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 1odv_1_B DATA FIRST_RESID 26 DATA SEQUENCE LAFGAIQLDG DGNILQYNAA EGDITGRDPK QVIGKNFFKD VAPCTDSPEF DATA SEQUENCE YGKFKEGVAS GNLNTMFEYT FDYQMTPTKV KVHMKKALSG DSYWVFVKRV 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.940 176.870 0.117 0.000 1.165 26 L CA 0.000 54.881 54.840 0.068 0.000 0.813 26 L CB 0.000 42.075 42.059 0.026 0.000 0.961 27 A N 3.305 126.196 122.820 0.119 0.000 2.665 27 A HA -0.268 4.052 4.320 -0.001 0.000 0.301 27 A C -0.581 177.131 177.584 0.214 0.000 1.509 27 A CA 1.798 53.913 52.037 0.130 0.000 0.789 27 A CB -1.962 17.095 19.000 0.096 0.000 1.024 27 A HN 0.995 nan 8.150 nan 0.000 0.460 28 F N -0.020 119.953 119.950 0.038 0.000 2.577 28 F HA 0.558 5.085 4.527 -0.000 0.000 0.344 28 F C 0.592 176.442 175.800 0.083 0.000 1.145 28 F CA -0.281 57.751 58.000 0.053 0.000 0.996 28 F CB 0.783 39.794 39.000 0.019 0.000 1.248 28 F HN 0.409 nan 8.300 nan 0.000 0.447 29 G N 3.397 112.052 108.800 -0.241 0.000 2.432 29 G HA2 0.556 4.515 3.960 -0.001 0.000 0.257 29 G HA3 0.556 4.515 3.960 -0.001 0.000 0.257 29 G C -1.248 173.484 174.900 -0.279 0.000 1.238 29 G CA -0.058 44.916 45.100 -0.211 0.000 0.838 29 G HN 1.043 nan 8.290 nan 0.000 0.547 30 A N 1.787 124.526 122.820 -0.134 0.000 2.408 30 A HA 0.710 5.029 4.320 -0.001 0.000 0.295 30 A C -0.738 176.802 177.584 -0.073 0.000 1.040 30 A CA -0.532 51.517 52.037 0.020 0.000 0.707 30 A CB 1.109 20.326 19.000 0.362 0.000 1.235 30 A HN 0.669 nan 8.150 nan 0.000 0.418 31 I N 1.654 122.105 120.570 -0.199 0.000 2.499 31 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 31 I C -0.148 175.629 176.117 -0.567 0.000 1.048 31 I CA -0.377 60.711 61.300 -0.353 0.000 1.062 31 I CB 2.195 39.902 38.000 -0.487 0.000 1.238 31 I HN 0.776 nan 8.210 nan 0.000 0.426 32 Q N 6.690 125.987 119.800 -0.839 0.000 2.271 32 Q HA 0.662 5.001 4.340 -0.001 0.000 0.258 32 Q C -1.686 173.946 176.000 -0.613 0.000 0.936 32 Q CA -0.575 54.463 55.803 -1.274 0.000 0.909 32 Q CB 1.593 29.320 28.738 -1.684 0.000 1.253 32 Q HN 0.617 nan 8.270 nan 0.000 0.440 33 L N 2.764 123.733 121.223 -0.422 0.000 2.341 33 L HA 0.441 4.781 4.340 -0.001 0.000 0.267 33 L C -0.139 176.772 176.870 0.069 0.000 1.009 33 L CA -1.185 53.578 54.840 -0.130 0.000 0.819 33 L CB 1.669 43.700 42.059 -0.046 0.000 1.323 33 L HN 0.780 nan 8.230 nan 0.000 0.425 34 D N 0.624 121.100 120.400 0.127 0.000 2.447 34 D HA 0.104 4.744 4.640 -0.001 0.000 0.265 34 D C 1.135 177.710 176.300 0.458 0.000 1.250 34 D CA -0.291 53.853 54.000 0.240 0.000 1.046 34 D CB 0.841 41.721 40.800 0.134 0.000 1.095 34 D HN 0.569 nan 8.370 nan 0.000 0.555 35 G N -1.291 107.765 108.800 0.427 0.000 2.679 35 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.212 35 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.212 35 G C 0.658 175.744 174.900 0.311 0.000 1.137 35 G CA 0.155 45.444 45.100 0.316 0.000 0.787 35 G HN 0.451 nan 8.290 nan 0.000 0.534 36 D N -0.032 120.550 120.400 0.305 0.000 2.350 36 D HA 0.161 4.801 4.640 -0.001 0.000 0.213 36 D C 1.960 178.464 176.300 0.339 0.000 1.031 36 D CA 0.802 54.974 54.000 0.287 0.000 0.861 36 D CB 0.301 41.203 40.800 0.171 0.000 0.926 36 D HN 0.340 nan 8.370 nan 0.000 0.520 37 G N 1.181 110.196 108.800 0.358 0.000 2.141 37 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 37 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 37 G C 0.146 175.065 174.900 0.032 0.000 0.982 37 G CA -0.448 44.764 45.100 0.186 0.000 0.662 37 G HN 0.189 nan 8.290 nan 0.000 0.527 38 N N 0.364 119.097 118.700 0.055 0.000 2.513 38 N HA 0.325 5.065 4.740 -0.001 0.000 0.268 38 N C 0.689 176.170 175.510 -0.048 0.000 1.180 38 N CA 0.076 53.123 53.050 -0.004 0.000 0.948 38 N CB 0.869 39.363 38.487 0.012 0.000 1.083 38 N HN 0.335 nan 8.380 nan 0.000 0.455 39 I N 2.833 123.360 120.570 -0.071 0.000 2.452 39 I HA -0.009 4.161 4.170 -0.001 0.000 0.287 39 I C 1.511 177.574 176.117 -0.090 0.000 1.079 39 I CA -0.106 61.136 61.300 -0.095 0.000 1.387 39 I CB 0.628 38.592 38.000 -0.060 0.000 1.404 39 I HN 0.367 nan 8.210 nan 0.000 0.522 40 L N 5.305 126.446 121.223 -0.136 0.000 2.286 40 L HA 0.194 4.533 4.340 -0.001 0.000 0.203 40 L C 0.600 177.407 176.870 -0.104 0.000 1.068 40 L CA 0.557 55.324 54.840 -0.122 0.000 0.811 40 L CB -0.110 41.849 42.059 -0.167 0.000 0.989 40 L HN 0.626 nan 8.230 nan 0.000 0.467 41 Q N -1.285 118.428 119.800 -0.144 0.000 2.416 41 Q HA 0.435 4.775 4.340 -0.001 0.000 0.281 41 Q C -1.912 174.102 176.000 0.023 0.000 1.067 41 Q CA -0.622 55.151 55.803 -0.049 0.000 0.809 41 Q CB 3.223 31.934 28.738 -0.044 0.000 1.418 41 Q HN -0.038 nan 8.270 nan 0.000 0.411 42 Y N 2.183 122.456 120.300 -0.046 0.000 2.323 42 Y HA 0.225 4.775 4.550 -0.001 0.000 0.322 42 Y C -1.222 174.696 175.900 0.029 0.000 1.133 42 Y CA -0.842 57.241 58.100 -0.029 0.000 1.093 42 Y CB 1.040 39.474 38.460 -0.043 0.000 1.203 42 Y HN 0.811 nan 8.280 nan 0.000 0.427 43 N N 3.267 121.962 118.700 -0.009 0.000 2.413 43 N HA 0.406 5.145 4.740 -0.001 0.000 0.266 43 N C 0.782 176.339 175.510 0.078 0.000 1.238 43 N CA 0.128 53.219 53.050 0.069 0.000 0.972 43 N CB 1.163 39.698 38.487 0.080 0.000 1.210 43 N HN 0.655 nan 8.380 nan 0.000 0.547 44 A N 0.281 123.158 122.820 0.095 0.000 1.902 44 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 44 A C 2.166 179.797 177.584 0.078 0.000 1.181 44 A CA 2.223 54.319 52.037 0.097 0.000 0.623 44 A CB -1.430 17.619 19.000 0.081 0.000 0.818 44 A HN 0.895 nan 8.150 nan 0.000 0.443 45 A N -0.336 122.519 122.820 0.059 0.000 1.933 45 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 45 A C 1.972 179.571 177.584 0.025 0.000 1.175 45 A CA 2.164 54.233 52.037 0.054 0.000 0.628 45 A CB -0.456 18.587 19.000 0.073 0.000 0.814 45 A HN 0.554 nan 8.150 nan 0.000 0.444 46 E N -0.040 120.125 120.200 -0.058 0.000 2.072 46 E HA -0.042 4.308 4.350 -0.001 0.000 0.191 46 E C 2.007 178.633 176.600 0.042 0.000 0.985 46 E CA 1.516 57.834 56.400 -0.136 0.000 0.801 46 E CB -0.800 28.557 29.700 -0.573 0.000 0.750 46 E HN 0.397 nan 8.360 nan 0.000 0.452 47 G N 0.331 109.233 108.800 0.170 0.000 2.450 47 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 47 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 47 G C 1.191 176.184 174.900 0.154 0.000 1.130 47 G CA 1.034 46.299 45.100 0.275 0.000 0.760 47 G HN 0.252 nan 8.290 nan 0.000 0.557 48 D N 0.551 121.017 120.400 0.110 0.000 2.144 48 D HA -0.061 4.578 4.640 -0.001 0.000 0.199 48 D C 2.493 178.848 176.300 0.091 0.000 0.984 48 D CA 0.466 54.518 54.000 0.087 0.000 0.834 48 D CB -0.105 40.738 40.800 0.072 0.000 0.955 48 D HN 0.401 nan 8.370 nan 0.000 0.465 49 I N 0.558 121.191 120.570 0.105 0.000 2.286 49 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 49 I C 2.287 178.490 176.117 0.145 0.000 1.104 49 I CA 1.511 62.885 61.300 0.123 0.000 1.397 49 I CB -0.156 37.930 38.000 0.144 0.000 1.072 49 I HN 0.072 nan 8.210 nan 0.000 0.417 50 T N -3.073 111.578 114.554 0.162 0.000 3.022 50 T HA 0.318 4.668 4.350 -0.001 0.000 0.250 50 T C 1.572 176.333 174.700 0.102 0.000 1.060 50 T CA 0.466 62.660 62.100 0.157 0.000 1.013 50 T CB 0.779 69.766 68.868 0.197 0.000 0.982 50 T HN 0.476 nan 8.240 nan 0.000 0.508 51 G N 1.612 110.469 108.800 0.095 0.000 2.179 51 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 51 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 51 G C 0.129 175.053 174.900 0.040 0.000 0.977 51 G CA -0.124 45.009 45.100 0.056 0.000 0.641 51 G HN 0.654 nan 8.290 nan 0.000 0.533 52 R N 1.079 121.613 120.500 0.056 0.000 2.490 52 R HA 0.446 4.786 4.340 -0.001 0.000 0.280 52 R C 0.053 176.346 176.300 -0.012 0.000 1.077 52 R CA -0.577 55.511 56.100 -0.021 0.000 1.065 52 R CB 0.519 30.750 30.300 -0.115 0.000 1.003 52 R HN 0.248 nan 8.270 nan 0.000 0.470 53 D N 3.761 124.117 120.400 -0.072 0.000 2.325 53 D HA 0.093 4.732 4.640 -0.001 0.000 0.251 53 D C -1.659 174.581 176.300 -0.101 0.000 1.196 53 D CA -1.964 52.007 54.000 -0.050 0.000 0.866 53 D CB 1.364 42.134 40.800 -0.050 0.000 1.101 53 D HN 0.196 nan 8.370 nan 0.000 0.476 54 P HA -0.113 nan 4.420 nan 0.000 0.221 54 P C 1.116 178.392 177.300 -0.041 0.000 1.145 54 P CA 0.904 64.022 63.100 0.030 0.000 0.795 54 P CB 0.407 32.230 31.700 0.205 0.000 0.775 55 K N -0.671 119.708 120.400 -0.034 0.000 2.243 55 K HA -0.039 4.280 4.320 -0.001 0.000 0.201 55 K C 1.982 178.539 176.600 -0.071 0.000 1.051 55 K CA 0.697 56.962 56.287 -0.035 0.000 0.970 55 K CB -0.351 32.140 32.500 -0.015 0.000 0.755 55 K HN 0.188 nan 8.250 nan 0.000 0.465 56 Q N 1.349 121.091 119.800 -0.098 0.000 2.245 56 Q HA -0.070 4.270 4.340 -0.001 0.000 0.201 56 Q C 1.762 177.676 176.000 -0.143 0.000 0.955 56 Q CA 1.029 56.770 55.803 -0.104 0.000 0.870 56 Q CB 0.271 28.951 28.738 -0.097 0.000 0.945 56 Q HN 0.184 nan 8.270 nan 0.000 0.461 57 V N -1.324 118.454 119.914 -0.228 0.000 3.306 57 V HA 0.079 4.198 4.120 -0.001 0.000 0.264 57 V C 1.228 177.210 176.094 -0.186 0.000 1.149 57 V CA -0.188 61.949 62.300 -0.272 0.000 1.143 57 V CB -0.421 31.083 31.823 -0.533 0.000 0.767 57 V HN -0.020 nan 8.190 nan 0.000 0.476 58 I N 2.680 123.170 120.570 -0.134 0.000 2.683 58 I HA 0.376 4.546 4.170 -0.001 0.000 0.286 58 I C 1.679 177.754 176.117 -0.071 0.000 1.175 58 I CA 1.581 62.832 61.300 -0.082 0.000 1.429 58 I CB -0.429 37.541 38.000 -0.050 0.000 1.371 58 I HN 0.530 nan 8.210 nan 0.000 0.569 59 G N 5.738 114.501 108.800 -0.061 0.000 2.225 59 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 59 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 59 G C 0.554 175.422 174.900 -0.054 0.000 0.988 59 G CA -0.131 44.940 45.100 -0.048 0.000 0.625 59 G HN 0.567 nan 8.290 nan 0.000 0.527 60 K N 0.634 120.989 120.400 -0.075 0.000 2.168 60 K HA 0.284 4.603 4.320 -0.001 0.000 0.258 60 K C 0.158 176.708 176.600 -0.084 0.000 1.010 60 K CA -0.601 55.636 56.287 -0.084 0.000 0.929 60 K CB 0.483 32.917 32.500 -0.110 0.000 0.998 60 K HN 0.175 nan 8.250 nan 0.000 0.479 61 N N 2.046 120.689 118.700 -0.095 0.000 2.430 61 N HA -0.023 4.716 4.740 -0.001 0.000 0.265 61 N C 0.380 175.778 175.510 -0.186 0.000 1.100 61 N CA 0.033 53.021 53.050 -0.104 0.000 0.961 61 N CB 0.434 38.867 38.487 -0.090 0.000 1.075 61 N HN 0.483 nan 8.380 nan 0.000 0.478 62 F N 4.835 124.534 119.950 -0.418 0.000 2.075 62 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 62 F C 1.140 176.502 175.800 -0.731 0.000 1.113 62 F CA 1.588 59.206 58.000 -0.637 0.000 1.218 62 F CB -0.160 38.292 39.000 -0.914 0.000 0.984 62 F HN 0.512 nan 8.300 nan 0.000 0.472 63 F N 0.185 119.817 119.950 -0.530 0.000 2.367 63 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 63 F C 2.014 177.426 175.800 -0.647 0.000 1.094 63 F CA 0.817 58.354 58.000 -0.772 0.000 1.409 63 F CB -0.467 37.836 39.000 -1.161 0.000 1.064 63 F HN -0.146 nan 8.300 nan 0.000 0.528 64 K N -0.666 119.528 120.400 -0.342 0.000 2.367 64 K HA 0.119 4.438 4.320 -0.001 0.000 0.195 64 K C 0.530 176.960 176.600 -0.283 0.000 1.060 64 K CA 0.563 56.683 56.287 -0.278 0.000 1.022 64 K CB 0.172 32.563 32.500 -0.182 0.000 0.894 64 K HN 0.194 nan 8.250 nan 0.000 0.540 65 D N -0.334 119.886 120.400 -0.301 0.000 3.194 65 D HA 0.024 4.664 4.640 -0.001 0.000 0.290 65 D C 1.913 178.044 176.300 -0.281 0.000 1.280 65 D CA 0.278 54.132 54.000 -0.243 0.000 1.058 65 D CB -0.036 40.663 40.800 -0.168 0.000 1.241 65 D HN -0.235 nan 8.370 nan 0.000 0.421 66 V N 1.014 120.730 119.914 -0.329 0.000 2.407 66 V HA 0.113 4.233 4.120 -0.001 0.000 0.245 66 V C 1.303 177.154 176.094 -0.406 0.000 1.041 66 V CA 1.565 63.685 62.300 -0.299 0.000 1.040 66 V CB -0.240 31.421 31.823 -0.270 0.000 0.671 66 V HN 0.256 nan 8.190 nan 0.000 0.455 67 A N 0.219 122.590 122.820 -0.748 0.000 3.214 67 A HA 0.477 4.797 4.320 -0.001 0.000 0.304 67 A C -1.316 175.811 177.584 -0.762 0.000 0.969 67 A CA -0.779 50.715 52.037 -0.906 0.000 0.986 67 A CB 0.157 18.132 19.000 -1.710 0.000 1.073 67 A HN 0.352 nan 8.150 nan 0.000 0.487 68 P HA -0.135 nan 4.420 nan 0.000 0.222 68 P C 1.611 178.723 177.300 -0.312 0.000 1.147 68 P CA 1.492 64.284 63.100 -0.513 0.000 0.790 68 P CB -0.425 30.881 31.700 -0.657 0.000 0.780 69 C N -1.225 117.942 119.300 -0.220 0.000 2.449 69 C HA 0.024 4.483 4.460 -0.001 0.000 0.283 69 C C 2.463 177.545 174.990 0.153 0.000 1.453 69 C CA 1.065 60.093 59.018 0.017 0.000 1.779 69 C CB -2.497 25.328 27.740 0.141 0.000 1.779 69 C HN 0.335 nan 8.230 nan 0.000 0.546 70 T N -3.330 111.155 114.554 -0.115 0.000 3.129 70 T HA 0.023 4.373 4.350 -0.001 0.000 0.251 70 T C 0.362 175.042 174.700 -0.033 0.000 1.117 70 T CA 0.691 62.645 62.100 -0.243 0.000 1.034 70 T CB -0.570 67.688 68.868 -1.015 0.000 0.968 70 T HN 0.495 nan 8.240 nan 0.000 0.526 71 D N 3.028 123.414 120.400 -0.023 0.000 2.508 71 D HA 0.295 4.934 4.640 -0.001 0.000 0.224 71 D C -0.369 176.016 176.300 0.141 0.000 1.171 71 D CA -0.093 53.938 54.000 0.052 0.000 1.006 71 D CB -0.191 40.571 40.800 -0.062 0.000 1.073 71 D HN 0.565 nan 8.370 nan 0.000 0.513 72 S N 1.720 117.546 115.700 0.210 0.000 2.570 72 S HA 0.519 4.989 4.470 -0.001 0.000 0.270 72 S C -2.409 172.285 174.600 0.157 0.000 1.149 72 S CA -1.169 57.148 58.200 0.195 0.000 0.837 72 S CB 2.121 65.494 63.200 0.287 0.000 1.124 72 S HN -0.078 nan 8.310 nan 0.000 0.465 73 P HA -0.095 nan 4.420 nan 0.000 0.218 73 P C 1.065 178.383 177.300 0.030 0.000 1.148 73 P CA 1.169 64.289 63.100 0.033 0.000 0.822 73 P CB 0.029 31.738 31.700 0.015 0.000 0.784 74 E N -2.211 118.029 120.200 0.068 0.000 2.427 74 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 74 E C 1.237 177.748 176.600 -0.148 0.000 1.028 74 E CA 0.730 57.108 56.400 -0.037 0.000 0.864 74 E CB -0.546 29.174 29.700 0.034 0.000 0.813 74 E HN 0.283 nan 8.360 nan 0.000 0.514 75 F N -0.154 119.739 119.950 -0.095 0.000 2.009 75 F HA 0.134 4.660 4.527 -0.001 0.000 0.228 75 F C 1.888 177.753 175.800 0.109 0.000 1.168 75 F CA -0.631 57.341 58.000 -0.047 0.000 1.286 75 F CB -0.763 38.171 39.000 -0.110 0.000 1.725 75 F HN -0.172 nan 8.300 nan 0.000 0.418 76 Y N 1.552 121.956 120.300 0.174 0.000 2.151 76 Y HA -0.037 4.513 4.550 -0.001 0.000 0.284 76 Y C 2.295 178.115 175.900 -0.134 0.000 1.166 76 Y CA 1.808 59.696 58.100 -0.354 0.000 1.163 76 Y CB -1.054 37.114 38.460 -0.486 0.000 0.974 76 Y HN 0.212 nan 8.280 nan 0.000 0.511 77 G N -0.129 108.634 108.800 -0.061 0.000 2.418 77 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 77 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 77 G C 1.794 176.634 174.900 -0.100 0.000 1.158 77 G CA 0.891 45.893 45.100 -0.163 0.000 0.771 77 G HN 0.389 nan 8.290 nan 0.000 0.545 78 K N -0.560 119.831 120.400 -0.015 0.000 2.097 78 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 78 K C 2.139 178.773 176.600 0.056 0.000 1.049 78 K CA 0.995 57.283 56.287 0.001 0.000 0.933 78 K CB -0.296 32.190 32.500 -0.023 0.000 0.717 78 K HN 0.352 nan 8.250 nan 0.000 0.442 79 F N 2.563 122.503 119.950 -0.016 0.000 2.069 79 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 79 F C 1.967 177.669 175.800 -0.164 0.000 1.113 79 F CA 1.638 59.627 58.000 -0.018 0.000 1.214 79 F CB 0.022 39.057 39.000 0.058 0.000 0.978 79 F HN -0.165 nan 8.300 nan 0.000 0.474 80 K N -0.039 120.258 120.400 -0.170 0.000 2.057 80 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 80 K C 2.157 178.591 176.600 -0.277 0.000 1.049 80 K CA 1.709 57.813 56.287 -0.304 0.000 0.931 80 K CB -0.360 31.927 32.500 -0.355 0.000 0.714 80 K HN 0.426 nan 8.250 nan 0.000 0.440 81 E N 0.103 120.184 120.200 -0.199 0.000 2.077 81 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 81 E C 2.045 178.555 176.600 -0.149 0.000 0.989 81 E CA 1.193 57.506 56.400 -0.145 0.000 0.800 81 E CB -0.064 29.578 29.700 -0.097 0.000 0.746 81 E HN 0.392 nan 8.360 nan 0.000 0.452 82 G N 0.290 108.987 108.800 -0.172 0.000 2.408 82 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 82 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 82 G C 1.629 176.396 174.900 -0.221 0.000 1.150 82 G CA 0.743 45.757 45.100 -0.144 0.000 0.776 82 G HN 0.204 nan 8.290 nan 0.000 0.542 83 V N 1.605 121.230 119.914 -0.481 0.000 2.295 83 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 83 V C 3.333 179.304 176.094 -0.206 0.000 1.049 83 V CA 2.092 64.077 62.300 -0.526 0.000 1.024 83 V CB -0.902 30.394 31.823 -0.879 0.000 0.648 83 V HN 0.461 nan 8.190 nan 0.000 0.447 84 A N 0.679 123.387 122.820 -0.188 0.000 1.902 84 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 84 A C 2.350 179.900 177.584 -0.056 0.000 1.181 84 A CA 2.277 54.253 52.037 -0.102 0.000 0.623 84 A CB -0.664 18.275 19.000 -0.101 0.000 0.818 84 A HN 0.701 nan 8.150 nan 0.000 0.443 85 S N -1.673 113.994 115.700 -0.057 0.000 2.605 85 S HA 0.386 4.856 4.470 -0.001 0.000 0.217 85 S C 1.297 175.898 174.600 0.002 0.000 0.958 85 S CA 0.903 59.089 58.200 -0.024 0.000 0.919 85 S CB -0.441 62.744 63.200 -0.025 0.000 0.780 85 S HN 1.913 nan 8.310 nan 0.000 0.507 86 G N 2.846 111.656 108.800 0.017 0.000 2.225 86 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.267 86 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.267 86 G C 0.194 175.135 174.900 0.069 0.000 1.024 86 G CA 0.432 45.568 45.100 0.061 0.000 0.784 86 G HN 0.896 nan 8.290 nan 0.000 0.507 87 N N -1.231 117.503 118.700 0.058 0.000 2.307 87 N HA 0.249 4.988 4.740 -0.001 0.000 0.248 87 N C 0.301 175.860 175.510 0.082 0.000 1.322 87 N CA -0.545 52.543 53.050 0.063 0.000 0.861 87 N CB 0.086 38.598 38.487 0.040 0.000 1.303 87 N HN 0.414 nan 8.380 nan 0.000 0.498 88 L N 1.768 123.054 121.223 0.105 0.000 2.615 88 L HA 0.285 4.625 4.340 -0.001 0.000 0.271 88 L C -0.432 176.541 176.870 0.170 0.000 1.183 88 L CA 0.693 55.608 54.840 0.124 0.000 0.933 88 L CB -0.299 41.849 42.059 0.148 0.000 1.199 88 L HN 0.420 nan 8.230 nan 0.000 0.487 89 N N 2.811 121.607 118.700 0.160 0.000 3.151 89 N HA 0.234 4.973 4.740 -0.001 0.000 0.219 89 N C -1.322 174.290 175.510 0.169 0.000 1.434 89 N CA -0.035 53.117 53.050 0.170 0.000 0.767 89 N CB 0.716 39.282 38.487 0.130 0.000 1.564 89 N HN 0.652 nan 8.380 nan 0.000 0.612 90 T N 1.387 116.068 114.554 0.211 0.000 2.816 90 T HA 0.700 5.050 4.350 -0.001 0.000 0.299 90 T C -1.615 173.201 174.700 0.193 0.000 1.230 90 T CA -0.459 61.768 62.100 0.212 0.000 1.007 90 T CB 1.137 70.147 68.868 0.237 0.000 1.289 90 T HN 0.345 nan 8.240 nan 0.000 0.508 91 M N 3.710 123.403 119.600 0.154 0.000 2.271 91 M HA 0.665 5.144 4.480 -0.001 0.000 0.285 91 M C -1.976 174.365 176.300 0.069 0.000 1.059 91 M CA -0.662 54.594 55.300 -0.074 0.000 0.940 91 M CB 1.178 33.694 32.600 -0.140 0.000 1.636 91 M HN 0.721 nan 8.290 nan 0.000 0.460 92 F N 0.454 120.342 119.950 -0.103 0.000 2.773 92 F HA 0.629 5.156 4.527 -0.001 0.000 0.314 92 F C -1.406 174.376 175.800 -0.030 0.000 1.160 92 F CA -1.059 56.913 58.000 -0.047 0.000 0.920 92 F CB 0.957 39.946 39.000 -0.018 0.000 1.323 92 F HN 0.445 nan 8.300 nan 0.000 0.457 93 E N 0.576 120.904 120.200 0.212 0.000 2.277 93 E HA 0.457 4.807 4.350 -0.001 0.000 0.274 93 E C -1.900 174.924 176.600 0.373 0.000 1.022 93 E CA -0.685 55.800 56.400 0.141 0.000 0.853 93 E CB 2.124 31.871 29.700 0.079 0.000 1.086 93 E HN 0.630 nan 8.360 nan 0.000 0.397 94 Y N -0.373 119.968 120.300 0.067 0.000 2.638 94 Y HA 0.223 4.772 4.550 -0.001 0.000 0.335 94 Y C -1.002 174.914 175.900 0.026 0.000 1.155 94 Y CA -0.526 57.676 58.100 0.171 0.000 1.046 94 Y CB 2.362 41.058 38.460 0.393 0.000 1.303 94 Y HN 0.338 nan 8.280 nan 0.000 0.460 95 T N 4.280 118.821 114.554 -0.022 0.000 2.792 95 T HA 0.472 4.822 4.350 -0.001 0.000 0.280 95 T C -1.442 173.485 174.700 0.378 0.000 0.990 95 T CA -0.374 61.765 62.100 0.066 0.000 0.960 95 T CB 0.182 69.047 68.868 -0.005 0.000 0.939 95 T HN 0.209 nan 8.240 nan 0.000 0.439 96 F N 4.027 124.102 119.950 0.208 0.000 2.405 96 F HA 0.386 4.913 4.527 -0.001 0.000 0.355 96 F C 0.895 176.770 175.800 0.125 0.000 1.121 96 F CA -1.874 56.247 58.000 0.201 0.000 1.112 96 F CB 1.182 40.297 39.000 0.192 0.000 1.126 96 F HN 0.618 nan 8.300 nan 0.000 0.481 97 D N 0.568 121.137 120.400 0.282 0.000 2.567 97 D HA 0.005 4.644 4.640 -0.001 0.000 0.268 97 D C -0.620 175.770 176.300 0.151 0.000 1.448 97 D CA -0.130 53.974 54.000 0.173 0.000 0.811 97 D CB -1.034 39.846 40.800 0.132 0.000 1.192 97 D HN 0.235 nan 8.370 nan 0.000 0.488 98 Y N 2.844 123.146 120.300 0.004 0.000 2.404 98 Y HA 0.301 4.851 4.550 -0.001 0.000 0.344 98 Y C 0.645 176.521 175.900 -0.039 0.000 0.995 98 Y CA 0.138 58.214 58.100 -0.040 0.000 1.201 98 Y CB 0.323 38.723 38.460 -0.099 0.000 1.151 98 Y HN 0.031 nan 8.280 nan 0.000 0.517 99 Q N 4.609 124.144 119.800 -0.442 0.000 2.475 99 Q HA -0.245 4.095 4.340 -0.001 0.000 0.280 99 Q C -0.974 174.930 176.000 -0.159 0.000 1.234 99 Q CA 1.207 56.774 55.803 -0.392 0.000 0.873 99 Q CB -1.509 26.877 28.738 -0.588 0.000 1.256 99 Q HN 0.793 nan 8.270 nan 0.000 0.475 100 M N -4.294 115.265 119.600 -0.069 0.000 2.534 100 M HA 0.465 4.945 4.480 -0.001 0.000 0.280 100 M C -0.637 175.679 176.300 0.026 0.000 1.217 100 M CA -0.997 54.303 55.300 0.000 0.000 0.893 100 M CB 1.629 34.260 32.600 0.051 0.000 1.730 100 M HN -0.155 nan 8.290 nan 0.000 0.483 101 T N 2.846 117.420 114.554 0.032 0.000 2.934 101 T HA 0.234 4.584 4.350 -0.001 0.000 0.306 101 T C -2.436 172.304 174.700 0.066 0.000 1.042 101 T CA -0.028 62.095 62.100 0.039 0.000 1.145 101 T CB -0.249 68.639 68.868 0.034 0.000 0.982 101 T HN 0.432 nan 8.240 nan 0.000 0.544 102 P HA 0.141 nan 4.420 nan 0.000 0.263 102 P C -0.645 176.703 177.300 0.079 0.000 1.195 102 P CA 0.116 63.266 63.100 0.084 0.000 0.762 102 P CB 0.327 32.062 31.700 0.058 0.000 0.799 103 T N 4.008 118.626 114.554 0.106 0.000 2.881 103 T HA 0.263 4.613 4.350 -0.001 0.000 0.291 103 T C -0.298 174.412 174.700 0.017 0.000 0.990 103 T CA -0.919 61.223 62.100 0.071 0.000 0.976 103 T CB 0.959 69.889 68.868 0.104 0.000 0.970 103 T HN 0.161 nan 8.240 nan 0.000 0.438 104 K N 2.603 122.998 120.400 -0.009 0.000 2.339 104 K HA 0.538 4.858 4.320 -0.001 0.000 0.286 104 K C 0.122 176.667 176.600 -0.091 0.000 1.050 104 K CA -0.540 55.721 56.287 -0.043 0.000 0.956 104 K CB 0.741 33.231 32.500 -0.017 0.000 0.990 104 K HN 0.478 nan 8.250 nan 0.000 0.475 105 V N -0.551 119.262 119.914 -0.168 0.000 3.102 105 V HA 0.510 4.629 4.120 -0.001 0.000 0.312 105 V C -0.843 175.149 176.094 -0.171 0.000 1.135 105 V CA -1.198 60.971 62.300 -0.218 0.000 1.022 105 V CB 1.918 33.462 31.823 -0.464 0.000 1.056 105 V HN 0.682 nan 8.190 nan 0.000 0.436 106 K N 1.445 121.753 120.400 -0.154 0.000 2.235 106 K HA 0.758 5.078 4.320 -0.001 0.000 0.266 106 K C -1.559 174.886 176.600 -0.259 0.000 0.980 106 K CA -0.527 55.648 56.287 -0.188 0.000 0.849 106 K CB 1.853 34.276 32.500 -0.129 0.000 1.098 106 K HN 0.723 nan 8.250 nan 0.000 0.445 107 V N 4.616 124.243 119.914 -0.478 0.000 2.555 107 V HA 0.340 4.460 4.120 -0.001 0.000 0.302 107 V C -0.530 175.223 176.094 -0.568 0.000 1.038 107 V CA -0.862 61.114 62.300 -0.539 0.000 0.887 107 V CB 1.573 32.836 31.823 -0.933 0.000 0.991 107 V HN 0.796 nan 8.190 nan 0.000 0.434 108 H N 4.841 123.823 119.070 -0.146 0.000 2.469 108 H HA 0.605 5.161 4.556 -0.001 0.000 0.342 108 H C -0.822 174.576 175.328 0.117 0.000 1.115 108 H CA -0.597 55.471 56.048 0.034 0.000 1.204 108 H CB 2.114 32.034 29.762 0.264 0.000 1.492 108 H HN 0.454 nan 8.280 nan 0.000 0.499 109 M N 2.859 122.632 119.600 0.289 0.000 2.383 109 M HA 0.360 4.840 4.480 -0.001 0.000 0.325 109 M C -0.597 175.918 176.300 0.357 0.000 1.092 109 M CA -0.810 54.682 55.300 0.319 0.000 0.961 109 M CB 2.010 34.824 32.600 0.357 0.000 1.672 109 M HN 0.255 nan 8.290 nan 0.000 0.438 110 K N 3.188 123.820 120.400 0.387 0.000 2.513 110 K HA 0.352 4.672 4.320 -0.001 0.000 0.251 110 K C -1.005 175.827 176.600 0.387 0.000 0.939 110 K CA -0.750 55.758 56.287 0.369 0.000 0.793 110 K CB 2.597 35.346 32.500 0.416 0.000 1.241 110 K HN 0.681 nan 8.250 nan 0.000 0.431 111 K N 0.594 121.186 120.400 0.322 0.000 2.319 111 K HA 0.398 4.718 4.320 -0.001 0.000 0.265 111 K C -0.031 176.678 176.600 0.182 0.000 1.000 111 K CA -0.275 56.170 56.287 0.264 0.000 0.943 111 K CB 0.692 33.315 32.500 0.204 0.000 0.950 111 K HN 0.524 nan 8.250 nan 0.000 0.485 112 A N 3.633 126.506 122.820 0.089 0.000 2.440 112 A HA 0.168 4.488 4.320 -0.001 0.000 0.251 112 A C 1.113 178.722 177.584 0.041 0.000 1.089 112 A CA -0.644 51.472 52.037 0.132 0.000 0.779 112 A CB 0.004 19.093 19.000 0.149 0.000 1.022 112 A HN 0.859 nan 8.150 nan 0.000 0.492 113 L N 1.747 122.998 121.223 0.047 0.000 2.291 113 L HA -0.007 4.333 4.340 -0.001 0.000 0.214 113 L C 1.043 177.923 176.870 0.017 0.000 1.120 113 L CA 1.107 55.962 54.840 0.025 0.000 0.799 113 L CB -0.347 41.722 42.059 0.017 0.000 0.925 113 L HN 0.806 nan 8.230 nan 0.000 0.446 114 S N -0.613 115.101 115.700 0.024 0.000 2.502 114 S HA 0.747 5.216 4.470 -0.001 0.000 0.304 114 S C 0.041 174.651 174.600 0.016 0.000 1.097 114 S CA -0.147 58.065 58.200 0.020 0.000 1.045 114 S CB 2.245 65.461 63.200 0.027 0.000 1.019 114 S HN 0.399 nan 8.310 nan 0.000 0.481 115 G N 2.331 111.131 108.800 0.001 0.000 2.725 115 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.220 115 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.220 115 G C -0.865 174.001 174.900 -0.056 0.000 1.357 115 G CA -0.052 45.042 45.100 -0.010 0.000 0.866 115 G HN 0.766 nan 8.290 nan 0.000 0.548 116 D N 0.736 121.096 120.400 -0.067 0.000 2.615 116 D HA 0.409 5.048 4.640 -0.001 0.000 0.236 116 D C 1.079 177.244 176.300 -0.224 0.000 1.233 116 D CA 0.756 54.695 54.000 -0.102 0.000 0.829 116 D CB 0.319 41.113 40.800 -0.009 0.000 1.024 116 D HN 0.827 nan 8.370 nan 0.000 0.490 117 S N -0.736 114.740 115.700 -0.374 0.000 2.715 117 S HA 0.752 5.221 4.470 -0.001 0.000 0.307 117 S C -0.916 173.205 174.600 -0.798 0.000 1.119 117 S CA -0.699 57.252 58.200 -0.416 0.000 0.937 117 S CB 1.733 64.806 63.200 -0.213 0.000 1.150 117 S HN 0.031 nan 8.310 nan 0.000 0.521 118 Y N -1.428 118.876 120.300 0.006 0.000 2.524 118 Y HA 0.641 5.191 4.550 -0.001 0.000 0.347 118 Y C -1.317 174.543 175.900 -0.068 0.000 1.005 118 Y CA -0.808 57.364 58.100 0.120 0.000 1.025 118 Y CB 1.419 40.038 38.460 0.264 0.000 1.275 118 Y HN 0.775 nan 8.280 nan 0.000 0.460 119 W N 1.382 122.735 121.300 0.087 0.000 2.736 119 W HA 0.782 5.442 4.660 -0.000 0.000 0.335 119 W C -1.419 174.873 176.519 -0.379 0.000 1.059 119 W CA -0.913 56.270 57.345 -0.269 0.000 1.226 119 W CB 1.855 31.038 29.460 -0.461 0.000 1.416 119 W HN 0.158 nan 8.180 nan 0.000 0.505 120 V N 3.757 123.452 119.914 -0.365 0.000 2.448 120 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 120 V C -0.870 174.906 176.094 -0.530 0.000 1.025 120 V CA -0.948 61.162 62.300 -0.316 0.000 0.859 120 V CB 0.698 32.353 31.823 -0.280 0.000 0.988 120 V HN 0.265 nan 8.190 nan 0.000 0.431 121 F N 3.294 123.252 119.950 0.014 0.000 2.532 121 F HA 0.809 5.336 4.527 -0.001 0.000 0.321 121 F C -0.094 175.582 175.800 -0.206 0.000 1.089 121 F CA -1.009 56.861 58.000 -0.217 0.000 0.926 121 F CB 2.198 41.078 39.000 -0.200 0.000 1.168 121 F HN 0.163 nan 8.300 nan 0.000 0.459 122 V N 2.475 122.269 119.914 -0.200 0.000 2.686 122 V HA 0.503 4.623 4.120 -0.001 0.000 0.306 122 V C -0.802 175.226 176.094 -0.110 0.000 1.065 122 V CA -1.100 61.145 62.300 -0.091 0.000 0.894 122 V CB 2.104 33.952 31.823 0.042 0.000 1.004 122 V HN 0.724 nan 8.190 nan 0.000 0.424 123 K N 3.252 123.647 120.400 -0.008 0.000 2.422 123 K HA 0.638 4.958 4.320 -0.001 0.000 0.251 123 K C -0.429 176.178 176.600 0.011 0.000 0.933 123 K CA -0.914 55.415 56.287 0.069 0.000 0.798 123 K CB 2.139 34.749 32.500 0.182 0.000 1.238 123 K HN 0.663 nan 8.250 nan 0.000 0.428 124 R N 1.560 122.076 120.500 0.027 0.000 2.623 124 R HA 0.072 4.411 4.340 -0.001 0.000 0.271 124 R C 0.584 176.887 176.300 0.005 0.000 1.043 124 R CA -0.364 55.740 56.100 0.006 0.000 1.083 124 R CB 0.395 30.710 30.300 0.025 0.000 0.974 124 R HN 0.460 nan 8.270 nan 0.000 0.436 125 V N 0.000 119.906 119.914 -0.013 0.000 2.409 125 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 125 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 125 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556