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 3frw_1_E DATA FIRST_RESID 4 DATA SEQUENCE KIRTEEVDHL FEAILCLKNK EECYTFFEDV CTINELLSLS QRFEVAKXLT DATA SEQUENCE DKRTYLDISE KTGASTATIS RVNRSLNYGN DGYEXVFSRX KEKETA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.593 176.600 -0.012 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 I N -2.192 118.375 120.570 -0.004 0.000 3.030 5 I HA 0.144 4.314 4.170 0.000 0.000 0.270 5 I C 0.131 176.232 176.117 -0.026 0.000 1.211 5 I CA -0.204 61.088 61.300 -0.013 0.000 1.479 5 I CB 0.077 38.088 38.000 0.019 0.000 1.105 5 I HN 0.358 nan 8.210 nan 0.000 0.447 6 R N 3.923 124.419 120.500 -0.006 0.000 2.351 6 R HA 0.254 4.594 4.340 0.000 0.000 0.321 6 R C -0.256 176.021 176.300 -0.037 0.000 1.182 6 R CA 0.404 56.500 56.100 -0.007 0.000 1.011 6 R CB -0.306 30.000 30.300 0.010 0.000 1.048 6 R HN 0.551 nan 8.270 nan 0.000 0.490 7 T N -3.255 111.255 114.554 -0.073 0.000 2.821 7 T HA 0.127 4.477 4.350 0.000 0.000 0.306 7 T C 0.881 175.487 174.700 -0.157 0.000 1.313 7 T CA -0.955 61.086 62.100 -0.099 0.000 1.012 7 T CB 1.919 70.726 68.868 -0.102 0.000 1.298 7 T HN 0.427 nan 8.240 nan 0.000 0.502 8 E N 0.105 120.196 120.200 -0.182 0.000 2.204 8 E HA -0.182 4.168 4.350 0.000 0.000 0.195 8 E C 1.240 177.508 176.600 -0.553 0.000 0.990 8 E CA 1.448 57.660 56.400 -0.313 0.000 0.821 8 E CB 0.035 29.593 29.700 -0.236 0.000 0.750 8 E HN 0.690 nan 8.360 nan 0.000 0.477 9 E N -0.008 119.983 120.200 -0.348 0.000 2.046 9 E HA -0.120 4.230 4.350 0.000 0.000 0.190 9 E C 2.099 178.539 176.600 -0.267 0.000 0.982 9 E CA 1.084 57.318 56.400 -0.278 0.000 0.800 9 E CB -0.148 29.472 29.700 -0.132 0.000 0.756 9 E HN 0.093 nan 8.360 nan 0.000 0.449 10 V N 1.791 121.532 119.914 -0.289 0.000 2.343 10 V HA -0.268 3.852 4.120 0.000 0.000 0.247 10 V C 1.460 177.236 176.094 -0.529 0.000 1.051 10 V CA 1.991 64.024 62.300 -0.445 0.000 1.036 10 V CB -0.572 30.994 31.823 -0.429 0.000 0.654 10 V HN 0.208 nan 8.190 nan 0.000 0.451 11 D N -0.746 119.473 120.400 -0.301 0.000 2.133 11 D HA -0.194 4.446 4.640 0.000 0.000 0.192 11 D C 2.116 178.417 176.300 0.001 0.000 1.001 11 D CA 1.608 55.545 54.000 -0.104 0.000 0.844 11 D CB -0.349 40.394 40.800 -0.095 0.000 0.944 11 D HN 0.511 nan 8.370 nan 0.000 0.447 12 H N -0.190 118.841 119.070 -0.065 0.000 2.357 12 H HA -0.034 4.522 4.556 0.000 0.000 0.301 12 H C 2.195 177.501 175.328 -0.037 0.000 1.082 12 H CA 0.506 56.532 56.048 -0.037 0.000 1.342 12 H CB -0.846 28.895 29.762 -0.035 0.000 1.389 12 H HN 0.120 nan 8.280 nan 0.000 0.511 13 L N 0.313 121.551 121.223 0.025 0.000 2.043 13 L HA -0.183 4.157 4.340 0.000 0.000 0.212 13 L C 1.932 178.866 176.870 0.106 0.000 1.075 13 L CA 1.567 56.414 54.840 0.010 0.000 0.752 13 L CB -0.797 41.192 42.059 -0.117 0.000 0.891 13 L HN -0.027 nan 8.230 nan 0.000 0.432 14 F N 0.440 120.416 119.950 0.043 0.000 2.186 14 F HA -0.109 4.418 4.527 0.000 0.000 0.299 14 F C 2.524 178.315 175.800 -0.015 0.000 1.090 14 F CA 1.191 59.202 58.000 0.018 0.000 1.307 14 F CB -1.081 37.928 39.000 0.015 0.000 1.019 14 F HN 0.248 nan 8.300 nan 0.000 0.489 15 E N 0.058 120.370 120.200 0.186 0.000 2.097 15 E HA -0.245 4.105 4.350 0.000 0.000 0.196 15 E C 2.397 178.986 176.600 -0.017 0.000 1.000 15 E CA 1.253 57.698 56.400 0.075 0.000 0.804 15 E CB -0.305 29.441 29.700 0.077 0.000 0.740 15 E HN 0.338 nan 8.360 nan 0.000 0.454 16 A N 1.005 123.791 122.820 -0.056 0.000 1.873 16 A HA -0.162 4.158 4.320 0.000 0.000 0.215 16 A C 2.157 179.519 177.584 -0.370 0.000 1.186 16 A CA 1.086 52.980 52.037 -0.239 0.000 0.616 16 A CB -0.510 18.318 19.000 -0.286 0.000 0.823 16 A HN 0.141 nan 8.150 nan 0.000 0.442 17 I N -0.407 120.027 120.570 -0.225 0.000 2.315 17 I HA -0.222 3.948 4.170 0.000 0.000 0.248 17 I C 2.139 178.191 176.117 -0.109 0.000 1.117 17 I CA 0.942 62.131 61.300 -0.186 0.000 1.404 17 I CB -0.230 37.844 38.000 0.124 0.000 1.071 17 I HN 0.259 nan 8.210 nan 0.000 0.419 18 L N -0.461 120.726 121.223 -0.060 0.000 2.275 18 L HA -0.196 4.144 4.340 0.000 0.000 0.215 18 L C 2.363 179.191 176.870 -0.070 0.000 1.119 18 L CA 0.621 55.431 54.840 -0.051 0.000 0.790 18 L CB -0.502 41.541 42.059 -0.027 0.000 0.919 18 L HN 0.378 nan 8.230 nan 0.000 0.443 19 C N -0.320 118.915 119.300 -0.107 0.000 2.456 19 C HA 0.054 4.514 4.460 0.000 0.000 0.279 19 C C 1.422 176.345 174.990 -0.112 0.000 1.427 19 C CA -0.614 58.339 59.018 -0.108 0.000 1.778 19 C CB -1.014 26.644 27.740 -0.136 0.000 1.842 19 C HN 0.214 nan 8.230 nan 0.000 0.531 20 L N 1.514 122.654 121.223 -0.137 0.000 2.455 20 L HA 0.064 4.404 4.340 0.000 0.000 0.272 20 L C 1.191 178.035 176.870 -0.043 0.000 1.174 20 L CA 0.428 55.208 54.840 -0.100 0.000 0.869 20 L CB 0.425 42.429 42.059 -0.091 0.000 1.130 20 L HN 0.225 nan 8.230 nan 0.000 0.474 21 K N 1.835 122.222 120.400 -0.022 0.000 2.323 21 K HA 0.081 4.401 4.320 0.000 0.000 0.197 21 K C -0.164 176.441 176.600 0.009 0.000 1.043 21 K CA 0.345 56.627 56.287 -0.008 0.000 0.997 21 K CB 0.223 32.721 32.500 -0.005 0.000 0.807 21 K HN 0.804 nan 8.250 nan 0.000 0.497 22 N N -1.501 117.213 118.700 0.023 0.000 3.116 22 N HA 0.027 4.767 4.740 0.000 0.000 0.244 22 N C -0.178 175.369 175.510 0.061 0.000 1.485 22 N CA -0.881 52.192 53.050 0.038 0.000 0.884 22 N CB 0.863 39.374 38.487 0.040 0.000 1.415 22 N HN -0.301 nan 8.380 nan 0.000 0.524 23 K N -0.524 119.920 120.400 0.073 0.000 2.063 23 K HA -0.156 4.164 4.320 0.000 0.000 0.208 23 K C 0.679 177.394 176.600 0.191 0.000 1.048 23 K CA 1.578 57.926 56.287 0.101 0.000 0.928 23 K CB -0.069 32.506 32.500 0.125 0.000 0.713 23 K HN 0.544 nan 8.250 nan 0.000 0.442 24 E N 0.821 121.138 120.200 0.196 0.000 2.110 24 E HA -0.181 4.169 4.350 0.000 0.000 0.193 24 E C 1.870 178.592 176.600 0.204 0.000 0.988 24 E CA 1.160 57.699 56.400 0.233 0.000 0.804 24 E CB -0.017 29.764 29.700 0.135 0.000 0.745 24 E HN 0.483 nan 8.360 nan 0.000 0.458 25 E N 0.001 120.283 120.200 0.138 0.000 2.106 25 E HA -0.133 4.217 4.350 0.000 0.000 0.192 25 E C 2.286 178.978 176.600 0.153 0.000 0.984 25 E CA 0.920 57.388 56.400 0.114 0.000 0.806 25 E CB -0.130 29.602 29.700 0.053 0.000 0.750 25 E HN 0.236 nan 8.360 nan 0.000 0.458 26 C N 0.479 119.878 119.300 0.165 0.000 2.413 26 C HA -0.159 4.301 4.460 0.000 0.000 0.276 26 C C 2.436 177.588 174.990 0.270 0.000 1.236 26 C CA 0.522 59.704 59.018 0.273 0.000 1.735 26 C CB -1.106 26.741 27.740 0.177 0.000 2.031 26 C HN 0.434 nan 8.230 nan 0.000 0.474 27 Y N 1.508 121.937 120.300 0.216 0.000 2.128 27 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 27 Y C 2.826 178.808 175.900 0.137 0.000 1.154 27 Y CA 2.187 60.384 58.100 0.162 0.000 1.149 27 Y CB -1.300 37.217 38.460 0.095 0.000 0.976 27 Y HN 0.305 nan 8.280 nan 0.000 0.505 28 T N 0.120 114.837 114.554 0.271 0.000 2.684 28 T HA -0.252 4.098 4.350 0.000 0.000 0.267 28 T C 1.640 176.424 174.700 0.139 0.000 1.036 28 T CA 1.782 63.986 62.100 0.174 0.000 1.148 28 T CB -0.736 68.218 68.868 0.143 0.000 0.863 28 T HN 0.322 nan 8.240 nan 0.000 0.436 29 F N 0.749 120.677 119.950 -0.037 0.000 2.118 29 F HA 0.117 4.644 4.527 0.000 0.000 0.293 29 F C 1.714 177.385 175.800 -0.215 0.000 1.102 29 F CA 0.820 58.706 58.000 -0.191 0.000 1.247 29 F CB -0.448 38.336 39.000 -0.361 0.000 1.017 29 F HN 0.074 nan 8.300 nan 0.000 0.475 30 F N 0.900 120.836 119.950 -0.024 0.000 2.293 30 F HA -0.082 4.445 4.527 0.000 0.000 0.300 30 F C 2.516 178.237 175.800 -0.132 0.000 1.086 30 F CA 1.506 59.420 58.000 -0.143 0.000 1.375 30 F CB -0.845 38.133 39.000 -0.037 0.000 1.045 30 F HN 0.112 nan 8.300 nan 0.000 0.516 31 E N 0.195 120.456 120.200 0.102 0.000 2.204 31 E HA -0.196 4.154 4.350 0.000 0.000 0.194 31 E C 1.375 177.961 176.600 -0.022 0.000 0.989 31 E CA 1.240 57.684 56.400 0.073 0.000 0.824 31 E CB 0.007 29.780 29.700 0.123 0.000 0.756 31 E HN 0.263 nan 8.360 nan 0.000 0.477 32 D N -0.330 120.003 120.400 -0.112 0.000 2.137 32 D HA -0.122 4.518 4.640 0.000 0.000 0.202 32 D C 2.002 178.174 176.300 -0.213 0.000 0.970 32 D CA 1.486 55.394 54.000 -0.154 0.000 0.837 32 D CB 0.177 40.867 40.800 -0.183 0.000 0.981 32 D HN 0.266 nan 8.370 nan 0.000 0.475 33 V N -1.780 117.915 119.914 -0.364 0.000 3.052 33 V HA 0.167 4.287 4.120 0.000 0.000 0.254 33 V C 0.783 176.795 176.094 -0.137 0.000 1.100 33 V CA 0.097 62.194 62.300 -0.338 0.000 1.112 33 V CB -0.439 31.004 31.823 -0.633 0.000 0.738 33 V HN 0.015 nan 8.190 nan 0.000 0.469 34 C N 1.225 120.488 119.300 -0.062 0.000 2.719 34 C HA 0.736 5.196 4.460 0.000 0.000 0.327 34 C C 0.896 175.890 174.990 0.006 0.000 1.238 34 C CA 0.105 59.127 59.018 0.006 0.000 1.727 34 C CB 1.648 29.427 27.740 0.066 0.000 2.256 34 C HN 0.691 nan 8.230 nan 0.000 0.489 35 T N -0.603 113.958 114.554 0.011 0.000 2.816 35 T HA 0.353 4.703 4.350 0.000 0.000 0.282 35 T C 1.375 176.091 174.700 0.027 0.000 0.993 35 T CA -0.458 61.651 62.100 0.014 0.000 0.994 35 T CB 0.410 69.284 68.868 0.011 0.000 1.025 35 T HN 0.470 nan 8.240 nan 0.000 0.529 36 I N 1.341 121.928 120.570 0.029 0.000 2.118 36 I HA -0.221 3.949 4.170 0.000 0.000 0.241 36 I C 2.374 178.510 176.117 0.031 0.000 1.070 36 I CA 1.602 62.924 61.300 0.036 0.000 1.327 36 I CB -1.024 36.996 38.000 0.033 0.000 1.034 36 I HN 0.675 nan 8.210 nan 0.000 0.405 37 N N 0.942 119.656 118.700 0.023 0.000 2.223 37 N HA -0.181 4.559 4.740 0.000 0.000 0.185 37 N C 1.707 177.228 175.510 0.020 0.000 1.016 37 N CA 1.196 54.258 53.050 0.021 0.000 0.863 37 N CB -0.290 38.207 38.487 0.017 0.000 0.983 37 N HN 0.513 nan 8.380 nan 0.000 0.429 38 E N 0.314 120.526 120.200 0.020 0.000 2.072 38 E HA -0.126 4.224 4.350 0.000 0.000 0.191 38 E C 1.819 178.426 176.600 0.012 0.000 0.985 38 E CA 0.543 56.954 56.400 0.019 0.000 0.801 38 E CB -0.065 29.649 29.700 0.022 0.000 0.750 38 E HN 0.112 nan 8.360 nan 0.000 0.452 39 L N 0.937 122.168 121.223 0.013 0.000 2.072 39 L HA -0.092 4.248 4.340 0.000 0.000 0.205 39 L C 1.975 178.840 176.870 -0.009 0.000 1.079 39 L CA 1.433 56.265 54.840 -0.012 0.000 0.752 39 L CB -0.331 41.734 42.059 0.010 0.000 0.906 39 L HN 0.113 nan 8.230 nan 0.000 0.436 40 L N -1.141 120.092 121.223 0.016 0.000 2.131 40 L HA -0.186 4.154 4.340 0.000 0.000 0.210 40 L C 2.666 179.551 176.870 0.025 0.000 1.092 40 L CA 1.411 56.266 54.840 0.025 0.000 0.759 40 L CB -0.733 41.344 42.059 0.031 0.000 0.903 40 L HN 0.380 nan 8.230 nan 0.000 0.435 41 S N 0.071 115.784 115.700 0.022 0.000 2.383 41 S HA -0.090 4.380 4.470 0.000 0.000 0.227 41 S C 1.980 176.604 174.600 0.040 0.000 1.026 41 S CA 0.875 59.092 58.200 0.028 0.000 0.981 41 S CB -0.070 63.144 63.200 0.025 0.000 0.818 41 S HN 0.312 nan 8.310 nan 0.000 0.472 42 L N 0.883 122.121 121.223 0.026 0.000 2.056 42 L HA -0.027 4.313 4.340 0.000 0.000 0.207 42 L C 2.876 179.791 176.870 0.075 0.000 1.078 42 L CA 1.475 56.336 54.840 0.035 0.000 0.749 42 L CB -0.728 41.308 42.059 -0.037 0.000 0.901 42 L HN 0.400 nan 8.230 nan 0.000 0.433 43 S N -0.651 115.074 115.700 0.042 0.000 2.387 43 S HA -0.241 4.229 4.470 0.000 0.000 0.226 43 S C 1.982 176.662 174.600 0.132 0.000 1.026 43 S CA 1.313 59.563 58.200 0.083 0.000 0.972 43 S CB -0.087 63.132 63.200 0.032 0.000 0.814 43 S HN 0.427 nan 8.310 nan 0.000 0.477 44 Q N 0.611 120.461 119.800 0.083 0.000 2.030 44 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 44 Q C 2.354 178.397 176.000 0.071 0.000 0.986 44 Q CA 1.554 57.395 55.803 0.063 0.000 0.843 44 Q CB -0.180 28.579 28.738 0.034 0.000 0.904 44 Q HN 0.567 nan 8.270 nan 0.000 0.420 45 R N -0.613 119.946 120.500 0.099 0.000 2.105 45 R HA -0.158 4.182 4.340 0.000 0.000 0.239 45 R C 2.225 178.605 176.300 0.133 0.000 1.135 45 R CA 1.394 57.559 56.100 0.108 0.000 0.967 45 R CB -0.532 29.867 30.300 0.165 0.000 0.861 45 R HN 0.303 nan 8.270 nan 0.000 0.442 46 F N 2.074 122.083 119.950 0.099 0.000 2.113 46 F HA -0.166 4.361 4.527 0.000 0.000 0.297 46 F C 2.463 178.308 175.800 0.075 0.000 1.103 46 F CA 1.625 59.718 58.000 0.156 0.000 1.248 46 F CB -0.141 38.960 39.000 0.168 0.000 0.999 46 F HN -0.013 nan 8.300 nan 0.000 0.475 47 E N -0.340 119.931 120.200 0.120 0.000 2.110 47 E HA -0.173 4.177 4.350 0.000 0.000 0.193 47 E C 2.214 178.740 176.600 -0.124 0.000 0.988 47 E CA 1.458 57.846 56.400 -0.021 0.000 0.804 47 E CB -0.154 29.568 29.700 0.037 0.000 0.745 47 E HN 0.292 nan 8.360 nan 0.000 0.458 48 V N 1.211 121.059 119.914 -0.110 0.000 2.295 48 V HA -0.296 3.824 4.120 0.000 0.000 0.246 48 V C 2.454 178.407 176.094 -0.235 0.000 1.049 48 V CA 1.858 64.064 62.300 -0.157 0.000 1.024 48 V CB -0.839 30.901 31.823 -0.138 0.000 0.648 48 V HN 0.452 nan 8.190 nan 0.000 0.447 49 A N -0.260 122.352 122.820 -0.347 0.000 1.908 49 A HA -0.203 4.117 4.320 0.000 0.000 0.218 49 A C 1.660 179.065 177.584 -0.299 0.000 1.181 49 A CA 1.675 53.407 52.037 -0.508 0.000 0.627 49 A CB -0.376 17.849 19.000 -1.292 0.000 0.818 49 A HN 0.455 nan 8.150 nan 0.000 0.445 53 T N -0.189 114.309 114.554 -0.093 0.000 2.867 53 T HA -0.114 4.236 4.350 0.000 0.000 0.268 53 T C 0.824 175.471 174.700 -0.089 0.000 1.057 53 T CA 1.577 63.635 62.100 -0.069 0.000 1.136 53 T CB -0.160 68.661 68.868 -0.078 0.000 0.874 53 T HN 0.166 nan 8.240 nan 0.000 0.466 54 D N 1.361 121.685 120.400 -0.127 0.000 2.338 54 D HA 0.039 4.679 4.640 0.000 0.000 0.239 54 D C 0.548 176.811 176.300 -0.061 0.000 1.095 54 D CA 0.187 54.124 54.000 -0.104 0.000 0.888 54 D CB -0.063 40.658 40.800 -0.132 0.000 0.899 54 D HN 0.322 nan 8.370 nan 0.000 0.525 55 K N 0.251 120.627 120.400 -0.040 0.000 3.069 55 K HA -0.204 4.116 4.320 0.000 0.000 0.267 55 K C -0.048 176.550 176.600 -0.005 0.000 1.082 55 K CA 0.494 56.773 56.287 -0.014 0.000 0.782 55 K CB -1.643 30.849 32.500 -0.014 0.000 1.230 55 K HN 0.231 nan 8.250 nan 0.000 0.488 56 R N 1.167 121.662 120.500 -0.007 0.000 2.615 56 R HA 0.194 4.534 4.340 0.000 0.000 0.270 56 R C 1.177 177.510 176.300 0.055 0.000 1.081 56 R CA 0.132 56.235 56.100 0.006 0.000 1.154 56 R CB 0.288 30.578 30.300 -0.017 0.000 1.063 56 R HN 0.385 nan 8.270 nan 0.000 0.519 57 T N -1.571 113.019 114.554 0.061 0.000 2.868 57 T HA 0.095 4.445 4.350 0.000 0.000 0.292 57 T C 1.209 176.029 174.700 0.200 0.000 1.028 57 T CA -0.405 61.759 62.100 0.106 0.000 1.059 57 T CB 0.367 69.268 68.868 0.056 0.000 0.991 57 T HN 0.374 nan 8.240 nan 0.000 0.531 58 Y N 0.412 120.702 120.300 -0.016 0.000 2.274 58 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 58 Y C 2.191 178.083 175.900 -0.013 0.000 1.145 58 Y CA 0.493 58.584 58.100 -0.015 0.000 1.203 58 Y CB -0.862 37.593 38.460 -0.010 0.000 0.984 58 Y HN 0.570 nan 8.280 nan 0.000 0.533 59 L N 0.143 121.454 121.223 0.147 0.000 2.056 59 L HA -0.175 4.165 4.340 0.000 0.000 0.207 59 L C 1.838 178.732 176.870 0.040 0.000 1.078 59 L CA 1.913 56.797 54.840 0.073 0.000 0.749 59 L CB -0.761 41.328 42.059 0.050 0.000 0.901 59 L HN 0.027 nan 8.230 nan 0.000 0.433 60 D N -0.385 120.037 120.400 0.037 0.000 2.117 60 D HA -0.164 4.476 4.640 0.000 0.000 0.197 60 D C 2.330 178.628 176.300 -0.004 0.000 0.987 60 D CA 1.728 55.735 54.000 0.012 0.000 0.829 60 D CB -0.076 40.728 40.800 0.008 0.000 0.961 60 D HN 0.423 nan 8.370 nan 0.000 0.460 61 I N 0.366 120.930 120.570 -0.010 0.000 2.179 61 I HA -0.254 3.916 4.170 0.000 0.000 0.242 61 I C 2.559 178.648 176.117 -0.048 0.000 1.088 61 I CA 0.820 62.090 61.300 -0.050 0.000 1.357 61 I CB -0.256 37.683 38.000 -0.102 0.000 1.051 61 I HN -0.067 nan 8.210 nan 0.000 0.409 62 S N 0.452 116.131 115.700 -0.034 0.000 2.348 62 S HA -0.220 4.250 4.470 0.000 0.000 0.221 62 S C 1.934 176.527 174.600 -0.011 0.000 1.033 62 S CA 1.659 59.845 58.200 -0.024 0.000 1.010 62 S CB -0.240 62.960 63.200 -0.001 0.000 0.891 62 S HN 0.417 nan 8.310 nan 0.000 0.442 63 E N 0.399 120.598 120.200 -0.003 0.000 2.058 63 E HA -0.216 4.134 4.350 0.000 0.000 0.194 63 E C 2.203 178.800 176.600 -0.005 0.000 0.997 63 E CA 1.408 57.807 56.400 -0.001 0.000 0.801 63 E CB -0.186 29.516 29.700 0.003 0.000 0.746 63 E HN 0.387 nan 8.360 nan 0.000 0.450 64 K N 0.596 120.990 120.400 -0.010 0.000 2.057 64 K HA -0.100 4.220 4.320 0.000 0.000 0.206 64 K C 2.052 178.646 176.600 -0.010 0.000 1.050 64 K CA 1.894 58.174 56.287 -0.011 0.000 0.935 64 K CB -0.072 32.417 32.500 -0.018 0.000 0.715 64 K HN 0.209 nan 8.250 nan 0.000 0.439 65 T N -4.521 110.023 114.554 -0.017 0.000 3.023 65 T HA 0.262 4.612 4.350 0.000 0.000 0.253 65 T C 1.362 176.056 174.700 -0.009 0.000 1.038 65 T CA 0.323 62.415 62.100 -0.013 0.000 0.962 65 T CB 0.397 69.249 68.868 -0.026 0.000 1.018 65 T HN 0.329 nan 8.240 nan 0.000 0.521 66 G N 1.768 110.562 108.800 -0.011 0.000 2.189 66 G HA2 -0.150 3.810 3.960 0.000 0.000 0.267 66 G HA3 -0.150 3.810 3.960 0.000 0.000 0.267 66 G C 0.419 175.309 174.900 -0.015 0.000 0.975 66 G CA 0.088 45.183 45.100 -0.008 0.000 0.644 66 G HN 1.303 nan 8.290 nan 0.000 0.537 67 A N 0.437 123.239 122.820 -0.030 0.000 2.511 67 A HA 0.621 4.941 4.320 0.000 0.000 0.242 67 A C 1.143 178.700 177.584 -0.045 0.000 1.069 67 A CA 1.020 53.031 52.037 -0.044 0.000 0.763 67 A CB 0.213 19.168 19.000 -0.075 0.000 1.001 67 A HN 1.978 nan 8.150 nan 0.000 0.498 68 S N 1.979 117.659 115.700 -0.033 0.000 2.634 68 S HA 0.225 4.695 4.470 0.000 0.000 0.261 68 S C 1.180 175.757 174.600 -0.037 0.000 1.271 68 S CA 0.292 58.481 58.200 -0.019 0.000 0.985 68 S CB 0.432 63.630 63.200 -0.004 0.000 0.968 68 S HN 0.660 nan 8.310 nan 0.000 0.568 69 T N 1.457 116.017 114.554 0.010 0.000 2.720 69 T HA -0.087 4.263 4.350 0.000 0.000 0.268 69 T C 2.150 176.863 174.700 0.022 0.000 1.037 69 T CA 1.684 63.813 62.100 0.048 0.000 1.144 69 T CB -1.001 67.957 68.868 0.150 0.000 0.864 69 T HN 0.792 nan 8.240 nan 0.000 0.444 70 A N 1.102 123.935 122.820 0.021 0.000 1.908 70 A HA -0.145 4.175 4.320 0.000 0.000 0.218 70 A C 2.560 180.139 177.584 -0.008 0.000 1.181 70 A CA 2.192 54.240 52.037 0.017 0.000 0.627 70 A CB -1.240 17.769 19.000 0.015 0.000 0.818 70 A HN 0.477 nan 8.150 nan 0.000 0.445 71 T N 0.308 114.846 114.554 -0.028 0.000 2.708 71 T HA -0.095 4.255 4.350 0.000 0.000 0.266 71 T C 1.814 176.464 174.700 -0.082 0.000 1.037 71 T CA 1.558 63.635 62.100 -0.039 0.000 1.146 71 T CB -0.420 68.426 68.868 -0.036 0.000 0.865 71 T HN 0.428 nan 8.240 nan 0.000 0.435 72 I N 0.960 121.428 120.570 -0.170 0.000 2.179 72 I HA -0.197 3.974 4.170 0.000 0.000 0.242 72 I C 2.802 178.782 176.117 -0.229 0.000 1.088 72 I CA 1.071 62.178 61.300 -0.321 0.000 1.357 72 I CB -0.468 37.103 38.000 -0.715 0.000 1.051 72 I HN 0.238 nan 8.210 nan 0.000 0.409 73 S N 0.629 116.265 115.700 -0.106 0.000 2.365 73 S HA -0.277 4.193 4.470 0.000 0.000 0.225 73 S C 2.267 176.888 174.600 0.036 0.000 1.039 73 S CA 1.760 59.993 58.200 0.055 0.000 1.033 73 S CB -0.284 62.980 63.200 0.107 0.000 0.887 73 S HN 0.320 nan 8.310 nan 0.000 0.447 74 R N -0.018 120.489 120.500 0.013 0.000 2.073 74 R HA -0.054 4.286 4.340 0.000 0.000 0.234 74 R C 2.189 178.517 176.300 0.047 0.000 1.134 74 R CA 1.766 57.882 56.100 0.027 0.000 0.952 74 R CB -0.501 29.813 30.300 0.023 0.000 0.850 74 R HN 0.392 nan 8.270 nan 0.000 0.433 75 V N 1.569 121.495 119.914 0.020 0.000 2.332 75 V HA -0.272 3.848 4.120 0.000 0.000 0.248 75 V C 2.058 178.173 176.094 0.035 0.000 1.055 75 V CA 2.140 64.456 62.300 0.027 0.000 1.038 75 V CB -0.845 30.937 31.823 -0.069 0.000 0.651 75 V HN 0.470 nan 8.190 nan 0.000 0.450 76 N N 0.362 119.075 118.700 0.022 0.000 2.104 76 N HA -0.238 4.502 4.740 0.000 0.000 0.190 76 N C 1.975 177.572 175.510 0.146 0.000 1.024 76 N CA 1.886 54.982 53.050 0.077 0.000 0.853 76 N CB -0.301 38.260 38.487 0.124 0.000 1.008 76 N HN 0.420 nan 8.380 nan 0.000 0.424 77 R N -0.241 120.343 120.500 0.140 0.000 2.081 77 R HA -0.030 4.310 4.340 0.000 0.000 0.235 77 R C 1.981 178.421 176.300 0.233 0.000 1.131 77 R CA 1.737 57.944 56.100 0.178 0.000 0.960 77 R CB -0.305 30.025 30.300 0.050 0.000 0.856 77 R HN 0.157 nan 8.270 nan 0.000 0.436 78 S N 0.954 116.765 115.700 0.186 0.000 2.370 78 S HA -0.129 4.341 4.470 0.000 0.000 0.226 78 S C 1.872 176.612 174.600 0.233 0.000 1.033 78 S CA 1.274 59.601 58.200 0.212 0.000 1.011 78 S CB -0.254 63.106 63.200 0.266 0.000 0.852 78 S HN 0.295 nan 8.310 nan 0.000 0.457 79 L N 1.496 122.854 121.223 0.224 0.000 2.081 79 L HA -0.173 4.167 4.340 0.000 0.000 0.212 79 L C 2.040 178.982 176.870 0.120 0.000 1.080 79 L CA 1.124 56.068 54.840 0.174 0.000 0.754 79 L CB -0.401 41.711 42.059 0.090 0.000 0.893 79 L HN 0.355 nan 8.230 nan 0.000 0.433 80 N N -2.037 116.750 118.700 0.145 0.000 2.368 80 N HA 0.006 4.746 4.740 0.000 0.000 0.178 80 N C 0.747 176.149 175.510 -0.180 0.000 1.076 80 N CA 0.671 53.726 53.050 0.008 0.000 0.889 80 N CB 0.590 39.113 38.487 0.059 0.000 1.040 80 N HN 0.349 nan 8.380 nan 0.000 0.463 81 Y N -0.448 119.879 120.300 0.045 0.000 2.626 81 Y HA 0.389 4.939 4.550 0.000 0.000 0.248 81 Y C 1.437 177.356 175.900 0.031 0.000 1.147 81 Y CA -0.648 57.472 58.100 0.034 0.000 1.219 81 Y CB 0.865 39.344 38.460 0.032 0.000 1.279 81 Y HN -0.124 nan 8.280 nan 0.000 0.541 82 G N 0.098 108.991 108.800 0.154 0.000 2.882 82 G HA2 0.037 3.997 3.960 0.000 0.000 0.164 82 G HA3 0.037 3.997 3.960 0.000 0.000 0.164 82 G C 0.572 175.499 174.900 0.044 0.000 1.429 82 G CA -0.378 44.779 45.100 0.096 0.000 1.059 82 G HN 0.064 nan 8.290 nan 0.000 0.581 83 N N 0.718 119.423 118.700 0.008 0.000 2.270 83 N HA 0.101 4.841 4.740 0.000 0.000 0.198 83 N C -0.341 175.152 175.510 -0.029 0.000 1.117 83 N CA 0.205 53.244 53.050 -0.018 0.000 0.845 83 N CB 0.432 38.893 38.487 -0.043 0.000 0.980 83 N HN 0.406 nan 8.380 nan 0.000 0.486 84 D N -0.697 119.695 120.400 -0.013 0.000 2.911 84 D HA -0.152 4.488 4.640 0.000 0.000 0.227 84 D C 1.254 177.517 176.300 -0.062 0.000 1.164 84 D CA 0.986 54.978 54.000 -0.013 0.000 0.782 84 D CB -1.349 39.445 40.800 -0.010 0.000 1.094 84 D HN 0.452 nan 8.370 nan 0.000 0.425 85 G N -0.786 107.939 108.800 -0.125 0.000 2.403 85 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 85 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 85 G C 1.316 176.050 174.900 -0.276 0.000 1.154 85 G CA 0.550 45.523 45.100 -0.210 0.000 0.784 85 G HN 0.349 nan 8.290 nan 0.000 0.538 86 Y N 0.956 121.099 120.300 -0.262 0.000 2.128 86 Y HA 0.014 4.564 4.550 0.000 0.000 0.284 86 Y C 1.902 177.308 175.900 -0.823 0.000 1.154 86 Y CA 0.782 58.511 58.100 -0.617 0.000 1.149 86 Y CB -0.479 37.669 38.460 -0.519 0.000 0.976 86 Y HN 0.283 nan 8.280 nan 0.000 0.505 90 F N 3.864 123.888 119.950 0.123 0.000 2.126 90 F HA -0.035 4.492 4.527 0.000 0.000 0.299 90 F C 2.894 178.725 175.800 0.052 0.000 1.096 90 F CA 2.306 60.353 58.000 0.078 0.000 1.255 90 F CB -1.286 37.729 39.000 0.025 0.000 0.997 90 F HN 0.464 nan 8.300 nan 0.000 0.479 91 S N -0.152 115.680 115.700 0.220 0.000 2.383 91 S HA -0.087 4.383 4.470 0.000 0.000 0.227 91 S C 1.309 175.967 174.600 0.097 0.000 1.026 91 S CA 0.272 58.549 58.200 0.128 0.000 0.981 91 S CB -0.492 62.759 63.200 0.085 0.000 0.818 91 S HN 0.204 nan 8.310 nan 0.000 0.472 95 E N 1.506 121.734 120.200 0.046 0.000 2.028 95 E HA -0.137 4.213 4.350 0.000 0.000 0.191 95 E C 1.536 178.154 176.600 0.031 0.000 0.988 95 E CA 1.313 57.733 56.400 0.034 0.000 0.799 95 E CB 0.085 29.805 29.700 0.032 0.000 0.755 95 E HN 0.119 nan 8.360 nan 0.000 0.447 96 K N 0.795 121.217 120.400 0.037 0.000 2.209 96 K HA -0.170 4.150 4.320 0.000 0.000 0.204 96 K C 2.062 178.681 176.600 0.031 0.000 1.048 96 K CA 0.879 57.185 56.287 0.033 0.000 0.940 96 K CB 0.160 32.682 32.500 0.038 0.000 0.729 96 K HN 0.006 nan 8.250 nan 0.000 0.451 97 E N -0.192 120.028 120.200 0.034 0.000 2.208 97 E HA -0.122 4.228 4.350 0.000 0.000 0.193 97 E C 1.716 178.328 176.600 0.021 0.000 0.988 97 E CA 1.512 57.929 56.400 0.028 0.000 0.828 97 E CB 0.125 29.843 29.700 0.029 0.000 0.763 97 E HN 0.506 nan 8.360 nan 0.000 0.478 98 T N -1.245 113.321 114.554 0.020 0.000 2.995 98 T HA 0.155 4.505 4.350 0.000 0.000 0.269 98 T C 1.160 175.868 174.700 0.013 0.000 1.091 98 T CA 0.682 62.791 62.100 0.015 0.000 1.128 98 T CB -0.265 68.612 68.868 0.014 0.000 0.891 98 T HN 0.259 nan 8.240 nan 0.000 0.492 99 A N 0.000 122.829 122.820 0.015 0.000 2.254 99 A HA 0.000 4.320 4.320 0.000 0.000 0.244 99 A CA 0.000 52.045 52.037 0.013 0.000 0.836 99 A CB 0.000 19.008 19.000 0.014 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486