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 1hyr_1_C DATA FIRST_RESID 0 DATA SEQUENCE MEPHSLRYNL TVLSWDGSVQ SGFLTEVHLD GQPFLRcDRQ KcRAKPQGQW DATA SEQUENCE AEDVLGNKTW DRETRDLTGN GKDLRMTLAH IKDQKEGLHS LQEIRVcEIH DATA SEQUENCE EDNSTRSSQH FYYDGELFLS QNLETKEWTM PQSSRAQTLA MNVRNFLKED DATA SEQUENCE AMKTKTHYHA MHADcLQELR RYLKSGVVLR RTVPPMVNVT RSEASEGNIT DATA SEQUENCE VTcRASGFYP WNITLSWRQD GVSLSHDTQQ WGDVLPDGNG TYQTWVATRI DATA SEQUENCE CQGEEQRFTc YMEHSGNHST HPVPS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.272 176.300 -0.046 0.000 1.140 0 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 0 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 1 E N 3.352 123.523 120.200 -0.049 0.000 2.390 1 E HA 0.506 4.849 4.350 -0.011 0.000 0.261 1 E C -2.577 173.974 176.600 -0.081 0.000 1.076 1 E CA -1.447 54.931 56.400 -0.036 0.000 0.905 1 E CB 0.483 30.171 29.700 -0.021 0.000 0.984 1 E HN 0.332 nan 8.360 nan 0.000 0.427 2 P HA 0.069 nan 4.420 nan 0.000 0.278 2 P C -0.729 176.491 177.300 -0.133 0.000 1.238 2 P CA -0.194 62.872 63.100 -0.057 0.000 0.794 2 P CB 0.635 32.419 31.700 0.139 0.000 0.955 3 H N 0.508 119.576 119.070 -0.004 0.000 2.732 3 H HA 0.305 4.854 4.556 -0.012 0.000 0.351 3 H C 0.823 176.123 175.328 -0.046 0.000 1.090 3 H CA 0.429 56.466 56.048 -0.019 0.000 1.431 3 H CB 0.751 30.499 29.762 -0.023 0.000 1.447 3 H HN 0.515 nan 8.280 nan 0.000 0.582 4 S N 2.599 118.349 115.700 0.084 0.000 2.618 4 S HA 0.597 5.060 4.470 -0.011 0.000 0.277 4 S C -1.283 173.315 174.600 -0.003 0.000 1.138 4 S CA -0.977 57.234 58.200 0.018 0.000 0.844 4 S CB 2.321 65.524 63.200 0.004 0.000 1.127 4 S HN 0.350 nan 8.310 nan 0.000 0.474 5 L N 0.968 122.175 121.223 -0.026 0.000 2.464 5 L HA 0.738 5.072 4.340 -0.011 0.000 0.266 5 L C -0.878 175.928 176.870 -0.107 0.000 0.965 5 L CA -0.341 54.451 54.840 -0.081 0.000 0.833 5 L CB 2.011 44.036 42.059 -0.056 0.000 1.296 5 L HN 0.970 nan 8.230 nan 0.000 0.405 6 R N 3.943 124.341 120.500 -0.170 0.000 2.538 6 R HA 0.448 4.781 4.340 -0.011 0.000 0.292 6 R C -2.027 174.161 176.300 -0.188 0.000 1.008 6 R CA -0.497 55.533 56.100 -0.116 0.000 0.896 6 R CB 1.373 31.628 30.300 -0.075 0.000 1.187 6 R HN 0.687 nan 8.270 nan 0.000 0.440 7 Y N 2.453 122.778 120.300 0.041 0.000 2.331 7 Y HA 0.332 4.876 4.550 -0.011 0.000 0.338 7 Y C 0.393 176.295 175.900 0.003 0.000 0.992 7 Y CA -0.757 57.368 58.100 0.041 0.000 1.121 7 Y CB 1.640 40.125 38.460 0.042 0.000 1.184 7 Y HN 0.438 nan 8.280 nan 0.000 0.469 8 N N 3.947 122.726 118.700 0.130 0.000 2.623 8 N HA 0.206 4.940 4.740 -0.011 0.000 0.256 8 N C -2.022 173.529 175.510 0.067 0.000 1.045 8 N CA -0.509 52.571 53.050 0.049 0.000 0.863 8 N CB 0.947 39.412 38.487 -0.037 0.000 1.182 8 N HN 0.625 nan 8.380 nan 0.000 0.523 9 L N 2.811 124.071 121.223 0.061 0.000 2.307 9 L HA 0.680 5.013 4.340 -0.011 0.000 0.282 9 L C -0.588 176.320 176.870 0.065 0.000 1.051 9 L CA 0.171 55.047 54.840 0.059 0.000 0.804 9 L CB 1.418 43.483 42.059 0.009 0.000 1.197 9 L HN 0.403 nan 8.230 nan 0.000 0.431 10 T N 4.937 119.550 114.554 0.099 0.000 2.928 10 T HA 0.628 4.971 4.350 -0.011 0.000 0.296 10 T C -0.872 173.924 174.700 0.159 0.000 1.000 10 T CA -0.432 61.736 62.100 0.114 0.000 0.989 10 T CB 1.478 70.402 68.868 0.094 0.000 1.005 10 T HN 0.635 nan 8.240 nan 0.000 0.442 11 V N 1.810 121.815 119.914 0.152 0.000 2.815 11 V HA 0.858 4.971 4.120 -0.011 0.000 0.314 11 V C -0.936 175.253 176.094 0.159 0.000 1.064 11 V CA -1.043 61.366 62.300 0.181 0.000 0.952 11 V CB 1.617 33.532 31.823 0.153 0.000 1.020 11 V HN 0.794 nan 8.190 nan 0.000 0.439 12 L N 2.872 124.194 121.223 0.164 0.000 2.333 12 L HA 0.918 5.251 4.340 -0.011 0.000 0.263 12 L C -0.136 176.835 176.870 0.168 0.000 1.014 12 L CA -0.469 54.462 54.840 0.151 0.000 0.820 12 L CB 2.483 44.624 42.059 0.137 0.000 1.352 12 L HN 1.051 nan 8.230 nan 0.000 0.421 13 S N -0.500 115.313 115.700 0.188 0.000 2.546 13 S HA 0.544 5.007 4.470 -0.011 0.000 0.274 13 S C -1.831 172.931 174.600 0.270 0.000 1.121 13 S CA -0.758 57.566 58.200 0.206 0.000 0.887 13 S CB 2.299 65.598 63.200 0.166 0.000 1.094 13 S HN 0.722 nan 8.310 nan 0.000 0.474 14 W N 2.998 124.340 121.300 0.070 0.000 2.475 14 W HA 0.327 4.980 4.660 -0.010 0.000 0.320 14 W C -1.104 175.454 176.519 0.065 0.000 1.022 14 W CA -0.257 57.120 57.345 0.053 0.000 1.240 14 W CB 0.779 30.255 29.460 0.027 0.000 1.328 14 W HN 0.978 nan 8.180 nan 0.000 0.439 15 D N 3.945 124.063 120.400 -0.471 0.000 2.723 15 D HA -0.173 4.460 4.640 -0.011 0.000 0.236 15 D C 1.155 177.414 176.300 -0.068 0.000 1.138 15 D CA 2.169 55.996 54.000 -0.289 0.000 0.676 15 D CB -1.240 39.407 40.800 -0.256 0.000 1.069 15 D HN 0.952 nan 8.370 nan 0.000 0.430 16 G N -0.720 108.076 108.800 -0.007 0.000 2.179 16 G HA2 -0.312 3.642 3.960 -0.011 0.000 0.260 16 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.260 16 G C 0.335 175.260 174.900 0.042 0.000 0.977 16 G CA 0.639 45.746 45.100 0.011 0.000 0.641 16 G HN 0.863 nan 8.290 nan 0.000 0.533 17 S N 0.377 116.127 115.700 0.083 0.000 2.434 17 S HA 0.539 5.002 4.470 -0.011 0.000 0.318 17 S C 0.658 175.335 174.600 0.130 0.000 1.062 17 S CA -0.301 57.962 58.200 0.105 0.000 1.116 17 S CB 0.791 64.070 63.200 0.131 0.000 0.977 17 S HN 0.803 nan 8.310 nan 0.000 0.480 18 V N 7.302 127.279 119.914 0.106 0.000 2.434 18 V HA 0.040 4.153 4.120 -0.011 0.000 0.281 18 V C 0.897 177.068 176.094 0.128 0.000 1.005 18 V CA 0.098 62.471 62.300 0.121 0.000 1.089 18 V CB -0.065 31.821 31.823 0.106 0.000 0.978 18 V HN 0.803 nan 8.190 nan 0.000 0.474 19 Q N 3.216 123.101 119.800 0.141 0.000 2.474 19 Q HA 0.122 4.455 4.340 -0.011 0.000 0.256 19 Q C 1.214 177.288 176.000 0.124 0.000 1.048 19 Q CA -0.092 55.783 55.803 0.120 0.000 0.922 19 Q CB 0.473 29.278 28.738 0.112 0.000 1.288 19 Q HN 0.761 nan 8.270 nan 0.000 0.484 20 S N 0.542 116.289 115.700 0.078 0.000 2.371 20 S HA -0.022 4.441 4.470 -0.011 0.000 0.224 20 S C 0.874 175.467 174.600 -0.011 0.000 1.029 20 S CA 0.715 58.950 58.200 0.059 0.000 0.978 20 S CB -0.123 63.086 63.200 0.014 0.000 0.833 20 S HN 0.752 nan 8.310 nan 0.000 0.466 21 G N 1.330 110.093 108.800 -0.062 0.000 2.476 21 G HA2 0.523 4.476 3.960 -0.011 0.000 0.269 21 G HA3 0.523 4.476 3.960 -0.011 0.000 0.269 21 G C -0.589 174.270 174.900 -0.067 0.000 1.195 21 G CA -0.534 44.440 45.100 -0.209 0.000 0.843 21 G HN 0.306 nan 8.290 nan 0.000 0.545 22 F N -0.513 119.460 119.950 0.039 0.000 2.662 22 F HA 0.781 5.302 4.527 -0.011 0.000 0.312 22 F C -1.306 174.515 175.800 0.035 0.000 1.113 22 F CA -1.898 56.129 58.000 0.045 0.000 0.951 22 F CB 1.748 40.782 39.000 0.057 0.000 1.344 22 F HN 0.522 nan 8.300 nan 0.000 0.462 23 L N 0.888 122.304 121.223 0.322 0.000 2.381 23 L HA 0.887 5.220 4.340 -0.011 0.000 0.268 23 L C -1.027 175.963 176.870 0.200 0.000 0.997 23 L CA -0.052 54.908 54.840 0.199 0.000 0.818 23 L CB 2.556 44.679 42.059 0.105 0.000 1.310 23 L HN 0.843 nan 8.230 nan 0.000 0.416 24 T N 2.961 117.614 114.554 0.164 0.000 2.881 24 T HA 0.457 4.800 4.350 -0.011 0.000 0.291 24 T C -1.033 173.732 174.700 0.109 0.000 0.990 24 T CA -0.544 61.642 62.100 0.143 0.000 0.976 24 T CB 1.207 70.175 68.868 0.166 0.000 0.970 24 T HN 0.563 nan 8.240 nan 0.000 0.438 25 E N 2.029 122.295 120.200 0.109 0.000 2.133 25 E HA 0.518 4.861 4.350 -0.011 0.000 0.274 25 E C -0.755 175.941 176.600 0.159 0.000 0.930 25 E CA -0.784 55.690 56.400 0.123 0.000 0.770 25 E CB 1.794 31.579 29.700 0.140 0.000 1.104 25 E HN 0.293 nan 8.360 nan 0.000 0.403 26 V N 3.994 123.985 119.914 0.128 0.000 2.398 26 V HA 0.241 4.354 4.120 -0.011 0.000 0.286 26 V C -0.222 175.977 176.094 0.175 0.000 1.026 26 V CA -0.650 61.689 62.300 0.064 0.000 0.868 26 V CB 0.936 32.757 31.823 -0.005 0.000 0.982 26 V HN 0.679 nan 8.190 nan 0.000 0.443 27 H N 4.312 123.322 119.070 -0.100 0.000 2.489 27 H HA 0.514 5.064 4.556 -0.011 0.000 0.343 27 H C -1.183 174.068 175.328 -0.129 0.000 1.086 27 H CA -0.848 55.161 56.048 -0.064 0.000 1.198 27 H CB 2.683 32.413 29.762 -0.054 0.000 1.490 27 H HN 0.414 nan 8.280 nan 0.000 0.504 28 L N 3.865 125.031 121.223 -0.095 0.000 2.305 28 L HA 0.197 4.530 4.340 -0.011 0.000 0.284 28 L C -0.221 176.585 176.870 -0.106 0.000 1.013 28 L CA -0.264 54.441 54.840 -0.226 0.000 0.819 28 L CB 0.683 42.357 42.059 -0.641 0.000 1.227 28 L HN 0.679 nan 8.230 nan 0.000 0.417 29 D N 4.574 124.957 120.400 -0.028 0.000 2.701 29 D HA -0.191 4.442 4.640 -0.011 0.000 0.235 29 D C 1.149 177.482 176.300 0.055 0.000 1.155 29 D CA 1.670 55.696 54.000 0.045 0.000 0.649 29 D CB -1.099 39.754 40.800 0.088 0.000 1.050 29 D HN 1.202 nan 8.370 nan 0.000 0.425 30 G N -1.327 107.510 108.800 0.063 0.000 2.148 30 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.254 30 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.254 30 G C 0.075 175.039 174.900 0.107 0.000 0.981 30 G CA 0.341 45.504 45.100 0.104 0.000 0.670 30 G HN 0.409 nan 8.290 nan 0.000 0.528 31 Q N -0.262 119.547 119.800 0.015 0.000 2.345 31 Q HA 0.456 4.789 4.340 -0.011 0.000 0.268 31 Q C -2.728 173.085 176.000 -0.312 0.000 1.054 31 Q CA -2.099 53.652 55.803 -0.086 0.000 0.835 31 Q CB 2.103 30.799 28.738 -0.070 0.000 1.339 31 Q HN 0.105 nan 8.270 nan 0.000 0.447 32 P HA 0.036 nan 4.420 nan 0.000 0.265 32 P C -0.478 176.699 177.300 -0.205 0.000 1.222 32 P CA 0.561 63.303 63.100 -0.597 0.000 0.767 32 P CB 0.050 31.564 31.700 -0.311 0.000 0.801 33 F N 4.214 123.936 119.950 -0.380 0.000 2.537 33 F HA 0.329 4.849 4.527 -0.012 0.000 0.277 33 F C 0.044 175.676 175.800 -0.279 0.000 1.013 33 F CA 0.228 58.063 58.000 -0.275 0.000 1.332 33 F CB 0.581 39.391 39.000 -0.316 0.000 1.108 33 F HN 0.061 nan 8.300 nan 0.000 0.679 34 L N 1.240 122.239 121.223 -0.373 0.000 2.393 34 L HA 0.559 4.892 4.340 -0.011 0.000 0.260 34 L C -1.108 175.623 176.870 -0.231 0.000 1.002 34 L CA -1.097 53.445 54.840 -0.496 0.000 0.818 34 L CB 2.231 43.902 42.059 -0.647 0.000 1.369 34 L HN -0.159 nan 8.230 nan 0.000 0.412 35 R N 1.229 121.598 120.500 -0.218 0.000 2.514 35 R HA 0.537 4.870 4.340 -0.011 0.000 0.296 35 R C -1.799 174.446 176.300 -0.091 0.000 1.012 35 R CA -0.465 55.575 56.100 -0.100 0.000 0.897 35 R CB 1.810 32.062 30.300 -0.079 0.000 1.184 35 R HN 0.619 nan 8.270 nan 0.000 0.440 36 c N 2.109 120.695 118.600 -0.023 0.000 2.431 36 c HA 0.368 4.931 4.570 -0.011 0.000 0.321 36 c C 0.390 174.506 174.090 0.043 0.000 1.202 36 c CA -1.142 55.189 56.329 0.005 0.000 1.398 36 c CB 1.048 43.582 42.510 0.040 0.000 2.047 36 c HN 0.831 nan 8.230 nan 0.000 0.465 37 D N 1.625 122.018 120.400 -0.011 0.000 2.475 37 D HA 0.241 4.874 4.640 -0.011 0.000 0.286 37 D C 1.275 177.453 176.300 -0.203 0.000 1.205 37 D CA -0.787 53.166 54.000 -0.079 0.000 1.092 37 D CB 0.347 41.090 40.800 -0.094 0.000 1.147 37 D HN 0.463 nan 8.370 nan 0.000 0.575 38 R N -1.156 119.075 120.500 -0.449 0.000 2.148 38 R HA -0.107 4.226 4.340 -0.011 0.000 0.227 38 R C 1.877 178.037 176.300 -0.233 0.000 1.103 38 R CA 1.482 57.167 56.100 -0.692 0.000 0.983 38 R CB 0.009 29.863 30.300 -0.743 0.000 0.874 38 R HN 0.442 nan 8.270 nan 0.000 0.451 39 Q N -0.495 119.222 119.800 -0.138 0.000 2.042 39 Q HA 0.131 4.464 4.340 -0.011 0.000 0.194 39 Q C 0.224 176.222 176.000 -0.003 0.000 0.978 39 Q CA 0.997 56.769 55.803 -0.051 0.000 0.828 39 Q CB 0.350 29.060 28.738 -0.047 0.000 0.901 39 Q HN -0.040 nan 8.270 nan 0.000 0.461 40 K N -0.989 119.408 120.400 -0.005 0.000 2.444 40 K HA 0.505 4.819 4.320 -0.011 0.000 0.252 40 K C -1.576 175.027 176.600 0.005 0.000 0.993 40 K CA -0.834 55.466 56.287 0.022 0.000 0.847 40 K CB 1.966 34.484 32.500 0.030 0.000 1.340 40 K HN 0.152 nan 8.250 nan 0.000 0.446 41 c N 1.317 119.921 118.600 0.006 0.000 2.358 41 c HA 0.611 5.174 4.570 -0.011 0.000 0.342 41 c C -0.570 173.447 174.090 -0.122 0.000 1.234 41 c CA -0.574 55.691 56.329 -0.107 0.000 1.969 41 c CB 0.382 42.772 42.510 -0.200 0.000 2.346 41 c HN 0.770 nan 8.230 nan 0.000 0.525 42 R N 1.361 121.731 120.500 -0.217 0.000 2.651 42 R HA 0.649 4.982 4.340 -0.011 0.000 0.278 42 R C -0.825 175.325 176.300 -0.250 0.000 1.010 42 R CA -0.334 55.693 56.100 -0.122 0.000 0.896 42 R CB 1.533 31.807 30.300 -0.043 0.000 1.211 42 R HN 0.807 nan 8.270 nan 0.000 0.456 43 A N 2.697 125.457 122.820 -0.100 0.000 2.388 43 A HA 0.288 4.602 4.320 -0.011 0.000 0.257 43 A C -0.380 177.155 177.584 -0.082 0.000 1.095 43 A CA -0.192 51.758 52.037 -0.145 0.000 0.791 43 A CB 0.368 19.446 19.000 0.131 0.000 1.029 43 A HN 0.539 nan 8.150 nan 0.000 0.489 44 K N 3.131 123.469 120.400 -0.105 0.000 2.183 44 K HA 0.385 4.698 4.320 -0.011 0.000 0.274 44 K C -2.367 174.250 176.600 0.028 0.000 1.009 44 K CA -1.634 54.625 56.287 -0.046 0.000 0.888 44 K CB 0.810 33.263 32.500 -0.078 0.000 1.078 44 K HN 0.553 nan 8.250 nan 0.000 0.459 45 P HA -0.245 nan 4.420 nan 0.000 0.270 45 P C 0.251 177.607 177.300 0.093 0.000 1.181 45 P CA 0.801 63.945 63.100 0.073 0.000 0.767 45 P CB 0.422 32.144 31.700 0.036 0.000 0.799 46 Q N -1.274 118.598 119.800 0.120 0.000 2.452 46 Q HA -0.163 4.170 4.340 -0.011 0.000 0.160 46 Q C 0.818 176.878 176.000 0.100 0.000 0.566 46 Q CA 1.151 57.007 55.803 0.088 0.000 1.310 46 Q CB -2.307 26.445 28.738 0.024 0.000 1.039 46 Q HN 0.613 nan 8.270 nan 0.000 1.064 47 G N 1.694 110.640 108.800 0.242 0.000 3.208 47 G HA2 -0.363 3.590 3.960 -0.011 0.000 1.016 47 G HA3 -0.363 3.590 3.960 -0.011 0.000 1.016 47 G C 0.453 175.131 174.900 -0.370 0.000 1.026 47 G CA 1.358 46.467 45.100 0.014 0.000 0.854 47 G HN 0.563 nan 8.290 nan 0.000 1.121 48 Q N -1.124 118.099 119.800 -0.963 0.000 2.217 48 Q HA 0.069 4.402 4.340 -0.011 0.000 0.217 48 Q C 1.535 177.211 176.000 -0.540 0.000 0.844 48 Q CA 0.071 55.455 55.803 -0.699 0.000 0.957 48 Q CB 0.194 28.451 28.738 -0.801 0.000 1.127 48 Q HN 0.812 nan 8.270 nan 0.000 0.503 49 W N 0.301 121.613 121.300 0.021 0.000 3.049 49 W HA 0.421 5.074 4.660 -0.012 0.000 0.286 49 W C 1.199 177.721 176.519 0.005 0.000 1.008 49 W CA 0.903 58.254 57.345 0.011 0.000 1.886 49 W CB -0.682 28.785 29.460 0.011 0.000 1.229 49 W HN 0.130 nan 8.180 nan 0.000 0.524 50 A N -0.131 122.886 122.820 0.329 0.000 4.293 50 A HA -0.169 4.144 4.320 -0.011 0.000 0.175 50 A C 0.741 178.403 177.584 0.130 0.000 1.264 50 A CA 1.170 53.310 52.037 0.171 0.000 1.349 50 A CB -1.856 17.200 19.000 0.093 0.000 0.910 50 A HN 0.387 nan 8.150 nan 0.000 0.737 51 E N -1.873 118.413 120.200 0.143 0.000 2.870 51 E HA 0.174 4.517 4.350 -0.011 0.000 0.185 51 E C 1.092 177.702 176.600 0.017 0.000 1.084 51 E CA 0.407 56.845 56.400 0.062 0.000 1.246 51 E CB 0.442 30.169 29.700 0.045 0.000 1.382 51 E HN 0.627 nan 8.360 nan 0.000 0.492 52 D N -0.875 119.500 120.400 -0.042 0.000 3.633 52 D HA -0.158 4.475 4.640 -0.011 0.000 0.526 52 D C 1.456 177.619 176.300 -0.229 0.000 0.373 52 D CA 1.083 55.015 54.000 -0.113 0.000 0.958 52 D CB -0.809 39.952 40.800 -0.065 0.000 1.418 52 D HN 0.145 nan 8.370 nan 0.000 0.228 53 V N 2.503 122.294 119.914 -0.204 0.000 2.982 53 V HA 0.068 4.182 4.120 -0.011 0.000 0.265 53 V C 1.783 177.649 176.094 -0.379 0.000 1.122 53 V CA 1.036 63.196 62.300 -0.233 0.000 1.143 53 V CB -2.034 29.702 31.823 -0.144 0.000 0.726 53 V HN 0.380 nan 8.190 nan 0.000 0.507 54 L N 0.181 120.999 121.223 -0.676 0.000 2.587 54 L HA 0.238 4.571 4.340 -0.011 0.000 0.315 54 L C 1.082 177.566 176.870 -0.644 0.000 1.288 54 L CA 1.136 55.361 54.840 -1.026 0.000 0.849 54 L CB -0.675 40.038 42.059 -2.242 0.000 1.080 54 L HN 0.179 nan 8.230 nan 0.000 0.541 55 G N 1.652 110.164 108.800 -0.479 0.000 2.843 55 G HA2 0.045 3.998 3.960 -0.011 0.000 0.275 55 G HA3 0.045 3.998 3.960 -0.011 0.000 0.275 55 G C 0.652 175.190 174.900 -0.603 0.000 0.709 55 G CA 0.064 44.936 45.100 -0.380 0.000 2.089 55 G HN 0.918 nan 8.290 nan 0.000 0.571 56 N N 1.182 119.476 118.700 -0.677 0.000 2.058 56 N HA -0.113 4.620 4.740 -0.011 0.000 0.191 56 N C 2.137 177.169 175.510 -0.797 0.000 1.037 56 N CA 0.933 53.386 53.050 -0.996 0.000 0.848 56 N CB -0.093 38.068 38.487 -0.544 0.000 1.021 56 N HN 0.222 nan 8.380 nan 0.000 0.422 57 K N 0.271 120.450 120.400 -0.368 0.000 2.385 57 K HA -0.138 4.176 4.320 -0.011 0.000 0.202 57 K C 1.417 177.949 176.600 -0.112 0.000 1.044 57 K CA 1.401 57.587 56.287 -0.168 0.000 0.933 57 K CB -0.957 31.477 32.500 -0.111 0.000 0.744 57 K HN 0.546 nan 8.250 nan 0.000 0.479 58 T N -3.745 110.675 114.554 -0.222 0.000 3.163 58 T HA -0.099 4.244 4.350 -0.011 0.000 0.260 58 T C 1.506 176.325 174.700 0.198 0.000 1.156 58 T CA 0.272 62.345 62.100 -0.045 0.000 1.072 58 T CB -0.550 68.278 68.868 -0.066 0.000 0.937 58 T HN 0.401 nan 8.240 nan 0.000 0.528 59 W N 1.519 122.840 121.300 0.035 0.000 2.961 59 W HA 0.055 4.708 4.660 -0.011 0.000 0.240 59 W C 1.268 177.813 176.519 0.044 0.000 1.305 59 W CA -0.807 56.558 57.345 0.034 0.000 1.465 59 W CB 0.021 29.468 29.460 -0.022 0.000 1.135 59 W HN 0.287 nan 8.180 nan 0.000 0.688 60 D N 0.221 120.776 120.400 0.258 0.000 2.117 60 D HA -0.145 4.488 4.640 -0.011 0.000 0.198 60 D C 1.982 178.380 176.300 0.162 0.000 0.982 60 D CA 1.130 55.229 54.000 0.164 0.000 0.828 60 D CB -0.276 40.584 40.800 0.101 0.000 0.967 60 D HN 0.165 nan 8.370 nan 0.000 0.464 61 R N 0.834 121.444 120.500 0.184 0.000 2.094 61 R HA -0.146 4.187 4.340 -0.011 0.000 0.239 61 R C 2.139 178.541 176.300 0.170 0.000 1.137 61 R CA 1.633 57.831 56.100 0.162 0.000 0.943 61 R CB 0.061 30.469 30.300 0.181 0.000 0.850 61 R HN 0.194 nan 8.270 nan 0.000 0.433 62 E N -0.734 119.605 120.200 0.232 0.000 2.150 62 E HA -0.133 4.210 4.350 -0.011 0.000 0.193 62 E C 1.845 178.526 176.600 0.136 0.000 0.985 62 E CA 1.493 58.009 56.400 0.192 0.000 0.814 62 E CB -0.564 29.253 29.700 0.195 0.000 0.752 62 E HN 0.299 nan 8.360 nan 0.000 0.466 63 T N 1.532 116.172 114.554 0.142 0.000 2.708 63 T HA -0.142 4.201 4.350 -0.011 0.000 0.266 63 T C 1.926 176.691 174.700 0.108 0.000 1.037 63 T CA 1.501 63.671 62.100 0.118 0.000 1.146 63 T CB -0.169 68.771 68.868 0.120 0.000 0.865 63 T HN 0.174 nan 8.240 nan 0.000 0.435 64 R N 0.693 121.254 120.500 0.101 0.000 2.083 64 R HA -0.143 4.191 4.340 -0.011 0.000 0.237 64 R C 1.919 178.261 176.300 0.070 0.000 1.137 64 R CA 1.940 58.089 56.100 0.081 0.000 0.951 64 R CB -0.179 30.164 30.300 0.072 0.000 0.851 64 R HN 0.352 nan 8.270 nan 0.000 0.434 65 D N 0.120 120.556 120.400 0.061 0.000 2.162 65 D HA -0.076 4.557 4.640 -0.011 0.000 0.205 65 D C 2.003 178.310 176.300 0.012 0.000 0.964 65 D CA 0.856 54.870 54.000 0.024 0.000 0.847 65 D CB -0.096 40.701 40.800 -0.004 0.000 0.988 65 D HN 0.250 nan 8.370 nan 0.000 0.480 66 L N 0.840 122.087 121.223 0.040 0.000 2.265 66 L HA -0.103 4.230 4.340 -0.011 0.000 0.215 66 L C 2.302 179.225 176.870 0.088 0.000 1.117 66 L CA 0.890 55.758 54.840 0.046 0.000 0.782 66 L CB -0.502 41.618 42.059 0.101 0.000 0.914 66 L HN -0.001 nan 8.230 nan 0.000 0.441 67 T N -0.479 114.163 114.554 0.146 0.000 2.896 67 T HA -0.046 4.297 4.350 -0.011 0.000 0.263 67 T C 1.932 176.702 174.700 0.118 0.000 1.050 67 T CA 1.118 63.371 62.100 0.255 0.000 1.140 67 T CB -0.323 68.688 68.868 0.238 0.000 0.877 67 T HN 0.520 nan 8.240 nan 0.000 0.457 68 G N 2.371 111.208 108.800 0.062 0.000 2.421 68 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.216 68 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.216 68 G C 1.632 176.515 174.900 -0.029 0.000 1.171 68 G CA 0.663 45.781 45.100 0.030 0.000 0.775 68 G HN 0.387 nan 8.290 nan 0.000 0.543 69 N N 1.210 119.871 118.700 -0.064 0.000 2.188 69 N HA -0.070 4.663 4.740 -0.011 0.000 0.184 69 N C 2.311 177.685 175.510 -0.226 0.000 1.018 69 N CA 1.240 54.232 53.050 -0.096 0.000 0.858 69 N CB -0.812 37.617 38.487 -0.096 0.000 0.989 69 N HN 0.320 nan 8.380 nan 0.000 0.426 70 G N 1.353 109.882 108.800 -0.451 0.000 2.421 70 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.216 70 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.216 70 G C 1.640 175.994 174.900 -0.910 0.000 1.171 70 G CA 0.708 45.067 45.100 -1.236 0.000 0.775 70 G HN 0.301 nan 8.290 nan 0.000 0.543 71 K N 0.214 120.379 120.400 -0.393 0.000 2.057 71 K HA -0.068 4.245 4.320 -0.011 0.000 0.207 71 K C 2.220 178.816 176.600 -0.006 0.000 1.049 71 K CA 1.358 57.617 56.287 -0.046 0.000 0.931 71 K CB -0.110 32.443 32.500 0.089 0.000 0.714 71 K HN 0.130 nan 8.250 nan 0.000 0.440 72 D N 1.034 121.433 120.400 -0.002 0.000 2.123 72 D HA -0.175 4.459 4.640 -0.011 0.000 0.196 72 D C 1.732 178.098 176.300 0.110 0.000 0.992 72 D CA 0.777 54.832 54.000 0.091 0.000 0.833 72 D CB -0.157 40.704 40.800 0.101 0.000 0.954 72 D HN 0.068 nan 8.370 nan 0.000 0.455 73 L N 0.667 121.906 121.223 0.027 0.000 2.265 73 L HA -0.102 4.231 4.340 -0.011 0.000 0.215 73 L C 2.211 179.110 176.870 0.048 0.000 1.117 73 L CA 0.999 55.874 54.840 0.060 0.000 0.782 73 L CB -0.062 42.003 42.059 0.010 0.000 0.914 73 L HN 0.037 nan 8.230 nan 0.000 0.441 74 R N -0.734 119.783 120.500 0.029 0.000 2.073 74 R HA -0.122 4.211 4.340 -0.011 0.000 0.229 74 R C 2.130 178.473 176.300 0.072 0.000 1.120 74 R CA 1.169 57.314 56.100 0.075 0.000 0.967 74 R CB -0.204 30.165 30.300 0.116 0.000 0.862 74 R HN 0.402 nan 8.270 nan 0.000 0.436 75 M N -0.175 119.485 119.600 0.099 0.000 2.229 75 M HA -0.107 4.366 4.480 -0.011 0.000 0.264 75 M C 1.966 178.236 176.300 -0.049 0.000 1.063 75 M CA 1.513 56.898 55.300 0.142 0.000 1.114 75 M CB -0.309 32.472 32.600 0.302 0.000 1.387 75 M HN 0.089 nan 8.290 nan 0.000 0.420 76 T N 1.190 115.612 114.554 -0.219 0.000 2.777 76 T HA -0.087 4.256 4.350 -0.011 0.000 0.266 76 T C 1.803 176.333 174.700 -0.282 0.000 1.040 76 T CA 0.881 62.600 62.100 -0.634 0.000 1.141 76 T CB -0.212 68.515 68.868 -0.234 0.000 0.868 76 T HN 0.363 nan 8.240 nan 0.000 0.444 77 L N 0.805 121.994 121.223 -0.055 0.000 2.083 77 L HA -0.079 4.254 4.340 -0.011 0.000 0.209 77 L C 2.765 179.625 176.870 -0.016 0.000 1.083 77 L CA 1.281 56.136 54.840 0.026 0.000 0.752 77 L CB -0.598 41.520 42.059 0.098 0.000 0.899 77 L HN 0.284 nan 8.230 nan 0.000 0.433 78 A N -1.348 121.453 122.820 -0.032 0.000 2.019 78 A HA -0.243 4.071 4.320 -0.011 0.000 0.219 78 A C 1.895 179.383 177.584 -0.160 0.000 1.164 78 A CA 1.307 53.299 52.037 -0.074 0.000 0.644 78 A CB -0.751 18.208 19.000 -0.068 0.000 0.805 78 A HN 0.584 nan 8.150 nan 0.000 0.449 79 H N -1.283 117.666 119.070 -0.202 0.000 2.551 79 H HA 0.206 4.754 4.556 -0.013 0.000 0.266 79 H C -0.113 175.106 175.328 -0.182 0.000 0.977 79 H CA 0.281 56.218 56.048 -0.184 0.000 1.163 79 H CB 0.166 29.766 29.762 -0.269 0.000 1.381 79 H HN 0.369 nan 8.280 nan 0.000 0.581 80 I N 2.959 123.470 120.570 -0.097 0.000 2.281 80 I HA 0.044 4.208 4.170 -0.011 0.000 0.293 80 I C -0.162 175.858 176.117 -0.161 0.000 1.085 80 I CA -0.349 60.847 61.300 -0.173 0.000 1.257 80 I CB 0.510 38.378 38.000 -0.220 0.000 1.430 80 I HN -0.254 nan 8.210 nan 0.000 0.489 81 K N 4.977 125.280 120.400 -0.161 0.000 2.248 81 K HA 0.324 4.638 4.320 -0.011 0.000 0.281 81 K C -0.664 175.829 176.600 -0.178 0.000 1.054 81 K CA -0.418 55.783 56.287 -0.143 0.000 0.903 81 K CB 1.478 33.911 32.500 -0.111 0.000 1.077 81 K HN 0.413 nan 8.250 nan 0.000 0.474 82 D N 2.108 122.398 120.400 -0.184 0.000 2.649 82 D HA 0.120 4.753 4.640 -0.011 0.000 0.249 82 D C -0.621 175.599 176.300 -0.134 0.000 1.112 82 D CA -0.369 53.506 54.000 -0.207 0.000 0.850 82 D CB 1.236 41.816 40.800 -0.367 0.000 1.399 82 D HN 0.273 nan 8.370 nan 0.000 0.503 83 Q N 2.473 122.220 119.800 -0.089 0.000 2.579 83 Q HA 0.208 4.541 4.340 -0.011 0.000 0.344 83 Q C -0.330 175.658 176.000 -0.020 0.000 0.997 83 Q CA 0.026 55.798 55.803 -0.052 0.000 0.991 83 Q CB 0.608 29.318 28.738 -0.047 0.000 1.279 83 Q HN 0.091 nan 8.270 nan 0.000 0.420 84 K N 1.374 121.785 120.400 0.018 0.000 2.507 84 K HA 0.209 4.522 4.320 -0.011 0.000 0.252 84 K C -0.516 176.118 176.600 0.058 0.000 0.943 84 K CA -0.318 56.007 56.287 0.063 0.000 0.808 84 K CB 1.580 34.165 32.500 0.141 0.000 1.142 84 K HN 0.221 nan 8.250 nan 0.000 0.426 85 E N 0.996 121.151 120.200 -0.075 0.000 2.470 85 E HA 0.185 4.528 4.350 -0.011 0.000 0.258 85 E C 0.718 177.061 176.600 -0.428 0.000 1.295 85 E CA 0.455 56.716 56.400 -0.232 0.000 1.032 85 E CB 0.228 29.808 29.700 -0.200 0.000 0.980 85 E HN 0.831 nan 8.360 nan 0.000 0.500 86 G N -0.389 107.862 108.800 -0.916 0.000 2.568 86 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.222 86 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.222 86 G C -0.774 173.368 174.900 -1.264 0.000 1.321 86 G CA -0.494 43.764 45.100 -1.403 0.000 0.893 86 G HN 0.425 nan 8.290 nan 0.000 0.569 87 L N 0.490 121.371 121.223 -0.570 0.000 2.399 87 L HA 0.784 5.117 4.340 -0.011 0.000 0.266 87 L C 0.303 176.870 176.870 -0.505 0.000 1.114 87 L CA -0.686 54.084 54.840 -0.115 0.000 0.804 87 L CB 1.253 43.427 42.059 0.193 0.000 1.146 87 L HN 0.790 nan 8.230 nan 0.000 0.451 88 H N 0.235 119.294 119.070 -0.019 0.000 3.046 88 H HA 0.433 4.983 4.556 -0.010 0.000 0.363 88 H C -1.094 174.170 175.328 -0.106 0.000 1.203 88 H CA -0.609 55.357 56.048 -0.136 0.000 1.169 88 H CB 2.041 31.739 29.762 -0.107 0.000 1.851 88 H HN 0.548 nan 8.280 nan 0.000 0.546 89 S N 1.993 117.630 115.700 -0.104 0.000 2.569 89 S HA 0.690 5.153 4.470 -0.011 0.000 0.280 89 S C -1.702 172.894 174.600 -0.007 0.000 1.111 89 S CA -0.876 57.315 58.200 -0.015 0.000 0.887 89 S CB 2.101 65.306 63.200 0.009 0.000 1.095 89 S HN 0.475 nan 8.310 nan 0.000 0.476 90 L N 1.388 122.699 121.223 0.146 0.000 2.409 90 L HA 0.594 4.928 4.340 -0.011 0.000 0.272 90 L C -1.180 175.843 176.870 0.256 0.000 0.980 90 L CA -0.111 54.904 54.840 0.291 0.000 0.826 90 L CB 1.881 44.146 42.059 0.343 0.000 1.268 90 L HN 0.917 nan 8.230 nan 0.000 0.407 91 Q N 3.540 123.522 119.800 0.304 0.000 2.365 91 Q HA 0.501 4.834 4.340 -0.011 0.000 0.269 91 Q C -1.293 174.785 176.000 0.129 0.000 1.061 91 Q CA -0.631 55.291 55.803 0.199 0.000 0.816 91 Q CB 2.804 31.642 28.738 0.166 0.000 1.325 91 Q HN 0.589 nan 8.270 nan 0.000 0.446 92 E N 3.406 123.594 120.200 -0.021 0.000 2.182 92 E HA 0.342 4.685 4.350 -0.011 0.000 0.258 92 E C -1.335 175.186 176.600 -0.131 0.000 0.879 92 E CA -0.407 55.816 56.400 -0.296 0.000 0.754 92 E CB 0.850 30.371 29.700 -0.299 0.000 1.162 92 E HN 0.565 nan 8.360 nan 0.000 0.419 93 I N 4.858 125.378 120.570 -0.082 0.000 2.330 93 I HA 0.377 4.541 4.170 -0.011 0.000 0.289 93 I C 0.062 176.217 176.117 0.064 0.000 1.001 93 I CA -0.612 60.714 61.300 0.042 0.000 1.193 93 I CB 1.253 39.321 38.000 0.114 0.000 1.345 93 I HN 0.286 nan 8.210 nan 0.000 0.461 94 R N 5.203 125.760 120.500 0.096 0.000 2.393 94 R HA 0.747 5.080 4.340 -0.011 0.000 0.310 94 R C -1.097 175.308 176.300 0.175 0.000 0.968 94 R CA -0.713 55.455 56.100 0.114 0.000 0.867 94 R CB 2.704 33.066 30.300 0.102 0.000 1.124 94 R HN 0.420 nan 8.270 nan 0.000 0.450 95 V N 3.464 123.453 119.914 0.124 0.000 2.888 95 V HA 0.663 4.776 4.120 -0.011 0.000 0.309 95 V C -1.056 175.066 176.094 0.047 0.000 1.114 95 V CA -0.547 61.807 62.300 0.091 0.000 0.940 95 V CB 1.698 33.568 31.823 0.078 0.000 1.021 95 V HN 1.077 nan 8.190 nan 0.000 0.426 96 c N 3.532 122.142 118.600 0.017 0.000 2.994 96 c HA 0.954 5.517 4.570 -0.011 0.000 0.304 96 c C -0.769 173.288 174.090 -0.055 0.000 1.273 96 c CA -0.588 55.721 56.329 -0.035 0.000 1.537 96 c CB 1.404 43.872 42.510 -0.070 0.000 2.001 96 c HN 0.989 nan 8.230 nan 0.000 0.471 97 E N 0.375 120.508 120.200 -0.111 0.000 2.383 97 E HA 0.662 5.006 4.350 -0.011 0.000 0.275 97 E C -1.598 174.839 176.600 -0.272 0.000 0.918 97 E CA -0.623 55.669 56.400 -0.181 0.000 0.764 97 E CB 2.616 32.167 29.700 -0.248 0.000 1.252 97 E HN 0.668 nan 8.360 nan 0.000 0.449 98 I N 2.558 122.982 120.570 -0.244 0.000 2.439 98 I HA 0.246 4.409 4.170 -0.011 0.000 0.283 98 I C -0.328 175.677 176.117 -0.187 0.000 1.023 98 I CA -0.686 60.504 61.300 -0.183 0.000 1.100 98 I CB 0.860 38.855 38.000 -0.008 0.000 1.238 98 I HN 0.382 nan 8.210 nan 0.000 0.445 99 H N 4.662 123.738 119.070 0.010 0.000 2.505 99 H HA 0.245 4.794 4.556 -0.012 0.000 0.358 99 H C 0.784 176.109 175.328 -0.006 0.000 1.304 99 H CA -0.382 55.659 56.048 -0.011 0.000 1.393 99 H CB 0.915 30.672 29.762 -0.009 0.000 1.591 99 H HN 0.547 nan 8.280 nan 0.000 0.595 100 E N 0.406 120.684 120.200 0.131 0.000 2.049 100 E HA -0.221 4.122 4.350 -0.011 0.000 0.198 100 E C 0.907 177.546 176.600 0.065 0.000 1.007 100 E CA 1.847 58.285 56.400 0.063 0.000 0.809 100 E CB -0.177 29.542 29.700 0.031 0.000 0.749 100 E HN 0.625 nan 8.360 nan 0.000 0.450 101 D N -0.099 120.344 120.400 0.072 0.000 2.403 101 D HA -0.117 4.517 4.640 -0.011 0.000 0.227 101 D C -0.043 176.294 176.300 0.061 0.000 0.995 101 D CA 0.550 54.584 54.000 0.057 0.000 0.928 101 D CB -0.679 40.151 40.800 0.049 0.000 0.887 101 D HN 0.279 nan 8.370 nan 0.000 0.529 102 N N -1.339 117.403 118.700 0.071 0.000 2.828 102 N HA -0.213 4.520 4.740 -0.011 0.000 0.248 102 N C -0.683 174.856 175.510 0.048 0.000 1.044 102 N CA 0.520 53.601 53.050 0.052 0.000 0.851 102 N CB -0.882 37.630 38.487 0.041 0.000 1.136 102 N HN 0.451 nan 8.380 nan 0.000 0.572 103 S N -0.331 115.416 115.700 0.079 0.000 2.603 103 S HA 0.543 5.006 4.470 -0.011 0.000 0.268 103 S C 0.534 175.158 174.600 0.039 0.000 1.317 103 S CA 0.128 58.377 58.200 0.082 0.000 1.012 103 S CB 2.002 65.278 63.200 0.127 0.000 0.926 103 S HN 0.257 nan 8.310 nan 0.000 0.539 104 T N -0.799 113.771 114.554 0.027 0.000 2.940 104 T HA 0.783 5.126 4.350 -0.011 0.000 0.288 104 T C -0.673 174.021 174.700 -0.010 0.000 1.045 104 T CA -1.021 61.048 62.100 -0.052 0.000 1.018 104 T CB 1.445 70.292 68.868 -0.035 0.000 1.151 104 T HN 0.803 nan 8.240 nan 0.000 0.529 105 R N -0.038 120.422 120.500 -0.066 0.000 2.651 105 R HA 0.693 5.026 4.340 -0.011 0.000 0.278 105 R C -1.545 174.746 176.300 -0.016 0.000 1.010 105 R CA -0.299 55.806 56.100 0.009 0.000 0.896 105 R CB 2.178 32.514 30.300 0.060 0.000 1.211 105 R HN 1.168 nan 8.270 nan 0.000 0.456 106 S N 0.567 116.278 115.700 0.018 0.000 2.548 106 S HA 0.682 5.145 4.470 -0.011 0.000 0.278 106 S C -1.245 173.356 174.600 0.002 0.000 1.150 106 S CA -0.733 57.469 58.200 0.002 0.000 0.907 106 S CB 1.432 64.603 63.200 -0.048 0.000 1.108 106 S HN 0.709 nan 8.310 nan 0.000 0.459 107 S N 1.323 117.019 115.700 -0.007 0.000 2.671 107 S HA 0.788 5.251 4.470 -0.011 0.000 0.277 107 S C -1.441 173.064 174.600 -0.158 0.000 1.165 107 S CA -0.832 57.303 58.200 -0.109 0.000 0.822 107 S CB 1.889 65.039 63.200 -0.082 0.000 1.150 107 S HN 1.087 nan 8.310 nan 0.000 0.479 108 Q N 0.376 119.939 119.800 -0.396 0.000 2.274 108 Q HA 0.496 4.829 4.340 -0.011 0.000 0.268 108 Q C -2.102 173.569 176.000 -0.549 0.000 1.015 108 Q CA -0.407 55.204 55.803 -0.320 0.000 0.775 108 Q CB 1.177 29.802 28.738 -0.189 0.000 1.256 108 Q HN 0.915 nan 8.270 nan 0.000 0.442 109 H N 2.277 121.249 119.070 -0.163 0.000 2.637 109 H HA 0.507 5.056 4.556 -0.011 0.000 0.363 109 H C -1.427 173.671 175.328 -0.382 0.000 1.131 109 H CA -0.362 55.584 56.048 -0.169 0.000 1.183 109 H CB 1.303 31.050 29.762 -0.025 0.000 1.637 109 H HN 0.422 nan 8.280 nan 0.000 0.531 110 F N 1.973 121.756 119.950 -0.279 0.000 2.458 110 F HA 0.394 4.916 4.527 -0.008 0.000 0.336 110 F C -0.781 174.645 175.800 -0.623 0.000 1.114 110 F CA -0.610 57.131 58.000 -0.432 0.000 0.987 110 F CB 0.953 39.437 39.000 -0.862 0.000 1.130 110 F HN 0.446 nan 8.300 nan 0.000 0.458 111 Y N 2.229 122.616 120.300 0.145 0.000 2.409 111 Y HA 0.419 4.962 4.550 -0.010 0.000 0.343 111 Y C -1.116 175.132 175.900 0.580 0.000 0.973 111 Y CA -1.293 56.992 58.100 0.309 0.000 1.064 111 Y CB 1.776 40.332 38.460 0.160 0.000 1.207 111 Y HN 0.517 nan 8.280 nan 0.000 0.452 112 Y N 3.067 123.747 120.300 0.633 0.000 2.331 112 Y HA 0.342 4.886 4.550 -0.009 0.000 0.334 112 Y C -0.247 175.825 175.900 0.286 0.000 0.960 112 Y CA -1.173 57.167 58.100 0.400 0.000 1.130 112 Y CB 1.019 39.566 38.460 0.146 0.000 1.164 112 Y HN 0.745 nan 8.280 nan 0.000 0.458 113 D N 4.579 124.824 120.400 -0.259 0.000 2.701 113 D HA -0.210 4.424 4.640 -0.011 0.000 0.235 113 D C 1.184 177.524 176.300 0.068 0.000 1.155 113 D CA 2.077 56.000 54.000 -0.128 0.000 0.649 113 D CB -1.097 39.617 40.800 -0.143 0.000 1.050 113 D HN 1.188 nan 8.370 nan 0.000 0.425 114 G N -1.361 107.524 108.800 0.141 0.000 2.284 114 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.247 114 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.247 114 G C 0.081 175.167 174.900 0.311 0.000 1.012 114 G CA 0.373 45.572 45.100 0.165 0.000 0.618 114 G HN 0.408 nan 8.290 nan 0.000 0.521 115 E N 0.355 120.766 120.200 0.352 0.000 2.216 115 E HA 0.537 4.880 4.350 -0.011 0.000 0.279 115 E C 0.097 176.907 176.600 0.349 0.000 0.997 115 E CA -0.889 55.721 56.400 0.349 0.000 0.817 115 E CB 2.158 32.012 29.700 0.257 0.000 1.096 115 E HN 0.381 nan 8.360 nan 0.000 0.393 116 L N 3.469 124.757 121.223 0.107 0.000 2.426 116 L HA 0.096 4.429 4.340 -0.011 0.000 0.271 116 L C 0.173 177.049 176.870 0.010 0.000 1.169 116 L CA 0.503 55.110 54.840 -0.389 0.000 0.836 116 L CB -0.015 41.787 42.059 -0.430 0.000 1.112 116 L HN 0.608 nan 8.230 nan 0.000 0.465 117 F N 3.902 123.804 119.950 -0.080 0.000 2.912 117 F HA 0.552 5.072 4.527 -0.012 0.000 0.357 117 F C -0.858 174.962 175.800 0.034 0.000 1.003 117 F CA -0.631 57.372 58.000 0.005 0.000 1.132 117 F CB 0.118 39.133 39.000 0.025 0.000 1.055 117 F HN 0.388 nan 8.300 nan 0.000 0.572 118 L N 1.366 122.380 121.223 -0.349 0.000 2.518 118 L HA 0.804 5.137 4.340 -0.011 0.000 0.257 118 L C -1.159 175.722 176.870 0.019 0.000 0.980 118 L CA -0.448 54.346 54.840 -0.077 0.000 0.837 118 L CB 2.214 44.225 42.059 -0.080 0.000 1.410 118 L HN 0.351 nan 8.230 nan 0.000 0.410 119 S N 2.292 118.078 115.700 0.144 0.000 2.578 119 S HA 0.665 5.128 4.470 -0.011 0.000 0.272 119 S C -1.594 172.936 174.600 -0.117 0.000 1.145 119 S CA -0.790 57.391 58.200 -0.032 0.000 0.835 119 S CB 1.623 64.770 63.200 -0.088 0.000 1.104 119 S HN 0.925 nan 8.310 nan 0.000 0.458 120 Q N 0.934 120.480 119.800 -0.423 0.000 2.289 120 Q HA 0.395 4.728 4.340 -0.011 0.000 0.270 120 Q C -1.502 174.223 176.000 -0.459 0.000 1.038 120 Q CA -0.420 55.014 55.803 -0.616 0.000 0.812 120 Q CB 1.663 29.597 28.738 -1.341 0.000 1.300 120 Q HN 0.860 nan 8.270 nan 0.000 0.427 121 N N 4.278 122.783 118.700 -0.326 0.000 2.405 121 N HA 0.118 4.852 4.740 -0.011 0.000 0.260 121 N C 0.549 175.932 175.510 -0.210 0.000 1.152 121 N CA -0.030 52.901 53.050 -0.197 0.000 0.948 121 N CB 0.534 38.948 38.487 -0.121 0.000 1.111 121 N HN 0.688 nan 8.380 nan 0.000 0.485 122 L N 2.364 123.503 121.223 -0.141 0.000 2.622 122 L HA -0.018 4.315 4.340 -0.011 0.000 0.233 122 L C 1.733 178.587 176.870 -0.026 0.000 1.156 122 L CA 0.384 55.181 54.840 -0.072 0.000 0.866 122 L CB -0.185 41.898 42.059 0.039 0.000 0.980 122 L HN 0.671 nan 8.230 nan 0.000 0.448 123 E N -0.342 119.838 120.200 -0.034 0.000 2.057 123 E HA -0.093 4.250 4.350 -0.011 0.000 0.190 123 E C 2.262 178.776 176.600 -0.143 0.000 0.969 123 E CA 1.811 58.168 56.400 -0.072 0.000 0.812 123 E CB -0.153 29.549 29.700 0.003 0.000 0.777 123 E HN 0.440 nan 8.360 nan 0.000 0.455 124 T N -1.310 113.177 114.554 -0.111 0.000 3.054 124 T HA 0.038 4.381 4.350 -0.011 0.000 0.259 124 T C 0.725 175.351 174.700 -0.125 0.000 1.092 124 T CA 0.209 62.248 62.100 -0.101 0.000 1.121 124 T CB 0.185 69.011 68.868 -0.069 0.000 0.912 124 T HN -0.092 nan 8.240 nan 0.000 0.489 125 K N 0.561 120.847 120.400 -0.190 0.000 3.291 125 K HA -0.127 4.187 4.320 -0.011 0.000 0.290 125 K C -0.819 175.624 176.600 -0.262 0.000 1.235 125 K CA 0.701 56.836 56.287 -0.254 0.000 0.848 125 K CB -2.349 30.073 32.500 -0.131 0.000 1.295 125 K HN 0.683 nan 8.250 nan 0.000 0.497 126 E N 0.101 120.166 120.200 -0.225 0.000 2.113 126 E HA 0.249 4.592 4.350 -0.011 0.000 0.273 126 E C -0.243 176.273 176.600 -0.139 0.000 0.924 126 E CA -0.710 55.620 56.400 -0.117 0.000 0.764 126 E CB 0.518 30.191 29.700 -0.045 0.000 1.104 126 E HN 0.068 nan 8.360 nan 0.000 0.406 127 W N 1.923 123.165 121.300 -0.096 0.000 2.137 127 W HA 0.249 4.906 4.660 -0.006 0.000 0.344 127 W C 0.776 177.260 176.519 -0.059 0.000 1.286 127 W CA 0.199 57.489 57.345 -0.092 0.000 1.240 127 W CB 0.925 30.324 29.460 -0.101 0.000 1.141 127 W HN 0.247 nan 8.180 nan 0.000 0.579 128 T N 3.747 118.428 114.554 0.212 0.000 2.923 128 T HA 0.681 5.024 4.350 -0.011 0.000 0.311 128 T C -0.927 173.844 174.700 0.118 0.000 1.183 128 T CA -1.046 61.126 62.100 0.120 0.000 1.020 128 T CB 0.532 69.438 68.868 0.064 0.000 1.165 128 T HN 0.460 nan 8.240 nan 0.000 0.482 129 M N 2.737 122.390 119.600 0.088 0.000 2.433 129 M HA 0.638 5.111 4.480 -0.011 0.000 0.290 129 M C -3.025 173.315 176.300 0.066 0.000 1.173 129 M CA -2.001 53.348 55.300 0.083 0.000 0.905 129 M CB 1.011 33.661 32.600 0.083 0.000 1.692 129 M HN 0.299 nan 8.290 nan 0.000 0.462 130 P HA 0.083 nan 4.420 nan 0.000 0.268 130 P C -0.811 176.519 177.300 0.049 0.000 1.208 130 P CA 0.034 63.170 63.100 0.060 0.000 0.777 130 P CB 0.377 32.120 31.700 0.072 0.000 0.875 131 Q N -0.005 119.818 119.800 0.039 0.000 3.254 131 Q HA 0.271 4.604 4.340 -0.011 0.000 0.315 131 Q C -0.152 175.864 176.000 0.026 0.000 1.405 131 Q CA -0.209 55.610 55.803 0.028 0.000 0.966 131 Q CB -0.222 28.530 28.738 0.023 0.000 1.706 131 Q HN 0.152 nan 8.270 nan 0.000 0.525 132 S N -0.187 115.530 115.700 0.029 0.000 2.594 132 S HA 0.289 4.752 4.470 -0.011 0.000 0.296 132 S C 0.607 175.212 174.600 0.009 0.000 1.124 132 S CA -0.586 57.628 58.200 0.024 0.000 1.011 132 S CB 1.603 64.826 63.200 0.038 0.000 1.016 132 S HN 0.413 nan 8.310 nan 0.000 0.485 133 S N 4.249 119.949 115.700 -0.000 0.000 2.369 133 S HA -0.220 4.243 4.470 -0.011 0.000 0.225 133 S C 1.905 176.487 174.600 -0.030 0.000 1.043 133 S CA 1.850 60.041 58.200 -0.015 0.000 1.074 133 S CB -0.504 62.687 63.200 -0.015 0.000 0.962 133 S HN 0.830 nan 8.310 nan 0.000 0.433 134 R N 1.353 121.836 120.500 -0.027 0.000 2.081 134 R HA -0.075 4.258 4.340 -0.011 0.000 0.235 134 R C 2.374 178.629 176.300 -0.075 0.000 1.131 134 R CA 1.369 57.437 56.100 -0.053 0.000 0.960 134 R CB -0.526 29.757 30.300 -0.029 0.000 0.856 134 R HN 0.392 nan 8.270 nan 0.000 0.436 135 A N 0.541 123.350 122.820 -0.019 0.000 1.930 135 A HA -0.181 4.132 4.320 -0.011 0.000 0.217 135 A C 2.033 179.620 177.584 0.004 0.000 1.175 135 A CA 1.356 53.405 52.037 0.019 0.000 0.627 135 A CB -0.374 18.686 19.000 0.099 0.000 0.815 135 A HN 0.494 nan 8.150 nan 0.000 0.443 136 Q N -0.592 119.202 119.800 -0.010 0.000 2.167 136 Q HA -0.118 4.215 4.340 -0.011 0.000 0.202 136 Q C 2.315 178.274 176.000 -0.068 0.000 0.970 136 Q CA 1.990 57.781 55.803 -0.020 0.000 0.855 136 Q CB -0.282 28.445 28.738 -0.019 0.000 0.911 136 Q HN 0.919 nan 8.270 nan 0.000 0.438 137 T N -1.130 113.362 114.554 -0.104 0.000 2.701 137 T HA -0.119 4.224 4.350 -0.011 0.000 0.263 137 T C 1.835 176.411 174.700 -0.205 0.000 1.040 137 T CA 0.778 62.794 62.100 -0.140 0.000 1.147 137 T CB -0.538 68.241 68.868 -0.148 0.000 0.865 137 T HN 0.155 nan 8.240 nan 0.000 0.426 138 L N 1.398 122.436 121.223 -0.308 0.000 1.990 138 L HA -0.115 4.218 4.340 -0.011 0.000 0.213 138 L C 3.384 180.048 176.870 -0.345 0.000 1.072 138 L CA 1.575 56.094 54.840 -0.534 0.000 0.755 138 L CB -0.939 40.532 42.059 -0.981 0.000 0.889 138 L HN 0.443 nan 8.230 nan 0.000 0.432 139 A N -0.379 122.390 122.820 -0.085 0.000 1.873 139 A HA -0.288 4.026 4.320 -0.011 0.000 0.218 139 A C 2.245 179.779 177.584 -0.083 0.000 1.193 139 A CA 2.183 54.281 52.037 0.102 0.000 0.629 139 A CB -0.507 18.563 19.000 0.116 0.000 0.826 139 A HN 0.337 nan 8.150 nan 0.000 0.447 140 M N -0.409 119.121 119.600 -0.116 0.000 2.149 140 M HA -0.149 4.324 4.480 -0.011 0.000 0.261 140 M C 1.866 178.080 176.300 -0.143 0.000 1.064 140 M CA 1.572 56.787 55.300 -0.142 0.000 1.102 140 M CB -2.093 30.439 32.600 -0.115 0.000 1.369 140 M HN 0.714 nan 8.290 nan 0.000 0.408 141 N N 0.145 118.758 118.700 -0.145 0.000 2.043 141 N HA -0.141 4.592 4.740 -0.011 0.000 0.193 141 N C 1.583 177.027 175.510 -0.109 0.000 1.037 141 N CA 1.503 54.475 53.050 -0.130 0.000 0.851 141 N CB 0.269 38.646 38.487 -0.183 0.000 1.027 141 N HN 0.102 nan 8.380 nan 0.000 0.422 142 V N 0.497 120.327 119.914 -0.140 0.000 2.379 142 V HA -0.120 3.994 4.120 -0.011 0.000 0.245 142 V C 2.392 178.389 176.094 -0.162 0.000 1.044 142 V CA 1.462 63.681 62.300 -0.135 0.000 1.036 142 V CB -0.566 31.149 31.823 -0.179 0.000 0.664 142 V HN 0.302 nan 8.190 nan 0.000 0.453 143 R N 0.476 120.801 120.500 -0.291 0.000 2.096 143 R HA -0.120 4.213 4.340 -0.011 0.000 0.235 143 R C 2.200 178.333 176.300 -0.278 0.000 1.127 143 R CA 1.549 57.378 56.100 -0.451 0.000 0.968 143 R CB -0.266 29.668 30.300 -0.609 0.000 0.861 143 R HN 0.509 nan 8.270 nan 0.000 0.440 144 N N -0.356 118.238 118.700 -0.177 0.000 2.171 144 N HA -0.168 4.565 4.740 -0.011 0.000 0.184 144 N C 1.501 176.956 175.510 -0.092 0.000 1.021 144 N CA 1.222 54.197 53.050 -0.125 0.000 0.854 144 N CB -0.263 38.170 38.487 -0.089 0.000 0.994 144 N HN 0.204 nan 8.380 nan 0.000 0.426 145 F N 1.963 121.779 119.950 -0.223 0.000 2.134 145 F HA -0.057 4.462 4.527 -0.014 0.000 0.299 145 F C 2.035 177.704 175.800 -0.220 0.000 1.097 145 F CA 1.050 58.880 58.000 -0.284 0.000 1.264 145 F CB -0.363 38.402 39.000 -0.392 0.000 1.001 145 F HN -0.084 nan 8.300 nan 0.000 0.479 146 L N 0.120 121.244 121.223 -0.164 0.000 2.131 146 L HA -0.186 4.147 4.340 -0.011 0.000 0.210 146 L C 2.449 179.179 176.870 -0.234 0.000 1.092 146 L CA 1.392 56.103 54.840 -0.216 0.000 0.759 146 L CB -0.610 41.477 42.059 0.047 0.000 0.903 146 L HN 0.143 nan 8.230 nan 0.000 0.435 147 K N -0.096 120.188 120.400 -0.194 0.000 2.005 147 K HA -0.105 4.208 4.320 -0.011 0.000 0.206 147 K C 2.022 178.516 176.600 -0.177 0.000 1.044 147 K CA 1.307 57.505 56.287 -0.149 0.000 0.942 147 K CB 0.025 32.448 32.500 -0.128 0.000 0.727 147 K HN 0.287 nan 8.250 nan 0.000 0.439 148 E N 0.623 120.710 120.200 -0.189 0.000 2.030 148 E HA -0.111 4.232 4.350 -0.011 0.000 0.189 148 E C 1.610 178.078 176.600 -0.220 0.000 0.974 148 E CA 1.334 57.636 56.400 -0.164 0.000 0.807 148 E CB 0.047 29.679 29.700 -0.112 0.000 0.771 148 E HN 0.221 nan 8.360 nan 0.000 0.451 149 D N 0.896 121.089 120.400 -0.345 0.000 2.107 149 D HA -0.050 4.583 4.640 -0.011 0.000 0.204 149 D C 1.874 177.865 176.300 -0.515 0.000 0.978 149 D CA 1.381 55.138 54.000 -0.406 0.000 0.852 149 D CB -0.267 40.239 40.800 -0.490 0.000 1.008 149 D HN 0.155 nan 8.370 nan 0.000 0.458 150 A N 0.007 122.295 122.820 -0.887 0.000 2.076 150 A HA -0.065 4.248 4.320 -0.011 0.000 0.220 150 A C 1.087 178.447 177.584 -0.374 0.000 1.160 150 A CA 1.115 52.770 52.037 -0.638 0.000 0.653 150 A CB -0.465 18.106 19.000 -0.714 0.000 0.801 150 A HN 0.247 nan 8.150 nan 0.000 0.455 151 M N -2.363 117.034 119.600 -0.338 0.000 2.732 151 M HA -0.128 4.345 4.480 -0.011 0.000 0.207 151 M C -0.397 175.681 176.300 -0.369 0.000 0.513 151 M CA 0.479 55.627 55.300 -0.253 0.000 0.652 151 M CB -1.686 30.814 32.600 -0.167 0.000 2.410 151 M HN 0.237 nan 8.290 nan 0.000 0.660 152 K N 0.503 120.650 120.400 -0.422 0.000 2.378 152 K HA 0.393 4.706 4.320 -0.011 0.000 0.288 152 K C 0.688 177.140 176.600 -0.246 0.000 1.057 152 K CA 0.162 56.073 56.287 -0.626 0.000 0.971 152 K CB 0.741 33.055 32.500 -0.309 0.000 0.975 152 K HN 0.298 nan 8.250 nan 0.000 0.475 153 T N 1.631 116.073 114.554 -0.187 0.000 2.833 153 T HA 0.171 4.515 4.350 -0.011 0.000 0.292 153 T C 1.022 175.876 174.700 0.257 0.000 1.031 153 T CA -0.393 61.780 62.100 0.122 0.000 0.937 153 T CB 0.528 69.510 68.868 0.191 0.000 1.256 153 T HN 0.569 nan 8.240 nan 0.000 0.551 154 K N -0.138 120.395 120.400 0.222 0.000 2.155 154 K HA -0.011 4.302 4.320 -0.011 0.000 0.203 154 K C 2.242 178.991 176.600 0.248 0.000 1.052 154 K CA 1.311 57.756 56.287 0.263 0.000 0.948 154 K CB -0.228 32.345 32.500 0.122 0.000 0.728 154 K HN 0.482 nan 8.250 nan 0.000 0.448 155 T N 0.241 114.874 114.554 0.132 0.000 2.904 155 T HA -0.079 4.264 4.350 -0.011 0.000 0.267 155 T C 1.346 176.093 174.700 0.079 0.000 1.059 155 T CA 1.070 63.206 62.100 0.059 0.000 1.137 155 T CB -0.223 68.635 68.868 -0.016 0.000 0.879 155 T HN 0.270 nan 8.240 nan 0.000 0.467 156 H N 0.160 119.188 119.070 -0.070 0.000 2.352 156 H HA -0.027 4.523 4.556 -0.010 0.000 0.299 156 H C 1.683 176.850 175.328 -0.269 0.000 1.097 156 H CA 1.578 57.488 56.048 -0.230 0.000 1.311 156 H CB -0.430 29.079 29.762 -0.422 0.000 1.377 156 H HN 0.489 nan 8.280 nan 0.000 0.504 157 Y N -1.385 119.058 120.300 0.237 0.000 2.439 157 Y HA -0.124 4.419 4.550 -0.012 0.000 0.292 157 Y C 2.286 178.257 175.900 0.118 0.000 1.130 157 Y CA 0.864 59.050 58.100 0.145 0.000 1.254 157 Y CB -0.046 38.470 38.460 0.093 0.000 1.000 157 Y HN 0.309 nan 8.280 nan 0.000 0.554 158 H N -0.732 118.415 119.070 0.127 0.000 2.395 158 H HA -0.029 4.520 4.556 -0.012 0.000 0.299 158 H C 2.247 177.623 175.328 0.080 0.000 1.070 158 H CA 1.175 57.265 56.048 0.070 0.000 1.356 158 H CB -0.223 29.557 29.762 0.030 0.000 1.401 158 H HN 0.315 nan 8.280 nan 0.000 0.524 159 A N 0.319 123.224 122.820 0.142 0.000 1.929 159 A HA -0.151 4.162 4.320 -0.011 0.000 0.216 159 A C 2.369 179.980 177.584 0.045 0.000 1.176 159 A CA 1.456 53.526 52.037 0.056 0.000 0.628 159 A CB -0.644 18.335 19.000 -0.034 0.000 0.816 159 A HN 0.457 nan 8.150 nan 0.000 0.444 160 M N -1.068 118.560 119.600 0.047 0.000 2.108 160 M HA -0.219 4.254 4.480 -0.011 0.000 0.261 160 M C 2.247 178.584 176.300 0.062 0.000 1.066 160 M CA 2.270 57.594 55.300 0.039 0.000 1.107 160 M CB -0.405 32.233 32.600 0.064 0.000 1.356 160 M HN 0.701 nan 8.290 nan 0.000 0.406 161 H N 0.118 119.187 119.070 -0.002 0.000 2.321 161 H HA -0.107 4.442 4.556 -0.011 0.000 0.300 161 H C 1.742 177.060 175.328 -0.017 0.000 1.087 161 H CA 2.073 58.106 56.048 -0.025 0.000 1.319 161 H CB -0.114 29.601 29.762 -0.078 0.000 1.379 161 H HN 0.516 nan 8.280 nan 0.000 0.501 162 A N 1.116 123.997 122.820 0.102 0.000 1.898 162 A HA -0.154 4.159 4.320 -0.011 0.000 0.216 162 A C 2.209 179.778 177.584 -0.026 0.000 1.181 162 A CA 1.496 53.559 52.037 0.042 0.000 0.620 162 A CB -0.395 18.660 19.000 0.091 0.000 0.819 162 A HN 0.448 nan 8.150 nan 0.000 0.442 163 D N -0.429 119.962 120.400 -0.015 0.000 2.103 163 D HA -0.195 4.438 4.640 -0.011 0.000 0.190 163 D C 2.042 178.335 176.300 -0.012 0.000 0.997 163 D CA 1.653 55.638 54.000 -0.025 0.000 0.833 163 D CB -0.963 39.812 40.800 -0.042 0.000 0.961 163 D HN 0.435 nan 8.370 nan 0.000 0.447 164 c N 0.564 119.163 118.600 -0.000 0.000 2.413 164 c HA -0.124 4.439 4.570 -0.011 0.000 0.276 164 c C 2.925 177.016 174.090 0.002 0.000 1.236 164 c CA 0.506 56.884 56.329 0.081 0.000 1.735 164 c CB -1.265 41.293 42.510 0.079 0.000 2.031 164 c HN 0.302 nan 8.230 nan 0.000 0.474 165 L N 0.040 121.205 121.223 -0.097 0.000 2.093 165 L HA -0.156 4.177 4.340 -0.011 0.000 0.208 165 L C 2.879 179.705 176.870 -0.074 0.000 1.085 165 L CA 1.642 56.416 54.840 -0.111 0.000 0.755 165 L CB -0.855 41.091 42.059 -0.188 0.000 0.904 165 L HN 0.483 nan 8.230 nan 0.000 0.435 166 Q N -0.142 119.620 119.800 -0.063 0.000 2.172 166 Q HA -0.179 4.154 4.340 -0.011 0.000 0.200 166 Q C 1.918 177.855 176.000 -0.105 0.000 0.964 166 Q CA 1.038 56.803 55.803 -0.063 0.000 0.855 166 Q CB 0.270 28.983 28.738 -0.043 0.000 0.918 166 Q HN 0.461 nan 8.270 nan 0.000 0.444 167 E N 0.586 120.718 120.200 -0.113 0.000 2.158 167 E HA -0.103 4.240 4.350 -0.011 0.000 0.191 167 E C 2.022 178.403 176.600 -0.365 0.000 0.982 167 E CA 0.248 56.486 56.400 -0.269 0.000 0.823 167 E CB -0.075 29.558 29.700 -0.112 0.000 0.766 167 E HN 0.375 nan 8.360 nan 0.000 0.468 168 L N 0.759 121.910 121.223 -0.120 0.000 2.056 168 L HA -0.152 4.181 4.340 -0.011 0.000 0.207 168 L C 2.447 179.274 176.870 -0.072 0.000 1.078 168 L CA 1.226 56.044 54.840 -0.036 0.000 0.749 168 L CB -0.031 42.019 42.059 -0.016 0.000 0.901 168 L HN 0.051 nan 8.230 nan 0.000 0.433 169 R N -0.766 119.680 120.500 -0.090 0.000 2.115 169 R HA -0.171 4.163 4.340 -0.011 0.000 0.230 169 R C 2.295 178.544 176.300 -0.085 0.000 1.111 169 R CA 1.003 57.057 56.100 -0.076 0.000 0.976 169 R CB -0.251 30.015 30.300 -0.057 0.000 0.870 169 R HN 0.346 nan 8.270 nan 0.000 0.445 170 R N 0.168 120.577 120.500 -0.152 0.000 2.092 170 R HA -0.115 4.218 4.340 -0.011 0.000 0.231 170 R C 1.576 177.842 176.300 -0.058 0.000 1.119 170 R CA 1.367 57.383 56.100 -0.141 0.000 0.970 170 R CB -0.073 30.089 30.300 -0.230 0.000 0.864 170 R HN 0.315 nan 8.270 nan 0.000 0.440 171 Y N 0.117 120.417 120.300 0.000 0.000 2.263 171 Y HA -0.122 4.421 4.550 -0.012 0.000 0.292 171 Y C 2.122 177.961 175.900 -0.102 0.000 1.130 171 Y CA 0.486 58.563 58.100 -0.038 0.000 1.179 171 Y CB 0.106 38.485 38.460 -0.136 0.000 0.998 171 Y HN 0.031 nan 8.280 nan 0.000 0.532 172 L N 0.169 121.398 121.223 0.009 0.000 2.072 172 L HA -0.171 4.162 4.340 -0.011 0.000 0.205 172 L C 2.380 179.212 176.870 -0.062 0.000 1.079 172 L CA 1.264 56.043 54.840 -0.101 0.000 0.752 172 L CB -0.518 41.420 42.059 -0.201 0.000 0.906 172 L HN 0.098 nan 8.230 nan 0.000 0.436 173 K N 0.687 121.067 120.400 -0.033 0.000 2.360 173 K HA -0.140 4.174 4.320 -0.011 0.000 0.201 173 K C 2.019 178.622 176.600 0.005 0.000 1.046 173 K CA 1.430 57.706 56.287 -0.018 0.000 0.945 173 K CB 0.074 32.566 32.500 -0.014 0.000 0.750 173 K HN 0.356 nan 8.250 nan 0.000 0.464 174 S N -1.173 114.546 115.700 0.032 0.000 2.575 174 S HA 0.127 4.590 4.470 -0.011 0.000 0.215 174 S C 1.200 175.813 174.600 0.021 0.000 0.966 174 S CA 0.361 58.595 58.200 0.057 0.000 0.911 174 S CB 0.291 63.572 63.200 0.135 0.000 0.780 174 S HN 0.457 nan 8.310 nan 0.000 0.514 175 G N 0.728 109.516 108.800 -0.021 0.000 2.153 175 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.252 175 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.252 175 G C 0.650 175.475 174.900 -0.124 0.000 0.994 175 G CA 0.331 45.391 45.100 -0.068 0.000 0.698 175 G HN 0.659 nan 8.290 nan 0.000 0.521 176 V N -0.491 119.361 119.914 -0.103 0.000 2.667 176 V HA -0.009 4.105 4.120 -0.011 0.000 0.252 176 V C 1.726 177.675 176.094 -0.243 0.000 1.065 176 V CA 1.580 63.764 62.300 -0.194 0.000 1.083 176 V CB 0.204 32.002 31.823 -0.040 0.000 0.692 176 V HN 0.347 nan 8.190 nan 0.000 0.468 177 V N 1.900 121.697 119.914 -0.195 0.000 2.353 177 V HA 0.285 4.398 4.120 -0.011 0.000 0.264 177 V C -0.110 175.901 176.094 -0.138 0.000 1.049 177 V CA 0.101 62.288 62.300 -0.188 0.000 0.896 177 V CB 1.134 32.837 31.823 -0.201 0.000 1.025 177 V HN 0.280 nan 8.190 nan 0.000 0.475 178 L N 6.267 127.411 121.223 -0.132 0.000 2.504 178 L HA 0.447 4.780 4.340 -0.011 0.000 0.249 178 L C 0.742 177.576 176.870 -0.061 0.000 1.120 178 L CA -0.233 54.551 54.840 -0.094 0.000 0.997 178 L CB 0.327 42.314 42.059 -0.121 0.000 1.349 178 L HN 0.587 nan 8.230 nan 0.000 0.439 179 R N 4.607 125.111 120.500 0.007 0.000 2.272 179 R HA 0.256 4.589 4.340 -0.011 0.000 0.334 179 R C -0.558 175.799 176.300 0.094 0.000 1.117 179 R CA -0.480 55.659 56.100 0.064 0.000 0.966 179 R CB 0.190 30.607 30.300 0.194 0.000 1.049 179 R HN 0.428 nan 8.270 nan 0.000 0.477 180 R N 2.531 123.064 120.500 0.055 0.000 2.711 180 R HA 0.357 4.690 4.340 -0.011 0.000 0.284 180 R C -1.071 175.362 176.300 0.221 0.000 0.968 180 R CA -0.697 55.465 56.100 0.103 0.000 0.924 180 R CB 1.101 31.429 30.300 0.046 0.000 1.162 180 R HN 0.230 nan 8.270 nan 0.000 0.465 181 T N 1.169 115.858 114.554 0.224 0.000 2.897 181 T HA 0.310 4.653 4.350 -0.011 0.000 0.294 181 T C -0.237 174.626 174.700 0.271 0.000 1.004 181 T CA -0.289 61.988 62.100 0.295 0.000 1.106 181 T CB 0.911 69.888 68.868 0.181 0.000 0.949 181 T HN 0.359 nan 8.240 nan 0.000 0.520 182 V N 6.542 126.675 119.914 0.365 0.000 2.357 182 V HA 0.297 4.410 4.120 -0.011 0.000 0.281 182 V C -2.385 173.883 176.094 0.291 0.000 1.015 182 V CA -2.113 60.347 62.300 0.268 0.000 0.827 182 V CB 1.185 33.145 31.823 0.228 0.000 1.018 182 V HN 0.688 nan 8.190 nan 0.000 0.432 183 P HA 0.172 nan 4.420 nan 0.000 0.268 183 P C -2.352 174.987 177.300 0.066 0.000 1.205 183 P CA -0.740 62.463 63.100 0.172 0.000 0.771 183 P CB 0.092 31.877 31.700 0.141 0.000 0.858 184 P HA 0.145 nan 4.420 nan 0.000 0.274 184 P C -0.588 176.715 177.300 0.004 0.000 1.246 184 P CA 0.172 63.272 63.100 0.001 0.000 0.795 184 P CB 0.645 32.232 31.700 -0.189 0.000 1.006 185 M N 0.764 120.380 119.600 0.027 0.000 2.363 185 M HA 0.358 4.831 4.480 -0.011 0.000 0.343 185 M C -0.511 175.758 176.300 -0.051 0.000 1.165 185 M CA -0.862 54.440 55.300 0.003 0.000 1.046 185 M CB 1.791 34.402 32.600 0.019 0.000 1.648 185 M HN 0.054 nan 8.290 nan 0.000 0.452 186 V N 3.117 122.969 119.914 -0.104 0.000 2.487 186 V HA 0.438 4.551 4.120 -0.011 0.000 0.298 186 V C -0.826 175.177 176.094 -0.152 0.000 1.028 186 V CA -0.708 61.451 62.300 -0.235 0.000 0.860 186 V CB 2.037 33.468 31.823 -0.653 0.000 0.991 186 V HN 0.861 nan 8.190 nan 0.000 0.427 187 N N 2.399 121.033 118.700 -0.110 0.000 2.352 187 N HA 0.670 5.403 4.740 -0.011 0.000 0.291 187 N C -1.274 174.226 175.510 -0.016 0.000 1.040 187 N CA -0.285 52.741 53.050 -0.040 0.000 0.864 187 N CB 2.283 40.762 38.487 -0.014 0.000 1.440 187 N HN 0.417 nan 8.380 nan 0.000 0.483 188 V N 1.963 121.894 119.914 0.029 0.000 2.417 188 V HA 0.641 4.754 4.120 -0.011 0.000 0.291 188 V C 0.106 176.253 176.094 0.088 0.000 1.024 188 V CA -0.544 61.814 62.300 0.097 0.000 0.861 188 V CB 1.139 33.058 31.823 0.161 0.000 0.985 188 V HN 0.842 nan 8.190 nan 0.000 0.436 189 T N 2.501 117.103 114.554 0.079 0.000 2.901 189 T HA 0.865 5.208 4.350 -0.011 0.000 0.293 189 T C -0.636 174.071 174.700 0.011 0.000 1.084 189 T CA -1.096 61.022 62.100 0.029 0.000 1.008 189 T CB 2.418 71.280 68.868 -0.011 0.000 1.170 189 T HN 0.811 nan 8.240 nan 0.000 0.509 190 R N -0.226 120.262 120.500 -0.020 0.000 2.854 190 R HA 0.802 5.135 4.340 -0.011 0.000 0.271 190 R C -0.412 175.847 176.300 -0.068 0.000 0.994 190 R CA -0.849 55.218 56.100 -0.055 0.000 0.945 190 R CB 1.557 31.826 30.300 -0.052 0.000 1.194 190 R HN 0.800 nan 8.270 nan 0.000 0.476 191 S N 0.199 115.845 115.700 -0.089 0.000 2.730 191 S HA 0.330 4.793 4.470 -0.011 0.000 0.284 191 S C -0.282 174.275 174.600 -0.073 0.000 1.153 191 S CA -1.032 57.118 58.200 -0.083 0.000 0.995 191 S CB 1.143 64.285 63.200 -0.096 0.000 1.058 191 S HN 0.665 nan 8.310 nan 0.000 0.552 192 E N 0.354 120.517 120.200 -0.061 0.000 2.343 192 E HA 0.420 4.763 4.350 -0.011 0.000 0.269 192 E C -0.218 176.348 176.600 -0.057 0.000 1.047 192 E CA -0.560 55.809 56.400 -0.053 0.000 0.874 192 E CB 0.978 30.653 29.700 -0.042 0.000 1.033 192 E HN 0.798 nan 8.360 nan 0.000 0.409 193 A N 2.158 124.947 122.820 -0.052 0.000 2.496 193 A HA 0.056 4.370 4.320 -0.011 0.000 0.278 193 A C 0.373 177.930 177.584 -0.045 0.000 1.137 193 A CA -0.124 51.882 52.037 -0.053 0.000 0.805 193 A CB -0.441 18.531 19.000 -0.046 0.000 1.077 193 A HN 0.485 nan 8.150 nan 0.000 0.513 194 S N 2.604 118.275 115.700 -0.049 0.000 2.891 194 S HA 0.514 4.977 4.470 -0.011 0.000 0.186 194 S C -0.173 174.404 174.600 -0.038 0.000 1.401 194 S CA -0.352 57.824 58.200 -0.040 0.000 1.035 194 S CB -0.451 62.724 63.200 -0.042 0.000 1.293 194 S HN 0.763 nan 8.310 nan 0.000 0.493 195 E N 0.500 120.680 120.200 -0.034 0.000 2.327 195 E HA -0.091 4.253 4.350 -0.011 0.000 0.310 195 E C 0.675 177.255 176.600 -0.034 0.000 1.035 195 E CA 0.067 56.449 56.400 -0.030 0.000 0.909 195 E CB -1.656 28.027 29.700 -0.029 0.000 1.310 195 E HN 1.281 nan 8.360 nan 0.000 0.414 196 G N 0.569 109.349 108.800 -0.034 0.000 2.180 196 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.263 196 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.263 196 G C -0.076 174.794 174.900 -0.050 0.000 0.989 196 G CA 0.978 46.056 45.100 -0.036 0.000 0.692 196 G HN 0.463 nan 8.290 nan 0.000 0.526 197 N N -0.277 118.386 118.700 -0.062 0.000 2.272 197 N HA 0.736 5.469 4.740 -0.011 0.000 0.305 197 N C -0.182 175.265 175.510 -0.104 0.000 1.103 197 N CA -0.533 52.463 53.050 -0.089 0.000 0.791 197 N CB 1.882 40.317 38.487 -0.088 0.000 1.356 197 N HN 0.469 nan 8.380 nan 0.000 0.486 198 I N -2.006 118.478 120.570 -0.144 0.000 2.828 198 I HA 0.540 4.703 4.170 -0.011 0.000 0.302 198 I C -0.882 175.107 176.117 -0.214 0.000 1.101 198 I CA -0.733 60.475 61.300 -0.153 0.000 1.031 198 I CB 2.334 40.251 38.000 -0.137 0.000 1.231 198 I HN 0.231 nan 8.210 nan 0.000 0.427 199 T N 4.740 119.177 114.554 -0.194 0.000 2.753 199 T HA 0.458 4.801 4.350 -0.011 0.000 0.297 199 T C 0.049 174.603 174.700 -0.243 0.000 0.981 199 T CA -0.540 61.421 62.100 -0.232 0.000 0.956 199 T CB 0.900 69.665 68.868 -0.172 0.000 0.936 199 T HN 0.554 nan 8.240 nan 0.000 0.463 200 V N 2.056 121.745 119.914 -0.375 0.000 2.509 200 V HA 0.751 4.864 4.120 -0.011 0.000 0.284 200 V C 0.046 176.061 176.094 -0.131 0.000 1.047 200 V CA -0.576 61.534 62.300 -0.318 0.000 0.952 200 V CB 0.981 32.436 31.823 -0.613 0.000 0.988 200 V HN 0.799 nan 8.190 nan 0.000 0.469 201 T N 4.045 118.685 114.554 0.145 0.000 2.841 201 T HA 0.426 4.769 4.350 -0.011 0.000 0.283 201 T C -0.633 174.296 174.700 0.383 0.000 1.000 201 T CA -0.334 61.928 62.100 0.270 0.000 0.977 201 T CB 1.369 70.240 68.868 0.005 0.000 0.979 201 T HN 1.013 nan 8.240 nan 0.000 0.446 202 c N 4.418 123.242 118.600 0.372 0.000 2.281 202 c HA 0.684 5.248 4.570 -0.011 0.000 0.323 202 c C 0.155 174.289 174.090 0.073 0.000 1.270 202 c CA -0.689 55.675 56.329 0.058 0.000 1.559 202 c CB -0.635 41.665 42.510 -0.351 0.000 2.239 202 c HN 0.932 nan 8.230 nan 0.000 0.488 203 R N 4.500 125.022 120.500 0.037 0.000 2.445 203 R HA 0.717 5.050 4.340 -0.011 0.000 0.308 203 R C -0.837 175.469 176.300 0.010 0.000 0.961 203 R CA -0.157 55.996 56.100 0.087 0.000 0.862 203 R CB 1.457 31.806 30.300 0.082 0.000 1.144 203 R HN 0.834 nan 8.270 nan 0.000 0.447 204 A N 2.889 125.743 122.820 0.056 0.000 2.304 204 A HA 0.536 4.849 4.320 -0.011 0.000 0.314 204 A C -0.803 176.934 177.584 0.255 0.000 1.187 204 A CA -0.548 51.515 52.037 0.044 0.000 0.810 204 A CB 1.248 20.184 19.000 -0.107 0.000 1.183 204 A HN 0.823 nan 8.150 nan 0.000 0.487 205 S N 0.970 116.795 115.700 0.209 0.000 2.661 205 S HA 0.752 5.215 4.470 -0.011 0.000 0.285 205 S C 0.608 175.270 174.600 0.103 0.000 1.138 205 S CA 0.000 58.294 58.200 0.157 0.000 0.855 205 S CB 1.212 64.451 63.200 0.066 0.000 1.136 205 S HN 2.534 nan 8.310 nan 0.000 0.484 206 G N 0.590 109.353 108.800 -0.063 0.000 2.225 206 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.267 206 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.267 206 G C -0.247 174.643 174.900 -0.015 0.000 1.024 206 G CA 0.771 45.829 45.100 -0.070 0.000 0.784 206 G HN 1.555 nan 8.290 nan 0.000 0.507 207 F N -1.524 118.439 119.950 0.022 0.000 2.440 207 F HA 0.889 5.409 4.527 -0.012 0.000 0.328 207 F C -0.295 175.658 175.800 0.255 0.000 1.070 207 F CA -2.973 55.029 58.000 0.003 0.000 1.011 207 F CB 1.243 40.035 39.000 -0.346 0.000 1.226 207 F HN 0.229 nan 8.300 nan 0.000 0.491 208 Y N 2.288 122.863 120.300 0.458 0.000 2.521 208 Y HA 0.471 5.014 4.550 -0.012 0.000 0.332 208 Y C -2.995 173.219 175.900 0.523 0.000 1.121 208 Y CA -2.429 55.968 58.100 0.495 0.000 1.037 208 Y CB 2.182 40.819 38.460 0.295 0.000 1.330 208 Y HN 0.570 nan 8.280 nan 0.000 0.452 209 P HA -0.034 nan 4.420 nan 0.000 0.275 209 P C 0.458 177.805 177.300 0.078 0.000 1.270 209 P CA 0.216 62.870 63.100 -0.743 0.000 0.791 209 P CB 0.988 32.318 31.700 -0.617 0.000 1.089 210 W N 1.413 122.579 121.300 -0.223 0.000 2.342 210 W HA -0.177 4.477 4.660 -0.011 0.000 0.297 210 W C 0.070 176.581 176.519 -0.014 0.000 1.213 210 W CA 1.255 58.469 57.345 -0.217 0.000 1.251 210 W CB -0.998 28.199 29.460 -0.439 0.000 1.136 210 W HN 0.334 nan 8.180 nan 0.000 0.526 211 N N 1.219 119.965 118.700 0.077 0.000 2.483 211 N HA 0.281 5.014 4.740 -0.011 0.000 0.264 211 N C -0.644 174.762 175.510 -0.173 0.000 1.197 211 N CA 0.566 53.565 53.050 -0.085 0.000 0.927 211 N CB 0.981 39.473 38.487 0.008 0.000 1.065 211 N HN 0.114 nan 8.380 nan 0.000 0.461 212 I N 0.100 120.483 120.570 -0.312 0.000 2.785 212 I HA 0.249 4.412 4.170 -0.011 0.000 0.293 212 I C -1.428 174.516 176.117 -0.289 0.000 1.446 212 I CA -0.424 60.679 61.300 -0.328 0.000 1.028 212 I CB 1.980 39.579 38.000 -0.668 0.000 1.349 212 I HN 0.393 nan 8.210 nan 0.000 0.438 213 T N 7.187 121.597 114.554 -0.239 0.000 2.792 213 T HA 0.678 5.021 4.350 -0.011 0.000 0.280 213 T C -1.069 173.535 174.700 -0.160 0.000 0.990 213 T CA -0.364 61.640 62.100 -0.160 0.000 0.960 213 T CB 1.332 70.122 68.868 -0.131 0.000 0.939 213 T HN 0.285 nan 8.240 nan 0.000 0.439 214 L N 3.180 124.377 121.223 -0.043 0.000 2.422 214 L HA 0.851 5.184 4.340 -0.011 0.000 0.264 214 L C -0.599 176.326 176.870 0.093 0.000 0.984 214 L CA -0.030 54.771 54.840 -0.065 0.000 0.819 214 L CB 2.094 44.090 42.059 -0.106 0.000 1.330 214 L HN 0.839 nan 8.230 nan 0.000 0.410 215 S N 1.829 117.501 115.700 -0.046 0.000 2.597 215 S HA 0.547 5.011 4.470 -0.011 0.000 0.274 215 S C -1.934 172.602 174.600 -0.106 0.000 1.132 215 S CA -0.891 57.312 58.200 0.004 0.000 0.835 215 S CB 0.226 63.589 63.200 0.271 0.000 1.092 215 S HN 0.426 nan 8.310 nan 0.000 0.457 216 W N 1.558 122.858 121.300 -0.000 0.000 2.375 216 W HA 0.747 5.401 4.660 -0.011 0.000 0.336 216 W C 0.868 177.451 176.519 0.108 0.000 1.160 216 W CA -0.535 56.848 57.345 0.064 0.000 1.266 216 W CB 1.280 30.762 29.460 0.037 0.000 1.195 216 W HN 0.671 nan 8.180 nan 0.000 0.599 217 R N 1.349 122.111 120.500 0.436 0.000 2.725 217 R HA 0.300 4.633 4.340 -0.011 0.000 0.277 217 R C -1.170 175.206 176.300 0.126 0.000 0.987 217 R CA -1.173 55.060 56.100 0.221 0.000 0.901 217 R CB 2.333 32.691 30.300 0.096 0.000 1.207 217 R HN 0.439 nan 8.270 nan 0.000 0.463 218 Q N 2.064 121.826 119.800 -0.064 0.000 2.341 218 Q HA 0.131 4.464 4.340 -0.011 0.000 0.268 218 Q C -0.972 174.882 176.000 -0.244 0.000 1.013 218 Q CA -0.260 55.300 55.803 -0.406 0.000 0.798 218 Q CB 0.928 29.431 28.738 -0.391 0.000 1.253 218 Q HN 0.572 nan 8.270 nan 0.000 0.457 219 D N 3.373 123.625 120.400 -0.247 0.000 2.911 219 D HA -0.224 4.409 4.640 -0.011 0.000 0.227 219 D C 0.650 176.896 176.300 -0.091 0.000 1.164 219 D CA 1.542 55.457 54.000 -0.142 0.000 0.782 219 D CB -1.254 39.468 40.800 -0.130 0.000 1.094 219 D HN 1.082 nan 8.370 nan 0.000 0.425 220 G N -2.075 106.679 108.800 -0.076 0.000 2.176 220 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.253 220 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.253 220 G C 0.287 175.142 174.900 -0.075 0.000 0.979 220 G CA 0.234 45.292 45.100 -0.070 0.000 0.641 220 G HN 0.638 nan 8.290 nan 0.000 0.530 221 V N 1.833 121.714 119.914 -0.055 0.000 2.347 221 V HA 0.586 4.699 4.120 -0.011 0.000 0.280 221 V C 0.940 177.040 176.094 0.011 0.000 1.021 221 V CA -0.297 61.983 62.300 -0.034 0.000 0.847 221 V CB 1.492 33.298 31.823 -0.027 0.000 0.990 221 V HN 0.341 nan 8.190 nan 0.000 0.444 222 S N 5.412 121.123 115.700 0.019 0.000 2.563 222 S HA 0.178 4.641 4.470 -0.011 0.000 0.294 222 S C 0.176 174.850 174.600 0.123 0.000 1.279 222 S CA -0.290 57.962 58.200 0.086 0.000 1.069 222 S CB 0.033 63.283 63.200 0.082 0.000 0.828 222 S HN 0.404 nan 8.310 nan 0.000 0.497 223 L N 2.757 124.088 121.223 0.180 0.000 2.476 223 L HA 0.256 4.589 4.340 -0.011 0.000 0.255 223 L C 1.119 178.104 176.870 0.192 0.000 1.218 223 L CA 0.534 55.483 54.840 0.181 0.000 0.819 223 L CB 0.227 42.412 42.059 0.210 0.000 1.119 223 L HN 0.677 nan 8.230 nan 0.000 0.485 224 S N -0.614 115.190 115.700 0.173 0.000 2.584 224 S HA -0.031 4.432 4.470 -0.011 0.000 0.270 224 S C 1.297 176.070 174.600 0.289 0.000 1.346 224 S CA -0.031 58.287 58.200 0.196 0.000 1.018 224 S CB 0.163 63.454 63.200 0.151 0.000 0.899 224 S HN 0.687 nan 8.310 nan 0.000 0.542 225 H N 1.884 121.097 119.070 0.238 0.000 2.428 225 H HA -0.019 4.530 4.556 -0.011 0.000 0.296 225 H C 0.832 176.373 175.328 0.355 0.000 1.062 225 H CA 1.765 58.032 56.048 0.366 0.000 1.350 225 H CB -0.068 29.775 29.762 0.135 0.000 1.403 225 H HN 0.667 nan 8.280 nan 0.000 0.533 226 D N -0.279 120.332 120.400 0.353 0.000 2.269 226 D HA -0.083 4.550 4.640 -0.011 0.000 0.208 226 D C 1.701 178.102 176.300 0.169 0.000 0.963 226 D CA 1.427 55.578 54.000 0.251 0.000 0.864 226 D CB -0.167 40.733 40.800 0.168 0.000 0.936 226 D HN 0.524 nan 8.370 nan 0.000 0.505 227 T N -2.354 112.286 114.554 0.142 0.000 3.144 227 T HA 0.171 4.514 4.350 -0.011 0.000 0.249 227 T C 0.729 175.432 174.700 0.005 0.000 1.089 227 T CA -0.203 61.938 62.100 0.068 0.000 0.989 227 T CB 0.355 69.261 68.868 0.064 0.000 0.992 227 T HN -0.012 nan 8.240 nan 0.000 0.540 228 Q N 0.809 120.610 119.800 0.003 0.000 2.387 228 Q HA 0.533 4.867 4.340 -0.011 0.000 0.273 228 Q C -1.257 174.582 176.000 -0.268 0.000 1.089 228 Q CA -0.899 54.769 55.803 -0.225 0.000 0.824 228 Q CB 1.875 30.317 28.738 -0.493 0.000 1.367 228 Q HN 0.227 nan 8.270 nan 0.000 0.443 229 Q N 1.059 120.674 119.800 -0.308 0.000 2.325 229 Q HA 0.360 4.693 4.340 -0.011 0.000 0.262 229 Q C -1.627 174.125 176.000 -0.413 0.000 0.968 229 Q CA -0.088 55.650 55.803 -0.108 0.000 0.877 229 Q CB 1.034 29.878 28.738 0.176 0.000 1.253 229 Q HN 0.349 nan 8.270 nan 0.000 0.448 230 W N 1.316 122.422 121.300 -0.323 0.000 2.478 230 W HA 0.673 5.327 4.660 -0.011 0.000 0.318 230 W C 0.579 176.570 176.519 -0.880 0.000 1.062 230 W CA -0.997 55.999 57.345 -0.583 0.000 1.210 230 W CB 1.286 30.539 29.460 -0.345 0.000 1.325 230 W HN 0.685 nan 8.180 nan 0.000 0.496 231 G N 1.899 109.900 108.800 -1.332 0.000 2.448 231 G HA2 0.198 4.151 3.960 -0.011 0.000 0.285 231 G HA3 0.198 4.151 3.960 -0.011 0.000 0.285 231 G C -0.434 174.217 174.900 -0.414 0.000 1.176 231 G CA -0.426 43.969 45.100 -1.174 0.000 0.852 231 G HN 0.428 nan 8.290 nan 0.000 0.530 232 D N -0.776 119.538 120.400 -0.143 0.000 2.346 232 D HA 0.150 4.783 4.640 -0.011 0.000 0.249 232 D C -0.040 176.266 176.300 0.010 0.000 1.308 232 D CA -0.007 53.985 54.000 -0.014 0.000 0.987 232 D CB 1.315 42.156 40.800 0.067 0.000 1.114 232 D HN 0.018 nan 8.370 nan 0.000 0.529 233 V N 2.353 122.317 119.914 0.083 0.000 2.311 233 V HA 0.278 4.391 4.120 -0.011 0.000 0.275 233 V C 0.000 176.236 176.094 0.236 0.000 1.022 233 V CA -0.526 61.826 62.300 0.088 0.000 0.830 233 V CB 0.843 32.586 31.823 -0.133 0.000 1.012 233 V HN 0.266 nan 8.190 nan 0.000 0.452 234 L N 7.857 129.211 121.223 0.219 0.000 2.295 234 L HA 0.533 4.866 4.340 -0.011 0.000 0.285 234 L C -2.188 174.837 176.870 0.258 0.000 1.035 234 L CA -1.919 53.062 54.840 0.235 0.000 0.806 234 L CB 2.107 44.261 42.059 0.159 0.000 1.214 234 L HN 0.360 nan 8.230 nan 0.000 0.426 235 P HA 0.060 nan 4.420 nan 0.000 0.271 235 P C -0.538 176.705 177.300 -0.095 0.000 1.216 235 P CA -0.146 62.938 63.100 -0.027 0.000 0.776 235 P CB 1.589 33.298 31.700 0.016 0.000 0.881 236 D N 2.249 122.516 120.400 -0.222 0.000 2.077 236 D HA 0.016 4.649 4.640 -0.011 0.000 0.196 236 D C 1.611 177.852 176.300 -0.100 0.000 0.986 236 D CA 2.454 56.367 54.000 -0.145 0.000 0.829 236 D CB -0.325 40.365 40.800 -0.184 0.000 0.983 236 D HN 0.685 nan 8.370 nan 0.000 0.453 237 G N -0.944 107.782 108.800 -0.122 0.000 2.273 237 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.162 237 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.162 237 G C 0.441 175.289 174.900 -0.086 0.000 1.006 237 G CA 0.052 45.104 45.100 -0.080 0.000 0.704 237 G HN 0.298 nan 8.290 nan 0.000 0.487 238 N N -0.113 118.516 118.700 -0.118 0.000 2.197 238 N HA 0.448 5.181 4.740 -0.011 0.000 0.228 238 N C 1.478 176.905 175.510 -0.139 0.000 1.212 238 N CA 0.828 53.814 53.050 -0.106 0.000 0.883 238 N CB 1.073 39.508 38.487 -0.087 0.000 1.107 238 N HN 1.124 nan 8.380 nan 0.000 0.519 239 G N 0.280 108.964 108.800 -0.193 0.000 2.175 239 G HA2 -0.310 3.643 3.960 -0.011 0.000 0.244 239 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.244 239 G C 0.429 175.152 174.900 -0.294 0.000 0.982 239 G CA 0.675 45.642 45.100 -0.222 0.000 0.641 239 G HN 0.434 nan 8.290 nan 0.000 0.527 240 T N -2.108 112.233 114.554 -0.356 0.000 2.804 240 T HA 0.814 5.157 4.350 -0.011 0.000 0.272 240 T C -0.409 173.839 174.700 -0.753 0.000 0.986 240 T CA -0.802 61.086 62.100 -0.353 0.000 0.999 240 T CB 2.129 70.898 68.868 -0.164 0.000 1.307 240 T HN 0.541 nan 8.240 nan 0.000 0.586 241 Y N -0.285 119.710 120.300 -0.507 0.000 2.615 241 Y HA 0.581 5.124 4.550 -0.012 0.000 0.341 241 Y C -0.385 174.936 175.900 -0.966 0.000 1.089 241 Y CA -1.184 56.521 58.100 -0.658 0.000 1.049 241 Y CB 2.117 40.209 38.460 -0.614 0.000 1.296 241 Y HN 0.868 nan 8.280 nan 0.000 0.470 242 Q N -0.071 119.585 119.800 -0.241 0.000 2.421 242 Q HA 0.868 5.201 4.340 -0.011 0.000 0.280 242 Q C -1.325 174.782 176.000 0.179 0.000 1.085 242 Q CA -1.004 54.806 55.803 0.011 0.000 0.807 242 Q CB 3.243 32.015 28.738 0.057 0.000 1.405 242 Q HN 0.693 nan 8.270 nan 0.000 0.419 243 T N 0.261 114.985 114.554 0.283 0.000 2.693 243 T HA 0.732 5.075 4.350 -0.011 0.000 0.304 243 T C -2.117 172.728 174.700 0.241 0.000 1.471 243 T CA -0.475 61.732 62.100 0.179 0.000 0.993 243 T CB 1.465 70.388 68.868 0.092 0.000 1.554 243 T HN 0.818 nan 8.240 nan 0.000 0.496 244 W N 0.851 122.192 121.300 0.069 0.000 3.153 244 W HA 0.718 5.372 4.660 -0.011 0.000 0.316 244 W C -2.532 173.989 176.519 0.003 0.000 1.255 244 W CA -0.877 56.481 57.345 0.021 0.000 1.192 244 W CB 0.395 29.870 29.460 0.025 0.000 1.400 244 W HN 0.676 nan 8.180 nan 0.000 0.568 245 V N 1.469 121.534 119.914 0.252 0.000 2.925 245 V HA 0.930 5.043 4.120 -0.011 0.000 0.311 245 V C -0.988 175.363 176.094 0.428 0.000 1.104 245 V CA -0.142 62.147 62.300 -0.019 0.000 0.954 245 V CB 1.524 33.068 31.823 -0.466 0.000 1.022 245 V HN 1.272 nan 8.190 nan 0.000 0.427 246 A N 3.422 126.407 122.820 0.275 0.000 2.569 246 A HA 0.967 5.280 4.320 -0.011 0.000 0.290 246 A C -0.570 176.916 177.584 -0.164 0.000 1.136 246 A CA -0.252 51.917 52.037 0.220 0.000 0.710 246 A CB 2.264 21.406 19.000 0.237 0.000 1.303 246 A HN 1.209 nan 8.150 nan 0.000 0.413 247 T N -0.059 114.228 114.554 -0.444 0.000 2.886 247 T HA 0.485 4.828 4.350 -0.011 0.000 0.330 247 T C -1.582 172.814 174.700 -0.506 0.000 1.488 247 T CA -0.663 61.153 62.100 -0.473 0.000 1.054 247 T CB 1.044 69.564 68.868 -0.580 0.000 1.348 247 T HN 0.617 nan 8.240 nan 0.000 0.489 248 R N 2.723 123.002 120.500 -0.368 0.000 2.349 248 R HA 0.657 4.991 4.340 -0.011 0.000 0.299 248 R C -0.063 175.979 176.300 -0.430 0.000 1.027 248 R CA -0.460 55.437 56.100 -0.338 0.000 0.958 248 R CB 0.490 30.669 30.300 -0.202 0.000 1.047 248 R HN 0.730 nan 8.270 nan 0.000 0.468 249 I N -1.895 118.394 120.570 -0.468 0.000 2.865 249 I HA 0.428 4.591 4.170 -0.011 0.000 0.302 249 I C -0.595 175.360 176.117 -0.270 0.000 1.140 249 I CA -1.131 59.856 61.300 -0.522 0.000 1.021 249 I CB 2.226 39.632 38.000 -0.991 0.000 1.233 249 I HN 0.305 nan 8.210 nan 0.000 0.427 250 C N 3.600 122.811 119.300 -0.149 0.000 2.566 250 C HA 0.173 4.626 4.460 -0.011 0.000 0.393 250 C C 0.737 175.691 174.990 -0.059 0.000 1.309 250 C CA 0.028 59.002 59.018 -0.073 0.000 1.801 250 C CB -0.250 27.479 27.740 -0.018 0.000 2.493 250 C HN 0.856 nan 8.230 nan 0.000 0.575 251 Q N 1.970 121.731 119.800 -0.064 0.000 2.308 251 Q HA 0.311 4.645 4.340 -0.011 0.000 0.313 251 Q C 1.222 177.215 176.000 -0.012 0.000 1.075 251 Q CA 1.501 57.277 55.803 -0.046 0.000 0.995 251 Q CB 0.118 28.830 28.738 -0.044 0.000 1.107 251 Q HN 1.123 nan 8.270 nan 0.000 0.380 252 G N 3.603 112.406 108.800 0.005 0.000 2.352 252 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.204 252 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.204 252 G C 0.484 175.416 174.900 0.054 0.000 1.004 252 G CA 0.159 45.273 45.100 0.024 0.000 0.648 252 G HN 0.685 nan 8.290 nan 0.000 0.491 253 E N 1.042 121.295 120.200 0.089 0.000 2.479 253 E HA 0.146 4.489 4.350 -0.011 0.000 0.193 253 E C 1.790 178.545 176.600 0.257 0.000 1.049 253 E CA 0.315 56.818 56.400 0.171 0.000 0.870 253 E CB 0.012 29.879 29.700 0.278 0.000 0.944 253 E HN 0.735 nan 8.360 nan 0.000 0.492 254 E N 1.534 121.834 120.200 0.166 0.000 2.082 254 E HA -0.336 4.007 4.350 -0.011 0.000 0.215 254 E C 1.820 178.548 176.600 0.214 0.000 1.048 254 E CA 1.325 57.825 56.400 0.167 0.000 0.869 254 E CB -0.286 29.459 29.700 0.074 0.000 0.773 254 E HN 0.236 nan 8.360 nan 0.000 0.466 255 Q N 0.439 120.320 119.800 0.134 0.000 2.561 255 Q HA -0.119 4.214 4.340 -0.011 0.000 0.217 255 Q C 1.894 177.947 176.000 0.087 0.000 0.980 255 Q CA 0.347 56.215 55.803 0.109 0.000 0.927 255 Q CB 0.039 28.816 28.738 0.066 0.000 0.980 255 Q HN 0.128 nan 8.270 nan 0.000 0.525 256 R N -0.936 119.615 120.500 0.085 0.000 2.276 256 R HA 0.078 4.411 4.340 -0.011 0.000 0.196 256 R C -0.551 175.582 176.300 -0.279 0.000 0.961 256 R CA 0.004 56.042 56.100 -0.103 0.000 1.024 256 R CB 0.433 30.628 30.300 -0.174 0.000 0.940 256 R HN -0.004 nan 8.270 nan 0.000 0.480 257 F N -0.031 119.977 119.950 0.096 0.000 2.450 257 F HA 0.325 4.845 4.527 -0.011 0.000 0.332 257 F C 0.246 176.244 175.800 0.329 0.000 1.093 257 F CA -0.429 57.685 58.000 0.189 0.000 1.003 257 F CB 2.097 41.149 39.000 0.086 0.000 1.151 257 F HN -0.149 nan 8.300 nan 0.000 0.474 258 T N -1.285 113.606 114.554 0.562 0.000 2.923 258 T HA 0.383 4.726 4.350 -0.011 0.000 0.311 258 T C -1.441 173.336 174.700 0.128 0.000 1.183 258 T CA -0.922 61.389 62.100 0.352 0.000 1.020 258 T CB 1.110 70.078 68.868 0.167 0.000 1.165 258 T HN 0.777 nan 8.240 nan 0.000 0.482 259 c N 3.671 122.102 118.600 -0.282 0.000 2.285 259 c HA 0.696 5.259 4.570 -0.011 0.000 0.335 259 c C -0.599 173.414 174.090 -0.128 0.000 1.267 259 c CA -0.585 55.364 56.329 -0.635 0.000 1.762 259 c CB -1.452 40.479 42.510 -0.965 0.000 2.365 259 c HN 0.867 nan 8.230 nan 0.000 0.527 260 Y N 7.270 127.443 120.300 -0.213 0.000 2.328 260 Y HA 0.623 5.166 4.550 -0.011 0.000 0.337 260 Y C -0.140 175.695 175.900 -0.109 0.000 1.008 260 Y CA -0.614 57.429 58.100 -0.094 0.000 1.129 260 Y CB 0.959 39.382 38.460 -0.062 0.000 1.185 260 Y HN 0.813 nan 8.280 nan 0.000 0.476 261 M N 6.815 126.028 119.600 -0.646 0.000 2.457 261 M HA 0.446 4.919 4.480 -0.011 0.000 0.300 261 M C -2.027 173.887 176.300 -0.644 0.000 1.141 261 M CA -0.452 54.532 55.300 -0.526 0.000 0.901 261 M CB 2.195 34.610 32.600 -0.307 0.000 1.687 261 M HN 0.807 nan 8.290 nan 0.000 0.449 262 E N 2.783 122.690 120.200 -0.489 0.000 2.260 262 E HA 0.440 4.784 4.350 -0.011 0.000 0.266 262 E C -1.737 174.744 176.600 -0.199 0.000 0.887 262 E CA -0.831 55.327 56.400 -0.404 0.000 0.777 262 E CB 1.903 31.181 29.700 -0.703 0.000 1.205 262 E HN 0.779 nan 8.360 nan 0.000 0.414 263 H N 1.844 120.795 119.070 -0.198 0.000 2.934 263 H HA 0.195 4.744 4.556 -0.011 0.000 0.340 263 H C -0.722 174.562 175.328 -0.074 0.000 1.008 263 H CA -0.030 55.904 56.048 -0.189 0.000 1.317 263 H CB 1.448 31.052 29.762 -0.264 0.000 1.670 263 H HN 0.674 nan 8.280 nan 0.000 0.516 264 S N 2.945 118.332 115.700 -0.522 0.000 3.280 264 S HA -0.184 4.279 4.470 -0.011 0.000 0.349 264 S C 1.387 175.916 174.600 -0.119 0.000 0.936 264 S CA 1.270 59.267 58.200 -0.339 0.000 1.301 264 S CB -2.237 60.694 63.200 -0.448 0.000 0.907 264 S HN 2.124 nan 8.310 nan 0.000 0.516 265 G N 0.485 109.270 108.800 -0.024 0.000 2.299 265 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.237 265 G HA3 -0.345 3.608 3.960 -0.011 0.000 0.237 265 G C -0.075 174.851 174.900 0.044 0.000 1.027 265 G CA 0.322 45.431 45.100 0.015 0.000 0.619 265 G HN 1.335 nan 8.290 nan 0.000 0.513 266 N N 0.956 119.712 118.700 0.092 0.000 2.456 266 N HA 0.523 5.256 4.740 -0.011 0.000 0.288 266 N C -0.676 174.992 175.510 0.262 0.000 1.059 266 N CA -0.320 52.794 53.050 0.107 0.000 0.946 266 N CB 0.288 38.816 38.487 0.069 0.000 1.150 266 N HN 0.503 nan 8.380 nan 0.000 0.479 267 H N 0.897 119.924 119.070 -0.072 0.000 2.708 267 H HA 0.374 4.924 4.556 -0.011 0.000 0.320 267 H C -0.617 174.630 175.328 -0.135 0.000 0.991 267 H CA -0.924 55.030 56.048 -0.157 0.000 1.243 267 H CB 1.015 30.765 29.762 -0.020 0.000 1.446 267 H HN 0.609 nan 8.280 nan 0.000 0.502 268 S N 2.722 118.365 115.700 -0.096 0.000 2.607 268 S HA 0.569 5.033 4.470 -0.011 0.000 0.303 268 S C -0.128 174.380 174.600 -0.153 0.000 1.086 268 S CA -0.824 57.323 58.200 -0.089 0.000 0.995 268 S CB 2.494 65.684 63.200 -0.015 0.000 1.084 268 S HN 0.408 nan 8.310 nan 0.000 0.507 269 T N 1.860 116.252 114.554 -0.271 0.000 2.824 269 T HA 0.567 4.910 4.350 -0.011 0.000 0.282 269 T C -1.626 172.774 174.700 -0.499 0.000 0.993 269 T CA -0.434 61.574 62.100 -0.153 0.000 0.967 269 T CB 0.642 69.523 68.868 0.022 0.000 0.960 269 T HN 0.740 nan 8.240 nan 0.000 0.441 270 H N 2.791 121.838 119.070 -0.038 0.000 2.727 270 H HA 0.430 4.980 4.556 -0.011 0.000 0.330 270 H C -2.419 172.913 175.328 0.007 0.000 0.986 270 H CA -1.642 54.386 56.048 -0.033 0.000 1.251 270 H CB 1.355 31.070 29.762 -0.078 0.000 1.493 270 H HN 0.317 nan 8.280 nan 0.000 0.515 271 P HA 0.085 nan 4.420 nan 0.000 0.276 271 P C -0.350 177.076 177.300 0.210 0.000 1.261 271 P CA -0.569 62.631 63.100 0.167 0.000 0.800 271 P CB 1.419 33.184 31.700 0.109 0.000 1.066 272 V N 2.364 122.425 119.914 0.245 0.000 2.461 272 V HA 0.163 4.276 4.120 -0.011 0.000 0.275 272 V C -1.795 174.378 176.094 0.133 0.000 1.047 272 V CA -1.294 61.139 62.300 0.222 0.000 0.955 272 V CB -0.057 31.892 31.823 0.209 0.000 0.988 272 V HN 0.575 nan 8.190 nan 0.000 0.471 273 P HA 0.081 nan 4.420 nan 0.000 0.266 273 P C -0.093 177.240 177.300 0.055 0.000 1.186 273 P CA 0.304 63.446 63.100 0.070 0.000 0.767 273 P CB 0.371 32.105 31.700 0.057 0.000 0.820 274 S N 0.000 115.726 115.700 0.044 0.000 2.498 274 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 274 S CA 0.000 58.220 58.200 0.034 0.000 1.107 274 S CB 0.000 63.220 63.200 0.033 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517