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 1q1j_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PTE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 S N -0.327 115.396 115.700 0.037 0.000 2.605 2 S HA 0.329 4.799 4.470 0.000 0.000 0.279 2 S C 0.517 175.147 174.600 0.050 0.000 1.166 2 S CA -0.347 57.882 58.200 0.049 0.000 0.975 2 S CB 1.812 65.041 63.200 0.049 0.000 1.111 2 S HN 0.181 nan 8.310 nan 0.000 0.465 3 V N 4.895 124.846 119.914 0.061 0.000 2.287 3 V HA -0.055 4.065 4.120 0.000 0.000 0.248 3 V C 0.933 177.043 176.094 0.027 0.000 1.053 3 V CA 1.664 63.989 62.300 0.042 0.000 1.027 3 V CB -0.434 31.415 31.823 0.045 0.000 0.646 3 V HN 0.681 nan 8.190 nan 0.000 0.447 4 L N -0.387 120.857 121.223 0.035 0.000 2.334 4 L HA 0.443 4.783 4.340 0.000 0.000 0.275 4 L C -0.132 176.765 176.870 0.044 0.000 1.036 4 L CA -0.120 54.733 54.840 0.021 0.000 0.807 4 L CB 1.621 43.680 42.059 -0.000 0.000 1.231 4 L HN 0.013 nan 8.230 nan 0.000 0.438 5 T N 2.173 116.752 114.554 0.043 0.000 2.779 5 T HA 0.484 4.834 4.350 0.000 0.000 0.280 5 T C -0.541 174.209 174.700 0.084 0.000 0.987 5 T CA -0.619 61.516 62.100 0.059 0.000 0.966 5 T CB 1.332 70.228 68.868 0.045 0.000 0.933 5 T HN 0.498 nan 8.240 nan 0.000 0.442 6 Q N 2.735 122.598 119.800 0.105 0.000 2.433 6 Q HA 0.513 4.853 4.340 0.000 0.000 0.279 6 Q C -2.627 173.440 176.000 0.112 0.000 1.105 6 Q CA -2.483 53.405 55.803 0.142 0.000 0.815 6 Q CB 1.688 30.553 28.738 0.212 0.000 1.403 6 Q HN 0.377 nan 8.270 nan 0.000 0.435 7 P HA 0.046 nan 4.420 nan 0.000 0.271 7 P C -2.090 175.256 177.300 0.078 0.000 1.218 7 P CA -1.050 62.092 63.100 0.070 0.000 0.780 7 P CB 0.746 32.478 31.700 0.052 0.000 0.901 8 P HA -0.097 nan 4.420 nan 0.000 0.220 8 P C 0.389 177.721 177.300 0.054 0.000 1.148 8 P CA 1.148 64.283 63.100 0.058 0.000 0.803 8 P CB 0.271 31.995 31.700 0.041 0.000 0.782 12 S N 1.670 117.333 115.700 -0.061 0.000 2.569 12 S HA 1.036 5.506 4.470 0.000 0.000 0.280 12 S C -0.647 173.926 174.600 -0.046 0.000 1.111 12 S CA -0.126 58.037 58.200 -0.062 0.000 0.887 12 S CB 2.491 65.630 63.200 -0.103 0.000 1.095 12 S HN 2.365 nan 8.310 nan 0.000 0.476 13 A N 0.703 123.508 122.820 -0.026 0.000 2.597 13 A HA 0.893 5.213 4.320 0.000 0.000 0.292 13 A C -0.531 177.058 177.584 0.008 0.000 1.057 13 A CA -0.502 51.524 52.037 -0.018 0.000 0.674 13 A CB 0.518 19.495 19.000 -0.038 0.000 1.278 13 A HN 1.951 nan 8.150 nan 0.000 0.416 14 A N 1.591 124.417 122.820 0.011 0.000 2.302 14 A HA 0.805 5.125 4.320 0.000 0.000 0.285 14 A C -2.380 175.214 177.584 0.017 0.000 1.105 14 A CA -1.624 50.430 52.037 0.028 0.000 0.816 14 A CB -0.279 18.737 19.000 0.027 0.000 1.067 14 A HN 0.603 nan 8.150 nan 0.000 0.489 15 P HA 0.137 nan 4.420 nan 0.000 0.265 15 P C 0.905 178.206 177.300 0.001 0.000 1.187 15 P CA 1.688 64.799 63.100 0.018 0.000 0.766 15 P CB 0.717 32.435 31.700 0.031 0.000 0.820 16 G N 1.469 110.260 108.800 -0.015 0.000 2.241 16 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 16 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 16 G C 0.245 175.121 174.900 -0.039 0.000 0.998 16 G CA -0.129 44.956 45.100 -0.024 0.000 0.621 16 G HN 0.603 nan 8.290 nan 0.000 0.519 17 Q N 0.311 120.087 119.800 -0.039 0.000 2.222 17 Q HA 0.608 4.948 4.340 0.000 0.000 0.211 17 Q C 0.168 176.121 176.000 -0.079 0.000 1.013 17 Q CA -0.225 55.547 55.803 -0.050 0.000 0.993 17 Q CB 0.681 29.395 28.738 -0.039 0.000 1.151 17 Q HN 0.433 nan 8.270 nan 0.000 0.544 18 K N -0.125 120.225 120.400 -0.084 0.000 2.139 18 K HA 0.710 5.030 4.320 0.000 0.000 0.243 18 K C -1.185 175.346 176.600 -0.115 0.000 0.983 18 K CA -0.693 55.527 56.287 -0.111 0.000 0.890 18 K CB 1.872 34.313 32.500 -0.099 0.000 1.090 18 K HN 0.216 nan 8.250 nan 0.000 0.445 19 V N 0.502 120.328 119.914 -0.148 0.000 3.098 19 V HA 0.482 4.602 4.120 0.000 0.000 0.294 19 V C -1.764 174.222 176.094 -0.179 0.000 1.351 19 V CA -0.388 61.825 62.300 -0.146 0.000 0.999 19 V CB 2.536 34.269 31.823 -0.151 0.000 1.104 19 V HN 1.021 nan 8.190 nan 0.000 0.438 20 T N 3.325 117.787 114.554 -0.153 0.000 2.912 20 T HA 0.794 5.144 4.350 0.000 0.000 0.299 20 T C -1.027 173.587 174.700 -0.143 0.000 1.052 20 T CA -0.553 61.445 62.100 -0.170 0.000 0.996 20 T CB 1.670 70.463 68.868 -0.126 0.000 1.070 20 T HN 0.564 nan 8.240 nan 0.000 0.465 21 I N 3.009 123.468 120.570 -0.185 0.000 2.447 21 I HA 0.411 4.581 4.170 0.000 0.000 0.287 21 I C 0.505 176.635 176.117 0.021 0.000 1.023 21 I CA -0.821 60.430 61.300 -0.082 0.000 1.083 21 I CB 2.206 40.141 38.000 -0.108 0.000 1.245 21 I HN 0.941 nan 8.210 nan 0.000 0.434 22 S N 4.474 120.246 115.700 0.120 0.000 2.672 22 S HA 0.601 5.071 4.470 0.000 0.000 0.276 22 S C -0.488 174.296 174.600 0.307 0.000 1.207 22 S CA -0.654 57.659 58.200 0.189 0.000 1.002 22 S CB 1.965 65.228 63.200 0.103 0.000 0.998 22 S HN 0.762 nan 8.310 nan 0.000 0.542 23 c N 2.125 120.892 118.600 0.278 0.000 2.620 23 c HA 0.707 5.277 4.570 0.000 0.000 0.356 23 c C -0.278 173.868 174.090 0.093 0.000 1.082 23 c CA -0.349 56.093 56.329 0.188 0.000 1.293 23 c CB 0.213 42.800 42.510 0.129 0.000 1.836 23 c HN 0.979 nan 8.230 nan 0.000 0.453 24 S N 3.671 119.408 115.700 0.061 0.000 2.489 24 S HA 0.898 5.368 4.470 0.000 0.000 0.291 24 S C 0.384 174.987 174.600 0.004 0.000 1.151 24 S CA 0.531 58.749 58.200 0.030 0.000 1.082 24 S CB 1.213 64.431 63.200 0.031 0.000 1.019 24 S HN 1.311 nan 8.310 nan 0.000 0.492 25 G N 1.707 110.497 108.800 -0.016 0.000 3.195 25 G HA2 0.562 4.522 3.960 0.000 0.000 0.217 25 G HA3 0.562 4.522 3.960 0.000 0.000 0.217 25 G C 0.318 175.196 174.900 -0.036 0.000 1.166 25 G CA 0.210 45.290 45.100 -0.033 0.000 0.812 25 G HN 1.049 nan 8.290 nan 0.000 0.617 26 S N -1.428 114.240 115.700 -0.053 0.000 3.624 26 S HA 0.130 4.600 4.470 0.000 0.000 0.244 26 S C 1.406 175.962 174.600 -0.072 0.000 1.115 26 S CA 1.455 59.624 58.200 -0.051 0.000 0.820 26 S CB -0.155 63.022 63.200 -0.040 0.000 0.964 26 S HN 1.498 nan 8.310 nan 0.000 0.508 27 N N 3.073 121.681 118.700 -0.152 0.000 2.776 27 N HA -0.356 4.384 4.740 0.000 0.000 0.168 27 N C 0.958 176.295 175.510 -0.288 0.000 0.289 27 N CA 2.232 55.146 53.050 -0.226 0.000 1.789 27 N CB -2.007 36.382 38.487 -0.164 0.000 1.284 27 N HN 0.488 nan 8.380 nan 0.000 0.405 28 I N 0.772 121.212 120.570 -0.217 0.000 2.208 28 I HA -0.166 4.005 4.170 0.000 0.000 0.245 28 I C 2.742 178.729 176.117 -0.217 0.000 1.097 28 I CA 1.842 63.013 61.300 -0.215 0.000 1.363 28 I CB -1.104 36.815 38.000 -0.136 0.000 1.051 28 I HN 0.655 nan 8.210 nan 0.000 0.413 29 G N 0.649 109.345 108.800 -0.173 0.000 2.446 29 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 29 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 29 G C 1.411 176.194 174.900 -0.195 0.000 1.168 29 G CA 1.151 46.158 45.100 -0.155 0.000 0.771 29 G HN 0.315 nan 8.290 nan 0.000 0.551 30 N N 0.193 118.762 118.700 -0.218 0.000 2.354 30 N HA 0.042 4.782 4.740 0.000 0.000 0.179 30 N C 0.797 176.110 175.510 -0.328 0.000 1.021 30 N CA 0.378 53.293 53.050 -0.226 0.000 0.887 30 N CB 0.180 38.559 38.487 -0.181 0.000 0.974 30 N HN 0.283 nan 8.380 nan 0.000 0.437 31 N N -1.251 117.151 118.700 -0.495 0.000 3.100 31 N HA 0.199 4.939 4.740 0.000 0.000 0.344 31 N C -1.089 174.038 175.510 -0.639 0.000 1.413 31 N CA -0.449 52.186 53.050 -0.692 0.000 0.752 31 N CB 0.133 37.716 38.487 -1.506 0.000 1.519 31 N HN -0.089 nan 8.380 nan 0.000 0.620 32 Y N 0.139 120.147 120.300 -0.487 0.000 2.334 32 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 32 Y C 0.439 176.277 175.900 -0.102 0.000 1.130 32 Y CA -0.646 57.377 58.100 -0.128 0.000 1.163 32 Y CB 0.993 39.536 38.460 0.137 0.000 1.207 32 Y HN -0.011 nan 8.280 nan 0.000 0.471 33 V N 4.935 124.908 119.914 0.097 0.000 2.539 33 V HA 0.398 4.518 4.120 0.000 0.000 0.292 33 V C -0.071 176.082 176.094 0.098 0.000 1.045 33 V CA -0.835 61.480 62.300 0.026 0.000 0.945 33 V CB 1.305 33.100 31.823 -0.046 0.000 0.993 33 V HN 0.573 nan 8.190 nan 0.000 0.464 34 L N 2.799 124.026 121.223 0.006 0.000 2.319 34 L HA 0.625 4.965 4.340 0.000 0.000 0.267 34 L C -1.300 175.420 176.870 -0.250 0.000 1.011 34 L CA -0.419 54.422 54.840 0.001 0.000 0.818 34 L CB 2.316 44.403 42.059 0.047 0.000 1.316 34 L HN 0.582 nan 8.230 nan 0.000 0.432 35 W N 0.389 121.599 121.300 -0.151 0.000 2.883 35 W HA 0.564 5.224 4.660 0.000 0.000 0.335 35 W C -1.032 175.257 176.519 -0.382 0.000 1.083 35 W CA -0.214 57.049 57.345 -0.136 0.000 1.233 35 W CB 1.567 31.011 29.460 -0.027 0.000 1.412 35 W HN 0.159 nan 8.180 nan 0.000 0.490 36 Y N 1.420 121.606 120.300 -0.191 0.000 2.524 36 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 36 Y C -0.030 175.633 175.900 -0.394 0.000 1.012 36 Y CA -1.168 56.638 58.100 -0.489 0.000 1.068 36 Y CB 2.316 40.026 38.460 -1.250 0.000 1.249 36 Y HN 0.285 nan 8.280 nan 0.000 0.468 37 Q N 2.744 122.440 119.800 -0.173 0.000 2.333 37 Q HA 0.433 4.773 4.340 0.000 0.000 0.267 37 Q C -1.649 174.139 176.000 -0.353 0.000 1.012 37 Q CA -0.847 54.690 55.803 -0.443 0.000 0.824 37 Q CB 2.015 30.527 28.738 -0.376 0.000 1.290 37 Q HN 0.801 nan 8.270 nan 0.000 0.449 38 Q N 3.587 123.100 119.800 -0.479 0.000 2.305 38 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 38 Q C -1.808 173.936 176.000 -0.427 0.000 1.046 38 Q CA -0.533 55.116 55.803 -0.255 0.000 0.798 38 Q CB 1.296 30.050 28.738 0.027 0.000 1.286 38 Q HN 0.570 nan 8.270 nan 0.000 0.435 39 F N 3.148 123.089 119.950 -0.015 0.000 2.458 39 F HA 0.494 5.021 4.527 0.000 0.000 0.330 39 F C -1.883 173.925 175.800 0.013 0.000 1.082 39 F CA -2.331 55.669 58.000 0.001 0.000 0.995 39 F CB 1.214 40.218 39.000 0.007 0.000 1.170 39 F HN 0.473 nan 8.300 nan 0.000 0.478 40 P HA 0.104 nan 4.420 nan 0.000 0.260 40 P C 0.454 177.817 177.300 0.105 0.000 1.172 40 P CA 1.079 64.253 63.100 0.123 0.000 0.760 40 P CB 0.200 31.974 31.700 0.122 0.000 0.773 41 G N 1.781 110.621 108.800 0.067 0.000 2.147 41 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 41 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 41 G C 0.199 175.130 174.900 0.052 0.000 1.005 41 G CA 0.308 45.437 45.100 0.048 0.000 0.713 41 G HN 0.842 nan 8.290 nan 0.000 0.515 42 T N -3.367 111.229 114.554 0.071 0.000 2.841 42 T HA 0.885 5.235 4.350 0.000 0.000 0.296 42 T C 0.121 174.857 174.700 0.060 0.000 1.166 42 T CA 0.273 62.416 62.100 0.073 0.000 1.007 42 T CB 1.869 70.807 68.868 0.117 0.000 1.253 42 T HN 1.763 nan 8.240 nan 0.000 0.511 43 A N 1.406 124.256 122.820 0.050 0.000 2.351 43 A HA 0.691 5.011 4.320 0.000 0.000 0.257 43 A C -2.443 175.178 177.584 0.061 0.000 1.087 43 A CA -1.428 50.629 52.037 0.032 0.000 0.798 43 A CB -0.947 18.063 19.000 0.018 0.000 1.033 43 A HN 0.715 nan 8.150 nan 0.000 0.488 44 P HA 0.181 nan 4.420 nan 0.000 0.268 44 P C -0.629 176.760 177.300 0.149 0.000 1.205 44 P CA 0.111 63.265 63.100 0.089 0.000 0.771 44 P CB 0.446 32.162 31.700 0.027 0.000 0.858 45 K N 3.332 123.825 120.400 0.155 0.000 2.244 45 K HA 0.358 4.679 4.320 0.000 0.000 0.260 45 K C -0.722 175.937 176.600 0.099 0.000 0.951 45 K CA -0.980 55.385 56.287 0.130 0.000 0.826 45 K CB 0.642 33.193 32.500 0.085 0.000 1.108 45 K HN 0.239 nan 8.250 nan 0.000 0.433 46 L N 5.727 126.964 121.223 0.023 0.000 2.513 46 L HA 0.058 4.398 4.340 0.000 0.000 0.272 46 L C 0.081 176.857 176.870 -0.158 0.000 1.187 46 L CA 0.678 55.379 54.840 -0.231 0.000 0.895 46 L CB 0.338 42.288 42.059 -0.181 0.000 1.147 46 L HN 0.908 nan 8.230 nan 0.000 0.483 47 L N 5.129 126.242 121.223 -0.184 0.000 2.445 47 L HA 0.364 4.704 4.340 0.000 0.000 0.207 47 L C 0.178 177.032 176.870 -0.027 0.000 1.053 47 L CA 0.196 54.955 54.840 -0.134 0.000 0.841 47 L CB 0.379 42.373 42.059 -0.108 0.000 1.074 47 L HN 0.511 nan 8.230 nan 0.000 0.479 48 I N -1.248 119.356 120.570 0.057 0.000 2.827 48 I HA 0.252 4.422 4.170 0.000 0.000 0.298 48 I C -1.507 174.726 176.117 0.194 0.000 1.235 48 I CA -0.855 60.525 61.300 0.133 0.000 1.021 48 I CB 2.562 40.677 38.000 0.192 0.000 1.259 48 I HN -0.077 nan 8.210 nan 0.000 0.427 49 Y N 1.401 121.743 120.300 0.070 0.000 2.615 49 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 49 Y C 0.550 176.530 175.900 0.133 0.000 1.089 49 Y CA -1.186 56.965 58.100 0.085 0.000 1.049 49 Y CB 1.178 39.661 38.460 0.039 0.000 1.296 49 Y HN 0.740 nan 8.280 nan 0.000 0.470 50 G N 2.820 111.750 108.800 0.218 0.000 2.283 50 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 50 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 50 G C 0.348 175.381 174.900 0.220 0.000 1.029 50 G CA 0.818 46.028 45.100 0.183 0.000 0.840 50 G HN 1.186 nan 8.290 nan 0.000 0.505 51 N N -1.391 117.440 118.700 0.218 0.000 1.910 51 N HA -0.258 4.482 4.740 0.000 0.000 0.214 51 N C 1.064 176.646 175.510 0.120 0.000 1.113 51 N CA 2.722 55.875 53.050 0.172 0.000 3.595 51 N CB -1.355 37.211 38.487 0.132 0.000 0.733 51 N HN 1.234 nan 8.380 nan 0.000 0.352 52 N N 0.029 118.741 118.700 0.021 0.000 2.167 52 N HA 0.167 4.907 4.740 0.000 0.000 0.234 52 N C -0.690 174.748 175.510 -0.119 0.000 1.312 52 N CA -0.049 52.987 53.050 -0.023 0.000 0.861 52 N CB 0.481 38.964 38.487 -0.007 0.000 1.217 52 N HN 0.227 nan 8.380 nan 0.000 0.504 53 K N 0.726 120.941 120.400 -0.309 0.000 2.130 53 K HA 0.427 4.747 4.320 0.000 0.000 0.268 53 K C -0.323 176.066 176.600 -0.352 0.000 0.983 53 K CA -0.504 55.492 56.287 -0.484 0.000 0.893 53 K CB 1.777 33.663 32.500 -1.025 0.000 1.066 53 K HN 0.022 nan 8.250 nan 0.000 0.450 54 R N 2.558 123.006 120.500 -0.087 0.000 2.393 54 R HA 0.312 4.652 4.340 0.000 0.000 0.310 54 R C -2.416 174.013 176.300 0.216 0.000 0.968 54 R CA -1.937 54.209 56.100 0.076 0.000 0.867 54 R CB 1.131 31.468 30.300 0.061 0.000 1.124 54 R HN 0.379 nan 8.270 nan 0.000 0.450 55 P HA 0.002 nan 4.420 nan 0.000 0.274 55 P C -0.455 176.899 177.300 0.090 0.000 1.231 55 P CA -0.390 62.814 63.100 0.172 0.000 0.790 55 P CB 0.943 32.686 31.700 0.071 0.000 0.951 56 S N 1.355 117.095 115.700 0.067 0.000 2.563 56 S HA 0.272 4.742 4.470 0.000 0.000 0.294 56 S C 1.433 176.055 174.600 0.036 0.000 1.279 56 S CA 1.236 59.465 58.200 0.048 0.000 1.069 56 S CB -1.158 62.062 63.200 0.034 0.000 0.828 56 S HN 0.879 nan 8.310 nan 0.000 0.497 57 G N 4.042 112.865 108.800 0.039 0.000 2.284 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 57 G C 0.073 174.999 174.900 0.042 0.000 1.009 57 G CA -0.038 45.084 45.100 0.036 0.000 0.625 57 G HN 0.709 nan 8.290 nan 0.000 0.501 58 I N 4.277 124.868 120.570 0.034 0.000 2.379 58 I HA 0.287 4.457 4.170 0.000 0.000 0.290 58 I C -1.366 174.821 176.117 0.116 0.000 1.063 58 I CA -2.545 58.770 61.300 0.025 0.000 1.351 58 I CB 0.216 38.191 38.000 -0.041 0.000 1.410 58 I HN 0.091 nan 8.210 nan 0.000 0.505 59 P HA 0.083 nan 4.420 nan 0.000 0.272 59 P C 0.010 177.445 177.300 0.225 0.000 1.223 59 P CA -0.236 62.984 63.100 0.200 0.000 0.784 59 P CB 0.739 32.566 31.700 0.211 0.000 0.923 60 D N 0.878 121.349 120.400 0.118 0.000 2.390 60 D HA -0.110 4.530 4.640 0.000 0.000 0.235 60 D C 1.250 177.567 176.300 0.030 0.000 1.040 60 D CA 0.557 54.605 54.000 0.080 0.000 0.923 60 D CB -0.428 40.395 40.800 0.038 0.000 0.886 60 D HN 0.301 nan 8.370 nan 0.000 0.532 61 R N -0.708 119.789 120.500 -0.004 0.000 2.235 61 R HA 0.083 4.423 4.340 0.000 0.000 0.213 61 R C -0.116 175.982 176.300 -0.337 0.000 1.059 61 R CA 0.320 56.302 56.100 -0.196 0.000 0.997 61 R CB -0.116 30.000 30.300 -0.306 0.000 0.884 61 R HN 0.218 nan 8.270 nan 0.000 0.462 62 F N 0.670 120.587 119.950 -0.055 0.000 2.408 62 F HA 0.223 4.750 4.527 0.000 0.000 0.344 62 F C 0.563 176.303 175.800 -0.100 0.000 1.112 62 F CA -0.597 57.348 58.000 -0.092 0.000 1.096 62 F CB 1.578 40.543 39.000 -0.058 0.000 1.129 62 F HN -0.146 nan 8.300 nan 0.000 0.486 63 S N 1.253 116.954 115.700 0.002 0.000 2.588 63 S HA 0.961 5.432 4.470 0.000 0.000 0.275 63 S C -0.681 173.850 174.600 -0.115 0.000 1.130 63 S CA -0.876 57.298 58.200 -0.043 0.000 0.855 63 S CB 1.905 65.066 63.200 -0.065 0.000 1.116 63 S HN 0.944 nan 8.310 nan 0.000 0.472 64 G N 0.193 108.948 108.800 -0.075 0.000 2.612 64 G HA2 0.730 4.690 3.960 0.000 0.000 0.298 64 G HA3 0.730 4.690 3.960 0.000 0.000 0.298 64 G C -0.954 173.950 174.900 0.007 0.000 1.336 64 G CA -0.509 44.551 45.100 -0.067 0.000 0.953 64 G HN 1.579 nan 8.290 nan 0.000 0.482 65 S N -0.089 115.641 115.700 0.050 0.000 2.556 65 S HA 0.790 5.260 4.470 0.000 0.000 0.271 65 S C -1.214 173.442 174.600 0.092 0.000 1.135 65 S CA -0.956 57.274 58.200 0.050 0.000 0.858 65 S CB 2.559 65.764 63.200 0.010 0.000 1.114 65 S HN 0.852 nan 8.310 nan 0.000 0.468 66 K N 0.872 121.303 120.400 0.052 0.000 2.482 66 K HA 0.626 4.947 4.320 0.000 0.000 0.251 66 K C -1.698 174.900 176.600 -0.004 0.000 0.936 66 K CA -0.475 55.832 56.287 0.033 0.000 0.791 66 K CB 1.962 34.462 32.500 0.001 0.000 1.213 66 K HN 0.708 nan 8.250 nan 0.000 0.428 67 S N 2.272 117.969 115.700 -0.005 0.000 2.789 67 S HA 0.538 5.009 4.470 0.000 0.000 0.286 67 S C 0.136 174.720 174.600 -0.027 0.000 1.153 67 S CA -0.108 58.082 58.200 -0.018 0.000 1.084 67 S CB 1.289 64.485 63.200 -0.007 0.000 1.036 67 S HN 1.124 nan 8.310 nan 0.000 0.484 68 G N 3.204 111.976 108.800 -0.045 0.000 2.557 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.292 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.292 68 G C 0.781 175.644 174.900 -0.062 0.000 1.162 68 G CA 0.775 45.845 45.100 -0.051 0.000 0.964 68 G HN 1.368 nan 8.290 nan 0.000 0.541 69 T N -1.894 112.631 114.554 -0.048 0.000 3.176 69 T HA 0.658 5.008 4.350 0.000 0.000 0.263 69 T C 0.396 175.076 174.700 -0.033 0.000 1.021 69 T CA 1.018 63.085 62.100 -0.054 0.000 0.905 69 T CB 0.291 69.130 68.868 -0.048 0.000 1.057 69 T HN 0.965 nan 8.240 nan 0.000 0.558 70 S N 0.783 116.474 115.700 -0.015 0.000 2.542 70 S HA 0.866 5.336 4.470 0.000 0.000 0.293 70 S C -0.617 174.014 174.600 0.051 0.000 1.089 70 S CA -0.835 57.378 58.200 0.021 0.000 0.961 70 S CB 1.842 65.059 63.200 0.029 0.000 1.062 70 S HN 0.722 nan 8.310 nan 0.000 0.483 71 A N 1.562 124.454 122.820 0.120 0.000 2.469 71 A HA 0.924 5.245 4.320 0.000 0.000 0.299 71 A C -0.664 177.136 177.584 0.360 0.000 1.098 71 A CA -0.704 51.469 52.037 0.226 0.000 0.737 71 A CB 1.658 20.805 19.000 0.245 0.000 1.312 71 A HN 0.618 nan 8.150 nan 0.000 0.414 72 T N 0.796 115.538 114.554 0.313 0.000 2.909 72 T HA 0.578 4.928 4.350 0.000 0.000 0.299 72 T C -1.439 173.120 174.700 -0.235 0.000 1.073 72 T CA -0.317 61.847 62.100 0.108 0.000 0.999 72 T CB 1.439 70.311 68.868 0.006 0.000 1.098 72 T HN 0.870 nan 8.240 nan 0.000 0.477 73 L N 1.919 122.740 121.223 -0.671 0.000 2.362 73 L HA 0.883 5.223 4.340 0.000 0.000 0.275 73 L C -0.101 176.462 176.870 -0.512 0.000 0.998 73 L CA 0.020 54.298 54.840 -0.937 0.000 0.820 73 L CB 1.408 42.416 42.059 -1.751 0.000 1.270 73 L HN 0.801 nan 8.230 nan 0.000 0.415 74 G N 5.234 113.816 108.800 -0.364 0.000 2.448 74 G HA2 0.740 4.701 3.960 0.000 0.000 0.324 74 G HA3 0.740 4.701 3.960 0.000 0.000 0.324 74 G C -1.366 173.352 174.900 -0.304 0.000 1.203 74 G CA -0.526 44.406 45.100 -0.279 0.000 0.954 74 G HN 0.611 nan 8.290 nan 0.000 0.480 75 I N 1.257 121.627 120.570 -0.334 0.000 2.571 75 I HA 0.358 4.528 4.170 0.000 0.000 0.289 75 I C 0.013 175.927 176.117 -0.338 0.000 1.115 75 I CA -0.756 60.264 61.300 -0.467 0.000 1.045 75 I CB 2.686 40.361 38.000 -0.541 0.000 1.238 75 I HN 0.644 nan 8.210 nan 0.000 0.424 76 T N 0.763 115.122 114.554 -0.325 0.000 2.932 76 T HA 0.662 5.012 4.350 0.000 0.000 0.289 76 T C 0.685 175.267 174.700 -0.197 0.000 1.039 76 T CA -0.178 61.795 62.100 -0.210 0.000 1.024 76 T CB 1.802 70.576 68.868 -0.155 0.000 1.090 76 T HN 1.124 nan 8.240 nan 0.000 0.496 77 G N 1.459 110.182 108.800 -0.128 0.000 2.350 77 G HA2 -0.187 3.773 3.960 0.000 0.000 0.298 77 G HA3 -0.187 3.773 3.960 0.000 0.000 0.298 77 G C 0.009 174.852 174.900 -0.095 0.000 1.037 77 G CA 0.017 45.061 45.100 -0.093 0.000 1.074 77 G HN 0.973 nan 8.290 nan 0.000 0.511 78 L N -0.395 120.773 121.223 -0.092 0.000 2.559 78 L HA 0.104 4.444 4.340 0.000 0.000 0.282 78 L C 1.064 177.928 176.870 -0.011 0.000 1.232 78 L CA 0.805 55.606 54.840 -0.064 0.000 0.885 78 L CB 0.373 42.404 42.059 -0.047 0.000 1.131 78 L HN 0.473 nan 8.230 nan 0.000 0.498 79 Q N 0.551 120.366 119.800 0.025 0.000 2.394 79 Q HA 0.195 4.535 4.340 0.000 0.000 0.273 79 Q C 0.921 176.980 176.000 0.099 0.000 1.089 79 Q CA -0.288 55.550 55.803 0.059 0.000 0.812 79 Q CB 2.150 30.930 28.738 0.070 0.000 1.353 79 Q HN 0.789 nan 8.270 nan 0.000 0.438 80 T N -1.839 112.773 114.554 0.096 0.000 2.778 80 T HA -0.189 4.161 4.350 0.000 0.000 0.269 80 T C 1.632 176.429 174.700 0.163 0.000 1.050 80 T CA 1.564 63.737 62.100 0.122 0.000 1.137 80 T CB -0.412 68.515 68.868 0.099 0.000 0.860 80 T HN 0.839 nan 8.240 nan 0.000 0.468 81 G N 0.998 109.890 108.800 0.154 0.000 2.625 81 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 81 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 81 G C 1.111 176.220 174.900 0.349 0.000 1.132 81 G CA 0.567 45.782 45.100 0.191 0.000 0.782 81 G HN 0.494 nan 8.290 nan 0.000 0.538 82 D N -0.014 120.581 120.400 0.325 0.000 2.349 82 D HA 0.016 4.656 4.640 0.000 0.000 0.215 82 D C 0.870 177.416 176.300 0.409 0.000 1.016 82 D CA 0.026 54.278 54.000 0.420 0.000 0.870 82 D CB 0.236 41.212 40.800 0.295 0.000 0.917 82 D HN 0.461 nan 8.370 nan 0.000 0.524 83 E N 0.844 121.250 120.200 0.343 0.000 2.383 83 E HA 0.282 4.633 4.350 0.000 0.000 0.257 83 E C -0.483 176.250 176.600 0.221 0.000 1.079 83 E CA -0.271 56.297 56.400 0.280 0.000 0.934 83 E CB 0.251 30.100 29.700 0.247 0.000 0.978 83 E HN 0.123 nan 8.360 nan 0.000 0.462 84 A N 4.581 127.443 122.820 0.070 0.000 2.457 84 A HA 0.293 4.613 4.320 0.000 0.000 0.305 84 A C -1.526 175.918 177.584 -0.233 0.000 1.110 84 A CA -0.898 50.977 52.037 -0.269 0.000 0.616 84 A CB 0.964 19.326 19.000 -1.063 0.000 1.371 84 A HN 0.593 nan 8.150 nan 0.000 0.525 85 D N -0.078 120.107 120.400 -0.359 0.000 2.175 85 D HA 0.595 5.235 4.640 0.000 0.000 0.248 85 D C -1.614 174.464 176.300 -0.369 0.000 1.047 85 D CA 0.715 54.627 54.000 -0.147 0.000 0.883 85 D CB 1.155 41.954 40.800 -0.002 0.000 1.180 85 D HN 0.362 nan 8.370 nan 0.000 0.438 86 Y N 1.315 121.732 120.300 0.195 0.000 2.361 86 Y HA 0.357 4.907 4.550 0.000 0.000 0.337 86 Y C -0.239 175.929 175.900 0.447 0.000 0.965 86 Y CA -1.162 57.091 58.100 0.254 0.000 1.091 86 Y CB 1.219 39.811 38.460 0.219 0.000 1.182 86 Y HN 0.197 nan 8.280 nan 0.000 0.450 87 F N 0.972 121.182 119.950 0.433 0.000 2.576 87 F HA 0.850 5.378 4.527 0.000 0.000 0.313 87 F C -0.535 175.363 175.800 0.163 0.000 1.078 87 F CA -1.870 56.310 58.000 0.299 0.000 0.921 87 F CB 0.378 39.486 39.000 0.179 0.000 1.232 87 F HN 0.519 nan 8.300 nan 0.000 0.459 88 c N 1.418 119.961 118.600 -0.096 0.000 2.335 88 c HA 1.029 5.599 4.570 0.000 0.000 0.363 88 c C 0.039 174.094 174.090 -0.059 0.000 1.198 88 c CA -0.113 55.813 56.329 -0.671 0.000 2.279 88 c CB 0.456 42.197 42.510 -1.281 0.000 2.334 88 c HN 1.420 nan 8.230 nan 0.000 0.559 89 A N 1.145 123.898 122.820 -0.112 0.000 2.612 89 A HA 0.962 5.282 4.320 0.000 0.000 0.293 89 A C -0.347 177.264 177.584 0.045 0.000 1.075 89 A CA -0.170 51.873 52.037 0.011 0.000 0.680 89 A CB 1.288 20.416 19.000 0.212 0.000 1.279 89 A HN 1.278 nan 8.150 nan 0.000 0.411 90 T N -1.194 113.412 114.554 0.086 0.000 2.647 90 T HA 0.714 5.064 4.350 0.000 0.000 0.302 90 T C -1.338 173.509 174.700 0.246 0.000 1.389 90 T CA -0.029 62.143 62.100 0.120 0.000 1.037 90 T CB 0.405 69.134 68.868 -0.231 0.000 1.755 90 T HN 1.727 nan 8.240 nan 0.000 0.467 91 W N 0.097 121.330 121.300 -0.111 0.000 3.031 91 W HA 0.803 5.463 4.660 0.000 0.000 0.337 91 W C -1.582 174.850 176.519 -0.146 0.000 1.187 91 W CA -0.833 56.378 57.345 -0.223 0.000 1.166 91 W CB 0.570 29.729 29.460 -0.502 0.000 1.437 91 W HN 0.657 nan 8.180 nan 0.000 0.551 92 D N 0.585 121.009 120.400 0.040 0.000 2.256 92 D HA 0.266 4.906 4.640 0.000 0.000 0.250 92 D C 0.912 177.239 176.300 0.045 0.000 1.093 92 D CA -0.296 53.690 54.000 -0.024 0.000 0.882 92 D CB 1.670 42.474 40.800 0.006 0.000 1.185 92 D HN 0.463 nan 8.370 nan 0.000 0.437 93 S N 1.676 117.365 115.700 -0.019 0.000 2.840 93 S HA 0.188 4.658 4.470 0.000 0.000 0.235 93 S C 1.456 176.075 174.600 0.033 0.000 0.968 93 S CA -0.197 58.026 58.200 0.039 0.000 1.026 93 S CB 0.300 63.493 63.200 -0.012 0.000 0.788 93 S HN 0.508 nan 8.310 nan 0.000 0.487 94 G N 1.111 109.928 108.800 0.029 0.000 2.471 94 G HA2 0.394 4.354 3.960 0.000 0.000 0.211 94 G HA3 0.394 4.354 3.960 0.000 0.000 0.211 94 G C -0.592 174.321 174.900 0.022 0.000 1.194 94 G CA 0.235 45.346 45.100 0.019 0.000 0.816 94 G HN 0.580 nan 8.290 nan 0.000 0.545 95 D N -3.252 117.163 120.400 0.026 0.000 10.734 95 D HA -0.091 4.550 4.640 0.000 0.000 0.299 95 D C -1.265 175.090 176.300 0.092 0.000 3.131 95 D CA -0.175 53.869 54.000 0.072 0.000 2.885 95 D CB -0.729 40.126 40.800 0.092 0.000 1.199 95 D HN 0.369 nan 8.370 nan 0.000 0.939 96 W N 1.243 122.581 121.300 0.064 0.000 2.272 96 W HA 0.516 5.176 4.660 0.000 0.000 0.318 96 W C 0.493 176.856 176.519 -0.259 0.000 1.255 96 W CA -0.426 56.887 57.345 -0.054 0.000 1.200 96 W CB 1.105 30.565 29.460 -0.001 0.000 1.170 96 W HN 0.371 nan 8.180 nan 0.000 0.549 97 V N 1.636 121.440 119.914 -0.184 0.000 2.715 97 V HA 0.695 4.815 4.120 0.000 0.000 0.310 97 V C -0.936 174.803 176.094 -0.592 0.000 1.054 97 V CA -1.401 60.753 62.300 -0.244 0.000 0.928 97 V CB 1.506 33.289 31.823 -0.067 0.000 1.007 97 V HN 0.392 nan 8.190 nan 0.000 0.437 98 F N 0.825 120.839 119.950 0.106 0.000 2.611 98 F HA 0.895 5.422 4.527 0.000 0.000 0.324 98 F C 0.937 176.762 175.800 0.043 0.000 1.061 98 F CA -0.300 57.751 58.000 0.084 0.000 0.954 98 F CB 2.105 41.103 39.000 -0.003 0.000 1.301 98 F HN 0.891 nan 8.300 nan 0.000 0.482 99 G N -0.459 108.497 108.800 0.259 0.000 2.502 99 G HA2 0.432 4.392 3.960 0.000 0.000 0.305 99 G HA3 0.432 4.392 3.960 0.000 0.000 0.305 99 G C 0.777 175.759 174.900 0.136 0.000 1.190 99 G CA -0.368 44.828 45.100 0.160 0.000 0.933 99 G HN 0.943 nan 8.290 nan 0.000 0.503 100 G N -1.240 107.620 108.800 0.100 0.000 2.679 100 G HA2 0.457 4.417 3.960 0.000 0.000 0.212 100 G HA3 0.457 4.417 3.960 0.000 0.000 0.212 100 G C 1.004 175.942 174.900 0.063 0.000 1.137 100 G CA 0.955 46.088 45.100 0.056 0.000 0.787 100 G HN 1.963 nan 8.290 nan 0.000 0.534 101 G N -1.634 107.260 108.800 0.157 0.000 2.721 101 G HA2 0.124 4.084 3.960 0.000 0.000 0.686 101 G HA3 0.124 4.084 3.960 0.000 0.000 0.686 101 G C -0.525 174.505 174.900 0.218 0.000 1.236 101 G CA -0.372 44.866 45.100 0.229 0.000 0.786 101 G HN 0.644 nan 8.290 nan 0.000 0.616 102 T N 1.850 116.580 114.554 0.292 0.000 2.815 102 T HA 0.528 4.878 4.350 0.000 0.000 0.289 102 T C 0.140 174.988 174.700 0.247 0.000 1.000 102 T CA -0.603 61.645 62.100 0.246 0.000 0.958 102 T CB 1.664 70.692 68.868 0.268 0.000 0.944 102 T HN 0.764 nan 8.240 nan 0.000 0.442 103 K N 3.429 123.920 120.400 0.151 0.000 2.316 103 K HA 0.435 4.755 4.320 0.000 0.000 0.289 103 K C -0.816 175.862 176.600 0.129 0.000 1.070 103 K CA -0.846 55.515 56.287 0.123 0.000 0.928 103 K CB 0.085 32.615 32.500 0.050 0.000 1.039 103 K HN 0.426 nan 8.250 nan 0.000 0.480 104 L N 4.625 125.972 121.223 0.207 0.000 2.264 104 L HA 0.467 4.807 4.340 0.000 0.000 0.289 104 L C -0.403 176.540 176.870 0.121 0.000 1.044 104 L CA 0.501 55.439 54.840 0.163 0.000 0.807 104 L CB 1.249 43.455 42.059 0.244 0.000 1.192 104 L HN 0.814 nan 8.230 nan 0.000 0.425 105 T N 4.414 118.996 114.554 0.046 0.000 2.849 105 T HA 0.596 4.946 4.350 0.000 0.000 0.272 105 T C -0.603 174.133 174.700 0.060 0.000 1.046 105 T CA -0.580 61.544 62.100 0.039 0.000 0.983 105 T CB 0.670 69.481 68.868 -0.095 0.000 1.721 105 T HN 0.457 nan 8.240 nan 0.000 0.594 106 L N 1.769 123.085 121.223 0.155 0.000 2.372 106 L HA 0.426 4.766 4.340 0.000 0.000 0.273 106 L C 0.226 177.224 176.870 0.213 0.000 0.989 106 L CA -0.519 54.469 54.840 0.247 0.000 0.841 106 L CB 1.789 43.951 42.059 0.171 0.000 1.225 106 L HN 0.754 nan 8.230 nan 0.000 0.414 107 S N 1.116 116.964 115.700 0.247 0.000 2.730 107 S HA 0.267 4.737 4.470 0.000 0.000 0.244 107 S C -0.077 174.520 174.600 -0.005 0.000 1.022 107 S CA -0.471 57.789 58.200 0.100 0.000 1.014 107 S CB 0.282 63.537 63.200 0.092 0.000 0.963 107 S HN 0.715 nan 8.310 nan 0.000 0.540 108 Q N -0.190 119.604 119.800 -0.011 0.000 2.702 108 Q HA 0.506 4.846 4.340 0.000 0.000 0.289 108 Q C -3.386 172.630 176.000 0.027 0.000 0.923 108 Q CA -1.861 53.881 55.803 -0.101 0.000 0.787 108 Q CB 0.227 28.765 28.738 -0.333 0.000 1.476 108 Q HN 0.047 nan 8.270 nan 0.000 0.402 109 P HA 0.078 nan 4.420 nan 0.000 0.271 109 P C -0.935 176.485 177.300 0.199 0.000 1.216 109 P CA -0.001 63.161 63.100 0.103 0.000 0.776 109 P CB 0.694 32.429 31.700 0.059 0.000 0.881 110 K N 1.446 121.999 120.400 0.255 0.000 2.489 110 K HA 0.343 4.663 4.320 0.000 0.000 0.278 110 K C 0.287 177.055 176.600 0.280 0.000 1.000 110 K CA 0.093 56.581 56.287 0.335 0.000 1.012 110 K CB 0.265 32.899 32.500 0.223 0.000 0.903 110 K HN 0.536 nan 8.250 nan 0.000 0.485 111 A N 2.037 125.065 122.820 0.346 0.000 2.343 111 A HA 0.606 4.926 4.320 0.000 0.000 0.316 111 A C -0.457 177.234 177.584 0.178 0.000 1.104 111 A CA -0.765 51.407 52.037 0.226 0.000 0.768 111 A CB 1.321 20.433 19.000 0.186 0.000 1.213 111 A HN 0.752 nan 8.150 nan 0.000 0.456 112 A N 3.864 126.752 122.820 0.112 0.000 2.386 112 A HA 0.688 5.008 4.320 0.000 0.000 0.248 112 A C -2.222 175.344 177.584 -0.029 0.000 1.082 112 A CA -1.197 50.858 52.037 0.030 0.000 0.789 112 A CB -0.249 18.783 19.000 0.053 0.000 1.025 112 A HN 0.634 nan 8.150 nan 0.000 0.490 113 P HA 0.268 nan 4.420 nan 0.000 0.281 113 P C -0.599 176.690 177.300 -0.017 0.000 1.249 113 P CA -0.279 62.800 63.100 -0.034 0.000 0.810 113 P CB 1.276 32.809 31.700 -0.279 0.000 1.008 114 S N 0.612 116.334 115.700 0.037 0.000 2.525 114 S HA 0.419 4.889 4.470 0.000 0.000 0.278 114 S C -0.093 174.498 174.600 -0.014 0.000 1.234 114 S CA -0.505 57.700 58.200 0.008 0.000 1.058 114 S CB 0.583 63.799 63.200 0.028 0.000 0.983 114 S HN 0.221 nan 8.310 nan 0.000 0.495 115 V N 3.370 123.252 119.914 -0.054 0.000 2.531 115 V HA 0.531 4.651 4.120 0.000 0.000 0.301 115 V C -0.251 175.777 176.094 -0.110 0.000 1.034 115 V CA -0.609 61.639 62.300 -0.086 0.000 0.865 115 V CB 2.108 33.855 31.823 -0.126 0.000 0.995 115 V HN 0.879 nan 8.190 nan 0.000 0.424 116 T N 5.883 120.361 114.554 -0.126 0.000 2.841 116 T HA 0.608 4.958 4.350 0.000 0.000 0.285 116 T C -0.958 173.574 174.700 -0.279 0.000 0.991 116 T CA -0.303 61.652 62.100 -0.242 0.000 0.966 116 T CB 1.479 70.193 68.868 -0.257 0.000 0.962 116 T HN 0.425 nan 8.240 nan 0.000 0.438 117 L N 4.355 125.376 121.223 -0.335 0.000 2.319 117 L HA 0.708 5.048 4.340 0.000 0.000 0.281 117 L C -1.722 174.988 176.870 -0.267 0.000 1.005 117 L CA -0.579 54.147 54.840 -0.190 0.000 0.828 117 L CB 0.227 42.240 42.059 -0.077 0.000 1.227 117 L HN 0.493 nan 8.230 nan 0.000 0.415 118 F N 6.739 126.707 119.950 0.028 0.000 2.443 118 F HA 0.684 5.211 4.527 0.000 0.000 0.335 118 F C -1.877 173.899 175.800 -0.041 0.000 1.104 118 F CA -1.694 56.306 58.000 0.002 0.000 1.013 118 F CB 1.280 40.271 39.000 -0.016 0.000 1.136 118 F HN 0.431 nan 8.300 nan 0.000 0.470 119 P HA 0.305 nan 4.420 nan 0.000 0.279 119 P C -2.803 174.312 177.300 -0.308 0.000 1.276 119 P CA -2.022 60.959 63.100 -0.199 0.000 0.801 119 P CB 0.437 32.112 31.700 -0.041 0.000 1.127 120 P HA 0.040 nan 4.420 nan 0.000 0.268 120 P C 0.303 177.440 177.300 -0.271 0.000 1.204 120 P CA 0.272 63.086 63.100 -0.476 0.000 0.768 120 P CB 0.092 31.368 31.700 -0.707 0.000 0.842 121 S N 0.918 116.523 115.700 -0.159 0.000 2.593 121 S HA 0.068 4.538 4.470 0.000 0.000 0.269 121 S C 1.555 176.114 174.600 -0.068 0.000 1.334 121 S CA -0.012 58.136 58.200 -0.086 0.000 1.015 121 S CB 0.780 63.935 63.200 -0.074 0.000 0.912 121 S HN 0.375 nan 8.310 nan 0.000 0.541 122 S N 0.749 116.436 115.700 -0.023 0.000 2.399 122 S HA -0.128 4.342 4.470 0.000 0.000 0.231 122 S C 1.668 176.261 174.600 -0.011 0.000 1.022 122 S CA 1.451 59.651 58.200 0.001 0.000 0.983 122 S CB -0.686 62.527 63.200 0.022 0.000 0.803 122 S HN 0.810 nan 8.310 nan 0.000 0.480 123 E N 0.346 120.533 120.200 -0.022 0.000 2.106 123 E HA -0.161 4.189 4.350 0.000 0.000 0.192 123 E C 2.113 178.693 176.600 -0.033 0.000 0.984 123 E CA 1.106 57.492 56.400 -0.024 0.000 0.806 123 E CB -0.138 29.546 29.700 -0.027 0.000 0.750 123 E HN 0.676 nan 8.360 nan 0.000 0.458 124 E N 1.022 121.191 120.200 -0.051 0.000 2.072 124 E HA -0.175 4.175 4.350 0.000 0.000 0.191 124 E C 2.183 178.751 176.600 -0.053 0.000 0.985 124 E CA 0.579 56.941 56.400 -0.062 0.000 0.801 124 E CB 0.013 29.659 29.700 -0.091 0.000 0.750 124 E HN 0.182 nan 8.360 nan 0.000 0.452 125 L N 0.662 121.855 121.223 -0.051 0.000 2.042 125 L HA -0.243 4.097 4.340 0.000 0.000 0.210 125 L C 2.548 179.417 176.870 -0.000 0.000 1.076 125 L CA 1.448 56.276 54.840 -0.020 0.000 0.749 125 L CB -0.434 41.633 42.059 0.012 0.000 0.893 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 Q N -0.500 119.299 119.800 -0.001 0.000 2.488 126 Q HA -0.043 4.297 4.340 0.000 0.000 0.211 126 Q C 1.674 177.672 176.000 -0.004 0.000 0.967 126 Q CA 0.840 56.645 55.803 0.003 0.000 0.926 126 Q CB -0.007 28.733 28.738 0.003 0.000 0.992 126 Q HN 0.512 nan 8.270 nan 0.000 0.506 127 A N 0.910 123.722 122.820 -0.013 0.000 2.423 127 A HA 0.093 4.413 4.320 0.000 0.000 0.246 127 A C 0.461 178.035 177.584 -0.016 0.000 1.278 127 A CA -0.033 51.993 52.037 -0.017 0.000 0.903 127 A CB 0.030 19.014 19.000 -0.027 0.000 0.997 127 A HN 0.413 nan 8.150 nan 0.000 0.510 128 N N -0.908 117.787 118.700 -0.009 0.000 2.776 128 N HA -0.157 4.583 4.740 0.000 0.000 0.249 128 N C -0.557 174.945 175.510 -0.013 0.000 1.111 128 N CA 1.586 54.634 53.050 -0.003 0.000 0.711 128 N CB -1.412 37.074 38.487 -0.002 0.000 1.065 128 N HN 0.691 nan 8.380 nan 0.000 0.556 129 K N -0.683 119.700 120.400 -0.028 0.000 2.482 129 K HA 0.875 5.195 4.320 0.000 0.000 0.257 129 K C -1.275 175.279 176.600 -0.077 0.000 0.969 129 K CA -0.395 55.863 56.287 -0.048 0.000 0.842 129 K CB 2.083 34.550 32.500 -0.056 0.000 1.359 129 K HN 0.149 nan 8.250 nan 0.000 0.441 130 A N 1.177 123.933 122.820 -0.107 0.000 2.466 130 A HA 0.544 4.864 4.320 0.000 0.000 0.284 130 A C -1.259 176.198 177.584 -0.213 0.000 1.049 130 A CA -0.589 51.333 52.037 -0.193 0.000 0.760 130 A CB 1.399 20.284 19.000 -0.192 0.000 1.274 130 A HN 0.465 nan 8.150 nan 0.000 0.412 131 T N 2.822 117.241 114.554 -0.225 0.000 2.848 131 T HA 0.574 4.924 4.350 0.000 0.000 0.285 131 T C -0.727 173.857 174.700 -0.194 0.000 0.995 131 T CA -0.328 61.670 62.100 -0.169 0.000 0.970 131 T CB 0.956 69.791 68.868 -0.054 0.000 0.976 131 T HN 0.398 nan 8.240 nan 0.000 0.441 132 L N 3.208 124.302 121.223 -0.215 0.000 2.307 132 L HA 0.599 4.939 4.340 0.000 0.000 0.282 132 L C -0.290 176.594 176.870 0.024 0.000 1.051 132 L CA -0.467 54.295 54.840 -0.130 0.000 0.804 132 L CB 1.516 43.492 42.059 -0.138 0.000 1.197 132 L HN 0.403 nan 8.230 nan 0.000 0.431 133 V N 2.091 122.083 119.914 0.129 0.000 2.409 133 V HA 0.333 4.453 4.120 0.000 0.000 0.291 133 V C -0.535 175.656 176.094 0.161 0.000 1.020 133 V CA -0.612 61.722 62.300 0.056 0.000 0.848 133 V CB 1.654 33.523 31.823 0.078 0.000 0.990 133 V HN 0.861 nan 8.190 nan 0.000 0.430 134 c N 7.595 126.259 118.600 0.107 0.000 2.271 134 c HA 0.675 5.245 4.570 0.000 0.000 0.323 134 c C -0.266 173.802 174.090 -0.037 0.000 1.245 134 c CA -0.568 55.782 56.329 0.035 0.000 1.548 134 c CB -0.739 41.731 42.510 -0.067 0.000 2.214 134 c HN 0.846 nan 8.230 nan 0.000 0.477 135 L N 7.353 128.572 121.223 -0.007 0.000 2.296 135 L HA 0.612 4.952 4.340 0.000 0.000 0.286 135 L C -0.416 176.466 176.870 0.019 0.000 1.023 135 L CA -0.368 54.488 54.840 0.027 0.000 0.812 135 L CB 1.316 43.434 42.059 0.099 0.000 1.223 135 L HN 0.541 nan 8.230 nan 0.000 0.421 136 I N 2.878 123.485 120.570 0.061 0.000 2.410 136 I HA 0.422 4.592 4.170 0.000 0.000 0.286 136 I C -0.025 176.258 176.117 0.277 0.000 1.009 136 I CA -0.064 61.291 61.300 0.093 0.000 1.111 136 I CB 1.715 39.718 38.000 0.005 0.000 1.262 136 I HN 0.648 nan 8.210 nan 0.000 0.443 137 S N 2.572 118.422 115.700 0.251 0.000 2.697 137 S HA 0.503 4.973 4.470 0.000 0.000 0.289 137 S C -0.284 174.453 174.600 0.230 0.000 1.149 137 S CA -0.729 57.615 58.200 0.240 0.000 0.850 137 S CB 2.020 65.285 63.200 0.110 0.000 1.151 137 S HN 0.684 nan 8.310 nan 0.000 0.491 138 D N 0.180 120.625 120.400 0.074 0.000 2.811 138 D HA -0.137 4.503 4.640 0.000 0.000 0.231 138 D C -0.404 175.960 176.300 0.106 0.000 1.157 138 D CA 1.320 55.343 54.000 0.038 0.000 0.716 138 D CB -1.621 39.206 40.800 0.045 0.000 1.077 138 D HN 0.556 nan 8.370 nan 0.000 0.428 139 F N -0.808 119.167 119.950 0.042 0.000 2.432 139 F HA 0.714 5.241 4.527 0.000 0.000 0.329 139 F C -0.430 175.509 175.800 0.232 0.000 1.076 139 F CA -1.360 56.618 58.000 -0.037 0.000 1.018 139 F CB 1.129 39.912 39.000 -0.362 0.000 1.201 139 F HN -0.096 nan 8.300 nan 0.000 0.489 140 Y N 3.048 123.509 120.300 0.268 0.000 2.442 140 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 140 Y C -2.884 173.265 175.900 0.415 0.000 1.100 140 Y CA -2.492 55.797 58.100 0.316 0.000 1.034 140 Y CB 2.289 40.870 38.460 0.202 0.000 1.285 140 Y HN 0.546 nan 8.280 nan 0.000 0.440 141 P HA 0.140 nan 4.420 nan 0.000 0.275 141 P C 0.104 177.307 177.300 -0.162 0.000 1.270 141 P CA 0.000 62.689 63.100 -0.685 0.000 0.791 141 P CB 0.792 32.139 31.700 -0.589 0.000 1.089 142 G N -0.797 107.618 108.800 -0.641 0.000 3.455 142 G HA2 0.427 4.387 3.960 0.000 0.000 0.250 142 G HA3 0.427 4.387 3.960 0.000 0.000 0.250 142 G C -0.015 174.778 174.900 -0.179 0.000 1.071 142 G CA -0.024 44.528 45.100 -0.913 0.000 1.812 142 G HN 0.706 nan 8.290 nan 0.000 0.643 143 A N 0.018 122.948 122.820 0.183 0.000 2.427 143 A HA 0.819 5.140 4.320 0.000 0.000 0.298 143 A C -0.562 177.103 177.584 0.135 0.000 1.036 143 A CA -0.454 51.660 52.037 0.128 0.000 0.701 143 A CB 1.833 20.832 19.000 -0.001 0.000 1.250 143 A HN 1.234 nan 8.150 nan 0.000 0.412 144 V N -1.288 118.643 119.914 0.028 0.000 3.206 144 V HA 0.946 5.067 4.120 0.000 0.000 0.305 144 V C -0.514 175.544 176.094 -0.059 0.000 1.257 144 V CA -0.737 61.507 62.300 -0.093 0.000 1.057 144 V CB 1.494 33.094 31.823 -0.373 0.000 1.075 144 V HN 0.875 nan 8.190 nan 0.000 0.443 145 T N 1.035 115.542 114.554 -0.078 0.000 2.848 145 T HA 0.736 5.086 4.350 0.000 0.000 0.285 145 T C -0.813 173.839 174.700 -0.080 0.000 0.995 145 T CA -0.476 61.595 62.100 -0.050 0.000 0.970 145 T CB 1.639 70.484 68.868 -0.038 0.000 0.976 145 T HN 0.817 nan 8.240 nan 0.000 0.441 146 V N 2.174 122.056 119.914 -0.054 0.000 2.487 146 V HA 0.847 4.967 4.120 0.000 0.000 0.298 146 V C -0.184 175.870 176.094 -0.067 0.000 1.028 146 V CA -0.844 61.393 62.300 -0.105 0.000 0.860 146 V CB 1.392 33.167 31.823 -0.079 0.000 0.991 146 V HN 1.116 nan 8.190 nan 0.000 0.427 147 A N 4.326 127.052 122.820 -0.156 0.000 2.356 147 A HA 0.863 5.183 4.320 0.000 0.000 0.310 147 A C -1.559 175.932 177.584 -0.155 0.000 1.075 147 A CA -0.523 51.480 52.037 -0.057 0.000 0.746 147 A CB 0.950 19.934 19.000 -0.028 0.000 1.221 147 A HN 0.764 nan 8.150 nan 0.000 0.443 148 W N 1.694 123.009 121.300 0.026 0.000 2.570 148 W HA 0.649 5.309 4.660 0.000 0.000 0.337 148 W C 0.048 176.583 176.519 0.027 0.000 1.067 148 W CA -0.330 57.043 57.345 0.046 0.000 1.229 148 W CB 1.587 31.095 29.460 0.081 0.000 1.355 148 W HN 0.365 nan 8.180 nan 0.000 0.555 149 K N 1.804 122.358 120.400 0.256 0.000 2.427 149 K HA 0.683 5.003 4.320 0.000 0.000 0.252 149 K C -1.065 175.512 176.600 -0.038 0.000 0.931 149 K CA -0.983 55.355 56.287 0.086 0.000 0.793 149 K CB 2.020 34.534 32.500 0.024 0.000 1.211 149 K HN 0.497 nan 8.250 nan 0.000 0.426 150 A N 2.874 125.575 122.820 -0.200 0.000 2.273 150 A HA 0.449 4.769 4.320 0.000 0.000 0.320 150 A C 0.237 177.626 177.584 -0.325 0.000 1.358 150 A CA -0.097 51.580 52.037 -0.601 0.000 0.910 150 A CB 0.068 18.676 19.000 -0.654 0.000 1.159 150 A HN 0.860 nan 8.150 nan 0.000 0.526 151 D N 1.155 121.381 120.400 -0.291 0.000 4.271 151 D HA -0.220 4.420 4.640 0.000 0.000 0.214 151 D C 1.050 177.310 176.300 -0.066 0.000 1.148 151 D CA 2.520 56.455 54.000 -0.108 0.000 2.322 151 D CB -0.926 39.859 40.800 -0.026 0.000 1.183 151 D HN 0.637 nan 8.370 nan 0.000 0.405 152 S N -1.692 113.976 115.700 -0.054 0.000 2.389 152 S HA 0.115 4.585 4.470 0.000 0.000 0.261 152 S C -0.250 174.337 174.600 -0.021 0.000 0.992 152 S CA 0.017 58.199 58.200 -0.030 0.000 1.497 152 S CB 1.120 64.309 63.200 -0.019 0.000 1.217 152 S HN 0.218 nan 8.310 nan 0.000 0.633 153 S N 4.539 120.223 115.700 -0.027 0.000 2.548 153 S HA 0.376 4.846 4.470 0.000 0.000 0.277 153 S C -2.413 172.185 174.600 -0.003 0.000 1.315 153 S CA -0.772 57.422 58.200 -0.010 0.000 1.050 153 S CB 0.576 63.775 63.200 -0.003 0.000 0.918 153 S HN 0.270 nan 8.310 nan 0.000 0.497 154 P HA 0.185 nan 4.420 nan 0.000 0.272 154 P C -1.069 176.264 177.300 0.055 0.000 1.223 154 P CA -0.259 62.867 63.100 0.044 0.000 0.784 154 P CB 0.544 32.268 31.700 0.041 0.000 0.923 155 V N 3.772 123.748 119.914 0.102 0.000 2.531 155 V HA 0.274 4.394 4.120 0.000 0.000 0.301 155 V C 0.919 177.085 176.094 0.120 0.000 1.034 155 V CA -0.264 62.097 62.300 0.102 0.000 0.865 155 V CB 1.864 33.766 31.823 0.132 0.000 0.995 155 V HN 0.563 nan 8.190 nan 0.000 0.424 156 K N 2.456 122.901 120.400 0.076 0.000 2.424 156 K HA 0.418 4.738 4.320 0.000 0.000 0.198 156 K C 0.819 177.441 176.600 0.037 0.000 1.190 156 K CA 0.553 56.882 56.287 0.071 0.000 0.935 156 K CB 1.073 33.610 32.500 0.061 0.000 1.087 156 K HN 0.748 nan 8.250 nan 0.000 0.524 157 A N 0.469 123.304 122.820 0.025 0.000 2.492 157 A HA 0.456 4.776 4.320 0.000 0.000 0.254 157 A C 0.889 178.458 177.584 -0.026 0.000 1.091 157 A CA 0.887 52.929 52.037 0.007 0.000 0.768 157 A CB -0.431 18.579 19.000 0.016 0.000 1.028 157 A HN 0.510 nan 8.150 nan 0.000 0.498 158 G N 1.220 109.997 108.800 -0.038 0.000 2.141 158 G HA2 -0.123 3.837 3.960 0.000 0.000 0.242 158 G HA3 -0.123 3.837 3.960 0.000 0.000 0.242 158 G C 0.039 174.863 174.900 -0.127 0.000 0.982 158 G CA 0.061 45.115 45.100 -0.077 0.000 0.662 158 G HN 1.351 nan 8.290 nan 0.000 0.527 159 V N 0.398 120.257 119.914 -0.091 0.000 2.472 159 V HA 0.653 4.773 4.120 0.000 0.000 0.290 159 V C 0.143 176.248 176.094 0.019 0.000 1.037 159 V CA -0.399 61.848 62.300 -0.089 0.000 0.908 159 V CB 1.702 33.517 31.823 -0.015 0.000 0.985 159 V HN 0.361 nan 8.190 nan 0.000 0.454 160 E N 2.267 122.512 120.200 0.076 0.000 2.265 160 E HA 0.505 4.855 4.350 0.000 0.000 0.262 160 E C -1.212 175.525 176.600 0.230 0.000 0.889 160 E CA -0.498 55.977 56.400 0.126 0.000 0.789 160 E CB 2.200 31.949 29.700 0.083 0.000 1.221 160 E HN 0.667 nan 8.360 nan 0.000 0.414 161 T N 1.619 116.291 114.554 0.196 0.000 2.824 161 T HA 0.346 4.696 4.350 0.000 0.000 0.282 161 T C 0.099 174.902 174.700 0.170 0.000 0.993 161 T CA -0.840 61.386 62.100 0.210 0.000 0.967 161 T CB 1.401 70.382 68.868 0.187 0.000 0.960 161 T HN 0.513 nan 8.240 nan 0.000 0.441 162 T N 0.207 114.871 114.554 0.184 0.000 2.882 162 T HA 0.496 4.846 4.350 0.000 0.000 0.287 162 T C 0.783 175.569 174.700 0.143 0.000 1.014 162 T CA -0.802 61.391 62.100 0.155 0.000 1.049 162 T CB 0.550 69.519 68.868 0.169 0.000 1.001 162 T HN 0.679 nan 8.240 nan 0.000 0.525 163 T N 0.048 114.677 114.554 0.125 0.000 2.899 163 T HA 0.423 4.773 4.350 0.000 0.000 0.295 163 T C -2.536 172.265 174.700 0.170 0.000 1.033 163 T CA -1.463 60.713 62.100 0.127 0.000 1.084 163 T CB -0.322 68.605 68.868 0.097 0.000 0.979 163 T HN 0.498 nan 8.240 nan 0.000 0.532 164 P HA 0.271 nan 4.420 nan 0.000 0.267 164 P C -0.675 176.790 177.300 0.275 0.000 1.200 164 P CA -0.155 63.121 63.100 0.294 0.000 0.772 164 P CB 0.537 32.404 31.700 0.278 0.000 0.855 165 S N 1.170 117.035 115.700 0.274 0.000 2.536 165 S HA 0.375 4.845 4.470 0.000 0.000 0.287 165 S C -0.831 173.772 174.600 0.005 0.000 1.101 165 S CA -0.894 57.405 58.200 0.164 0.000 0.950 165 S CB 0.704 63.958 63.200 0.091 0.000 1.056 165 S HN 0.279 nan 8.310 nan 0.000 0.481 166 K N 2.868 123.182 120.400 -0.143 0.000 2.297 166 K HA 0.253 4.573 4.320 0.000 0.000 0.286 166 K C 0.051 176.465 176.600 -0.310 0.000 1.053 166 K CA -0.162 55.821 56.287 -0.507 0.000 0.940 166 K CB 0.429 32.721 32.500 -0.348 0.000 1.019 166 K HN 0.627 nan 8.250 nan 0.000 0.475 167 Q N 1.221 120.807 119.800 -0.358 0.000 2.237 167 Q HA 0.186 4.526 4.340 0.000 0.000 0.219 167 Q C 0.116 176.018 176.000 -0.163 0.000 0.999 167 Q CA -0.703 54.980 55.803 -0.201 0.000 0.959 167 Q CB 1.174 29.806 28.738 -0.177 0.000 1.173 167 Q HN 0.634 nan 8.270 nan 0.000 0.527 171 N N -0.145 118.459 118.700 -0.159 0.000 2.936 171 N HA -0.165 4.576 4.740 0.000 0.000 0.236 171 N C -0.519 174.854 175.510 -0.228 0.000 0.930 171 N CA 1.230 54.166 53.050 -0.189 0.000 0.966 171 N CB -0.793 37.615 38.487 -0.132 0.000 1.090 171 N HN 0.629 nan 8.380 nan 0.000 0.592 172 K N -0.421 119.844 120.400 -0.224 0.000 2.399 172 K HA 0.455 4.775 4.320 0.000 0.000 0.247 172 K C -0.268 176.066 176.600 -0.444 0.000 1.036 172 K CA -0.278 55.924 56.287 -0.141 0.000 0.977 172 K CB 0.490 32.945 32.500 -0.074 0.000 1.272 172 K HN -0.065 nan 8.250 nan 0.000 0.501 173 Y N -0.724 119.292 120.300 -0.473 0.000 2.549 173 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 173 Y C -0.099 175.263 175.900 -0.896 0.000 1.053 173 Y CA -0.783 56.866 58.100 -0.752 0.000 1.105 173 Y CB 2.111 39.985 38.460 -0.977 0.000 1.258 173 Y HN 0.595 nan 8.280 nan 0.000 0.478 174 A N 0.987 123.671 122.820 -0.226 0.000 2.469 174 A HA 1.008 5.329 4.320 0.000 0.000 0.299 174 A C -1.426 176.335 177.584 0.296 0.000 1.098 174 A CA -0.253 51.846 52.037 0.103 0.000 0.737 174 A CB 1.506 20.540 19.000 0.056 0.000 1.312 174 A HN 1.145 nan 8.150 nan 0.000 0.414 175 A N -0.025 122.994 122.820 0.333 0.000 2.599 175 A HA 0.771 5.091 4.320 0.000 0.000 0.294 175 A C -0.678 177.005 177.584 0.164 0.000 1.055 175 A CA -0.201 51.992 52.037 0.261 0.000 0.683 175 A CB 0.900 20.088 19.000 0.313 0.000 1.278 175 A HN 1.358 nan 8.150 nan 0.000 0.412 176 S N -0.056 115.727 115.700 0.139 0.000 2.568 176 S HA 0.879 5.349 4.470 0.000 0.000 0.293 176 S C -0.493 174.156 174.600 0.082 0.000 1.089 176 S CA -0.531 57.704 58.200 0.058 0.000 0.945 176 S CB 1.786 65.036 63.200 0.082 0.000 1.077 176 S HN 1.233 nan 8.310 nan 0.000 0.485 177 S N 1.065 116.761 115.700 -0.006 0.000 2.575 177 S HA 0.728 5.199 4.470 0.000 0.000 0.278 177 S C -2.059 172.619 174.600 0.129 0.000 1.139 177 S CA -0.477 57.858 58.200 0.224 0.000 0.954 177 S CB 0.452 63.896 63.200 0.407 0.000 1.054 177 S HN 0.544 nan 8.310 nan 0.000 0.483 178 Y N 2.535 122.942 120.300 0.179 0.000 2.485 178 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 178 Y C -0.489 175.178 175.900 -0.389 0.000 0.998 178 Y CA -1.049 57.023 58.100 -0.047 0.000 1.059 178 Y CB 1.714 40.145 38.460 -0.047 0.000 1.234 178 Y HN 0.530 nan 8.280 nan 0.000 0.461 179 L N 2.098 123.023 121.223 -0.496 0.000 2.372 179 L HA 0.583 4.924 4.340 0.000 0.000 0.273 179 L C -0.829 175.824 176.870 -0.361 0.000 0.989 179 L CA -0.362 54.063 54.840 -0.692 0.000 0.841 179 L CB 1.390 42.667 42.059 -1.304 0.000 1.225 179 L HN 0.536 nan 8.230 nan 0.000 0.414 180 S N 5.756 121.318 115.700 -0.230 0.000 2.523 180 S HA 0.739 5.209 4.470 0.000 0.000 0.275 180 S C -0.198 174.322 174.600 -0.133 0.000 1.281 180 S CA -0.327 57.781 58.200 -0.155 0.000 1.050 180 S CB 0.464 63.600 63.200 -0.106 0.000 0.937 180 S HN 0.564 nan 8.310 nan 0.000 0.492 181 L N 1.680 122.832 121.223 -0.118 0.000 2.250 181 L HA 0.645 4.985 4.340 0.000 0.000 0.252 181 L C 0.228 177.089 176.870 -0.015 0.000 1.054 181 L CA -1.068 53.739 54.840 -0.055 0.000 0.856 181 L CB 2.141 44.154 42.059 -0.075 0.000 1.443 181 L HN 0.599 nan 8.230 nan 0.000 0.427 182 T N -3.847 110.734 114.554 0.045 0.000 2.895 182 T HA 0.379 4.729 4.350 0.000 0.000 0.283 182 T C -2.275 172.485 174.700 0.100 0.000 1.014 182 T CA -1.981 60.151 62.100 0.053 0.000 1.037 182 T CB 1.895 70.801 68.868 0.063 0.000 1.006 182 T HN 0.232 nan 8.240 nan 0.000 0.468 183 P HA -0.202 nan 4.420 nan 0.000 0.217 183 P C 1.286 178.698 177.300 0.187 0.000 1.151 183 P CA 1.485 64.671 63.100 0.143 0.000 0.849 183 P CB 0.059 31.815 31.700 0.092 0.000 0.787 184 E N -0.031 120.247 120.200 0.130 0.000 2.023 184 E HA -0.249 4.101 4.350 0.000 0.000 0.196 184 E C 2.119 178.812 176.600 0.156 0.000 1.003 184 E CA 1.042 57.510 56.400 0.114 0.000 0.809 184 E CB -1.114 28.634 29.700 0.081 0.000 0.755 184 E HN 0.321 nan 8.360 nan 0.000 0.449 185 Q N 0.335 120.254 119.800 0.198 0.000 2.045 185 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 185 Q C 2.047 178.301 176.000 0.424 0.000 0.991 185 Q CA 1.749 57.740 55.803 0.312 0.000 0.851 185 Q CB -0.537 28.376 28.738 0.292 0.000 0.911 185 Q HN 0.556 nan 8.270 nan 0.000 0.418 186 W N 1.919 123.296 121.300 0.129 0.000 2.308 186 W HA -0.270 4.391 4.660 0.000 0.000 0.301 186 W C 1.042 177.677 176.519 0.193 0.000 1.220 186 W CA 1.516 58.901 57.345 0.067 0.000 1.240 186 W CB 0.040 29.462 29.460 -0.064 0.000 1.142 186 W HN 0.096 nan 8.180 nan 0.000 0.521 187 K N 0.042 120.419 120.400 -0.037 0.000 2.314 187 K HA -0.012 4.308 4.320 0.000 0.000 0.198 187 K C 2.083 178.629 176.600 -0.091 0.000 1.045 187 K CA 1.100 57.279 56.287 -0.179 0.000 0.988 187 K CB -0.189 32.288 32.500 -0.038 0.000 0.783 187 K HN -0.110 nan 8.250 nan 0.000 0.484 188 S N 0.326 116.035 115.700 0.014 0.000 2.474 188 S HA -0.052 4.418 4.470 0.000 0.000 0.235 188 S C 0.095 174.507 174.600 -0.314 0.000 0.997 188 S CA 0.967 59.096 58.200 -0.118 0.000 0.949 188 S CB -0.171 62.951 63.200 -0.129 0.000 0.766 188 S HN 0.344 nan 8.310 nan 0.000 0.517 189 H N -0.727 118.322 119.070 -0.033 0.000 2.670 189 H HA 0.491 5.047 4.556 0.000 0.000 0.361 189 H C 0.887 176.138 175.328 -0.128 0.000 1.169 189 H CA -0.978 55.017 56.048 -0.089 0.000 1.198 189 H CB 0.732 30.387 29.762 -0.179 0.000 1.700 189 H HN -0.250 nan 8.280 nan 0.000 0.542 190 R N 0.570 121.069 120.500 -0.002 0.000 2.096 190 R HA -0.001 4.339 4.340 0.000 0.000 0.235 190 R C 0.127 176.405 176.300 -0.038 0.000 1.127 190 R CA 1.171 57.246 56.100 -0.040 0.000 0.968 190 R CB -0.320 29.961 30.300 -0.031 0.000 0.861 190 R HN 0.738 nan 8.270 nan 0.000 0.440 191 S N -2.304 113.383 115.700 -0.021 0.000 2.636 191 S HA 0.554 5.025 4.470 0.000 0.000 0.268 191 S C -1.528 173.082 174.600 0.017 0.000 1.159 191 S CA -0.996 57.234 58.200 0.049 0.000 0.815 191 S CB 1.384 64.612 63.200 0.048 0.000 1.130 191 S HN 0.059 nan 8.310 nan 0.000 0.471 192 Y N -0.139 120.244 120.300 0.139 0.000 2.492 192 Y HA 0.758 5.308 4.550 0.000 0.000 0.346 192 Y C -0.092 175.928 175.900 0.201 0.000 0.997 192 Y CA -0.366 57.860 58.100 0.209 0.000 1.025 192 Y CB 2.817 41.492 38.460 0.358 0.000 1.263 192 Y HN 0.907 nan 8.280 nan 0.000 0.454 193 S N 0.871 116.752 115.700 0.302 0.000 2.569 193 S HA 0.531 5.001 4.470 0.000 0.000 0.280 193 S C -1.668 172.910 174.600 -0.036 0.000 1.111 193 S CA -0.713 57.560 58.200 0.122 0.000 0.887 193 S CB 1.910 65.127 63.200 0.028 0.000 1.095 193 S HN 0.721 nan 8.310 nan 0.000 0.476 194 c N 3.943 122.363 118.600 -0.300 0.000 2.316 194 c HA 0.628 5.198 4.570 0.000 0.000 0.324 194 c C -0.833 172.988 174.090 -0.449 0.000 1.226 194 c CA -0.418 55.456 56.329 -0.759 0.000 1.450 194 c CB -0.625 41.263 42.510 -1.037 0.000 2.123 194 c HN 0.918 nan 8.230 nan 0.000 0.454 195 Q N 4.914 124.482 119.800 -0.388 0.000 2.333 195 Q HA 0.724 5.065 4.340 0.000 0.000 0.265 195 Q C -1.357 174.498 176.000 -0.241 0.000 0.989 195 Q CA -0.727 54.930 55.803 -0.244 0.000 0.842 195 Q CB 1.720 30.366 28.738 -0.153 0.000 1.262 195 Q HN 0.490 nan 8.270 nan 0.000 0.451 196 V N 2.771 122.558 119.914 -0.211 0.000 2.398 196 V HA 0.388 4.509 4.120 0.000 0.000 0.286 196 V C -0.147 175.863 176.094 -0.139 0.000 1.026 196 V CA -0.434 61.747 62.300 -0.197 0.000 0.868 196 V CB 1.719 33.398 31.823 -0.241 0.000 0.982 196 V HN 0.882 nan 8.190 nan 0.000 0.443 197 T N 4.812 119.299 114.554 -0.111 0.000 2.795 197 T HA 0.454 4.804 4.350 0.000 0.000 0.282 197 T C -0.658 174.025 174.700 -0.029 0.000 0.980 197 T CA -0.212 61.850 62.100 -0.064 0.000 1.012 197 T CB 0.267 69.101 68.868 -0.057 0.000 0.936 197 T HN 0.767 nan 8.240 nan 0.000 0.457 198 H N 2.934 121.929 119.070 -0.125 0.000 3.017 198 H HA 0.137 4.693 4.556 0.000 0.000 0.340 198 H C -0.619 174.673 175.328 -0.060 0.000 1.014 198 H CA -0.393 55.586 56.048 -0.115 0.000 1.341 198 H CB 0.968 30.635 29.762 -0.159 0.000 1.739 198 H HN 0.631 nan 8.280 nan 0.000 0.506 199 E N 2.935 122.877 120.200 -0.429 0.000 2.228 199 E HA -0.198 4.152 4.350 0.000 0.000 0.213 199 E C 0.681 177.203 176.600 -0.129 0.000 1.282 199 E CA 1.433 57.648 56.400 -0.308 0.000 0.707 199 E CB -1.678 27.795 29.700 -0.378 0.000 1.150 199 E HN 1.166 nan 8.360 nan 0.000 0.362 204 T N 2.460 117.002 114.554 -0.020 0.000 2.792 204 T HA 0.649 4.999 4.350 0.000 0.000 0.280 204 T C 0.108 174.779 174.700 -0.049 0.000 0.990 204 T CA -0.632 61.444 62.100 -0.040 0.000 0.960 204 T CB 1.175 70.014 68.868 -0.048 0.000 0.939 204 T HN 0.699 nan 8.240 nan 0.000 0.439 205 V N 1.368 121.239 119.914 -0.071 0.000 2.716 205 V HA 0.803 4.923 4.120 0.000 0.000 0.304 205 V C -0.282 175.751 176.094 -0.102 0.000 1.053 205 V CA -0.781 61.472 62.300 -0.078 0.000 0.984 205 V CB 1.728 33.497 31.823 -0.089 0.000 1.021 205 V HN 0.934 nan 8.190 nan 0.000 0.467 206 E N 1.713 121.857 120.200 -0.093 0.000 2.304 206 E HA 0.603 4.953 4.350 0.000 0.000 0.277 206 E C -1.549 174.996 176.600 -0.092 0.000 0.898 206 E CA -0.863 55.474 56.400 -0.105 0.000 0.764 206 E CB 2.232 31.884 29.700 -0.080 0.000 1.216 206 E HN 0.768 nan 8.360 nan 0.000 0.419 207 K N 1.308 121.641 120.400 -0.112 0.000 2.318 207 K HA 0.613 4.933 4.320 0.000 0.000 0.249 207 K C -1.324 175.249 176.600 -0.044 0.000 0.942 207 K CA -0.462 55.774 56.287 -0.085 0.000 0.808 207 K CB 2.335 34.766 32.500 -0.115 0.000 1.189 207 K HN 0.448 nan 8.250 nan 0.000 0.428 208 T N 0.547 115.102 114.554 0.001 0.000 2.906 208 T HA 0.689 5.039 4.350 0.000 0.000 0.295 208 T C -1.177 173.588 174.700 0.110 0.000 1.061 208 T CA -0.842 61.298 62.100 0.066 0.000 1.000 208 T CB 1.433 70.332 68.868 0.051 0.000 1.103 208 T HN 0.350 nan 8.240 nan 0.000 0.486 209 V N -1.206 118.832 119.914 0.207 0.000 2.841 209 V HA 1.027 5.148 4.120 0.000 0.000 0.310 209 V C -0.893 175.383 176.094 0.303 0.000 1.090 209 V CA -1.310 61.156 62.300 0.276 0.000 0.930 209 V CB 1.428 33.477 31.823 0.377 0.000 1.014 209 V HN 1.209 nan 8.190 nan 0.000 0.425 210 A N 3.622 126.577 122.820 0.225 0.000 2.359 210 A HA 0.910 5.230 4.320 0.000 0.000 0.303 210 A C -2.075 175.511 177.584 0.004 0.000 1.066 210 A CA -1.781 50.290 52.037 0.058 0.000 0.730 210 A CB 1.887 20.905 19.000 0.030 0.000 1.211 210 A HN 0.663 nan 8.150 nan 0.000 0.439 211 P HA -0.152 nan 4.420 nan 0.000 0.220 211 P C 1.480 178.758 177.300 -0.038 0.000 1.144 211 P CA 1.936 64.849 63.100 -0.313 0.000 0.800 211 P CB 0.057 31.265 31.700 -0.819 0.000 0.772 212 T N -1.198 113.330 114.554 -0.044 0.000 2.684 212 T HA -0.229 4.122 4.350 0.000 0.000 0.267 212 T C 0.883 175.609 174.700 0.043 0.000 1.032 212 T CA 1.475 63.574 62.100 -0.002 0.000 1.155 212 T CB -0.258 68.612 68.868 0.003 0.000 0.857 212 T HN 0.372 nan 8.240 nan 0.000 0.457 213 E N 0.000 120.250 120.200 0.084 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.459 56.400 0.098 0.000 0.976 213 E CB 0.000 29.750 29.700 0.082 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440