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 3fpt_1_C DATA FIRST_RESID 8 DATA SEQUENCE DLGGcPFLVA ENKTGYPTIV AcKQDcNGTT ETAPNGTRcF SIGDEGLRRM DATA SEQUENCE TANLPYDcPL GQcSNGDcIP KETYEVcYRR NW 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.285 176.300 -0.024 0.000 2.045 8 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 8 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 9 L N 1.504 122.715 121.223 -0.019 0.000 2.855 9 L HA 0.552 4.892 4.340 -0.001 0.000 0.245 9 L C 1.567 178.428 176.870 -0.015 0.000 1.276 9 L CA 0.127 54.957 54.840 -0.016 0.000 1.118 9 L CB 0.054 42.105 42.059 -0.013 0.000 1.444 9 L HN 0.384 nan 8.230 nan 0.000 0.440 10 G N -0.934 107.855 108.800 -0.018 0.000 2.537 10 G HA2 0.602 4.562 3.960 -0.001 0.000 0.297 10 G HA3 0.602 4.562 3.960 -0.001 0.000 0.297 10 G C 0.074 174.963 174.900 -0.019 0.000 1.310 10 G CA -0.018 45.072 45.100 -0.016 0.000 1.027 10 G HN 0.237 nan 8.290 nan 0.000 0.505 11 G N -2.117 106.676 108.800 -0.013 0.000 2.671 11 G HA2 0.558 4.518 3.960 -0.001 0.000 0.275 11 G HA3 0.558 4.518 3.960 -0.001 0.000 0.275 11 G C -0.382 174.500 174.900 -0.030 0.000 1.368 11 G CA 0.136 45.227 45.100 -0.016 0.000 1.044 11 G HN 1.556 nan 8.290 nan 0.000 0.543 12 c N -2.696 115.879 118.600 -0.041 0.000 3.241 12 c HA 0.815 5.384 4.570 -0.001 0.000 0.312 12 c C -3.025 171.060 174.090 -0.008 0.000 1.350 12 c CA -1.895 54.407 56.329 -0.045 0.000 1.415 12 c CB 1.102 43.564 42.510 -0.080 0.000 1.770 12 c HN 0.534 nan 8.230 nan 0.000 0.466 13 P HA 0.353 nan 4.420 nan 0.000 0.281 13 P C -0.650 176.718 177.300 0.114 0.000 1.252 13 P CA 0.094 63.258 63.100 0.106 0.000 0.778 13 P CB 0.091 31.822 31.700 0.053 0.000 0.895 14 F N 1.753 121.710 119.950 0.011 0.000 2.602 14 F HA -0.012 4.515 4.527 -0.001 0.000 0.367 14 F C 1.351 177.192 175.800 0.069 0.000 1.126 14 F CA -0.009 58.009 58.000 0.030 0.000 1.321 14 F CB 0.037 39.052 39.000 0.025 0.000 1.094 14 F HN 0.132 nan 8.300 nan 0.000 0.594 15 L N 3.656 125.031 121.223 0.254 0.000 2.483 15 L HA 0.305 4.645 4.340 -0.001 0.000 0.275 15 L C -0.089 176.971 176.870 0.317 0.000 1.220 15 L CA -0.211 54.812 54.840 0.306 0.000 0.833 15 L CB 0.241 42.465 42.059 0.275 0.000 1.102 15 L HN 0.445 nan 8.230 nan 0.000 0.490 16 V N -0.705 119.423 119.914 0.356 0.000 3.114 16 V HA 0.972 5.092 4.120 -0.001 0.000 0.308 16 V C -0.526 175.631 176.094 0.106 0.000 1.168 16 V CA -0.768 61.669 62.300 0.228 0.000 1.015 16 V CB 1.586 33.541 31.823 0.220 0.000 1.050 16 V HN 0.858 nan 8.190 nan 0.000 0.433 17 A N 1.105 123.995 122.820 0.117 0.000 2.346 17 A HA 0.951 5.271 4.320 -0.001 0.000 0.313 17 A C -0.584 176.979 177.584 -0.034 0.000 1.140 17 A CA -0.742 51.252 52.037 -0.073 0.000 0.826 17 A CB 1.452 20.382 19.000 -0.118 0.000 1.332 17 A HN 0.893 nan 8.150 nan 0.000 0.457 18 E N 1.152 121.149 120.200 -0.337 0.000 2.204 18 E HA 0.243 4.592 4.350 -0.001 0.000 0.276 18 E C -0.348 176.166 176.600 -0.144 0.000 0.974 18 E CA -0.625 55.602 56.400 -0.287 0.000 0.815 18 E CB 1.479 30.757 29.700 -0.704 0.000 1.119 18 E HN 0.744 nan 8.360 nan 0.000 0.393 19 N N 1.461 120.219 118.700 0.097 0.000 2.292 19 N HA -0.055 4.685 4.740 -0.001 0.000 0.278 19 N C 0.745 176.344 175.510 0.148 0.000 1.289 19 N CA -0.096 53.064 53.050 0.183 0.000 0.934 19 N CB 0.642 39.261 38.487 0.220 0.000 1.069 19 N HN 0.256 nan 8.380 nan 0.000 0.513 20 K N -1.274 119.213 120.400 0.145 0.000 2.128 20 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 20 K C 0.756 177.383 176.600 0.045 0.000 1.050 20 K CA 1.094 57.459 56.287 0.129 0.000 0.966 20 K CB -0.703 31.863 32.500 0.109 0.000 0.759 20 K HN 0.825 nan 8.250 nan 0.000 0.454 21 T N -0.589 113.979 114.554 0.023 0.000 3.888 21 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 21 T C 1.227 175.716 174.700 -0.353 0.000 1.185 21 T CA 0.929 62.996 62.100 -0.055 0.000 0.993 21 T CB -1.426 67.484 68.868 0.070 0.000 1.014 21 T HN 0.442 nan 8.240 nan 0.000 0.593 22 G N 0.170 108.806 108.800 -0.273 0.000 2.279 22 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.269 22 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.269 22 G C 0.007 174.659 174.900 -0.413 0.000 0.992 22 G CA 0.937 45.816 45.100 -0.369 0.000 0.656 22 G HN 0.716 nan 8.290 nan 0.000 0.551 23 Y N 0.937 121.261 120.300 0.040 0.000 2.301 23 Y HA 0.500 5.050 4.550 -0.000 0.000 0.328 23 Y C -1.810 174.093 175.900 0.004 0.000 1.242 23 Y CA -2.695 55.416 58.100 0.017 0.000 1.323 23 Y CB 0.533 38.998 38.460 0.008 0.000 1.266 23 Y HN -0.036 nan 8.280 nan 0.000 0.527 24 P HA 0.289 nan 4.420 nan 0.000 0.279 24 P C -0.830 176.495 177.300 0.042 0.000 1.239 24 P CA -0.259 62.905 63.100 0.108 0.000 0.789 24 P CB 1.013 32.784 31.700 0.119 0.000 0.933 25 T N 2.585 117.156 114.554 0.028 0.000 2.900 25 T HA 0.554 4.903 4.350 -0.001 0.000 0.295 25 T C 0.122 174.781 174.700 -0.070 0.000 1.044 25 T CA -0.582 61.411 62.100 -0.180 0.000 0.995 25 T CB 0.634 69.117 68.868 -0.641 0.000 1.072 25 T HN 0.286 nan 8.240 nan 0.000 0.473 26 I N 0.019 120.519 120.570 -0.118 0.000 2.662 26 I HA 0.547 4.716 4.170 -0.001 0.000 0.291 26 I C 0.490 176.632 176.117 0.042 0.000 1.046 26 I CA -0.513 60.791 61.300 0.006 0.000 1.361 26 I CB 0.836 38.787 38.000 -0.082 0.000 1.429 26 I HN 0.361 nan 8.210 nan 0.000 0.558 27 V N 3.893 123.895 119.914 0.146 0.000 3.621 27 V HA 0.427 4.547 4.120 -0.001 0.000 0.263 27 V C 0.839 177.010 176.094 0.128 0.000 1.272 27 V CA 0.896 63.294 62.300 0.163 0.000 1.080 27 V CB 0.493 32.412 31.823 0.161 0.000 0.816 27 V HN 0.957 nan 8.190 nan 0.000 0.451 28 A N -2.022 120.892 122.820 0.158 0.000 2.515 28 A HA 0.425 4.744 4.320 -0.001 0.000 0.296 28 A C 0.555 178.263 177.584 0.207 0.000 1.094 28 A CA -0.036 52.089 52.037 0.147 0.000 0.718 28 A CB 1.209 20.288 19.000 0.131 0.000 1.307 28 A HN 0.121 nan 8.150 nan 0.000 0.408 29 c N 0.115 118.805 118.600 0.150 0.000 2.500 29 c HA 0.199 4.768 4.570 -0.001 0.000 0.273 29 c C 1.039 175.348 174.090 0.365 0.000 1.428 29 c CA 0.561 56.994 56.329 0.173 0.000 1.766 29 c CB -1.418 41.134 42.510 0.069 0.000 1.817 29 c HN 0.592 nan 8.230 nan 0.000 0.543 30 K N 0.791 121.357 120.400 0.276 0.000 2.324 30 K HA 0.496 4.815 4.320 -0.001 0.000 0.253 30 K C -0.824 175.738 176.600 -0.062 0.000 0.932 30 K CA -0.161 56.207 56.287 0.135 0.000 0.799 30 K CB 1.691 34.223 32.500 0.054 0.000 1.154 30 K HN -0.006 nan 8.250 nan 0.000 0.425 31 Q N 2.071 121.651 119.800 -0.367 0.000 2.323 31 Q HA 0.223 4.563 4.340 -0.001 0.000 0.271 31 Q C -1.809 174.010 176.000 -0.303 0.000 1.048 31 Q CA -0.608 54.910 55.803 -0.474 0.000 0.792 31 Q CB 1.818 29.888 28.738 -1.112 0.000 1.280 31 Q HN 0.535 nan 8.270 nan 0.000 0.441 32 D N 1.345 121.635 120.400 -0.185 0.000 2.255 32 D HA 0.409 5.049 4.640 -0.001 0.000 0.249 32 D C -1.071 175.146 176.300 -0.138 0.000 1.078 32 D CA -0.253 53.668 54.000 -0.132 0.000 0.896 32 D CB 0.727 41.478 40.800 -0.081 0.000 1.194 32 D HN 0.623 nan 8.370 nan 0.000 0.429 33 c N 3.728 122.259 118.600 -0.115 0.000 2.492 33 c HA 0.369 4.938 4.570 -0.001 0.000 0.284 33 c C -0.276 173.774 174.090 -0.067 0.000 1.082 33 c CA -1.060 55.211 56.329 -0.096 0.000 1.555 33 c CB -1.416 41.036 42.510 -0.096 0.000 1.798 33 c HN 0.838 nan 8.230 nan 0.000 0.413 34 N N 2.241 120.906 118.700 -0.057 0.000 2.689 34 N HA -0.145 4.594 4.740 -0.001 0.000 0.263 34 N C 1.114 176.601 175.510 -0.038 0.000 0.987 34 N CA 1.208 54.232 53.050 -0.043 0.000 0.782 34 N CB -0.786 37.679 38.487 -0.038 0.000 0.903 34 N HN 1.253 nan 8.380 nan 0.000 0.547 35 G N -2.286 106.491 108.800 -0.040 0.000 2.399 35 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.216 35 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.216 35 G C 0.285 175.164 174.900 -0.035 0.000 1.096 35 G CA 0.107 45.188 45.100 -0.033 0.000 0.650 35 G HN 0.500 nan 8.290 nan 0.000 0.512 36 T N 2.541 117.070 114.554 -0.041 0.000 2.884 36 T HA 0.524 4.874 4.350 -0.001 0.000 0.298 36 T C 0.014 174.680 174.700 -0.057 0.000 0.998 36 T CA 0.873 62.948 62.100 -0.041 0.000 1.124 36 T CB 1.573 70.416 68.868 -0.043 0.000 0.931 36 T HN 0.304 nan 8.240 nan 0.000 0.531 37 T N 4.230 118.755 114.554 -0.048 0.000 2.770 37 T HA 0.315 4.665 4.350 -0.001 0.000 0.283 37 T C -0.090 174.579 174.700 -0.051 0.000 0.988 37 T CA -0.733 61.333 62.100 -0.058 0.000 0.957 37 T CB 0.948 69.796 68.868 -0.033 0.000 0.930 37 T HN 0.537 nan 8.240 nan 0.000 0.443 38 E N 1.863 122.003 120.200 -0.101 0.000 2.204 38 E HA 0.551 4.901 4.350 -0.001 0.000 0.276 38 E C -0.551 176.104 176.600 0.091 0.000 0.974 38 E CA -0.736 55.646 56.400 -0.030 0.000 0.815 38 E CB 1.529 31.147 29.700 -0.137 0.000 1.119 38 E HN 0.370 nan 8.360 nan 0.000 0.393 39 T N 1.234 115.904 114.554 0.195 0.000 2.861 39 T HA 0.511 4.860 4.350 -0.001 0.000 0.287 39 T C -0.611 174.221 174.700 0.219 0.000 1.003 39 T CA -0.633 61.598 62.100 0.218 0.000 0.977 39 T CB 1.568 70.498 68.868 0.103 0.000 0.996 39 T HN 0.550 nan 8.240 nan 0.000 0.448 40 A N 3.912 126.822 122.820 0.150 0.000 2.302 40 A HA 0.755 5.075 4.320 -0.001 0.000 0.285 40 A C -2.415 175.145 177.584 -0.040 0.000 1.105 40 A CA -1.517 50.485 52.037 -0.059 0.000 0.816 40 A CB -0.267 18.588 19.000 -0.242 0.000 1.067 40 A HN 0.531 nan 8.150 nan 0.000 0.489 41 P HA 0.113 nan 4.420 nan 0.000 0.276 41 P C -0.599 176.668 177.300 -0.055 0.000 1.230 41 P CA -0.506 62.566 63.100 -0.047 0.000 0.776 41 P CB 0.257 31.925 31.700 -0.054 0.000 0.888 42 N N 1.866 120.545 118.700 -0.036 0.000 2.098 42 N HA -0.038 4.701 4.740 -0.001 0.000 0.268 42 N C 1.647 177.128 175.510 -0.049 0.000 1.238 42 N CA 1.970 54.998 53.050 -0.036 0.000 0.822 42 N CB -0.410 38.062 38.487 -0.025 0.000 1.063 42 N HN 0.811 nan 8.380 nan 0.000 0.471 43 G N 0.691 109.460 108.800 -0.051 0.000 2.166 43 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 43 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 43 G C 0.180 175.031 174.900 -0.081 0.000 0.986 43 G CA 0.814 45.878 45.100 -0.059 0.000 0.683 43 G HN 0.680 nan 8.290 nan 0.000 0.527 44 T N 0.902 115.396 114.554 -0.100 0.000 2.916 44 T HA 0.348 4.698 4.350 -0.001 0.000 0.303 44 T C 0.853 175.467 174.700 -0.144 0.000 1.025 44 T CA -0.145 61.873 62.100 -0.136 0.000 1.142 44 T CB 1.144 69.904 68.868 -0.180 0.000 0.947 44 T HN 0.454 nan 8.240 nan 0.000 0.544 45 R N 1.501 121.904 120.500 -0.161 0.000 2.491 45 R HA 0.398 4.738 4.340 -0.001 0.000 0.283 45 R C -0.367 175.783 176.300 -0.250 0.000 1.072 45 R CA -0.296 55.691 56.100 -0.188 0.000 1.048 45 R CB -0.112 30.072 30.300 -0.193 0.000 0.983 45 R HN 0.924 nan 8.270 nan 0.000 0.450 46 c N 2.211 120.646 118.600 -0.274 0.000 3.239 46 c HA 0.592 5.161 4.570 -0.001 0.000 0.317 46 c C -1.024 172.855 174.090 -0.352 0.000 1.310 46 c CA -1.477 54.667 56.329 -0.308 0.000 1.371 46 c CB 0.673 43.091 42.510 -0.154 0.000 1.714 46 c HN 0.628 nan 8.230 nan 0.000 0.473 47 F N 2.116 122.035 119.950 -0.052 0.000 2.396 47 F HA 0.494 5.020 4.527 -0.001 0.000 0.343 47 F C 1.322 177.089 175.800 -0.056 0.000 1.104 47 F CA -0.370 57.590 58.000 -0.067 0.000 1.161 47 F CB 1.164 40.125 39.000 -0.065 0.000 1.146 47 F HN 0.738 nan 8.300 nan 0.000 0.522 48 S N 2.797 118.566 115.700 0.116 0.000 3.940 48 S HA 0.414 4.883 4.470 -0.001 0.000 0.210 48 S C 0.564 175.197 174.600 0.055 0.000 1.419 48 S CA -0.312 57.923 58.200 0.058 0.000 0.912 48 S CB -0.554 62.656 63.200 0.017 0.000 1.489 48 S HN 0.689 nan 8.310 nan 0.000 0.469 49 I N 0.950 121.562 120.570 0.070 0.000 3.971 49 I HA 0.360 4.529 4.170 -0.001 0.000 0.303 49 I C 1.249 177.382 176.117 0.027 0.000 1.233 49 I CA 0.504 61.822 61.300 0.031 0.000 1.346 49 I CB 0.294 38.302 38.000 0.012 0.000 1.273 49 I HN 0.777 nan 8.210 nan 0.000 0.448 50 G N 1.568 110.398 108.800 0.049 0.000 2.781 50 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.683 50 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.683 50 G C -0.161 174.764 174.900 0.041 0.000 1.390 50 G CA -0.135 44.993 45.100 0.047 0.000 0.850 50 G HN 0.195 nan 8.290 nan 0.000 0.557 51 D N -0.059 120.369 120.400 0.047 0.000 2.144 51 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 51 D C 1.959 178.277 176.300 0.030 0.000 0.984 51 D CA 1.452 55.483 54.000 0.050 0.000 0.834 51 D CB 0.163 40.993 40.800 0.049 0.000 0.955 51 D HN 0.576 nan 8.370 nan 0.000 0.465 52 E N 0.658 120.869 120.200 0.018 0.000 2.033 52 E HA -0.066 4.284 4.350 -0.001 0.000 0.189 52 E C 2.256 178.848 176.600 -0.012 0.000 0.979 52 E CA 0.613 57.018 56.400 0.009 0.000 0.802 52 E CB -0.231 29.475 29.700 0.010 0.000 0.763 52 E HN 0.205 nan 8.360 nan 0.000 0.449 53 G N 2.226 111.015 108.800 -0.019 0.000 2.679 53 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.222 53 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.222 53 G C 1.598 176.439 174.900 -0.099 0.000 1.164 53 G CA 1.505 46.573 45.100 -0.054 0.000 0.769 53 G HN 0.305 nan 8.290 nan 0.000 0.610 54 L N -0.011 121.168 121.223 -0.073 0.000 2.093 54 L HA 0.151 4.490 4.340 -0.001 0.000 0.208 54 L C 2.895 179.693 176.870 -0.120 0.000 1.085 54 L CA 1.850 56.620 54.840 -0.117 0.000 0.755 54 L CB -0.365 41.660 42.059 -0.056 0.000 0.904 54 L HN 0.178 nan 8.230 nan 0.000 0.435 55 R N -0.590 119.884 120.500 -0.044 0.000 2.082 55 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 55 R C 2.326 178.596 176.300 -0.049 0.000 1.136 55 R CA 1.898 57.986 56.100 -0.019 0.000 0.935 55 R CB -0.272 30.040 30.300 0.021 0.000 0.842 55 R HN 0.325 nan 8.270 nan 0.000 0.430 56 R N 0.392 120.861 120.500 -0.052 0.000 2.170 56 R HA -0.123 4.217 4.340 -0.001 0.000 0.242 56 R C 0.757 177.011 176.300 -0.076 0.000 1.145 56 R CA 0.855 56.928 56.100 -0.046 0.000 0.984 56 R CB -0.756 29.526 30.300 -0.030 0.000 0.869 56 R HN 0.334 nan 8.270 nan 0.000 0.455 57 M N 1.760 121.245 119.600 -0.193 0.000 2.252 57 M HA 0.004 4.484 4.480 -0.001 0.000 0.348 57 M C 0.213 176.481 176.300 -0.054 0.000 1.334 57 M CA 0.612 55.741 55.300 -0.285 0.000 1.071 57 M CB 0.538 32.759 32.600 -0.632 0.000 1.763 57 M HN -0.112 nan 8.290 nan 0.000 0.452 58 T N 2.721 117.353 114.554 0.131 0.000 2.930 58 T HA 0.305 4.654 4.350 -0.001 0.000 0.306 58 T C 0.280 175.044 174.700 0.107 0.000 1.045 58 T CA -0.547 61.620 62.100 0.113 0.000 1.134 58 T CB 0.645 69.587 68.868 0.124 0.000 0.961 58 T HN 0.735 nan 8.240 nan 0.000 0.545 59 A N 3.399 126.248 122.820 0.050 0.000 2.409 59 A HA 0.470 4.789 4.320 -0.001 0.000 0.262 59 A C 1.031 178.657 177.584 0.071 0.000 1.113 59 A CA -0.541 51.517 52.037 0.034 0.000 0.790 59 A CB -0.188 18.821 19.000 0.015 0.000 1.046 59 A HN 0.930 nan 8.150 nan 0.000 0.496 60 N N -1.067 117.708 118.700 0.124 0.000 2.999 60 N HA -0.126 4.614 4.740 -0.001 0.000 0.242 60 N C -1.092 174.392 175.510 -0.042 0.000 1.016 60 N CA 0.714 53.789 53.050 0.041 0.000 0.894 60 N CB -1.219 37.264 38.487 -0.007 0.000 1.113 60 N HN 0.473 nan 8.380 nan 0.000 0.555 61 L N 1.019 122.278 121.223 0.060 0.000 2.346 61 L HA 0.559 4.899 4.340 -0.001 0.000 0.274 61 L C -2.068 174.787 176.870 -0.026 0.000 1.007 61 L CA -1.628 53.188 54.840 -0.040 0.000 0.818 61 L CB 1.344 43.368 42.059 -0.059 0.000 1.284 61 L HN -0.204 nan 8.230 nan 0.000 0.424 62 P HA 0.242 nan 4.420 nan 0.000 0.276 62 P C -1.527 175.598 177.300 -0.292 0.000 1.243 62 P CA 0.078 63.120 63.100 -0.096 0.000 0.768 62 P CB 0.276 31.906 31.700 -0.116 0.000 0.856 63 Y N 0.423 120.712 120.300 -0.018 0.000 2.549 63 Y HA 0.339 4.889 4.550 -0.001 0.000 0.339 63 Y C 0.588 176.471 175.900 -0.029 0.000 1.053 63 Y CA -0.600 57.479 58.100 -0.035 0.000 1.105 63 Y CB 1.304 39.722 38.460 -0.070 0.000 1.258 63 Y HN 0.218 nan 8.280 nan 0.000 0.478 64 D N 1.315 121.820 120.400 0.174 0.000 2.494 64 D HA 0.270 4.909 4.640 -0.001 0.000 0.217 64 D C -1.274 175.148 176.300 0.204 0.000 1.153 64 D CA 0.012 54.119 54.000 0.178 0.000 0.954 64 D CB -0.201 40.694 40.800 0.158 0.000 1.034 64 D HN 0.399 nan 8.370 nan 0.000 0.518 65 c N 5.564 124.185 118.600 0.035 0.000 2.369 65 c HA 0.471 5.041 4.570 -0.001 0.000 0.358 65 c C -2.017 172.007 174.090 -0.111 0.000 1.274 65 c CA -1.598 54.641 56.329 -0.150 0.000 1.935 65 c CB 0.903 43.005 42.510 -0.681 0.000 2.431 65 c HN 0.494 nan 8.230 nan 0.000 0.545 66 P HA 0.274 nan 4.420 nan 0.000 0.281 66 P C -0.694 176.535 177.300 -0.119 0.000 1.252 66 P CA 0.135 62.924 63.100 -0.519 0.000 0.778 66 P CB 0.627 32.082 31.700 -0.408 0.000 0.895 67 L N 2.531 123.656 121.223 -0.164 0.000 2.399 67 L HA 0.728 5.067 4.340 -0.001 0.000 0.266 67 L C 1.225 178.046 176.870 -0.082 0.000 1.114 67 L CA 0.183 55.005 54.840 -0.030 0.000 0.804 67 L CB 0.978 43.012 42.059 -0.042 0.000 1.146 67 L HN 0.554 nan 8.230 nan 0.000 0.451 68 G N 0.960 109.705 108.800 -0.091 0.000 2.663 68 G HA2 0.492 4.451 3.960 -0.001 0.000 0.299 68 G HA3 0.492 4.451 3.960 -0.001 0.000 0.299 68 G C -1.961 172.887 174.900 -0.088 0.000 1.372 68 G CA -0.407 44.647 45.100 -0.077 0.000 0.781 68 G HN 0.436 nan 8.290 nan 0.000 0.491 69 Q N -1.047 118.714 119.800 -0.065 0.000 2.347 69 Q HA 0.423 4.762 4.340 -0.001 0.000 0.271 69 Q C -0.957 175.012 176.000 -0.053 0.000 1.064 69 Q CA -0.655 55.107 55.803 -0.067 0.000 0.800 69 Q CB 2.681 31.386 28.738 -0.056 0.000 1.304 69 Q HN 0.625 nan 8.270 nan 0.000 0.438 70 c N 2.254 120.817 118.600 -0.063 0.000 2.648 70 c HA 0.340 4.909 4.570 -0.001 0.000 0.415 70 c C 0.555 174.626 174.090 -0.032 0.000 1.366 70 c CA 0.017 56.319 56.329 -0.045 0.000 1.756 70 c CB -0.907 41.566 42.510 -0.061 0.000 2.549 70 c HN 0.623 nan 8.230 nan 0.000 0.597 71 S N 3.735 119.425 115.700 -0.017 0.000 2.736 71 S HA 0.421 4.891 4.470 -0.001 0.000 0.285 71 S C -0.306 174.293 174.600 -0.002 0.000 1.163 71 S CA -0.397 57.796 58.200 -0.011 0.000 1.025 71 S CB 0.321 63.515 63.200 -0.011 0.000 1.030 71 S HN 0.886 nan 8.310 nan 0.000 0.486 72 N N 2.962 121.662 118.700 0.000 0.000 2.758 72 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 72 N C 0.894 176.413 175.510 0.016 0.000 1.076 72 N CA 2.061 55.115 53.050 0.007 0.000 0.696 72 N CB -1.407 37.083 38.487 0.006 0.000 0.979 72 N HN 2.047 nan 8.380 nan 0.000 0.550 73 G N -0.935 107.878 108.800 0.023 0.000 2.186 73 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.266 73 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.266 73 G C -0.481 174.443 174.900 0.039 0.000 0.982 73 G CA 0.793 45.917 45.100 0.041 0.000 0.670 73 G HN 0.701 nan 8.290 nan 0.000 0.533 74 D N -0.847 119.568 120.400 0.023 0.000 2.342 74 D HA 0.442 5.082 4.640 -0.001 0.000 0.243 74 D C -0.056 176.249 176.300 0.008 0.000 1.019 74 D CA -0.639 53.374 54.000 0.021 0.000 0.864 74 D CB 1.385 42.196 40.800 0.018 0.000 1.315 74 D HN 0.046 nan 8.370 nan 0.000 0.468 75 c N 2.175 120.781 118.600 0.009 0.000 2.540 75 c HA 0.194 4.763 4.570 -0.001 0.000 0.377 75 c C 0.163 174.249 174.090 -0.007 0.000 1.274 75 c CA -0.580 55.745 56.329 -0.008 0.000 1.718 75 c CB -1.522 40.987 42.510 -0.001 0.000 2.391 75 c HN 0.278 nan 8.230 nan 0.000 0.565 76 I N 8.515 129.077 120.570 -0.015 0.000 2.352 76 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 76 I C -1.972 174.133 176.117 -0.020 0.000 1.036 76 I CA -3.110 58.183 61.300 -0.011 0.000 1.336 76 I CB 0.468 38.462 38.000 -0.010 0.000 1.407 76 I HN 0.337 nan 8.210 nan 0.000 0.497 77 P HA 0.220 nan 4.420 nan 0.000 0.275 77 P C -0.145 177.139 177.300 -0.027 0.000 1.227 77 P CA -0.445 62.636 63.100 -0.032 0.000 0.781 77 P CB 0.495 32.182 31.700 -0.021 0.000 0.906 78 K N 1.535 121.910 120.400 -0.043 0.000 2.618 78 K HA 0.144 4.463 4.320 -0.001 0.000 0.207 78 K C -0.163 176.434 176.600 -0.006 0.000 1.058 78 K CA -0.362 55.912 56.287 -0.021 0.000 1.086 78 K CB -0.086 32.398 32.500 -0.027 0.000 0.827 78 K HN 0.212 nan 8.250 nan 0.000 0.481 79 E N -0.436 119.761 120.200 -0.006 0.000 2.539 79 E HA -0.229 4.121 4.350 -0.001 0.000 0.253 79 E C -0.706 175.983 176.600 0.148 0.000 1.145 79 E CA 1.601 58.051 56.400 0.084 0.000 0.738 79 E CB -2.885 26.888 29.700 0.121 0.000 1.308 79 E HN 0.727 nan 8.360 nan 0.000 0.409 80 T N -2.773 111.775 114.554 -0.011 0.000 2.942 80 T HA 0.771 5.121 4.350 -0.001 0.000 0.289 80 T C -0.251 174.303 174.700 -0.244 0.000 1.044 80 T CA -0.743 61.407 62.100 0.083 0.000 1.023 80 T CB 1.782 70.682 68.868 0.054 0.000 1.123 80 T HN 0.163 nan 8.240 nan 0.000 0.512 81 Y N -0.570 119.777 120.300 0.079 0.000 2.644 81 Y HA 0.639 5.189 4.550 -0.001 0.000 0.338 81 Y C -0.017 175.941 175.900 0.097 0.000 1.119 81 Y CA -0.903 57.246 58.100 0.081 0.000 1.060 81 Y CB 2.378 40.866 38.460 0.046 0.000 1.294 81 Y HN 0.987 nan 8.280 nan 0.000 0.472 82 E N -1.334 118.980 120.200 0.190 0.000 2.439 82 E HA 0.565 4.915 4.350 -0.001 0.000 0.279 82 E C -2.078 174.581 176.600 0.099 0.000 1.077 82 E CA -1.187 55.308 56.400 0.159 0.000 0.849 82 E CB 1.693 31.503 29.700 0.184 0.000 1.408 82 E HN 0.183 nan 8.360 nan 0.000 0.457 83 V N 1.097 121.065 119.914 0.089 0.000 2.408 83 V HA 0.238 4.358 4.120 -0.001 0.000 0.267 83 V C -0.004 176.126 176.094 0.060 0.000 1.047 83 V CA -0.487 61.856 62.300 0.072 0.000 0.937 83 V CB -0.232 31.637 31.823 0.076 0.000 0.999 83 V HN 0.735 nan 8.190 nan 0.000 0.472 84 c N 5.058 123.626 118.600 -0.053 0.000 2.407 84 c HA 0.928 5.497 4.570 -0.001 0.000 0.366 84 c C -0.220 173.969 174.090 0.164 0.000 1.213 84 c CA -1.008 55.273 56.329 -0.082 0.000 2.011 84 c CB 0.988 43.228 42.510 -0.449 0.000 2.306 84 c HN 0.863 nan 8.230 nan 0.000 0.527 85 Y N -1.350 118.915 120.300 -0.059 0.000 2.698 85 Y HA 0.809 5.359 4.550 0.000 0.000 0.332 85 Y C -0.376 175.436 175.900 -0.146 0.000 1.119 85 Y CA -1.736 56.345 58.100 -0.031 0.000 1.109 85 Y CB 0.552 39.008 38.460 -0.007 0.000 1.308 85 Y HN 0.669 nan 8.280 nan 0.000 0.499 86 R N 1.566 122.003 120.500 -0.105 0.000 2.294 86 R HA 0.448 4.787 4.340 -0.001 0.000 0.319 86 R C -0.551 175.587 176.300 -0.271 0.000 0.984 86 R CA -0.601 55.269 56.100 -0.383 0.000 0.861 86 R CB 0.817 30.884 30.300 -0.390 0.000 1.104 86 R HN 0.848 nan 8.270 nan 0.000 0.451 87 R N 2.246 122.489 120.500 -0.429 0.000 2.643 87 R HA 0.010 4.350 4.340 -0.001 0.000 0.270 87 R C -0.218 175.988 176.300 -0.157 0.000 1.061 87 R CA 0.096 56.117 56.100 -0.131 0.000 1.107 87 R CB 0.397 30.702 30.300 0.008 0.000 0.999 87 R HN 0.787 nan 8.270 nan 0.000 0.460 88 N N 1.687 120.433 118.700 0.076 0.000 2.452 88 N HA -0.035 4.704 4.740 -0.001 0.000 0.266 88 N C -0.577 175.140 175.510 0.345 0.000 1.209 88 N CA -0.335 52.795 53.050 0.133 0.000 0.929 88 N CB 0.748 39.304 38.487 0.115 0.000 1.063 88 N HN 0.389 nan 8.380 nan 0.000 0.472 89 W N 0.000 121.320 121.300 0.034 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 89 W CA 0.000 57.360 57.345 0.024 0.000 1.226 89 W CB 0.000 29.471 29.460 0.018 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535