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 3bsq_1_C DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GNQLHcGGVL VNERWVLTAA HcKMNEYTVH DATA SEQUENCE LGSDTLGDRR AQRIKASKSF RHPGYSTQTH VNDLMLVKLN SQARLSSMVK DATA SEQUENCE KVRLPSRcEP PGTTcTVSGW GTTTSPDVTF PSDLMcVDVK LISPQDcTKV DATA SEQUENCE YKDLLENSML cAGIPDSKKN AcNGDSGGPL VcRGTLQGLV SWGTFPcGQP DATA SEQUENCE NDPGVYTQVc KFTKWINDTM KHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 I N 5.237 125.823 120.570 0.027 0.000 2.354 17 I HA 0.374 4.538 4.170 -0.010 0.000 0.292 17 I C 0.493 176.618 176.117 0.013 0.000 0.989 17 I CA -0.141 61.169 61.300 0.017 0.000 1.188 17 I CB 1.067 39.079 38.000 0.020 0.000 1.342 17 I HN 0.734 nan 8.210 nan 0.000 0.457 18 D N 4.064 124.468 120.400 0.006 0.000 2.835 18 D HA -0.121 4.513 4.640 -0.010 0.000 0.230 18 D C 0.297 176.599 176.300 0.004 0.000 1.130 18 D CA 1.175 55.177 54.000 0.004 0.000 0.738 18 D CB -0.724 40.079 40.800 0.005 0.000 1.090 18 D HN 0.888 nan 8.370 nan 0.000 0.433 19 G N -1.100 107.700 108.800 0.000 0.000 2.971 19 G HA2 0.913 4.867 3.960 -0.010 0.000 0.235 19 G HA3 0.913 4.867 3.960 -0.010 0.000 0.235 19 G C -0.792 174.102 174.900 -0.009 0.000 1.351 19 G CA 0.094 45.191 45.100 -0.005 0.000 1.039 19 G HN 0.775 nan 8.290 nan 0.000 0.563 20 A N -0.499 122.309 122.820 -0.019 0.000 2.539 20 A HA 0.815 5.129 4.320 -0.010 0.000 0.296 20 A C -2.924 174.639 177.584 -0.036 0.000 1.073 20 A CA -1.343 50.683 52.037 -0.018 0.000 0.700 20 A CB 1.702 20.696 19.000 -0.010 0.000 1.296 20 A HN 0.405 nan 8.150 nan 0.000 0.405 21 P HA 0.102 nan 4.420 nan 0.000 0.260 21 P C 0.161 177.428 177.300 -0.054 0.000 1.207 21 P CA 0.127 63.203 63.100 -0.040 0.000 0.780 21 P CB -0.274 31.419 31.700 -0.012 0.000 0.789 22 c N 4.239 122.774 118.600 -0.109 0.000 2.502 22 c HA 0.163 4.727 4.570 -0.010 0.000 0.404 22 c C 1.388 175.445 174.090 -0.056 0.000 1.409 22 c CA 0.054 56.305 56.329 -0.130 0.000 1.648 22 c CB -1.271 41.037 42.510 -0.338 0.000 2.571 22 c HN 0.689 nan 8.230 nan 0.000 0.601 23 A N 7.257 130.079 122.820 0.003 0.000 2.524 23 A HA 0.274 4.588 4.320 -0.010 0.000 0.250 23 A C 0.592 178.186 177.584 0.017 0.000 1.078 23 A CA -0.050 51.997 52.037 0.017 0.000 0.761 23 A CB 0.213 19.232 19.000 0.031 0.000 1.012 23 A HN 0.903 nan 8.150 nan 0.000 0.500 24 R N 1.631 122.135 120.500 0.007 0.000 2.489 24 R HA -0.080 4.254 4.340 -0.010 0.000 0.287 24 R C 1.457 177.753 176.300 -0.007 0.000 0.902 24 R CA 1.295 57.398 56.100 0.004 0.000 1.136 24 R CB -0.959 29.345 30.300 0.006 0.000 0.872 24 R HN 1.831 nan 8.270 nan 0.000 0.421 25 G N 1.764 110.552 108.800 -0.019 0.000 2.269 25 G HA2 -0.373 3.581 3.960 -0.010 0.000 0.277 25 G HA3 -0.373 3.581 3.960 -0.010 0.000 0.277 25 G C 0.696 175.529 174.900 -0.111 0.000 1.008 25 G CA 1.053 46.119 45.100 -0.057 0.000 0.774 25 G HN 0.704 nan 8.290 nan 0.000 0.511 26 S N -1.381 114.271 115.700 -0.081 0.000 2.575 26 S HA 0.183 4.647 4.470 -0.010 0.000 0.215 26 S C 0.778 175.043 174.600 -0.557 0.000 0.966 26 S CA 0.335 58.431 58.200 -0.174 0.000 0.911 26 S CB 0.028 63.217 63.200 -0.020 0.000 0.780 26 S HN 0.626 nan 8.310 nan 0.000 0.514 27 H N 1.545 120.254 119.070 -0.602 0.000 2.624 27 H HA 0.270 4.820 4.556 -0.010 0.000 0.233 27 H C -2.258 172.490 175.328 -0.968 0.000 1.376 27 H CA -1.342 54.105 56.048 -1.001 0.000 1.137 27 H CB 0.999 30.453 29.762 -0.514 0.000 1.867 27 H HN 0.369 nan 8.280 nan 0.000 0.547 28 P HA -0.088 nan 4.420 nan 0.000 0.237 28 P C 0.933 178.128 177.300 -0.175 0.000 1.178 28 P CA 0.525 63.407 63.100 -0.363 0.000 0.766 28 P CB -0.300 31.261 31.700 -0.232 0.000 0.876 29 W N -0.546 120.790 121.300 0.060 0.000 3.077 29 W HA 0.369 5.022 4.660 -0.011 0.000 0.266 29 W C 0.642 177.217 176.519 0.092 0.000 1.300 29 W CA -0.501 56.880 57.345 0.059 0.000 1.586 29 W CB -1.411 28.070 29.460 0.036 0.000 1.103 29 W HN -0.139 nan 8.180 nan 0.000 0.652 30 Q N 2.833 122.720 119.800 0.144 0.000 2.304 30 Q HA 0.364 4.698 4.340 -0.010 0.000 0.260 30 Q C -0.124 176.042 176.000 0.277 0.000 0.965 30 Q CA -0.206 55.744 55.803 0.245 0.000 0.898 30 Q CB 1.239 30.037 28.738 0.100 0.000 1.196 30 Q HN 0.216 nan 8.270 nan 0.000 0.402 31 V N 0.346 120.457 119.914 0.328 0.000 3.155 31 V HA 1.038 5.152 4.120 -0.010 0.000 0.313 31 V C -0.980 175.388 176.094 0.457 0.000 1.162 31 V CA -0.678 61.815 62.300 0.323 0.000 1.048 31 V CB 1.633 33.561 31.823 0.175 0.000 1.092 31 V HN 0.893 nan 8.190 nan 0.000 0.447 32 A N 1.944 124.949 122.820 0.307 0.000 2.365 32 A HA 0.872 5.186 4.320 -0.010 0.000 0.318 32 A C -0.887 176.765 177.584 0.114 0.000 1.091 32 A CA -0.776 51.373 52.037 0.186 0.000 0.763 32 A CB 1.339 20.234 19.000 -0.174 0.000 1.248 32 A HN 0.992 nan 8.150 nan 0.000 0.442 33 L N 2.992 124.286 121.223 0.119 0.000 2.265 33 L HA 0.484 4.818 4.340 -0.010 0.000 0.289 33 L C -0.887 176.054 176.870 0.119 0.000 1.033 33 L CA -0.255 54.670 54.840 0.141 0.000 0.814 33 L CB 0.918 43.102 42.059 0.210 0.000 1.203 33 L HN 0.592 nan 8.230 nan 0.000 0.423 34 L N 2.272 123.534 121.223 0.065 0.000 2.330 34 L HA 0.617 4.951 4.340 -0.010 0.000 0.271 34 L C 0.103 176.959 176.870 -0.024 0.000 1.013 34 L CA -0.328 54.512 54.840 -0.000 0.000 0.816 34 L CB 1.983 44.002 42.059 -0.067 0.000 1.287 34 L HN 0.482 nan 8.230 nan 0.000 0.435 35 S N 0.086 115.741 115.700 -0.074 0.000 2.538 35 S HA 0.756 5.220 4.470 -0.010 0.000 0.288 35 S C 0.309 174.842 174.600 -0.111 0.000 1.108 35 S CA 0.280 58.395 58.200 -0.140 0.000 0.971 35 S CB 1.369 64.409 63.200 -0.267 0.000 1.041 35 S HN 1.069 nan 8.310 nan 0.000 0.483 36 G N 4.608 113.346 108.800 -0.103 0.000 2.602 36 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.310 36 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.310 36 G C 0.209 175.063 174.900 -0.077 0.000 1.183 36 G CA 0.840 45.891 45.100 -0.081 0.000 0.979 36 G HN 0.789 nan 8.290 nan 0.000 0.545 37 N N 0.076 118.728 118.700 -0.079 0.000 2.305 37 N HA 0.315 5.049 4.740 -0.010 0.000 0.248 37 N C -0.073 175.368 175.510 -0.114 0.000 1.290 37 N CA -0.162 52.832 53.050 -0.093 0.000 0.873 37 N CB 0.917 39.353 38.487 -0.085 0.000 1.261 37 N HN 0.423 nan 8.380 nan 0.000 0.504 38 Q N 1.530 121.266 119.800 -0.107 0.000 2.261 38 Q HA 0.296 4.630 4.340 -0.010 0.000 0.252 38 Q C -0.705 175.211 176.000 -0.140 0.000 0.915 38 Q CA -0.586 55.139 55.803 -0.131 0.000 0.915 38 Q CB 0.996 29.676 28.738 -0.098 0.000 1.204 38 Q HN 0.238 nan 8.270 nan 0.000 0.421 39 L N 3.552 124.641 121.223 -0.223 0.000 2.559 39 L HA -0.020 4.314 4.340 -0.010 0.000 0.274 39 L C 0.246 177.067 176.870 -0.082 0.000 1.205 39 L CA 1.196 55.919 54.840 -0.196 0.000 0.907 39 L CB 0.333 42.211 42.059 -0.302 0.000 1.153 39 L HN 0.875 nan 8.230 nan 0.000 0.490 40 H N 3.913 122.928 119.070 -0.091 0.000 2.426 40 H HA 0.284 4.835 4.556 -0.009 0.000 0.286 40 H C -0.376 174.962 175.328 0.017 0.000 0.990 40 H CA 0.329 56.356 56.048 -0.035 0.000 1.237 40 H CB 0.881 30.634 29.762 -0.016 0.000 1.466 40 H HN 0.624 nan 8.280 nan 0.000 0.525 41 c N -0.189 118.417 118.600 0.011 0.000 3.288 41 c HA 0.569 5.133 4.570 -0.010 0.000 0.318 41 c C 0.631 174.788 174.090 0.110 0.000 1.356 41 c CA -0.345 55.980 56.329 -0.007 0.000 1.359 41 c CB 1.323 43.803 42.510 -0.050 0.000 1.688 41 c HN 0.618 nan 8.230 nan 0.000 0.467 42 G N -0.178 108.702 108.800 0.133 0.000 2.557 42 G HA2 0.806 4.760 3.960 -0.010 0.000 0.302 42 G HA3 0.806 4.760 3.960 -0.010 0.000 0.302 42 G C -0.236 174.756 174.900 0.155 0.000 1.311 42 G CA 0.226 45.454 45.100 0.213 0.000 1.030 42 G HN 1.484 nan 8.290 nan 0.000 0.509 43 G N -2.601 106.312 108.800 0.188 0.000 2.441 43 G HA2 0.613 4.567 3.960 -0.010 0.000 0.294 43 G HA3 0.613 4.567 3.960 -0.010 0.000 0.294 43 G C -1.553 173.461 174.900 0.189 0.000 1.393 43 G CA 0.180 45.368 45.100 0.146 0.000 0.796 43 G HN 1.525 nan 8.290 nan 0.000 0.494 44 V N -1.509 118.503 119.914 0.164 0.000 2.789 44 V HA 0.770 4.884 4.120 -0.010 0.000 0.311 44 V C -0.437 175.760 176.094 0.170 0.000 1.073 44 V CA -1.106 61.314 62.300 0.201 0.000 0.921 44 V CB 1.657 33.572 31.823 0.154 0.000 1.009 44 V HN 0.929 nan 8.190 nan 0.000 0.426 45 L N 4.833 126.176 121.223 0.200 0.000 2.325 45 L HA 0.415 4.749 4.340 -0.010 0.000 0.284 45 L C 1.083 178.044 176.870 0.152 0.000 1.089 45 L CA 0.453 55.393 54.840 0.167 0.000 0.836 45 L CB 1.341 43.497 42.059 0.162 0.000 1.184 45 L HN 0.773 nan 8.230 nan 0.000 0.444 46 V N 2.387 122.388 119.914 0.145 0.000 2.535 46 V HA 0.211 4.325 4.120 -0.010 0.000 0.246 46 V C 0.699 176.865 176.094 0.120 0.000 1.045 46 V CA 1.093 63.459 62.300 0.110 0.000 1.058 46 V CB -0.823 31.047 31.823 0.079 0.000 0.689 46 V HN 0.941 nan 8.190 nan 0.000 0.461 47 N N -0.862 117.941 118.700 0.171 0.000 3.308 47 N HA 0.133 4.867 4.740 -0.010 0.000 0.276 47 N C 0.193 175.788 175.510 0.142 0.000 1.533 47 N CA -0.046 53.096 53.050 0.154 0.000 0.878 47 N CB 1.458 40.043 38.487 0.163 0.000 1.566 47 N HN -0.032 nan 8.380 nan 0.000 0.546 48 E N -0.067 120.195 120.200 0.103 0.000 2.233 48 E HA -0.089 4.255 4.350 -0.010 0.000 0.199 48 E C 1.043 177.645 176.600 0.002 0.000 1.004 48 E CA 1.497 57.928 56.400 0.052 0.000 0.819 48 E CB 0.013 29.737 29.700 0.040 0.000 0.738 48 E HN 0.315 nan 8.360 nan 0.000 0.478 49 R N -1.425 119.074 120.500 -0.001 0.000 2.397 49 R HA 0.147 4.481 4.340 -0.010 0.000 0.241 49 R C -0.708 175.275 176.300 -0.529 0.000 0.914 49 R CA 0.142 56.068 56.100 -0.290 0.000 1.071 49 R CB 0.474 30.533 30.300 -0.402 0.000 1.116 49 R HN 0.112 nan 8.270 nan 0.000 0.524 50 W N -0.553 120.745 121.300 -0.004 0.000 3.127 50 W HA 0.496 5.149 4.660 -0.010 0.000 0.330 50 W C -0.729 175.788 176.519 -0.004 0.000 1.187 50 W CA -0.686 56.652 57.345 -0.011 0.000 1.198 50 W CB 1.437 30.887 29.460 -0.017 0.000 1.408 50 W HN -0.434 nan 8.180 nan 0.000 0.529 51 V N 3.319 123.380 119.914 0.246 0.000 3.078 51 V HA 0.527 4.641 4.120 -0.010 0.000 0.311 51 V C -0.264 175.926 176.094 0.160 0.000 1.138 51 V CA -1.477 60.909 62.300 0.144 0.000 1.007 51 V CB 1.995 33.849 31.823 0.051 0.000 1.045 51 V HN 0.575 nan 8.190 nan 0.000 0.432 52 L N 3.420 124.715 121.223 0.120 0.000 2.648 52 L HA -0.118 4.216 4.340 -0.010 0.000 0.643 52 L C -0.347 176.561 176.870 0.063 0.000 1.007 52 L CA 1.122 56.017 54.840 0.092 0.000 1.346 52 L CB -1.278 40.841 42.059 0.101 0.000 1.929 52 L HN 1.405 nan 8.230 nan 0.000 0.915 53 T N -0.305 114.268 114.554 0.032 0.000 0.547 53 T HA 0.140 4.484 4.350 -0.010 0.000 0.773 53 T C -0.084 174.580 174.700 -0.061 0.000 0.992 53 T CA -0.071 62.017 62.100 -0.019 0.000 4.073 53 T CB -0.610 68.228 68.868 -0.051 0.000 2.301 53 T HN 2.022 nan 8.240 nan 0.000 0.398 54 A N 2.144 124.891 122.820 -0.122 0.000 2.340 54 A HA 0.871 5.185 4.320 -0.010 0.000 0.268 54 A C 1.641 179.049 177.584 -0.294 0.000 1.100 54 A CA 0.107 52.024 52.037 -0.200 0.000 0.803 54 A CB 0.456 19.320 19.000 -0.225 0.000 1.043 54 A HN 2.195 nan 8.150 nan 0.000 0.488 55 A N 0.865 123.452 122.820 -0.389 0.000 1.930 55 A HA -0.110 4.204 4.320 -0.010 0.000 0.217 55 A C 1.749 179.053 177.584 -0.468 0.000 1.175 55 A CA 1.609 53.325 52.037 -0.534 0.000 0.627 55 A CB -0.949 17.421 19.000 -1.051 0.000 0.815 55 A HN 1.078 nan 8.150 nan 0.000 0.443 56 H N -1.636 117.201 119.070 -0.389 0.000 2.561 56 H HA -0.037 4.514 4.556 -0.010 0.000 0.278 56 H C 1.240 176.581 175.328 0.023 0.000 1.014 56 H CA 1.229 57.231 56.048 -0.078 0.000 1.211 56 H CB -0.846 28.953 29.762 0.063 0.000 1.365 56 H HN 0.392 nan 8.280 nan 0.000 0.594 57 c N 1.590 119.977 118.600 -0.355 0.000 2.546 57 c HA 0.095 4.659 4.570 -0.010 0.000 0.275 57 c C 1.244 175.455 174.090 0.201 0.000 1.393 57 c CA -0.534 55.739 56.329 -0.094 0.000 1.703 57 c CB -1.652 40.770 42.510 -0.145 0.000 1.710 57 c HN 0.374 nan 8.230 nan 0.000 0.581 58 K N 1.392 121.869 120.400 0.129 0.000 2.527 58 K HA 0.255 4.569 4.320 -0.010 0.000 0.278 58 K C -0.339 176.314 176.600 0.087 0.000 0.981 58 K CA 1.225 57.615 56.287 0.172 0.000 1.009 58 K CB 0.141 32.699 32.500 0.098 0.000 0.895 58 K HN 0.327 nan 8.250 nan 0.000 0.493 59 M N 2.670 122.223 119.600 -0.077 0.000 2.682 59 M HA 0.155 4.629 4.480 -0.010 0.000 0.272 59 M C 0.586 176.586 176.300 -0.500 0.000 1.232 59 M CA -0.677 54.363 55.300 -0.433 0.000 0.849 59 M CB 1.946 34.049 32.600 -0.828 0.000 1.695 59 M HN 0.808 nan 8.290 nan 0.000 0.481 60 N N 0.648 119.102 118.700 -0.411 0.000 2.331 60 N HA -0.042 4.692 4.740 -0.010 0.000 0.180 60 N C -0.271 175.054 175.510 -0.309 0.000 1.019 60 N CA 0.877 53.763 53.050 -0.274 0.000 0.881 60 N CB 0.551 38.917 38.487 -0.201 0.000 0.972 60 N HN 0.751 nan 8.380 nan 0.000 0.435 61 E N -1.615 118.275 120.200 -0.517 0.000 2.310 61 E HA 0.277 4.621 4.350 -0.010 0.000 0.264 61 E C -1.612 174.606 176.600 -0.637 0.000 1.309 61 E CA -0.995 55.094 56.400 -0.517 0.000 0.900 61 E CB 0.687 30.306 29.700 -0.134 0.000 1.496 61 E HN 0.142 nan 8.360 nan 0.000 0.433 62 Y N -1.172 119.077 120.300 -0.086 0.000 1.690 62 Y HA 0.057 4.600 4.550 -0.010 0.000 0.297 62 Y C -1.362 174.505 175.900 -0.055 0.000 1.156 62 Y CA -0.707 57.357 58.100 -0.061 0.000 1.959 62 Y CB 0.114 38.541 38.460 -0.055 0.000 1.164 62 Y HN 0.589 nan 8.280 nan 0.000 0.375 63 T N 3.423 118.037 114.554 0.101 0.000 2.770 63 T HA 0.584 4.928 4.350 -0.010 0.000 0.283 63 T C -0.226 174.513 174.700 0.066 0.000 0.988 63 T CA -0.731 61.400 62.100 0.052 0.000 0.957 63 T CB 1.589 70.459 68.868 0.004 0.000 0.930 63 T HN 0.231 nan 8.240 nan 0.000 0.443 64 V N 4.952 124.896 119.914 0.051 0.000 2.383 64 V HA 0.281 4.395 4.120 -0.010 0.000 0.275 64 V C 0.254 176.381 176.094 0.055 0.000 1.036 64 V CA -0.823 61.506 62.300 0.049 0.000 0.889 64 V CB 0.796 32.627 31.823 0.013 0.000 0.985 64 V HN 0.823 nan 8.190 nan 0.000 0.459 65 H N 6.651 125.695 119.070 -0.043 0.000 2.467 65 H HA 0.754 5.304 4.556 -0.010 0.000 0.326 65 H C -1.508 173.807 175.328 -0.023 0.000 1.094 65 H CA -0.601 55.403 56.048 -0.074 0.000 1.253 65 H CB 1.732 31.384 29.762 -0.183 0.000 1.439 65 H HN 0.517 nan 8.280 nan 0.000 0.479 66 L N 2.360 123.147 121.223 -0.727 0.000 2.731 66 L HA 0.520 4.854 4.340 -0.010 0.000 0.256 66 L C -0.779 175.851 176.870 -0.399 0.000 0.947 66 L CA -0.847 53.703 54.840 -0.483 0.000 0.914 66 L CB 1.101 43.075 42.059 -0.142 0.000 1.470 66 L HN 0.766 nan 8.230 nan 0.000 0.421 67 G N -0.537 108.115 108.800 -0.246 0.000 2.733 67 G HA2 0.774 4.728 3.960 -0.010 0.000 0.289 67 G HA3 0.774 4.728 3.960 -0.010 0.000 0.289 67 G C -0.856 174.012 174.900 -0.054 0.000 1.473 67 G CA 0.361 45.367 45.100 -0.156 0.000 1.123 67 G HN 0.998 nan 8.290 nan 0.000 0.544 68 S N 1.235 116.958 115.700 0.038 0.000 3.576 68 S HA 0.219 4.683 4.470 -0.010 0.000 0.280 68 S C 0.191 174.967 174.600 0.294 0.000 1.207 68 S CA 0.870 59.178 58.200 0.181 0.000 1.725 68 S CB -0.538 62.785 63.200 0.205 0.000 1.452 68 S HN 0.769 nan 8.310 nan 0.000 0.296 69 D N -0.026 120.619 120.400 0.410 0.000 3.624 69 D HA -0.140 4.494 4.640 -0.010 0.000 0.198 69 D C 0.216 176.802 176.300 0.478 0.000 1.553 69 D CA 2.543 56.752 54.000 0.349 0.000 2.254 69 D CB -1.358 39.532 40.800 0.151 0.000 1.308 69 D HN 0.576 nan 8.370 nan 0.000 0.404 70 T N 1.070 115.815 114.554 0.319 0.000 2.807 70 T HA 0.650 4.994 4.350 -0.010 0.000 0.279 70 T C 0.227 174.913 174.700 -0.025 0.000 0.993 70 T CA -0.616 61.596 62.100 0.186 0.000 0.970 70 T CB 1.485 70.415 68.868 0.104 0.000 0.950 70 T HN 0.030 nan 8.240 nan 0.000 0.441 71 L N 3.128 124.188 121.223 -0.272 0.000 2.268 71 L HA 0.699 5.033 4.340 -0.010 0.000 0.289 71 L C 0.721 177.450 176.870 -0.234 0.000 1.064 71 L CA -0.461 54.081 54.840 -0.497 0.000 0.824 71 L CB 0.405 42.027 42.059 -0.728 0.000 1.202 71 L HN 0.833 nan 8.230 nan 0.000 0.433 72 G N 2.298 111.002 108.800 -0.162 0.000 2.455 72 G HA2 0.266 4.220 3.960 -0.010 0.000 0.298 72 G HA3 0.266 4.220 3.960 -0.010 0.000 0.298 72 G C -1.512 173.362 174.900 -0.043 0.000 1.349 72 G CA -0.694 44.312 45.100 -0.157 0.000 1.220 72 G HN 0.547 nan 8.290 nan 0.000 0.598 73 D N 2.122 122.534 120.400 0.020 0.000 2.210 73 D HA 0.198 4.832 4.640 -0.010 0.000 0.249 73 D C 1.325 177.641 176.300 0.027 0.000 1.078 73 D CA -0.714 53.299 54.000 0.022 0.000 0.875 73 D CB 1.993 42.813 40.800 0.034 0.000 1.175 73 D HN 0.380 nan 8.370 nan 0.000 0.440 74 R N 1.598 122.105 120.500 0.011 0.000 2.224 74 R HA -0.256 4.078 4.340 -0.010 0.000 0.255 74 R C 1.171 177.478 176.300 0.012 0.000 1.130 74 R CA 1.471 57.575 56.100 0.006 0.000 0.957 74 R CB -0.669 29.632 30.300 0.003 0.000 0.907 74 R HN 0.476 nan 8.270 nan 0.000 0.446 75 R N 0.011 120.520 120.500 0.015 0.000 2.445 75 R HA 0.623 4.957 4.340 -0.010 0.000 0.308 75 R C -1.006 175.306 176.300 0.020 0.000 0.961 75 R CA 0.178 56.286 56.100 0.012 0.000 0.862 75 R CB 1.693 31.997 30.300 0.006 0.000 1.144 75 R HN 0.272 nan 8.270 nan 0.000 0.447 76 A N 3.069 125.893 122.820 0.007 0.000 4.504 76 A HA 0.401 4.715 4.320 -0.010 0.000 0.202 76 A C -1.471 176.079 177.584 -0.056 0.000 0.770 76 A CA -0.680 51.353 52.037 -0.006 0.000 0.714 76 A CB 0.982 19.972 19.000 -0.017 0.000 1.741 76 A HN 0.642 nan 8.150 nan 0.000 0.888 77 Q N 0.159 119.897 119.800 -0.103 0.000 2.309 77 Q HA 0.663 4.997 4.340 -0.010 0.000 0.264 77 Q C -1.301 174.672 176.000 -0.043 0.000 1.008 77 Q CA -0.679 55.093 55.803 -0.052 0.000 0.853 77 Q CB 1.919 30.626 28.738 -0.052 0.000 1.314 77 Q HN 0.487 nan 8.270 nan 0.000 0.448 78 R N 1.429 121.923 120.500 -0.009 0.000 2.428 78 R HA 0.651 4.985 4.340 -0.010 0.000 0.294 78 R C -0.610 175.684 176.300 -0.011 0.000 1.000 78 R CA -0.148 55.954 56.100 0.003 0.000 0.960 78 R CB 0.978 31.284 30.300 0.010 0.000 1.076 78 R HN 0.539 nan 8.270 nan 0.000 0.475 79 I N 0.927 121.492 120.570 -0.010 0.000 2.656 79 I HA 0.298 4.462 4.170 -0.010 0.000 0.292 79 I C -0.484 175.627 176.117 -0.010 0.000 1.144 79 I CA -0.913 60.376 61.300 -0.018 0.000 1.038 79 I CB 2.303 40.285 38.000 -0.030 0.000 1.244 79 I HN 0.401 nan 8.210 nan 0.000 0.420 80 K N 3.372 123.763 120.400 -0.014 0.000 2.185 80 K HA 0.666 4.980 4.320 -0.010 0.000 0.271 80 K C 0.225 176.818 176.600 -0.012 0.000 1.013 80 K CA 0.047 56.330 56.287 -0.005 0.000 0.943 80 K CB 1.667 34.159 32.500 -0.014 0.000 0.998 80 K HN 0.794 nan 8.250 nan 0.000 0.468 81 A N 1.645 124.479 122.820 0.024 0.000 2.106 81 A HA 0.140 4.454 4.320 -0.010 0.000 0.218 81 A C 0.910 178.496 177.584 0.004 0.000 1.718 81 A CA 1.133 53.181 52.037 0.018 0.000 0.768 81 A CB -0.269 18.802 19.000 0.119 0.000 1.321 81 A HN 0.881 nan 8.150 nan 0.000 0.567 82 S N -1.832 113.901 115.700 0.056 0.000 1.537 82 S HA -0.184 4.280 4.470 -0.010 0.000 0.241 82 S C 0.439 175.016 174.600 -0.038 0.000 0.763 82 S CA 2.008 60.204 58.200 -0.007 0.000 1.304 82 S CB -1.062 62.119 63.200 -0.033 0.000 1.584 82 S HN 0.696 nan 8.310 nan 0.000 0.514 83 K N 1.951 122.299 120.400 -0.088 0.000 2.270 83 K HA 0.690 5.004 4.320 -0.010 0.000 0.255 83 K C -0.831 175.559 176.600 -0.349 0.000 0.936 83 K CA 0.376 56.522 56.287 -0.234 0.000 0.809 83 K CB 1.901 34.286 32.500 -0.193 0.000 1.131 83 K HN 0.456 nan 8.250 nan 0.000 0.427 84 S N 2.002 117.313 115.700 -0.649 0.000 2.537 84 S HA 0.679 5.144 4.470 -0.010 0.000 0.271 84 S C -1.515 172.615 174.600 -0.784 0.000 1.148 84 S CA -0.952 56.925 58.200 -0.538 0.000 0.868 84 S CB 0.431 63.566 63.200 -0.108 0.000 1.115 84 S HN 0.250 nan 8.310 nan 0.000 0.461 85 F N 0.872 120.882 119.950 0.101 0.000 2.539 85 F HA 0.595 5.116 4.527 -0.010 0.000 0.328 85 F C 0.423 176.372 175.800 0.249 0.000 1.148 85 F CA -0.734 57.345 58.000 0.133 0.000 0.940 85 F CB 1.867 40.901 39.000 0.056 0.000 1.194 85 F HN 0.576 nan 8.300 nan 0.000 0.438 86 R N 1.569 122.280 120.500 0.351 0.000 2.410 86 R HA 0.178 4.512 4.340 -0.010 0.000 0.288 86 R C 0.095 176.593 176.300 0.329 0.000 1.051 86 R CA -0.639 55.622 56.100 0.268 0.000 1.021 86 R CB 0.550 30.949 30.300 0.166 0.000 1.032 86 R HN 0.660 nan 8.270 nan 0.000 0.481 87 H N 5.597 124.668 119.070 0.003 0.000 3.070 87 H HA -0.003 4.547 4.556 -0.010 0.000 0.313 87 H C -1.667 173.631 175.328 -0.049 0.000 0.997 87 H CA -1.020 54.821 56.048 -0.346 0.000 1.438 87 H CB 1.303 30.532 29.762 -0.888 0.000 1.455 87 H HN 0.465 nan 8.280 nan 0.000 0.575 88 P HA -0.121 nan 4.420 nan 0.000 0.218 88 P C 1.038 178.329 177.300 -0.014 0.000 1.146 88 P CA 1.814 64.850 63.100 -0.106 0.000 0.820 88 P CB 0.062 31.667 31.700 -0.159 0.000 0.778 89 G N -3.011 105.829 108.800 0.068 0.000 3.337 89 G HA2 -0.028 3.926 3.960 -0.010 0.000 0.246 89 G HA3 -0.028 3.926 3.960 -0.010 0.000 0.246 89 G C -0.255 174.781 174.900 0.226 0.000 1.131 89 G CA -0.165 45.053 45.100 0.197 0.000 0.773 89 G HN 0.184 nan 8.290 nan 0.000 0.544 90 Y N 1.740 122.107 120.300 0.113 0.000 2.425 90 Y HA 0.411 4.954 4.550 -0.011 0.000 0.331 90 Y C 1.248 177.146 175.900 -0.003 0.000 1.157 90 Y CA -0.243 57.878 58.100 0.035 0.000 1.372 90 Y CB 1.404 39.871 38.460 0.013 0.000 1.253 90 Y HN 0.016 nan 8.280 nan 0.000 0.536 91 S N 3.113 118.371 115.700 -0.737 0.000 2.349 91 S HA 0.208 4.672 4.470 -0.010 0.000 0.167 91 S C 0.830 174.795 174.600 -1.058 0.000 1.027 91 S CA 1.531 59.333 58.200 -0.664 0.000 1.284 91 S CB -0.084 62.907 63.200 -0.348 0.000 0.774 91 S HN 1.025 nan 8.310 nan 0.000 0.448 92 T N -1.218 112.768 114.554 -0.945 0.000 6.268 92 T HA -0.104 4.240 4.350 -0.010 0.000 0.279 92 T C 1.227 175.721 174.700 -0.344 0.000 2.178 92 T CA 0.474 62.203 62.100 -0.619 0.000 3.728 92 T CB -1.570 67.078 68.868 -0.367 0.000 0.735 92 T HN 0.305 nan 8.240 nan 0.000 0.335 93 Q N 1.541 121.194 119.800 -0.246 0.000 1.941 93 Q HA 0.061 4.395 4.340 -0.010 0.000 0.201 93 Q C 1.446 177.376 176.000 -0.116 0.000 0.982 93 Q CA 2.082 57.799 55.803 -0.144 0.000 0.839 93 Q CB -0.838 27.829 28.738 -0.119 0.000 0.904 93 Q HN 0.824 nan 8.270 nan 0.000 0.427 94 T N -1.156 113.322 114.554 -0.126 0.000 2.816 94 T HA 0.216 4.560 4.350 -0.010 0.000 0.282 94 T C 0.400 175.076 174.700 -0.040 0.000 0.993 94 T CA -0.477 61.570 62.100 -0.088 0.000 0.994 94 T CB 0.647 69.477 68.868 -0.064 0.000 1.025 94 T HN 0.234 nan 8.240 nan 0.000 0.529 95 H N -0.057 118.911 119.070 -0.170 0.000 2.507 95 H HA 0.343 4.894 4.556 -0.009 0.000 0.281 95 H C -0.140 175.294 175.328 0.177 0.000 1.160 95 H CA -0.508 55.557 56.048 0.030 0.000 0.981 95 H CB 0.136 29.908 29.762 0.018 0.000 1.665 95 H HN 0.307 nan 8.280 nan 0.000 0.554 96 V N 1.789 121.800 119.914 0.161 0.000 2.655 96 V HA -0.127 3.987 4.120 -0.010 0.000 0.300 96 V C 0.911 177.123 176.094 0.197 0.000 1.044 96 V CA -0.390 62.008 62.300 0.165 0.000 1.095 96 V CB 0.224 32.103 31.823 0.092 0.000 0.952 96 V HN 0.749 nan 8.190 nan 0.000 0.485 97 N N 1.832 120.609 118.700 0.128 0.000 2.714 97 N HA -0.186 4.548 4.740 -0.010 0.000 0.253 97 N C -0.055 175.381 175.510 -0.123 0.000 1.024 97 N CA 0.915 53.897 53.050 -0.113 0.000 0.726 97 N CB -0.822 37.600 38.487 -0.107 0.000 0.908 97 N HN 0.981 nan 8.380 nan 0.000 0.542 98 D N 1.235 121.608 120.400 -0.046 0.000 2.558 98 D HA 0.364 4.998 4.640 -0.010 0.000 0.221 98 D C 0.281 176.425 176.300 -0.260 0.000 1.143 98 D CA -0.197 53.752 54.000 -0.085 0.000 1.010 98 D CB -0.237 40.688 40.800 0.208 0.000 1.068 98 D HN 0.537 nan 8.370 nan 0.000 0.511 99 L N -0.184 120.811 121.223 -0.380 0.000 2.518 99 L HA 0.698 5.032 4.340 -0.010 0.000 0.257 99 L C -1.498 175.278 176.870 -0.156 0.000 0.980 99 L CA -1.046 53.618 54.840 -0.292 0.000 0.837 99 L CB 2.259 44.083 42.059 -0.393 0.000 1.410 99 L HN 0.102 nan 8.230 nan 0.000 0.410 100 M N 2.815 122.422 119.600 0.012 0.000 2.470 100 M HA 0.577 5.051 4.480 -0.010 0.000 0.285 100 M C -2.309 174.124 176.300 0.221 0.000 1.213 100 M CA -0.524 54.874 55.300 0.164 0.000 0.901 100 M CB 2.582 35.199 32.600 0.029 0.000 1.718 100 M HN 0.783 nan 8.290 nan 0.000 0.469 101 L N 3.549 124.967 121.223 0.325 0.000 2.325 101 L HA 0.737 5.071 4.340 -0.010 0.000 0.278 101 L C -1.107 175.947 176.870 0.306 0.000 1.023 101 L CA -0.905 54.115 54.840 0.300 0.000 0.811 101 L CB 2.134 44.322 42.059 0.214 0.000 1.249 101 L HN 0.487 nan 8.230 nan 0.000 0.431 102 V N 3.183 123.244 119.914 0.245 0.000 2.376 102 V HA 0.273 4.387 4.120 -0.010 0.000 0.287 102 V C -0.070 175.988 176.094 -0.060 0.000 1.015 102 V CA -0.851 61.431 62.300 -0.030 0.000 0.834 102 V CB 1.550 33.185 31.823 -0.314 0.000 1.001 102 V HN 0.589 nan 8.190 nan 0.000 0.428 103 K N 5.102 125.335 120.400 -0.279 0.000 2.312 103 K HA 0.501 4.815 4.320 -0.010 0.000 0.287 103 K C -0.633 175.696 176.600 -0.451 0.000 1.062 103 K CA -0.446 55.374 56.287 -0.777 0.000 0.934 103 K CB 0.610 32.654 32.500 -0.761 0.000 1.027 103 K HN 0.582 nan 8.250 nan 0.000 0.478 104 L N 4.427 125.386 121.223 -0.440 0.000 2.371 104 L HA 0.080 4.414 4.340 -0.010 0.000 0.272 104 L C 1.404 178.146 176.870 -0.214 0.000 1.124 104 L CA -0.770 53.921 54.840 -0.247 0.000 0.816 104 L CB 0.687 42.635 42.059 -0.186 0.000 1.129 104 L HN 0.719 nan 8.230 nan 0.000 0.448 105 N N 0.731 119.353 118.700 -0.130 0.000 2.058 105 N HA -0.107 4.627 4.740 -0.010 0.000 0.191 105 N C 0.590 176.058 175.510 -0.070 0.000 1.037 105 N CA 1.162 54.158 53.050 -0.089 0.000 0.848 105 N CB -0.029 38.426 38.487 -0.053 0.000 1.021 105 N HN 0.747 nan 8.380 nan 0.000 0.422 106 S N -0.617 115.046 115.700 -0.062 0.000 2.664 106 S HA 0.386 4.850 4.470 -0.010 0.000 0.304 106 S C -0.148 174.419 174.600 -0.055 0.000 1.099 106 S CA -0.953 57.220 58.200 -0.045 0.000 1.003 106 S CB 2.263 65.447 63.200 -0.028 0.000 1.092 106 S HN 0.076 nan 8.310 nan 0.000 0.525 107 Q N 0.189 119.966 119.800 -0.038 0.000 2.454 107 Q HA 0.473 4.807 4.340 -0.010 0.000 0.247 107 Q C -0.116 175.869 176.000 -0.025 0.000 1.028 107 Q CA -0.197 55.587 55.803 -0.032 0.000 0.910 107 Q CB 0.722 29.453 28.738 -0.011 0.000 1.276 107 Q HN 0.882 nan 8.270 nan 0.000 0.489 108 A N 2.659 125.468 122.820 -0.017 0.000 2.301 108 A HA 0.320 4.634 4.320 -0.010 0.000 0.298 108 A C -0.397 177.187 177.584 -0.000 0.000 1.185 108 A CA -0.587 51.443 52.037 -0.011 0.000 0.830 108 A CB 0.609 19.606 19.000 -0.005 0.000 1.112 108 A HN 0.531 nan 8.150 nan 0.000 0.508 109 R N 2.487 122.985 120.500 -0.004 0.000 2.345 109 R HA 0.136 4.470 4.340 -0.010 0.000 0.331 109 R C -0.337 175.967 176.300 0.005 0.000 1.067 109 R CA 0.131 56.231 56.100 0.001 0.000 0.962 109 R CB -0.320 29.977 30.300 -0.004 0.000 0.987 109 R HN 0.691 nan 8.270 nan 0.000 0.451 110 L N 2.552 123.783 121.223 0.015 0.000 2.456 110 L HA 0.086 4.420 4.340 -0.010 0.000 0.272 110 L C 1.104 177.983 176.870 0.014 0.000 1.189 110 L CA 0.421 55.274 54.840 0.021 0.000 0.846 110 L CB 0.513 42.591 42.059 0.032 0.000 1.111 110 L HN 0.739 nan 8.230 nan 0.000 0.475 111 S N -0.545 115.163 115.700 0.012 0.000 2.929 111 S HA 0.230 4.694 4.470 -0.010 0.000 0.311 111 S C 0.494 175.098 174.600 0.006 0.000 1.213 111 S CA -0.024 58.180 58.200 0.007 0.000 0.908 111 S CB 1.158 64.357 63.200 -0.001 0.000 1.287 111 S HN 0.567 nan 8.310 nan 0.000 0.594 112 S N -0.158 115.542 115.700 -0.000 0.000 2.522 112 S HA 0.126 4.590 4.470 -0.010 0.000 0.227 112 S C 1.167 175.755 174.600 -0.020 0.000 0.986 112 S CA 0.303 58.499 58.200 -0.005 0.000 0.929 112 S CB -0.482 62.715 63.200 -0.004 0.000 0.769 112 S HN 0.526 nan 8.310 nan 0.000 0.529 113 M N 1.229 120.817 119.600 -0.020 0.000 2.337 113 M HA 0.396 4.870 4.480 -0.010 0.000 0.256 113 M C -0.454 175.824 176.300 -0.037 0.000 1.075 113 M CA 0.235 55.516 55.300 -0.033 0.000 1.024 113 M CB 0.776 33.363 32.600 -0.022 0.000 1.429 113 M HN 0.097 nan 8.290 nan 0.000 0.497 114 V N 0.798 120.702 119.914 -0.016 0.000 2.525 114 V HA 0.461 4.575 4.120 -0.010 0.000 0.299 114 V C -0.505 175.612 176.094 0.038 0.000 1.034 114 V CA -0.814 61.488 62.300 0.004 0.000 0.863 114 V CB 2.463 34.286 31.823 -0.000 0.000 0.999 114 V HN 0.164 nan 8.190 nan 0.000 0.423 115 K N 2.558 123.007 120.400 0.082 0.000 2.536 115 K HA 0.602 4.916 4.320 -0.010 0.000 0.269 115 K C -1.100 175.623 176.600 0.205 0.000 0.965 115 K CA -1.133 55.236 56.287 0.137 0.000 0.860 115 K CB 2.813 35.410 32.500 0.162 0.000 1.423 115 K HN 0.467 nan 8.250 nan 0.000 0.438 116 K N 1.123 121.624 120.400 0.168 0.000 2.326 116 K HA 0.142 4.456 4.320 -0.010 0.000 0.275 116 K C -0.224 176.472 176.600 0.160 0.000 1.018 116 K CA -0.437 55.940 56.287 0.151 0.000 0.962 116 K CB 0.630 33.186 32.500 0.094 0.000 0.953 116 K HN 0.328 nan 8.250 nan 0.000 0.475 117 V N 0.760 120.724 119.914 0.083 0.000 2.881 117 V HA 0.242 4.356 4.120 -0.010 0.000 0.303 117 V C 0.384 176.392 176.094 -0.144 0.000 1.070 117 V CA -0.694 61.518 62.300 -0.147 0.000 1.074 117 V CB 0.900 32.579 31.823 -0.240 0.000 1.012 117 V HN 0.671 nan 8.190 nan 0.000 0.482 118 R N 2.396 122.747 120.500 -0.250 0.000 2.196 118 R HA 0.486 4.820 4.340 -0.010 0.000 0.340 118 R C -0.662 175.545 176.300 -0.156 0.000 1.043 118 R CA -0.490 55.512 56.100 -0.164 0.000 0.883 118 R CB 0.354 30.558 30.300 -0.161 0.000 1.078 118 R HN 0.785 nan 8.270 nan 0.000 0.462 119 L N 6.613 127.781 121.223 -0.092 0.000 2.439 119 L HA 0.320 4.654 4.340 -0.010 0.000 0.269 119 L C -1.619 175.217 176.870 -0.058 0.000 1.179 119 L CA -1.780 53.021 54.840 -0.064 0.000 0.828 119 L CB 0.696 42.737 42.059 -0.030 0.000 1.106 119 L HN 0.511 nan 8.230 nan 0.000 0.467 120 P HA 0.153 nan 4.420 nan 0.000 0.281 120 P C -0.336 176.950 177.300 -0.023 0.000 1.249 120 P CA -0.443 62.633 63.100 -0.040 0.000 0.810 120 P CB 1.807 33.487 31.700 -0.033 0.000 1.008 121 S N 0.052 115.737 115.700 -0.025 0.000 2.499 121 S HA 0.114 4.578 4.470 -0.010 0.000 0.225 121 S C 0.845 175.435 174.600 -0.016 0.000 1.050 121 S CA 0.329 58.518 58.200 -0.018 0.000 0.928 121 S CB -0.050 63.138 63.200 -0.020 0.000 0.803 121 S HN 0.387 nan 8.310 nan 0.000 0.506 122 R N 0.248 120.736 120.500 -0.020 0.000 2.670 122 R HA 0.464 4.798 4.340 -0.010 0.000 0.289 122 R C -1.557 174.731 176.300 -0.020 0.000 0.965 122 R CA -0.464 55.625 56.100 -0.019 0.000 0.899 122 R CB 0.837 31.125 30.300 -0.021 0.000 1.173 122 R HN 0.088 nan 8.270 nan 0.000 0.456 123 c N 4.016 122.606 118.600 -0.017 0.000 2.520 123 c HA 0.209 4.773 4.570 -0.010 0.000 0.369 123 c C -0.062 174.016 174.090 -0.020 0.000 1.244 123 c CA -0.343 55.976 56.329 -0.016 0.000 1.677 123 c CB -0.873 41.630 42.510 -0.012 0.000 2.324 123 c HN 0.713 nan 8.230 nan 0.000 0.557 124 E N 5.836 126.020 120.200 -0.027 0.000 2.529 124 E HA 0.076 4.420 4.350 -0.010 0.000 0.259 124 E C -1.691 174.893 176.600 -0.027 0.000 0.966 124 E CA -0.578 55.803 56.400 -0.032 0.000 0.937 124 E CB 0.456 30.129 29.700 -0.044 0.000 0.923 124 E HN 0.478 nan 8.360 nan 0.000 0.468 125 P HA 0.256 nan 4.420 nan 0.000 0.276 125 P C -2.599 174.689 177.300 -0.020 0.000 1.252 125 P CA -1.603 61.486 63.100 -0.018 0.000 0.802 125 P CB -0.006 31.685 31.700 -0.015 0.000 1.035 126 P HA 0.097 nan 4.420 nan 0.000 0.267 126 P C 1.047 178.337 177.300 -0.016 0.000 1.200 126 P CA 1.174 64.265 63.100 -0.015 0.000 0.772 126 P CB -0.102 31.594 31.700 -0.007 0.000 0.855 127 G N 0.564 109.352 108.800 -0.019 0.000 2.241 127 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.244 127 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.244 127 G C 0.471 175.358 174.900 -0.022 0.000 0.998 127 G CA 0.295 45.385 45.100 -0.018 0.000 0.621 127 G HN 0.859 nan 8.290 nan 0.000 0.519 128 T N 1.634 116.171 114.554 -0.028 0.000 2.916 128 T HA 0.479 4.823 4.350 -0.010 0.000 0.303 128 T C 0.765 175.443 174.700 -0.036 0.000 1.025 128 T CA 1.074 63.156 62.100 -0.031 0.000 1.142 128 T CB 0.521 69.369 68.868 -0.034 0.000 0.947 128 T HN 0.391 nan 8.240 nan 0.000 0.544 129 T N 5.426 119.962 114.554 -0.029 0.000 2.901 129 T HA 0.424 4.768 4.350 -0.010 0.000 0.301 129 T C 0.020 174.698 174.700 -0.035 0.000 1.012 129 T CA -0.468 61.615 62.100 -0.027 0.000 1.135 129 T CB -0.252 68.607 68.868 -0.015 0.000 0.936 129 T HN 0.864 nan 8.240 nan 0.000 0.539 130 c N 1.803 120.378 118.600 -0.042 0.000 3.213 130 c HA 0.781 5.345 4.570 -0.010 0.000 0.319 130 c C 0.108 174.185 174.090 -0.023 0.000 1.386 130 c CA -0.922 55.377 56.329 -0.050 0.000 1.494 130 c CB 2.129 44.576 42.510 -0.105 0.000 1.905 130 c HN 0.807 nan 8.230 nan 0.000 0.456 131 T N 1.044 115.598 114.554 -0.001 0.000 2.841 131 T HA 0.558 4.902 4.350 -0.010 0.000 0.285 131 T C -0.847 173.896 174.700 0.073 0.000 0.991 131 T CA -0.231 61.901 62.100 0.053 0.000 0.966 131 T CB 1.517 70.453 68.868 0.115 0.000 0.962 131 T HN 0.627 nan 8.240 nan 0.000 0.438 132 V N 3.691 123.646 119.914 0.068 0.000 2.630 132 V HA 0.918 5.032 4.120 -0.010 0.000 0.305 132 V C -0.574 175.561 176.094 0.069 0.000 1.046 132 V CA -0.260 62.098 62.300 0.098 0.000 0.934 132 V CB 1.811 33.721 31.823 0.145 0.000 1.003 132 V HN 1.099 nan 8.190 nan 0.000 0.451 133 S N 3.679 119.408 115.700 0.048 0.000 2.579 133 S HA 1.023 5.487 4.470 -0.010 0.000 0.272 133 S C -0.416 174.093 174.600 -0.152 0.000 1.141 133 S CA -0.116 58.018 58.200 -0.111 0.000 0.843 133 S CB 1.743 64.793 63.200 -0.251 0.000 1.122 133 S HN 1.956 nan 8.310 nan 0.000 0.468 134 G N -0.169 108.440 108.800 -0.319 0.000 2.315 134 G HA2 0.386 4.340 3.960 -0.010 0.000 0.294 134 G HA3 0.386 4.340 3.960 -0.010 0.000 0.294 134 G C -1.505 173.194 174.900 -0.334 0.000 1.300 134 G CA -0.735 44.184 45.100 -0.303 0.000 0.843 134 G HN 0.645 nan 8.290 nan 0.000 0.527 135 W N 1.160 122.497 121.300 0.061 0.000 2.926 135 W HA 0.412 5.067 4.660 -0.010 0.000 0.419 135 W C 1.029 177.650 176.519 0.170 0.000 0.993 135 W CA -0.184 57.206 57.345 0.076 0.000 2.025 135 W CB 0.891 30.366 29.460 0.025 0.000 1.152 135 W HN 0.812 nan 8.180 nan 0.000 0.659 136 G N 0.762 109.763 108.800 0.335 0.000 2.651 136 G HA2 0.145 4.099 3.960 -0.010 0.000 0.260 136 G HA3 0.145 4.099 3.960 -0.010 0.000 0.260 136 G C 0.202 175.320 174.900 0.364 0.000 1.216 136 G CA -0.115 45.229 45.100 0.407 0.000 0.913 136 G HN -0.119 nan 8.290 nan 0.000 0.535 137 T N -1.663 113.029 114.554 0.229 0.000 2.934 137 T HA 0.154 4.498 4.350 -0.010 0.000 0.321 137 T C 1.749 176.433 174.700 -0.028 0.000 1.080 137 T CA 1.023 63.021 62.100 -0.170 0.000 1.132 137 T CB 0.289 68.950 68.868 -0.345 0.000 1.039 137 T HN 0.763 nan 8.240 nan 0.000 0.543 138 T N 0.297 114.816 114.554 -0.058 0.000 3.040 138 T HA 0.290 4.634 4.350 -0.010 0.000 0.250 138 T C 0.510 175.192 174.700 -0.030 0.000 1.058 138 T CA 0.099 62.188 62.100 -0.018 0.000 0.988 138 T CB -0.030 68.836 68.868 -0.004 0.000 0.993 138 T HN 0.738 nan 8.240 nan 0.000 0.519 139 T N -0.436 114.083 114.554 -0.058 0.000 2.896 139 T HA 0.731 5.075 4.350 -0.010 0.000 0.297 139 T C -1.052 173.622 174.700 -0.043 0.000 1.108 139 T CA -0.835 61.237 62.100 -0.046 0.000 1.004 139 T CB 2.120 70.957 68.868 -0.052 0.000 1.159 139 T HN 0.057 nan 8.240 nan 0.000 0.499 140 S N 0.850 116.533 115.700 -0.030 0.000 2.543 140 S HA 0.575 5.039 4.470 -0.010 0.000 0.271 140 S C -2.242 172.320 174.600 -0.064 0.000 1.148 140 S CA -1.154 57.035 58.200 -0.018 0.000 0.914 140 S CB 1.695 64.903 63.200 0.014 0.000 1.096 140 S HN 0.634 nan 8.310 nan 0.000 0.471 141 P HA 0.179 nan 4.420 nan 0.000 0.245 141 P C -0.335 176.990 177.300 0.040 0.000 1.212 141 P CA 0.126 63.198 63.100 -0.046 0.000 0.774 141 P CB -0.147 31.444 31.700 -0.183 0.000 0.999 142 D N 1.037 121.430 120.400 -0.012 0.000 2.344 142 D HA 0.063 4.697 4.640 -0.010 0.000 0.253 142 D C -0.204 176.055 176.300 -0.069 0.000 1.255 142 D CA -0.255 53.731 54.000 -0.023 0.000 0.894 142 D CB 0.550 41.331 40.800 -0.031 0.000 1.067 142 D HN -0.168 nan 8.370 nan 0.000 0.492 143 V N 4.240 124.098 119.914 -0.093 0.000 2.599 143 V HA 0.312 4.426 4.120 -0.010 0.000 0.300 143 V C -0.475 175.448 176.094 -0.285 0.000 1.034 143 V CA 0.487 62.632 62.300 -0.258 0.000 1.115 143 V CB 0.533 32.205 31.823 -0.252 0.000 0.934 143 V HN 0.674 nan 8.190 nan 0.000 0.485 144 T N 6.303 120.607 114.554 -0.417 0.000 3.170 144 T HA 0.434 4.778 4.350 -0.010 0.000 0.315 144 T C -0.898 173.613 174.700 -0.315 0.000 0.967 144 T CA -0.140 61.792 62.100 -0.279 0.000 1.024 144 T CB 0.448 69.247 68.868 -0.116 0.000 1.018 144 T HN 0.444 nan 8.240 nan 0.000 0.449 145 F N 4.474 124.455 119.950 0.052 0.000 2.411 145 F HA 0.461 4.983 4.527 -0.008 0.000 0.355 145 F C -1.405 174.438 175.800 0.070 0.000 1.117 145 F CA -1.816 56.223 58.000 0.066 0.000 1.139 145 F CB 1.043 40.077 39.000 0.058 0.000 1.120 145 F HN 0.330 nan 8.300 nan 0.000 0.493 146 P HA 0.214 nan 4.420 nan 0.000 0.277 146 P C -0.245 177.206 177.300 0.251 0.000 1.240 146 P CA -0.422 62.808 63.100 0.217 0.000 0.798 146 P CB 1.671 33.485 31.700 0.189 0.000 0.979 147 S N -0.640 115.169 115.700 0.182 0.000 2.470 147 S HA 0.038 4.502 4.470 -0.010 0.000 0.222 147 S C 0.365 175.122 174.600 0.261 0.000 1.024 147 S CA 0.448 58.736 58.200 0.147 0.000 0.931 147 S CB -0.105 63.140 63.200 0.075 0.000 0.791 147 S HN 0.538 nan 8.310 nan 0.000 0.513 148 D N 1.596 122.148 120.400 0.252 0.000 2.210 148 D HA 0.318 4.952 4.640 -0.010 0.000 0.249 148 D C -0.347 176.059 176.300 0.176 0.000 1.062 148 D CA -0.552 53.589 54.000 0.235 0.000 0.891 148 D CB 1.058 41.921 40.800 0.105 0.000 1.186 148 D HN 0.018 nan 8.370 nan 0.000 0.432 149 L N 2.294 123.537 121.223 0.033 0.000 2.540 149 L HA 0.082 4.416 4.340 -0.010 0.000 0.276 149 L C -0.355 176.278 176.870 -0.395 0.000 1.212 149 L CA 0.486 54.952 54.840 -0.623 0.000 0.893 149 L CB 0.176 41.837 42.059 -0.664 0.000 1.138 149 L HN 0.330 nan 8.230 nan 0.000 0.491 150 M N 4.528 123.877 119.600 -0.418 0.000 2.705 150 M HA 0.545 5.019 4.480 -0.010 0.000 0.311 150 M C -1.159 174.999 176.300 -0.238 0.000 1.214 150 M CA -0.050 55.116 55.300 -0.224 0.000 0.920 150 M CB 1.715 34.248 32.600 -0.111 0.000 1.687 150 M HN 0.696 nan 8.290 nan 0.000 0.481 151 c N 1.148 119.663 118.600 -0.140 0.000 2.891 151 c HA 0.896 5.460 4.570 -0.010 0.000 0.342 151 c C -1.416 172.653 174.090 -0.034 0.000 1.126 151 c CA -0.740 55.525 56.329 -0.107 0.000 1.322 151 c CB 1.616 44.057 42.510 -0.114 0.000 1.763 151 c HN 0.714 nan 8.230 nan 0.000 0.491 152 V N 3.490 123.403 119.914 -0.003 0.000 3.048 152 V HA 0.552 4.667 4.120 -0.010 0.000 0.303 152 V C -1.566 174.543 176.094 0.026 0.000 1.214 152 V CA -0.291 62.017 62.300 0.014 0.000 0.984 152 V CB 2.503 34.336 31.823 0.017 0.000 1.054 152 V HN 0.928 nan 8.190 nan 0.000 0.430 153 D N 2.300 122.712 120.400 0.020 0.000 2.181 153 D HA 0.784 5.418 4.640 -0.010 0.000 0.248 153 D C -0.893 175.412 176.300 0.009 0.000 1.020 153 D CA 0.162 54.171 54.000 0.015 0.000 0.891 153 D CB 2.064 42.872 40.800 0.013 0.000 1.187 153 D HN 0.391 nan 8.370 nan 0.000 0.443 154 V N 1.745 121.656 119.914 -0.004 0.000 3.077 154 V HA 0.285 4.399 4.120 -0.010 0.000 0.299 154 V C -1.241 174.835 176.094 -0.031 0.000 1.276 154 V CA -0.859 61.435 62.300 -0.011 0.000 0.993 154 V CB 2.629 34.449 31.823 -0.005 0.000 1.076 154 V HN 0.344 nan 8.190 nan 0.000 0.434 155 K N 3.663 124.047 120.400 -0.026 0.000 2.164 155 K HA 0.610 4.924 4.320 -0.010 0.000 0.258 155 K C -0.806 175.768 176.600 -0.043 0.000 0.951 155 K CA -0.578 55.690 56.287 -0.033 0.000 0.844 155 K CB 2.164 34.653 32.500 -0.019 0.000 1.099 155 K HN 0.534 nan 8.250 nan 0.000 0.435 156 L N 3.619 124.810 121.223 -0.054 0.000 2.453 156 L HA 0.247 4.581 4.340 -0.010 0.000 0.272 156 L C 0.281 177.137 176.870 -0.024 0.000 1.182 156 L CA 0.016 54.824 54.840 -0.054 0.000 0.858 156 L CB 0.110 42.133 42.059 -0.059 0.000 1.120 156 L HN 0.366 nan 8.230 nan 0.000 0.474 157 I N 2.231 122.795 120.570 -0.010 0.000 2.406 157 I HA 0.189 4.353 4.170 -0.010 0.000 0.290 157 I C 0.420 176.544 176.117 0.012 0.000 0.999 157 I CA -0.568 60.735 61.300 0.005 0.000 1.124 157 I CB 1.962 39.972 38.000 0.017 0.000 1.289 157 I HN 0.629 nan 8.210 nan 0.000 0.441 158 S N 5.494 121.199 115.700 0.010 0.000 2.558 158 S HA 0.130 4.594 4.470 -0.010 0.000 0.288 158 S C -1.832 172.783 174.600 0.026 0.000 1.318 158 S CA -0.749 57.459 58.200 0.014 0.000 1.056 158 S CB 0.603 63.808 63.200 0.009 0.000 0.853 158 S HN 0.428 nan 8.310 nan 0.000 0.505 159 P HA -0.181 nan 4.420 nan 0.000 0.216 159 P C 1.699 179.027 177.300 0.046 0.000 1.153 159 P CA 1.258 64.386 63.100 0.045 0.000 0.858 159 P CB 0.004 31.728 31.700 0.040 0.000 0.789 160 Q N -0.679 119.140 119.800 0.032 0.000 2.124 160 Q HA -0.186 4.148 4.340 -0.010 0.000 0.202 160 Q C 1.429 177.443 176.000 0.024 0.000 0.977 160 Q CA 1.545 57.364 55.803 0.027 0.000 0.850 160 Q CB -0.338 28.410 28.738 0.018 0.000 0.901 160 Q HN 0.241 nan 8.270 nan 0.000 0.429 161 D N -0.385 120.026 120.400 0.020 0.000 2.091 161 D HA -0.128 4.506 4.640 -0.010 0.000 0.199 161 D C 1.914 178.223 176.300 0.016 0.000 0.980 161 D CA 0.780 54.787 54.000 0.011 0.000 0.831 161 D CB -0.736 40.067 40.800 0.006 0.000 0.987 161 D HN 0.239 nan 8.370 nan 0.000 0.460 162 c N 0.551 119.174 118.600 0.039 0.000 2.413 162 c HA -0.170 4.394 4.570 -0.010 0.000 0.276 162 c C 2.853 177.000 174.090 0.095 0.000 1.248 162 c CA 1.766 58.138 56.329 0.072 0.000 1.742 162 c CB -1.097 41.482 42.510 0.116 0.000 2.017 162 c HN 0.331 nan 8.230 nan 0.000 0.481 163 T N -0.219 114.390 114.554 0.092 0.000 2.849 163 T HA -0.181 4.163 4.350 -0.010 0.000 0.270 163 T C 1.723 176.466 174.700 0.071 0.000 1.066 163 T CA 1.670 63.833 62.100 0.105 0.000 1.130 163 T CB -0.331 68.584 68.868 0.078 0.000 0.864 163 T HN 0.690 nan 8.240 nan 0.000 0.481 164 K N 0.158 120.574 120.400 0.026 0.000 2.160 164 K HA -0.064 4.250 4.320 -0.010 0.000 0.206 164 K C 2.013 178.590 176.600 -0.037 0.000 1.047 164 K CA 1.293 57.577 56.287 -0.005 0.000 0.930 164 K CB -0.066 32.422 32.500 -0.020 0.000 0.720 164 K HN 0.296 nan 8.250 nan 0.000 0.450 165 V N -0.812 119.044 119.914 -0.095 0.000 2.825 165 V HA -0.070 4.044 4.120 -0.010 0.000 0.246 165 V C 0.666 176.667 176.094 -0.156 0.000 1.068 165 V CA 0.949 63.089 62.300 -0.267 0.000 1.088 165 V CB -0.132 31.303 31.823 -0.647 0.000 0.733 165 V HN 0.192 nan 8.190 nan 0.000 0.468 166 Y N 0.016 120.368 120.300 0.086 0.000 2.719 166 Y HA 0.388 4.935 4.550 -0.006 0.000 0.251 166 Y C 1.551 177.529 175.900 0.131 0.000 1.159 166 Y CA -1.206 56.979 58.100 0.141 0.000 1.166 166 Y CB -0.027 38.550 38.460 0.195 0.000 1.219 166 Y HN 0.157 nan 8.280 nan 0.000 0.551 167 K N -0.210 120.321 120.400 0.218 0.000 1.997 167 K HA -0.076 4.238 4.320 -0.010 0.000 0.212 167 K C 1.226 177.907 176.600 0.134 0.000 1.033 167 K CA 1.132 57.505 56.287 0.145 0.000 0.950 167 K CB -0.214 32.339 32.500 0.089 0.000 0.751 167 K HN -0.002 nan 8.250 nan 0.000 0.444 168 D N 1.422 121.881 120.400 0.097 0.000 2.412 168 D HA -0.230 4.404 4.640 -0.010 0.000 0.191 168 D C 1.910 178.264 176.300 0.090 0.000 1.019 168 D CA 1.604 55.648 54.000 0.075 0.000 0.866 168 D CB -0.519 40.309 40.800 0.047 0.000 0.966 168 D HN 0.105 nan 8.370 nan 0.000 0.459 169 L N -0.065 121.222 121.223 0.107 0.000 2.187 169 L HA -0.121 4.213 4.340 -0.010 0.000 0.213 169 L C 1.103 178.073 176.870 0.167 0.000 1.100 169 L CA 0.307 55.193 54.840 0.076 0.000 0.765 169 L CB -0.424 41.636 42.059 0.002 0.000 0.904 169 L HN 0.031 nan 8.230 nan 0.000 0.437 170 L N 0.232 121.581 121.223 0.210 0.000 2.439 170 L HA 0.157 4.491 4.340 -0.010 0.000 0.269 170 L C 0.286 177.244 176.870 0.146 0.000 1.179 170 L CA 0.004 54.969 54.840 0.208 0.000 0.828 170 L CB 0.457 42.628 42.059 0.187 0.000 1.106 170 L HN 0.070 nan 8.230 nan 0.000 0.467 171 E N 0.994 121.280 120.200 0.144 0.000 2.359 171 E HA 0.160 4.504 4.350 -0.010 0.000 0.266 171 E C 0.146 176.803 176.600 0.093 0.000 0.920 171 E CA -0.646 55.818 56.400 0.107 0.000 0.788 171 E CB 1.185 30.951 29.700 0.110 0.000 1.279 171 E HN 0.547 nan 8.360 nan 0.000 0.438 172 N N -0.618 118.121 118.700 0.064 0.000 2.519 172 N HA -0.150 4.584 4.740 -0.010 0.000 0.186 172 N C 0.919 176.456 175.510 0.045 0.000 1.062 172 N CA 1.045 54.121 53.050 0.044 0.000 0.910 172 N CB -0.187 38.310 38.487 0.018 0.000 0.958 172 N HN 0.246 nan 8.380 nan 0.000 0.445 173 S N -1.753 113.994 115.700 0.077 0.000 2.540 173 S HA 0.310 4.774 4.470 -0.010 0.000 0.218 173 S C 0.488 175.207 174.600 0.197 0.000 0.977 173 S CA -0.652 57.625 58.200 0.128 0.000 0.918 173 S CB -0.104 63.193 63.200 0.161 0.000 0.806 173 S HN 0.119 nan 8.310 nan 0.000 0.496 174 M N 1.615 121.304 119.600 0.149 0.000 2.409 174 M HA 0.588 5.062 4.480 -0.010 0.000 0.329 174 M C -1.001 175.355 176.300 0.093 0.000 1.180 174 M CA -0.819 54.559 55.300 0.130 0.000 1.053 174 M CB 1.699 34.379 32.600 0.133 0.000 1.586 174 M HN 0.236 nan 8.290 nan 0.000 0.461 175 L N 1.559 122.836 121.223 0.089 0.000 2.381 175 L HA 0.644 4.978 4.340 -0.010 0.000 0.268 175 L C -1.613 175.318 176.870 0.102 0.000 0.997 175 L CA -0.183 54.704 54.840 0.078 0.000 0.818 175 L CB 1.957 44.057 42.059 0.069 0.000 1.310 175 L HN 0.806 nan 8.230 nan 0.000 0.416 176 c N 3.262 121.905 118.600 0.072 0.000 2.435 176 c HA 1.000 5.564 4.570 -0.010 0.000 0.333 176 c C 0.067 174.200 174.090 0.071 0.000 1.202 176 c CA -0.399 55.990 56.329 0.099 0.000 1.830 176 c CB 0.744 43.301 42.510 0.079 0.000 2.326 176 c HN 1.010 nan 8.230 nan 0.000 0.507 177 A N 1.704 124.600 122.820 0.126 0.000 2.549 177 A HA 1.027 5.341 4.320 -0.010 0.000 0.297 177 A C -0.389 177.248 177.584 0.089 0.000 1.061 177 A CA 0.268 52.322 52.037 0.028 0.000 0.690 177 A CB 1.561 20.454 19.000 -0.178 0.000 1.287 177 A HN 1.818 nan 8.150 nan 0.000 0.402 178 G N -0.588 108.234 108.800 0.038 0.000 2.317 178 G HA2 0.521 4.475 3.960 -0.010 0.000 0.293 178 G HA3 0.521 4.475 3.960 -0.010 0.000 0.293 178 G C -2.002 172.908 174.900 0.017 0.000 1.287 178 G CA -0.344 44.781 45.100 0.041 0.000 0.850 178 G HN 0.973 nan 8.290 nan 0.000 0.515 179 I N 1.511 122.090 120.570 0.015 0.000 2.619 179 I HA 0.422 4.586 4.170 -0.010 0.000 0.292 179 I C -1.443 174.675 176.117 0.002 0.000 1.100 179 I CA -1.938 59.366 61.300 0.006 0.000 1.043 179 I CB 2.913 40.916 38.000 0.006 0.000 1.239 179 I HN 0.397 nan 8.210 nan 0.000 0.420 180 P HA -0.319 nan 4.420 nan 0.000 0.228 180 P C 0.213 177.507 177.300 -0.010 0.000 0.798 180 P CA 2.135 65.231 63.100 -0.007 0.000 1.070 180 P CB 0.113 31.809 31.700 -0.006 0.000 0.714 181 D N -6.083 114.312 120.400 -0.009 0.000 1.693 181 D HA -0.100 4.534 4.640 -0.010 0.000 0.249 181 D C 0.491 176.788 176.300 -0.004 0.000 0.851 181 D CA 1.237 55.233 54.000 -0.007 0.000 1.265 181 D CB -1.415 39.381 40.800 -0.006 0.000 1.446 181 D HN 0.256 nan 8.370 nan 0.000 0.757 182 S N -1.149 114.551 115.700 -0.000 0.000 3.795 182 S HA -0.171 4.293 4.470 -0.010 0.000 0.634 182 S C -0.881 173.722 174.600 0.005 0.000 2.115 182 S CA 0.971 59.174 58.200 0.004 0.000 2.496 182 S CB -0.478 62.724 63.200 0.003 0.000 0.325 182 S HN 0.549 nan 8.310 nan 0.000 1.601 183 K N 1.573 121.977 120.400 0.006 0.000 3.262 183 K HA 0.403 4.717 4.320 -0.010 0.000 0.166 183 K C -1.180 175.427 176.600 0.012 0.000 1.091 183 K CA -0.264 56.028 56.287 0.008 0.000 0.798 183 K CB -0.100 32.400 32.500 0.000 0.000 0.953 183 K HN 0.623 nan 8.250 nan 0.000 0.588 184 K N 1.825 122.237 120.400 0.020 0.000 1.676 184 K HA -0.040 4.274 4.320 -0.010 0.000 0.491 184 K C -1.538 175.086 176.600 0.040 0.000 1.123 184 K CA 0.447 56.749 56.287 0.025 0.000 0.475 184 K CB -0.985 31.526 32.500 0.018 0.000 2.869 184 K HN 1.024 nan 8.250 nan 0.000 0.516 185 N N -1.639 117.090 118.700 0.048 0.000 3.485 185 N HA 0.423 5.157 4.740 -0.010 0.000 0.364 185 N C -0.715 174.834 175.510 0.066 0.000 1.437 185 N CA -0.836 52.257 53.050 0.073 0.000 0.853 185 N CB 0.501 39.043 38.487 0.092 0.000 2.213 185 N HN 0.045 nan 8.380 nan 0.000 0.471 186 A N -0.289 122.575 122.820 0.072 0.000 2.296 186 A HA 0.692 5.006 4.320 -0.010 0.000 0.264 186 A C -0.081 177.534 177.584 0.051 0.000 1.097 186 A CA -0.181 51.890 52.037 0.057 0.000 0.811 186 A CB 0.421 19.440 19.000 0.033 0.000 1.072 186 A HN 0.731 nan 8.150 nan 0.000 0.495 187 c N -0.946 117.697 118.600 0.071 0.000 3.292 187 c HA 0.402 4.966 4.570 -0.010 0.000 0.369 187 c C -0.263 173.902 174.090 0.126 0.000 1.664 187 c CA -0.960 55.425 56.329 0.094 0.000 1.204 187 c CB 0.472 43.035 42.510 0.089 0.000 1.978 187 c HN 0.951 nan 8.230 nan 0.000 0.435 188 N N 0.518 119.308 118.700 0.150 0.000 2.292 188 N HA 0.268 5.002 4.740 -0.010 0.000 0.258 188 N C 0.993 176.668 175.510 0.274 0.000 1.261 188 N CA 1.826 54.989 53.050 0.188 0.000 0.845 188 N CB 0.427 39.035 38.487 0.201 0.000 1.064 188 N HN 1.251 nan 8.380 nan 0.000 0.471 189 G N 2.339 111.257 108.800 0.196 0.000 2.217 189 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.246 189 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.246 189 G C 0.561 175.554 174.900 0.155 0.000 0.990 189 G CA 0.109 45.306 45.100 0.162 0.000 0.627 189 G HN 0.604 nan 8.290 nan 0.000 0.522 190 D N 0.941 121.431 120.400 0.149 0.000 2.305 190 D HA 0.166 4.800 4.640 -0.010 0.000 0.206 190 D C 1.423 177.781 176.300 0.096 0.000 0.974 190 D CA 0.774 54.849 54.000 0.124 0.000 0.871 190 D CB -0.027 40.834 40.800 0.101 0.000 0.947 190 D HN 0.373 nan 8.370 nan 0.000 0.516 191 S N -0.232 115.520 115.700 0.087 0.000 2.715 191 S HA 0.208 4.672 4.470 -0.010 0.000 0.318 191 S C 1.552 176.164 174.600 0.020 0.000 1.242 191 S CA 0.944 59.189 58.200 0.075 0.000 1.044 191 S CB 0.536 63.813 63.200 0.127 0.000 0.760 191 S HN 0.499 nan 8.310 nan 0.000 0.501 192 G N 2.245 111.057 108.800 0.019 0.000 2.179 192 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.260 192 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.260 192 G C 0.369 175.315 174.900 0.077 0.000 0.977 192 G CA -0.065 45.044 45.100 0.015 0.000 0.641 192 G HN 1.154 nan 8.290 nan 0.000 0.533 193 G N 0.669 109.531 108.800 0.105 0.000 2.539 193 G HA2 0.628 4.582 3.960 -0.010 0.000 0.258 193 G HA3 0.628 4.582 3.960 -0.010 0.000 0.258 193 G C -1.630 173.366 174.900 0.159 0.000 1.202 193 G CA -0.457 44.725 45.100 0.136 0.000 0.851 193 G HN 0.274 nan 8.290 nan 0.000 0.556 194 P HA 0.189 nan 4.420 nan 0.000 0.272 194 P C -0.742 176.643 177.300 0.142 0.000 1.223 194 P CA -0.241 62.955 63.100 0.159 0.000 0.784 194 P CB 1.485 33.332 31.700 0.246 0.000 0.923 195 L N 2.903 124.159 121.223 0.054 0.000 2.661 195 L HA 0.368 4.702 4.340 -0.010 0.000 0.263 195 L C -1.899 174.917 176.870 -0.090 0.000 0.956 195 L CA -0.691 54.123 54.840 -0.044 0.000 0.918 195 L CB 1.706 43.642 42.059 -0.206 0.000 1.280 195 L HN 0.066 nan 8.230 nan 0.000 0.416 196 V N 4.754 124.622 119.914 -0.076 0.000 2.482 196 V HA 0.518 4.632 4.120 -0.010 0.000 0.295 196 V C -0.419 175.627 176.094 -0.080 0.000 1.026 196 V CA -0.345 61.895 62.300 -0.099 0.000 0.856 196 V CB 1.955 33.742 31.823 -0.060 0.000 1.001 196 V HN 0.898 nan 8.190 nan 0.000 0.424 197 c N 4.540 123.083 118.600 -0.095 0.000 2.441 197 c HA 0.553 5.117 4.570 -0.010 0.000 0.318 197 c C 0.616 174.664 174.090 -0.069 0.000 1.222 197 c CA -1.497 54.788 56.329 -0.073 0.000 1.474 197 c CB 1.281 43.746 42.510 -0.075 0.000 2.125 197 c HN 1.016 nan 8.230 nan 0.000 0.479 198 R N 2.123 122.594 120.500 -0.049 0.000 2.629 198 R HA -0.081 4.253 4.340 -0.010 0.000 0.225 198 R C 1.041 177.305 176.300 -0.060 0.000 0.777 198 R CA 0.836 56.911 56.100 -0.042 0.000 0.528 198 R CB -2.033 28.246 30.300 -0.035 0.000 1.182 198 R HN 1.624 nan 8.270 nan 0.000 0.520 199 G N -2.066 106.685 108.800 -0.082 0.000 2.480 199 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.193 199 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.193 199 G C 0.135 174.918 174.900 -0.195 0.000 1.004 199 G CA -0.020 45.016 45.100 -0.107 0.000 0.696 199 G HN 0.673 nan 8.290 nan 0.000 0.478 200 T N -0.259 114.157 114.554 -0.230 0.000 3.128 200 T HA 0.468 4.812 4.350 -0.010 0.000 0.363 200 T C -1.930 172.642 174.700 -0.213 0.000 1.610 200 T CA -0.201 61.773 62.100 -0.210 0.000 1.126 200 T CB 1.260 70.053 68.868 -0.125 0.000 1.416 200 T HN 1.104 nan 8.240 nan 0.000 0.480 201 L N 4.926 126.022 121.223 -0.212 0.000 2.283 201 L HA 0.480 4.814 4.340 -0.010 0.000 0.287 201 L C 1.168 177.982 176.870 -0.092 0.000 1.073 201 L CA 0.241 54.978 54.840 -0.171 0.000 0.822 201 L CB 0.840 42.795 42.059 -0.173 0.000 1.186 201 L HN 0.631 nan 8.230 nan 0.000 0.436 202 Q N 3.783 123.531 119.800 -0.087 0.000 2.297 202 Q HA 0.392 4.726 4.340 -0.010 0.000 0.203 202 Q C 0.560 176.544 176.000 -0.027 0.000 0.931 202 Q CA 0.773 56.540 55.803 -0.060 0.000 0.885 202 Q CB 0.813 29.499 28.738 -0.088 0.000 0.991 202 Q HN 0.807 nan 8.270 nan 0.000 0.498 203 G N -0.253 108.529 108.800 -0.031 0.000 2.690 203 G HA2 0.633 4.587 3.960 -0.010 0.000 0.291 203 G HA3 0.633 4.587 3.960 -0.010 0.000 0.291 203 G C -1.608 173.376 174.900 0.140 0.000 1.403 203 G CA -0.654 44.483 45.100 0.061 0.000 0.864 203 G HN 0.019 nan 8.290 nan 0.000 0.480 204 L N 0.823 122.165 121.223 0.198 0.000 2.365 204 L HA 0.577 4.911 4.340 -0.010 0.000 0.273 204 L C 0.538 177.522 176.870 0.191 0.000 1.000 204 L CA -1.303 53.642 54.840 0.175 0.000 0.819 204 L CB 2.019 44.117 42.059 0.065 0.000 1.284 204 L HN 0.467 nan 8.230 nan 0.000 0.418 205 V N 1.576 121.564 119.914 0.123 0.000 2.599 205 V HA 0.093 4.207 4.120 -0.010 0.000 0.300 205 V C 0.652 176.691 176.094 -0.092 0.000 1.034 205 V CA 1.263 63.440 62.300 -0.205 0.000 1.115 205 V CB 1.450 33.191 31.823 -0.138 0.000 0.934 205 V HN 0.977 nan 8.190 nan 0.000 0.485 206 S N 5.457 121.039 115.700 -0.196 0.000 3.148 206 S HA 0.452 4.916 4.470 -0.010 0.000 0.246 206 S C -0.010 174.671 174.600 0.135 0.000 1.041 206 S CA 0.261 58.518 58.200 0.094 0.000 0.813 206 S CB 0.320 63.577 63.200 0.095 0.000 0.813 206 S HN 1.065 nan 8.310 nan 0.000 0.546 207 W N -0.382 120.766 121.300 -0.254 0.000 2.959 207 W HA 0.647 5.300 4.660 -0.012 0.000 0.358 207 W C -0.266 176.089 176.519 -0.273 0.000 1.228 207 W CA -0.504 56.657 57.345 -0.306 0.000 1.183 207 W CB 0.250 29.416 29.460 -0.490 0.000 1.467 207 W HN 0.444 nan 8.180 nan 0.000 0.578 208 G N 0.435 109.293 108.800 0.097 0.000 2.578 208 G HA2 0.522 4.476 3.960 -0.010 0.000 0.302 208 G HA3 0.522 4.476 3.960 -0.010 0.000 0.302 208 G C -1.009 174.022 174.900 0.219 0.000 1.243 208 G CA 0.028 45.143 45.100 0.025 0.000 0.843 208 G HN 0.813 nan 8.290 nan 0.000 0.486 209 T N -2.088 112.588 114.554 0.204 0.000 2.927 209 T HA 0.699 5.043 4.350 -0.010 0.000 0.281 209 T C -1.174 173.679 174.700 0.255 0.000 0.998 209 T CA -0.524 61.716 62.100 0.233 0.000 1.019 209 T CB 1.922 70.906 68.868 0.192 0.000 1.061 209 T HN 1.027 nan 8.240 nan 0.000 0.518 210 F N 3.260 123.250 119.950 0.066 0.000 2.539 210 F HA 0.566 5.091 4.527 -0.004 0.000 0.328 210 F C -2.297 173.524 175.800 0.035 0.000 1.148 210 F CA -2.400 55.626 58.000 0.042 0.000 0.940 210 F CB 1.044 40.064 39.000 0.034 0.000 1.194 210 F HN 0.578 nan 8.300 nan 0.000 0.438 211 P HA 0.151 nan 4.420 nan 0.000 0.272 211 P C -0.329 176.958 177.300 -0.021 0.000 1.230 211 P CA -0.269 62.603 63.100 -0.380 0.000 0.788 211 P CB 0.983 32.466 31.700 -0.362 0.000 0.949 212 c N -0.102 118.539 118.600 0.069 0.000 2.751 212 c HA 0.768 5.332 4.570 -0.010 0.000 0.248 212 c C 0.323 174.456 174.090 0.072 0.000 1.710 212 c CA 0.296 56.702 56.329 0.129 0.000 1.676 212 c CB -0.920 41.707 42.510 0.196 0.000 3.106 212 c HN 0.985 nan 8.230 nan 0.000 0.502 213 G N 1.061 109.882 108.800 0.035 0.000 2.339 213 G HA2 0.365 4.319 3.960 -0.010 0.000 0.381 213 G HA3 0.365 4.319 3.960 -0.010 0.000 0.381 213 G C -1.216 173.695 174.900 0.019 0.000 1.400 213 G CA 0.075 45.190 45.100 0.025 0.000 1.002 213 G HN 0.938 nan 8.290 nan 0.000 0.633 214 Q N -1.511 118.295 119.800 0.011 0.000 3.240 214 Q HA 0.694 5.028 4.340 -0.010 0.000 0.302 214 Q C -2.485 173.519 176.000 0.007 0.000 0.991 214 Q CA -0.973 54.834 55.803 0.005 0.000 0.728 214 Q CB 1.460 30.193 28.738 -0.009 0.000 2.946 214 Q HN 0.239 nan 8.270 nan 0.000 0.348 215 P HA 0.300 nan 4.420 nan 0.000 0.288 215 P C -0.864 176.426 177.300 -0.017 0.000 1.682 215 P CA 0.300 63.395 63.100 -0.009 0.000 1.270 215 P CB -0.191 31.501 31.700 -0.013 0.000 1.596 216 N N -1.805 116.879 118.700 -0.027 0.000 1.900 216 N HA 0.033 4.767 4.740 -0.010 0.000 0.227 216 N C -0.931 174.532 175.510 -0.078 0.000 1.411 216 N CA -0.260 52.761 53.050 -0.048 0.000 0.780 216 N CB 0.607 39.075 38.487 -0.033 0.000 1.082 216 N HN -0.274 nan 8.380 nan 0.000 0.505 217 D N 2.451 122.818 120.400 -0.056 0.000 2.440 217 D HA 0.419 5.053 4.640 -0.010 0.000 0.239 217 D C -2.514 173.818 176.300 0.054 0.000 1.084 217 D CA -1.285 52.669 54.000 -0.078 0.000 0.843 217 D CB 1.931 42.722 40.800 -0.015 0.000 1.097 217 D HN 0.200 nan 8.370 nan 0.000 0.531 218 P HA 0.252 nan 4.420 nan 0.000 0.274 218 P C 0.463 177.840 177.300 0.129 0.000 1.246 218 P CA -0.497 62.682 63.100 0.131 0.000 0.795 218 P CB 0.738 32.521 31.700 0.137 0.000 1.006 219 G N -0.235 108.599 108.800 0.058 0.000 2.527 219 G HA2 0.470 4.424 3.960 -0.010 0.000 0.248 219 G HA3 0.470 4.424 3.960 -0.010 0.000 0.248 219 G C -0.856 173.888 174.900 -0.261 0.000 1.231 219 G CA -0.270 44.750 45.100 -0.134 0.000 0.838 219 G HN 0.348 nan 8.290 nan 0.000 0.570 220 V N 0.545 120.001 119.914 -0.763 0.000 2.823 220 V HA 0.672 4.786 4.120 -0.010 0.000 0.312 220 V C -1.189 174.374 176.094 -0.885 0.000 1.072 220 V CA -0.827 60.994 62.300 -0.799 0.000 0.937 220 V CB 1.652 32.556 31.823 -1.532 0.000 1.013 220 V HN 0.727 nan 8.190 nan 0.000 0.430 221 Y N -0.335 119.811 120.300 -0.257 0.000 2.436 221 Y HA 0.358 4.902 4.550 -0.011 0.000 0.327 221 Y C 0.245 176.112 175.900 -0.054 0.000 1.138 221 Y CA -0.679 57.356 58.100 -0.108 0.000 1.042 221 Y CB 2.193 40.603 38.460 -0.082 0.000 1.302 221 Y HN 0.582 nan 8.280 nan 0.000 0.439 222 T N 3.699 118.321 114.554 0.113 0.000 2.799 222 T HA 0.035 4.379 4.350 -0.010 0.000 0.296 222 T C 0.122 174.898 174.700 0.127 0.000 0.947 222 T CA -0.210 61.937 62.100 0.079 0.000 1.141 222 T CB 0.236 69.067 68.868 -0.063 0.000 0.891 222 T HN 0.474 nan 8.240 nan 0.000 0.533 223 Q N 3.352 123.269 119.800 0.195 0.000 2.465 223 Q HA 0.049 4.383 4.340 -0.010 0.000 0.237 223 Q C 1.332 177.498 176.000 0.277 0.000 1.288 223 Q CA -0.325 55.593 55.803 0.190 0.000 0.888 223 Q CB 0.223 29.059 28.738 0.163 0.000 1.570 223 Q HN 0.563 nan 8.270 nan 0.000 0.532 224 V N 1.386 121.405 119.914 0.175 0.000 2.370 224 V HA -0.385 3.729 4.120 -0.010 0.000 0.252 224 V C 2.230 178.461 176.094 0.229 0.000 1.068 224 V CA 1.905 64.322 62.300 0.194 0.000 1.061 224 V CB -0.541 31.333 31.823 0.085 0.000 0.656 224 V HN 0.937 nan 8.190 nan 0.000 0.455 225 c N 0.548 119.226 118.600 0.130 0.000 2.397 225 c HA -0.223 4.341 4.570 -0.010 0.000 0.282 225 c C 2.274 176.393 174.090 0.049 0.000 1.252 225 c CA 1.605 57.975 56.329 0.069 0.000 1.811 225 c CB -1.226 41.304 42.510 0.034 0.000 2.027 225 c HN 0.573 nan 8.230 nan 0.000 0.503 226 K N -1.574 118.857 120.400 0.052 0.000 2.399 226 K HA 0.183 4.497 4.320 -0.010 0.000 0.204 226 K C 0.243 176.593 176.600 -0.418 0.000 1.023 226 K CA 0.198 56.367 56.287 -0.197 0.000 1.127 226 K CB 0.174 32.469 32.500 -0.342 0.000 0.856 226 K HN 0.511 nan 8.250 nan 0.000 0.514 227 F N 0.237 120.216 119.950 0.049 0.000 2.798 227 F HA -0.014 4.506 4.527 -0.010 0.000 0.328 227 F C 2.148 178.065 175.800 0.195 0.000 1.098 227 F CA -0.024 58.047 58.000 0.119 0.000 1.172 227 F CB 0.436 39.484 39.000 0.080 0.000 1.072 227 F HN -0.042 nan 8.300 nan 0.000 0.555 228 T N -1.605 113.092 114.554 0.238 0.000 2.778 228 T HA -0.294 4.050 4.350 -0.010 0.000 0.269 228 T C 2.036 176.809 174.700 0.123 0.000 1.050 228 T CA 1.875 64.067 62.100 0.154 0.000 1.137 228 T CB -0.155 68.758 68.868 0.075 0.000 0.860 228 T HN 0.118 nan 8.240 nan 0.000 0.468 229 K N 0.475 120.952 120.400 0.128 0.000 1.985 229 K HA -0.102 4.212 4.320 -0.010 0.000 0.210 229 K C 1.955 178.641 176.600 0.143 0.000 1.047 229 K CA 1.651 57.998 56.287 0.101 0.000 0.932 229 K CB -1.078 31.476 32.500 0.089 0.000 0.716 229 K HN 0.571 nan 8.250 nan 0.000 0.439 230 W N 1.215 122.558 121.300 0.073 0.000 2.318 230 W HA -0.229 4.425 4.660 -0.009 0.000 0.313 230 W C 1.558 178.101 176.519 0.040 0.000 1.221 230 W CA 2.329 59.734 57.345 0.100 0.000 1.266 230 W CB -0.368 29.256 29.460 0.273 0.000 1.150 230 W HN 0.162 nan 8.180 nan 0.000 0.496 231 I N 1.414 122.070 120.570 0.143 0.000 2.053 231 I HA -0.495 3.669 4.170 -0.010 0.000 0.236 231 I C 2.284 178.148 176.117 -0.423 0.000 1.038 231 I CA 2.424 63.611 61.300 -0.188 0.000 1.304 231 I CB -0.912 37.116 38.000 0.046 0.000 1.023 231 I HN 0.201 nan 8.210 nan 0.000 0.395 232 N N 0.093 118.644 118.700 -0.247 0.000 2.396 232 N HA -0.138 4.596 4.740 -0.010 0.000 0.180 232 N C 1.123 176.450 175.510 -0.305 0.000 1.028 232 N CA 0.976 53.858 53.050 -0.279 0.000 0.893 232 N CB -0.321 38.069 38.487 -0.161 0.000 0.967 232 N HN 0.459 nan 8.380 nan 0.000 0.440 233 D N 1.660 121.892 120.400 -0.280 0.000 2.097 233 D HA -0.086 4.548 4.640 -0.010 0.000 0.195 233 D C 1.603 177.655 176.300 -0.414 0.000 0.989 233 D CA 1.349 55.186 54.000 -0.272 0.000 0.827 233 D CB -0.313 40.379 40.800 -0.181 0.000 0.966 233 D HN 0.226 nan 8.370 nan 0.000 0.456 234 T N 1.606 115.759 114.554 -0.669 0.000 2.897 234 T HA -0.101 4.243 4.350 -0.010 0.000 0.271 234 T C 1.185 175.469 174.700 -0.693 0.000 1.084 234 T CA 0.587 62.231 62.100 -0.760 0.000 1.123 234 T CB -0.138 67.961 68.868 -1.283 0.000 0.865 234 T HN 0.215 nan 8.240 nan 0.000 0.496 235 M N 2.755 121.900 119.600 -0.759 0.000 2.105 235 M HA 0.456 4.930 4.480 -0.010 0.000 0.350 235 M C -0.437 175.693 176.300 -0.283 0.000 1.308 235 M CA -0.631 54.267 55.300 -0.671 0.000 1.108 235 M CB 0.159 32.211 32.600 -0.913 0.000 1.622 235 M HN 0.057 nan 8.290 nan 0.000 0.468 236 K N 3.175 123.503 120.400 -0.120 0.000 3.896 236 K HA -0.116 4.198 4.320 -0.010 0.000 0.955 236 K C -1.064 175.372 176.600 -0.272 0.000 1.356 236 K CA 0.630 56.872 56.287 -0.075 0.000 1.298 236 K CB -2.446 30.041 32.500 -0.022 0.000 2.979 236 K HN 0.900 nan 8.250 nan 0.000 0.197 237 H N 1.806 120.812 119.070 -0.106 0.000 2.477 237 H HA -0.196 4.354 4.556 -0.010 0.000 0.270 237 H C 0.885 176.327 175.328 0.189 0.000 0.728 237 H CA 1.554 57.596 56.048 -0.010 0.000 0.877 237 H CB -0.333 29.334 29.762 -0.159 0.000 1.447 237 H HN 0.857 nan 8.280 nan 0.000 0.260 238 H N 0.000 119.231 119.070 0.268 0.000 2.539 238 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 238 H CA 0.000 56.133 56.048 0.142 0.000 1.023 238 H CB 0.000 29.822 29.762 0.100 0.000 1.292 238 H HN 0.000 nan 8.280 nan 0.000 0.496