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 1nb5_1_D DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 1 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 1 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 2 P HA 0.206 nan 4.420 nan 0.000 0.269 2 P C -1.544 175.834 177.300 0.129 0.000 1.215 2 P CA -0.946 62.192 63.100 0.064 0.000 0.780 2 P CB 0.848 32.531 31.700 -0.028 0.000 0.898 3 P HA -0.061 nan 4.420 nan 0.000 0.228 3 P C -0.364 176.970 177.300 0.058 0.000 1.151 3 P CA 0.979 64.114 63.100 0.058 0.000 0.770 3 P CB 0.486 32.176 31.700 -0.016 0.000 0.786 4 S N -0.433 115.196 115.700 -0.118 0.000 2.540 4 S HA 0.658 5.128 4.470 -0.000 0.000 0.275 4 S C -0.793 173.358 174.600 -0.749 0.000 1.123 4 S CA -0.449 57.485 58.200 -0.443 0.000 0.907 4 S CB 1.829 64.865 63.200 -0.272 0.000 1.081 4 S HN -0.067 nan 8.310 nan 0.000 0.476 5 M N 2.596 121.477 119.600 -1.198 0.000 2.484 5 M HA 0.632 5.111 4.480 -0.000 0.000 0.289 5 M C -2.466 173.478 176.300 -0.594 0.000 1.206 5 M CA -0.521 54.224 55.300 -0.925 0.000 0.892 5 M CB 2.106 34.050 32.600 -1.093 0.000 1.712 5 M HN 0.540 nan 8.290 nan 0.000 0.462 6 D N 2.801 122.937 120.400 -0.441 0.000 2.354 6 D HA 0.196 4.836 4.640 -0.000 0.000 0.230 6 D C -0.414 175.803 176.300 -0.138 0.000 1.361 6 D CA 0.003 53.878 54.000 -0.209 0.000 0.992 6 D CB 0.442 41.164 40.800 -0.131 0.000 1.409 6 D HN 0.811 nan 8.370 nan 0.000 0.573 7 W N 2.477 123.808 121.300 0.050 0.000 2.387 7 W HA -0.083 4.577 4.660 -0.000 0.000 0.272 7 W C 2.171 178.828 176.519 0.229 0.000 1.224 7 W CA 0.390 57.821 57.345 0.144 0.000 1.210 7 W CB 0.259 29.794 29.460 0.125 0.000 1.125 7 W HN 0.287 nan 8.180 nan 0.000 0.572 8 R N 0.304 120.993 120.500 0.314 0.000 2.062 8 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 8 R C 1.231 177.583 176.300 0.087 0.000 1.125 8 R CA 0.741 56.953 56.100 0.187 0.000 0.966 8 R CB -0.587 29.769 30.300 0.093 0.000 0.861 8 R HN 0.023 nan 8.270 nan 0.000 0.433 9 K N 1.970 122.393 120.400 0.039 0.000 3.358 9 K HA 0.062 4.381 4.320 -0.000 0.000 0.297 9 K C 0.476 177.077 176.600 0.001 0.000 1.064 9 K CA -0.249 56.032 56.287 -0.012 0.000 1.144 9 K CB 0.148 32.619 32.500 -0.048 0.000 1.289 9 K HN 0.221 nan 8.250 nan 0.000 0.372 10 G N 0.830 109.662 108.800 0.053 0.000 2.535 10 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.282 10 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.282 10 G C -0.045 174.434 174.900 -0.701 0.000 1.350 10 G CA -0.588 44.264 45.100 -0.414 0.000 1.039 10 G HN 0.268 nan 8.290 nan 0.000 0.509 11 N N -0.103 118.011 118.700 -0.976 0.000 2.892 11 N HA 0.158 4.898 4.740 -0.000 0.000 0.300 11 N C -0.290 174.850 175.510 -0.618 0.000 1.211 11 N CA -0.082 52.614 53.050 -0.589 0.000 1.158 11 N CB -0.714 37.552 38.487 -0.368 0.000 1.455 11 N HN 0.385 nan 8.380 nan 0.000 0.524 12 F N -0.142 119.878 119.950 0.117 0.000 2.781 12 F HA 0.274 4.801 4.527 -0.000 0.000 0.322 12 F C -0.105 175.754 175.800 0.097 0.000 1.108 12 F CA -0.531 57.539 58.000 0.116 0.000 1.179 12 F CB 0.896 40.026 39.000 0.217 0.000 1.072 12 F HN -0.045 nan 8.300 nan 0.000 0.545 13 V N 0.659 120.716 119.914 0.238 0.000 2.567 13 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 13 V C -0.023 176.168 176.094 0.162 0.000 1.047 13 V CA -1.351 61.075 62.300 0.210 0.000 0.880 13 V CB 1.534 33.520 31.823 0.271 0.000 1.009 13 V HN 0.195 nan 8.190 nan 0.000 0.429 14 S N 5.416 121.194 115.700 0.130 0.000 2.569 14 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 14 S C -2.440 172.235 174.600 0.125 0.000 1.353 14 S CA -0.713 57.549 58.200 0.104 0.000 1.023 14 S CB -0.090 63.155 63.200 0.075 0.000 0.876 14 S HN 0.575 nan 8.310 nan 0.000 0.540 15 P HA 0.200 nan 4.420 nan 0.000 0.272 15 P C -0.796 176.568 177.300 0.107 0.000 1.223 15 P CA -0.534 62.636 63.100 0.117 0.000 0.784 15 P CB 0.323 32.077 31.700 0.090 0.000 0.923 16 V N 3.548 123.532 119.914 0.116 0.000 2.493 16 V HA -0.021 4.099 4.120 -0.000 0.000 0.292 16 V C 0.691 176.814 176.094 0.048 0.000 1.016 16 V CA 0.587 62.925 62.300 0.064 0.000 1.097 16 V CB -0.748 31.127 31.823 0.086 0.000 0.947 16 V HN 0.456 nan 8.190 nan 0.000 0.479 17 K N 3.863 124.270 120.400 0.012 0.000 2.156 17 K HA 0.360 4.680 4.320 -0.000 0.000 0.271 17 K C -0.153 176.345 176.600 -0.170 0.000 0.995 17 K CA -0.656 55.622 56.287 -0.014 0.000 0.890 17 K CB 0.932 33.507 32.500 0.125 0.000 1.073 17 K HN 0.564 nan 8.250 nan 0.000 0.454 18 N N 2.895 121.530 118.700 -0.107 0.000 2.458 18 N HA -0.003 4.737 4.740 -0.000 0.000 0.270 18 N C -1.045 174.313 175.510 -0.254 0.000 1.102 18 N CA -0.274 52.707 53.050 -0.115 0.000 0.967 18 N CB 0.670 39.153 38.487 -0.007 0.000 1.078 18 N HN 0.421 nan 8.380 nan 0.000 0.471 19 Q N 1.598 121.184 119.800 -0.358 0.000 2.227 19 Q HA 0.592 4.931 4.340 -0.000 0.000 0.245 19 Q C 0.659 176.668 176.000 0.015 0.000 0.926 19 Q CA -1.148 54.461 55.803 -0.324 0.000 0.895 19 Q CB 1.128 29.590 28.738 -0.460 0.000 1.230 19 Q HN 0.502 nan 8.270 nan 0.000 0.450 20 G N 0.645 109.588 108.800 0.238 0.000 2.580 20 G HA2 0.059 4.019 3.960 -0.000 0.000 0.225 20 G HA3 0.059 4.019 3.960 -0.000 0.000 0.225 20 G C 0.322 175.241 174.900 0.032 0.000 1.521 20 G CA -0.167 45.015 45.100 0.137 0.000 1.068 20 G HN 0.691 nan 8.290 nan 0.000 0.564 21 S N -1.524 114.186 115.700 0.017 0.000 2.603 21 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 21 S C 0.998 175.610 174.600 0.020 0.000 0.967 21 S CA -0.218 57.969 58.200 -0.021 0.000 0.920 21 S CB -0.595 62.589 63.200 -0.028 0.000 0.773 21 S HN 0.599 nan 8.310 nan 0.000 0.529 22 c N 3.003 121.650 118.600 0.078 0.000 2.601 22 c HA 0.622 5.192 4.570 -0.000 0.000 0.409 22 c C 1.598 175.793 174.090 0.175 0.000 1.293 22 c CA -0.637 55.769 56.329 0.128 0.000 2.101 22 c CB -0.398 42.213 42.510 0.170 0.000 2.639 22 c HN 0.537 nan 8.230 nan 0.000 0.592 23 G N 3.673 112.585 108.800 0.188 0.000 3.530 23 G HA2 0.171 4.131 3.960 -0.000 0.000 0.269 23 G HA3 0.171 4.131 3.960 -0.000 0.000 0.269 23 G C 0.891 176.017 174.900 0.376 0.000 1.314 23 G CA 0.455 45.694 45.100 0.231 0.000 1.441 23 G HN 1.075 nan 8.290 nan 0.000 0.595 24 S N -0.919 115.007 115.700 0.377 0.000 2.660 24 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 24 S C 2.288 177.043 174.600 0.258 0.000 0.948 24 S CA 0.205 58.596 58.200 0.319 0.000 0.948 24 S CB -1.083 62.235 63.200 0.196 0.000 0.779 24 S HN 0.697 nan 8.310 nan 0.000 0.487 25 C N 0.642 120.142 119.300 0.335 0.000 2.375 25 C HA -0.195 4.265 4.460 -0.000 0.000 0.274 25 C C 2.426 177.495 174.990 0.132 0.000 1.190 25 C CA 0.955 60.110 59.018 0.227 0.000 1.775 25 C CB -2.249 25.582 27.740 0.150 0.000 2.067 25 C HN 0.943 nan 8.230 nan 0.000 0.463 26 W N 3.689 124.987 121.300 -0.004 0.000 2.313 26 W HA -0.191 4.469 4.660 -0.000 0.000 0.293 26 W C 2.183 178.637 176.519 -0.107 0.000 1.216 26 W CA 2.857 60.150 57.345 -0.086 0.000 1.223 26 W CB -1.182 28.220 29.460 -0.097 0.000 1.138 26 W HN 0.540 nan 8.180 nan 0.000 0.535 27 T N -3.075 110.854 114.554 -1.041 0.000 3.043 27 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 27 T C 1.533 175.849 174.700 -0.640 0.000 1.094 27 T CA 0.955 62.411 62.100 -1.074 0.000 1.127 27 T CB -0.911 67.215 68.868 -1.236 0.000 0.905 27 T HN 0.211 nan 8.240 nan 0.000 0.490 28 F N 1.694 121.417 119.950 -0.378 0.000 2.187 28 F HA 0.135 4.661 4.527 -0.000 0.000 0.295 28 F C 3.116 178.797 175.800 -0.198 0.000 1.091 28 F CA 0.999 58.843 58.000 -0.261 0.000 1.308 28 F CB -0.652 38.213 39.000 -0.225 0.000 1.030 28 F HN 0.191 nan 8.300 nan 0.000 0.487 29 S N -0.517 115.166 115.700 -0.030 0.000 2.370 29 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 29 S C 2.114 176.690 174.600 -0.040 0.000 1.033 29 S CA 2.139 60.311 58.200 -0.047 0.000 1.011 29 S CB -0.537 62.612 63.200 -0.085 0.000 0.852 29 S HN 0.380 nan 8.310 nan 0.000 0.457 30 T N 1.399 115.848 114.554 -0.175 0.000 2.674 30 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 30 T C 2.199 176.889 174.700 -0.017 0.000 1.039 30 T CA 2.036 63.992 62.100 -0.239 0.000 1.150 30 T CB -1.111 67.487 68.868 -0.450 0.000 0.864 30 T HN 0.815 nan 8.240 nan 0.000 0.427 31 T N 0.253 114.726 114.554 -0.136 0.000 2.821 31 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 31 T C 2.252 176.935 174.700 -0.028 0.000 1.046 31 T CA 1.284 63.320 62.100 -0.107 0.000 1.139 31 T CB -1.023 67.704 68.868 -0.234 0.000 0.871 31 T HN 0.379 nan 8.240 nan 0.000 0.454 32 G N 1.666 110.463 108.800 -0.005 0.000 2.453 32 G HA2 0.032 3.992 3.960 -0.000 0.000 0.215 32 G HA3 0.032 3.992 3.960 -0.000 0.000 0.215 32 G C 1.980 176.907 174.900 0.045 0.000 1.201 32 G CA 1.076 46.195 45.100 0.031 0.000 0.784 32 G HN 0.723 nan 8.290 nan 0.000 0.545 33 A N 0.442 123.318 122.820 0.093 0.000 1.884 33 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 33 A C 2.405 180.011 177.584 0.036 0.000 1.197 33 A CA 2.043 54.145 52.037 0.109 0.000 0.637 33 A CB -0.611 18.587 19.000 0.330 0.000 0.827 33 A HN 0.535 nan 8.150 nan 0.000 0.450 34 L N 0.713 121.992 121.223 0.093 0.000 2.156 34 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 34 L C 2.458 179.312 176.870 -0.026 0.000 1.095 34 L CA 2.538 57.386 54.840 0.014 0.000 0.770 34 L CB -0.649 41.447 42.059 0.062 0.000 0.914 34 L HN 0.685 nan 8.230 nan 0.000 0.439 35 E N -1.931 118.262 120.200 -0.012 0.000 2.152 35 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 35 E C 1.890 178.488 176.600 -0.003 0.000 0.983 35 E CA 1.201 57.594 56.400 -0.010 0.000 0.818 35 E CB -0.399 29.300 29.700 -0.002 0.000 0.758 35 E HN 0.439 nan 8.360 nan 0.000 0.467 36 S N 1.375 117.059 115.700 -0.027 0.000 2.368 36 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 36 S C 2.137 176.643 174.600 -0.155 0.000 1.029 36 S CA 0.931 59.094 58.200 -0.061 0.000 0.988 36 S CB -0.240 62.869 63.200 -0.151 0.000 0.838 36 S HN 0.511 nan 8.310 nan 0.000 0.462 37 A N 1.523 124.235 122.820 -0.179 0.000 1.842 37 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 37 A C 2.294 179.810 177.584 -0.114 0.000 1.206 37 A CA 1.972 53.894 52.037 -0.191 0.000 0.630 37 A CB -1.339 17.568 19.000 -0.154 0.000 0.839 37 A HN 0.309 nan 8.150 nan 0.000 0.447 38 V N -0.192 119.687 119.914 -0.058 0.000 2.546 38 V HA -0.298 3.822 4.120 -0.000 0.000 0.254 38 V C 2.930 179.036 176.094 0.019 0.000 1.076 38 V CA 2.154 64.444 62.300 -0.015 0.000 1.087 38 V CB -1.150 30.668 31.823 -0.009 0.000 0.674 38 V HN 0.687 nan 8.190 nan 0.000 0.470 39 A N -0.386 122.460 122.820 0.044 0.000 1.874 39 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 39 A C 2.125 179.822 177.584 0.188 0.000 1.189 39 A CA 1.470 53.596 52.037 0.149 0.000 0.615 39 A CB -0.411 18.728 19.000 0.231 0.000 0.830 39 A HN 0.482 nan 8.150 nan 0.000 0.443 40 I N -0.071 120.491 120.570 -0.014 0.000 2.264 40 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 40 I C 2.778 178.846 176.117 -0.083 0.000 1.111 40 I CA 1.165 62.303 61.300 -0.270 0.000 1.382 40 I CB -0.212 37.462 38.000 -0.543 0.000 1.060 40 I HN 0.363 nan 8.210 nan 0.000 0.418 41 A N -0.210 122.583 122.820 -0.045 0.000 2.067 41 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 41 A C 1.680 179.284 177.584 0.034 0.000 1.156 41 A CA 1.742 53.775 52.037 -0.008 0.000 0.683 41 A CB -0.344 18.646 19.000 -0.017 0.000 0.808 41 A HN 0.475 nan 8.150 nan 0.000 0.455 42 T N -5.324 109.267 114.554 0.061 0.000 3.502 42 T HA 0.428 4.778 4.350 -0.000 0.000 0.310 42 T C 1.240 175.994 174.700 0.090 0.000 0.902 42 T CA 0.568 62.709 62.100 0.069 0.000 0.964 42 T CB 0.165 69.066 68.868 0.054 0.000 1.200 42 T HN 1.504 nan 8.240 nan 0.000 0.599 43 G N 2.508 111.392 108.800 0.139 0.000 2.435 43 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.245 43 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.245 43 G C 0.134 175.092 174.900 0.097 0.000 1.073 43 G CA 0.266 45.450 45.100 0.140 0.000 0.638 43 G HN 0.599 nan 8.290 nan 0.000 0.521 44 K N 0.746 121.191 120.400 0.074 0.000 2.419 44 K HA 0.454 4.773 4.320 -0.000 0.000 0.282 44 K C 0.392 177.025 176.600 0.055 0.000 1.056 44 K CA -0.001 56.317 56.287 0.052 0.000 1.035 44 K CB 0.693 33.218 32.500 0.041 0.000 0.921 44 K HN 0.315 nan 8.250 nan 0.000 0.472 45 M N 4.445 124.071 119.600 0.043 0.000 2.249 45 M HA 0.362 4.842 4.480 -0.000 0.000 0.351 45 M C -1.225 175.090 176.300 0.025 0.000 1.180 45 M CA 0.070 55.395 55.300 0.042 0.000 1.127 45 M CB 0.388 33.007 32.600 0.031 0.000 1.546 45 M HN 0.528 nan 8.290 nan 0.000 0.461 46 L N 1.528 122.763 121.223 0.019 0.000 2.403 46 L HA 0.650 4.989 4.340 -0.000 0.000 0.253 46 L C -0.938 175.932 176.870 -0.001 0.000 1.045 46 L CA -0.879 53.961 54.840 0.001 0.000 0.845 46 L CB 2.451 44.499 42.059 -0.019 0.000 1.447 46 L HN 0.627 nan 8.230 nan 0.000 0.411 47 S N 1.098 116.792 115.700 -0.011 0.000 2.605 47 S HA 0.704 5.174 4.470 -0.000 0.000 0.308 47 S C -1.221 173.355 174.600 -0.040 0.000 1.113 47 S CA -0.512 57.679 58.200 -0.015 0.000 1.049 47 S CB 0.836 64.038 63.200 0.003 0.000 1.001 47 S HN 0.282 nan 8.310 nan 0.000 0.480 48 L N 3.443 124.624 121.223 -0.071 0.000 2.322 48 L HA 0.613 4.953 4.340 -0.000 0.000 0.279 48 L C 0.701 177.490 176.870 -0.134 0.000 1.036 48 L CA -0.683 54.097 54.840 -0.100 0.000 0.807 48 L CB 0.837 42.826 42.059 -0.117 0.000 1.226 48 L HN 0.815 nan 8.230 nan 0.000 0.433 49 A N 2.432 125.189 122.820 -0.105 0.000 2.535 49 A HA 0.147 4.467 4.320 -0.000 0.000 0.290 49 A C 1.179 178.625 177.584 -0.230 0.000 1.270 49 A CA -0.144 51.827 52.037 -0.110 0.000 0.937 49 A CB -0.491 18.481 19.000 -0.046 0.000 1.096 49 A HN 0.830 nan 8.150 nan 0.000 0.534 50 E N 1.095 121.105 120.200 -0.316 0.000 2.085 50 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 50 E C 1.925 178.359 176.600 -0.275 0.000 0.994 50 E CA 1.570 57.682 56.400 -0.480 0.000 0.801 50 E CB -0.078 29.055 29.700 -0.945 0.000 0.743 50 E HN 0.758 nan 8.360 nan 0.000 0.453 51 Q N 0.302 120.077 119.800 -0.041 0.000 2.173 51 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 51 Q C 2.189 178.027 176.000 -0.271 0.000 0.989 51 Q CA 1.527 57.318 55.803 -0.020 0.000 0.872 51 Q CB -0.261 28.608 28.738 0.219 0.000 0.909 51 Q HN 0.487 nan 8.270 nan 0.000 0.420 52 Q N -0.137 119.284 119.800 -0.633 0.000 2.077 52 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 52 Q C 1.942 177.822 176.000 -0.200 0.000 0.989 52 Q CA 1.230 56.674 55.803 -0.598 0.000 0.853 52 Q CB 0.051 28.531 28.738 -0.430 0.000 0.907 52 Q HN 0.237 nan 8.270 nan 0.000 0.418 53 L N -0.226 120.893 121.223 -0.173 0.000 2.042 53 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 53 L C 2.403 179.251 176.870 -0.035 0.000 1.076 53 L CA 1.142 55.912 54.840 -0.117 0.000 0.749 53 L CB -1.279 40.614 42.059 -0.276 0.000 0.893 53 L HN 0.111 nan 8.230 nan 0.000 0.432 54 V N -0.076 119.790 119.914 -0.080 0.000 2.295 54 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 54 V C 1.717 177.873 176.094 0.104 0.000 1.049 54 V CA 1.965 64.321 62.300 0.093 0.000 1.024 54 V CB -0.450 31.399 31.823 0.044 0.000 0.648 54 V HN 0.435 nan 8.190 nan 0.000 0.447 55 D N -1.800 118.631 120.400 0.051 0.000 2.339 55 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 55 D C 1.231 177.558 176.300 0.045 0.000 1.050 55 D CA 0.699 54.757 54.000 0.096 0.000 0.856 55 D CB 0.149 41.070 40.800 0.201 0.000 0.922 55 D HN 0.565 nan 8.370 nan 0.000 0.518 56 c N -0.388 118.160 118.600 -0.088 0.000 4.100 56 c HA 0.587 5.157 4.570 -0.000 0.000 0.393 56 c C 0.983 174.702 174.090 -0.618 0.000 1.619 56 c CA -0.900 55.284 56.329 -0.242 0.000 1.976 56 c CB -0.368 42.059 42.510 -0.138 0.000 2.992 56 c HN 0.215 nan 8.230 nan 0.000 0.694 57 A N 0.190 122.648 122.820 -0.603 0.000 2.327 57 A HA 0.689 5.009 4.320 -0.000 0.000 0.283 57 A C 0.034 177.535 177.584 -0.137 0.000 1.127 57 A CA 0.107 51.813 52.037 -0.552 0.000 0.810 57 A CB -0.315 18.532 19.000 -0.256 0.000 1.066 57 A HN 0.578 nan 8.150 nan 0.000 0.492 58 F N 0.402 120.319 119.950 -0.055 0.000 3.056 58 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 58 F C 0.872 176.600 175.800 -0.120 0.000 0.907 58 F CA 1.196 59.175 58.000 -0.034 0.000 1.113 58 F CB -1.839 37.199 39.000 0.063 0.000 1.123 58 F HN 1.003 nan 8.300 nan 0.000 0.661 59 N N -0.055 118.600 118.700 -0.076 0.000 2.741 59 N HA -0.276 4.464 4.740 -0.000 0.000 0.250 59 N C -0.506 174.684 175.510 -0.532 0.000 1.115 59 N CA 1.359 54.294 53.050 -0.193 0.000 0.724 59 N CB -0.905 37.504 38.487 -0.129 0.000 1.090 59 N HN 0.719 nan 8.380 nan 0.000 0.558 60 N N -0.828 117.612 118.700 -0.433 0.000 2.487 60 N HA 0.327 5.066 4.740 -0.000 0.000 0.292 60 N C -0.653 174.504 175.510 -0.589 0.000 1.108 60 N CA -0.439 52.201 53.050 -0.683 0.000 0.956 60 N CB 0.573 38.806 38.487 -0.422 0.000 1.176 60 N HN 0.328 nan 8.380 nan 0.000 0.484 61 H N 0.751 119.571 119.070 -0.416 0.000 2.500 61 H HA 0.276 4.832 4.556 -0.000 0.000 0.243 61 H C 1.215 176.474 175.328 -0.113 0.000 1.318 61 H CA -0.548 55.365 56.048 -0.226 0.000 1.077 61 H CB 0.197 29.840 29.762 -0.198 0.000 1.748 61 H HN 0.832 nan 8.280 nan 0.000 0.556 62 G N 0.228 109.117 108.800 0.149 0.000 2.582 62 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.369 62 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.369 62 G C 1.547 176.721 174.900 0.458 0.000 1.370 62 G CA 0.475 45.818 45.100 0.405 0.000 0.955 62 G HN 0.578 nan 8.290 nan 0.000 0.525 63 c N -0.079 118.699 118.600 0.297 0.000 2.421 63 c HA 0.070 4.640 4.570 -0.000 0.000 0.296 63 c C 2.349 176.562 174.090 0.206 0.000 1.470 63 c CA 1.533 58.016 56.329 0.257 0.000 1.779 63 c CB -1.197 41.398 42.510 0.142 0.000 1.715 63 c HN 0.583 nan 8.230 nan 0.000 0.564 64 Q N 0.005 119.900 119.800 0.159 0.000 2.201 64 Q HA 0.424 4.764 4.340 -0.000 0.000 0.217 64 Q C 0.579 176.616 176.000 0.060 0.000 0.860 64 Q CA 0.534 56.391 55.803 0.090 0.000 0.984 64 Q CB 0.414 29.176 28.738 0.039 0.000 1.095 64 Q HN 0.610 nan 8.270 nan 0.000 0.477 65 G N -2.242 106.584 108.800 0.043 0.000 2.375 65 G HA2 0.414 4.374 3.960 -0.000 0.000 0.663 65 G HA3 0.414 4.374 3.960 -0.000 0.000 0.663 65 G C -0.437 174.008 174.900 -0.759 0.000 1.391 65 G CA -0.564 44.458 45.100 -0.131 0.000 0.949 65 G HN 0.472 nan 8.290 nan 0.000 0.646 66 G N -1.511 106.825 108.800 -0.774 0.000 2.340 66 G HA2 0.805 4.764 3.960 -0.000 0.000 0.299 66 G HA3 0.805 4.764 3.960 -0.000 0.000 0.299 66 G C -2.201 172.318 174.900 -0.635 0.000 1.291 66 G CA 0.196 44.398 45.100 -1.497 0.000 0.841 66 G HN 2.035 nan 8.290 nan 0.000 0.500 67 L N 0.051 120.947 121.223 -0.544 0.000 2.611 67 L HA 0.607 4.946 4.340 -0.000 0.000 0.260 67 L C -2.151 174.723 176.870 0.007 0.000 0.924 67 L CA -1.466 53.306 54.840 -0.114 0.000 0.901 67 L CB 2.400 44.380 42.059 -0.132 0.000 1.369 67 L HN 0.302 nan 8.230 nan 0.000 0.415 68 P HA -0.164 nan 4.420 nan 0.000 0.216 68 P C 1.369 178.360 177.300 -0.514 0.000 1.154 68 P CA 2.079 64.959 63.100 -0.367 0.000 0.865 68 P CB 0.193 31.700 31.700 -0.322 0.000 0.789 69 S N 0.021 115.666 115.700 -0.093 0.000 2.359 69 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 69 S C 1.991 176.628 174.600 0.062 0.000 1.039 69 S CA 1.468 59.730 58.200 0.103 0.000 1.042 69 S CB -1.499 61.760 63.200 0.098 0.000 0.915 69 S HN 0.305 nan 8.310 nan 0.000 0.439 70 Q N 1.479 121.286 119.800 0.012 0.000 2.084 70 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 70 Q C 2.594 178.600 176.000 0.011 0.000 0.978 70 Q CA 1.369 57.206 55.803 0.056 0.000 0.844 70 Q CB -0.556 28.199 28.738 0.027 0.000 0.898 70 Q HN 0.691 nan 8.270 nan 0.000 0.426 71 A N 0.425 123.239 122.820 -0.011 0.000 1.933 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 71 A C 1.703 179.252 177.584 -0.058 0.000 1.175 71 A CA 1.079 53.140 52.037 0.039 0.000 0.628 71 A CB -0.618 18.414 19.000 0.053 0.000 0.814 71 A HN 0.272 nan 8.150 nan 0.000 0.444 72 F N 0.647 120.576 119.950 -0.035 0.000 2.134 72 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 72 F C 2.493 178.151 175.800 -0.237 0.000 1.097 72 F CA 1.315 59.244 58.000 -0.117 0.000 1.264 72 F CB -0.647 38.300 39.000 -0.088 0.000 1.001 72 F HN 0.234 nan 8.300 nan 0.000 0.479 73 E N -0.744 119.405 120.200 -0.085 0.000 2.077 73 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 73 E C 2.158 178.281 176.600 -0.795 0.000 0.989 73 E CA 1.236 57.455 56.400 -0.302 0.000 0.800 73 E CB -1.067 28.598 29.700 -0.059 0.000 0.746 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 Y N 1.739 121.347 120.300 -1.152 0.000 2.165 74 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 74 Y C 2.060 177.718 175.900 -0.404 0.000 1.155 74 Y CA 1.411 58.894 58.100 -1.028 0.000 1.164 74 Y CB -0.484 37.733 38.460 -0.405 0.000 0.978 74 Y HN -0.063 nan 8.280 nan 0.000 0.513 75 I N 0.235 120.403 120.570 -0.670 0.000 2.286 75 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 75 I C 2.771 178.658 176.117 -0.384 0.000 1.104 75 I CA 1.530 62.475 61.300 -0.593 0.000 1.397 75 I CB -0.611 37.230 38.000 -0.266 0.000 1.072 75 I HN 0.107 nan 8.210 nan 0.000 0.417 76 R N 1.291 121.585 120.500 -0.344 0.000 2.083 76 R HA -0.207 4.132 4.340 -0.000 0.000 0.237 76 R C 1.310 177.385 176.300 -0.374 0.000 1.137 76 R CA 1.763 57.647 56.100 -0.361 0.000 0.951 76 R CB -0.403 29.589 30.300 -0.514 0.000 0.851 76 R HN 0.267 nan 8.270 nan 0.000 0.434 77 Y N 1.020 121.204 120.300 -0.194 0.000 2.685 77 Y HA 0.150 4.700 4.550 -0.000 0.000 0.365 77 Y C 0.070 175.911 175.900 -0.098 0.000 1.113 77 Y CA 0.572 58.638 58.100 -0.057 0.000 1.470 77 Y CB 0.071 38.642 38.460 0.185 0.000 1.361 77 Y HN 0.071 nan 8.280 nan 0.000 0.490 78 K N -0.458 119.863 120.400 -0.132 0.000 3.537 78 K HA 0.347 4.667 4.320 -0.000 0.000 0.147 78 K C -0.348 176.385 176.600 0.221 0.000 0.968 78 K CA 0.060 56.358 56.287 0.017 0.000 0.879 78 K CB 0.162 32.683 32.500 0.034 0.000 0.691 78 K HN 0.293 nan 8.250 nan 0.000 0.416 79 G N 1.260 110.157 108.800 0.161 0.000 2.351 79 G HA2 0.165 4.125 3.960 -0.000 0.000 0.472 79 G HA3 0.165 4.125 3.960 -0.000 0.000 0.472 79 G C -1.905 173.056 174.900 0.102 0.000 1.570 79 G CA -0.963 44.301 45.100 0.273 0.000 0.921 79 G HN 0.135 nan 8.290 nan 0.000 0.674 80 I N 2.358 122.916 120.570 -0.019 0.000 2.730 80 I HA 0.835 5.005 4.170 -0.000 0.000 0.298 80 I C 0.380 176.476 176.117 -0.035 0.000 1.089 80 I CA -1.757 59.556 61.300 0.022 0.000 1.041 80 I CB 1.982 39.927 38.000 -0.091 0.000 1.235 80 I HN 0.869 nan 8.210 nan 0.000 0.423 81 M N 4.819 124.431 119.600 0.021 0.000 2.706 81 M HA 0.691 5.171 4.480 -0.000 0.000 0.304 81 M C 0.247 176.529 176.300 -0.030 0.000 1.217 81 M CA -0.665 54.622 55.300 -0.021 0.000 0.922 81 M CB 0.999 33.613 32.600 0.023 0.000 1.637 81 M HN 0.554 nan 8.290 nan 0.000 0.492 82 G N 0.049 108.836 108.800 -0.021 0.000 2.606 82 G HA2 0.154 4.114 3.960 -0.000 0.000 0.252 82 G HA3 0.154 4.114 3.960 -0.000 0.000 0.252 82 G C 0.047 174.965 174.900 0.031 0.000 1.206 82 G CA -0.387 44.706 45.100 -0.012 0.000 0.861 82 G HN 0.983 nan 8.290 nan 0.000 0.561 83 E N -0.503 119.710 120.200 0.022 0.000 2.478 83 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 83 E C 1.677 178.321 176.600 0.072 0.000 1.046 83 E CA 0.881 57.315 56.400 0.055 0.000 0.870 83 E CB 0.273 29.992 29.700 0.032 0.000 0.818 83 E HN 0.635 nan 8.360 nan 0.000 0.527 84 D N -0.879 119.551 120.400 0.050 0.000 2.183 84 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 84 D C 1.673 177.998 176.300 0.041 0.000 0.962 84 D CA 1.440 55.465 54.000 0.041 0.000 0.849 84 D CB -0.535 40.280 40.800 0.025 0.000 0.978 84 D HN 0.125 nan 8.370 nan 0.000 0.488 85 T N -4.005 110.580 114.554 0.051 0.000 3.086 85 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 85 T C -0.078 174.659 174.700 0.062 0.000 1.074 85 T CA -0.258 61.864 62.100 0.037 0.000 0.988 85 T CB -0.336 68.547 68.868 0.025 0.000 0.988 85 T HN 0.094 nan 8.240 nan 0.000 0.530 86 Y N 1.732 122.036 120.300 0.006 0.000 2.517 86 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 86 Y C -3.098 172.827 175.900 0.042 0.000 1.130 86 Y CA -3.245 54.869 58.100 0.023 0.000 1.280 86 Y CB 1.123 39.600 38.460 0.029 0.000 1.101 86 Y HN -0.001 nan 8.280 nan 0.000 0.610 87 P HA -0.074 nan 4.420 nan 0.000 0.264 87 P C -0.878 176.564 177.300 0.237 0.000 1.193 87 P CA 0.455 63.656 63.100 0.167 0.000 0.763 87 P CB 0.188 31.933 31.700 0.075 0.000 0.810 88 Y N 4.323 124.686 120.300 0.104 0.000 2.650 88 Y HA -0.007 4.543 4.550 -0.000 0.000 0.342 88 Y C 1.296 177.251 175.900 0.091 0.000 1.110 88 Y CA 0.572 58.730 58.100 0.098 0.000 1.438 88 Y CB 0.251 38.771 38.460 0.100 0.000 1.181 88 Y HN 0.309 nan 8.280 nan 0.000 0.526 89 K N 4.073 124.307 120.400 -0.276 0.000 2.354 89 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 89 K C 1.032 177.329 176.600 -0.504 0.000 1.038 89 K CA 0.585 56.716 56.287 -0.260 0.000 1.052 89 K CB 0.382 32.811 32.500 -0.118 0.000 0.861 89 K HN 0.988 nan 8.250 nan 0.000 0.535 90 G N 3.686 111.829 108.800 -1.095 0.000 2.338 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 90 G C -0.252 174.474 174.900 -0.291 0.000 1.040 90 G CA 1.093 45.620 45.100 -0.955 0.000 1.004 90 G HN 0.497 nan 8.290 nan 0.000 0.509 91 Q N -1.023 118.662 119.800 -0.192 0.000 2.527 91 Q HA 0.445 4.785 4.340 -0.000 0.000 0.280 91 Q C -1.347 174.637 176.000 -0.027 0.000 0.977 91 Q CA -1.202 54.558 55.803 -0.071 0.000 0.837 91 Q CB 1.188 29.884 28.738 -0.071 0.000 1.454 91 Q HN 0.095 nan 8.270 nan 0.000 0.387 92 D N 1.755 122.159 120.400 0.007 0.000 2.488 92 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 92 D C -0.818 175.487 176.300 0.008 0.000 1.138 92 D CA 1.078 55.096 54.000 0.030 0.000 0.873 92 D CB 0.822 41.642 40.800 0.032 0.000 1.183 92 D HN 0.385 nan 8.370 nan 0.000 0.458 93 D N -0.433 119.992 120.400 0.043 0.000 2.610 93 D HA 0.208 4.848 4.640 -0.000 0.000 0.271 93 D C -0.558 175.814 176.300 0.120 0.000 1.174 93 D CA -0.507 53.518 54.000 0.042 0.000 0.949 93 D CB 0.898 41.750 40.800 0.087 0.000 1.430 93 D HN 0.295 nan 8.370 nan 0.000 0.467 94 H N -0.354 118.757 119.070 0.069 0.000 2.652 94 H HA 0.217 4.772 4.556 -0.000 0.000 0.349 94 H C 0.062 175.468 175.328 0.130 0.000 1.099 94 H CA -0.383 55.712 56.048 0.077 0.000 1.417 94 H CB 0.884 30.678 29.762 0.053 0.000 1.457 94 H HN 0.206 nan 8.280 nan 0.000 0.568 95 c N 4.603 123.363 118.600 0.268 0.000 2.648 95 c HA 0.001 4.571 4.570 -0.000 0.000 0.406 95 c C 1.159 175.425 174.090 0.294 0.000 1.406 95 c CA -0.182 56.313 56.329 0.278 0.000 1.610 95 c CB -1.203 41.433 42.510 0.210 0.000 2.451 95 c HN 0.814 nan 8.230 nan 0.000 0.608 96 K N 4.537 125.187 120.400 0.418 0.000 2.410 96 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 96 K C 0.313 177.158 176.600 0.409 0.000 1.023 96 K CA -0.293 56.146 56.287 0.254 0.000 1.149 96 K CB -0.181 32.229 32.500 -0.149 0.000 0.859 96 K HN 0.745 nan 8.250 nan 0.000 0.514 97 F N 2.070 122.260 119.950 0.399 0.000 2.647 97 F HA -0.142 4.385 4.527 -0.000 0.000 0.363 97 F C 0.201 176.120 175.800 0.198 0.000 1.130 97 F CA 0.929 59.112 58.000 0.304 0.000 1.351 97 F CB 0.386 39.522 39.000 0.226 0.000 1.026 97 F HN 0.046 nan 8.300 nan 0.000 0.607 98 Q N 7.531 126.737 119.800 -0.990 0.000 2.444 98 Q HA 0.350 4.690 4.340 -0.000 0.000 0.251 98 Q C -2.495 172.928 176.000 -0.961 0.000 0.939 98 Q CA -2.220 53.193 55.803 -0.649 0.000 0.740 98 Q CB 1.686 30.247 28.738 -0.295 0.000 1.308 98 Q HN 0.350 nan 8.270 nan 0.000 0.461 103 A N 1.323 124.121 122.820 -0.037 0.000 2.366 103 A HA 0.519 4.839 4.320 -0.000 0.000 0.272 103 A C 1.007 178.483 177.584 -0.180 0.000 1.135 103 A CA -0.415 51.598 52.037 -0.040 0.000 0.804 103 A CB -0.216 18.909 19.000 0.208 0.000 1.064 103 A HN 0.433 nan 8.150 nan 0.000 0.499 104 I N -0.241 120.103 120.570 -0.377 0.000 3.366 104 I HA 0.518 4.688 4.170 -0.000 0.000 0.267 104 I C 0.982 176.704 176.117 -0.658 0.000 1.149 104 I CA 0.381 61.469 61.300 -0.353 0.000 1.436 104 I CB -0.118 37.784 38.000 -0.163 0.000 1.379 104 I HN 0.484 nan 8.210 nan 0.000 0.460 105 A N 0.673 123.081 122.820 -0.686 0.000 2.256 105 A HA 0.812 5.132 4.320 -0.000 0.000 0.318 105 A C -0.923 176.082 177.584 -0.966 0.000 1.103 105 A CA -0.175 51.519 52.037 -0.572 0.000 0.860 105 A CB 0.614 19.457 19.000 -0.261 0.000 1.182 105 A HN 0.415 nan 8.150 nan 0.000 0.501 106 F N -1.886 118.040 119.950 -0.041 0.000 2.985 106 F HA 0.617 5.144 4.527 -0.000 0.000 0.322 106 F C -0.555 175.188 175.800 -0.095 0.000 1.187 106 F CA -0.741 57.218 58.000 -0.068 0.000 0.910 106 F CB 1.856 40.820 39.000 -0.060 0.000 1.411 106 F HN 0.399 nan 8.300 nan 0.000 0.492 107 V N 0.693 120.674 119.914 0.112 0.000 2.851 107 V HA 0.310 4.430 4.120 -0.000 0.000 0.307 107 V C -0.004 176.031 176.094 -0.098 0.000 1.129 107 V CA -0.902 61.373 62.300 -0.041 0.000 0.932 107 V CB 2.108 33.873 31.823 -0.096 0.000 1.024 107 V HN 0.812 nan 8.190 nan 0.000 0.426 108 K N 1.692 122.020 120.400 -0.121 0.000 2.214 108 K HA 0.257 4.577 4.320 -0.000 0.000 0.201 108 K C 0.170 176.667 176.600 -0.170 0.000 1.049 108 K CA 0.993 57.198 56.287 -0.136 0.000 0.978 108 K CB 0.461 32.896 32.500 -0.109 0.000 0.842 108 K HN 0.853 nan 8.250 nan 0.000 0.474 109 D N -1.638 118.652 120.400 -0.184 0.000 2.779 109 D HA 0.243 4.883 4.640 -0.000 0.000 0.331 109 D C -2.207 173.955 176.300 -0.229 0.000 1.331 109 D CA -0.629 53.257 54.000 -0.191 0.000 0.866 109 D CB 2.213 42.916 40.800 -0.163 0.000 1.409 109 D HN -0.107 nan 8.370 nan 0.000 0.486 110 V N 0.205 119.986 119.914 -0.222 0.000 2.733 110 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 110 V C -1.574 174.336 176.094 -0.307 0.000 1.084 110 V CA -0.196 61.940 62.300 -0.274 0.000 0.905 110 V CB 1.267 33.019 31.823 -0.118 0.000 1.010 110 V HN 0.785 nan 8.190 nan 0.000 0.424 111 A N 4.941 127.443 122.820 -0.530 0.000 2.292 111 A HA 0.870 5.189 4.320 -0.000 0.000 0.319 111 A C -0.509 176.859 177.584 -0.359 0.000 1.206 111 A CA -0.589 51.107 52.037 -0.568 0.000 0.835 111 A CB 0.558 18.861 19.000 -1.161 0.000 1.164 111 A HN 0.918 nan 8.150 nan 0.000 0.505 112 N N 1.779 120.372 118.700 -0.177 0.000 2.479 112 N HA 0.366 5.106 4.740 -0.000 0.000 0.261 112 N C -0.860 174.640 175.510 -0.017 0.000 0.979 112 N CA -0.243 52.774 53.050 -0.054 0.000 0.930 112 N CB 1.178 39.658 38.487 -0.012 0.000 1.172 112 N HN 0.598 nan 8.380 nan 0.000 0.499 113 I N 1.527 122.114 120.570 0.028 0.000 2.581 113 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 113 I C 0.647 176.794 176.117 0.050 0.000 1.129 113 I CA 0.260 61.596 61.300 0.060 0.000 1.397 113 I CB -0.091 37.966 38.000 0.095 0.000 1.399 113 I HN 0.340 nan 8.210 nan 0.000 0.537 114 T N 8.030 122.610 114.554 0.044 0.000 2.830 114 T HA -0.149 4.201 4.350 -0.000 0.000 0.282 114 T C 0.399 175.125 174.700 0.044 0.000 1.024 114 T CA 0.076 62.200 62.100 0.039 0.000 1.144 114 T CB -0.024 68.867 68.868 0.039 0.000 1.035 114 T HN 0.516 nan 8.240 nan 0.000 0.507 115 M N 4.606 124.230 119.600 0.041 0.000 2.274 115 M HA -0.142 4.338 4.480 -0.000 0.000 0.377 115 M C 0.798 177.124 176.300 0.043 0.000 1.428 115 M CA 0.791 56.117 55.300 0.044 0.000 0.907 115 M CB -0.045 32.579 32.600 0.039 0.000 1.974 115 M HN 0.763 nan 8.290 nan 0.000 0.479 116 N N 1.451 120.179 118.700 0.047 0.000 2.936 116 N HA -0.205 4.535 4.740 -0.000 0.000 0.236 116 N C -0.778 174.759 175.510 0.045 0.000 0.930 116 N CA 1.370 54.448 53.050 0.046 0.000 0.966 116 N CB -1.302 37.211 38.487 0.043 0.000 1.090 116 N HN 0.772 nan 8.380 nan 0.000 0.592 117 D N 1.337 121.765 120.400 0.046 0.000 2.453 117 D HA 0.150 4.790 4.640 -0.000 0.000 0.223 117 D C 1.191 177.525 176.300 0.057 0.000 1.183 117 D CA 0.072 54.103 54.000 0.050 0.000 0.933 117 D CB 0.330 41.161 40.800 0.052 0.000 1.038 117 D HN 0.278 nan 8.370 nan 0.000 0.513 118 E N 2.332 122.571 120.200 0.064 0.000 2.106 118 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 118 E C 1.294 177.968 176.600 0.123 0.000 0.984 118 E CA 0.730 57.193 56.400 0.106 0.000 0.806 118 E CB 0.314 30.091 29.700 0.128 0.000 0.750 118 E HN 0.397 nan 8.360 nan 0.000 0.458 119 E N 0.109 120.347 120.200 0.062 0.000 2.077 119 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 119 E C 1.940 178.546 176.600 0.010 0.000 0.989 119 E CA 1.035 57.449 56.400 0.023 0.000 0.800 119 E CB -0.137 29.593 29.700 0.049 0.000 0.746 119 E HN 0.362 nan 8.360 nan 0.000 0.452 120 A N 0.656 123.507 122.820 0.053 0.000 1.972 120 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 120 A C 2.232 179.858 177.584 0.069 0.000 1.169 120 A CA 1.381 53.456 52.037 0.063 0.000 0.635 120 A CB -0.422 18.629 19.000 0.085 0.000 0.810 120 A HN 0.201 nan 8.150 nan 0.000 0.446 121 M N -0.865 118.794 119.600 0.098 0.000 2.059 121 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 121 M C 2.144 178.572 176.300 0.213 0.000 1.072 121 M CA 1.714 57.101 55.300 0.144 0.000 1.117 121 M CB -0.389 32.255 32.600 0.075 0.000 1.320 121 M HN 0.264 nan 8.290 nan 0.000 0.408 122 V N 0.567 120.595 119.914 0.190 0.000 2.317 122 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 122 V C 2.200 178.052 176.094 -0.404 0.000 1.065 122 V CA 2.389 64.558 62.300 -0.219 0.000 1.049 122 V CB -0.976 30.515 31.823 -0.553 0.000 0.651 122 V HN 0.580 nan 8.190 nan 0.000 0.450 123 E N 0.279 120.185 120.200 -0.490 0.000 2.031 123 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 123 E C 2.266 178.709 176.600 -0.263 0.000 0.994 123 E CA 1.526 57.487 56.400 -0.731 0.000 0.800 123 E CB -0.280 29.184 29.700 -0.393 0.000 0.752 123 E HN 0.552 nan 8.360 nan 0.000 0.447 124 A N 0.840 123.645 122.820 -0.026 0.000 1.883 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 124 A C 2.220 179.826 177.584 0.037 0.000 1.186 124 A CA 1.629 53.695 52.037 0.048 0.000 0.624 124 A CB -0.799 18.280 19.000 0.131 0.000 0.822 124 A HN 0.238 nan 8.150 nan 0.000 0.444 125 V N 1.849 121.861 119.914 0.163 0.000 3.519 125 V HA -0.174 3.945 4.120 -0.000 0.000 0.272 125 V C 1.837 178.148 176.094 0.361 0.000 1.238 125 V CA 0.501 63.039 62.300 0.397 0.000 1.194 125 V CB -1.413 30.734 31.823 0.540 0.000 0.923 125 V HN 0.483 nan 8.190 nan 0.000 0.517 126 L N -0.474 120.675 121.223 -0.123 0.000 2.425 126 L HA -0.333 4.007 4.340 -0.000 0.000 0.222 126 L C 1.990 178.647 176.870 -0.355 0.000 1.106 126 L CA 2.627 57.258 54.840 -0.348 0.000 0.844 126 L CB -1.101 40.547 42.059 -0.684 0.000 0.907 126 L HN 0.492 nan 8.230 nan 0.000 0.452 127 Y N -2.652 117.709 120.300 0.102 0.000 2.652 127 Y HA 0.247 4.797 4.550 -0.000 0.000 0.275 127 Y C 1.183 176.871 175.900 -0.354 0.000 1.133 127 Y CA -0.207 57.842 58.100 -0.084 0.000 1.246 127 Y CB 0.389 38.706 38.460 -0.239 0.000 1.334 127 Y HN 0.305 nan 8.280 nan 0.000 0.493 128 N N -1.692 116.797 118.700 -0.352 0.000 3.545 128 N HA 0.286 5.026 4.740 -0.000 0.000 0.227 128 N C -3.255 171.921 175.510 -0.557 0.000 1.380 128 N CA -1.445 51.120 53.050 -0.808 0.000 0.892 128 N CB 1.635 39.744 38.487 -0.631 0.000 1.441 128 N HN -0.386 nan 8.380 nan 0.000 0.497 129 P HA 0.113 nan 4.420 nan 0.000 0.272 129 P C -1.108 176.179 177.300 -0.022 0.000 1.223 129 P CA -0.235 62.784 63.100 -0.136 0.000 0.784 129 P CB 0.755 32.398 31.700 -0.095 0.000 0.923 130 V N 2.881 122.855 119.914 0.100 0.000 2.394 130 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 130 V C 0.245 176.465 176.094 0.210 0.000 1.031 130 V CA -0.065 62.324 62.300 0.148 0.000 0.881 130 V CB 1.274 33.163 31.823 0.111 0.000 0.982 130 V HN 0.474 nan 8.190 nan 0.000 0.451 131 S N 6.603 122.462 115.700 0.264 0.000 2.455 131 S HA 0.498 4.968 4.470 -0.000 0.000 0.278 131 S C -0.461 174.294 174.600 0.258 0.000 1.216 131 S CA -0.152 58.197 58.200 0.250 0.000 1.055 131 S CB -0.254 63.151 63.200 0.341 0.000 0.939 131 S HN 0.590 nan 8.310 nan 0.000 0.494 132 F N 1.486 121.440 119.950 0.008 0.000 2.675 132 F HA 0.949 5.476 4.527 -0.000 0.000 0.324 132 F C -0.681 175.141 175.800 0.037 0.000 1.106 132 F CA -1.353 56.640 58.000 -0.011 0.000 0.970 132 F CB 0.857 39.786 39.000 -0.120 0.000 1.385 132 F HN 0.498 nan 8.300 nan 0.000 0.489 133 A N 1.315 124.081 122.820 -0.089 0.000 2.539 133 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 133 A C -1.643 176.063 177.584 0.204 0.000 1.073 133 A CA -0.518 51.433 52.037 -0.143 0.000 0.700 133 A CB 1.370 20.342 19.000 -0.047 0.000 1.296 133 A HN 1.481 nan 8.150 nan 0.000 0.405 134 F N -0.805 119.079 119.950 -0.110 0.000 2.779 134 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 134 F C -0.558 175.249 175.800 0.012 0.000 1.164 134 F CA -0.832 57.197 58.000 0.048 0.000 0.924 134 F CB 1.380 40.498 39.000 0.197 0.000 1.348 134 F HN 0.589 nan 8.300 nan 0.000 0.467 135 E N 2.442 122.598 120.200 -0.075 0.000 2.052 135 E HA 0.408 4.758 4.350 -0.000 0.000 0.283 135 E C -1.101 175.305 176.600 -0.323 0.000 1.071 135 E CA -0.353 55.936 56.400 -0.185 0.000 0.851 135 E CB 1.352 31.058 29.700 0.009 0.000 1.066 135 E HN 0.612 nan 8.360 nan 0.000 0.396 139 N N 1.129 119.911 118.700 0.137 0.000 2.348 139 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 139 N C 1.454 177.054 175.510 0.151 0.000 1.019 139 N CA 1.907 55.028 53.050 0.117 0.000 0.880 139 N CB -0.062 38.469 38.487 0.074 0.000 0.965 139 N HN 0.795 nan 8.380 nan 0.000 0.437 140 D N -1.469 119.055 120.400 0.207 0.000 2.183 140 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 140 D C 1.684 178.122 176.300 0.230 0.000 0.962 140 D CA 0.231 54.362 54.000 0.218 0.000 0.849 140 D CB -0.640 40.321 40.800 0.269 0.000 0.978 140 D HN 0.219 nan 8.370 nan 0.000 0.488 141 F N 1.348 121.341 119.950 0.072 0.000 2.307 141 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 141 F C 1.603 177.527 175.800 0.208 0.000 1.076 141 F CA 1.027 58.962 58.000 -0.109 0.000 1.383 141 F CB -0.060 38.783 39.000 -0.263 0.000 1.055 141 F HN -0.026 nan 8.300 nan 0.000 0.526 142 L N -0.499 120.840 121.223 0.193 0.000 2.141 142 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 142 L C 2.091 179.120 176.870 0.265 0.000 1.094 142 L CA 1.167 56.143 54.840 0.227 0.000 0.763 142 L CB -0.570 41.543 42.059 0.090 0.000 0.908 142 L HN 0.162 nan 8.230 nan 0.000 0.437 143 M N -1.328 118.343 119.600 0.119 0.000 2.628 143 M HA -0.009 4.471 4.480 -0.000 0.000 0.232 143 M C 0.095 176.349 176.300 -0.076 0.000 1.128 143 M CA -0.065 55.259 55.300 0.040 0.000 1.040 143 M CB -0.250 32.371 32.600 0.036 0.000 1.608 143 M HN 0.059 nan 8.290 nan 0.000 0.507 144 Y N 1.751 121.886 120.300 -0.275 0.000 2.650 144 Y HA -0.047 4.503 4.550 -0.000 0.000 0.331 144 Y C 0.922 176.448 175.900 -0.622 0.000 1.165 144 Y CA 0.793 58.612 58.100 -0.468 0.000 1.473 144 Y CB 0.346 38.347 38.460 -0.765 0.000 1.224 144 Y HN 0.106 nan 8.280 nan 0.000 0.533 145 R N 3.375 123.199 120.500 -1.126 0.000 2.144 145 R HA 0.187 4.526 4.340 -0.000 0.000 0.195 145 R C -0.542 175.141 176.300 -1.029 0.000 1.077 145 R CA 0.425 55.991 56.100 -0.890 0.000 1.120 145 R CB 0.310 30.332 30.300 -0.463 0.000 1.060 145 R HN 0.581 nan 8.270 nan 0.000 0.520 146 K N -0.973 118.823 120.400 -1.007 0.000 2.568 146 K HA 0.626 4.946 4.320 -0.000 0.000 0.273 146 K C -0.416 176.041 176.600 -0.239 0.000 0.951 146 K CA -0.279 55.685 56.287 -0.538 0.000 0.854 146 K CB 1.883 34.226 32.500 -0.263 0.000 1.424 146 K HN 0.199 nan 8.250 nan 0.000 0.427 147 G N 0.779 109.605 108.800 0.043 0.000 2.549 147 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.404 147 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.404 147 G C -1.093 173.979 174.900 0.286 0.000 1.292 147 G CA -0.626 44.547 45.100 0.121 0.000 0.935 147 G HN 0.728 nan 8.290 nan 0.000 0.512 148 I N 1.260 121.940 120.570 0.183 0.000 2.308 148 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 148 I C 0.338 176.650 176.117 0.326 0.000 1.078 148 I CA -0.491 60.936 61.300 0.212 0.000 1.292 148 I CB 0.637 38.721 38.000 0.139 0.000 1.423 148 I HN 0.512 nan 8.210 nan 0.000 0.493 149 Y N 6.873 127.355 120.300 0.304 0.000 2.346 149 Y HA 0.348 4.897 4.550 -0.000 0.000 0.330 149 Y C 0.242 176.301 175.900 0.266 0.000 1.178 149 Y CA -0.090 58.211 58.100 0.335 0.000 1.331 149 Y CB 1.067 39.769 38.460 0.403 0.000 1.253 149 Y HN 0.524 nan 8.280 nan 0.000 0.529 150 S N 4.003 119.220 115.700 -0.804 0.000 2.603 150 S HA 0.358 4.827 4.470 -0.000 0.000 0.274 150 S C -1.541 172.654 174.600 -0.674 0.000 1.168 150 S CA -0.703 57.145 58.200 -0.587 0.000 0.963 150 S CB 0.949 64.049 63.200 -0.167 0.000 1.078 150 S HN 0.705 nan 8.310 nan 0.000 0.477 151 S N 3.246 118.681 115.700 -0.442 0.000 2.420 151 S HA 0.336 4.805 4.470 -0.000 0.000 0.313 151 S C 1.057 175.659 174.600 0.004 0.000 1.079 151 S CA -0.475 57.669 58.200 -0.093 0.000 1.104 151 S CB 0.373 63.657 63.200 0.140 0.000 0.969 151 S HN 0.794 nan 8.310 nan 0.000 0.471 152 T N 3.341 117.914 114.554 0.032 0.000 3.077 152 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 152 T C 0.903 175.638 174.700 0.057 0.000 1.146 152 T CA 0.832 62.958 62.100 0.042 0.000 1.091 152 T CB -0.003 68.895 68.868 0.050 0.000 0.892 152 T HN 0.514 nan 8.240 nan 0.000 0.533 153 S N -0.183 115.563 115.700 0.077 0.000 2.911 153 S HA 0.178 4.648 4.470 -0.000 0.000 0.261 153 S C 0.979 175.632 174.600 0.089 0.000 1.021 153 S CA -0.744 57.503 58.200 0.078 0.000 1.222 153 S CB -0.184 63.062 63.200 0.078 0.000 1.171 153 S HN 0.783 nan 8.310 nan 0.000 0.669 154 c N 1.094 119.758 118.600 0.107 0.000 2.633 154 c HA 0.542 5.112 4.570 -0.000 0.000 0.345 154 c C 1.777 175.922 174.090 0.092 0.000 1.384 154 c CA 0.213 56.612 56.329 0.117 0.000 2.418 154 c CB -0.085 42.526 42.510 0.168 0.000 2.425 154 c HN 0.671 nan 8.230 nan 0.000 0.705 155 D N 0.414 120.833 120.400 0.031 0.000 4.253 155 D HA -0.366 4.274 4.640 -0.000 0.000 0.384 155 D C 1.233 177.544 176.300 0.018 0.000 1.474 155 D CA 2.730 56.744 54.000 0.022 0.000 1.346 155 D CB -0.781 40.029 40.800 0.016 0.000 0.619 155 D HN 0.881 nan 8.370 nan 0.000 0.901 156 K N 0.076 120.487 120.400 0.019 0.000 3.218 156 K HA -0.016 4.304 4.320 -0.000 0.000 0.267 156 K C -0.276 176.320 176.600 -0.007 0.000 0.733 156 K CA 0.465 56.757 56.287 0.007 0.000 1.001 156 K CB -0.836 31.673 32.500 0.014 0.000 0.930 156 K HN 0.324 nan 8.250 nan 0.000 0.431 157 V N 1.389 121.301 119.914 -0.003 0.000 2.338 157 V HA 0.115 4.235 4.120 -0.000 0.000 0.255 157 V C -0.144 175.911 176.094 -0.066 0.000 1.082 157 V CA -0.823 61.464 62.300 -0.023 0.000 0.951 157 V CB 0.160 32.000 31.823 0.028 0.000 1.102 157 V HN 0.327 nan 8.190 nan 0.000 0.489 158 N N 2.028 120.653 118.700 -0.125 0.000 2.535 158 N HA 0.305 5.045 4.740 -0.000 0.000 0.294 158 N C -0.486 174.979 175.510 -0.075 0.000 1.408 158 N CA -0.436 52.559 53.050 -0.090 0.000 0.927 158 N CB 0.005 38.452 38.487 -0.066 0.000 1.276 158 N HN 0.856 nan 8.380 nan 0.000 0.505 159 H N -0.352 118.534 119.070 -0.307 0.000 3.218 159 H HA 0.499 5.054 4.556 -0.000 0.000 0.300 159 H C -1.670 173.490 175.328 -0.281 0.000 1.304 159 H CA -0.796 55.061 56.048 -0.320 0.000 1.562 159 H CB 0.632 30.076 29.762 -0.531 0.000 2.216 159 H HN 0.327 nan 8.280 nan 0.000 0.371 160 A N 4.389 126.958 122.820 -0.418 0.000 2.276 160 A HA 0.678 4.998 4.320 -0.000 0.000 0.300 160 A C -0.052 177.216 177.584 -0.526 0.000 1.235 160 A CA 0.207 52.018 52.037 -0.377 0.000 0.867 160 A CB 0.010 18.922 19.000 -0.146 0.000 1.137 160 A HN 0.579 nan 8.150 nan 0.000 0.527 161 V N 0.924 120.498 119.914 -0.568 0.000 3.344 161 V HA 0.830 4.949 4.120 -0.000 0.000 0.301 161 V C -0.304 175.643 176.094 -0.246 0.000 1.286 161 V CA -0.937 61.122 62.300 -0.403 0.000 1.028 161 V CB 1.229 32.921 31.823 -0.218 0.000 1.223 161 V HN 0.954 nan 8.190 nan 0.000 0.478 162 L N 0.524 121.718 121.223 -0.048 0.000 2.516 162 L HA 0.854 5.194 4.340 -0.000 0.000 0.267 162 L C -0.290 176.687 176.870 0.179 0.000 0.957 162 L CA -0.561 54.341 54.840 0.103 0.000 0.860 162 L CB 1.470 43.567 42.059 0.063 0.000 1.265 162 L HN 1.045 nan 8.230 nan 0.000 0.403 163 A N 4.077 127.034 122.820 0.229 0.000 2.302 163 A HA 0.493 4.813 4.320 -0.000 0.000 0.295 163 A C 0.718 178.470 177.584 0.280 0.000 1.235 163 A CA -0.005 52.142 52.037 0.184 0.000 0.876 163 A CB 0.628 19.583 19.000 -0.076 0.000 1.133 163 A HN 0.968 nan 8.150 nan 0.000 0.533 164 V N 1.055 121.174 119.914 0.341 0.000 3.565 164 V HA 0.590 4.709 4.120 -0.000 0.000 0.260 164 V C 0.853 177.224 176.094 0.461 0.000 1.231 164 V CA 0.755 63.307 62.300 0.420 0.000 1.100 164 V CB -0.884 31.181 31.823 0.405 0.000 0.807 164 V HN 1.278 nan 8.190 nan 0.000 0.454 165 G N -0.305 108.723 108.800 0.379 0.000 2.489 165 G HA2 0.612 4.571 3.960 -0.000 0.000 0.305 165 G HA3 0.612 4.571 3.960 -0.000 0.000 0.305 165 G C -1.740 173.306 174.900 0.244 0.000 1.311 165 G CA -0.196 45.016 45.100 0.188 0.000 0.813 165 G HN 0.753 nan 8.290 nan 0.000 0.480 166 Y N -3.123 117.126 120.300 -0.084 0.000 2.656 166 Y HA 0.798 5.348 4.550 -0.000 0.000 0.334 166 Y C 0.528 176.171 175.900 -0.429 0.000 1.179 166 Y CA -0.388 57.507 58.100 -0.341 0.000 1.050 166 Y CB 1.426 39.475 38.460 -0.685 0.000 1.308 166 Y HN 1.450 nan 8.280 nan 0.000 0.456 167 G N 0.395 108.793 108.800 -0.670 0.000 3.990 167 G HA2 0.108 4.067 3.960 -0.000 0.000 0.204 167 G HA3 0.108 4.067 3.960 -0.000 0.000 0.204 167 G C -0.190 174.208 174.900 -0.837 0.000 1.420 167 G CA -0.150 44.565 45.100 -0.643 0.000 0.942 167 G HN 0.815 nan 8.290 nan 0.000 0.606 168 I N 3.472 124.071 120.570 0.049 0.000 2.760 168 I HA -0.136 4.034 4.170 -0.000 0.000 0.143 168 I C -1.491 174.670 176.117 0.073 0.000 0.888 168 I CA 0.139 61.480 61.300 0.069 0.000 2.757 168 I CB 0.011 38.075 38.000 0.106 0.000 0.578 168 I HN 0.198 nan 8.210 nan 0.000 0.352 169 P HA 0.488 nan 4.420 nan 0.000 0.290 169 P C -1.411 175.857 177.300 -0.054 0.000 1.275 169 P CA -0.311 62.712 63.100 -0.128 0.000 0.841 169 P CB 1.563 33.158 31.700 -0.176 0.000 1.042 170 Y N -2.018 118.231 120.300 -0.086 0.000 2.655 170 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 170 Y C -1.435 174.406 175.900 -0.098 0.000 1.154 170 Y CA -1.511 56.571 58.100 -0.030 0.000 1.055 170 Y CB 0.566 39.063 38.460 0.062 0.000 1.295 170 Y HN 0.295 nan 8.280 nan 0.000 0.465 171 W N 0.914 122.355 121.300 0.234 0.000 2.578 171 W HA 0.783 5.443 4.660 -0.000 0.000 0.364 171 W C -0.967 175.699 176.519 0.246 0.000 1.144 171 W CA -0.851 56.574 57.345 0.134 0.000 1.242 171 W CB 1.533 30.956 29.460 -0.061 0.000 1.382 171 W HN 0.380 nan 8.180 nan 0.000 0.625 172 I N 2.720 123.569 120.570 0.465 0.000 2.411 172 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 172 I C -0.914 175.342 176.117 0.231 0.000 1.012 172 I CA -0.930 60.557 61.300 0.310 0.000 1.119 172 I CB 0.733 38.901 38.000 0.281 0.000 1.261 172 I HN -0.070 nan 8.210 nan 0.000 0.448 173 V N 5.211 125.122 119.914 -0.004 0.000 2.459 173 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 173 V C -0.010 175.990 176.094 -0.155 0.000 1.029 173 V CA -0.957 61.227 62.300 -0.194 0.000 0.874 173 V CB 1.638 32.929 31.823 -0.887 0.000 0.985 173 V HN 0.641 nan 8.190 nan 0.000 0.438 174 K N 4.026 124.323 120.400 -0.172 0.000 2.267 174 K HA 0.306 4.626 4.320 -0.000 0.000 0.282 174 K C -0.068 176.371 176.600 -0.268 0.000 1.078 174 K CA -0.348 55.584 56.287 -0.593 0.000 0.903 174 K CB 0.531 32.843 32.500 -0.313 0.000 1.111 174 K HN 0.769 nan 8.250 nan 0.000 0.475 175 N N 0.954 119.524 118.700 -0.216 0.000 2.476 175 N HA 0.213 4.953 4.740 -0.000 0.000 0.287 175 N C -0.955 174.401 175.510 -0.257 0.000 1.262 175 N CA -0.341 52.604 53.050 -0.176 0.000 0.980 175 N CB 1.291 39.647 38.487 -0.219 0.000 1.163 175 N HN 0.600 nan 8.380 nan 0.000 0.592 176 S N -0.096 115.379 115.700 -0.375 0.000 2.204 176 S HA 0.366 4.836 4.470 -0.000 0.000 0.178 176 S C -1.049 173.465 174.600 -0.144 0.000 1.493 176 S CA -0.741 57.246 58.200 -0.354 0.000 1.266 176 S CB -0.552 62.278 63.200 -0.617 0.000 1.232 176 S HN 0.541 nan 8.310 nan 0.000 0.406 177 W N 1.516 122.663 121.300 -0.254 0.000 1.641 177 W HA 0.607 5.267 4.660 -0.000 0.000 0.294 177 W C 0.840 177.302 176.519 -0.095 0.000 0.886 177 W CA -0.542 56.656 57.345 -0.245 0.000 2.194 177 W CB 0.173 29.385 29.460 -0.412 0.000 1.139 177 W HN 1.020 nan 8.180 nan 0.000 0.502 178 G N 2.242 111.113 108.800 0.118 0.000 2.731 178 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 178 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 178 G C -1.412 173.602 174.900 0.190 0.000 1.395 178 G CA -0.609 44.565 45.100 0.123 0.000 0.870 178 G HN -0.096 nan 8.290 nan 0.000 0.591 179 P HA 0.030 nan 4.420 nan 0.000 0.253 179 P C 0.890 178.305 177.300 0.191 0.000 1.281 179 P CA 0.696 63.910 63.100 0.190 0.000 0.792 179 P CB 0.438 32.228 31.700 0.151 0.000 1.193 180 Q N -1.834 118.086 119.800 0.200 0.000 2.396 180 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 180 Q C 0.487 176.613 176.000 0.210 0.000 0.906 180 Q CA 0.185 56.087 55.803 0.165 0.000 0.927 180 Q CB -0.089 28.725 28.738 0.127 0.000 1.069 180 Q HN 0.353 nan 8.270 nan 0.000 0.523 181 W N 2.004 123.373 121.300 0.116 0.000 2.272 181 W HA 0.389 5.049 4.660 -0.000 0.000 0.318 181 W C 1.143 177.759 176.519 0.161 0.000 1.255 181 W CA 1.414 58.843 57.345 0.141 0.000 1.200 181 W CB 0.425 30.034 29.460 0.248 0.000 1.170 181 W HN 0.431 nan 8.180 nan 0.000 0.549 182 G N 4.883 113.246 108.800 -0.728 0.000 2.651 182 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.315 182 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.315 182 G C 0.094 174.894 174.900 -0.166 0.000 1.258 182 G CA 0.835 45.547 45.100 -0.645 0.000 1.002 182 G HN 0.679 nan 8.290 nan 0.000 0.551 183 M N 1.633 121.279 119.600 0.078 0.000 3.176 183 M HA 0.332 4.811 4.480 -0.000 0.000 0.284 183 M C 0.630 177.079 176.300 0.249 0.000 1.392 183 M CA 0.352 55.735 55.300 0.138 0.000 1.520 183 M CB -0.598 32.114 32.600 0.188 0.000 1.100 183 M HN 0.601 nan 8.290 nan 0.000 0.555 184 N N 1.443 120.261 118.700 0.197 0.000 2.725 184 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 184 N C 0.639 176.374 175.510 0.376 0.000 1.103 184 N CA 0.571 53.766 53.050 0.241 0.000 0.707 184 N CB -0.888 37.712 38.487 0.189 0.000 1.043 184 N HN 1.057 nan 8.380 nan 0.000 0.553 185 G N -2.385 106.655 108.800 0.400 0.000 2.144 185 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 185 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 185 G C -0.389 174.675 174.900 0.274 0.000 0.988 185 G CA 0.144 45.463 45.100 0.365 0.000 0.659 185 G HN 0.467 nan 8.290 nan 0.000 0.522 186 Y N -0.731 119.803 120.300 0.389 0.000 2.576 186 Y HA 0.742 5.292 4.550 -0.000 0.000 0.346 186 Y C 0.224 176.417 175.900 0.488 0.000 1.018 186 Y CA -1.098 57.233 58.100 0.384 0.000 1.050 186 Y CB 1.807 40.388 38.460 0.201 0.000 1.280 186 Y HN 0.403 nan 8.280 nan 0.000 0.474 187 F N -0.292 119.844 119.950 0.309 0.000 2.645 187 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 187 F C -2.381 173.483 175.800 0.108 0.000 1.102 187 F CA -1.333 56.657 58.000 -0.016 0.000 0.952 187 F CB 0.914 39.569 39.000 -0.574 0.000 1.326 187 F HN 0.134 nan 8.300 nan 0.000 0.456 188 L N 3.016 124.344 121.223 0.175 0.000 2.330 188 L HA 0.706 5.046 4.340 -0.000 0.000 0.271 188 L C -0.791 176.259 176.870 0.300 0.000 1.013 188 L CA -1.000 53.926 54.840 0.144 0.000 0.816 188 L CB 1.854 43.894 42.059 -0.032 0.000 1.287 188 L HN 0.824 nan 8.230 nan 0.000 0.435 189 I N 0.686 121.450 120.570 0.324 0.000 2.644 189 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 189 I C -0.394 175.912 176.117 0.315 0.000 1.180 189 I CA -0.605 60.908 61.300 0.356 0.000 1.040 189 I CB 1.786 39.989 38.000 0.340 0.000 1.255 189 I HN 0.659 nan 8.210 nan 0.000 0.422 190 E N 6.494 126.828 120.200 0.223 0.000 2.765 190 E HA -0.107 4.243 4.350 -0.000 0.000 0.256 190 E C -0.471 176.244 176.600 0.190 0.000 0.935 190 E CA 0.550 57.054 56.400 0.174 0.000 0.954 190 E CB 0.567 30.322 29.700 0.092 0.000 0.908 190 E HN 0.399 nan 8.360 nan 0.000 0.500 191 R N 2.910 123.485 120.500 0.124 0.000 2.474 191 R HA 0.602 4.942 4.340 -0.000 0.000 0.295 191 R C -0.242 176.062 176.300 0.006 0.000 0.980 191 R CA 0.387 56.521 56.100 0.057 0.000 0.934 191 R CB 1.240 31.328 30.300 -0.353 0.000 1.101 191 R HN 0.720 nan 8.270 nan 0.000 0.469 199 M N 1.707 121.359 119.600 0.086 0.000 2.255 199 M HA 0.051 4.531 4.480 -0.000 0.000 0.356 199 M C 0.716 177.106 176.300 0.150 0.000 1.338 199 M CA 0.893 56.251 55.300 0.097 0.000 0.962 199 M CB -1.096 31.560 32.600 0.094 0.000 1.877 199 M HN 0.530 nan 8.290 nan 0.000 0.463 200 c N 4.303 123.013 118.600 0.184 0.000 4.056 200 c HA -0.144 4.426 4.570 -0.000 0.000 0.298 200 c C 1.353 175.621 174.090 0.297 0.000 1.456 200 c CA 0.982 57.475 56.329 0.274 0.000 2.037 200 c CB -2.957 39.830 42.510 0.462 0.000 1.295 200 c HN 1.537 nan 8.230 nan 0.000 0.733 201 G N -0.966 107.955 108.800 0.203 0.000 2.198 201 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 201 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 201 G C 0.594 175.627 174.900 0.222 0.000 1.042 201 G CA 0.338 45.546 45.100 0.180 0.000 0.791 201 G HN 0.737 nan 8.290 nan 0.000 0.502 202 L N -0.383 120.947 121.223 0.178 0.000 2.010 202 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 202 L C 2.897 179.774 176.870 0.011 0.000 1.077 202 L CA 3.127 58.001 54.840 0.056 0.000 0.773 202 L CB -0.136 41.790 42.059 -0.222 0.000 0.892 202 L HN 0.674 nan 8.230 nan 0.000 0.436 203 A N -1.802 121.020 122.820 0.004 0.000 2.345 203 A HA 0.365 4.685 4.320 -0.000 0.000 0.225 203 A C 2.166 179.792 177.584 0.070 0.000 1.243 203 A CA 0.670 52.715 52.037 0.012 0.000 0.875 203 A CB -0.445 18.559 19.000 0.006 0.000 0.929 203 A HN 0.419 nan 8.150 nan 0.000 0.502 204 A N -0.102 122.779 122.820 0.102 0.000 1.884 204 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 204 A C 1.317 178.951 177.584 0.083 0.000 1.197 204 A CA 1.659 53.750 52.037 0.090 0.000 0.637 204 A CB -1.143 17.917 19.000 0.100 0.000 0.827 204 A HN 1.281 nan 8.150 nan 0.000 0.450 205 C N -3.163 116.200 119.300 0.105 0.000 2.949 205 C HA 0.825 5.285 4.460 -0.000 0.000 0.306 205 C C -0.061 175.004 174.990 0.125 0.000 1.045 205 C CA -0.873 58.200 59.018 0.092 0.000 1.414 205 C CB -0.367 27.412 27.740 0.065 0.000 1.854 205 C HN 0.848 nan 8.230 nan 0.000 0.487 206 A N 2.910 125.803 122.820 0.123 0.000 2.374 206 A HA 1.051 5.370 4.320 -0.000 0.000 0.317 206 A C -0.069 177.605 177.584 0.150 0.000 1.094 206 A CA 0.046 52.177 52.037 0.157 0.000 0.765 206 A CB 1.536 20.611 19.000 0.125 0.000 1.268 206 A HN 1.972 nan 8.150 nan 0.000 0.438 207 S N -0.242 115.585 115.700 0.212 0.000 2.636 207 S HA 0.841 5.311 4.470 -0.000 0.000 0.268 207 S C -1.014 173.760 174.600 0.290 0.000 1.159 207 S CA -0.427 57.889 58.200 0.193 0.000 0.815 207 S CB 0.931 64.264 63.200 0.220 0.000 1.130 207 S HN 2.008 nan 8.310 nan 0.000 0.471 208 Y N -1.916 118.361 120.300 -0.038 0.000 2.624 208 Y HA 0.886 5.436 4.550 -0.000 0.000 0.334 208 Y C -3.496 172.026 175.900 -0.630 0.000 1.155 208 Y CA -2.148 55.780 58.100 -0.287 0.000 1.046 208 Y CB 1.413 39.789 38.460 -0.139 0.000 1.316 208 Y HN 0.634 nan 8.280 nan 0.000 0.457 209 P HA 0.463 nan 4.420 nan 0.000 0.287 209 P C -1.230 175.943 177.300 -0.212 0.000 1.279 209 P CA -0.485 62.246 63.100 -0.615 0.000 0.867 209 P CB 2.883 34.080 31.700 -0.838 0.000 1.127 210 I N 3.721 124.158 120.570 -0.222 0.000 2.371 210 I HA 0.280 4.449 4.170 -0.000 0.000 0.282 210 I C -1.476 174.568 176.117 -0.122 0.000 1.031 210 I CA -2.750 58.470 61.300 -0.133 0.000 1.180 210 I CB 1.034 38.946 38.000 -0.146 0.000 1.336 210 I HN 0.255 nan 8.210 nan 0.000 0.467 211 P HA 0.207 nan 4.420 nan 0.000 0.327 211 P C -0.223 177.063 177.300 -0.023 0.000 1.414 211 P CA 0.502 63.576 63.100 -0.044 0.000 0.823 211 P CB 0.609 32.289 31.700 -0.034 0.000 1.899 212 V N 0.000 119.933 119.914 0.031 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.327 62.300 0.046 0.000 1.235 212 V CB 0.000 31.844 31.823 0.035 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556