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 1qdw_1_D DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.637 176.600 0.061 0.000 1.382 33 E CA 0.000 56.429 56.400 0.048 0.000 0.976 33 E CB 0.000 29.722 29.700 0.037 0.000 0.812 34 R N 1.196 121.741 120.500 0.075 0.000 2.532 34 R HA 0.694 5.034 4.340 -0.000 0.000 0.295 34 R C -1.047 175.331 176.300 0.129 0.000 0.968 34 R CA -0.571 55.584 56.100 0.093 0.000 0.916 34 R CB 2.903 33.254 30.300 0.085 0.000 1.124 34 R HN 0.025 nan 8.270 nan 0.000 0.463 35 V N 3.289 123.298 119.914 0.158 0.000 2.769 35 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 35 V C -1.011 175.233 176.094 0.250 0.000 1.061 35 V CA -0.697 61.744 62.300 0.236 0.000 0.931 35 V CB 2.272 34.263 31.823 0.280 0.000 1.010 35 V HN 0.451 nan 8.190 nan 0.000 0.433 36 V N 7.554 127.641 119.914 0.289 0.000 2.370 36 V HA 0.524 4.644 4.120 -0.000 0.000 0.283 36 V C -0.120 176.187 176.094 0.355 0.000 1.023 36 V CA -0.340 62.119 62.300 0.266 0.000 0.857 36 V CB 1.379 33.313 31.823 0.185 0.000 0.985 36 V HN 0.683 nan 8.190 nan 0.000 0.443 37 I N 4.525 125.300 120.570 0.342 0.000 2.382 37 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 37 I C -0.119 176.170 176.117 0.287 0.000 1.007 37 I CA -0.397 61.103 61.300 0.333 0.000 1.142 37 I CB 1.455 39.566 38.000 0.185 0.000 1.289 37 I HN 0.510 nan 8.210 nan 0.000 0.453 38 N N 8.445 127.324 118.700 0.298 0.000 2.469 38 N HA 0.238 4.978 4.740 -0.000 0.000 0.239 38 N C -0.812 174.829 175.510 0.219 0.000 1.053 38 N CA -0.354 52.874 53.050 0.297 0.000 0.937 38 N CB 0.697 39.406 38.487 0.368 0.000 1.163 38 N HN 0.369 nan 8.380 nan 0.000 0.509 39 I N 2.728 123.396 120.570 0.164 0.000 2.287 39 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 39 I C 0.665 176.846 176.117 0.106 0.000 1.069 39 I CA -0.209 61.112 61.300 0.035 0.000 1.237 39 I CB -0.277 37.715 38.000 -0.012 0.000 1.418 39 I HN 0.498 nan 8.210 nan 0.000 0.481 40 S N 4.960 120.682 115.700 0.036 0.000 3.521 40 S HA -0.226 4.244 4.470 -0.000 0.000 0.362 40 S C 1.363 176.097 174.600 0.224 0.000 1.044 40 S CA 1.101 59.401 58.200 0.167 0.000 1.091 40 S CB -1.140 62.113 63.200 0.088 0.000 0.908 40 S HN 1.244 nan 8.310 nan 0.000 0.473 41 G N -1.361 107.604 108.800 0.275 0.000 2.213 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 41 G C -0.211 174.761 174.900 0.119 0.000 0.992 41 G CA 0.002 45.207 45.100 0.175 0.000 0.632 41 G HN 0.892 nan 8.290 nan 0.000 0.511 42 L N 1.883 123.187 121.223 0.134 0.000 2.255 42 L HA 0.825 5.165 4.340 -0.000 0.000 0.289 42 L C 0.466 177.369 176.870 0.054 0.000 1.046 42 L CA -1.148 53.721 54.840 0.048 0.000 0.816 42 L CB 0.761 42.871 42.059 0.086 0.000 1.197 42 L HN 0.185 nan 8.230 nan 0.000 0.427 43 R N 4.117 124.596 120.500 -0.036 0.000 2.265 43 R HA 0.505 4.844 4.340 -0.000 0.000 0.314 43 R C -1.188 175.056 176.300 -0.093 0.000 1.053 43 R CA 0.199 56.322 56.100 0.038 0.000 0.931 43 R CB 0.493 30.822 30.300 0.048 0.000 1.024 43 R HN 0.380 nan 8.270 nan 0.000 0.457 44 F N 0.943 120.960 119.950 0.112 0.000 2.492 44 F HA 0.435 4.961 4.527 -0.000 0.000 0.327 44 F C 0.365 176.254 175.800 0.149 0.000 1.079 44 F CA -0.638 57.457 58.000 0.158 0.000 0.967 44 F CB 1.829 40.993 39.000 0.274 0.000 1.169 44 F HN 0.325 nan 8.300 nan 0.000 0.472 45 E N 0.711 121.087 120.200 0.294 0.000 2.272 45 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 45 E C -0.879 175.837 176.600 0.194 0.000 0.877 45 E CA -0.757 55.770 56.400 0.212 0.000 0.755 45 E CB 2.729 32.513 29.700 0.140 0.000 1.192 45 E HN 0.585 nan 8.360 nan 0.000 0.422 46 T N 0.989 115.640 114.554 0.161 0.000 2.731 46 T HA 0.249 4.599 4.350 -0.000 0.000 0.300 46 T C -1.501 173.253 174.700 0.090 0.000 1.283 46 T CA -0.567 61.603 62.100 0.116 0.000 1.005 46 T CB 1.494 70.416 68.868 0.092 0.000 1.420 46 T HN 0.380 nan 8.240 nan 0.000 0.503 47 Q N 1.041 120.878 119.800 0.063 0.000 2.227 47 Q HA 0.434 4.774 4.340 -0.000 0.000 0.245 47 Q C 0.709 176.733 176.000 0.040 0.000 0.926 47 Q CA -0.636 55.199 55.803 0.053 0.000 0.895 47 Q CB 1.696 30.458 28.738 0.040 0.000 1.230 47 Q HN 0.505 nan 8.270 nan 0.000 0.450 48 L N 2.900 124.150 121.223 0.044 0.000 2.042 48 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 48 L C 2.190 179.070 176.870 0.018 0.000 1.076 48 L CA 2.058 56.919 54.840 0.035 0.000 0.749 48 L CB -0.398 41.686 42.059 0.041 0.000 0.893 48 L HN 0.699 nan 8.230 nan 0.000 0.432 49 K N -2.288 118.120 120.400 0.015 0.000 2.211 49 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 49 K C 1.647 178.249 176.600 0.003 0.000 1.047 49 K CA 1.842 58.130 56.287 0.002 0.000 0.935 49 K CB -0.805 31.693 32.500 -0.004 0.000 0.728 49 K HN 0.279 nan 8.250 nan 0.000 0.452 50 T N 1.957 116.520 114.554 0.016 0.000 2.777 50 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 50 T C 1.863 176.621 174.700 0.097 0.000 1.040 50 T CA 1.213 63.336 62.100 0.039 0.000 1.141 50 T CB -0.124 68.764 68.868 0.033 0.000 0.868 50 T HN 0.141 nan 8.240 nan 0.000 0.444 51 L N 0.852 122.080 121.223 0.009 0.000 2.044 51 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 51 L C 3.005 179.968 176.870 0.155 0.000 1.075 51 L CA 1.011 55.833 54.840 -0.031 0.000 0.747 51 L CB -0.743 41.213 42.059 -0.171 0.000 0.903 51 L HN 0.204 nan 8.230 nan 0.000 0.435 52 A N -0.497 122.360 122.820 0.062 0.000 2.245 52 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 52 A C 2.150 179.734 177.584 -0.001 0.000 1.171 52 A CA 1.340 53.402 52.037 0.041 0.000 0.688 52 A CB -0.486 18.520 19.000 0.010 0.000 0.781 52 A HN 0.531 nan 8.150 nan 0.000 0.479 53 Q N -1.477 118.305 119.800 -0.029 0.000 2.046 53 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 53 Q C -0.358 175.354 176.000 -0.481 0.000 0.975 53 Q CA 0.926 56.546 55.803 -0.305 0.000 0.836 53 Q CB -0.031 28.428 28.738 -0.465 0.000 0.896 53 Q HN 0.746 nan 8.270 nan 0.000 0.428 54 F N 1.140 121.128 119.950 0.064 0.000 2.319 54 F HA 0.229 4.756 4.527 -0.000 0.000 0.356 54 F C -1.618 174.240 175.800 0.097 0.000 1.100 54 F CA -2.120 55.899 58.000 0.032 0.000 1.220 54 F CB 1.180 40.141 39.000 -0.064 0.000 1.506 54 F HN 0.017 nan 8.300 nan 0.000 0.512 55 P HA -0.205 nan 4.420 nan 0.000 0.228 55 P C 1.059 178.428 177.300 0.114 0.000 1.151 55 P CA 1.203 64.372 63.100 0.115 0.000 0.770 55 P CB 0.290 32.022 31.700 0.052 0.000 0.786 56 E N 1.188 121.465 120.200 0.128 0.000 2.216 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 56 E C 0.926 177.575 176.600 0.082 0.000 0.988 56 E CA 0.501 56.954 56.400 0.088 0.000 0.834 56 E CB -1.404 28.343 29.700 0.077 0.000 0.772 56 E HN 0.212 nan 8.360 nan 0.000 0.479 57 T N -1.800 112.832 114.554 0.129 0.000 2.766 57 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 57 T C 1.394 176.153 174.700 0.098 0.000 1.024 57 T CA -0.175 61.993 62.100 0.113 0.000 1.018 57 T CB 0.841 69.838 68.868 0.215 0.000 1.002 57 T HN 0.230 nan 8.240 nan 0.000 0.532 58 L N 0.515 121.768 121.223 0.049 0.000 1.989 58 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 58 L C 2.538 179.451 176.870 0.072 0.000 1.071 58 L CA 1.519 56.370 54.840 0.018 0.000 0.749 58 L CB -0.481 41.502 42.059 -0.128 0.000 0.890 58 L HN 0.725 nan 8.230 nan 0.000 0.431 59 L N -0.575 120.702 121.223 0.090 0.000 2.201 59 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 59 L C 2.384 179.258 176.870 0.006 0.000 1.105 59 L CA 0.967 55.802 54.840 -0.007 0.000 0.775 59 L CB -0.745 41.229 42.059 -0.141 0.000 0.913 59 L HN 0.394 nan 8.230 nan 0.000 0.440 60 G N -1.840 107.048 108.800 0.146 0.000 2.777 60 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.211 60 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.211 60 G C 0.257 175.215 174.900 0.097 0.000 1.149 60 G CA -0.098 45.098 45.100 0.161 0.000 0.785 60 G HN 0.153 nan 8.290 nan 0.000 0.536 61 D N 0.126 120.576 120.400 0.083 0.000 2.329 61 D HA 0.293 4.932 4.640 -0.000 0.000 0.232 61 D C -1.678 174.658 176.300 0.062 0.000 1.088 61 D CA -2.087 51.953 54.000 0.066 0.000 0.835 61 D CB 2.317 43.156 40.800 0.065 0.000 1.078 61 D HN -0.093 nan 8.370 nan 0.000 0.495 62 P HA -0.146 nan 4.420 nan 0.000 0.217 62 P C 1.124 178.468 177.300 0.074 0.000 1.148 62 P CA 1.119 64.252 63.100 0.056 0.000 0.828 62 P CB 0.473 32.194 31.700 0.036 0.000 0.783 63 K N 0.240 120.678 120.400 0.064 0.000 2.057 63 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 63 K C 1.841 178.498 176.600 0.094 0.000 1.050 63 K CA 1.631 57.957 56.287 0.065 0.000 0.935 63 K CB -0.377 32.151 32.500 0.048 0.000 0.715 63 K HN -0.011 nan 8.250 nan 0.000 0.439 64 K N -0.113 120.350 120.400 0.106 0.000 2.076 64 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 64 K C 2.067 178.823 176.600 0.260 0.000 1.051 64 K CA 1.453 57.828 56.287 0.147 0.000 0.949 64 K CB -0.107 32.455 32.500 0.103 0.000 0.726 64 K HN 0.203 nan 8.250 nan 0.000 0.443 65 R N 0.965 121.607 120.500 0.236 0.000 2.189 65 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 65 R C 2.174 178.786 176.300 0.519 0.000 1.074 65 R CA 1.040 57.345 56.100 0.340 0.000 0.991 65 R CB -0.505 29.797 30.300 0.002 0.000 0.883 65 R HN 0.109 nan 8.270 nan 0.000 0.457 66 M N 1.459 121.276 119.600 0.361 0.000 2.143 66 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 66 M C 2.473 178.933 176.300 0.267 0.000 1.071 66 M CA 1.789 57.272 55.300 0.304 0.000 1.088 66 M CB -0.128 32.559 32.600 0.145 0.000 1.360 66 M HN 0.192 nan 8.290 nan 0.000 0.404 67 R N -0.757 119.843 120.500 0.167 0.000 2.293 67 R HA -0.165 4.175 4.340 -0.000 0.000 0.219 67 R C 0.218 176.332 176.300 -0.310 0.000 1.091 67 R CA 1.259 57.307 56.100 -0.088 0.000 1.004 67 R CB -0.006 30.168 30.300 -0.211 0.000 0.865 67 R HN 0.512 nan 8.270 nan 0.000 0.469 68 Y N -1.697 118.704 120.300 0.168 0.000 2.612 68 Y HA 0.170 4.719 4.550 -0.000 0.000 0.250 68 Y C -0.275 175.695 175.900 0.117 0.000 1.175 68 Y CA -0.896 57.206 58.100 0.003 0.000 1.205 68 Y CB 0.324 38.531 38.460 -0.422 0.000 1.201 68 Y HN -0.082 nan 8.280 nan 0.000 0.532 69 F N 2.218 122.237 119.950 0.115 0.000 2.443 69 F HA 0.284 4.811 4.527 0.000 0.000 0.353 69 F C 0.010 175.731 175.800 -0.132 0.000 1.101 69 F CA -0.897 57.000 58.000 -0.172 0.000 1.226 69 F CB 0.600 39.478 39.000 -0.203 0.000 1.140 69 F HN -0.059 nan 8.300 nan 0.000 0.557 70 D N 8.269 128.091 120.400 -0.963 0.000 2.454 70 D HA 0.339 4.979 4.640 -0.000 0.000 0.225 70 D C -2.093 173.586 176.300 -1.035 0.000 1.081 70 D CA -2.599 50.976 54.000 -0.709 0.000 0.864 70 D CB 1.628 42.173 40.800 -0.426 0.000 1.040 70 D HN 0.204 nan 8.370 nan 0.000 0.517 71 P HA -0.073 nan 4.420 nan 0.000 0.220 71 P C 1.791 178.942 177.300 -0.249 0.000 1.148 71 P CA 0.358 63.242 63.100 -0.359 0.000 0.803 71 P CB 0.498 32.166 31.700 -0.052 0.000 0.782 72 L N -1.133 119.948 121.223 -0.238 0.000 2.083 72 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 72 L C 1.864 178.636 176.870 -0.163 0.000 1.083 72 L CA 1.737 56.478 54.840 -0.165 0.000 0.752 72 L CB -0.009 41.957 42.059 -0.154 0.000 0.899 72 L HN -0.104 nan 8.230 nan 0.000 0.433 73 R N -1.212 119.152 120.500 -0.226 0.000 2.476 73 R HA 0.086 4.426 4.340 -0.000 0.000 0.276 73 R C 0.113 176.308 176.300 -0.175 0.000 0.941 73 R CA 0.035 56.032 56.100 -0.172 0.000 1.088 73 R CB 0.275 30.479 30.300 -0.161 0.000 1.216 73 R HN 0.204 nan 8.270 nan 0.000 0.533 74 N N 2.308 120.837 118.700 -0.284 0.000 2.696 74 N HA -0.227 4.513 4.740 -0.000 0.000 0.256 74 N C -1.306 174.121 175.510 -0.138 0.000 1.031 74 N CA 1.341 54.277 53.050 -0.190 0.000 0.730 74 N CB -0.568 37.933 38.487 0.023 0.000 0.894 74 N HN 0.663 nan 8.380 nan 0.000 0.544 75 E N -1.084 118.888 120.200 -0.380 0.000 2.429 75 E HA 0.346 4.696 4.350 -0.000 0.000 0.280 75 E C -1.350 175.076 176.600 -0.291 0.000 1.068 75 E CA -0.965 55.350 56.400 -0.142 0.000 0.837 75 E CB 0.616 30.316 29.700 -0.000 0.000 1.357 75 E HN 0.099 nan 8.360 nan 0.000 0.455 76 Y N 0.438 120.846 120.300 0.180 0.000 2.342 76 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 76 Y C -0.685 175.283 175.900 0.113 0.000 1.067 76 Y CA -0.736 57.464 58.100 0.166 0.000 1.128 76 Y CB 1.379 40.023 38.460 0.307 0.000 1.200 76 Y HN 0.451 nan 8.280 nan 0.000 0.464 77 F N 4.304 124.190 119.950 -0.108 0.000 2.493 77 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 77 F C -1.966 173.640 175.800 -0.323 0.000 1.126 77 F CA -1.814 56.115 58.000 -0.118 0.000 0.937 77 F CB 0.586 39.536 39.000 -0.084 0.000 1.146 77 F HN 0.273 nan 8.300 nan 0.000 0.442 78 F N 4.620 124.122 119.950 -0.746 0.000 2.507 78 F HA 0.238 4.765 4.527 -0.000 0.000 0.328 78 F C 0.121 175.345 175.800 -0.960 0.000 1.136 78 F CA -0.977 56.632 58.000 -0.652 0.000 0.930 78 F CB 1.293 40.088 39.000 -0.342 0.000 1.166 78 F HN 0.339 nan 8.300 nan 0.000 0.436 79 D N 4.369 124.382 120.400 -0.645 0.000 2.934 79 D HA 0.178 4.818 4.640 -0.000 0.000 0.237 79 D C 0.098 176.284 176.300 -0.189 0.000 1.158 79 D CA 0.304 54.089 54.000 -0.359 0.000 0.971 79 D CB -0.067 40.685 40.800 -0.081 0.000 1.123 79 D HN 0.537 nan 8.370 nan 0.000 0.467 80 R N 0.053 120.447 120.500 -0.176 0.000 2.987 80 R HA 0.329 4.669 4.340 -0.000 0.000 0.248 80 R C 0.266 176.544 176.300 -0.037 0.000 1.264 80 R CA -1.047 54.970 56.100 -0.138 0.000 1.026 80 R CB 0.477 30.631 30.300 -0.244 0.000 1.286 80 R HN 0.039 nan 8.270 nan 0.000 0.483 81 N N 1.340 120.035 118.700 -0.010 0.000 2.365 81 N HA -0.084 4.656 4.740 -0.000 0.000 0.265 81 N C 0.262 175.842 175.510 0.116 0.000 1.288 81 N CA 0.496 53.581 53.050 0.058 0.000 0.869 81 N CB 0.692 39.222 38.487 0.072 0.000 1.071 81 N HN 0.421 nan 8.380 nan 0.000 0.480 82 R N 3.892 124.473 120.500 0.134 0.000 2.062 82 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 82 R C -0.594 175.857 176.300 0.252 0.000 1.125 82 R CA 0.983 57.209 56.100 0.209 0.000 0.966 82 R CB -0.763 29.652 30.300 0.191 0.000 0.861 82 R HN 0.596 nan 8.270 nan 0.000 0.433 83 P HA -0.070 nan 4.420 nan 0.000 0.219 83 P C 0.654 178.056 177.300 0.170 0.000 1.146 83 P CA 1.380 64.576 63.100 0.160 0.000 0.808 83 P CB 0.151 31.910 31.700 0.098 0.000 0.779 84 S N -0.887 114.943 115.700 0.217 0.000 2.406 84 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 84 S C 1.558 176.303 174.600 0.241 0.000 1.020 84 S CA 0.508 58.897 58.200 0.315 0.000 0.965 84 S CB -1.011 62.417 63.200 0.380 0.000 0.798 84 S HN 0.054 nan 8.310 nan 0.000 0.488 85 F N 2.902 122.844 119.950 -0.014 0.000 2.171 85 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 85 F C 1.957 177.597 175.800 -0.268 0.000 1.090 85 F CA 1.061 58.881 58.000 -0.301 0.000 1.293 85 F CB -0.381 38.221 39.000 -0.664 0.000 1.013 85 F HN 0.146 nan 8.300 nan 0.000 0.486 86 D N 0.096 120.487 120.400 -0.014 0.000 2.133 86 D HA -0.236 4.403 4.640 -0.000 0.000 0.195 86 D C 2.297 178.570 176.300 -0.046 0.000 0.997 86 D CA 1.639 55.675 54.000 0.060 0.000 0.840 86 D CB -0.393 40.502 40.800 0.158 0.000 0.947 86 D HN 0.385 nan 8.370 nan 0.000 0.452 87 A N 0.751 123.557 122.820 -0.023 0.000 1.968 87 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 87 A C 2.202 179.823 177.584 0.060 0.000 1.169 87 A CA 0.513 52.589 52.037 0.065 0.000 0.638 87 A CB -0.220 18.799 19.000 0.032 0.000 0.812 87 A HN 0.105 nan 8.150 nan 0.000 0.446 88 I N -0.499 119.956 120.570 -0.193 0.000 2.202 88 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 88 I C 2.427 178.344 176.117 -0.334 0.000 1.091 88 I CA 1.197 62.257 61.300 -0.399 0.000 1.368 88 I CB -1.276 36.177 38.000 -0.911 0.000 1.058 88 I HN 0.370 nan 8.210 nan 0.000 0.410 89 L N 0.283 121.094 121.223 -0.687 0.000 2.083 89 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 89 L C 2.571 179.457 176.870 0.026 0.000 1.083 89 L CA 1.726 56.343 54.840 -0.372 0.000 0.752 89 L CB -1.106 40.678 42.059 -0.459 0.000 0.899 89 L HN 0.208 nan 8.230 nan 0.000 0.433 90 Y N -1.283 118.984 120.300 -0.056 0.000 2.333 90 Y HA -0.316 4.234 4.550 -0.000 0.000 0.290 90 Y C 2.431 178.364 175.900 0.056 0.000 1.144 90 Y CA 1.788 59.899 58.100 0.018 0.000 1.228 90 Y CB -0.594 37.870 38.460 0.007 0.000 0.985 90 Y HN 0.444 nan 8.280 nan 0.000 0.542 91 Y N -0.513 119.727 120.300 -0.100 0.000 2.165 91 Y HA -0.330 4.220 4.550 -0.000 0.000 0.286 91 Y C 1.575 177.311 175.900 -0.273 0.000 1.155 91 Y CA 1.993 59.940 58.100 -0.255 0.000 1.164 91 Y CB -0.920 37.333 38.460 -0.345 0.000 0.978 91 Y HN 0.183 nan 8.280 nan 0.000 0.513 92 Y N 0.294 120.449 120.300 -0.242 0.000 2.176 92 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 92 Y C 2.654 178.466 175.900 -0.146 0.000 1.122 92 Y CA 1.769 59.801 58.100 -0.114 0.000 1.128 92 Y CB -0.926 37.541 38.460 0.011 0.000 1.005 92 Y HN 0.097 nan 8.280 nan 0.000 0.509 93 Q N -0.161 119.642 119.800 0.005 0.000 2.152 93 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 93 Q C 2.193 178.059 176.000 -0.223 0.000 0.985 93 Q CA 2.046 57.802 55.803 -0.079 0.000 0.863 93 Q CB -0.392 28.326 28.738 -0.034 0.000 0.904 93 Q HN 0.513 nan 8.270 nan 0.000 0.422 94 S N -1.091 114.317 115.700 -0.486 0.000 2.603 94 S HA 0.165 4.635 4.470 -0.000 0.000 0.220 94 S C 1.351 175.786 174.600 -0.276 0.000 0.967 94 S CA 0.289 58.189 58.200 -0.501 0.000 0.920 94 S CB 0.327 62.984 63.200 -0.905 0.000 0.773 94 S HN 0.529 nan 8.310 nan 0.000 0.529 95 G N 0.206 108.877 108.800 -0.215 0.000 2.160 95 G HA2 0.118 4.078 3.960 -0.000 0.000 0.244 95 G HA3 0.118 4.078 3.960 -0.000 0.000 0.244 95 G C 0.847 175.710 174.900 -0.062 0.000 1.022 95 G CA 0.163 45.192 45.100 -0.119 0.000 0.741 95 G HN 1.843 nan 8.290 nan 0.000 0.508 96 G N -1.380 107.211 108.800 -0.350 0.000 2.273 96 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.162 96 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.162 96 G C 0.224 175.015 174.900 -0.182 0.000 1.006 96 G CA 0.646 45.473 45.100 -0.454 0.000 0.704 96 G HN 1.129 nan 8.290 nan 0.000 0.487 97 R N 0.773 121.184 120.500 -0.149 0.000 2.220 97 R HA 0.568 4.908 4.340 -0.000 0.000 0.340 97 R C -0.620 175.808 176.300 0.213 0.000 1.076 97 R CA -0.605 55.524 56.100 0.048 0.000 0.920 97 R CB 0.200 30.526 30.300 0.043 0.000 1.062 97 R HN 0.205 nan 8.270 nan 0.000 0.469 98 L N 5.510 126.879 121.223 0.242 0.000 2.262 98 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 98 L C -1.057 175.901 176.870 0.147 0.000 1.035 98 L CA -0.170 54.786 54.840 0.194 0.000 0.820 98 L CB 0.840 42.896 42.059 -0.004 0.000 1.204 98 L HN 0.556 nan 8.230 nan 0.000 0.424 99 R N 3.991 124.579 120.500 0.146 0.000 2.750 99 R HA 0.477 4.816 4.340 -0.000 0.000 0.281 99 R C -0.820 175.385 176.300 -0.159 0.000 0.972 99 R CA -0.858 55.257 56.100 0.024 0.000 0.912 99 R CB 1.796 32.095 30.300 -0.002 0.000 1.187 99 R HN 0.648 nan 8.270 nan 0.000 0.464 100 R N 2.518 122.845 120.500 -0.289 0.000 2.265 100 R HA 0.325 4.664 4.340 -0.000 0.000 0.314 100 R C -2.096 173.891 176.300 -0.522 0.000 1.053 100 R CA -1.453 54.207 56.100 -0.734 0.000 0.931 100 R CB 0.604 30.648 30.300 -0.427 0.000 1.024 100 R HN 0.228 nan 8.270 nan 0.000 0.457 101 P HA -0.078 nan 4.420 nan 0.000 0.265 101 P C 0.752 177.913 177.300 -0.231 0.000 1.222 101 P CA -0.069 62.841 63.100 -0.317 0.000 0.767 101 P CB 1.157 32.698 31.700 -0.264 0.000 0.801 102 V N 4.113 123.932 119.914 -0.157 0.000 2.511 102 V HA -0.281 3.839 4.120 -0.000 0.000 0.257 102 V C 1.603 177.647 176.094 -0.083 0.000 1.088 102 V CA 2.541 64.777 62.300 -0.107 0.000 1.098 102 V CB -0.759 31.017 31.823 -0.077 0.000 0.674 102 V HN 0.655 nan 8.190 nan 0.000 0.470 103 N N -0.319 118.334 118.700 -0.079 0.000 2.461 103 N HA 0.003 4.742 4.740 -0.000 0.000 0.188 103 N C 0.154 175.642 175.510 -0.036 0.000 1.134 103 N CA 0.418 53.440 53.050 -0.046 0.000 0.878 103 N CB 0.225 38.693 38.487 -0.031 0.000 0.972 103 N HN 0.443 nan 8.380 nan 0.000 0.456 104 V N 1.897 121.772 119.914 -0.065 0.000 2.409 104 V HA 0.368 4.487 4.120 -0.000 0.000 0.291 104 V C -2.310 173.780 176.094 -0.007 0.000 1.020 104 V CA -1.898 60.389 62.300 -0.022 0.000 0.848 104 V CB 1.795 33.610 31.823 -0.014 0.000 0.990 104 V HN -0.060 nan 8.190 nan 0.000 0.430 105 P HA -0.002 nan 4.420 nan 0.000 0.265 105 P C 0.740 178.086 177.300 0.075 0.000 1.187 105 P CA -0.094 63.028 63.100 0.037 0.000 0.766 105 P CB 0.639 32.361 31.700 0.037 0.000 0.820 106 L N 4.172 125.431 121.223 0.061 0.000 2.042 106 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 106 L C 1.719 178.651 176.870 0.104 0.000 1.076 106 L CA 2.281 57.177 54.840 0.093 0.000 0.749 106 L CB -1.237 40.855 42.059 0.054 0.000 0.893 106 L HN 0.437 nan 8.230 nan 0.000 0.432 107 D N -0.679 119.760 120.400 0.066 0.000 2.117 107 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 107 D C 2.190 178.523 176.300 0.056 0.000 0.982 107 D CA 1.940 55.969 54.000 0.048 0.000 0.828 107 D CB -0.748 40.070 40.800 0.030 0.000 0.967 107 D HN 0.519 nan 8.370 nan 0.000 0.464 108 I N -0.494 120.122 120.570 0.075 0.000 2.142 108 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 108 I C 2.383 178.570 176.117 0.116 0.000 1.078 108 I CA 0.967 62.315 61.300 0.079 0.000 1.343 108 I CB -0.337 37.715 38.000 0.086 0.000 1.046 108 I HN -0.125 nan 8.210 nan 0.000 0.405 109 F N 1.466 121.419 119.950 0.004 0.000 2.216 109 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 109 F C 2.625 178.426 175.800 0.002 0.000 1.085 109 F CA 1.419 59.423 58.000 0.006 0.000 1.326 109 F CB -0.298 38.698 39.000 -0.006 0.000 1.027 109 F HN -0.059 nan 8.300 nan 0.000 0.497 110 S N -0.261 115.436 115.700 -0.005 0.000 2.383 110 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 110 S C 1.846 176.373 174.600 -0.122 0.000 1.026 110 S CA 1.306 59.451 58.200 -0.092 0.000 0.981 110 S CB -0.346 62.846 63.200 -0.013 0.000 0.818 110 S HN 0.433 nan 8.310 nan 0.000 0.472 111 E N 1.700 121.857 120.200 -0.071 0.000 2.150 111 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 111 E C 1.831 178.387 176.600 -0.072 0.000 0.985 111 E CA 1.113 57.480 56.400 -0.055 0.000 0.814 111 E CB -0.206 29.476 29.700 -0.030 0.000 0.752 111 E HN 0.265 nan 8.360 nan 0.000 0.466 112 E N 0.306 120.438 120.200 -0.114 0.000 2.072 112 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 112 E C 2.332 178.897 176.600 -0.058 0.000 0.985 112 E CA 0.969 57.327 56.400 -0.071 0.000 0.801 112 E CB -0.343 29.330 29.700 -0.045 0.000 0.750 112 E HN 0.420 nan 8.360 nan 0.000 0.452 113 I N 0.832 121.223 120.570 -0.299 0.000 2.163 113 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 113 I C 2.588 178.608 176.117 -0.162 0.000 1.085 113 I CA 1.277 62.399 61.300 -0.296 0.000 1.347 113 I CB -0.232 37.522 38.000 -0.409 0.000 1.044 113 I HN 0.018 nan 8.210 nan 0.000 0.408 114 R N -0.018 120.402 120.500 -0.133 0.000 2.073 114 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 114 R C 2.363 178.600 176.300 -0.104 0.000 1.134 114 R CA 1.870 57.910 56.100 -0.100 0.000 0.952 114 R CB -0.616 29.646 30.300 -0.063 0.000 0.850 114 R HN 0.267 nan 8.270 nan 0.000 0.433 115 F N 0.400 120.212 119.950 -0.229 0.000 2.126 115 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 115 F C 1.383 176.943 175.800 -0.400 0.000 1.096 115 F CA 1.449 59.250 58.000 -0.331 0.000 1.255 115 F CB -0.230 38.475 39.000 -0.492 0.000 0.997 115 F HN -0.016 nan 8.300 nan 0.000 0.479 116 Y N 0.825 120.987 120.300 -0.231 0.000 2.529 116 Y HA 0.064 4.613 4.550 -0.000 0.000 0.290 116 Y C 0.594 176.337 175.900 -0.262 0.000 1.177 116 Y CA 0.525 58.442 58.100 -0.305 0.000 1.305 116 Y CB -0.741 37.622 38.460 -0.160 0.000 1.047 116 Y HN 0.143 nan 8.280 nan 0.000 0.522 117 E N -0.157 119.944 120.200 -0.165 0.000 2.269 117 E HA -0.273 4.077 4.350 -0.000 0.000 0.223 117 E C 0.654 177.177 176.600 -0.127 0.000 1.244 117 E CA 0.201 56.519 56.400 -0.138 0.000 0.713 117 E CB -1.613 28.010 29.700 -0.128 0.000 1.178 117 E HN 0.599 nan 8.360 nan 0.000 0.370 118 L N -0.582 120.520 121.223 -0.201 0.000 2.179 118 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 118 L C 1.845 178.544 176.870 -0.285 0.000 1.096 118 L CA 0.872 55.507 54.840 -0.343 0.000 0.779 118 L CB -0.456 41.206 42.059 -0.662 0.000 0.922 118 L HN 0.328 nan 8.230 nan 0.000 0.443 119 G N 0.000 108.670 108.800 -0.216 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.009 45.100 -0.151 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925