 0.728 5.048 4.320 0.000 0.000 0.310 241 A C 0.475 177.879 177.584 -0.300 0.000 1.075 241 A CA -0.605 51.229 52.037 -0.338 0.000 0.746 241 A CB 0.657 19.351 19.000 -0.510 0.000 1.221 241 A HN 0.722 nan 8.150 nan 0.000 0.443 242 N N 0.672 119.267 118.700 -0.175 0.000 2.727 242 N HA -0.172 4.568 4.740 0.000 0.000 0.249 242 N C -0.621 174.839 175.510 -0.084 0.000 1.048 242 N CA 1.575 54.566 53.050 -0.099 0.000 0.714 242 N CB -1.282 37.200 38.487 -0.009 0.000 0.959 242 N HN 0.862 nan 8.380 nan 0.000 0.544 243 N N 0.113 118.774 118.700 -0.065 0.000 2.472 243 N HA 0.417 5.157 4.740 0.000 0.000 0.289 243 N C -0.237 175.245 175.510 -0.046 0.000 1.156 243 N CA -0.675 52.347 53.050 -0.047 0.000 0.940 243 N CB 0.783 39.292 38.487 0.037 0.000 1.200 243 N HN 0.148 nan 8.380 nan 0.000 0.511 244 N N 0.457 119.105 118.700 -0.087 0.000 2.417 244 N HA 0.307 5.047 4.740 0.000 0.000 0.274 244 N C -1.927 173.604 175.510 0.034 0.000 0.987 244 N CA -0.430 52.617 53.050 -0.005 0.000 0.912 244 N CB 0.440 38.919 38.487 -0.013 0.000 1.177 244 N HN 0.410 nan 8.380 nan 0.000 0.490 245 Y N 1.310 121.709 120.300 0.164 0.000 2.328 245 Y HA 0.326 4.876 4.550 0.000 0.000 0.336 245 Y C 0.310 176.388 175.900 0.298 0.000 0.960 245 Y CA -0.821 57.481 58.100 0.337 0.000 1.134 245 Y CB 1.054 39.802 38.460 0.479 0.000 1.166 245 Y HN 0.396 nan 8.280 nan 0.000 0.464 246 D N 4.596 125.225 120.400 0.383 0.000 2.371 246 D HA 0.152 4.792 4.640 0.000 0.000 0.242 246 D C -2.428 174.010 176.300 0.229 0.000 1.218 246 D CA -1.369 52.779 54.000 0.246 0.000 0.945 246 D CB 0.617 41.530 40.800 0.188 0.000 1.137 246 D HN 0.214 nan 8.370 nan 0.000 0.464 247 P HA -0.026 nan 4.420 nan 0.000 0.261 247 P C -0.440 176.806 177.300 -0.090 0.000 1.183 247 P CA 0.204 63.130 63.100 -0.290 0.000 0.761 247 P CB -0.049 31.489 31.700 -0.270 0.000 0.785 248 W N 3.588 124.934 121.300 0.077 0.000 1.916 248 W HA 0.393 5.053 4.660 0.000 0.000 0.403 248 W C 1.202 177.723 176.519 0.003 0.000 1.711 248 W CA -0.439 56.927 57.345 0.035 0.000 1.879 248 W CB -0.159 29.296 29.460 -0.008 0.000 1.359 248 W HN 0.287 nan 8.180 nan 0.000 0.718 249 N N -1.156 117.705 118.700 0.268 0.000 2.510 249 N HA 0.066 4.807 4.740 0.000 0.000 0.186 249 N C 1.125 176.772 175.510 0.227 0.000 1.051 249 N CA 0.596 53.741 53.050 0.159 0.000 0.877 249 N CB 0.440 39.009 38.487 0.137 0.000 1.183 249 N HN 0.540 nan 8.380 nan 0.000 0.443 250 I N -0.930 119.801 120.570 0.269 0.000 3.518 250 I HA 0.154 4.324 4.170 0.000 0.000 0.260 250 I C -0.266 176.072 176.117 0.368 0.000 1.148 250 I CA -0.088 61.380 61.300 0.281 0.000 1.440 250 I CB 0.388 38.518 38.000 0.217 0.000 1.485 250 I HN 0.025 nan 8.210 nan 0.000 0.456 251 Y N -1.381 118.939 120.300 0.033 0.000 2.744 251 Y HA 0.809 5.359 4.550 0.000 0.000 0.330 251 Y C 0.302 175.777 175.900 -0.708 0.000 1.263 251 Y CA -0.823 57.021 58.100 -0.427 0.000 1.065 251 Y CB 0.797 39.070 38.460 -0.311 0.000 1.306 251 Y HN -0.148 nan 8.280 nan 0.000 0.459 252 A N 0.612 122.850 122.820 -0.970 0.000 1.938 252 A HA 0.486 4.806 4.320 0.000 0.000 0.207 252 A C 0.147 177.505 177.584 -0.377 0.000 1.292 252 A CA 0.530 52.087 52.037 -0.800 0.000 0.700 252 A CB -0.005 18.287 19.000 -1.180 0.000 0.947 252 A HN 0.562 nan 8.150 nan 0.000 0.476 253 I N -0.313 120.090 120.570 -0.279 0.000 2.433 253 I HA 0.614 4.784 4.170 0.000 0.000 0.292 253 I C 0.324 176.367 176.117 -0.123 0.000 1.001 253 I CA -0.420 60.766 61.300 -0.190 0.000 1.119 253 I CB 2.019 39.845 38.000 -0.291 0.000 1.289 253 I HN 0.352 nan 8.210 nan 0.000 0.438 254 G N 3.074 111.821 108.800 -0.088 0.000 2.682 254 G HA2 0.856 4.817 3.960 0.000 0.000 0.303 254 G HA3 0.856 4.817 3.960 0.000 0.000 0.303 254 G C -1.082 173.770 174.900 -0.079 0.000 1.341 254 G CA -0.411 44.590 45.100 -0.165 0.000 0.784 254 G HN 0.936 nan 8.290 nan 0.000 0.497 255 G N -1.560 107.321 108.800 0.135 0.000 2.313 255 G HA2 0.709 4.669 3.960 0.000 0.000 0.296 255 G HA3 0.709 4.669 3.960 0.000 0.000 0.296 255 G C -0.736 174.276 174.900 0.187 0.000 1.356 255 G CA 0.872 46.037 45.100 0.110 0.000 0.833 255 G HN 2.028 nan 8.290 nan 0.000 0.552 256 S N -1.895 113.773 115.700 -0.052 0.000 2.638 256 S HA 0.761 5.231 4.470 0.000 0.000 0.274 256 S C 0.268 174.572 174.600 -0.494 0.000 1.157 256 S CA 0.401 58.530 58.200 -0.118 0.000 0.826 256 S CB 1.440 64.632 63.200 -0.013 0.000 1.139 256 S HN 2.257 nan 8.310 nan 0.000 0.474 257 S N 1.492 116.911 115.700 -0.469 0.000 3.628 257 S HA -0.197 4.273 4.470 0.000 0.000 0.373 257 S C 0.350 174.387 174.600 -0.938 0.000 0.968 257 S CA 0.963 58.749 58.200 -0.690 0.000 1.215 257 S CB -2.426 60.115 63.200 -1.099 0.000 0.912 257 S HN 1.329 nan 8.310 nan 0.000 0.495 258 N N -1.076 116.710 118.700 -1.523 0.000 2.696 258 N HA -0.169 4.571 4.740 0.000 0.000 0.256 258 N C -1.948 173.155 175.510 -0.679 0.000 1.031 258 N CA 0.520 52.652 53.050 -1.530 0.000 0.730 258 N CB -0.224 37.869 38.487 -0.657 0.000 0.894 258 N HN 0.423 nan 8.380 nan 0.000 0.544 259 P HA 0.160 nan 4.420 nan 0.000 0.276 259 P C -0.652 176.660 177.300 0.021 0.000 1.244 259 P CA 0.002 62.998 63.100 -0.173 0.000 0.801 259 P CB 1.047 32.640 31.700 -0.179 0.000 1.006 260 T N 2.902 117.460 114.554 0.007 0.000 2.733 260 T HA 0.473 4.823 4.350 0.000 0.000 0.294 260 T C 0.274 174.950 174.700 -0.041 0.000 0.956 260 T CA -0.118 62.022 62.100 0.067 0.000 0.987 260 T CB -0.287 68.617 68.868 0.061 0.000 0.920 260 T HN 0.222 nan 8.240 nan 0.000 0.470 261 I N 4.620 125.121 120.570 -0.115 0.000 2.410 261 I HA 0.346 4.516 4.170 0.000 0.000 0.286 261 I C -0.473 175.655 176.117 0.018 0.000 1.009 261 I CA -0.701 60.482 61.300 -0.195 0.000 1.111 261 I CB 1.453 39.056 38.000 -0.661 0.000 1.262 261 I HN 0.371 nan 8.210 nan 0.000 0.443 262 L N 5.574 126.847 121.223 0.083 0.000 2.297 262 L HA 0.352 4.692 4.340 0.000 0.000 0.277 262 L C 0.340 177.312 176.870 0.171 0.000 1.040 262 L CA -0.215 54.706 54.840 0.135 0.000 0.867 262 L CB 1.146 43.279 42.059 0.123 0.000 1.244 262 L HN 0.541 nan 8.230 nan 0.000 0.433 263 S N 3.470 119.219 115.700 0.082 0.000 2.465 263 S HA 0.298 4.768 4.470 0.000 0.000 0.279 263 S C -0.421 174.176 174.600 -0.004 0.000 1.201 263 S CA -0.329 57.901 58.200 0.050 0.000 1.053 263 S CB 0.650 63.865 63.200 0.025 0.000 0.953 263 S HN 0.669 nan 8.310 nan 0.000 0.488 264 E N 3.305 123.510 120.200 0.009 0.000 2.260 264 E HA 0.496 4.846 4.350 0.000 0.000 0.266 264 E C 0.380 176.953 176.600 -0.044 0.000 0.887 264 E CA -0.227 56.174 56.400 0.001 0.000 0.777 264 E CB 0.936 30.694 29.700 0.097 0.000 1.205 264 E HN 0.982 nan 8.360 nan 0.000 0.414 265 G N 3.646 112.414 108.800 -0.054 0.000 2.198 265 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 265 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 265 G C -0.160 174.667 174.900 -0.121 0.000 1.025 265 G CA 0.253 45.313 45.100 -0.065 0.000 0.769 265 G HN 0.555 nan 8.290 nan 0.000 0.507 266 N N -0.120 118.451 118.700 -0.215 0.000 2.483 266 N HA 0.499 5.239 4.740 0.000 0.000 0.269 266 N C -0.164 175.030 175.510 -0.528 0.000 1.209 266 N CA 0.364 53.181 53.050 -0.389 0.000 0.969 266 N CB 1.540 39.632 38.487 -0.657 0.000 1.173 266 N HN 0.233 nan 8.380 nan 0.000 0.475 267 S N 0.880 116.318 115.700 -0.437 0.000 2.552 267 S HA 0.590 5.060 4.470 0.000 0.000 0.314 267 S C -1.491 172.989 174.600 -0.200 0.000 1.099 267 S CA -0.688 57.338 58.200 -0.291 0.000 1.070 267 S CB -0.228 62.921 63.200 -0.085 0.000 0.998 267 S HN 0.310 nan 8.310 nan 0.000 0.474 268 F N 2.700 122.699 119.950 0.081 0.000 2.427 268 F HA 0.388 4.915 4.527 0.000 0.000 0.348 268 F C 0.652 176.632 175.800 0.300 0.000 1.125 268 F CA -0.642 57.518 58.000 0.267 0.000 0.989 268 F CB 2.102 41.225 39.000 0.204 0.000 1.165 268 F HN 0.318 nan 8.300 nan 0.000 0.442 269 T N 3.365 118.183 114.554 0.440 0.000 2.770 269 T HA 0.627 4.977 4.350 0.000 0.000 0.297 269 T C 0.180 174.809 174.700 -0.118 0.000 0.997 269 T CA -0.542 61.664 62.100 0.178 0.000 0.949 269 T CB 0.809 69.743 68.868 0.109 0.000 0.941 269 T HN 0.699 nan 8.240 nan 0.000 0.457 270 A N 6.075 128.786 122.820 -0.181 0.000 2.386 270 A HA 0.656 4.976 4.320 0.000 0.000 0.248 270 A C -2.129 175.139 177.584 -0.527 0.000 1.082 270 A CA -1.365 50.317 52.037 -0.592 0.000 0.789 270 A CB -0.104 18.802 19.000 -0.157 0.000 1.025 270 A HN 0.454 nan 8.150 nan 0.000 0.490 271 P HA 0.181 nan 4.420 nan 0.000 0.275 271 P C 0.717 177.862 177.300 -0.258 0.000 1.270 271 P CA -0.202 62.646 63.100 -0.420 0.000 0.791 271 P CB 0.450 31.881 31.700 -0.448 0.000 1.089 272 S N -1.618 113.971 115.700 -0.185 0.000 2.428 272 S HA -0.058 4.412 4.470 0.000 0.000 0.230 272 S C 0.331 174.853 174.600 -0.130 0.000 1.014 272 S CA 0.996 59.124 58.200 -0.121 0.000 0.957 272 S CB -0.566 62.585 63.200 -0.081 0.000 0.784 272 S HN 0.515 nan 8.310 nan 0.000 0.499 273 E N 1.239 121.310 120.200 -0.214 0.000 2.384 273 E HA 0.171 4.521 4.350 0.000 0.000 0.266 273 E C 0.965 177.416 176.600 -0.249 0.000 1.012 273 E CA -0.016 56.211 56.400 -0.288 0.000 0.901 273 E CB 0.554 29.859 29.700 -0.659 0.000 0.967 273 E HN 0.023 nan 8.360 nan 0.000 0.435 274 S N 2.790 118.438 115.700 -0.088 0.000 2.365 274 S HA -0.253 4.217 4.470 0.000 0.000 0.225 274 S C 1.490 176.128 174.600 0.062 0.000 1.039 274 S CA 1.766 59.986 58.200 0.034 0.000 1.033 274 S CB -0.310 62.965 63.200 0.124 0.000 0.887 274 S HN 0.673 nan 8.310 nan 0.000 0.447 275 Y N -0.086 120.257 120.300 0.070 0.000 2.502 275 Y HA 0.492 5.043 4.550 0.000 0.000 0.295 275 Y C 1.277 177.237 175.900 0.100 0.000 1.193 275 Y CA -0.151 57.997 58.100 0.080 0.000 1.295 275 Y CB -0.317 38.179 38.460 0.061 0.000 1.059 275 Y HN 0.127 nan 8.280 nan 0.000 0.514 276 K N 0.020 120.298 120.400 -0.204 0.000 2.447 276 K HA 0.164 4.484 4.320 0.000 0.000 0.205 276 K C 1.115 177.792 176.600 0.127 0.000 1.059 276 K CA -0.206 56.067 56.287 -0.024 0.000 1.065 276 K CB 0.426 32.802 32.500 -0.205 0.000 0.885 276 K HN 0.006 nan 8.250 nan 0.000 0.545 277 K N 1.466 121.896 120.400 0.050 0.000 2.217 277 K HA -0.051 4.269 4.320 0.000 0.000 0.202 277 K C 0.554 177.049 176.600 -0.176 0.000 1.051 277 K CA 0.660 56.972 56.287 0.042 0.000 0.952 277 K CB 0.110 32.701 32.500 0.151 0.000 0.736 277 K HN 0.291 nan 8.250 nan 0.000 0.453 278 E N 1.238 121.220 120.200 -0.364 0.000 2.290 278 E HA 0.016 4.367 4.350 0.000 0.000 0.277 278 E C 0.844 177.182 176.600 -0.437 0.000 1.035 278 E CA -0.307 55.643 56.400 -0.750 0.000 0.873 278 E CB 0.978 30.400 29.700 -0.464 0.000 1.029 278 E HN -0.230 nan 8.360 nan 0.000 0.419 279 V N 3.579 123.127 119.914 -0.611 0.000 2.379 279 V HA -0.143 3.978 4.120 0.000 0.000 0.245 279 V C 1.063 176.698 176.094 -0.765 0.000 1.044 279 V CA 1.892 63.643 62.300 -0.916 0.000 1.036 279 V CB -0.334 30.865 31.823 -1.040 0.000 0.664 279 V HN 0.812 nan 8.190 nan 0.000 0.453 280 T N -0.388 113.787 114.554 -0.631 0.000 2.909 280 T HA 0.527 4.877 4.350 0.000 0.000 0.289 280 T C -0.478 174.051 174.700 -0.285 0.000 1.005 280 T CA -0.597 61.227 62.100 -0.460 0.000 1.084 280 T CB 2.011 70.585 68.868 -0.490 0.000 0.975 280 T HN 0.282 nan 8.240 nan 0.000 0.509 281 K N 1.277 121.538 120.400 -0.232 0.000 2.615 281 K HA 0.421 4.741 4.320 0.000 0.000 0.249 281 K C -1.118 175.411 176.600 -0.118 0.000 0.977 281 K CA -0.678 55.414 56.287 -0.326 0.000 0.833 281 K CB 1.416 33.441 32.500 -0.792 0.000 1.208 281 K HN 0.518 nan 8.250 nan 0.000 0.443 282 R N 3.376 123.792 120.500 -0.139 0.000 2.297 282 R HA 0.460 4.801 4.340 0.000 0.000 0.308 282 R C -0.533 175.729 176.300 -0.064 0.000 1.029 282 R CA -0.178 55.869 56.100 -0.088 0.000 0.929 282 R CB 0.762 30.788 30.300 -0.457 0.000 1.046 282 R HN 0.457 nan 8.270 nan 0.000 0.461 283 I N 1.470 122.095 120.570 0.091 0.000 2.433 283 I HA 0.369 4.540 4.170 0.000 0.000 0.292 283 I C 0.799 176.980 176.117 0.107 0.000 1.001 283 I CA -0.162 61.162 61.300 0.040 0.000 1.119 283 I CB 2.193 40.203 38.000 0.017 0.000 1.289 283 I HN 0.840 nan 8.210 nan 0.000 0.438 284 G N 3.835 112.655 108.800 0.034 0.000 2.149 284 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 284 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 284 G C 0.224 175.144 174.900 0.034 0.000 1.018 284 G CA -0.501 44.627 45.100 0.047 0.000 0.728 284 G HN 0.640 nan 8.290 nan 0.000 0.508 285 c N -0.045 118.506 118.600 -0.083 0.000 2.634 285 c HA 0.270 4.840 4.570 0.000 0.000 0.417 285 c C 1.981 175.999 174.090 -0.122 0.000 1.334 285 c CA 0.743 56.947 56.329 -0.208 0.000 1.829 285 c CB 0.585 42.885 42.510 -0.351 0.000 2.665 285 c HN 0.699 nan 8.230 nan 0.000 0.614 286 E N 0.543 120.676 120.200 -0.112 0.000 2.230 286 E HA 0.009 4.359 4.350 0.000 0.000 0.192 286 E C 0.596 177.138 176.600 -0.096 0.000 0.987 286 E CA 0.806 57.165 56.400 -0.068 0.000 0.841 286 E CB 0.286 29.969 29.700 -0.030 0.000 0.783 286 E HN 0.889 nan 8.360 nan 0.000 0.481 287 S N -2.470 113.140 115.700 -0.149 0.000 2.614 287 S HA 0.134 4.604 4.470 0.000 0.000 0.280 287 S C -2.582 171.892 174.600 -0.211 0.000 1.111 287 S CA -1.135 56.976 58.200 -0.148 0.000 0.847 287 S CB 1.031 64.166 63.200 -0.107 0.000 1.079 287 S HN -0.246 nan 8.310 nan 0.000 0.452 288 P HA -0.120 nan 4.420 nan 0.000 0.216 288 P C 1.629 178.798 177.300 -0.218 0.000 1.150 288 P CA 1.921 64.887 63.100 -0.223 0.000 0.843 288 P CB -0.142 31.459 31.700 -0.165 0.000 0.787 289 S N -0.611 114.992 115.700 -0.162 0.000 2.382 289 S HA -0.105 4.365 4.470 0.000 0.000 0.228 289 S C 2.008 176.517 174.600 -0.152 0.000 1.027 289 S CA 1.328 59.448 58.200 -0.133 0.000 0.991 289 S CB -0.847 62.298 63.200 -0.092 0.000 0.823 289 S HN 0.132 nan 8.310 nan 0.000 0.469 290 A N -0.102 122.615 122.820 -0.172 0.000 1.897 290 A HA -0.028 4.292 4.320 0.000 0.000 0.215 290 A C 2.478 179.861 177.584 -0.334 0.000 1.181 290 A CA 1.310 53.247 52.037 -0.168 0.000 0.620 290 A CB -1.339 17.590 19.000 -0.119 0.000 0.821 290 A HN 0.667 nan 8.150 nan 0.000 0.443 291 c N -0.727 117.543 118.600 -0.550 0.000 2.432 291 c HA 0.190 4.760 4.570 0.000 0.000 0.282 291 c C 3.047 176.645 174.090 -0.821 0.000 1.388 291 c CA 0.477 56.141 56.329 -1.108 0.000 1.777 291 c CB -1.241 40.592 42.510 -1.127 0.000 1.882 291 c HN 0.658 nan 8.230 nan 0.000 0.520 292 A N 0.397 122.953 122.820 -0.440 0.000 2.172 292 A HA -0.145 4.175 4.320 0.000 0.000 0.216 292 A C 1.696 179.187 177.584 -0.155 0.000 1.154 292 A CA 1.385 53.259 52.037 -0.271 0.000 0.701 292 A CB -0.678 18.216 19.000 -0.178 0.000 0.789 292 A HN 0.819 nan 8.150 nan 0.000 0.465 293 N N -1.366 117.261 118.700 -0.121 0.000 2.446 293 N HA -0.037 4.703 4.740 0.000 0.000 0.179 293 N C -0.416 175.215 175.510 0.201 0.000 1.054 293 N CA -0.193 52.888 53.050 0.051 0.000 0.905 293 N CB 0.035 38.579 38.487 0.095 0.000 0.973 293 N HN 0.558 nan 8.380 nan 0.000 0.448 294 W N 1.568 122.796 121.300 -0.121 0.000 2.181 294 W HA 0.174 4.834 4.660 -0.000 0.000 0.335 294 W C -0.023 176.508 176.519 0.020 0.000 1.310 294 W CA -0.963 56.330 57.345 -0.086 0.000 1.226 294 W CB -0.033 29.231 29.460 -0.326 0.000 1.155 294 W HN -0.331 nan 8.180 nan 0.000 0.565 295 V N 4.692 124.855 119.914 0.414 0.000 2.304 295 V HA 0.117 4.237 4.120 0.000 0.000 0.262 295 V C -0.895 175.557 176.094 0.596 0.000 1.061 295 V CA -0.584 61.933 62.300 0.362 0.000 0.872 295 V CB -0.492 31.467 31.823 0.226 0.000 1.077 295 V HN 0.358 nan 8.190 nan 0.000 0.480 296 W N 5.546 126.966 121.300 0.199 0.000 2.336 296 W HA 0.607 5.267 4.660 -0.000 0.000 0.315 296 W C 0.340 177.042 176.519 0.304 0.000 1.016 296 W CA -1.232 56.271 57.345 0.264 0.000 1.318 296 W CB 0.874 30.497 29.460 0.271 0.000 1.247 296 W HN 0.342 nan 8.180 nan 0.000 0.414 297 R N 1.686 122.406 120.500 0.366 0.000 2.589 297 R HA 0.662 5.002 4.340 0.000 0.000 0.293 297 R C -0.296 175.919 176.300 -0.142 0.000 0.963 297 R CA -0.949 55.243 56.100 0.154 0.000 0.905 297 R CB 2.439 32.794 30.300 0.093 0.000 1.144 297 R HN 0.207 nan 8.270 nan 0.000 0.459 298 S N 1.152 116.668 115.700 -0.306 0.000 2.596 298 S HA 0.367 4.837 4.470 0.000 0.000 0.318 298 S C -0.970 173.545 174.600 -0.141 0.000 1.097 298 S CA -0.422 57.475 58.200 -0.505 0.000 1.080 298 S CB 1.139 63.817 63.200 -0.871 0.000 0.991 298 S HN 0.517 nan 8.310 nan 0.000 0.471 299 T N 5.123 119.630 114.554 -0.079 0.000 2.809 299 T HA 0.479 4.829 4.350 0.000 0.000 0.284 299 T C 0.016 174.717 174.700 0.002 0.000 0.992 299 T CA -0.762 61.331 62.100 -0.013 0.000 0.957 299 T CB 1.017 69.882 68.868 -0.005 0.000 0.942 299 T HN 0.798 nan 8.240 nan 0.000 0.439 300 R N 0.986 121.503 120.500 0.028 0.000 3.627 300 R HA -0.140 4.200 4.340 0.000 0.000 0.281 300 R C -0.652 175.641 176.300 -0.012 0.000 1.140 300 R CA 0.393 56.508 56.100 0.025 0.000 0.761 300 R CB -1.406 28.902 30.300 0.015 0.000 1.181 300 R HN 0.615 nan 8.270 nan 0.000 0.472 301 D N 0.120 120.506 120.400 -0.023 0.000 2.357 301 D HA 0.410 5.050 4.640 0.000 0.000 0.242 301 D C 0.418 176.546 176.300 -0.286 0.000 1.153 301 D CA 0.474 54.363 54.000 -0.186 0.000 0.918 301 D CB 0.856 41.554 40.800 -0.171 0.000 1.181 301 D HN 0.337 nan 8.370 nan 0.000 0.435 302 A N 1.262 123.826 122.820 -0.427 0.000 2.337 302 A HA 0.678 4.998 4.320 0.000 0.000 0.329 302 A C -1.224 176.096 177.584 -0.442 0.000 1.146 302 A CA -0.607 51.265 52.037 -0.274 0.000 0.800 302 A CB 0.649 19.591 19.000 -0.096 0.000 1.220 302 A HN 0.391 nan 8.150 nan 0.000 0.472 303 F N 1.294 121.377 119.950 0.221 0.000 2.518 303 F HA 0.620 5.147 4.527 0.000 0.000 0.323 303 F C -0.127 175.792 175.800 0.198 0.000 1.129 303 F CA -0.307 57.855 58.000 0.270 0.000 0.920 303 F CB 1.883 41.039 39.000 0.260 0.000 1.160 303 F HN 0.343 nan 8.300 nan 0.000 0.440 304 I N 2.251 123.027 120.570 0.342 0.000 2.646 304 I HA 0.346 4.516 4.170 0.000 0.000 0.299 304 I C 0.094 176.322 176.117 0.184 0.000 1.036 304 I CA -1.041 60.388 61.300 0.215 0.000 1.074 304 I CB 1.824 39.916 38.000 0.152 0.000 1.258 304 I HN 0.694 nan 8.210 nan 0.000 0.430 305 N N 3.588 122.363 118.700 0.126 0.000 2.735 305 N HA -0.191 4.550 4.740 0.000 0.000 0.248 305 N C 0.568 176.138 175.510 0.099 0.000 1.083 305 N CA 1.341 54.438 53.050 0.079 0.000 0.703 305 N CB -0.795 37.706 38.487 0.023 0.000 1.005 305 N HN 1.156 nan 8.380 nan 0.000 0.550 306 G N -2.804 106.089 108.800 0.155 0.000 2.175 306 G HA2 -0.049 3.911 3.960 0.000 0.000 0.244 306 G HA3 -0.049 3.911 3.960 0.000 0.000 0.244 306 G C 0.379 175.436 174.900 0.261 0.000 0.982 306 G CA 0.657 45.862 45.100 0.176 0.000 0.641 306 G HN 1.381 nan 8.290 nan 0.000 0.527 307 A N -0.096 122.900 122.820 0.295 0.000 2.483 307 A HA 0.642 4.962 4.320 0.000 0.000 0.238 307 A C 0.021 177.774 177.584 0.283 0.000 1.070 307 A CA 1.041 53.291 52.037 0.356 0.000 0.770 307 A CB 0.012 19.377 19.000 0.608 0.000 1.008 307 A HN 1.893 nan 8.150 nan 0.000 0.497 308 Y N -1.267 119.056 120.300 0.038 0.000 2.597 308 Y HA 0.691 5.241 4.550 0.000 0.000 0.340 308 Y C -1.296 174.510 175.900 -0.156 0.000 1.097 308 Y CA -1.951 55.962 58.100 -0.312 0.000 1.037 308 Y CB 1.007 39.322 38.460 -0.240 0.000 1.305 308 Y HN 0.566 nan 8.280 nan 0.000 0.463 309 F N 2.368 122.185 119.950 -0.221 0.000 2.444 309 F HA 0.703 5.231 4.527 0.000 0.000 0.342 309 F C -1.182 174.643 175.800 0.042 0.000 1.121 309 F CA -1.398 56.556 58.000 -0.078 0.000 0.997 309 F CB 1.537 40.581 39.000 0.072 0.000 1.130 309 F HN 0.456 nan 8.300 nan 0.000 0.454 310 V N 5.854 125.795 119.914 0.044 0.000 2.353 310 V HA 0.253 4.373 4.120 0.000 0.000 0.264 310 V C 0.263 176.483 176.094 0.210 0.000 1.049 310 V CA -0.271 62.102 62.300 0.120 0.000 0.896 310 V CB 0.546 32.380 31.823 0.019 0.000 1.025 310 V HN 0.842 nan 8.190 nan 0.000 0.475 311 S N 3.537 119.452 115.700 0.359 0.000 2.603 311 S HA 0.648 5.118 4.470 0.000 0.000 0.268 311 S C 0.238 174.955 174.600 0.195 0.000 1.317 311 S CA -0.459 57.981 58.200 0.400 0.000 1.012 311 S CB 1.158 64.531 63.200 0.288 0.000 0.926 311 S HN 1.003 nan 8.310 nan 0.000 0.539 312 S N 0.194 116.020 115.700 0.210 0.000 2.541 312 S HA 0.874 5.344 4.470 0.000 0.000 0.271 312 S C -0.266 174.413 174.600 0.131 0.000 1.133 312 S CA -0.289 57.960 58.200 0.082 0.000 0.876 312 S CB 1.268 64.429 63.200 -0.063 0.000 1.105 312 S HN 1.632 nan 8.310 nan 0.000 0.470 313 G N 1.545 110.393 108.800 0.080 0.000 2.707 313 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 313 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 313 G C -0.859 174.086 174.900 0.075 0.000 1.315 313 G CA -0.477 44.677 45.100 0.089 0.000 0.832 313 G HN 1.155 nan 8.290 nan 0.000 0.573 314 K N -0.304 120.132 120.400 0.061 0.000 2.090 314 K HA 0.655 4.975 4.320 0.000 0.000 0.250 314 K C 0.176 176.806 176.600 0.050 0.000 1.004 314 K CA -0.214 56.101 56.287 0.047 0.000 0.919 314 K CB 0.758 33.278 32.500 0.034 0.000 1.045 314 K HN 0.566 nan 8.250 nan 0.000 0.471 315 T N 1.267 115.845 114.554 0.039 0.000 2.907 315 T HA 0.193 4.543 4.350 0.000 0.000 0.298 315 T C -0.280 174.434 174.700 0.024 0.000 1.017 315 T CA -0.138 61.982 62.100 0.034 0.000 1.118 315 T CB 0.462 69.348 68.868 0.029 0.000 0.948 315 T HN 0.674 nan 8.240 nan 0.000 0.531 316 E N 0.907 121.117 120.200 0.017 0.000 2.401 316 E HA 0.289 4.639 4.350 0.000 0.000 0.280 316 E C -1.563 175.033 176.600 -0.007 0.000 1.039 316 E CA -0.655 55.748 56.400 0.006 0.000 0.814 316 E CB 1.535 31.240 29.700 0.009 0.000 1.275 316 E HN 0.529 nan 8.360 nan 0.000 0.448 317 E N 0.465 120.656 120.200 -0.016 0.000 2.313 317 E HA 0.219 4.570 4.350 0.000 0.000 0.276 317 E C -0.957 175.607 176.600 -0.059 0.000 1.031 317 E CA -0.114 56.268 56.400 -0.031 0.000 0.857 317 E CB 1.206 30.891 29.700 -0.026 0.000 1.040 317 E HN 0.316 nan 8.360 nan 0.000 0.408 318 T N 3.448 117.948 114.554 -0.090 0.000 2.758 318 T HA -0.028 4.322 4.350 0.000 0.000 0.281 318 T C 0.010 174.609 174.700 -0.169 0.000 0.963 318 T CA 0.654 62.653 62.100 -0.170 0.000 1.201 318 T CB -0.339 68.379 68.868 -0.249 0.000 0.906 318 T HN 0.406 nan 8.240 nan 0.000 0.528 319 N N 3.644 122.247 118.700 -0.163 0.000 2.791 319 N HA 0.341 5.081 4.740 0.000 0.000 0.265 319 N C 0.859 176.285 175.510 -0.139 0.000 1.580 319 N CA -0.180 52.796 53.050 -0.123 0.000 0.809 319 N CB 0.247 38.697 38.487 -0.062 0.000 1.178 319 N HN 0.699 nan 8.380 nan 0.000 0.499 320 I N -2.753 117.658 120.570 -0.265 0.000 4.456 320 I HA 0.406 4.576 4.170 0.000 0.000 0.329 320 I C -0.893 175.128 176.117 -0.159 0.000 1.313 320 I CA -0.172 60.986 61.300 -0.237 0.000 1.205 320 I CB 0.211 37.990 38.000 -0.368 0.000 1.179 320 I HN -0.036 nan 8.210 nan 0.000 0.419 321 Y N 3.460 123.723 120.300 -0.061 0.000 2.387 321 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 321 Y C 0.463 176.357 175.900 -0.011 0.000 1.067 321 Y CA -1.869 56.189 58.100 -0.071 0.000 1.114 321 Y CB 0.843 39.212 38.460 -0.151 0.000 1.208 321 Y HN 0.210 nan 8.280 nan 0.000 0.458 322 N N -1.153 117.669 118.700 0.203 0.000 2.418 322 N HA 0.144 4.884 4.740 0.000 0.000 0.283 322 N C 0.566 176.127 175.510 0.084 0.000 1.267 322 N CA -0.246 52.875 53.050 0.118 0.000 0.975 322 N CB 0.215 38.764 38.487 0.103 0.000 1.167 322 N HN 0.370 nan 8.380 nan 0.000 0.581 323 S N -1.142 114.592 115.700 0.056 0.000 2.447 323 S HA -0.057 4.413 4.470 0.000 0.000 0.233 323 S C 0.973 175.586 174.600 0.022 0.000 1.006 323 S CA 0.745 58.968 58.200 0.038 0.000 0.957 323 S CB -0.796 62.423 63.200 0.032 0.000 0.773 323 S HN 0.618 nan 8.310 nan 0.000 0.507 324 N N 0.520 119.233 118.700 0.021 0.000 2.463 324 N HA 0.033 4.773 4.740 0.000 0.000 0.181 324 N C 1.428 176.910 175.510 -0.046 0.000 1.078 324 N CA 0.541 53.590 53.050 -0.002 0.000 0.902 324 N CB 0.203 38.697 38.487 0.011 0.000 0.970 324 N HN 0.461 nan 8.380 nan 0.000 0.451 325 E N 0.240 120.402 120.200 -0.063 0.000 2.364 325 E HA 0.229 4.579 4.350 0.000 0.000 0.203 325 E C 0.216 176.613 176.600 -0.340 0.000 0.888 325 E CA -0.265 56.003 56.400 -0.221 0.000 0.989 325 E CB 0.446 30.026 29.700 -0.199 0.000 0.985 325 E HN 0.194 nan 8.360 nan 0.000 0.499 326 A N 1.587 124.327 122.820 -0.134 0.000 2.483 326 A HA 0.391 4.711 4.320 0.000 0.000 0.238 326 A C -0.241 177.398 177.584 0.092 0.000 1.070 326 A CA 0.203 52.209 52.037 -0.052 0.000 0.770 326 A CB -0.282 18.748 19.000 0.050 0.000 1.008 326 A HN 0.266 nan 8.150 nan 0.000 0.497 327 F N -0.833 119.071 119.950 -0.076 0.000 2.686 327 F HA 0.638 5.165 4.527 0.000 0.000 0.311 327 F C -0.604 175.248 175.800 0.087 0.000 1.128 327 F CA -1.371 56.631 58.000 0.003 0.000 0.946 327 F CB 1.328 40.332 39.000 0.007 0.000 1.336 327 F HN 0.563 nan 8.300 nan 0.000 0.457 328 K N 1.799 122.310 120.400 0.185 0.000 2.322 328 K HA 0.587 4.907 4.320 0.000 0.000 0.283 328 K C -1.419 175.262 176.600 0.136 0.000 1.042 328 K CA -0.430 55.907 56.287 0.085 0.000 0.958 328 K CB 1.000 33.569 32.500 0.115 0.000 0.984 328 K HN 0.651 nan 8.250 nan 0.000 0.473 329 V N 5.186 125.105 119.914 0.009 0.000 2.370 329 V HA 0.194 4.314 4.120 0.000 0.000 0.283 329 V C -0.017 176.119 176.094 0.071 0.000 1.023 329 V CA -0.834 61.504 62.300 0.062 0.000 0.857 329 V CB 1.337 33.141 31.823 -0.032 0.000 0.985 329 V HN 0.815 nan 8.190 nan 0.000 0.443 330 E N 2.730 122.996 120.200 0.109 0.000 2.312 330 E HA 0.207 4.557 4.350 0.000 0.000 0.259 330 E C 0.084 176.709 176.600 0.042 0.000 1.122 330 E CA -0.617 55.826 56.400 0.072 0.000 0.922 330 E CB 0.713 30.463 29.700 0.085 0.000 1.109 330 E HN 0.643 nan 8.360 nan 0.000 0.442 331 N N 0.131 118.848 118.700 0.029 0.000 2.374 331 N HA -0.065 4.675 4.740 0.000 0.000 0.241 331 N C 1.058 176.568 175.510 -0.000 0.000 1.262 331 N CA 0.542 53.600 53.050 0.014 0.000 0.880 331 N CB 0.831 39.329 38.487 0.019 0.000 1.105 331 N HN 0.536 nan 8.380 nan 0.000 0.438 332 G N 2.244 111.025 108.800 -0.031 0.000 2.470 332 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 332 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 332 G C 1.285 176.159 174.900 -0.042 0.000 1.121 332 G CA 0.802 45.859 45.100 -0.070 0.000 0.766 332 G HN 0.824 nan 8.290 nan 0.000 0.553 333 N N 1.495 120.188 118.700 -0.013 0.000 2.364 333 N HA 0.070 4.810 4.740 0.000 0.000 0.183 333 N C 1.836 177.351 175.510 0.008 0.000 1.022 333 N CA 1.294 54.346 53.050 0.003 0.000 0.883 333 N CB -0.539 37.958 38.487 0.016 0.000 0.965 333 N HN 0.264 nan 8.380 nan 0.000 0.438 334 A N -0.189 122.639 122.820 0.013 0.000 2.178 334 A HA 0.539 4.859 4.320 0.000 0.000 0.211 334 A C 2.271 179.873 177.584 0.030 0.000 1.157 334 A CA 0.664 52.715 52.037 0.024 0.000 0.780 334 A CB -0.516 18.506 19.000 0.038 0.000 0.828 334 A HN 0.407 nan 8.150 nan 0.000 0.476 335 A N 1.258 124.091 122.820 0.021 0.000 1.908 335 A HA -0.053 4.268 4.320 0.000 0.000 0.218 335 A C 0.144 177.741 177.584 0.021 0.000 1.181 335 A CA 1.872 53.927 52.037 0.030 0.000 0.627 335 A CB -1.536 17.456 19.000 -0.012 0.000 0.818 335 A HN 0.433 nan 8.150 nan 0.000 0.445 336 P HA -0.173 nan 4.420 nan 0.000 0.215 336 P C 1.538 178.833 177.300 -0.008 0.000 1.153 336 P CA 1.236 64.334 63.100 -0.004 0.000 0.853 336 P CB -0.055 31.644 31.700 -0.001 0.000 0.788 337 Q N -0.798 119.001 119.800 -0.001 0.000 2.119 337 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 337 Q C 2.170 178.163 176.000 -0.013 0.000 0.972 337 Q CA 1.181 56.978 55.803 -0.010 0.000 0.847 337 Q CB -0.882 27.852 28.738 -0.006 0.000 0.903 337 Q HN 0.343 nan 8.270 nan 0.000 0.433 338 L N 0.378 121.611 121.223 0.016 0.000 2.376 338 L HA -0.070 4.270 4.340 0.000 0.000 0.219 338 L C 1.670 178.549 176.870 0.015 0.000 1.133 338 L CA 1.404 56.257 54.840 0.021 0.000 0.816 338 L CB -0.214 41.933 42.059 0.147 0.000 0.933 338 L HN 0.213 nan 8.230 nan 0.000 0.449 339 T N -4.613 109.948 114.554 0.012 0.000 3.129 339 T HA 0.073 4.423 4.350 0.000 0.000 0.267 339 T C 1.430 176.091 174.700 -0.066 0.000 1.018 339 T CA -0.465 61.624 62.100 -0.019 0.000 0.903 339 T CB 0.046 68.896 68.868 -0.031 0.000 1.067 339 T HN 0.326 nan 8.240 nan 0.000 0.549 340 K N 1.540 121.906 120.400 -0.057 0.000 2.209 340 K HA -0.020 4.300 4.320 0.000 0.000 0.204 340 K C 1.013 177.569 176.600 -0.073 0.000 1.048 340 K CA 1.030 57.275 56.287 -0.070 0.000 0.940 340 K CB -0.302 32.165 32.500 -0.055 0.000 0.729 340 K HN 0.155 nan 8.250 nan 0.000 0.451 341 N N 1.072 119.747 118.700 -0.042 0.000 2.251 341 N HA 0.166 4.907 4.740 0.000 0.000 0.217 341 N C -0.419 175.122 175.510 0.053 0.000 1.124 341 N CA 0.124 53.176 53.050 0.004 0.000 0.843 341 N CB 0.759 39.270 38.487 0.040 0.000 1.024 341 N HN 0.306 nan 8.380 nan 0.000 0.501 342 A N 0.341 123.124 122.820 -0.062 0.000 2.507 342 A HA 0.507 4.827 4.320 0.000 0.000 0.235 342 A C 1.204 178.745 177.584 -0.072 0.000 1.070 342 A CA 0.770 52.736 52.037 -0.117 0.000 0.768 342 A CB -0.327 18.561 19.000 -0.187 0.000 1.011 342 A HN 0.432 nan 8.150 nan 0.000 0.502 343 G N -1.018 107.747 108.800 -0.057 0.000 2.631 343 G HA2 0.265 4.225 3.960 0.000 0.000 0.504 343 G HA3 0.265 4.225 3.960 0.000 0.000 0.504 343 G C 0.078 174.943 174.900 -0.057 0.000 1.306 343 G CA 0.053 45.123 45.100 -0.050 0.000 0.897 343 G HN 2.393 nan 8.290 nan 0.000 0.520 344 V N -1.528 118.252 119.914 -0.223 0.000 2.999 344 V HA 0.531 4.651 4.120 0.000 0.000 0.307 344 V C 1.290 177.234 176.094 -0.251 0.000 1.084 344 V CA -0.137 61.961 62.300 -0.336 0.000 1.155 344 V CB 1.078 32.582 31.823 -0.532 0.000 0.975 344 V HN 1.441 nan 8.190 nan 0.000 0.490 345 V N 5.087 124.783 119.914 -0.363 0.000 2.614 345 V HA 0.468 4.588 4.120 0.000 0.000 0.291 345 V C 0.843 176.838 176.094 -0.165 0.000 1.049 345 V CA 0.647 62.763 62.300 -0.307 0.000 1.038 345 V CB 0.732 32.310 31.823 -0.408 0.000 0.980 345 V HN 1.322 nan 8.190 nan 0.000 0.481 346 T N 0.000 114.519 114.554 -0.058 0.000 3.816 346 T HA 0.000 4.350 4.350 0.000 0.000 0.228 346 T CA 0.000 62.120 62.100 0.033 0.000 1.349 346 T CB 0.000 68.885 68.868 0.029 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658