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 2xiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNCPLEDI FQWQPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.432 176.300 0.220 0.000 1.140 1 M CA 0.000 55.398 55.300 0.164 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 5.486 126.180 120.570 0.206 0.000 2.378 2 I HA 0.525 4.696 4.170 0.001 0.000 0.291 2 I C -0.662 175.548 176.117 0.156 0.000 0.992 2 I CA -0.674 60.759 61.300 0.223 0.000 1.154 2 I CB 1.644 39.797 38.000 0.255 0.000 1.315 2 I HN 0.648 nan 8.210 nan 0.000 0.448 3 I N 5.903 126.546 120.570 0.122 0.000 2.353 3 I HA 0.224 4.395 4.170 0.001 0.000 0.293 3 I C -0.234 175.930 176.117 0.079 0.000 0.992 3 I CA -0.378 60.967 61.300 0.076 0.000 1.268 3 I CB 1.249 39.266 38.000 0.029 0.000 1.387 3 I HN 0.667 nan 8.210 nan 0.000 0.478 4 N N 4.479 123.201 118.700 0.037 0.000 2.292 4 N HA 0.335 5.076 4.740 0.001 0.000 0.303 4 N C -0.694 174.737 175.510 -0.131 0.000 1.140 4 N CA -0.798 52.199 53.050 -0.087 0.000 0.788 4 N CB 1.155 39.603 38.487 -0.065 0.000 1.361 4 N HN 0.327 nan 8.380 nan 0.000 0.489 5 N N 1.045 119.612 118.700 -0.221 0.000 2.328 5 N HA 0.076 4.816 4.740 0.001 0.000 0.247 5 N C 0.485 175.889 175.510 -0.177 0.000 1.165 5 N CA -0.145 52.809 53.050 -0.159 0.000 0.873 5 N CB 0.223 38.631 38.487 -0.132 0.000 1.125 5 N HN 0.530 nan 8.380 nan 0.000 0.513 6 L N 1.542 122.632 121.223 -0.220 0.000 2.046 6 L HA -0.065 4.276 4.340 0.001 0.000 0.208 6 L C 2.263 179.085 176.870 -0.079 0.000 1.077 6 L CA 1.908 56.650 54.840 -0.164 0.000 0.747 6 L CB -0.339 41.644 42.059 -0.127 0.000 0.896 6 L HN 0.036 nan 8.230 nan 0.000 0.432 7 K N -0.626 119.737 120.400 -0.061 0.000 2.009 7 K HA -0.224 4.096 4.320 0.001 0.000 0.210 7 K C 2.253 178.831 176.600 -0.037 0.000 1.049 7 K CA 2.086 58.351 56.287 -0.038 0.000 0.929 7 K CB -0.395 32.085 32.500 -0.033 0.000 0.714 7 K HN 0.425 nan 8.250 nan 0.000 0.440 8 L N 0.901 122.097 121.223 -0.045 0.000 2.012 8 L HA -0.203 4.137 4.340 0.001 0.000 0.210 8 L C 2.357 179.206 176.870 -0.036 0.000 1.073 8 L CA 1.323 56.140 54.840 -0.038 0.000 0.748 8 L CB -0.178 41.856 42.059 -0.042 0.000 0.891 8 L HN 0.307 nan 8.230 nan 0.000 0.431 9 I N -0.966 119.575 120.570 -0.047 0.000 2.252 9 I HA -0.306 3.864 4.170 0.001 0.000 0.245 9 I C 2.737 178.840 176.117 -0.023 0.000 1.102 9 I CA 1.019 62.296 61.300 -0.038 0.000 1.385 9 I CB -0.380 37.589 38.000 -0.053 0.000 1.064 9 I HN 0.248 nan 8.210 nan 0.000 0.414 10 R N 1.268 121.754 120.500 -0.022 0.000 2.083 10 R HA -0.218 4.123 4.340 0.001 0.000 0.237 10 R C 2.085 178.381 176.300 -0.007 0.000 1.137 10 R CA 1.936 58.031 56.100 -0.008 0.000 0.951 10 R CB -0.126 30.172 30.300 -0.004 0.000 0.851 10 R HN 0.408 nan 8.270 nan 0.000 0.434 11 E N -0.458 119.735 120.200 -0.012 0.000 2.152 11 E HA -0.126 4.225 4.350 0.001 0.000 0.192 11 E C 2.127 178.721 176.600 -0.009 0.000 0.983 11 E CA 0.969 57.363 56.400 -0.010 0.000 0.818 11 E CB 0.227 29.920 29.700 -0.012 0.000 0.758 11 E HN 0.096 nan 8.360 nan 0.000 0.467 12 K N 0.887 121.280 120.400 -0.012 0.000 2.103 12 K HA -0.117 4.203 4.320 0.001 0.000 0.207 12 K C 1.831 178.427 176.600 -0.007 0.000 1.048 12 K CA 1.163 57.444 56.287 -0.010 0.000 0.930 12 K CB -0.202 32.290 32.500 -0.013 0.000 0.716 12 K HN 0.152 nan 8.250 nan 0.000 0.444 13 K N 0.152 120.549 120.400 -0.005 0.000 2.525 13 K HA 0.055 4.376 4.320 0.001 0.000 0.192 13 K C -0.115 176.485 176.600 0.001 0.000 1.029 13 K CA 0.159 56.446 56.287 -0.000 0.000 1.029 13 K CB 0.240 32.743 32.500 0.005 0.000 0.814 13 K HN 0.024 nan 8.250 nan 0.000 0.503 14 K N 0.225 120.624 120.400 -0.001 0.000 3.117 14 K HA -0.189 4.132 4.320 0.001 0.000 0.269 14 K C -0.603 175.997 176.600 -0.000 0.000 1.098 14 K CA 0.820 57.106 56.287 -0.001 0.000 0.785 14 K CB -2.417 30.083 32.500 -0.001 0.000 1.242 14 K HN 0.275 nan 8.250 nan 0.000 0.491 15 I N 1.576 122.146 120.570 0.000 0.000 2.336 15 I HA 0.079 4.249 4.170 0.001 0.000 0.292 15 I C 1.228 177.344 176.117 -0.000 0.000 0.991 15 I CA -0.478 60.822 61.300 0.001 0.000 1.227 15 I CB 1.472 39.475 38.000 0.005 0.000 1.366 15 I HN 0.209 nan 8.210 nan 0.000 0.466 16 S N 4.499 120.198 115.700 -0.002 0.000 2.655 16 S HA 0.234 4.705 4.470 0.001 0.000 0.265 16 S C 0.740 175.341 174.600 0.001 0.000 1.240 16 S CA -0.548 57.652 58.200 -0.001 0.000 0.986 16 S CB 1.315 64.514 63.200 -0.002 0.000 0.985 16 S HN 0.674 nan 8.310 nan 0.000 0.562 17 Q N 0.657 120.459 119.800 0.003 0.000 2.084 17 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 17 Q C 2.530 178.534 176.000 0.007 0.000 0.978 17 Q CA 1.744 57.551 55.803 0.007 0.000 0.844 17 Q CB -0.423 28.320 28.738 0.008 0.000 0.898 17 Q HN 0.971 nan 8.270 nan 0.000 0.426 18 S N 0.431 116.133 115.700 0.003 0.000 2.399 18 S HA -0.218 4.252 4.470 0.001 0.000 0.231 18 S C 1.819 176.415 174.600 -0.006 0.000 1.022 18 S CA 1.277 59.477 58.200 0.001 0.000 0.983 18 S CB -0.195 63.005 63.200 0.000 0.000 0.803 18 S HN 0.398 nan 8.310 nan 0.000 0.480 19 E N 0.720 120.914 120.200 -0.009 0.000 2.031 19 E HA -0.145 4.206 4.350 0.001 0.000 0.193 19 E C 2.073 178.657 176.600 -0.027 0.000 0.994 19 E CA 1.230 57.620 56.400 -0.017 0.000 0.800 19 E CB -0.249 29.443 29.700 -0.013 0.000 0.752 19 E HN 0.457 nan 8.360 nan 0.000 0.447 20 L N 0.990 122.205 121.223 -0.014 0.000 2.046 20 L HA -0.088 4.253 4.340 0.001 0.000 0.208 20 L C 2.314 179.175 176.870 -0.015 0.000 1.077 20 L CA 2.158 56.991 54.840 -0.012 0.000 0.747 20 L CB -0.800 41.268 42.059 0.015 0.000 0.896 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 A N -0.545 122.274 122.820 -0.001 0.000 1.908 21 A HA -0.188 4.133 4.320 0.001 0.000 0.218 21 A C 2.457 180.032 177.584 -0.015 0.000 1.181 21 A CA 2.066 54.105 52.037 0.004 0.000 0.627 21 A CB -1.202 17.806 19.000 0.012 0.000 0.818 21 A HN 0.568 nan 8.150 nan 0.000 0.445 22 A N -0.663 122.141 122.820 -0.027 0.000 1.902 22 A HA -0.030 4.290 4.320 0.001 0.000 0.217 22 A C 2.150 179.692 177.584 -0.071 0.000 1.181 22 A CA 1.753 53.767 52.037 -0.038 0.000 0.623 22 A CB -0.629 18.350 19.000 -0.034 0.000 0.818 22 A HN 0.725 nan 8.150 nan 0.000 0.443 23 L N -0.367 120.790 121.223 -0.110 0.000 2.046 23 L HA -0.032 4.308 4.340 0.001 0.000 0.208 23 L C 1.972 178.701 176.870 -0.235 0.000 1.077 23 L CA 1.705 56.409 54.840 -0.226 0.000 0.747 23 L CB -0.331 41.548 42.059 -0.300 0.000 0.896 23 L HN 0.386 nan 8.230 nan 0.000 0.432 24 L N -0.843 120.309 121.223 -0.118 0.000 2.591 24 L HA 0.077 4.417 4.340 0.001 0.000 0.228 24 L C 0.468 177.337 176.870 -0.002 0.000 1.133 24 L CA 0.119 54.943 54.840 -0.027 0.000 0.880 24 L CB -0.415 41.666 42.059 0.038 0.000 1.033 24 L HN 0.299 nan 8.230 nan 0.000 0.450 25 E N 0.268 120.457 120.200 -0.019 0.000 2.320 25 E HA -0.182 4.169 4.350 0.001 0.000 0.234 25 E C -0.385 176.219 176.600 0.007 0.000 1.183 25 E CA 0.433 56.830 56.400 -0.006 0.000 0.713 25 E CB -1.540 28.159 29.700 -0.003 0.000 1.226 25 E HN 0.437 nan 8.360 nan 0.000 0.382 26 V N -3.172 116.751 119.914 0.014 0.000 3.158 26 V HA 0.775 4.896 4.120 0.001 0.000 0.311 26 V C 0.482 176.591 176.094 0.025 0.000 1.181 26 V CA -0.425 61.889 62.300 0.024 0.000 1.054 26 V CB 2.077 33.926 31.823 0.042 0.000 1.085 26 V HN 0.232 nan 8.190 nan 0.000 0.446 27 S N 0.326 116.046 115.700 0.033 0.000 2.617 27 S HA 0.387 4.857 4.470 0.001 0.000 0.269 27 S C 0.952 175.577 174.600 0.041 0.000 1.292 27 S CA 0.186 58.405 58.200 0.033 0.000 1.010 27 S CB 1.155 64.376 63.200 0.036 0.000 0.944 27 S HN 1.055 nan 8.310 nan 0.000 0.536 28 R N 0.518 121.037 120.500 0.032 0.000 2.096 28 R HA -0.164 4.177 4.340 0.001 0.000 0.235 28 R C 2.367 178.692 176.300 0.043 0.000 1.127 28 R CA 1.746 57.864 56.100 0.031 0.000 0.968 28 R CB -0.476 29.836 30.300 0.021 0.000 0.861 28 R HN 0.914 nan 8.270 nan 0.000 0.440 29 Q N -0.344 119.487 119.800 0.051 0.000 2.135 29 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 29 Q C 1.429 177.495 176.000 0.111 0.000 0.981 29 Q CA 2.137 57.981 55.803 0.069 0.000 0.856 29 Q CB 0.028 28.809 28.738 0.072 0.000 0.902 29 Q HN 0.368 nan 8.270 nan 0.000 0.425 30 T N 1.447 116.080 114.554 0.132 0.000 2.708 30 T HA -0.126 4.225 4.350 0.001 0.000 0.266 30 T C 1.812 176.603 174.700 0.152 0.000 1.037 30 T CA 1.201 63.424 62.100 0.206 0.000 1.146 30 T CB -0.084 68.877 68.868 0.155 0.000 0.865 30 T HN 0.238 nan 8.240 nan 0.000 0.435 31 I N 2.008 122.634 120.570 0.095 0.000 2.179 31 I HA -0.132 4.039 4.170 0.001 0.000 0.242 31 I C 2.381 178.515 176.117 0.028 0.000 1.088 31 I CA 1.355 62.696 61.300 0.069 0.000 1.357 31 I CB -1.404 36.627 38.000 0.053 0.000 1.051 31 I HN 0.248 nan 8.210 nan 0.000 0.409 32 N N 1.231 119.941 118.700 0.016 0.000 2.166 32 N HA -0.120 4.621 4.740 0.001 0.000 0.186 32 N C 1.955 177.421 175.510 -0.074 0.000 1.019 32 N CA 1.601 54.642 53.050 -0.016 0.000 0.856 32 N CB -0.373 38.112 38.487 -0.003 0.000 0.993 32 N HN 0.330 nan 8.380 nan 0.000 0.426 33 G N 0.184 108.914 108.800 -0.117 0.000 2.422 33 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 33 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 33 G C 1.568 176.164 174.900 -0.507 0.000 1.140 33 G CA 0.604 45.479 45.100 -0.374 0.000 0.775 33 G HN 0.354 nan 8.290 nan 0.000 0.545 34 I N 0.499 120.892 120.570 -0.294 0.000 2.179 34 I HA -0.136 4.035 4.170 0.001 0.000 0.242 34 I C 2.689 178.767 176.117 -0.065 0.000 1.088 34 I CA 1.203 62.426 61.300 -0.129 0.000 1.357 34 I CB -0.217 37.836 38.000 0.089 0.000 1.051 34 I HN 0.218 nan 8.210 nan 0.000 0.409 35 E N 0.672 120.841 120.200 -0.052 0.000 2.204 35 E HA -0.155 4.195 4.350 0.001 0.000 0.194 35 E C 1.470 178.038 176.600 -0.053 0.000 0.989 35 E CA 0.706 57.082 56.400 -0.039 0.000 0.824 35 E CB 0.094 29.777 29.700 -0.028 0.000 0.756 35 E HN 0.318 nan 8.360 nan 0.000 0.477 36 K N 0.539 120.890 120.400 -0.082 0.000 2.417 36 K HA 0.079 4.400 4.320 0.001 0.000 0.196 36 K C -0.007 176.543 176.600 -0.084 0.000 1.023 36 K CA -0.022 56.221 56.287 -0.073 0.000 1.122 36 K CB 0.304 32.761 32.500 -0.072 0.000 0.850 36 K HN 0.059 nan 8.250 nan 0.000 0.521 37 N N 1.297 119.936 118.700 -0.101 0.000 2.747 37 N HA -0.151 4.590 4.740 0.001 0.000 0.249 37 N C 0.359 175.813 175.510 -0.094 0.000 1.107 37 N CA 0.546 53.554 53.050 -0.070 0.000 0.707 37 N CB -0.602 37.872 38.487 -0.021 0.000 1.054 37 N HN 0.221 nan 8.380 nan 0.000 0.555 38 K N -0.458 119.808 120.400 -0.224 0.000 2.361 38 K HA 0.053 4.374 4.320 0.001 0.000 0.196 38 K C 0.707 177.240 176.600 -0.112 0.000 1.039 38 K CA 1.004 57.187 56.287 -0.173 0.000 1.001 38 K CB 0.221 32.599 32.500 -0.204 0.000 0.795 38 K HN 0.594 nan 8.250 nan 0.000 0.495 39 Y N -2.408 117.917 120.300 0.042 0.000 2.750 39 Y HA 0.415 4.966 4.550 0.001 0.000 0.335 39 Y C -0.803 175.125 175.900 0.047 0.000 1.252 39 Y CA -1.717 56.405 58.100 0.037 0.000 1.064 39 Y CB 0.112 38.585 38.460 0.022 0.000 1.321 39 Y HN -0.297 nan 8.280 nan 0.000 0.451 40 N N 2.349 121.210 118.700 0.267 0.000 2.509 40 N HA 0.463 5.204 4.740 0.001 0.000 0.287 40 N C -2.655 172.944 175.510 0.149 0.000 1.121 40 N CA -1.398 51.745 53.050 0.156 0.000 0.977 40 N CB 1.243 39.767 38.487 0.062 0.000 1.167 40 N HN 0.449 nan 8.380 nan 0.000 0.476 41 P HA 0.057 nan 4.420 nan 0.000 0.275 41 P C -0.034 177.218 177.300 -0.080 0.000 1.266 41 P CA -0.340 62.754 63.100 -0.009 0.000 0.793 41 P CB 0.319 31.955 31.700 -0.107 0.000 1.074 42 S N 0.016 115.677 115.700 -0.065 0.000 2.589 42 S HA 0.003 4.474 4.470 0.001 0.000 0.265 42 S C 1.310 175.845 174.600 -0.109 0.000 1.342 42 S CA -0.507 57.646 58.200 -0.078 0.000 1.005 42 S CB -0.203 62.963 63.200 -0.056 0.000 0.909 42 S HN 0.403 nan 8.310 nan 0.000 0.555 43 L N 1.109 122.273 121.223 -0.097 0.000 2.012 43 L HA -0.128 4.213 4.340 0.001 0.000 0.210 43 L C 2.815 179.643 176.870 -0.069 0.000 1.073 43 L CA 2.395 57.178 54.840 -0.095 0.000 0.748 43 L CB -1.262 40.752 42.059 -0.074 0.000 0.891 43 L HN 1.007 nan 8.230 nan 0.000 0.431 44 Q N -1.183 118.587 119.800 -0.050 0.000 2.084 44 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 44 Q C 2.230 178.222 176.000 -0.013 0.000 0.978 44 Q CA 2.163 57.948 55.803 -0.031 0.000 0.844 44 Q CB -0.314 28.407 28.738 -0.028 0.000 0.898 44 Q HN 0.522 nan 8.270 nan 0.000 0.426 45 L N 0.356 121.569 121.223 -0.017 0.000 2.093 45 L HA -0.017 4.323 4.340 0.001 0.000 0.208 45 L C 2.155 179.046 176.870 0.035 0.000 1.085 45 L CA 2.087 56.939 54.840 0.020 0.000 0.755 45 L CB -0.879 41.193 42.059 0.022 0.000 0.904 45 L HN 0.264 nan 8.230 nan 0.000 0.435 46 A N -0.524 122.259 122.820 -0.061 0.000 1.902 46 A HA -0.168 4.152 4.320 0.001 0.000 0.217 46 A C 2.269 179.905 177.584 0.087 0.000 1.181 46 A CA 1.964 53.948 52.037 -0.088 0.000 0.623 46 A CB -0.862 17.889 19.000 -0.414 0.000 0.818 46 A HN 0.493 nan 8.150 nan 0.000 0.443 47 L N -0.824 120.426 121.223 0.046 0.000 2.083 47 L HA -0.198 4.143 4.340 0.001 0.000 0.209 47 L C 2.579 179.517 176.870 0.113 0.000 1.083 47 L CA 1.662 56.547 54.840 0.074 0.000 0.752 47 L CB -0.375 41.699 42.059 0.024 0.000 0.899 47 L HN 0.356 nan 8.230 nan 0.000 0.433 48 K N 0.133 120.595 120.400 0.104 0.000 2.057 48 K HA -0.139 4.182 4.320 0.001 0.000 0.207 48 K C 2.054 178.834 176.600 0.299 0.000 1.049 48 K CA 1.274 57.662 56.287 0.168 0.000 0.931 48 K CB -0.178 32.420 32.500 0.164 0.000 0.714 48 K HN 0.227 nan 8.250 nan 0.000 0.440 49 I N 1.062 121.790 120.570 0.263 0.000 2.163 49 I HA -0.306 3.865 4.170 0.001 0.000 0.243 49 I C 2.531 178.801 176.117 0.256 0.000 1.085 49 I CA 1.284 62.753 61.300 0.283 0.000 1.347 49 I CB -0.401 37.790 38.000 0.319 0.000 1.044 49 I HN 0.165 nan 8.210 nan 0.000 0.408 50 A N -0.050 122.913 122.820 0.238 0.000 1.902 50 A HA -0.283 4.037 4.320 0.001 0.000 0.217 50 A C 2.288 179.952 177.584 0.133 0.000 1.181 50 A CA 1.534 53.674 52.037 0.172 0.000 0.623 50 A CB -1.066 18.035 19.000 0.169 0.000 0.818 50 A HN 0.526 nan 8.150 nan 0.000 0.443 51 Y N -0.961 119.339 120.300 -0.001 0.000 2.097 51 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 51 Y C 2.186 177.994 175.900 -0.154 0.000 1.152 51 Y CA 2.307 60.327 58.100 -0.133 0.000 1.136 51 Y CB -0.471 37.827 38.460 -0.271 0.000 0.975 51 Y HN 0.394 nan 8.280 nan 0.000 0.498 52 Y N -0.664 119.770 120.300 0.223 0.000 2.337 52 Y HA -0.089 4.462 4.550 0.002 0.000 0.293 52 Y C 2.155 178.073 175.900 0.029 0.000 1.123 52 Y CA 0.769 58.937 58.100 0.114 0.000 1.201 52 Y CB -0.092 38.471 38.460 0.171 0.000 1.011 52 Y HN 0.075 nan 8.280 nan 0.000 0.545 53 L N -0.017 121.315 121.223 0.181 0.000 2.465 53 L HA -0.126 4.215 4.340 0.001 0.000 0.224 53 L C 0.500 177.388 176.870 0.029 0.000 1.145 53 L CA 0.569 55.464 54.840 0.091 0.000 0.834 53 L CB -0.530 41.574 42.059 0.075 0.000 0.944 53 L HN 0.329 nan 8.230 nan 0.000 0.451 54 N N -0.204 118.489 118.700 -0.012 0.000 2.714 54 N HA -0.218 4.523 4.740 0.001 0.000 0.253 54 N C -0.889 174.603 175.510 -0.030 0.000 1.024 54 N CA 0.459 53.472 53.050 -0.062 0.000 0.726 54 N CB -1.298 37.145 38.487 -0.072 0.000 0.908 54 N HN 0.347 nan 8.380 nan 0.000 0.542 55 C N 0.945 120.239 119.300 -0.010 0.000 2.698 55 C HA 0.668 5.129 4.460 0.001 0.000 0.309 55 C C -2.282 172.719 174.990 0.017 0.000 1.186 55 C CA -1.538 57.480 59.018 0.001 0.000 1.474 55 C CB 1.071 28.813 27.740 0.003 0.000 2.020 55 C HN 0.408 nan 8.230 nan 0.000 0.474 56 P HA 0.056 nan 4.420 nan 0.000 0.264 56 P C 0.830 178.168 177.300 0.063 0.000 1.183 56 P CA 0.333 63.455 63.100 0.036 0.000 0.763 56 P CB 0.391 32.109 31.700 0.030 0.000 0.807 57 L N 3.159 124.439 121.223 0.095 0.000 2.129 57 L HA -0.241 4.100 4.340 0.001 0.000 0.212 57 L C 1.522 178.494 176.870 0.170 0.000 1.087 57 L CA 1.869 56.808 54.840 0.164 0.000 0.757 57 L CB -0.212 41.952 42.059 0.174 0.000 0.896 57 L HN 0.326 nan 8.230 nan 0.000 0.434 58 E N -0.276 119.998 120.200 0.122 0.000 2.478 58 E HA -0.154 4.197 4.350 0.001 0.000 0.198 58 E C 1.357 177.996 176.600 0.066 0.000 1.046 58 E CA 0.698 57.167 56.400 0.116 0.000 0.870 58 E CB -0.063 29.697 29.700 0.099 0.000 0.818 58 E HN 0.509 nan 8.360 nan 0.000 0.527 59 D N -0.363 120.058 120.400 0.035 0.000 2.277 59 D HA -0.007 4.634 4.640 0.001 0.000 0.208 59 D C 1.484 177.747 176.300 -0.063 0.000 0.962 59 D CA 0.737 54.733 54.000 -0.006 0.000 0.865 59 D CB 0.246 41.039 40.800 -0.011 0.000 0.939 59 D HN 0.284 nan 8.370 nan 0.000 0.510 60 I N -1.483 119.025 120.570 -0.103 0.000 3.039 60 I HA 0.037 4.208 4.170 0.001 0.000 0.270 60 I C -0.074 175.691 176.117 -0.586 0.000 1.150 60 I CA 0.337 61.419 61.300 -0.363 0.000 1.448 60 I CB 0.379 38.123 38.000 -0.427 0.000 1.197 60 I HN -0.242 nan 8.210 nan 0.000 0.450 61 F N 1.913 121.894 119.950 0.053 0.000 2.499 61 F HA 0.454 4.982 4.527 0.001 0.000 0.333 61 F C -0.383 175.468 175.800 0.084 0.000 1.138 61 F CA -0.640 57.400 58.000 0.066 0.000 0.945 61 F CB 1.277 40.318 39.000 0.069 0.000 1.181 61 F HN -0.110 nan 8.300 nan 0.000 0.435 62 Q N 2.995 122.932 119.800 0.227 0.000 2.341 62 Q HA 0.180 4.521 4.340 0.001 0.000 0.268 62 Q C -1.208 174.932 176.000 0.233 0.000 1.013 62 Q CA -0.864 55.051 55.803 0.186 0.000 0.798 62 Q CB 2.171 30.962 28.738 0.088 0.000 1.253 62 Q HN 0.677 nan 8.270 nan 0.000 0.457 63 W N 3.699 125.044 121.300 0.074 0.000 2.216 63 W HA 0.064 4.724 4.660 0.001 0.000 0.326 63 W C -0.443 176.100 176.519 0.039 0.000 1.319 63 W CA -0.015 57.363 57.345 0.054 0.000 1.213 63 W CB 0.854 30.340 29.460 0.043 0.000 1.171 63 W HN 0.398 nan 8.180 nan 0.000 0.557 64 Q N 7.430 126.898 119.800 -0.552 0.000 2.361 64 Q HA 0.239 4.580 4.340 0.001 0.000 0.250 64 Q C -2.077 173.191 176.000 -1.219 0.000 1.023 64 Q CA -2.138 53.297 55.803 -0.614 0.000 0.915 64 Q CB 0.521 29.059 28.738 -0.333 0.000 1.238 64 Q HN 0.246 nan 8.270 nan 0.000 0.451 65 P HA 0.010 nan 4.420 nan 0.000 0.265 65 P C -0.256 176.598 177.300 -0.744 0.000 1.193 65 P CA 0.392 62.668 63.100 -1.373 0.000 0.765 65 P CB 0.750 32.112 31.700 -0.563 0.000 0.823 66 E N 0.000 119.875 120.200 -0.542 0.000 2.725 66 E HA 0.000 4.351 4.350 0.001 0.000 0.291 66 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 66 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440