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 8pch_1_A 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 0.000 175.902 175.900 0.003 0.000 1.272 1 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 1 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 2 P HA 0.102 nan 4.420 nan 0.000 0.269 2 P C -1.579 175.812 177.300 0.151 0.000 1.185 2 P CA -0.852 62.315 63.100 0.110 0.000 0.769 2 P CB 0.356 32.095 31.700 0.065 0.000 0.809 3 P HA -0.043 nan 4.420 nan 0.000 0.225 3 P C -1.331 175.937 177.300 -0.053 0.000 1.156 3 P CA 0.769 63.877 63.100 0.014 0.000 0.787 3 P CB 0.751 32.426 31.700 -0.042 0.000 0.802 4 S N -4.697 110.843 115.700 -0.265 0.000 2.552 4 S HA 0.176 nan 4.470 nan 0.000 0.272 4 S C -1.837 172.258 174.600 -0.841 0.000 1.150 4 S CA -0.595 57.212 58.200 -0.655 0.000 0.849 4 S CB 2.092 65.070 63.200 -0.370 0.000 1.113 4 S HN -0.533 7.606 8.310 -0.207 0.046 0.458 5 M N 0.873 119.807 119.600 -1.109 0.000 2.470 5 M HA 0.231 nan 4.480 nan 0.000 0.285 5 M C -2.772 173.260 176.300 -0.447 0.000 1.213 5 M CA 0.283 55.144 55.300 -0.732 0.000 0.901 5 M CB 4.022 36.182 32.600 -0.733 0.000 1.718 5 M HN 0.310 7.774 8.290 -1.376 0.000 0.469 6 D N 1.917 122.126 120.400 -0.319 0.000 2.354 6 D HA 0.157 nan 4.640 nan 0.000 0.230 6 D C -0.120 176.156 176.300 -0.041 0.000 1.361 6 D CA -0.215 53.718 54.000 -0.111 0.000 0.992 6 D CB 1.054 41.810 40.800 -0.075 0.000 1.409 6 D HN -0.136 8.009 8.370 -0.375 0.000 0.573 7 W N 4.895 126.246 121.300 0.086 0.000 2.387 7 W HA -0.397 nan 4.660 nan 0.000 0.272 7 W C 1.201 177.832 176.519 0.187 0.000 1.224 7 W CA 2.991 60.438 57.345 0.171 0.000 1.210 7 W CB 0.015 29.581 29.460 0.178 0.000 1.125 7 W HN 0.626 8.964 8.180 0.263 0.000 0.572 8 R N -3.038 117.640 120.500 0.296 0.000 2.148 8 R HA -0.220 nan 4.340 nan 0.000 0.223 8 R C 1.096 177.440 176.300 0.073 0.000 1.088 8 R CA 2.155 58.354 56.100 0.166 0.000 0.985 8 R CB -0.324 30.021 30.300 0.075 0.000 0.880 8 R HN -0.519 8.101 8.270 0.253 -0.199 0.451 9 K N -0.358 120.070 120.400 0.047 0.000 3.165 9 K HA -0.032 nan 4.320 nan 0.000 0.270 9 K C 0.236 176.830 176.600 -0.009 0.000 1.111 9 K CA -0.326 55.956 56.287 -0.008 0.000 1.216 9 K CB -1.163 31.312 32.500 -0.041 0.000 1.229 9 K HN -0.492 7.784 8.250 0.059 0.010 0.435 10 G N 0.598 109.250 108.800 -0.246 0.000 2.509 10 G HA2 0.009 nan 3.960 nan 0.000 0.269 10 G HA3 0.009 nan 3.960 nan 0.000 0.269 10 G C -1.309 173.187 174.900 -0.674 0.000 1.416 10 G CA -1.131 43.580 45.100 -0.649 0.000 1.052 10 G HN -0.536 7.705 8.290 -0.081 0.000 0.542 11 N N 0.442 118.743 118.700 -0.665 0.000 3.254 11 N HA 0.069 nan 4.740 nan 0.000 0.308 11 N C -0.873 174.519 175.510 -0.197 0.000 1.281 11 N CA -0.301 52.568 53.050 -0.301 0.000 1.212 11 N CB -0.457 37.936 38.487 -0.156 0.000 1.478 11 N HN 0.139 8.116 8.380 -0.672 0.000 0.548 12 F N -0.736 119.281 119.950 0.111 0.000 2.717 12 F HA 0.093 nan 4.527 nan 0.000 0.295 12 F C -1.048 174.790 175.800 0.064 0.000 1.117 12 F CA -0.127 57.925 58.000 0.087 0.000 1.361 12 F CB 1.144 40.236 39.000 0.153 0.000 1.112 12 F HN -0.276 7.855 8.300 -0.145 0.083 0.594 13 V N -1.117 118.951 119.914 0.256 0.000 2.417 13 V HA 0.185 nan 4.120 nan 0.000 0.291 13 V C -0.698 175.492 176.094 0.160 0.000 1.024 13 V CA -1.306 61.119 62.300 0.208 0.000 0.861 13 V CB 0.466 32.446 31.823 0.263 0.000 0.985 13 V HN -0.301 8.020 8.190 0.218 0.000 0.436 14 S N 7.678 123.455 115.700 0.128 0.000 2.600 14 S HA 0.300 nan 4.470 nan 0.000 0.265 14 S C -1.963 172.708 174.600 0.118 0.000 1.325 14 S CA -1.940 56.321 58.200 0.101 0.000 1.002 14 S CB -0.057 63.184 63.200 0.069 0.000 0.921 14 S HN 0.207 8.586 8.310 0.114 0.000 0.554 15 P HA -0.098 nan 4.420 nan 0.000 0.271 15 P C -1.116 176.232 177.300 0.080 0.000 1.233 15 P CA -0.260 62.905 63.100 0.108 0.000 0.789 15 P CB 0.415 32.166 31.700 0.084 0.000 0.951 16 V N -0.182 119.775 119.914 0.070 0.000 2.637 16 V HA -0.043 nan 4.120 nan 0.000 0.296 16 V C -0.039 176.050 176.094 -0.008 0.000 1.046 16 V CA 0.750 63.046 62.300 -0.007 0.000 1.066 16 V CB -0.334 31.484 31.823 -0.008 0.000 0.968 16 V HN 0.304 8.562 8.190 0.114 0.000 0.483 17 K N 6.604 126.963 120.400 -0.068 0.000 2.303 17 K HA 0.391 nan 4.320 nan 0.000 0.233 17 K C -2.046 174.372 176.600 -0.302 0.000 1.046 17 K CA -1.659 54.559 56.287 -0.114 0.000 0.895 17 K CB 3.121 35.634 32.500 0.021 0.000 1.220 17 K HN 0.348 8.536 8.250 -0.105 0.000 0.470 18 N N -0.821 117.656 118.700 -0.371 0.000 2.461 18 N HA 0.261 nan 4.740 nan 0.000 0.284 18 N C -0.252 174.950 175.510 -0.513 0.000 1.049 18 N CA -0.864 51.973 53.050 -0.354 0.000 0.889 18 N CB 1.411 39.846 38.487 -0.088 0.000 1.365 18 N HN -0.077 8.155 8.380 -0.246 0.000 0.499 19 Q N 3.071 122.474 119.800 -0.662 0.000 2.515 19 Q HA -0.076 nan 4.340 nan 0.000 0.212 19 Q C 0.853 176.966 176.000 0.190 0.000 0.970 19 Q CA 0.965 56.556 55.803 -0.353 0.000 0.941 19 Q CB 0.405 28.975 28.738 -0.280 0.000 0.998 19 Q HN 0.500 8.410 8.270 -0.600 0.000 0.518 20 G N 2.262 111.133 108.800 0.118 0.000 2.550 20 G HA2 -0.464 nan 3.960 nan 0.000 0.277 20 G HA3 -0.464 nan 3.960 nan 0.000 0.277 20 G C -1.220 173.743 174.900 0.105 0.000 1.190 20 G CA 1.148 46.331 45.100 0.138 0.000 0.971 20 G HN 0.225 8.807 8.290 0.020 -0.279 0.559 21 S N 1.892 117.644 115.700 0.087 0.000 2.577 21 S HA 0.173 nan 4.470 nan 0.000 0.219 21 S C -0.501 174.143 174.600 0.074 0.000 0.962 21 S CA -0.324 57.912 58.200 0.060 0.000 0.921 21 S CB 0.043 63.259 63.200 0.027 0.000 0.789 21 S HN -0.138 8.223 8.310 0.085 0.000 0.497 22 c N 3.105 121.774 118.600 0.115 0.000 2.350 22 c HA 0.226 nan 4.570 nan 0.000 0.348 22 c C 1.023 175.198 174.090 0.142 0.000 1.260 22 c CA -0.971 55.431 56.329 0.121 0.000 1.966 22 c CB 1.285 43.882 42.510 0.146 0.000 2.380 22 c HN -0.611 7.634 8.230 0.155 0.078 0.535 23 G N 6.174 115.045 108.800 0.119 0.000 3.401 23 G HA2 0.084 nan 3.960 nan 0.000 0.251 23 G HA3 0.084 nan 3.960 nan 0.000 0.251 23 G C -1.131 173.875 174.900 0.176 0.000 0.960 23 G CA 0.123 45.287 45.100 0.107 0.000 1.900 23 G HN 0.272 8.624 8.290 0.103 0.000 0.645 24 S N -0.946 114.838 115.700 0.140 0.000 2.552 24 S HA 0.293 nan 4.470 nan 0.000 0.246 24 S C 1.464 175.996 174.600 -0.114 0.000 1.019 24 S CA -0.581 57.605 58.200 -0.025 0.000 1.045 24 S CB 0.568 63.784 63.200 0.028 0.000 0.784 24 S HN -0.237 8.096 8.310 0.158 0.071 0.453 25 C N 0.202 119.491 119.300 -0.018 0.000 2.411 25 C HA -0.135 nan 4.460 nan 0.000 0.279 25 C C 1.795 176.741 174.990 -0.074 0.000 1.288 25 C CA 2.027 61.002 59.018 -0.072 0.000 1.764 25 C CB -1.846 25.772 27.740 -0.204 0.000 1.974 25 C HN 0.347 8.535 8.230 0.021 0.054 0.498 26 W N -0.463 120.768 121.300 -0.115 0.000 2.350 26 W HA -0.348 nan 4.660 nan 0.000 0.289 26 W C 1.252 177.655 176.519 -0.194 0.000 1.215 26 W CA 1.385 58.632 57.345 -0.162 0.000 1.236 26 W CB -1.617 27.741 29.460 -0.169 0.000 1.130 26 W HN -0.026 8.323 8.180 0.291 0.005 0.541 27 T N -1.376 112.565 114.554 -1.022 0.000 2.942 27 T HA -0.198 nan 4.350 nan 0.000 0.265 27 T C 1.775 176.056 174.700 -0.698 0.000 1.062 27 T CA 3.204 64.674 62.100 -1.050 0.000 1.139 27 T CB -0.591 67.478 68.868 -1.332 0.000 0.883 27 T HN -0.269 7.054 8.240 -1.313 0.130 0.468 28 F N 1.372 121.044 119.950 -0.463 0.000 2.367 28 F HA -0.054 nan 4.527 nan 0.000 0.298 28 F C 1.818 177.469 175.800 -0.248 0.000 1.094 28 F CA 3.117 60.911 58.000 -0.343 0.000 1.409 28 F CB -0.180 38.615 39.000 -0.341 0.000 1.064 28 F HN -0.734 7.324 8.300 -0.219 0.110 0.528 29 S N -0.992 114.655 115.700 -0.088 0.000 2.406 29 S HA -0.220 nan 4.470 nan 0.000 0.228 29 S C 2.130 176.691 174.600 -0.065 0.000 1.020 29 S CA 3.733 61.887 58.200 -0.077 0.000 0.965 29 S CB -0.181 62.964 63.200 -0.092 0.000 0.798 29 S HN 0.149 8.380 8.310 -0.107 0.015 0.488 30 T N 4.547 118.990 114.554 -0.186 0.000 2.732 30 T HA -0.177 nan 4.350 nan 0.000 0.261 30 T C 1.741 176.415 174.700 -0.043 0.000 1.040 30 T CA 4.745 66.705 62.100 -0.232 0.000 1.145 30 T CB -0.443 68.167 68.868 -0.429 0.000 0.866 30 T HN -0.441 7.535 8.240 -0.248 0.115 0.427 31 T N 0.631 115.085 114.554 -0.167 0.000 2.788 31 T HA -0.203 nan 4.350 nan 0.000 0.268 31 T C 1.818 176.488 174.700 -0.050 0.000 1.044 31 T CA 4.246 66.264 62.100 -0.135 0.000 1.139 31 T CB -0.766 67.948 68.868 -0.257 0.000 0.867 31 T HN 0.064 8.135 8.240 -0.282 0.000 0.454 32 G N 1.457 110.237 108.800 -0.033 0.000 2.446 32 G HA2 -0.374 nan 3.960 nan 0.000 0.217 32 G HA3 -0.374 nan 3.960 nan 0.000 0.217 32 G C 0.241 175.159 174.900 0.029 0.000 1.168 32 G CA 1.842 46.947 45.100 0.009 0.000 0.771 32 G HN -0.084 8.168 8.290 -0.064 0.000 0.551 33 A N 1.887 124.756 122.820 0.081 0.000 1.898 33 A HA -0.123 nan 4.320 nan 0.000 0.216 33 A C 1.890 179.488 177.584 0.024 0.000 1.181 33 A CA 2.737 54.829 52.037 0.092 0.000 0.620 33 A CB -0.662 18.506 19.000 0.280 0.000 0.819 33 A HN -0.548 7.642 8.150 0.098 0.018 0.442 34 L N -1.965 119.302 121.223 0.074 0.000 2.156 34 L HA -0.287 nan 4.340 nan 0.000 0.208 34 L C 2.021 178.875 176.870 -0.027 0.000 1.095 34 L CA 2.630 57.474 54.840 0.008 0.000 0.770 34 L CB -0.363 41.723 42.059 0.044 0.000 0.914 34 L HN -0.087 8.240 8.230 0.162 0.000 0.439 35 E N -0.591 119.599 120.200 -0.017 0.000 2.077 35 E HA -0.391 nan 4.350 nan 0.000 0.193 35 E C 2.848 179.441 176.600 -0.011 0.000 0.989 35 E CA 3.470 59.864 56.400 -0.011 0.000 0.800 35 E CB -0.322 29.380 29.700 0.002 0.000 0.746 35 E HN 0.429 8.683 8.360 -0.006 0.103 0.452 36 S N -0.046 115.630 115.700 -0.041 0.000 2.355 36 S HA -0.270 nan 4.470 nan 0.000 0.222 36 S C 1.913 176.392 174.600 -0.200 0.000 1.031 36 S CA 3.566 61.706 58.200 -0.101 0.000 0.993 36 S CB -0.116 62.973 63.200 -0.186 0.000 0.859 36 S HN -0.548 7.740 8.310 -0.037 0.000 0.453 37 A N 1.764 124.470 122.820 -0.191 0.000 1.908 37 A HA -0.253 nan 4.320 nan 0.000 0.218 37 A C 2.238 179.746 177.584 -0.128 0.000 1.181 37 A CA 3.298 55.219 52.037 -0.192 0.000 0.627 37 A CB -0.796 18.119 19.000 -0.142 0.000 0.818 37 A HN -0.273 7.787 8.150 -0.149 0.000 0.445 38 V N -1.553 118.320 119.914 -0.068 0.000 2.427 38 V HA -0.399 nan 4.120 nan 0.000 0.248 38 V C 1.953 178.050 176.094 0.004 0.000 1.051 38 V CA 4.109 66.398 62.300 -0.019 0.000 1.048 38 V CB -1.126 30.699 31.823 0.003 0.000 0.666 38 V HN -0.173 7.977 8.190 -0.066 0.000 0.456 39 A N -0.396 122.437 122.820 0.021 0.000 1.929 39 A HA -0.233 nan 4.320 nan 0.000 0.216 39 A C 2.388 180.036 177.584 0.106 0.000 1.176 39 A CA 3.220 55.334 52.037 0.127 0.000 0.628 39 A CB -0.792 18.348 19.000 0.233 0.000 0.816 39 A HN -0.448 7.611 8.150 -0.006 0.088 0.444 40 I N -1.064 119.395 120.570 -0.184 0.000 2.252 40 I HA -0.459 nan 4.170 nan 0.000 0.245 40 I C 1.480 177.494 176.117 -0.171 0.000 1.102 40 I CA 3.299 64.310 61.300 -0.481 0.000 1.385 40 I CB -0.009 37.578 38.000 -0.689 0.000 1.064 40 I HN 0.231 8.219 8.210 -0.194 0.105 0.414 41 A N -2.049 120.712 122.820 -0.098 0.000 1.930 41 A HA -0.116 nan 4.320 nan 0.000 0.215 41 A C 1.172 178.766 177.584 0.015 0.000 1.176 41 A CA 2.735 54.753 52.037 -0.032 0.000 0.632 41 A CB 0.347 19.330 19.000 -0.030 0.000 0.819 41 A HN -0.149 7.933 8.150 -0.113 0.000 0.445 42 T N -8.352 106.223 114.554 0.036 0.000 2.975 42 T HA 0.275 nan 4.350 nan 0.000 0.261 42 T C 0.887 175.639 174.700 0.086 0.000 0.984 42 T CA -1.037 61.097 62.100 0.057 0.000 0.911 42 T CB 1.341 70.239 68.868 0.050 0.000 1.127 42 T HN -0.067 8.087 8.240 0.032 0.105 0.514 43 G N 2.646 111.523 108.800 0.128 0.000 2.179 43 G HA2 -0.378 nan 3.960 nan 0.000 0.260 43 G HA3 -0.378 nan 3.960 nan 0.000 0.260 43 G C -0.605 174.365 174.900 0.118 0.000 0.977 43 G CA 0.444 45.641 45.100 0.162 0.000 0.641 43 G HN 0.081 8.329 8.290 0.128 0.118 0.533 44 K N 1.085 121.541 120.400 0.095 0.000 2.234 44 K HA 0.078 nan 4.320 nan 0.000 0.282 44 K C -0.891 175.755 176.600 0.076 0.000 1.039 44 K CA -0.696 55.635 56.287 0.073 0.000 0.928 44 K CB 0.800 33.337 32.500 0.062 0.000 1.039 44 K HN -0.431 7.803 8.250 0.088 0.069 0.470 45 M N 3.729 123.368 119.600 0.065 0.000 2.047 45 M HA 0.076 nan 4.480 nan 0.000 0.342 45 M C -0.921 175.405 176.300 0.044 0.000 1.058 45 M CA -1.296 54.041 55.300 0.061 0.000 0.991 45 M CB -0.119 32.516 32.600 0.059 0.000 1.474 45 M HN 0.281 8.605 8.290 0.057 0.000 0.419 46 L N 3.737 124.981 121.223 0.035 0.000 2.304 46 L HA 0.296 nan 4.340 nan 0.000 0.268 46 L C -0.853 176.024 176.870 0.012 0.000 1.010 46 L CA -1.297 53.556 54.840 0.021 0.000 0.813 46 L CB 1.542 43.607 42.059 0.010 0.000 1.315 46 L HN 0.092 8.344 8.230 0.037 0.000 0.445 47 S N 0.739 116.441 115.700 0.003 0.000 2.707 47 S HA 0.195 nan 4.470 nan 0.000 0.312 47 S C -1.310 173.270 174.600 -0.034 0.000 1.116 47 S CA -0.986 57.209 58.200 -0.009 0.000 1.078 47 S CB 0.408 63.613 63.200 0.009 0.000 0.997 47 S HN -0.040 8.275 8.310 0.008 0.000 0.477 48 L N 5.596 126.776 121.223 -0.071 0.000 2.375 48 L HA 0.436 nan 4.340 nan 0.000 0.271 48 L C -0.850 175.926 176.870 -0.158 0.000 1.107 48 L CA -1.670 53.107 54.840 -0.106 0.000 0.806 48 L CB 0.696 42.679 42.059 -0.126 0.000 1.146 48 L HN 0.503 9.027 8.230 -0.075 -0.339 0.447 49 A N 1.882 124.613 122.820 -0.149 0.000 2.444 49 A HA -0.035 nan 4.320 nan 0.000 0.287 49 A C 0.170 177.540 177.584 -0.356 0.000 1.195 49 A CA 0.074 51.992 52.037 -0.199 0.000 0.858 49 A CB -0.065 18.860 19.000 -0.125 0.000 1.117 49 A HN 0.441 8.526 8.150 -0.109 0.000 0.521 50 E N 5.505 125.430 120.200 -0.458 0.000 2.208 50 E HA -0.345 nan 4.350 nan 0.000 0.193 50 E C 1.926 178.243 176.600 -0.472 0.000 0.988 50 E CA 3.489 59.502 56.400 -0.646 0.000 0.828 50 E CB 0.009 28.992 29.700 -1.196 0.000 0.763 50 E HN 0.163 8.415 8.360 -0.427 -0.148 0.478 51 Q N -1.141 118.479 119.800 -0.300 0.000 2.124 51 Q HA -0.356 nan 4.340 nan 0.000 0.202 51 Q C 1.818 177.422 176.000 -0.660 0.000 0.977 51 Q CA 3.261 58.870 55.803 -0.323 0.000 0.850 51 Q CB -0.401 28.218 28.738 -0.199 0.000 0.901 51 Q HN 0.256 8.382 8.270 -0.209 0.018 0.429 52 Q N -0.816 118.404 119.800 -0.967 0.000 2.096 52 Q HA -0.286 nan 4.340 nan 0.000 0.204 52 Q C 2.206 177.932 176.000 -0.457 0.000 0.982 52 Q CA 3.611 58.889 55.803 -0.874 0.000 0.850 52 Q CB -0.518 27.891 28.738 -0.548 0.000 0.901 52 Q HN -0.467 7.292 8.270 -0.837 0.009 0.422 53 L N -2.589 118.358 121.223 -0.460 0.000 2.093 53 L HA -0.297 nan 4.340 nan 0.000 0.208 53 L C 2.389 179.075 176.870 -0.308 0.000 1.085 53 L CA 2.695 57.259 54.840 -0.461 0.000 0.755 53 L CB -0.430 41.285 42.059 -0.574 0.000 0.904 53 L HN -0.734 7.109 8.230 -0.494 0.091 0.435 54 V N -0.082 119.651 119.914 -0.302 0.000 2.343 54 V HA -0.484 nan 4.120 nan 0.000 0.247 54 V C 1.486 177.556 176.094 -0.040 0.000 1.051 54 V CA 3.718 65.956 62.300 -0.103 0.000 1.036 54 V CB -0.757 31.001 31.823 -0.109 0.000 0.654 54 V HN -0.304 7.569 8.190 -0.389 0.084 0.451 55 D N -3.334 117.017 120.400 -0.081 0.000 2.213 55 D HA 0.024 nan 4.640 nan 0.000 0.205 55 D C 1.729 178.045 176.300 0.027 0.000 0.961 55 D CA 2.268 56.278 54.000 0.016 0.000 0.853 55 D CB 0.483 41.358 40.800 0.126 0.000 0.967 55 D HN 0.061 8.331 8.370 -0.167 0.000 0.496 56 c N -2.658 115.901 118.600 -0.068 0.000 3.065 56 c HA 0.287 nan 4.570 nan 0.000 0.285 56 c C -0.561 173.347 174.090 -0.304 0.000 1.257 56 c CA -1.413 54.871 56.329 -0.074 0.000 1.691 56 c CB 0.090 42.637 42.510 0.062 0.000 2.089 56 c HN -0.087 8.055 8.230 -0.148 0.000 0.630 57 A N -0.924 121.586 122.820 -0.517 0.000 2.302 57 A HA 0.312 nan 4.320 nan 0.000 0.285 57 A C -0.790 176.729 177.584 -0.108 0.000 1.105 57 A CA -0.324 51.378 52.037 -0.559 0.000 0.816 57 A CB 0.977 19.594 19.000 -0.638 0.000 1.067 57 A HN -0.525 7.409 8.150 -0.360 0.000 0.489 58 F N -2.978 116.924 119.950 -0.080 0.000 2.999 58 F HA -0.415 nan 4.527 nan 0.000 0.291 58 F C -0.447 175.234 175.800 -0.199 0.000 0.824 58 F CA 0.249 58.194 58.000 -0.091 0.000 1.255 58 F CB -1.792 37.205 39.000 -0.005 0.000 1.333 58 F HN 0.707 9.149 8.300 0.237 0.000 0.502 59 N N -2.372 116.226 118.700 -0.170 0.000 2.741 59 N HA -0.337 nan 4.740 nan 0.000 0.250 59 N C -1.919 173.191 175.510 -0.666 0.000 1.115 59 N CA 0.571 53.442 53.050 -0.299 0.000 0.724 59 N CB -0.783 37.607 38.487 -0.162 0.000 1.090 59 N HN 0.503 8.783 8.380 -0.167 0.000 0.558 60 N N -1.973 116.299 118.700 -0.714 0.000 2.477 60 N HA 0.217 nan 4.740 nan 0.000 0.284 60 N C -0.967 173.926 175.510 -1.028 0.000 1.182 60 N CA -0.262 52.203 53.050 -0.974 0.000 0.949 60 N CB 1.847 39.850 38.487 -0.807 0.000 1.204 60 N HN -0.670 7.417 8.380 -0.447 0.024 0.526 61 H N -1.526 117.346 119.070 -0.330 0.000 2.779 61 H HA 0.217 nan 4.556 nan 0.000 0.230 61 H C 0.102 175.458 175.328 0.045 0.000 1.365 61 H CA -0.973 55.007 56.048 -0.114 0.000 1.086 61 H CB 0.598 30.278 29.762 -0.137 0.000 2.038 61 H HN 0.676 8.517 8.280 -0.732 0.000 0.558 62 G N 1.277 110.236 108.800 0.264 0.000 2.698 62 G HA2 -0.569 nan 3.960 nan 0.000 0.337 62 G HA3 -0.569 nan 3.960 nan 0.000 0.337 62 G C 0.869 175.977 174.900 0.347 0.000 1.286 62 G CA 1.770 47.052 45.100 0.303 0.000 1.000 62 G HN 0.089 8.525 8.290 0.244 0.000 0.547 63 c N 4.237 122.952 118.600 0.191 0.000 2.511 63 c HA -0.130 nan 4.570 nan 0.000 0.277 63 c C 2.044 176.221 174.090 0.144 0.000 1.451 63 c CA 1.113 57.540 56.329 0.163 0.000 1.735 63 c CB -1.618 40.944 42.510 0.085 0.000 1.704 63 c HN 0.081 8.911 8.230 0.126 -0.524 0.571 64 Q N -1.320 118.564 119.800 0.140 0.000 2.319 64 Q HA 0.067 nan 4.340 nan 0.000 0.202 64 Q C -0.120 175.904 176.000 0.041 0.000 0.896 64 Q CA -0.777 55.064 55.803 0.063 0.000 0.942 64 Q CB 0.284 29.029 28.738 0.013 0.000 1.083 64 Q HN 0.241 8.415 8.270 0.177 0.202 0.510 65 G N -2.317 106.535 108.800 0.086 0.000 2.381 65 G HA2 -0.147 nan 3.960 nan 0.000 0.672 65 G HA3 -0.147 nan 3.960 nan 0.000 0.672 65 G C -2.673 171.718 174.900 -0.849 0.000 1.324 65 G CA -0.239 44.761 45.100 -0.166 0.000 0.975 65 G HN -0.558 7.817 8.290 0.248 0.063 0.593 66 G N -2.140 105.932 108.800 -1.214 0.000 2.341 66 G HA2 0.441 nan 3.960 nan 0.000 0.299 66 G HA3 0.441 nan 3.960 nan 0.000 0.299 66 G C -2.356 172.077 174.900 -0.779 0.000 1.274 66 G CA 0.284 44.419 45.100 -1.608 0.000 0.853 66 G HN -0.240 7.627 8.290 -0.704 0.000 0.493 67 L N -1.017 119.887 121.223 -0.531 0.000 2.455 67 L HA 0.579 nan 4.340 nan 0.000 0.264 67 L C -1.990 174.824 176.870 -0.093 0.000 0.968 67 L CA -3.538 51.193 54.840 -0.182 0.000 0.827 67 L CB 3.701 45.673 42.059 -0.144 0.000 1.317 67 L HN -0.140 7.923 8.230 -0.650 -0.223 0.407 68 P HA -0.171 nan 4.420 nan 0.000 0.215 68 P C 1.160 178.145 177.300 -0.526 0.000 1.153 68 P CA 2.837 65.723 63.100 -0.357 0.000 0.853 68 P CB 0.206 31.748 31.700 -0.263 0.000 0.788 69 S N -1.990 113.658 115.700 -0.086 0.000 2.370 69 S HA -0.479 nan 4.470 nan 0.000 0.226 69 S C 2.130 176.772 174.600 0.069 0.000 1.033 69 S CA 3.578 61.867 58.200 0.148 0.000 1.011 69 S CB -1.003 62.281 63.200 0.141 0.000 0.852 69 S HN 0.252 8.555 8.310 -0.012 0.000 0.457 70 Q N 3.001 122.799 119.800 -0.005 0.000 2.084 70 Q HA -0.257 nan 4.340 nan 0.000 0.202 70 Q C 2.376 178.365 176.000 -0.018 0.000 0.978 70 Q CA 2.862 58.689 55.803 0.041 0.000 0.844 70 Q CB -0.430 28.298 28.738 -0.016 0.000 0.898 70 Q HN -0.062 8.183 8.270 -0.042 0.000 0.426 71 A N -0.164 122.598 122.820 -0.095 0.000 1.969 71 A HA -0.193 nan 4.320 nan 0.000 0.218 71 A C 2.162 179.688 177.584 -0.097 0.000 1.169 71 A CA 2.907 54.900 52.037 -0.074 0.000 0.635 71 A CB -0.835 18.136 19.000 -0.049 0.000 0.810 71 A HN -0.298 7.676 8.150 -0.146 0.088 0.445 72 F N -1.742 118.196 119.950 -0.021 0.000 2.146 72 F HA -0.302 nan 4.527 nan 0.000 0.298 72 F C 2.349 178.068 175.800 -0.134 0.000 1.096 72 F CA 2.486 60.441 58.000 -0.075 0.000 1.275 72 F CB -0.770 38.189 39.000 -0.068 0.000 1.008 72 F HN 0.204 8.208 8.300 -0.304 0.113 0.480 73 E N -0.820 119.424 120.200 0.073 0.000 2.077 73 E HA -0.413 nan 4.350 nan 0.000 0.193 73 E C 2.178 178.568 176.600 -0.351 0.000 0.989 73 E CA 2.967 59.374 56.400 0.012 0.000 0.800 73 E CB -0.563 29.288 29.700 0.252 0.000 0.746 73 E HN -0.093 8.343 8.360 0.126 0.000 0.452 74 Y N 1.157 120.917 120.300 -0.900 0.000 2.097 74 Y HA -0.426 nan 4.550 nan 0.000 0.282 74 Y C 1.756 177.363 175.900 -0.488 0.000 1.152 74 Y CA 3.612 60.978 58.100 -1.223 0.000 1.136 74 Y CB -0.132 37.797 38.460 -0.885 0.000 0.975 74 Y HN -0.135 7.813 8.280 -0.448 0.063 0.498 75 I N -1.999 118.261 120.570 -0.517 0.000 2.194 75 I HA -0.681 nan 4.170 nan 0.000 0.246 75 I C 2.039 177.918 176.117 -0.397 0.000 1.093 75 I CA 3.877 64.879 61.300 -0.496 0.000 1.355 75 I CB -0.513 37.379 38.000 -0.179 0.000 1.046 75 I HN -0.335 7.786 8.210 -0.149 0.000 0.413 76 R N 0.741 121.058 120.500 -0.306 0.000 2.082 76 R HA -0.410 nan 4.340 nan 0.000 0.234 76 R C 2.088 178.166 176.300 -0.371 0.000 1.136 76 R CA 3.664 59.573 56.100 -0.318 0.000 0.935 76 R CB 0.066 30.136 30.300 -0.383 0.000 0.842 76 R HN -0.370 7.665 8.270 -0.258 0.080 0.430 77 Y N -3.514 116.686 120.300 -0.166 0.000 2.715 77 Y HA -0.141 nan 4.550 nan 0.000 0.368 77 Y C 0.189 176.022 175.900 -0.111 0.000 1.125 77 Y CA 1.021 59.085 58.100 -0.059 0.000 1.447 77 Y CB -1.261 37.269 38.460 0.117 0.000 1.438 77 Y HN -0.405 7.728 8.280 -0.246 0.000 0.472 78 K N -0.828 119.517 120.400 -0.092 0.000 3.506 78 K HA 0.161 nan 4.320 nan 0.000 0.154 78 K C -1.815 174.900 176.600 0.192 0.000 0.966 78 K CA -0.335 56.014 56.287 0.104 0.000 0.896 78 K CB 0.530 33.132 32.500 0.170 0.000 0.679 78 K HN 0.076 8.116 8.250 -0.159 0.116 0.422 79 G N -3.273 105.453 108.800 -0.124 0.000 2.334 79 G HA2 -0.099 nan 3.960 nan 0.000 0.566 79 G HA3 -0.099 nan 3.960 nan 0.000 0.566 79 G C -2.663 171.962 174.900 -0.459 0.000 1.413 79 G CA -0.086 44.795 45.100 -0.365 0.000 0.993 79 G HN -0.482 7.650 8.290 -0.264 0.000 0.642 80 I N 0.549 120.878 120.570 -0.401 0.000 2.619 80 I HA 0.617 nan 4.170 nan 0.000 0.292 80 I C -1.719 174.325 176.117 -0.121 0.000 1.100 80 I CA -2.279 58.869 61.300 -0.253 0.000 1.043 80 I CB 3.181 41.045 38.000 -0.227 0.000 1.239 80 I HN 0.059 7.942 8.210 -0.545 0.000 0.420 81 M N 6.031 125.660 119.600 0.048 0.000 2.197 81 M HA 0.485 nan 4.480 nan 0.000 0.305 81 M C -0.099 176.223 176.300 0.036 0.000 1.162 81 M CA -0.371 54.993 55.300 0.107 0.000 1.099 81 M CB 1.319 34.077 32.600 0.263 0.000 1.430 81 M HN 0.682 9.393 8.290 0.083 -0.371 0.481 82 G N -2.223 106.604 108.800 0.045 0.000 2.537 82 G HA2 0.046 nan 3.960 nan 0.000 0.273 82 G HA3 0.046 nan 3.960 nan 0.000 0.273 82 G C 0.148 175.076 174.900 0.047 0.000 1.189 82 G CA -0.827 44.288 45.100 0.023 0.000 0.881 82 G HN -0.068 8.259 8.290 0.061 0.000 0.535 83 E N 1.245 121.459 120.200 0.023 0.000 2.209 83 E HA -0.346 nan 4.350 nan 0.000 0.196 83 E C 0.326 176.971 176.600 0.075 0.000 0.993 83 E CA 3.046 59.470 56.400 0.040 0.000 0.819 83 E CB 0.077 29.790 29.700 0.021 0.000 0.745 83 E HN 0.479 8.727 8.360 0.002 0.114 0.477 84 D N -5.904 114.534 120.400 0.063 0.000 2.347 84 D HA -0.118 nan 4.640 nan 0.000 0.215 84 D C 0.675 177.015 176.300 0.066 0.000 0.976 84 D CA 1.285 55.322 54.000 0.061 0.000 0.884 84 D CB -0.375 40.453 40.800 0.046 0.000 0.915 84 D HN 0.199 8.571 8.370 0.052 0.029 0.526 85 T N -6.207 108.400 114.554 0.088 0.000 2.971 85 T HA 0.047 nan 4.350 nan 0.000 0.252 85 T C -0.462 174.309 174.700 0.117 0.000 1.022 85 T CA 0.095 62.243 62.100 0.081 0.000 0.980 85 T CB 1.496 70.408 68.868 0.072 0.000 1.044 85 T HN -0.468 7.662 8.240 0.100 0.170 0.501 86 Y N 3.361 123.681 120.300 0.034 0.000 2.563 86 Y HA 0.431 nan 4.550 nan 0.000 0.351 86 Y C -3.167 172.753 175.900 0.034 0.000 1.087 86 Y CA -3.999 54.123 58.100 0.037 0.000 1.272 86 Y CB 0.888 39.378 38.460 0.050 0.000 1.095 86 Y HN -0.582 7.838 8.280 0.234 0.000 0.620 87 P HA -0.097 nan 4.420 nan 0.000 0.268 87 P C -1.785 175.637 177.300 0.203 0.000 1.205 87 P CA -0.386 62.829 63.100 0.191 0.000 0.771 87 P CB 0.563 32.338 31.700 0.125 0.000 0.858 88 Y N 4.140 124.469 120.300 0.049 0.000 2.496 88 Y HA -0.194 nan 4.550 nan 0.000 0.334 88 Y C -0.519 175.412 175.900 0.051 0.000 1.080 88 Y CA 0.363 58.477 58.100 0.024 0.000 1.355 88 Y CB 0.120 38.607 38.460 0.045 0.000 1.193 88 Y HN -0.032 8.407 8.280 0.266 0.000 0.523 89 K N 6.665 126.807 120.400 -0.429 0.000 2.313 89 K HA 0.155 nan 4.320 nan 0.000 0.197 89 K C 0.819 177.087 176.600 -0.554 0.000 1.061 89 K CA -0.312 55.776 56.287 -0.332 0.000 0.980 89 K CB 1.162 33.560 32.500 -0.171 0.000 0.888 89 K HN 0.772 9.127 8.250 -0.437 -0.367 0.502 90 G N -0.776 107.372 108.800 -1.086 0.000 2.137 90 G HA2 -0.251 nan 3.960 nan 0.000 0.237 90 G HA3 -0.251 nan 3.960 nan 0.000 0.237 90 G C -1.752 172.977 174.900 -0.284 0.000 1.002 90 G CA 0.280 44.898 45.100 -0.803 0.000 0.702 90 G HN -0.047 7.736 8.290 -1.346 -0.300 0.515 91 Q N -3.416 116.239 119.800 -0.242 0.000 2.418 91 Q HA 0.254 nan 4.340 nan 0.000 0.282 91 Q C -1.726 174.216 176.000 -0.096 0.000 1.044 91 Q CA -2.120 53.612 55.803 -0.117 0.000 0.813 91 Q CB 3.017 31.697 28.738 -0.097 0.000 1.428 91 Q HN -0.965 7.095 8.270 -0.303 0.028 0.402 92 D N 1.422 121.789 120.400 -0.056 0.000 2.493 92 D HA -0.089 nan 4.640 nan 0.000 0.240 92 D C -1.023 175.220 176.300 -0.095 0.000 1.142 92 D CA 1.717 55.689 54.000 -0.047 0.000 0.872 92 D CB 0.112 40.900 40.800 -0.021 0.000 1.173 92 D HN 0.073 8.419 8.370 -0.039 0.000 0.467 93 D N 1.365 121.709 120.400 -0.093 0.000 2.867 93 D HA 0.189 nan 4.640 nan 0.000 0.308 93 D C -1.357 174.859 176.300 -0.140 0.000 1.202 93 D CA -1.498 52.402 54.000 -0.168 0.000 1.035 93 D CB 3.065 43.833 40.800 -0.054 0.000 1.427 93 D HN -0.258 8.187 8.370 -0.048 -0.103 0.570 94 H N -0.803 118.308 119.070 0.070 0.000 2.473 94 H HA 0.202 nan 4.556 nan 0.000 0.327 94 H C -0.359 175.045 175.328 0.127 0.000 1.105 94 H CA -0.943 55.152 56.048 0.077 0.000 1.280 94 H CB 1.198 30.990 29.762 0.051 0.000 1.450 94 H HN 0.117 8.350 8.280 -0.078 0.000 0.492 95 c N 3.780 122.545 118.600 0.276 0.000 2.633 95 c HA -0.167 nan 4.570 nan 0.000 0.415 95 c C 0.048 174.290 174.090 0.253 0.000 1.393 95 c CA 0.351 56.859 56.329 0.298 0.000 1.700 95 c CB -0.876 41.790 42.510 0.260 0.000 2.541 95 c HN 0.698 9.085 8.230 0.261 0.000 0.603 96 K N 8.813 129.365 120.400 0.254 0.000 2.758 96 K HA 0.156 nan 4.320 nan 0.000 0.208 96 K C -1.188 175.438 176.600 0.044 0.000 1.091 96 K CA -1.439 54.835 56.287 -0.022 0.000 1.059 96 K CB 0.360 32.635 32.500 -0.375 0.000 0.801 96 K HN 0.128 8.684 8.250 0.511 0.000 0.470 97 F N 1.154 121.211 119.950 0.178 0.000 2.578 97 F HA -0.201 nan 4.527 nan 0.000 0.376 97 F C -0.400 175.452 175.800 0.087 0.000 1.085 97 F CA 0.293 58.412 58.000 0.199 0.000 1.260 97 F CB 0.423 39.561 39.000 0.231 0.000 1.095 97 F HN -0.833 7.709 8.300 0.498 0.057 0.573 98 Q N 9.434 128.879 119.800 -0.592 0.000 2.363 98 Q HA 0.396 nan 4.340 nan 0.000 0.265 98 Q C -2.148 173.300 176.000 -0.920 0.000 1.032 98 Q CA -2.701 52.721 55.803 -0.635 0.000 0.746 98 Q CB 1.271 29.855 28.738 -0.257 0.000 1.237 98 Q HN 0.026 8.204 8.270 -0.154 0.000 0.475 103 A N 0.798 123.718 122.820 0.167 0.000 2.511 103 A HA -0.055 nan 4.320 nan 0.000 0.242 103 A C 0.402 177.963 177.584 -0.038 0.000 1.069 103 A CA 1.228 53.318 52.037 0.088 0.000 0.763 103 A CB 0.618 19.704 19.000 0.144 0.000 1.001 103 A HN -0.454 7.803 8.150 0.178 0.000 0.498 104 I N -1.888 118.554 120.570 -0.213 0.000 4.456 104 I HA 0.364 nan 4.170 nan 0.000 0.329 104 I C -0.517 175.457 176.117 -0.238 0.000 1.313 104 I CA -0.285 60.950 61.300 -0.109 0.000 1.205 104 I CB 1.361 39.351 38.000 -0.017 0.000 1.179 104 I HN 0.659 8.733 8.210 -0.226 0.000 0.419 105 A N -0.069 122.393 122.820 -0.595 0.000 2.414 105 A HA 0.492 nan 4.320 nan 0.000 0.306 105 A C -2.424 174.671 177.584 -0.815 0.000 1.054 105 A CA -0.482 51.296 52.037 -0.431 0.000 0.724 105 A CB 3.102 21.981 19.000 -0.201 0.000 1.267 105 A HN -0.689 7.051 8.150 -0.684 0.000 0.418 106 F N -0.186 119.740 119.950 -0.041 0.000 2.588 106 F HA 0.261 nan 4.527 nan 0.000 0.314 106 F C -1.004 174.744 175.800 -0.087 0.000 1.069 106 F CA -1.538 56.422 58.000 -0.067 0.000 0.931 106 F CB 3.839 42.805 39.000 -0.056 0.000 1.260 106 F HN 0.406 8.815 8.300 0.181 0.000 0.465 107 V N 1.957 121.898 119.914 0.045 0.000 2.459 107 V HA 0.281 nan 4.120 nan 0.000 0.295 107 V C -1.216 174.834 176.094 -0.073 0.000 1.029 107 V CA -1.506 60.767 62.300 -0.045 0.000 0.874 107 V CB 0.787 32.562 31.823 -0.080 0.000 0.985 107 V HN 0.358 8.565 8.190 0.029 0.000 0.438 108 K N 4.533 124.879 120.400 -0.091 0.000 2.078 108 K HA 0.036 nan 4.320 nan 0.000 0.203 108 K C -0.782 175.733 176.600 -0.142 0.000 1.043 108 K CA 1.932 58.155 56.287 -0.107 0.000 0.960 108 K CB 1.565 34.012 32.500 -0.088 0.000 0.761 108 K HN 0.473 8.668 8.250 -0.092 0.000 0.448 109 D N -3.835 116.470 120.400 -0.158 0.000 2.610 109 D HA 0.276 nan 4.640 nan 0.000 0.271 109 D C -2.368 173.795 176.300 -0.228 0.000 1.174 109 D CA -0.407 53.490 54.000 -0.172 0.000 0.949 109 D CB 4.443 45.147 40.800 -0.161 0.000 1.430 109 D HN -0.558 7.715 8.370 -0.161 0.000 0.467 110 V N -5.176 114.607 119.914 -0.219 0.000 2.638 110 V HA 0.837 nan 4.120 nan 0.000 0.306 110 V C -1.897 174.002 176.094 -0.326 0.000 1.052 110 V CA -2.752 59.374 62.300 -0.290 0.000 0.885 110 V CB 2.958 34.725 31.823 -0.094 0.000 0.999 110 V HN 0.226 8.317 8.190 -0.164 0.000 0.424 111 A N 7.942 130.418 122.820 -0.573 0.000 2.260 111 A HA 0.456 nan 4.320 nan 0.000 0.314 111 A C -1.683 175.685 177.584 -0.360 0.000 1.257 111 A CA -1.258 50.433 52.037 -0.575 0.000 0.871 111 A CB 1.595 19.940 19.000 -1.091 0.000 1.166 111 A HN 0.726 8.401 8.150 -0.792 0.000 0.522 112 N N 3.525 122.132 118.700 -0.155 0.000 2.437 112 N HA 0.249 nan 4.740 nan 0.000 0.259 112 N C -0.886 174.624 175.510 -0.000 0.000 0.983 112 N CA -0.787 52.242 53.050 -0.035 0.000 0.937 112 N CB 1.153 39.638 38.487 -0.002 0.000 1.122 112 N HN 0.274 8.569 8.380 -0.141 0.000 0.499 113 I N 5.148 125.749 120.570 0.051 0.000 2.648 113 I HA -0.102 nan 4.170 nan 0.000 0.284 113 I C 0.511 176.659 176.117 0.051 0.000 1.153 113 I CA -0.367 60.976 61.300 0.071 0.000 1.426 113 I CB 0.679 38.738 38.000 0.097 0.000 1.381 113 I HN -0.196 8.059 8.210 0.075 0.000 0.571 114 T N 9.369 123.951 114.554 0.046 0.000 2.905 114 T HA -0.144 nan 4.350 nan 0.000 0.299 114 T C 0.367 175.092 174.700 0.040 0.000 1.024 114 T CA 0.741 62.864 62.100 0.039 0.000 1.151 114 T CB 0.373 69.264 68.868 0.038 0.000 0.987 114 T HN 0.226 8.497 8.240 0.051 0.000 0.535 115 M N 4.419 124.041 119.600 0.037 0.000 2.336 115 M HA -0.520 nan 4.480 nan 0.000 0.371 115 M C -0.626 175.697 176.300 0.038 0.000 1.542 115 M CA 2.236 57.559 55.300 0.038 0.000 0.959 115 M CB -0.194 32.426 32.600 0.034 0.000 2.033 115 M HN 0.130 8.440 8.290 0.033 0.000 0.472 116 N N 1.029 119.753 118.700 0.039 0.000 2.850 116 N HA -0.386 nan 4.740 nan 0.000 0.249 116 N C -1.072 174.462 175.510 0.039 0.000 1.060 116 N CA 1.630 54.703 53.050 0.039 0.000 0.825 116 N CB -1.521 36.989 38.487 0.039 0.000 1.132 116 N HN 0.787 9.115 8.380 0.041 0.076 0.564 117 D N 0.191 120.616 120.400 0.040 0.000 2.524 117 D HA 0.223 nan 4.640 nan 0.000 0.222 117 D C -0.458 175.872 176.300 0.050 0.000 1.142 117 D CA -1.469 52.558 54.000 0.045 0.000 0.973 117 D CB -0.193 40.636 40.800 0.048 0.000 1.025 117 D HN -0.053 8.293 8.370 0.040 0.048 0.519 118 E N 4.673 124.907 120.200 0.057 0.000 2.150 118 E HA -0.379 nan 4.350 nan 0.000 0.193 118 E C 1.429 178.084 176.600 0.092 0.000 0.985 118 E CA 3.210 59.667 56.400 0.095 0.000 0.814 118 E CB 0.263 30.035 29.700 0.121 0.000 0.752 118 E HN -0.206 8.185 8.360 0.053 0.000 0.466 119 E N -1.059 119.168 120.200 0.045 0.000 2.051 119 E HA -0.305 nan 4.350 nan 0.000 0.192 119 E C 2.104 178.704 176.600 0.000 0.000 0.991 119 E CA 2.719 59.127 56.400 0.014 0.000 0.799 119 E CB -0.225 29.501 29.700 0.044 0.000 0.748 119 E HN -0.255 8.206 8.360 0.044 -0.074 0.449 120 A N -1.082 121.760 122.820 0.036 0.000 1.978 120 A HA -0.253 nan 4.320 nan 0.000 0.220 120 A C 1.994 179.601 177.584 0.038 0.000 1.170 120 A CA 2.883 54.945 52.037 0.041 0.000 0.636 120 A CB -0.774 18.268 19.000 0.070 0.000 0.810 120 A HN -0.571 7.845 8.150 0.050 -0.236 0.448 121 M N -0.917 118.721 119.600 0.064 0.000 2.175 121 M HA -0.346 nan 4.480 nan 0.000 0.264 121 M C 1.893 178.289 176.300 0.159 0.000 1.063 121 M CA 3.684 59.038 55.300 0.089 0.000 1.119 121 M CB 0.223 32.847 32.600 0.040 0.000 1.377 121 M HN -0.559 7.663 8.290 0.068 0.109 0.415 122 V N -0.216 119.761 119.914 0.106 0.000 2.343 122 V HA -0.545 nan 4.120 nan 0.000 0.247 122 V C 1.725 177.634 176.094 -0.309 0.000 1.051 122 V CA 4.420 66.623 62.300 -0.162 0.000 1.036 122 V CB -1.298 30.245 31.823 -0.467 0.000 0.654 122 V HN 0.057 8.191 8.190 0.068 0.097 0.451 123 E N -0.572 119.368 120.200 -0.434 0.000 2.077 123 E HA -0.411 nan 4.350 nan 0.000 0.193 123 E C 1.920 178.396 176.600 -0.207 0.000 0.989 123 E CA 3.474 59.466 56.400 -0.681 0.000 0.800 123 E CB -0.102 29.213 29.700 -0.642 0.000 0.746 123 E HN -0.015 8.077 8.360 -0.310 0.081 0.452 124 A N -0.283 122.532 122.820 -0.009 0.000 1.908 124 A HA -0.196 nan 4.320 nan 0.000 0.218 124 A C 2.276 179.888 177.584 0.048 0.000 1.181 124 A CA 3.139 55.211 52.037 0.058 0.000 0.627 124 A CB -0.350 18.584 19.000 -0.111 0.000 0.818 124 A HN -0.250 7.889 8.150 -0.019 0.000 0.445 125 V N -0.775 119.218 119.914 0.133 0.000 3.535 125 V HA -0.284 nan 4.120 nan 0.000 0.276 125 V C 1.522 177.834 176.094 0.363 0.000 1.227 125 V CA 0.990 63.504 62.300 0.356 0.000 1.209 125 V CB -2.683 29.442 31.823 0.503 0.000 0.969 125 V HN -0.353 7.902 8.190 0.108 0.000 0.469 126 L N -1.116 120.023 121.223 -0.140 0.000 2.425 126 L HA -0.650 nan 4.340 nan 0.000 0.222 126 L C 1.439 178.138 176.870 -0.285 0.000 1.106 126 L CA 3.017 57.647 54.840 -0.350 0.000 0.844 126 L CB -1.194 40.390 42.059 -0.792 0.000 0.907 126 L HN 0.471 8.506 8.230 -0.150 0.105 0.452 127 Y N -6.535 113.833 120.300 0.112 0.000 2.569 127 Y HA -0.005 nan 4.550 nan 0.000 0.278 127 Y C 0.466 176.272 175.900 -0.156 0.000 1.130 127 Y CA 0.233 58.328 58.100 -0.007 0.000 1.280 127 Y CB 1.164 39.500 38.460 -0.206 0.000 1.379 127 Y HN -0.287 7.907 8.280 0.035 0.107 0.508 128 N N -3.692 114.933 118.700 -0.125 0.000 2.961 128 N HA 0.341 nan 4.740 nan 0.000 0.245 128 N C -2.717 172.607 175.510 -0.310 0.000 1.404 128 N CA -1.882 50.878 53.050 -0.483 0.000 0.880 128 N CB 2.512 40.780 38.487 -0.365 0.000 1.461 128 N HN -0.551 7.789 8.380 -0.068 0.000 0.510 129 P HA 0.000 nan 4.420 nan 0.000 0.271 129 P C -1.569 175.735 177.300 0.006 0.000 1.218 129 P CA -0.169 62.896 63.100 -0.059 0.000 0.780 129 P CB 0.572 32.229 31.700 -0.072 0.000 0.901 130 V N 3.487 123.458 119.914 0.094 0.000 2.435 130 V HA 0.228 nan 4.120 nan 0.000 0.290 130 V C -0.468 175.749 176.094 0.207 0.000 1.030 130 V CA -1.385 60.997 62.300 0.136 0.000 0.881 130 V CB 2.355 34.231 31.823 0.089 0.000 0.983 130 V HN 0.303 8.576 8.190 0.138 0.000 0.445 131 S N 7.066 122.913 115.700 0.245 0.000 2.545 131 S HA 0.647 nan 4.470 nan 0.000 0.275 131 S C -1.632 173.119 174.600 0.251 0.000 1.299 131 S CA 0.604 58.923 58.200 0.199 0.000 1.048 131 S CB 0.317 63.666 63.200 0.248 0.000 0.938 131 S HN 0.284 8.767 8.310 0.288 0.000 0.496 132 F N 0.079 120.035 119.950 0.010 0.000 2.662 132 F HA 0.530 nan 4.527 nan 0.000 0.312 132 F C -3.014 172.822 175.800 0.061 0.000 1.113 132 F CA -1.927 56.073 58.000 -0.001 0.000 0.951 132 F CB 3.429 42.366 39.000 -0.105 0.000 1.344 132 F HN 0.092 8.268 8.300 -0.206 0.000 0.462 133 A N -1.371 121.617 122.820 0.280 0.000 2.374 133 A HA 0.957 nan 4.320 nan 0.000 0.317 133 A C -2.256 175.583 177.584 0.424 0.000 1.094 133 A CA -1.197 50.964 52.037 0.207 0.000 0.765 133 A CB 2.612 21.668 19.000 0.094 0.000 1.268 133 A HN -0.064 8.300 8.150 0.356 0.000 0.438 134 F N -1.504 118.483 119.950 0.062 0.000 2.662 134 F HA 0.606 nan 4.527 nan 0.000 0.312 134 F C -2.603 173.194 175.800 -0.005 0.000 1.113 134 F CA -2.468 55.576 58.000 0.073 0.000 0.951 134 F CB 2.793 41.883 39.000 0.150 0.000 1.344 134 F HN 0.459 8.896 8.300 0.228 0.000 0.462 135 E N 0.926 121.042 120.200 -0.141 0.000 2.223 135 E HA 0.090 nan 4.350 nan 0.000 0.282 135 E C -0.985 175.345 176.600 -0.449 0.000 1.046 135 E CA -0.573 55.685 56.400 -0.237 0.000 0.857 135 E CB 1.261 30.940 29.700 -0.035 0.000 1.055 135 E HN -0.063 8.378 8.360 0.136 0.000 0.409 139 N N 1.103 119.879 118.700 0.128 0.000 2.309 139 N HA -0.175 nan 4.740 nan 0.000 0.182 139 N C 0.942 176.552 175.510 0.167 0.000 1.018 139 N CA 2.000 55.123 53.050 0.121 0.000 0.876 139 N CB -0.070 38.471 38.487 0.089 0.000 0.972 139 N HN 0.245 8.693 8.380 0.114 0.000 0.434 140 D N -0.732 119.804 120.400 0.227 0.000 2.104 140 D HA -0.269 nan 4.640 nan 0.000 0.194 140 D C 2.198 178.738 176.300 0.399 0.000 0.994 140 D CA 2.842 57.029 54.000 0.312 0.000 0.830 140 D CB -0.047 40.984 40.800 0.384 0.000 0.959 140 D HN -0.129 8.343 8.370 0.215 0.027 0.452 141 F N 0.367 120.428 119.950 0.185 0.000 2.234 141 F HA -0.175 nan 4.527 nan 0.000 0.299 141 F C 1.669 177.522 175.800 0.087 0.000 1.087 141 F CA 2.649 60.604 58.000 -0.074 0.000 1.340 141 F CB 0.523 39.294 39.000 -0.381 0.000 1.031 141 F HN -0.861 7.704 8.300 0.442 0.000 0.500 142 L N -3.262 118.053 121.223 0.152 0.000 2.456 142 L HA -0.272 nan 4.340 nan 0.000 0.224 142 L C 0.796 177.697 176.870 0.051 0.000 1.148 142 L CA 1.873 56.761 54.840 0.080 0.000 0.825 142 L CB -0.607 41.492 42.059 0.066 0.000 0.937 142 L HN -0.692 7.570 8.230 0.214 0.097 0.450 143 M N -5.328 114.310 119.600 0.062 0.000 2.441 143 M HA -0.087 nan 4.480 nan 0.000 0.244 143 M C -0.096 176.207 176.300 0.004 0.000 1.122 143 M CA 0.084 55.407 55.300 0.039 0.000 1.041 143 M CB 0.834 33.471 32.600 0.062 0.000 1.438 143 M HN -0.988 7.291 8.290 0.099 0.070 0.484 144 Y N 1.838 122.039 120.300 -0.164 0.000 2.810 144 Y HA -0.374 nan 4.550 nan 0.000 0.332 144 Y C -0.846 174.850 175.900 -0.340 0.000 1.243 144 Y CA 1.987 59.936 58.100 -0.252 0.000 1.537 144 Y CB 0.930 39.079 38.460 -0.518 0.000 1.265 144 Y HN -0.696 7.406 8.280 0.025 0.193 0.572 145 R N 4.861 124.805 120.500 -0.927 0.000 2.302 145 R HA 0.077 nan 4.340 nan 0.000 0.187 145 R C -1.745 174.006 176.300 -0.914 0.000 0.904 145 R CA 0.306 55.967 56.100 -0.733 0.000 1.105 145 R CB 2.086 32.135 30.300 -0.420 0.000 1.239 145 R HN 0.329 7.954 8.270 -1.074 0.000 0.620 146 K N -4.909 114.824 120.400 -1.112 0.000 2.711 146 K HA 0.045 nan 4.320 nan 0.000 0.294 146 K C -1.667 174.692 176.600 -0.402 0.000 1.037 146 K CA -0.740 55.158 56.287 -0.649 0.000 0.858 146 K CB 2.058 34.385 32.500 -0.288 0.000 1.521 146 K HN -0.739 6.860 8.250 -1.085 0.000 0.386 147 G N -1.092 107.680 108.800 -0.047 0.000 2.610 147 G HA2 -0.281 nan 3.960 nan 0.000 0.304 147 G HA3 -0.281 nan 3.960 nan 0.000 0.304 147 G C -2.014 173.036 174.900 0.250 0.000 1.309 147 G CA -0.416 44.717 45.100 0.054 0.000 0.906 147 G HN -0.159 8.126 8.290 -0.007 0.000 0.521 148 I N 1.789 122.467 120.570 0.181 0.000 2.291 148 I HA 0.065 nan 4.170 nan 0.000 0.292 148 I C -0.547 175.783 176.117 0.355 0.000 1.064 148 I CA -1.167 60.279 61.300 0.243 0.000 1.269 148 I CB 0.180 38.267 38.000 0.145 0.000 1.418 148 I HN -0.030 8.245 8.210 0.109 0.000 0.485 149 Y N 10.550 131.094 120.300 0.406 0.000 2.544 149 Y HA -0.158 nan 4.550 nan 0.000 0.330 149 Y C -1.810 174.279 175.900 0.314 0.000 1.136 149 Y CA 1.151 59.499 58.100 0.412 0.000 1.417 149 Y CB 0.718 39.474 38.460 0.493 0.000 1.229 149 Y HN 0.406 8.962 8.280 0.645 0.111 0.532 150 S N 8.131 123.570 115.700 -0.435 0.000 2.575 150 S HA 0.418 nan 4.470 nan 0.000 0.278 150 S C -1.837 172.463 174.600 -0.501 0.000 1.139 150 S CA -0.560 57.454 58.200 -0.310 0.000 0.954 150 S CB 2.623 65.779 63.200 -0.074 0.000 1.054 150 S HN 0.132 8.168 8.310 -0.455 0.000 0.483 151 S N 4.027 119.534 115.700 -0.323 0.000 2.588 151 S HA 0.416 nan 4.470 nan 0.000 0.275 151 S C -0.368 174.233 174.600 0.002 0.000 1.130 151 S CA -0.994 57.115 58.200 -0.152 0.000 0.855 151 S CB 1.023 64.197 63.200 -0.043 0.000 1.116 151 S HN 0.030 8.236 8.310 -0.173 0.000 0.472 152 T N -1.633 112.942 114.554 0.035 0.000 3.010 152 T HA 0.460 nan 4.350 nan 0.000 0.257 152 T C 1.463 176.205 174.700 0.071 0.000 1.020 152 T CA -0.766 61.364 62.100 0.051 0.000 0.938 152 T CB 0.415 69.306 68.868 0.038 0.000 1.049 152 T HN 0.434 8.696 8.240 0.037 0.000 0.522 153 S N 2.756 118.513 115.700 0.095 0.000 2.425 153 S HA 0.071 nan 4.470 nan 0.000 0.225 153 S C 1.215 175.881 174.600 0.109 0.000 1.024 153 S CA 0.799 59.060 58.200 0.102 0.000 0.951 153 S CB 1.168 64.439 63.200 0.119 0.000 0.796 153 S HN -0.033 8.290 8.310 0.106 0.051 0.498 154 c N 2.480 121.166 118.600 0.142 0.000 2.580 154 c HA 0.255 nan 4.570 nan 0.000 0.371 154 c C 1.505 175.660 174.090 0.109 0.000 1.308 154 c CA -0.739 55.672 56.329 0.136 0.000 2.428 154 c CB 0.877 43.506 42.510 0.198 0.000 2.529 154 c HN -0.531 7.798 8.230 0.166 0.000 0.657 155 D N -0.046 120.361 120.400 0.012 0.000 3.770 155 D HA -0.380 nan 4.640 nan 0.000 0.176 155 D C 1.179 177.478 176.300 -0.001 0.000 1.485 155 D CA 2.318 56.318 54.000 0.000 0.000 0.802 155 D CB -0.771 40.029 40.800 -0.000 0.000 0.815 155 D HN 0.535 8.914 8.370 0.016 0.000 0.424 156 K N -2.842 117.563 120.400 0.009 0.000 2.370 156 K HA 0.146 nan 4.320 nan 0.000 0.194 156 K C -1.256 175.342 176.600 -0.004 0.000 1.070 156 K CA -0.628 55.663 56.287 0.007 0.000 0.998 156 K CB 0.211 32.724 32.500 0.022 0.000 0.911 156 K HN 0.228 8.489 8.250 0.018 0.000 0.533 157 V N -2.094 117.823 119.914 0.006 0.000 2.673 157 V HA -0.071 nan 4.120 nan 0.000 0.303 157 V C 0.137 176.205 176.094 -0.044 0.000 1.046 157 V CA -0.197 62.100 62.300 -0.005 0.000 1.126 157 V CB -0.526 31.324 31.823 0.044 0.000 0.934 157 V HN -0.569 7.631 8.190 0.017 0.000 0.487 158 N N 2.807 121.460 118.700 -0.078 0.000 2.036 158 N HA 0.069 nan 4.740 nan 0.000 0.228 158 N C -0.585 174.799 175.510 -0.210 0.000 1.368 158 N CA 0.191 53.185 53.050 -0.094 0.000 0.846 158 N CB 2.300 40.761 38.487 -0.043 0.000 1.145 158 N HN 0.154 8.341 8.380 -0.124 0.119 0.502 159 H N -1.698 117.175 119.070 -0.327 0.000 2.806 159 H HA 0.223 nan 4.556 nan 0.000 0.367 159 H C -2.053 173.143 175.328 -0.219 0.000 1.136 159 H CA -0.927 54.917 56.048 -0.340 0.000 1.178 159 H CB 3.253 32.667 29.762 -0.579 0.000 1.718 159 H HN -0.502 7.686 8.280 -0.154 0.000 0.540 160 A N 3.010 125.782 122.820 -0.081 0.000 2.304 160 A HA 0.863 nan 4.320 nan 0.000 0.323 160 A C -1.569 175.896 177.584 -0.198 0.000 1.195 160 A CA -1.051 50.925 52.037 -0.102 0.000 0.826 160 A CB 1.435 20.423 19.000 -0.019 0.000 1.184 160 A HN -0.083 8.001 8.150 -0.110 0.000 0.496 161 V N -2.292 117.399 119.914 -0.373 0.000 3.084 161 V HA 0.831 nan 4.120 nan 0.000 0.311 161 V C -2.196 173.642 176.094 -0.426 0.000 1.311 161 V CA -2.660 59.394 62.300 -0.410 0.000 1.062 161 V CB 3.397 34.972 31.823 -0.413 0.000 1.113 161 V HN 0.809 8.700 8.190 -0.499 0.000 0.468 162 L N -0.308 120.754 121.223 -0.269 0.000 2.404 162 L HA 0.645 nan 4.340 nan 0.000 0.272 162 L C -2.204 174.707 176.870 0.068 0.000 0.980 162 L CA -1.006 53.793 54.840 -0.069 0.000 0.836 162 L CB 4.056 46.113 42.059 -0.003 0.000 1.238 162 L HN -0.134 7.963 8.230 -0.223 0.000 0.408 163 A N 6.983 129.931 122.820 0.213 0.000 2.395 163 A HA 0.433 nan 4.320 nan 0.000 0.286 163 A C -0.251 177.501 177.584 0.281 0.000 1.193 163 A CA -0.057 52.123 52.037 0.237 0.000 0.852 163 A CB 0.108 19.100 19.000 -0.015 0.000 1.118 163 A HN 1.138 9.329 8.150 0.246 0.106 0.524 164 V N -3.363 116.754 119.914 0.338 0.000 3.660 164 V HA 0.507 nan 4.120 nan 0.000 0.276 164 V C -0.677 175.694 176.094 0.462 0.000 1.317 164 V CA -1.416 61.128 62.300 0.407 0.000 1.097 164 V CB 0.049 32.102 31.823 0.383 0.000 0.863 164 V HN 0.531 8.916 8.190 0.324 0.000 0.438 165 G N -1.621 107.443 108.800 0.439 0.000 2.321 165 G HA2 0.569 nan 3.960 nan 0.000 0.296 165 G HA3 0.569 nan 3.960 nan 0.000 0.296 165 G C -3.427 171.723 174.900 0.416 0.000 1.287 165 G CA 1.060 46.349 45.100 0.315 0.000 0.846 165 G HN -0.752 7.829 8.290 0.485 0.000 0.508 166 Y N -4.527 115.783 120.300 0.017 0.000 2.725 166 Y HA 0.862 nan 4.550 nan 0.000 0.333 166 Y C -2.123 173.554 175.900 -0.372 0.000 1.242 166 Y CA -2.353 55.614 58.100 -0.222 0.000 1.059 166 Y CB 2.324 40.461 38.460 -0.538 0.000 1.306 166 Y HN 0.653 8.568 8.280 -0.446 0.098 0.454 167 G N -3.138 105.300 108.800 -0.602 0.000 2.428 167 G HA2 0.249 nan 3.960 nan 0.000 0.305 167 G HA3 0.249 nan 3.960 nan 0.000 0.305 167 G C -1.627 172.716 174.900 -0.928 0.000 1.260 167 G CA -0.263 44.423 45.100 -0.690 0.000 0.853 167 G HN -0.078 7.780 8.290 -0.720 0.000 0.480 168 I N 1.285 121.885 120.570 0.050 0.000 2.736 168 I HA -0.396 nan 4.170 nan 0.000 0.131 168 I C -1.243 174.925 176.117 0.085 0.000 0.883 168 I CA -0.248 61.096 61.300 0.074 0.000 2.779 168 I CB -0.652 37.413 38.000 0.108 0.000 0.555 168 I HN 0.356 8.605 8.210 0.064 0.000 0.352 169 P HA 0.412 nan 4.420 nan 0.000 0.279 169 P C -1.896 175.377 177.300 -0.044 0.000 1.239 169 P CA -0.690 62.338 63.100 -0.121 0.000 0.789 169 P CB 0.461 32.057 31.700 -0.174 0.000 0.933 170 Y N -2.567 117.682 120.300 -0.085 0.000 2.677 170 Y HA 0.690 nan 4.550 nan 0.000 0.334 170 Y C -1.984 173.865 175.900 -0.084 0.000 1.154 170 Y CA -2.186 55.900 58.100 -0.024 0.000 1.070 170 Y CB 2.617 41.131 38.460 0.091 0.000 1.294 170 Y HN 0.431 8.303 8.280 -0.679 0.000 0.475 171 W N -2.126 119.373 121.300 0.331 0.000 2.666 171 W HA 0.452 nan 4.660 nan 0.000 0.334 171 W C -0.623 176.055 176.519 0.264 0.000 1.051 171 W CA -1.509 55.962 57.345 0.210 0.000 1.224 171 W CB 3.950 33.433 29.460 0.038 0.000 1.405 171 W HN 0.550 9.096 8.180 0.609 0.000 0.513 172 I N 3.164 124.043 120.570 0.516 0.000 2.297 172 I HA 0.400 nan 4.170 nan 0.000 0.291 172 I C -1.380 174.884 176.117 0.245 0.000 1.033 172 I CA -0.185 61.314 61.300 0.331 0.000 1.253 172 I CB 0.115 38.288 38.000 0.288 0.000 1.396 172 I HN 0.547 8.994 8.210 0.576 0.108 0.476 173 V N 7.943 127.860 119.914 0.005 0.000 2.495 173 V HA 0.516 nan 4.120 nan 0.000 0.298 173 V C -1.673 174.401 176.094 -0.033 0.000 1.031 173 V CA -2.169 60.023 62.300 -0.180 0.000 0.871 173 V CB 1.663 32.948 31.823 -0.896 0.000 0.988 173 V HN 0.913 9.064 8.190 -0.065 0.000 0.432 174 K N 6.534 126.943 120.400 0.016 0.000 2.234 174 K HA 0.352 nan 4.320 nan 0.000 0.282 174 K C -1.493 175.013 176.600 -0.157 0.000 1.039 174 K CA -0.450 55.689 56.287 -0.246 0.000 0.928 174 K CB 1.656 34.041 32.500 -0.192 0.000 1.039 174 K HN 0.577 8.862 8.250 0.058 0.000 0.470 175 N N 5.348 123.967 118.700 -0.135 0.000 2.563 175 N HA 0.284 nan 4.740 nan 0.000 0.288 175 N C -1.520 173.839 175.510 -0.252 0.000 1.246 175 N CA -1.324 51.637 53.050 -0.148 0.000 0.946 175 N CB 3.444 41.881 38.487 -0.084 0.000 1.213 175 N HN -0.018 8.228 8.380 -0.224 0.000 0.578 176 S N -1.623 113.831 115.700 -0.410 0.000 2.751 176 S HA 0.246 nan 4.470 nan 0.000 0.247 176 S C -0.244 174.118 174.600 -0.397 0.000 1.103 176 S CA -0.744 57.172 58.200 -0.474 0.000 1.090 176 S CB -0.216 62.565 63.200 -0.698 0.000 0.928 176 S HN 0.397 8.347 8.310 -0.600 0.000 0.502 177 W N 1.030 122.144 121.300 -0.310 0.000 3.067 177 W HA 0.208 nan 4.660 nan 0.000 0.417 177 W C 0.152 176.615 176.519 -0.094 0.000 1.029 177 W CA -1.458 55.727 57.345 -0.266 0.000 1.992 177 W CB -0.909 28.289 29.460 -0.436 0.000 1.122 177 W HN 0.033 8.202 8.180 -0.018 0.000 0.681 178 G N -0.878 107.985 108.800 0.105 0.000 2.692 178 G HA2 -0.251 nan 3.960 nan 0.000 0.686 178 G HA3 -0.251 nan 3.960 nan 0.000 0.686 178 G C -1.430 173.575 174.900 0.176 0.000 1.243 178 G CA -0.625 44.538 45.100 0.105 0.000 0.782 178 G HN -0.271 7.934 8.290 -0.007 0.081 0.625 179 P HA -0.086 nan 4.420 nan 0.000 0.233 179 P C -0.678 176.723 177.300 0.169 0.000 1.167 179 P CA 1.404 64.601 63.100 0.162 0.000 0.770 179 P CB 0.202 31.977 31.700 0.126 0.000 0.837 180 Q N -3.389 116.505 119.800 0.158 0.000 2.425 180 Q HA -0.048 nan 4.340 nan 0.000 0.204 180 Q C -0.417 175.670 176.000 0.145 0.000 0.933 180 Q CA 0.295 56.170 55.803 0.119 0.000 0.939 180 Q CB -0.077 28.711 28.738 0.082 0.000 1.044 180 Q HN -0.014 8.295 8.270 0.156 0.055 0.513 181 W N 0.447 121.796 121.300 0.082 0.000 2.381 181 W HA -0.052 nan 4.660 nan 0.000 0.329 181 W C -0.520 176.104 176.519 0.175 0.000 1.157 181 W CA 0.613 58.021 57.345 0.104 0.000 1.240 181 W CB 1.400 30.951 29.460 0.152 0.000 1.199 181 W HN -0.696 7.655 8.180 0.385 0.060 0.579 182 G N 5.006 113.081 108.800 -1.209 0.000 2.594 182 G HA2 -0.500 nan 3.960 nan 0.000 0.297 182 G HA3 -0.500 nan 3.960 nan 0.000 0.297 182 G C -0.221 174.544 174.900 -0.226 0.000 1.273 182 G CA 0.801 45.362 45.100 -0.898 0.000 0.974 182 G HN 0.050 7.360 8.290 -1.632 0.000 0.552 183 M N 3.940 123.562 119.600 0.037 0.000 3.176 183 M HA -0.098 nan 4.480 nan 0.000 0.284 183 M C -0.484 175.952 176.300 0.227 0.000 1.392 183 M CA -0.255 55.112 55.300 0.112 0.000 1.520 183 M CB -1.092 31.602 32.600 0.157 0.000 1.100 183 M HN -0.129 8.251 8.290 0.149 0.000 0.555 184 N N 1.437 120.242 118.700 0.174 0.000 2.741 184 N HA -0.444 nan 4.740 nan 0.000 0.250 184 N C -0.252 175.474 175.510 0.361 0.000 1.115 184 N CA 1.140 54.331 53.050 0.235 0.000 0.724 184 N CB -1.686 36.930 38.487 0.214 0.000 1.090 184 N HN 0.475 8.865 8.380 0.088 0.042 0.558 185 G N -8.555 100.461 108.800 0.359 0.000 2.195 185 G HA2 -0.399 nan 3.960 nan 0.000 0.224 185 G HA3 -0.399 nan 3.960 nan 0.000 0.224 185 G C -1.375 173.702 174.900 0.296 0.000 0.990 185 G CA -0.070 45.238 45.100 0.347 0.000 0.639 185 G HN 0.332 8.767 8.290 0.309 0.040 0.514 186 Y N 0.307 120.844 120.300 0.394 0.000 2.631 186 Y HA 0.918 nan 4.550 nan 0.000 0.328 186 Y C -1.700 174.515 175.900 0.525 0.000 1.118 186 Y CA -1.477 56.859 58.100 0.394 0.000 1.206 186 Y CB 2.822 41.410 38.460 0.212 0.000 1.337 186 Y HN -0.576 7.896 8.280 0.640 0.191 0.515 187 F N -6.234 113.982 119.950 0.443 0.000 2.693 187 F HA 0.634 nan 4.527 nan 0.000 0.309 187 F C -2.851 173.113 175.800 0.273 0.000 1.129 187 F CA -1.448 56.711 58.000 0.265 0.000 0.948 187 F CB 3.088 42.067 39.000 -0.035 0.000 1.315 187 F HN 0.348 8.825 8.300 0.294 0.000 0.447 188 L N -0.867 120.583 121.223 0.379 0.000 2.334 188 L HA 0.865 nan 4.340 nan 0.000 0.276 188 L C -1.542 175.602 176.870 0.457 0.000 1.014 188 L CA -1.388 53.611 54.840 0.264 0.000 0.815 188 L CB 2.202 44.288 42.059 0.045 0.000 1.268 188 L HN -0.008 8.566 8.230 0.573 0.000 0.428 189 I N 1.176 122.013 120.570 0.446 0.000 2.686 189 I HA 0.432 nan 4.170 nan 0.000 0.295 189 I C -2.172 174.216 176.117 0.450 0.000 1.114 189 I CA -2.407 59.208 61.300 0.526 0.000 1.038 189 I CB 4.458 42.786 38.000 0.548 0.000 1.238 189 I HN 0.143 8.608 8.210 0.425 0.000 0.420 190 E N 7.668 128.083 120.200 0.359 0.000 2.465 190 E HA -0.238 nan 4.350 nan 0.000 0.260 190 E C -1.971 174.776 176.600 0.245 0.000 0.980 190 E CA 1.123 57.678 56.400 0.257 0.000 0.927 190 E CB 0.812 30.615 29.700 0.172 0.000 0.934 190 E HN 0.076 8.648 8.360 0.353 0.000 0.459 191 R N 4.811 125.368 120.500 0.095 0.000 2.540 191 R HA 0.076 nan 4.340 nan 0.000 0.287 191 R C -0.391 175.887 176.300 -0.037 0.000 0.980 191 R CA -0.305 55.761 56.100 -0.057 0.000 0.966 191 R CB 1.946 31.888 30.300 -0.596 0.000 1.106 191 R HN 0.240 8.434 8.270 0.061 0.113 0.480 199 M N 2.634 122.313 119.600 0.131 0.000 2.408 199 M HA -0.131 nan 4.480 nan 0.000 0.363 199 M C 0.336 176.764 176.300 0.214 0.000 1.636 199 M CA 0.324 55.727 55.300 0.171 0.000 1.029 199 M CB -0.072 32.652 32.600 0.208 0.000 2.068 199 M HN 0.006 8.381 8.290 0.139 -0.001 0.466 200 c N 4.833 123.571 118.600 0.230 0.000 4.331 200 c HA -0.393 nan 4.570 nan 0.000 0.293 200 c C 0.828 175.068 174.090 0.250 0.000 1.436 200 c CA 0.279 56.773 56.329 0.275 0.000 1.993 200 c CB -3.551 39.233 42.510 0.457 0.000 1.266 200 c HN 1.256 9.602 8.230 0.193 0.000 0.795 201 G N -2.756 106.149 108.800 0.174 0.000 2.198 201 G HA2 -0.459 nan 3.960 nan 0.000 0.260 201 G HA3 -0.459 nan 3.960 nan 0.000 0.260 201 G C 0.534 175.529 174.900 0.159 0.000 1.025 201 G CA 1.073 46.258 45.100 0.142 0.000 0.769 201 G HN 0.229 8.578 8.290 0.150 0.031 0.507 202 L N -2.594 118.706 121.223 0.128 0.000 2.353 202 L HA -0.051 nan 4.340 nan 0.000 0.220 202 L C -0.262 176.536 176.870 -0.119 0.000 1.133 202 L CA 2.136 56.984 54.840 0.012 0.000 0.798 202 L CB -0.970 40.836 42.059 -0.423 0.000 0.922 202 L HN -0.612 7.669 8.230 0.119 0.021 0.445 203 A N -4.117 118.675 122.820 -0.048 0.000 2.348 203 A HA 0.174 nan 4.320 nan 0.000 0.224 203 A C 0.988 178.591 177.584 0.032 0.000 1.227 203 A CA 0.042 52.059 52.037 -0.032 0.000 0.885 203 A CB -0.019 18.975 19.000 -0.010 0.000 0.933 203 A HN 0.058 8.471 8.150 -0.003 -0.264 0.506 204 A N -0.095 122.762 122.820 0.062 0.000 1.898 204 A HA -0.213 nan 4.320 nan 0.000 0.216 204 A C -0.180 177.445 177.584 0.068 0.000 1.181 204 A CA 2.872 54.948 52.037 0.065 0.000 0.620 204 A CB 0.181 19.225 19.000 0.073 0.000 0.819 204 A HN -0.091 7.928 8.150 0.075 0.175 0.442 205 C N -2.539 116.816 119.300 0.092 0.000 3.517 205 C HA 0.283 nan 4.460 nan 0.000 0.202 205 C C -1.592 173.475 174.990 0.127 0.000 1.370 205 C CA -1.556 57.517 59.018 0.092 0.000 1.308 205 C CB -0.374 27.409 27.740 0.073 0.000 1.840 205 C HN 0.146 8.448 8.230 0.119 0.000 0.525 206 A N 2.416 125.311 122.820 0.126 0.000 2.294 206 A HA 0.795 nan 4.320 nan 0.000 0.330 206 A C -1.864 175.821 177.584 0.168 0.000 1.133 206 A CA -1.209 50.927 52.037 0.166 0.000 0.836 206 A CB 1.909 20.981 19.000 0.121 0.000 1.190 206 A HN 0.243 8.450 8.150 0.096 0.000 0.492 207 S N -1.299 114.541 115.700 0.234 0.000 2.611 207 S HA 0.847 nan 4.470 nan 0.000 0.268 207 S C -2.313 172.464 174.600 0.296 0.000 1.156 207 S CA -0.151 58.181 58.200 0.219 0.000 0.817 207 S CB 2.713 66.070 63.200 0.262 0.000 1.122 207 S HN 0.582 9.055 8.310 0.271 0.000 0.466 208 Y N -5.511 114.734 120.300 -0.091 0.000 2.581 208 Y HA 0.677 nan 4.550 nan 0.000 0.337 208 Y C -3.491 172.000 175.900 -0.681 0.000 1.108 208 Y CA -2.252 55.652 58.100 -0.325 0.000 1.033 208 Y CB 1.720 40.081 38.460 -0.165 0.000 1.318 208 Y HN 0.499 8.575 8.280 -0.340 0.000 0.459 209 P HA 0.636 nan 4.420 nan 0.000 0.285 209 P C -1.785 175.304 177.300 -0.352 0.000 1.280 209 P CA -1.828 60.798 63.100 -0.791 0.000 0.862 209 P CB 2.037 33.173 31.700 -0.940 0.000 1.153 210 I N -0.244 120.142 120.570 -0.306 0.000 2.382 210 I HA 0.525 nan 4.170 nan 0.000 0.285 210 I C -1.126 174.907 176.117 -0.141 0.000 1.007 210 I CA -3.233 57.963 61.300 -0.173 0.000 1.142 210 I CB 1.318 39.211 38.000 -0.178 0.000 1.289 210 I HN 0.435 8.440 8.210 -0.343 0.000 0.453 211 P HA 0.386 nan 4.420 nan 0.000 0.330 211 P C -1.303 175.982 177.300 -0.024 0.000 1.434 211 P CA 0.062 63.132 63.100 -0.051 0.000 0.873 211 P CB 0.660 32.339 31.700 -0.034 0.000 2.146 212 V N 0.000 119.914 119.914 -0.001 0.000 2.409 212 V HA 0.000 nan 4.120 nan 0.000 0.244 212 V CA 0.000 62.305 62.300 0.009 0.000 1.235 212 V CB 0.000 31.835 31.823 0.020 0.000 1.184 212 V HN 0.000 8.181 8.190 -0.015 0.000 0.556