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 3lmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 R N 1.196 121.718 120.500 0.037 0.000 2.670 2 R HA 0.967 5.183 4.340 -0.207 0.000 0.289 2 R C -1.271 174.966 176.300 -0.105 0.000 0.965 2 R CA -1.034 54.962 56.100 -0.173 0.000 0.899 2 R CB 2.677 32.813 30.300 -0.273 0.000 1.173 2 R HN 1.057 nan 8.270 nan 0.000 0.456 3 V N 3.145 122.949 119.914 -0.183 0.000 2.760 3 V HA 0.439 4.435 4.120 -0.207 0.000 0.309 3 V C -1.212 174.879 176.094 -0.006 0.000 1.077 3 V CA -0.697 61.587 62.300 -0.027 0.000 0.910 3 V CB 2.339 34.181 31.823 0.031 0.000 1.008 3 V HN 0.477 nan 8.190 nan 0.000 0.424 4 V N 7.980 127.992 119.914 0.165 0.000 2.370 4 V HA 0.533 4.529 4.120 -0.207 0.000 0.283 4 V C -0.093 176.156 176.094 0.258 0.000 1.023 4 V CA -0.320 62.118 62.300 0.231 0.000 0.857 4 V CB 1.474 33.434 31.823 0.229 0.000 0.985 4 V HN 0.696 nan 8.190 nan 0.000 0.443 5 I N 5.259 125.925 120.570 0.159 0.000 2.378 5 I HA 0.462 4.508 4.170 -0.207 0.000 0.291 5 I C -0.151 176.030 176.117 0.107 0.000 0.992 5 I CA -0.287 61.080 61.300 0.111 0.000 1.154 5 I CB 1.563 39.596 38.000 0.056 0.000 1.315 5 I HN 0.562 nan 8.210 nan 0.000 0.448 6 Q N 5.769 125.636 119.800 0.110 0.000 2.340 6 Q HA 0.461 4.677 4.340 -0.207 0.000 0.268 6 Q C -0.643 175.371 176.000 0.023 0.000 1.031 6 Q CA -0.936 54.916 55.803 0.082 0.000 0.804 6 Q CB 3.002 31.832 28.738 0.154 0.000 1.286 6 Q HN 0.477 nan 8.270 nan 0.000 0.448 7 R N 1.787 122.260 120.500 -0.045 0.000 2.442 7 R HA 0.320 4.536 4.340 -0.207 0.000 0.291 7 R C -0.492 175.805 176.300 -0.004 0.000 1.069 7 R CA -0.068 55.969 56.100 -0.104 0.000 1.022 7 R CB 0.461 30.574 30.300 -0.312 0.000 0.976 7 R HN 0.517 nan 8.270 nan 0.000 0.443 8 V N 0.987 120.939 119.914 0.065 0.000 3.007 8 V HA 0.403 4.399 4.120 -0.207 0.000 0.311 8 V C 0.092 176.214 176.094 0.046 0.000 1.120 8 V CA -0.861 61.469 62.300 0.049 0.000 0.980 8 V CB 2.361 34.204 31.823 0.033 0.000 1.033 8 V HN 0.808 nan 8.190 nan 0.000 0.429 9 K N 1.839 122.246 120.400 0.013 0.000 2.314 9 K HA 0.532 4.728 4.320 -0.207 0.000 0.198 9 K C 0.673 177.242 176.600 -0.051 0.000 1.045 9 K CA 0.914 57.187 56.287 -0.023 0.000 0.988 9 K CB 0.656 33.151 32.500 -0.007 0.000 0.783 9 K HN 1.138 nan 8.250 nan 0.000 0.484 10 G N -0.217 108.566 108.800 -0.028 0.000 2.466 10 G HA2 0.577 4.413 3.960 -0.207 0.000 0.291 10 G HA3 0.577 4.413 3.960 -0.207 0.000 0.291 10 G C -2.023 172.868 174.900 -0.016 0.000 1.460 10 G CA -0.429 44.652 45.100 -0.032 0.000 0.791 10 G HN 0.078 nan 8.290 nan 0.000 0.505 11 A N -0.196 122.611 122.820 -0.021 0.000 2.520 11 A HA 0.823 5.019 4.320 -0.207 0.000 0.298 11 A C -1.220 176.353 177.584 -0.017 0.000 1.051 11 A CA -0.541 51.487 52.037 -0.016 0.000 0.690 11 A CB 1.276 20.260 19.000 -0.027 0.000 1.281 11 A HN 0.960 nan 8.150 nan 0.000 0.402 12 I N 2.495 123.059 120.570 -0.010 0.000 2.439 12 I HA 0.323 4.369 4.170 -0.207 0.000 0.283 12 I C -0.824 175.289 176.117 -0.007 0.000 1.023 12 I CA -0.332 60.964 61.300 -0.008 0.000 1.100 12 I CB 1.633 39.632 38.000 -0.001 0.000 1.238 12 I HN 0.615 nan 8.210 nan 0.000 0.445 13 L N 6.219 127.435 121.223 -0.011 0.000 2.292 13 L HA 0.529 4.745 4.340 -0.207 0.000 0.284 13 L C -0.296 176.574 176.870 -0.000 0.000 1.065 13 L CA 0.236 55.068 54.840 -0.013 0.000 0.806 13 L CB 1.103 43.150 42.059 -0.020 0.000 1.175 13 L HN 0.608 nan 8.230 nan 0.000 0.431 14 S N 3.683 119.384 115.700 0.002 0.000 2.568 14 S HA 0.777 5.124 4.470 -0.207 0.000 0.293 14 S C -0.747 173.876 174.600 0.038 0.000 1.089 14 S CA -0.740 57.475 58.200 0.025 0.000 0.945 14 S CB 2.072 65.296 63.200 0.040 0.000 1.077 14 S HN 0.531 nan 8.310 nan 0.000 0.485 15 V N -2.327 117.625 119.914 0.064 0.000 3.074 15 V HA 1.003 4.999 4.120 -0.207 0.000 0.314 15 V C 0.192 176.358 176.094 0.120 0.000 1.117 15 V CA -1.387 60.975 62.300 0.103 0.000 1.014 15 V CB 0.866 32.737 31.823 0.080 0.000 1.057 15 V HN 1.133 nan 8.190 nan 0.000 0.438 16 R N 0.448 121.040 120.500 0.152 0.000 2.594 16 R HA 0.748 4.964 4.340 -0.207 0.000 0.272 16 R C 0.228 176.563 176.300 0.058 0.000 1.074 16 R CA 0.271 56.426 56.100 0.092 0.000 1.105 16 R CB -0.536 29.798 30.300 0.056 0.000 1.008 16 R HN 1.728 nan 8.270 nan 0.000 0.472 28 E N 3.353 123.581 120.200 0.046 0.000 2.308 28 E HA 0.533 4.759 4.350 -0.207 0.000 0.275 28 E C -1.506 175.114 176.600 0.033 0.000 0.890 28 E CA -0.735 55.686 56.400 0.035 0.000 0.754 28 E CB 2.322 32.042 29.700 0.032 0.000 1.207 28 E HN 0.543 nan 8.360 nan 0.000 0.426 29 I N 5.614 126.199 120.570 0.024 0.000 2.529 29 I HA 0.125 4.172 4.170 -0.207 0.000 0.284 29 I C 1.121 177.249 176.117 0.019 0.000 1.082 29 I CA 0.104 61.416 61.300 0.019 0.000 1.406 29 I CB 0.663 38.671 38.000 0.013 0.000 1.405 29 I HN 0.663 nan 8.210 nan 0.000 0.548 30 I N 0.570 121.150 120.570 0.018 0.000 4.557 30 I HA 0.370 4.416 4.170 -0.207 0.000 0.333 30 I C 0.239 176.365 176.117 0.015 0.000 1.332 30 I CA 0.065 61.377 61.300 0.020 0.000 1.240 30 I CB 0.938 38.955 38.000 0.029 0.000 1.312 30 I HN 0.423 nan 8.210 nan 0.000 0.457 31 S N 0.770 116.474 115.700 0.007 0.000 2.537 31 S HA 0.569 4.915 4.470 -0.207 0.000 0.271 31 S C -1.501 173.093 174.600 -0.010 0.000 1.148 31 S CA -0.420 57.779 58.200 -0.001 0.000 0.868 31 S CB 2.346 65.546 63.200 -0.000 0.000 1.115 31 S HN 0.468 nan 8.310 nan 0.000 0.461 32 E N 2.266 122.456 120.200 -0.016 0.000 2.354 32 E HA 0.590 4.816 4.350 -0.207 0.000 0.283 32 E C -1.560 175.023 176.600 -0.028 0.000 0.938 32 E CA -0.662 55.726 56.400 -0.020 0.000 0.777 32 E CB 1.214 30.905 29.700 -0.014 0.000 1.222 32 E HN 0.687 nan 8.360 nan 0.000 0.423 33 I N -0.655 119.895 120.570 -0.033 0.000 2.892 33 I HA 0.815 4.862 4.170 -0.207 0.000 0.306 33 I C 0.035 176.124 176.117 -0.046 0.000 1.078 33 I CA -0.702 60.575 61.300 -0.039 0.000 1.032 33 I CB 1.533 39.507 38.000 -0.042 0.000 1.229 33 I HN 0.584 nan 8.210 nan 0.000 0.435 34 K N 3.599 123.963 120.400 -0.061 0.000 2.879 34 K HA 0.427 4.623 4.320 -0.207 0.000 0.287 34 K C 0.076 176.582 176.600 -0.156 0.000 0.988 34 K CA 0.045 56.278 56.287 -0.090 0.000 1.528 34 K CB -0.965 31.484 32.500 -0.086 0.000 2.046 34 K HN 0.830 nan 8.250 nan 0.000 0.785 35 N N -0.085 118.428 118.700 -0.311 0.000 2.412 35 N HA 0.430 5.046 4.740 -0.207 0.000 0.254 35 N C 0.382 175.592 175.510 -0.500 0.000 1.232 35 N CA 1.226 53.932 53.050 -0.574 0.000 0.880 35 N CB 0.904 38.615 38.487 -1.293 0.000 1.076 35 N HN 1.009 nan 8.380 nan 0.000 0.458 36 G N -0.104 108.634 108.800 -0.102 0.000 2.368 36 G HA2 0.187 4.023 3.960 -0.207 0.000 0.269 36 G HA3 0.187 4.023 3.960 -0.207 0.000 0.269 36 G C -1.852 173.251 174.900 0.338 0.000 1.291 36 G CA -0.960 44.270 45.100 0.217 0.000 0.903 36 G HN 0.391 nan 8.290 nan 0.000 0.483 37 L N 0.609 121.980 121.223 0.248 0.000 2.334 37 L HA 0.720 4.936 4.340 -0.207 0.000 0.276 37 L C -0.116 176.753 176.870 -0.002 0.000 1.014 37 L CA -0.861 54.057 54.840 0.130 0.000 0.815 37 L CB 2.033 44.172 42.059 0.133 0.000 1.268 37 L HN 0.606 nan 8.230 nan 0.000 0.428 38 I N 1.866 122.407 120.570 -0.049 0.000 2.336 38 I HA 0.370 4.416 4.170 -0.207 0.000 0.292 38 I C -0.943 175.021 176.117 -0.254 0.000 0.991 38 I CA -0.148 61.030 61.300 -0.204 0.000 1.227 38 I CB 0.956 38.810 38.000 -0.243 0.000 1.366 38 I HN 0.629 nan 8.210 nan 0.000 0.466 39 C N 7.540 126.637 119.300 -0.338 0.000 2.316 39 C HA 0.448 4.784 4.460 -0.207 0.000 0.324 39 C C -0.404 174.413 174.990 -0.289 0.000 1.226 39 C CA -0.705 58.194 59.018 -0.197 0.000 1.450 39 C CB -0.335 27.361 27.740 -0.072 0.000 2.123 39 C HN 0.545 nan 8.230 nan 0.000 0.454 40 F N 3.509 123.478 119.950 0.031 0.000 2.421 40 F HA 0.456 4.982 4.527 -0.001 0.000 0.358 40 F C 0.353 176.183 175.800 0.050 0.000 1.115 40 F CA -0.271 57.744 58.000 0.024 0.000 1.160 40 F CB 0.442 39.435 39.000 -0.012 0.000 1.123 40 F HN 0.401 nan 8.300 nan 0.000 0.508 41 L N 3.634 124.986 121.223 0.215 0.000 2.319 41 L HA 0.719 4.935 4.340 -0.207 0.000 0.281 41 L C -0.072 176.938 176.870 0.234 0.000 1.005 41 L CA -0.413 54.562 54.840 0.225 0.000 0.828 41 L CB 1.150 43.390 42.059 0.302 0.000 1.227 41 L HN 0.722 nan 8.230 nan 0.000 0.415 42 G N 6.219 115.132 108.800 0.189 0.000 2.370 42 G HA2 0.536 4.372 3.960 -0.207 0.000 0.317 42 G HA3 0.536 4.372 3.960 -0.207 0.000 0.317 42 G C -0.668 174.581 174.900 0.583 0.000 1.162 42 G CA -0.502 44.769 45.100 0.285 0.000 0.922 42 G HN 0.552 nan 8.290 nan 0.000 0.454 43 I N 2.796 123.732 120.570 0.609 0.000 2.331 43 I HA 0.211 4.257 4.170 -0.207 0.000 0.292 43 I C 0.347 176.554 176.117 0.151 0.000 0.998 43 I CA -0.863 60.656 61.300 0.364 0.000 1.267 43 I CB 1.311 39.418 38.000 0.178 0.000 1.386 43 I HN 0.456 nan 8.210 nan 0.000 0.476 44 H N 6.367 125.364 119.070 -0.121 0.000 2.505 44 H HA 0.196 4.626 4.556 -0.210 0.000 0.355 44 H C 0.630 175.789 175.328 -0.281 0.000 1.179 44 H CA -0.044 55.709 56.048 -0.491 0.000 1.343 44 H CB 1.604 31.300 29.762 -0.110 0.000 1.501 44 H HN 0.594 nan 8.280 nan 0.000 0.569 45 K N 1.512 121.540 120.400 -0.619 0.000 2.074 45 K HA -0.150 4.046 4.320 -0.207 0.000 0.209 45 K C 0.310 176.938 176.600 0.046 0.000 1.048 45 K CA 1.593 57.725 56.287 -0.258 0.000 0.926 45 K CB 0.200 32.487 32.500 -0.355 0.000 0.713 45 K HN 0.496 nan 8.250 nan 0.000 0.444 46 N N 1.374 120.311 118.700 0.396 0.000 2.321 46 N HA 0.045 4.661 4.740 -0.207 0.000 0.242 46 N C -1.117 174.494 175.510 0.168 0.000 1.141 46 N CA 0.082 53.251 53.050 0.198 0.000 0.864 46 N CB 0.503 39.047 38.487 0.096 0.000 1.100 46 N HN 0.072 nan 8.380 nan 0.000 0.510 47 D N 0.886 121.367 120.400 0.133 0.000 2.351 47 D HA 0.085 4.601 4.640 -0.207 0.000 0.251 47 D C 0.849 177.253 176.300 0.174 0.000 1.137 47 D CA 0.290 54.344 54.000 0.090 0.000 0.879 47 D CB 1.227 41.946 40.800 -0.135 0.000 1.181 47 D HN 0.217 nan 8.370 nan 0.000 0.448 48 T N -1.004 113.715 114.554 0.275 0.000 2.912 48 T HA 0.116 4.342 4.350 -0.207 0.000 0.280 48 T C 1.291 176.324 174.700 0.555 0.000 0.989 48 T CA -0.928 61.400 62.100 0.380 0.000 0.995 48 T CB 1.049 70.062 68.868 0.243 0.000 1.077 48 T HN 0.546 nan 8.240 nan 0.000 0.531 49 W N 0.738 122.190 121.300 0.253 0.000 2.350 49 W HA -0.171 4.367 4.660 -0.203 0.000 0.289 49 W C 1.832 178.410 176.519 0.098 0.000 1.215 49 W CA 1.409 58.814 57.345 0.101 0.000 1.236 49 W CB -0.071 29.374 29.460 -0.026 0.000 1.130 49 W HN 0.791 nan 8.180 nan 0.000 0.541 50 E N 0.235 120.510 120.200 0.124 0.000 2.110 50 E HA -0.223 4.003 4.350 -0.207 0.000 0.193 50 E C 1.432 178.022 176.600 -0.017 0.000 0.988 50 E CA 1.692 58.096 56.400 0.006 0.000 0.804 50 E CB -0.632 29.105 29.700 0.062 0.000 0.745 50 E HN 0.406 nan 8.360 nan 0.000 0.458 51 D N -0.051 120.382 120.400 0.054 0.000 2.097 51 D HA -0.096 4.420 4.640 -0.207 0.000 0.195 51 D C 2.115 178.430 176.300 0.024 0.000 0.989 51 D CA 1.519 55.541 54.000 0.036 0.000 0.827 51 D CB -0.366 40.477 40.800 0.070 0.000 0.966 51 D HN 0.368 nan 8.370 nan 0.000 0.456 52 A N 1.197 124.023 122.820 0.010 0.000 1.902 52 A HA -0.139 4.057 4.320 -0.207 0.000 0.217 52 A C 2.170 179.474 177.584 -0.467 0.000 1.181 52 A CA 0.790 52.718 52.037 -0.181 0.000 0.623 52 A CB -0.543 18.261 19.000 -0.327 0.000 0.818 52 A HN 0.130 nan 8.150 nan 0.000 0.443 53 L N -1.604 119.242 121.223 -0.627 0.000 2.012 53 L HA -0.196 4.020 4.340 -0.207 0.000 0.210 53 L C 2.360 179.070 176.870 -0.266 0.000 1.073 53 L CA 2.138 56.668 54.840 -0.517 0.000 0.748 53 L CB -1.709 40.101 42.059 -0.414 0.000 0.891 53 L HN 0.631 nan 8.230 nan 0.000 0.431 54 Y N 0.080 120.234 120.300 -0.244 0.000 2.128 54 Y HA -0.276 4.147 4.550 -0.212 0.000 0.284 54 Y C 2.586 178.397 175.900 -0.148 0.000 1.154 54 Y CA 1.542 59.545 58.100 -0.161 0.000 1.149 54 Y CB 0.018 38.406 38.460 -0.120 0.000 0.976 54 Y HN 0.044 nan 8.280 nan 0.000 0.505 55 I N 0.367 120.949 120.570 0.019 0.000 2.127 55 I HA -0.349 3.697 4.170 -0.207 0.000 0.241 55 I C 2.447 178.491 176.117 -0.121 0.000 1.075 55 I CA 1.821 63.111 61.300 -0.017 0.000 1.334 55 I CB -1.410 36.617 38.000 0.045 0.000 1.040 55 I HN 0.331 nan 8.210 nan 0.000 0.405 56 I N 0.757 121.135 120.570 -0.320 0.000 2.194 56 I HA -0.357 3.689 4.170 -0.207 0.000 0.246 56 I C 3.198 179.144 176.117 -0.285 0.000 1.093 56 I CA 2.034 62.974 61.300 -0.599 0.000 1.355 56 I CB -0.734 36.674 38.000 -0.985 0.000 1.046 56 I HN 0.253 nan 8.210 nan 0.000 0.413 57 R N 0.934 121.261 120.500 -0.288 0.000 2.073 57 R HA -0.151 4.065 4.340 -0.207 0.000 0.234 57 R C 2.136 178.315 176.300 -0.202 0.000 1.134 57 R CA 1.529 57.486 56.100 -0.239 0.000 0.952 57 R CB -1.138 28.992 30.300 -0.283 0.000 0.850 57 R HN 0.240 nan 8.270 nan 0.000 0.433 58 K N -0.026 120.213 120.400 -0.268 0.000 2.155 58 K HA 0.000 4.196 4.320 -0.207 0.000 0.203 58 K C 2.316 178.888 176.600 -0.047 0.000 1.052 58 K CA 1.213 57.379 56.287 -0.201 0.000 0.948 58 K CB -0.868 31.467 32.500 -0.275 0.000 0.728 58 K HN 0.497 nan 8.250 nan 0.000 0.448 59 C N 0.907 120.230 119.300 0.039 0.000 2.429 59 C HA -0.032 4.304 4.460 -0.207 0.000 0.277 59 C C 2.700 177.775 174.990 0.142 0.000 1.262 59 C CA 0.510 59.615 59.018 0.144 0.000 1.733 59 C CB -0.865 27.071 27.740 0.327 0.000 2.010 59 C HN 0.365 nan 8.230 nan 0.000 0.483 60 L N 0.727 122.026 121.223 0.125 0.000 2.313 60 L HA -0.014 4.202 4.340 -0.207 0.000 0.214 60 L C 1.800 178.660 176.870 -0.017 0.000 1.119 60 L CA 1.093 55.959 54.840 0.043 0.000 0.809 60 L CB -0.413 41.655 42.059 0.015 0.000 0.933 60 L HN 0.497 nan 8.230 nan 0.000 0.449 61 N N -0.942 117.752 118.700 -0.010 0.000 2.193 61 N HA 0.194 4.810 4.740 -0.207 0.000 0.210 61 N C 0.405 175.925 175.510 0.017 0.000 1.215 61 N CA -0.084 52.955 53.050 -0.019 0.000 0.901 61 N CB 0.997 39.450 38.487 -0.057 0.000 1.060 61 N HN 0.159 nan 8.380 nan 0.000 0.508 62 L N 2.285 123.525 121.223 0.029 0.000 2.559 62 L HA 0.045 4.261 4.340 -0.207 0.000 0.274 62 L C 0.453 177.401 176.870 0.130 0.000 1.205 62 L CA 0.337 55.206 54.840 0.048 0.000 0.907 62 L CB 0.309 42.382 42.059 0.023 0.000 1.153 62 L HN -0.185 nan 8.230 nan 0.000 0.490 63 R N 5.336 125.924 120.500 0.147 0.000 2.408 63 R HA 0.230 4.446 4.340 -0.207 0.000 0.308 63 R C 0.328 176.829 176.300 0.335 0.000 1.210 63 R CA -0.075 56.164 56.100 0.232 0.000 1.115 63 R CB 0.309 30.725 30.300 0.193 0.000 1.127 63 R HN 0.630 nan 8.270 nan 0.000 0.523 64 L N 1.081 122.472 121.223 0.280 0.000 2.766 64 L HA 0.308 4.524 4.340 -0.207 0.000 0.242 64 L C 0.070 176.803 176.870 -0.229 0.000 1.136 64 L CA -0.209 54.710 54.840 0.131 0.000 0.933 64 L CB 0.283 42.197 42.059 -0.241 0.000 1.241 64 L HN 0.445 nan 8.230 nan 0.000 0.522 65 W N 0.778 122.108 121.300 0.050 0.000 2.627 65 W HA 0.350 4.893 4.660 -0.194 0.000 0.339 65 W C -0.242 176.199 176.519 -0.130 0.000 1.058 65 W CA -0.758 56.559 57.345 -0.046 0.000 1.223 65 W CB 1.506 30.988 29.460 0.037 0.000 1.389 65 W HN -0.081 nan 8.180 nan 0.000 0.541 66 N N 2.230 120.934 118.700 0.006 0.000 2.483 66 N HA 0.168 4.784 4.740 -0.207 0.000 0.269 66 N C -0.529 174.997 175.510 0.025 0.000 1.209 66 N CA 0.004 53.013 53.050 -0.067 0.000 0.969 66 N CB 0.799 39.199 38.487 -0.146 0.000 1.173 66 N HN 0.306 nan 8.380 nan 0.000 0.475 67 N N 0.402 119.104 118.700 0.004 0.000 2.454 67 N HA 0.295 4.911 4.740 -0.207 0.000 0.291 67 N C -0.279 175.228 175.510 -0.005 0.000 1.079 67 N CA 0.587 53.640 53.050 0.005 0.000 0.893 67 N CB 0.905 39.395 38.487 0.005 0.000 1.512 67 N HN 0.650 nan 8.380 nan 0.000 0.497 68 D N 1.210 121.605 120.400 -0.007 0.000 4.100 68 D HA -0.411 4.105 4.640 -0.207 0.000 0.138 68 D C 0.942 177.237 176.300 -0.010 0.000 0.819 68 D CA 1.759 55.754 54.000 -0.008 0.000 1.117 68 D CB -1.805 38.991 40.800 -0.007 0.000 0.537 68 D HN 0.677 nan 8.370 nan 0.000 0.539 69 N N 0.290 118.986 118.700 -0.006 0.000 2.494 69 N HA 0.459 5.075 4.740 -0.207 0.000 0.182 69 N C 1.357 176.863 175.510 -0.007 0.000 1.076 69 N CA 2.874 55.921 53.050 -0.005 0.000 0.908 69 N CB -0.354 38.133 38.487 -0.000 0.000 0.967 69 N HN 1.653 nan 8.380 nan 0.000 0.449 70 K N 0.605 121.001 120.400 -0.006 0.000 2.118 70 K HA 0.664 4.860 4.320 -0.207 0.000 0.254 70 K C 0.416 176.998 176.600 -0.030 0.000 0.961 70 K CA -0.036 56.251 56.287 -0.001 0.000 0.876 70 K CB 0.620 33.130 32.500 0.017 0.000 1.077 70 K HN 0.638 nan 8.250 nan 0.000 0.440 71 T N -3.062 111.471 114.554 -0.035 0.000 2.942 71 T HA 0.537 4.763 4.350 -0.207 0.000 0.289 71 T C -0.355 174.319 174.700 -0.044 0.000 1.044 71 T CA -0.353 61.646 62.100 -0.169 0.000 1.023 71 T CB 0.302 69.004 68.868 -0.277 0.000 1.123 71 T HN 1.007 nan 8.240 nan 0.000 0.512 72 W N 0.592 121.910 121.300 0.028 0.000 7.223 72 W HA -0.155 4.375 4.660 -0.216 0.000 0.419 72 W C 0.413 176.956 176.519 0.039 0.000 1.661 72 W CA 0.830 58.188 57.345 0.022 0.000 1.173 72 W CB -1.450 28.012 29.460 0.002 0.000 2.887 72 W HN 0.996 nan 8.180 nan 0.000 1.606 73 D N -0.199 120.307 120.400 0.178 0.000 2.626 73 D HA 0.042 4.558 4.640 -0.207 0.000 0.274 73 D C 0.807 177.183 176.300 0.125 0.000 1.045 73 D CA 0.755 54.831 54.000 0.127 0.000 0.925 73 D CB 0.423 41.265 40.800 0.070 0.000 1.260 73 D HN -0.178 nan 8.370 nan 0.000 0.490 74 K N 1.322 121.820 120.400 0.164 0.000 2.164 74 K HA 0.352 4.548 4.320 -0.207 0.000 0.258 74 K C -0.389 176.378 176.600 0.279 0.000 0.951 74 K CA -0.657 55.719 56.287 0.148 0.000 0.844 74 K CB 1.735 34.279 32.500 0.074 0.000 1.099 74 K HN 0.227 nan 8.250 nan 0.000 0.435 75 N N -0.632 118.172 118.700 0.173 0.000 2.478 75 N HA 0.068 4.684 4.740 -0.207 0.000 0.275 75 N C 0.818 176.411 175.510 0.137 0.000 1.221 75 N CA -0.767 52.431 53.050 0.247 0.000 0.979 75 N CB 0.328 38.883 38.487 0.113 0.000 1.202 75 N HN 0.144 nan 8.380 nan 0.000 0.564 76 V N -0.036 120.021 119.914 0.237 0.000 2.469 76 V HA -0.215 3.781 4.120 -0.207 0.000 0.251 76 V C 1.811 177.798 176.094 -0.178 0.000 1.064 76 V CA 1.875 64.191 62.300 0.027 0.000 1.066 76 V CB -0.722 31.250 31.823 0.249 0.000 0.667 76 V HN 0.683 nan 8.190 nan 0.000 0.461 77 K N -0.581 119.651 120.400 -0.281 0.000 2.007 77 K HA -0.119 4.077 4.320 -0.207 0.000 0.206 77 K C 1.910 178.378 176.600 -0.220 0.000 1.047 77 K CA 1.524 57.563 56.287 -0.412 0.000 0.937 77 K CB -0.422 31.758 32.500 -0.535 0.000 0.718 77 K HN 0.441 nan 8.250 nan 0.000 0.438 78 D N 1.260 121.544 120.400 -0.193 0.000 2.170 78 D HA -0.196 4.320 4.640 -0.207 0.000 0.193 78 D C 1.604 177.740 176.300 -0.272 0.000 1.004 78 D CA 1.347 55.242 54.000 -0.176 0.000 0.860 78 D CB -0.117 40.607 40.800 -0.127 0.000 0.931 78 D HN 0.186 nan 8.370 nan 0.000 0.448 79 L N -0.195 120.748 121.223 -0.467 0.000 2.611 79 L HA 0.107 4.323 4.340 -0.207 0.000 0.229 79 L C 0.314 176.772 176.870 -0.686 0.000 1.137 79 L CA -0.190 54.180 54.840 -0.783 0.000 0.901 79 L CB -0.185 40.948 42.059 -1.544 0.000 1.098 79 L HN -0.102 nan 8.230 nan 0.000 0.456 80 N N -0.588 117.930 118.700 -0.304 0.000 2.725 80 N HA -0.242 4.374 4.740 -0.207 0.000 0.249 80 N C -0.467 175.078 175.510 0.059 0.000 1.103 80 N CA 0.673 53.695 53.050 -0.047 0.000 0.707 80 N CB -0.983 37.469 38.487 -0.057 0.000 1.043 80 N HN 0.184 nan 8.380 nan 0.000 0.553 81 Y N 0.546 120.810 120.300 -0.060 0.000 2.340 81 Y HA 0.425 4.852 4.550 -0.205 0.000 0.327 81 Y C 1.419 177.357 175.900 0.063 0.000 1.321 81 Y CA -0.796 57.248 58.100 -0.093 0.000 1.433 81 Y CB 0.558 38.822 38.460 -0.325 0.000 1.373 81 Y HN 0.061 nan 8.280 nan 0.000 0.538 82 E N 0.223 120.540 120.200 0.196 0.000 2.243 82 E HA 0.636 4.862 4.350 -0.207 0.000 0.260 82 E C -1.587 175.074 176.600 0.102 0.000 0.985 82 E CA -0.868 55.599 56.400 0.112 0.000 0.858 82 E CB 1.468 31.176 29.700 0.013 0.000 1.210 82 E HN 0.219 nan 8.360 nan 0.000 0.411 83 L N 1.540 122.774 121.223 0.019 0.000 2.381 83 L HA 0.322 4.538 4.340 -0.207 0.000 0.274 83 L C -1.307 175.482 176.870 -0.135 0.000 0.988 83 L CA -0.607 54.189 54.840 -0.073 0.000 0.824 83 L CB 1.424 43.367 42.059 -0.192 0.000 1.263 83 L HN 0.326 nan 8.230 nan 0.000 0.410 84 L N 5.233 126.375 121.223 -0.135 0.000 2.264 84 L HA 0.551 4.767 4.340 -0.207 0.000 0.287 84 L C -0.780 175.972 176.870 -0.197 0.000 1.039 84 L CA -0.091 54.661 54.840 -0.146 0.000 0.829 84 L CB 0.427 42.409 42.059 -0.129 0.000 1.211 84 L HN 0.314 nan 8.230 nan 0.000 0.427 85 I N 6.826 127.299 120.570 -0.161 0.000 2.304 85 I HA 0.345 4.391 4.170 -0.207 0.000 0.291 85 I C -0.264 175.886 176.117 0.056 0.000 1.018 85 I CA -0.442 60.791 61.300 -0.113 0.000 1.260 85 I CB 1.230 39.136 38.000 -0.156 0.000 1.390 85 I HN 0.233 nan 8.210 nan 0.000 0.475 86 V N 5.492 125.402 119.914 -0.007 0.000 2.487 86 V HA 0.335 4.331 4.120 -0.207 0.000 0.298 86 V C 0.354 176.514 176.094 0.109 0.000 1.028 86 V CA -0.806 61.507 62.300 0.021 0.000 0.860 86 V CB 1.965 33.679 31.823 -0.182 0.000 0.991 86 V HN 0.853 nan 8.190 nan 0.000 0.427 87 S N 3.707 119.430 115.700 0.040 0.000 2.531 87 S HA 0.477 4.823 4.470 -0.207 0.000 0.279 87 S C -0.254 174.284 174.600 -0.103 0.000 1.305 87 S CA -0.425 57.733 58.200 -0.071 0.000 1.058 87 S CB 1.176 64.040 63.200 -0.560 0.000 0.899 87 S HN 0.730 nan 8.310 nan 0.000 0.493 88 Q N 1.786 121.583 119.800 -0.006 0.000 3.605 88 Q HA 0.320 4.537 4.340 -0.207 0.000 0.222 88 Q C -0.071 175.892 176.000 -0.062 0.000 0.915 88 Q CA -0.630 55.127 55.803 -0.078 0.000 0.731 88 Q CB -0.109 28.669 28.738 0.068 0.000 1.423 88 Q HN 0.769 nan 8.270 nan 0.000 0.446 89 F N -0.354 119.579 119.950 -0.027 0.000 2.269 89 F HA -0.009 4.406 4.527 -0.187 0.000 0.301 89 F C 1.666 177.532 175.800 0.110 0.000 1.082 89 F CA 1.367 59.417 58.000 0.084 0.000 1.360 89 F CB -1.038 37.947 39.000 -0.025 0.000 1.041 89 F HN 0.350 nan 8.300 nan 0.000 0.512 90 T N -1.008 113.197 114.554 -0.582 0.000 2.918 90 T HA -0.174 4.052 4.350 -0.207 0.000 0.271 90 T C 1.766 176.538 174.700 0.120 0.000 1.104 90 T CA 1.456 63.457 62.100 -0.166 0.000 1.114 90 T CB -1.053 67.600 68.868 -0.358 0.000 0.855 90 T HN 0.541 nan 8.240 nan 0.000 0.518 91 L N -1.066 120.149 121.223 -0.013 0.000 2.362 91 L HA 0.172 4.388 4.340 -0.207 0.000 0.219 91 L C 1.401 178.150 176.870 -0.201 0.000 1.134 91 L CA 0.787 55.550 54.840 -0.129 0.000 0.807 91 L CB -0.324 41.592 42.059 -0.240 0.000 0.927 91 L HN 0.262 nan 8.230 nan 0.000 0.447 92 F N -0.413 119.707 119.950 0.283 0.000 2.693 92 F HA 0.236 4.656 4.527 -0.180 0.000 0.303 92 F C 1.740 177.692 175.800 0.252 0.000 1.097 92 F CA -0.667 57.496 58.000 0.272 0.000 1.330 92 F CB -0.470 38.692 39.000 0.270 0.000 1.067 92 F HN -0.120 nan 8.300 nan 0.000 0.565 93 G N 1.791 110.849 108.800 0.430 0.000 2.248 93 G HA2 -0.126 3.710 3.960 -0.207 0.000 0.260 93 G HA3 -0.126 3.710 3.960 -0.207 0.000 0.260 93 G C -0.034 174.815 174.900 -0.085 0.000 1.214 93 G CA -0.226 44.867 45.100 -0.012 0.000 0.979 93 G HN 0.182 nan 8.290 nan 0.000 0.454 94 N N 1.402 119.984 118.700 -0.197 0.000 2.434 94 N HA 0.186 4.802 4.740 -0.207 0.000 0.272 94 N C 0.974 176.388 175.510 -0.161 0.000 1.040 94 N CA 0.070 53.046 53.050 -0.123 0.000 0.956 94 N CB 1.297 39.724 38.487 -0.100 0.000 1.108 94 N HN 0.450 nan 8.380 nan 0.000 0.481 95 T N -0.006 114.486 114.554 -0.102 0.000 3.091 95 T HA 0.217 4.443 4.350 -0.207 0.000 0.277 95 T C 1.128 175.787 174.700 -0.068 0.000 0.996 95 T CA -0.216 61.827 62.100 -0.094 0.000 0.897 95 T CB 0.188 69.008 68.868 -0.079 0.000 1.109 95 T HN 0.395 nan 8.240 nan 0.000 0.534 96 K N 1.782 122.147 120.400 -0.058 0.000 2.057 96 K HA 0.048 4.244 4.320 -0.207 0.000 0.207 96 K C 1.631 178.206 176.600 -0.041 0.000 1.049 96 K CA 1.511 57.773 56.287 -0.041 0.000 0.931 96 K CB -0.148 32.336 32.500 -0.028 0.000 0.714 96 K HN 0.462 nan 8.250 nan 0.000 0.440 97 K N 1.571 121.941 120.400 -0.050 0.000 2.901 97 K HA 0.412 4.608 4.320 -0.207 0.000 0.199 97 K C -0.119 176.451 176.600 -0.050 0.000 1.140 97 K CA 0.112 56.373 56.287 -0.044 0.000 1.030 97 K CB 0.410 32.886 32.500 -0.039 0.000 1.437 97 K HN 0.418 nan 8.250 nan 0.000 0.552 98 G N 0.507 109.278 108.800 -0.048 0.000 2.406 98 G HA2 -0.094 3.742 3.960 -0.207 0.000 0.680 98 G HA3 -0.094 3.742 3.960 -0.207 0.000 0.680 98 G C -0.398 174.469 174.900 -0.054 0.000 1.338 98 G CA -0.441 44.631 45.100 -0.047 0.000 0.941 98 G HN 0.274 nan 8.290 nan 0.000 0.633 99 N N -0.233 118.441 118.700 -0.043 0.000 2.383 99 N HA 0.043 4.660 4.740 -0.207 0.000 0.192 99 N C 0.504 175.988 175.510 -0.043 0.000 1.141 99 N CA 0.507 53.532 53.050 -0.040 0.000 0.851 99 N CB 0.561 39.032 38.487 -0.027 0.000 0.976 99 N HN 0.581 nan 8.380 nan 0.000 0.465 100 K N 2.382 122.748 120.400 -0.056 0.000 2.334 100 K HA 0.249 4.445 4.320 -0.207 0.000 0.265 100 K C -2.477 174.042 176.600 -0.134 0.000 1.039 100 K CA -1.715 54.536 56.287 -0.060 0.000 0.920 100 K CB 1.153 33.630 32.500 -0.038 0.000 1.160 100 K HN -0.101 nan 8.250 nan 0.000 0.451 101 P HA -0.024 nan 4.420 nan 0.000 0.268 101 P C -1.183 175.700 177.300 -0.696 0.000 1.204 101 P CA 0.127 62.999 63.100 -0.380 0.000 0.768 101 P CB 0.718 32.232 31.700 -0.311 0.000 0.842 102 D N 1.885 121.824 120.400 -0.769 0.000 2.457 102 D HA 0.230 4.746 4.640 -0.207 0.000 0.240 102 D C -1.110 174.692 176.300 -0.829 0.000 1.041 102 D CA -0.716 52.801 54.000 -0.806 0.000 0.861 102 D CB 1.226 41.686 40.800 -0.567 0.000 1.394 102 D HN 0.188 nan 8.370 nan 0.000 0.473 103 F N 1.253 121.193 119.950 -0.018 0.000 2.893 103 F HA 0.213 4.610 4.527 -0.216 0.000 0.340 103 F C 1.245 177.122 175.800 0.128 0.000 1.300 103 F CA -0.707 57.364 58.000 0.119 0.000 1.227 103 F CB 0.157 39.298 39.000 0.235 0.000 1.044 103 F HN 0.333 nan 8.300 nan 0.000 0.512 104 H N 0.094 119.218 119.070 0.090 0.000 2.491 104 H HA 0.031 4.464 4.556 -0.205 0.000 0.290 104 H C 2.038 177.323 175.328 -0.071 0.000 1.050 104 H CA 1.129 57.184 56.048 0.011 0.000 1.309 104 H CB 0.033 29.790 29.762 -0.010 0.000 1.392 104 H HN 0.411 nan 8.280 nan 0.000 0.554 105 L N -0.145 121.092 121.223 0.023 0.000 2.395 105 L HA 0.141 4.358 4.340 -0.207 0.000 0.218 105 L C 1.219 177.711 176.870 -0.629 0.000 1.130 105 L CA 0.048 54.700 54.840 -0.314 0.000 0.826 105 L CB -0.198 41.729 42.059 -0.220 0.000 0.941 105 L HN 0.071 nan 8.230 nan 0.000 0.451 106 A N 1.550 124.215 122.820 -0.259 0.000 2.491 106 A HA 0.075 4.271 4.320 -0.207 0.000 0.261 106 A C 0.478 177.935 177.584 -0.211 0.000 1.101 106 A CA -0.120 51.785 52.037 -0.221 0.000 0.772 106 A CB -0.042 19.064 19.000 0.177 0.000 1.043 106 A HN 0.228 nan 8.150 nan 0.000 0.501 107 K N 3.140 123.398 120.400 -0.235 0.000 2.524 107 K HA -0.049 4.147 4.320 -0.207 0.000 0.279 107 K C 0.589 177.162 176.600 -0.045 0.000 0.993 107 K CA -0.017 56.190 56.287 -0.133 0.000 1.030 107 K CB 0.481 32.917 32.500 -0.106 0.000 0.891 107 K HN 0.842 nan 8.250 nan 0.000 0.488 108 E N 5.613 125.787 120.200 -0.043 0.000 2.481 108 E HA -0.064 4.162 4.350 -0.207 0.000 0.263 108 E C -1.862 174.756 176.600 0.031 0.000 0.992 108 E CA -1.078 55.308 56.400 -0.023 0.000 0.938 108 E CB 0.778 30.462 29.700 -0.027 0.000 0.933 108 E HN 0.458 nan 8.360 nan 0.000 0.453 109 P HA -0.144 nan 4.420 nan 0.000 0.217 109 P C 0.534 177.890 177.300 0.093 0.000 1.148 109 P CA 1.390 64.572 63.100 0.138 0.000 0.828 109 P CB 0.236 31.989 31.700 0.089 0.000 0.783 110 N N -1.194 117.526 118.700 0.033 0.000 2.173 110 N HA -0.108 4.508 4.740 -0.207 0.000 0.184 110 N C 2.063 177.572 175.510 -0.001 0.000 1.025 110 N CA 1.719 54.766 53.050 -0.005 0.000 0.852 110 N CB -1.073 37.413 38.487 -0.001 0.000 0.998 110 N HN 0.194 nan 8.380 nan 0.000 0.427 111 E N 0.985 121.206 120.200 0.035 0.000 2.072 111 E HA 0.029 4.255 4.350 -0.207 0.000 0.191 111 E C 2.049 178.728 176.600 0.131 0.000 0.985 111 E CA 1.392 57.837 56.400 0.075 0.000 0.801 111 E CB -1.058 28.686 29.700 0.073 0.000 0.750 111 E HN 0.410 nan 8.360 nan 0.000 0.452 112 A N 0.446 123.343 122.820 0.128 0.000 1.892 112 A HA -0.000 4.196 4.320 -0.207 0.000 0.218 112 A C 2.476 180.173 177.584 0.188 0.000 1.188 112 A CA 1.959 54.135 52.037 0.232 0.000 0.631 112 A CB -0.567 18.632 19.000 0.332 0.000 0.822 112 A HN 0.682 nan 8.150 nan 0.000 0.447 113 L N 0.021 121.107 121.223 -0.228 0.000 2.012 113 L HA -0.144 4.072 4.340 -0.207 0.000 0.210 113 L C 2.230 179.027 176.870 -0.122 0.000 1.073 113 L CA 1.910 56.330 54.840 -0.700 0.000 0.748 113 L CB -0.550 40.986 42.059 -0.871 0.000 0.891 113 L HN 0.450 nan 8.230 nan 0.000 0.431 114 I N -1.402 119.162 120.570 -0.010 0.000 2.127 114 I HA -0.338 3.708 4.170 -0.207 0.000 0.241 114 I C 2.355 178.571 176.117 0.164 0.000 1.075 114 I CA 1.804 63.140 61.300 0.060 0.000 1.334 114 I CB -0.514 37.514 38.000 0.048 0.000 1.040 114 I HN 0.242 nan 8.210 nan 0.000 0.405 115 F N 0.585 120.610 119.950 0.125 0.000 2.065 115 F HA -0.354 4.048 4.527 -0.208 0.000 0.298 115 F C 2.619 178.603 175.800 0.305 0.000 1.112 115 F CA 2.018 60.154 58.000 0.226 0.000 1.212 115 F CB -0.522 38.629 39.000 0.252 0.000 0.975 115 F HN 0.050 nan 8.300 nan 0.000 0.476 116 Y N 1.286 121.846 120.300 0.433 0.000 2.097 116 Y HA -0.331 4.091 4.550 -0.213 0.000 0.282 116 Y C 2.367 178.416 175.900 0.248 0.000 1.152 116 Y CA 2.208 60.533 58.100 0.376 0.000 1.136 116 Y CB -0.829 37.882 38.460 0.417 0.000 0.975 116 Y HN 0.026 nan 8.280 nan 0.000 0.498 117 N N 0.505 119.358 118.700 0.256 0.000 2.104 117 N HA -0.223 4.393 4.740 -0.207 0.000 0.190 117 N C 2.085 177.616 175.510 0.035 0.000 1.024 117 N CA 2.309 55.416 53.050 0.095 0.000 0.853 117 N CB -0.644 37.904 38.487 0.103 0.000 1.008 117 N HN 0.575 nan 8.380 nan 0.000 0.424 118 K N 1.419 121.841 120.400 0.037 0.000 2.097 118 K HA -0.007 4.189 4.320 -0.207 0.000 0.206 118 K C 2.151 178.873 176.600 0.203 0.000 1.049 118 K CA 1.090 57.371 56.287 -0.010 0.000 0.933 118 K CB -0.968 31.379 32.500 -0.257 0.000 0.717 118 K HN 0.215 nan 8.250 nan 0.000 0.442 119 I N 0.454 121.150 120.570 0.210 0.000 2.252 119 I HA -0.207 3.839 4.170 -0.207 0.000 0.245 119 I C 2.199 178.382 176.117 0.109 0.000 1.102 119 I CA 0.852 62.234 61.300 0.136 0.000 1.385 119 I CB -0.163 37.909 38.000 0.121 0.000 1.064 119 I HN 0.216 nan 8.210 nan 0.000 0.414 120 I N 0.528 121.117 120.570 0.032 0.000 2.286 120 I HA -0.267 3.779 4.170 -0.207 0.000 0.248 120 I C 2.133 178.323 176.117 0.121 0.000 1.115 120 I CA 1.559 62.900 61.300 0.069 0.000 1.392 120 I CB -1.311 36.622 38.000 -0.112 0.000 1.065 120 I HN 0.259 nan 8.210 nan 0.000 0.418 121 D N 0.624 121.074 120.400 0.083 0.000 2.097 121 D HA -0.219 4.297 4.640 -0.207 0.000 0.195 121 D C 2.090 178.454 176.300 0.107 0.000 0.989 121 D CA 1.205 55.252 54.000 0.078 0.000 0.827 121 D CB -0.045 40.781 40.800 0.042 0.000 0.966 121 D HN 0.266 nan 8.370 nan 0.000 0.456 122 E N -0.038 120.240 120.200 0.131 0.000 2.077 122 E HA -0.149 4.077 4.350 -0.207 0.000 0.193 122 E C 1.917 178.536 176.600 0.033 0.000 0.989 122 E CA 0.709 57.162 56.400 0.089 0.000 0.800 122 E CB -0.413 29.338 29.700 0.085 0.000 0.746 122 E HN 0.151 nan 8.360 nan 0.000 0.452 123 F N 1.103 121.075 119.950 0.037 0.000 2.095 123 F HA -0.166 4.236 4.527 -0.208 0.000 0.298 123 F C 2.140 177.985 175.800 0.075 0.000 1.104 123 F CA 1.611 59.638 58.000 0.045 0.000 1.232 123 F CB -0.273 38.741 39.000 0.024 0.000 0.987 123 F HN 0.027 nan 8.300 nan 0.000 0.475 124 K N -0.031 120.516 120.400 0.245 0.000 2.097 124 K HA -0.163 4.033 4.320 -0.207 0.000 0.205 124 K C 2.415 179.084 176.600 0.115 0.000 1.050 124 K CA 1.608 57.976 56.287 0.135 0.000 0.938 124 K CB -0.401 32.143 32.500 0.073 0.000 0.718 124 K HN 0.261 nan 8.250 nan 0.000 0.442 125 K N 1.491 121.955 120.400 0.106 0.000 2.097 125 K HA -0.133 4.063 4.320 -0.207 0.000 0.205 125 K C 1.810 178.465 176.600 0.092 0.000 1.050 125 K CA 1.375 57.710 56.287 0.080 0.000 0.938 125 K CB -0.603 31.936 32.500 0.065 0.000 0.718 125 K HN 0.291 nan 8.250 nan 0.000 0.442 126 Q N -2.338 117.527 119.800 0.109 0.000 2.451 126 Q HA 0.088 4.304 4.340 -0.207 0.000 0.206 126 Q C 0.886 176.998 176.000 0.186 0.000 0.947 126 Q CA 0.520 56.383 55.803 0.099 0.000 0.937 126 Q CB 0.159 28.917 28.738 0.034 0.000 1.025 126 Q HN 0.718 nan 8.270 nan 0.000 0.511 127 Y N -0.360 119.979 120.300 0.064 0.000 2.811 127 Y HA 0.349 4.773 4.550 -0.209 0.000 0.117 127 Y C -0.784 175.140 175.900 0.040 0.000 0.894 127 Y CA -0.319 57.816 58.100 0.059 0.000 1.862 127 Y CB 0.671 39.188 38.460 0.094 0.000 1.207 127 Y HN -0.096 nan 8.280 nan 0.000 0.259 128 N N 0.991 119.656 118.700 -0.058 0.000 2.452 128 N HA 0.101 4.717 4.740 -0.207 0.000 0.277 128 N C -0.483 174.912 175.510 -0.192 0.000 1.078 128 N CA 0.417 53.337 53.050 -0.216 0.000 0.947 128 N CB 1.514 39.721 38.487 -0.467 0.000 1.655 128 N HN 0.490 nan 8.380 nan 0.000 0.490 129 D N 1.993 122.336 120.400 -0.095 0.000 2.123 129 D HA -0.205 4.311 4.640 -0.207 0.000 0.196 129 D C 0.858 177.102 176.300 -0.093 0.000 0.992 129 D CA 1.621 55.582 54.000 -0.064 0.000 0.833 129 D CB 0.193 40.972 40.800 -0.035 0.000 0.954 129 D HN 0.625 nan 8.370 nan 0.000 0.455 130 D N -1.160 119.166 120.400 -0.123 0.000 2.347 130 D HA -0.058 4.458 4.640 -0.207 0.000 0.215 130 D C 1.173 177.380 176.300 -0.155 0.000 0.976 130 D CA 0.625 54.556 54.000 -0.115 0.000 0.884 130 D CB 0.118 40.860 40.800 -0.097 0.000 0.915 130 D HN 0.027 nan 8.370 nan 0.000 0.526 131 K N -0.120 120.125 120.400 -0.259 0.000 2.374 131 K HA 0.149 4.345 4.320 -0.207 0.000 0.196 131 K C -0.028 176.466 176.600 -0.178 0.000 1.023 131 K CA -0.051 56.057 56.287 -0.299 0.000 1.103 131 K CB 1.154 33.208 32.500 -0.743 0.000 0.848 131 K HN 0.220 nan 8.250 nan 0.000 0.528 132 I N 2.143 122.631 120.570 -0.135 0.000 2.359 132 I HA 0.231 4.277 4.170 -0.207 0.000 0.284 132 I C -0.078 175.991 176.117 -0.081 0.000 1.018 132 I CA -0.970 60.266 61.300 -0.106 0.000 1.173 132 I CB 0.963 38.922 38.000 -0.067 0.000 1.326 132 I HN -0.305 nan 8.210 nan 0.000 0.462 133 K N 6.383 126.733 120.400 -0.084 0.000 2.095 133 K HA 0.740 4.936 4.320 -0.207 0.000 0.252 133 K C -0.129 176.449 176.600 -0.037 0.000 0.977 133 K CA -0.438 55.819 56.287 -0.049 0.000 0.900 133 K CB 1.956 34.428 32.500 -0.046 0.000 1.060 133 K HN 0.658 nan 8.250 nan 0.000 0.449 134 I N -3.001 117.580 120.570 0.018 0.000 3.264 134 I HA 0.792 4.838 4.170 -0.207 0.000 0.315 134 I C 0.011 176.186 176.117 0.096 0.000 1.154 134 I CA -1.199 60.156 61.300 0.092 0.000 0.962 134 I CB 2.092 40.205 38.000 0.188 0.000 1.265 134 I HN 0.521 nan 8.210 nan 0.000 0.463 135 G N 0.387 109.272 108.800 0.142 0.000 2.705 135 G HA2 0.606 4.442 3.960 -0.207 0.000 0.299 135 G HA3 0.606 4.442 3.960 -0.207 0.000 0.299 135 G C -0.764 174.198 174.900 0.104 0.000 1.315 135 G CA -0.485 44.659 45.100 0.074 0.000 1.045 135 G HN 0.946 nan 8.290 nan 0.000 0.517 136 K N 0.007 120.442 120.400 0.059 0.000 2.262 136 K HA 0.445 4.641 4.320 -0.207 0.000 0.288 136 K C -0.150 176.492 176.600 0.070 0.000 1.090 136 K CA -0.810 55.527 56.287 0.083 0.000 0.918 136 K CB -0.259 32.281 32.500 0.067 0.000 1.139 136 K HN 0.517 nan 8.250 nan 0.000 0.462 137 F N 2.033 121.938 119.950 -0.075 0.000 2.623 137 F HA 0.285 4.693 4.527 -0.199 0.000 0.383 137 F C 1.587 177.352 175.800 -0.060 0.000 1.077 137 F CA 1.796 59.696 58.000 -0.166 0.000 1.268 137 F CB 0.437 39.287 39.000 -0.251 0.000 1.053 137 F HN 0.933 nan 8.300 nan 0.000 0.571 138 G N 3.038 111.642 108.800 -0.326 0.000 2.212 138 G HA2 -0.352 3.484 3.960 -0.207 0.000 0.266 138 G HA3 -0.352 3.484 3.960 -0.207 0.000 0.266 138 G C -0.154 174.758 174.900 0.021 0.000 0.978 138 G CA 0.318 45.373 45.100 -0.076 0.000 0.632 138 G HN 0.718 nan 8.290 nan 0.000 0.537 139 N N -0.813 117.898 118.700 0.018 0.000 2.466 139 N HA 0.534 5.150 4.740 -0.207 0.000 0.294 139 N C -0.246 175.295 175.510 0.052 0.000 1.129 139 N CA -0.668 52.420 53.050 0.064 0.000 0.931 139 N CB 0.660 39.195 38.487 0.079 0.000 1.193 139 N HN 0.297 nan 8.380 nan 0.000 0.500 140 Y N 1.295 121.595 120.300 0.000 0.000 2.620 140 Y HA 0.206 4.638 4.550 -0.198 0.000 0.330 140 Y C -0.493 175.406 175.900 -0.001 0.000 1.186 140 Y CA 0.329 58.425 58.100 -0.006 0.000 1.467 140 Y CB 0.240 38.700 38.460 0.001 0.000 1.262 140 Y HN 0.366 nan 8.280 nan 0.000 0.550 141 M N 5.407 124.553 119.600 -0.757 0.000 2.518 141 M HA 0.251 4.607 4.480 -0.207 0.000 0.300 141 M C -1.324 174.609 176.300 -0.612 0.000 1.175 141 M CA -0.761 54.266 55.300 -0.456 0.000 0.890 141 M CB 2.231 34.692 32.600 -0.231 0.000 1.710 141 M HN 0.671 nan 8.290 nan 0.000 0.453 142 N N 2.267 120.834 118.700 -0.221 0.000 2.444 142 N HA 0.605 5.222 4.740 -0.207 0.000 0.262 142 N C -1.743 173.737 175.510 -0.050 0.000 0.974 142 N CA -0.352 52.640 53.050 -0.095 0.000 0.933 142 N CB 0.950 39.472 38.487 0.060 0.000 1.137 142 N HN 0.551 nan 8.380 nan 0.000 0.498 143 I N 1.986 122.533 120.570 -0.038 0.000 2.420 143 I HA 0.270 4.316 4.170 -0.207 0.000 0.282 143 I C -0.788 175.339 176.117 0.017 0.000 1.019 143 I CA -0.939 60.358 61.300 -0.004 0.000 1.130 143 I CB 1.378 39.388 38.000 0.017 0.000 1.262 143 I HN 0.317 nan 8.210 nan 0.000 0.454 144 D N 6.496 126.905 120.400 0.014 0.000 2.325 144 D HA 0.273 4.789 4.640 -0.207 0.000 0.251 144 D C -0.265 176.047 176.300 0.020 0.000 1.196 144 D CA 0.132 54.143 54.000 0.018 0.000 0.866 144 D CB 2.104 42.912 40.800 0.014 0.000 1.101 144 D HN 0.085 nan 8.370 nan 0.000 0.476 145 V N 2.688 122.620 119.914 0.030 0.000 2.448 145 V HA 0.242 4.238 4.120 -0.207 0.000 0.295 145 V C 0.401 176.511 176.094 0.026 0.000 1.025 145 V CA -0.717 61.604 62.300 0.035 0.000 0.859 145 V CB 2.042 33.908 31.823 0.072 0.000 0.988 145 V HN 0.428 nan 8.190 nan 0.000 0.431 146 T N 4.835 119.400 114.554 0.018 0.000 2.875 146 T HA 0.224 4.450 4.350 -0.207 0.000 0.307 146 T C 0.309 175.021 174.700 0.019 0.000 1.013 146 T CA -0.255 61.853 62.100 0.014 0.000 0.970 146 T CB -0.543 68.329 68.868 0.006 0.000 0.986 146 T HN 0.560 nan 8.240 nan 0.000 0.536 147 N N 3.414 122.128 118.700 0.022 0.000 2.475 147 N HA 0.026 4.642 4.740 -0.207 0.000 0.267 147 N C -0.477 175.041 175.510 0.013 0.000 1.169 147 N CA -0.018 53.045 53.050 0.022 0.000 0.947 147 N CB 0.921 39.422 38.487 0.023 0.000 1.061 147 N HN 0.526 nan 8.380 nan 0.000 0.466 148 D N 1.745 122.150 120.400 0.009 0.000 2.485 148 D HA 0.407 4.923 4.640 -0.207 0.000 0.221 148 D C 0.866 177.153 176.300 -0.021 0.000 1.112 148 D CA -0.160 53.843 54.000 0.004 0.000 0.911 148 D CB -0.029 40.789 40.800 0.030 0.000 1.019 148 D HN 0.771 nan 8.370 nan 0.000 0.516 149 G N 4.240 113.032 108.800 -0.014 0.000 3.246 149 G HA2 -0.144 3.692 3.960 -0.207 0.000 0.196 149 G HA3 -0.144 3.692 3.960 -0.207 0.000 0.196 149 G C -1.839 173.060 174.900 -0.000 0.000 2.019 149 G CA -0.232 44.858 45.100 -0.018 0.000 1.385 149 G HN 0.568 nan 8.290 nan 0.000 0.484 150 P HA 0.731 nan 4.420 nan 0.000 0.279 150 P C -1.009 176.301 177.300 0.015 0.000 1.276 150 P CA -0.608 62.495 63.100 0.005 0.000 0.801 150 P CB 1.681 33.388 31.700 0.012 0.000 1.127 151 V N 0.150 120.069 119.914 0.008 0.000 2.419 151 V HA 0.325 4.321 4.120 -0.207 0.000 0.287 151 V C -0.562 175.549 176.094 0.027 0.000 1.017 151 V CA -0.365 61.957 62.300 0.038 0.000 0.844 151 V CB 1.490 33.327 31.823 0.023 0.000 1.011 151 V HN 0.614 nan 8.190 nan 0.000 0.429 152 T N 6.334 120.910 114.554 0.036 0.000 2.786 152 T HA 0.649 4.875 4.350 -0.207 0.000 0.283 152 T C -0.445 174.278 174.700 0.039 0.000 0.992 152 T CA -0.350 61.775 62.100 0.041 0.000 0.954 152 T CB 1.237 70.125 68.868 0.034 0.000 0.934 152 T HN 0.264 nan 8.240 nan 0.000 0.440 153 I N 3.189 123.790 120.570 0.052 0.000 2.530 153 I HA 0.459 4.505 4.170 -0.207 0.000 0.297 153 I C -0.811 175.377 176.117 0.117 0.000 1.011 153 I CA -1.162 60.167 61.300 0.047 0.000 1.107 153 I CB 1.897 39.898 38.000 0.002 0.000 1.285 153 I HN 0.683 nan 8.210 nan 0.000 0.436 154 Y N 6.198 126.491 120.300 -0.012 0.000 2.425 154 Y HA 0.705 5.106 4.550 -0.248 0.000 0.344 154 Y C -1.133 174.772 175.900 0.008 0.000 0.969 154 Y CA -0.714 57.385 58.100 -0.002 0.000 1.052 154 Y CB 1.676 40.126 38.460 -0.018 0.000 1.215 154 Y HN 0.411 nan 8.280 nan 0.000 0.451 155 I N 5.513 125.611 120.570 -0.787 0.000 2.569 155 I HA 0.257 4.303 4.170 -0.207 0.000 0.290 155 I C -1.619 174.055 176.117 -0.738 0.000 1.088 155 I CA -0.772 60.220 61.300 -0.514 0.000 1.047 155 I CB 2.062 39.966 38.000 -0.161 0.000 1.237 155 I HN 0.548 nan 8.210 nan 0.000 0.421 156 D N 3.754 123.904 120.400 -0.417 0.000 2.471 156 D HA 0.182 4.698 4.640 -0.207 0.000 0.245 156 D C 1.089 177.275 176.300 -0.189 0.000 1.116 156 D CA -0.316 53.541 54.000 -0.238 0.000 0.853 156 D CB 1.778 42.584 40.800 0.010 0.000 1.123 156 D HN 0.682 nan 8.370 nan 0.000 0.540 157 T N 0.772 115.162 114.554 -0.273 0.000 2.929 157 T HA -0.174 4.053 4.350 -0.207 0.000 0.271 157 T C 1.159 175.677 174.700 -0.304 0.000 1.085 157 T CA 0.952 62.825 62.100 -0.379 0.000 1.125 157 T CB -0.248 68.396 68.868 -0.374 0.000 0.874 157 T HN 0.399 nan 8.240 nan 0.000 0.494 158 H N 1.098 120.108 119.070 -0.101 0.000 2.566 158 H HA 0.240 4.673 4.556 -0.204 0.000 0.280 158 H C 0.628 175.915 175.328 -0.069 0.000 1.042 158 H CA 0.056 56.047 56.048 -0.095 0.000 1.168 158 H CB -0.075 29.631 29.762 -0.094 0.000 1.340 158 H HN 0.479 nan 8.280 nan 0.000 0.597 159 D N -0.247 120.149 120.400 -0.007 0.000 2.417 159 D HA 0.147 4.663 4.640 -0.207 0.000 0.207 159 D C 1.261 177.528 176.300 -0.055 0.000 1.075 159 D CA 0.243 54.237 54.000 -0.009 0.000 0.851 159 D CB 0.693 41.496 40.800 0.005 0.000 0.976 159 D HN 0.280 nan 8.370 nan 0.000 0.505 160 I N -0.403 120.090 120.570 -0.128 0.000 3.133 160 I HA 0.768 4.814 4.170 -0.207 0.000 0.311 160 I C 0.424 176.470 176.117 -0.119 0.000 1.072 160 I CA -0.240 60.973 61.300 -0.146 0.000 1.015 160 I CB 0.735 38.575 38.000 -0.266 0.000 1.233 160 I HN 0.093 nan 8.210 nan 0.000 0.473 161 N N 0.000 118.647 118.700 -0.089 0.000 1.763 161 N HA 0.000 4.616 4.740 -0.207 0.000 0.220 161 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 161 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667