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 3gzm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKSTFDDIK KIISKQLSVE EDKIQMNSNF TKDLGADSLD LVELIMALEE DATA SEQUENCE KFNVTISDQD ALKINTVQDA IDYIEKNN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.640 174.600 0.067 0.000 0.000 2 S CA 0.000 58.232 58.200 0.053 0.000 0.000 2 S CB 0.000 63.234 63.200 0.056 0.000 0.000 3 L N 1.844 123.098 121.223 0.052 0.000 1.990 3 L HA -0.112 4.216 4.340 -0.019 0.000 0.213 3 L C 2.512 179.457 176.870 0.124 0.000 1.072 3 L CA 2.121 56.996 54.840 0.058 0.000 0.755 3 L CB -1.184 40.882 42.059 0.012 0.000 0.889 3 L HN 0.831 nan 8.230 nan 0.000 0.432 4 K N -0.262 120.209 120.400 0.120 0.000 2.074 4 K HA -0.179 4.130 4.320 -0.019 0.000 0.209 4 K C 2.421 179.136 176.600 0.191 0.000 1.048 4 K CA 1.922 58.320 56.287 0.184 0.000 0.926 4 K CB -0.539 32.037 32.500 0.126 0.000 0.713 4 K HN 0.159 nan 8.250 nan 0.000 0.444 5 S N -1.043 114.738 115.700 0.135 0.000 2.348 5 S HA -0.139 4.320 4.470 -0.019 0.000 0.221 5 S C 1.977 176.676 174.600 0.164 0.000 1.033 5 S CA 1.990 60.263 58.200 0.123 0.000 1.010 5 S CB -0.739 62.520 63.200 0.099 0.000 0.891 5 S HN 0.555 nan 8.310 nan 0.000 0.442 6 T N 0.954 115.619 114.554 0.184 0.000 2.746 6 T HA -0.061 4.277 4.350 -0.019 0.000 0.267 6 T C 1.361 176.197 174.700 0.226 0.000 1.039 6 T CA 1.457 63.685 62.100 0.214 0.000 1.142 6 T CB -0.513 68.403 68.868 0.080 0.000 0.866 6 T HN 0.520 nan 8.240 nan 0.000 0.444 7 F N 1.710 121.697 119.950 0.061 0.000 2.091 7 F HA -0.215 4.300 4.527 -0.020 0.000 0.299 7 F C 2.126 177.977 175.800 0.085 0.000 1.103 7 F CA 1.527 59.561 58.000 0.058 0.000 1.228 7 F CB 0.002 39.024 39.000 0.036 0.000 0.984 7 F HN 0.123 nan 8.300 nan 0.000 0.477 8 D N 0.171 120.535 120.400 -0.060 0.000 2.149 8 D HA -0.145 4.484 4.640 -0.019 0.000 0.201 8 D C 1.787 178.035 176.300 -0.086 0.000 0.972 8 D CA 1.197 55.094 54.000 -0.173 0.000 0.835 8 D CB -0.472 40.305 40.800 -0.037 0.000 0.966 8 D HN 0.337 nan 8.370 nan 0.000 0.476 9 D N 0.266 120.698 120.400 0.054 0.000 2.117 9 D HA -0.058 4.571 4.640 -0.019 0.000 0.198 9 D C 2.215 178.608 176.300 0.154 0.000 0.982 9 D CA 0.421 54.488 54.000 0.113 0.000 0.828 9 D CB -0.164 40.783 40.800 0.244 0.000 0.967 9 D HN 0.229 nan 8.370 nan 0.000 0.464 10 I N 0.703 121.404 120.570 0.218 0.000 2.315 10 I HA -0.203 3.956 4.170 -0.019 0.000 0.248 10 I C 2.228 178.375 176.117 0.050 0.000 1.117 10 I CA 0.958 62.378 61.300 0.201 0.000 1.404 10 I CB 0.016 38.126 38.000 0.184 0.000 1.071 10 I HN -0.073 nan 8.210 nan 0.000 0.419 11 K N 0.629 120.954 120.400 -0.124 0.000 2.057 11 K HA -0.226 4.082 4.320 -0.019 0.000 0.207 11 K C 2.174 178.730 176.600 -0.074 0.000 1.049 11 K CA 1.192 57.379 56.287 -0.167 0.000 0.931 11 K CB -0.188 32.069 32.500 -0.404 0.000 0.714 11 K HN 0.222 nan 8.250 nan 0.000 0.440 12 K N 1.421 121.780 120.400 -0.067 0.000 2.032 12 K HA -0.139 4.169 4.320 -0.019 0.000 0.209 12 K C 2.090 178.681 176.600 -0.015 0.000 1.048 12 K CA 1.234 57.498 56.287 -0.038 0.000 0.927 12 K CB -0.101 32.376 32.500 -0.039 0.000 0.712 12 K HN 0.063 nan 8.250 nan 0.000 0.441 13 I N 0.938 121.512 120.570 0.007 0.000 2.163 13 I HA -0.319 3.839 4.170 -0.019 0.000 0.243 13 I C 2.289 178.412 176.117 0.010 0.000 1.085 13 I CA 1.323 62.631 61.300 0.013 0.000 1.347 13 I CB -0.250 37.782 38.000 0.054 0.000 1.044 13 I HN 0.192 nan 8.210 nan 0.000 0.408 14 I N -0.215 120.374 120.570 0.032 0.000 2.202 14 I HA -0.282 3.877 4.170 -0.019 0.000 0.242 14 I C 2.806 178.944 176.117 0.034 0.000 1.091 14 I CA 1.306 62.635 61.300 0.047 0.000 1.368 14 I CB -0.372 37.707 38.000 0.132 0.000 1.058 14 I HN 0.203 nan 8.210 nan 0.000 0.410 15 S N 0.853 116.565 115.700 0.020 0.000 2.365 15 S HA -0.213 4.245 4.470 -0.019 0.000 0.225 15 S C 2.139 176.742 174.600 0.005 0.000 1.039 15 S CA 1.553 59.760 58.200 0.011 0.000 1.033 15 S CB -0.048 63.149 63.200 -0.005 0.000 0.887 15 S HN 0.203 nan 8.310 nan 0.000 0.447 16 K N 0.720 121.118 120.400 -0.003 0.000 2.025 16 K HA 0.096 4.404 4.320 -0.019 0.000 0.207 16 K C 2.381 178.975 176.600 -0.009 0.000 1.049 16 K CA 1.208 57.489 56.287 -0.009 0.000 0.933 16 K CB -0.994 31.497 32.500 -0.015 0.000 0.714 16 K HN 0.344 nan 8.250 nan 0.000 0.438 17 Q N 0.456 120.249 119.800 -0.012 0.000 2.046 17 Q HA 0.061 4.389 4.340 -0.019 0.000 0.200 17 Q C 1.998 177.992 176.000 -0.010 0.000 0.975 17 Q CA 1.146 56.937 55.803 -0.020 0.000 0.836 17 Q CB -0.097 28.617 28.738 -0.040 0.000 0.896 17 Q HN 0.239 nan 8.270 nan 0.000 0.428 18 L N -0.867 120.359 121.223 0.005 0.000 2.592 18 L HA 0.181 4.509 4.340 -0.019 0.000 0.227 18 L C 0.068 176.950 176.870 0.020 0.000 1.127 18 L CA -0.074 54.778 54.840 0.020 0.000 0.884 18 L CB 0.138 42.227 42.059 0.050 0.000 1.065 18 L HN -0.021 nan 8.230 nan 0.000 0.457 19 S N 0.515 116.223 115.700 0.013 0.000 3.706 19 S HA -0.108 4.350 4.470 -0.019 0.000 0.363 19 S C -0.081 174.528 174.600 0.016 0.000 0.999 19 S CA 0.633 58.840 58.200 0.011 0.000 1.143 19 S CB -1.482 61.723 63.200 0.008 0.000 0.902 19 S HN 0.374 nan 8.310 nan 0.000 0.476 20 V N -1.032 118.894 119.914 0.021 0.000 2.656 20 V HA 0.782 4.890 4.120 -0.019 0.000 0.307 20 V C 0.041 176.146 176.094 0.019 0.000 1.051 20 V CA -1.035 61.279 62.300 0.025 0.000 0.893 20 V CB 1.975 33.822 31.823 0.040 0.000 0.999 20 V HN 0.500 nan 8.190 nan 0.000 0.426 21 E N 2.513 122.723 120.200 0.016 0.000 2.384 21 E HA 0.143 4.481 4.350 -0.019 0.000 0.266 21 E C 0.489 177.095 176.600 0.009 0.000 1.012 21 E CA 0.026 56.432 56.400 0.010 0.000 0.901 21 E CB 1.048 30.754 29.700 0.010 0.000 0.967 21 E HN 0.761 nan 8.360 nan 0.000 0.435 22 E N 2.710 122.908 120.200 -0.005 0.000 2.114 22 E HA -0.261 4.077 4.350 -0.019 0.000 0.199 22 E C 1.076 177.676 176.600 -0.000 0.000 1.008 22 E CA 1.759 58.146 56.400 -0.021 0.000 0.810 22 E CB -0.010 29.660 29.700 -0.051 0.000 0.739 22 E HN 0.608 nan 8.360 nan 0.000 0.456 23 D N 0.381 120.789 120.400 0.014 0.000 2.218 23 D HA -0.119 4.509 4.640 -0.019 0.000 0.204 23 D C 1.543 177.870 176.300 0.045 0.000 0.976 23 D CA 0.800 54.820 54.000 0.034 0.000 0.853 23 D CB -0.017 40.800 40.800 0.028 0.000 0.939 23 D HN 0.009 nan 8.370 nan 0.000 0.481 24 K N 0.283 120.706 120.400 0.037 0.000 2.504 24 K HA 0.085 4.394 4.320 -0.019 0.000 0.195 24 K C 0.703 177.336 176.600 0.054 0.000 1.036 24 K CA 0.032 56.343 56.287 0.040 0.000 0.984 24 K CB 0.242 32.761 32.500 0.031 0.000 0.788 24 K HN 0.273 nan 8.250 nan 0.000 0.488 25 I N 2.733 123.345 120.570 0.070 0.000 2.297 25 I HA 0.049 4.207 4.170 -0.019 0.000 0.291 25 I C 0.276 176.503 176.117 0.184 0.000 1.033 25 I CA -0.276 61.084 61.300 0.100 0.000 1.253 25 I CB 0.778 38.824 38.000 0.077 0.000 1.396 25 I HN -0.118 nan 8.210 nan 0.000 0.476 26 Q N 5.125 125.010 119.800 0.142 0.000 2.445 26 Q HA 0.459 4.788 4.340 -0.019 0.000 0.281 26 Q C 0.628 176.674 176.000 0.076 0.000 1.101 26 Q CA -0.987 54.898 55.803 0.136 0.000 0.833 26 Q CB 1.891 30.659 28.738 0.050 0.000 1.416 26 Q HN 0.522 nan 8.270 nan 0.000 0.451 27 M N 0.731 120.321 119.600 -0.017 0.000 2.106 27 M HA -0.169 4.299 4.480 -0.019 0.000 0.259 27 M C 1.130 177.389 176.300 -0.069 0.000 1.068 27 M CA 1.674 56.933 55.300 -0.067 0.000 1.100 27 M CB -0.894 31.619 32.600 -0.145 0.000 1.351 27 M HN 0.528 nan 8.290 nan 0.000 0.404 28 N N 0.517 119.177 118.700 -0.067 0.000 2.453 28 N HA -0.027 4.701 4.740 -0.019 0.000 0.183 28 N C -0.019 175.427 175.510 -0.107 0.000 1.041 28 N CA 0.235 53.238 53.050 -0.078 0.000 0.900 28 N CB -0.112 38.342 38.487 -0.055 0.000 0.961 28 N HN 0.199 nan 8.380 nan 0.000 0.443 29 S N 1.656 117.294 115.700 -0.104 0.000 2.546 29 S HA -0.032 4.426 4.470 -0.019 0.000 0.290 29 S C 0.325 174.755 174.600 -0.284 0.000 1.262 29 S CA -0.232 57.890 58.200 -0.129 0.000 1.083 29 S CB 0.173 63.329 63.200 -0.072 0.000 0.859 29 S HN 0.240 nan 8.310 nan 0.000 0.495 30 N N 2.459 121.023 118.700 -0.227 0.000 2.426 30 N HA 0.167 4.896 4.740 -0.019 0.000 0.275 30 N C 0.482 175.859 175.510 -0.221 0.000 1.019 30 N CA -0.462 52.419 53.050 -0.281 0.000 0.941 30 N CB 0.378 38.788 38.487 -0.129 0.000 1.123 30 N HN 0.310 nan 8.380 nan 0.000 0.486 31 F N 1.320 121.277 119.950 0.012 0.000 2.091 31 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 31 F C 2.650 178.454 175.800 0.007 0.000 1.103 31 F CA 1.854 59.860 58.000 0.010 0.000 1.228 31 F CB -1.079 37.924 39.000 0.006 0.000 0.984 31 F HN 0.594 nan 8.300 nan 0.000 0.477 32 T N -2.581 112.072 114.554 0.165 0.000 2.978 32 T HA -0.016 4.322 4.350 -0.019 0.000 0.262 32 T C 1.795 176.525 174.700 0.050 0.000 1.063 32 T CA 0.796 62.953 62.100 0.096 0.000 1.140 32 T CB -0.219 68.697 68.868 0.080 0.000 0.886 32 T HN 0.199 nan 8.240 nan 0.000 0.470 33 K N 0.635 121.051 120.400 0.026 0.000 2.211 33 K HA 0.082 4.390 4.320 -0.019 0.000 0.201 33 K C 1.463 178.066 176.600 0.005 0.000 1.052 33 K CA 1.138 57.430 56.287 0.009 0.000 0.973 33 K CB 0.248 32.744 32.500 -0.007 0.000 0.766 33 K HN 0.353 nan 8.250 nan 0.000 0.466 34 D N -0.174 120.227 120.400 0.001 0.000 2.470 34 D HA 0.074 4.702 4.640 -0.019 0.000 0.238 34 D C 1.256 177.570 176.300 0.024 0.000 1.054 34 D CA 0.542 54.543 54.000 0.002 0.000 0.896 34 D CB 0.642 41.429 40.800 -0.021 0.000 1.118 34 D HN 0.058 nan 8.370 nan 0.000 0.497 35 L N 0.079 121.332 121.223 0.050 0.000 2.769 35 L HA 0.352 4.680 4.340 -0.019 0.000 0.240 35 L C 1.092 178.009 176.870 0.078 0.000 1.163 35 L CA 0.036 54.922 54.840 0.077 0.000 0.962 35 L CB 0.531 42.671 42.059 0.135 0.000 1.258 35 L HN 0.019 nan 8.230 nan 0.000 0.513 36 G N 1.008 109.846 108.800 0.063 0.000 2.153 36 G HA2 -0.301 3.647 3.960 -0.019 0.000 0.252 36 G HA3 -0.301 3.647 3.960 -0.019 0.000 0.252 36 G C 0.447 175.378 174.900 0.052 0.000 0.994 36 G CA 0.202 45.331 45.100 0.048 0.000 0.698 36 G HN 0.529 nan 8.290 nan 0.000 0.521 37 A N 0.321 123.187 122.820 0.077 0.000 2.488 37 A HA 0.545 4.853 4.320 -0.019 0.000 0.249 37 A C 0.715 178.325 177.584 0.042 0.000 1.083 37 A CA 0.696 52.770 52.037 0.063 0.000 0.768 37 A CB 0.294 19.352 19.000 0.096 0.000 1.017 37 A HN 0.885 nan 8.150 nan 0.000 0.496 38 D N 1.636 122.048 120.400 0.021 0.000 2.539 38 D HA 0.566 5.195 4.640 -0.019 0.000 0.276 38 D C 1.278 177.580 176.300 0.003 0.000 1.206 38 D CA 0.103 54.111 54.000 0.013 0.000 1.081 38 D CB 0.195 41.000 40.800 0.008 0.000 1.142 38 D HN 0.378 nan 8.370 nan 0.000 0.595 39 S N -0.823 114.878 115.700 0.000 0.000 2.382 39 S HA -0.110 4.348 4.470 -0.019 0.000 0.228 39 S C 1.747 176.337 174.600 -0.017 0.000 1.027 39 S CA 1.477 59.673 58.200 -0.006 0.000 0.991 39 S CB -0.699 62.499 63.200 -0.004 0.000 0.823 39 S HN 0.461 nan 8.310 nan 0.000 0.469 40 L N 1.489 122.702 121.223 -0.016 0.000 2.093 40 L HA -0.052 4.276 4.340 -0.019 0.000 0.208 40 L C 1.487 178.338 176.870 -0.033 0.000 1.085 40 L CA 1.805 56.632 54.840 -0.022 0.000 0.755 40 L CB -0.621 41.429 42.059 -0.016 0.000 0.904 40 L HN 0.230 nan 8.230 nan 0.000 0.435 41 D N -0.221 120.161 120.400 -0.030 0.000 2.133 41 D HA -0.234 4.394 4.640 -0.019 0.000 0.195 41 D C 2.297 178.547 176.300 -0.083 0.000 0.997 41 D CA 1.843 55.815 54.000 -0.045 0.000 0.840 41 D CB -0.205 40.578 40.800 -0.027 0.000 0.947 41 D HN 0.392 nan 8.370 nan 0.000 0.452 42 L N 0.328 121.504 121.223 -0.078 0.000 2.017 42 L HA -0.148 4.181 4.340 -0.019 0.000 0.208 42 L C 2.644 179.445 176.870 -0.115 0.000 1.073 42 L CA 0.622 55.391 54.840 -0.118 0.000 0.745 42 L CB -0.476 41.543 42.059 -0.066 0.000 0.894 42 L HN -0.059 nan 8.230 nan 0.000 0.432 43 V N 0.011 119.881 119.914 -0.074 0.000 2.332 43 V HA -0.302 3.807 4.120 -0.019 0.000 0.248 43 V C 2.361 178.414 176.094 -0.067 0.000 1.055 43 V CA 1.948 64.211 62.300 -0.062 0.000 1.038 43 V CB -0.548 31.250 31.823 -0.041 0.000 0.651 43 V HN 0.462 nan 8.190 nan 0.000 0.450 44 E N -0.173 119.987 120.200 -0.066 0.000 2.110 44 E HA -0.168 4.171 4.350 -0.019 0.000 0.193 44 E C 2.258 178.811 176.600 -0.078 0.000 0.988 44 E CA 1.109 57.473 56.400 -0.061 0.000 0.804 44 E CB -0.173 29.497 29.700 -0.051 0.000 0.745 44 E HN 0.497 nan 8.360 nan 0.000 0.458 45 L N 1.017 122.167 121.223 -0.122 0.000 2.017 45 L HA -0.165 4.164 4.340 -0.019 0.000 0.208 45 L C 2.612 179.403 176.870 -0.132 0.000 1.073 45 L CA 0.629 55.370 54.840 -0.165 0.000 0.745 45 L CB -0.456 41.406 42.059 -0.328 0.000 0.894 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 I N 0.148 120.635 120.570 -0.138 0.000 2.286 46 I HA -0.288 3.870 4.170 -0.019 0.000 0.248 46 I C 2.304 178.391 176.117 -0.050 0.000 1.115 46 I CA 1.852 63.090 61.300 -0.104 0.000 1.392 46 I CB -0.468 37.460 38.000 -0.121 0.000 1.065 46 I HN 0.299 nan 8.210 nan 0.000 0.418 47 M N 0.818 120.391 119.600 -0.046 0.000 2.229 47 M HA -0.092 4.376 4.480 -0.019 0.000 0.264 47 M C 2.389 178.682 176.300 -0.011 0.000 1.063 47 M CA 1.715 57.001 55.300 -0.023 0.000 1.114 47 M CB -0.563 32.021 32.600 -0.027 0.000 1.387 47 M HN 0.373 nan 8.290 nan 0.000 0.420 48 A N 0.782 123.590 122.820 -0.020 0.000 1.933 48 A HA -0.097 4.212 4.320 -0.019 0.000 0.218 48 A C 2.112 179.716 177.584 0.033 0.000 1.175 48 A CA 1.268 53.299 52.037 -0.011 0.000 0.628 48 A CB -0.848 18.137 19.000 -0.023 0.000 0.814 48 A HN 0.444 nan 8.150 nan 0.000 0.444 49 L N -0.799 120.476 121.223 0.086 0.000 2.046 49 L HA -0.213 4.116 4.340 -0.019 0.000 0.208 49 L C 2.615 179.632 176.870 0.245 0.000 1.077 49 L CA 1.683 56.672 54.840 0.249 0.000 0.747 49 L CB -0.647 41.519 42.059 0.179 0.000 0.896 49 L HN 0.465 nan 8.230 nan 0.000 0.432 50 E N 0.278 120.550 120.200 0.120 0.000 2.051 50 E HA -0.268 4.070 4.350 -0.019 0.000 0.192 50 E C 2.025 178.667 176.600 0.070 0.000 0.991 50 E CA 1.686 58.148 56.400 0.103 0.000 0.799 50 E CB -0.049 29.683 29.700 0.053 0.000 0.748 50 E HN 0.641 nan 8.360 nan 0.000 0.449 51 E N 1.296 121.510 120.200 0.023 0.000 2.058 51 E HA -0.259 4.080 4.350 -0.019 0.000 0.194 51 E C 1.970 178.529 176.600 -0.069 0.000 0.997 51 E CA 1.529 57.918 56.400 -0.018 0.000 0.801 51 E CB -0.153 29.527 29.700 -0.033 0.000 0.746 51 E HN -0.054 nan 8.360 nan 0.000 0.450 52 K N 0.291 120.610 120.400 -0.134 0.000 2.062 52 K HA -0.029 4.280 4.320 -0.019 0.000 0.205 52 K C 1.193 177.501 176.600 -0.485 0.000 1.051 52 K CA 1.286 57.342 56.287 -0.385 0.000 0.941 52 K CB -0.198 31.926 32.500 -0.627 0.000 0.719 52 K HN 0.255 nan 8.250 nan 0.000 0.440 53 F N 0.569 120.535 119.950 0.028 0.000 2.695 53 F HA 0.308 4.820 4.527 -0.024 0.000 0.303 53 F C -0.403 175.418 175.800 0.036 0.000 1.091 53 F CA -0.267 57.755 58.000 0.037 0.000 1.300 53 F CB -0.512 38.522 39.000 0.057 0.000 1.071 53 F HN 0.049 nan 8.300 nan 0.000 0.578 54 N N 0.457 119.240 118.700 0.137 0.000 2.714 54 N HA -0.133 4.595 4.740 -0.019 0.000 0.253 54 N C -0.730 174.854 175.510 0.124 0.000 1.024 54 N CA 0.322 53.430 53.050 0.096 0.000 0.726 54 N CB -1.315 37.208 38.487 0.061 0.000 0.908 54 N HN 0.209 nan 8.380 nan 0.000 0.542 55 V N -3.933 116.078 119.914 0.162 0.000 3.113 55 V HA 0.817 4.926 4.120 -0.019 0.000 0.316 55 V C 0.446 176.629 176.094 0.148 0.000 1.125 55 V CA -0.585 61.813 62.300 0.165 0.000 1.026 55 V CB 2.377 34.340 31.823 0.234 0.000 1.080 55 V HN 0.003 nan 8.190 nan 0.000 0.444 56 T N 2.871 117.517 114.554 0.153 0.000 2.786 56 T HA 0.668 5.006 4.350 -0.019 0.000 0.283 56 T C -0.438 174.359 174.700 0.162 0.000 0.992 56 T CA -0.012 62.158 62.100 0.118 0.000 0.954 56 T CB 0.713 69.630 68.868 0.082 0.000 0.934 56 T HN 0.612 nan 8.240 nan 0.000 0.440 57 I N 3.640 124.257 120.570 0.077 0.000 2.328 57 I HA 0.289 4.447 4.170 -0.019 0.000 0.287 57 I C 0.955 177.059 176.117 -0.022 0.000 1.012 57 I CA -0.714 60.573 61.300 -0.021 0.000 1.195 57 I CB 1.367 39.246 38.000 -0.201 0.000 1.350 57 I HN 0.625 nan 8.210 nan 0.000 0.464 58 S N 2.847 118.554 115.700 0.011 0.000 2.593 58 S HA 0.113 4.571 4.470 -0.019 0.000 0.269 58 S C 0.729 175.314 174.600 -0.026 0.000 1.334 58 S CA -0.561 57.644 58.200 0.008 0.000 1.015 58 S CB 1.255 64.477 63.200 0.035 0.000 0.912 58 S HN 0.554 nan 8.310 nan 0.000 0.541 59 D N 0.789 121.179 120.400 -0.016 0.000 2.133 59 D HA -0.142 4.486 4.640 -0.019 0.000 0.192 59 D C 1.912 178.198 176.300 -0.022 0.000 1.001 59 D CA 1.743 55.729 54.000 -0.022 0.000 0.844 59 D CB -0.348 40.445 40.800 -0.012 0.000 0.944 59 D HN 0.679 nan 8.370 nan 0.000 0.447 60 Q N 0.550 120.345 119.800 -0.008 0.000 2.079 60 Q HA -0.105 4.223 4.340 -0.019 0.000 0.200 60 Q C 1.398 177.394 176.000 -0.007 0.000 0.974 60 Q CA 1.293 57.096 55.803 -0.001 0.000 0.840 60 Q CB -0.206 28.540 28.738 0.013 0.000 0.898 60 Q HN 0.235 nan 8.270 nan 0.000 0.430 61 D N -0.259 120.134 120.400 -0.011 0.000 2.133 61 D HA -0.203 4.426 4.640 -0.019 0.000 0.195 61 D C 1.547 177.769 176.300 -0.131 0.000 0.997 61 D CA 1.593 55.562 54.000 -0.050 0.000 0.840 61 D CB -0.278 40.450 40.800 -0.119 0.000 0.947 61 D HN 0.396 nan 8.370 nan 0.000 0.452 62 A N 0.807 123.548 122.820 -0.132 0.000 1.969 62 A HA -0.079 4.229 4.320 -0.019 0.000 0.218 62 A C 2.392 179.941 177.584 -0.059 0.000 1.169 62 A CA 0.639 52.599 52.037 -0.128 0.000 0.635 62 A CB -0.693 18.242 19.000 -0.107 0.000 0.810 62 A HN 0.201 nan 8.150 nan 0.000 0.445 63 L N -1.077 120.126 121.223 -0.034 0.000 2.362 63 L HA -0.122 4.207 4.340 -0.019 0.000 0.219 63 L C 1.757 178.632 176.870 0.008 0.000 1.134 63 L CA 1.175 56.011 54.840 -0.006 0.000 0.807 63 L CB -0.258 41.800 42.059 -0.002 0.000 0.927 63 L HN 0.354 nan 8.230 nan 0.000 0.447 64 K N -0.055 120.347 120.400 0.002 0.000 2.387 64 K HA 0.253 4.561 4.320 -0.019 0.000 0.198 64 K C 0.216 176.836 176.600 0.033 0.000 1.022 64 K CA 0.051 56.350 56.287 0.020 0.000 1.128 64 K CB 0.520 33.038 32.500 0.029 0.000 0.853 64 K HN 0.221 nan 8.250 nan 0.000 0.523 65 I N 1.717 122.307 120.570 0.034 0.000 2.310 65 I HA 0.099 4.257 4.170 -0.019 0.000 0.287 65 I C 0.175 176.412 176.117 0.201 0.000 1.073 65 I CA -0.170 61.188 61.300 0.097 0.000 1.216 65 I CB 0.750 38.779 38.000 0.048 0.000 1.415 65 I HN 0.178 nan 8.210 nan 0.000 0.480 66 N N 2.401 121.173 118.700 0.121 0.000 2.414 66 N HA 0.035 4.763 4.740 -0.019 0.000 0.177 66 N C 0.423 175.821 175.510 -0.188 0.000 1.062 66 N CA 0.180 53.273 53.050 0.071 0.000 0.890 66 N CB 0.645 39.137 38.487 0.008 0.000 1.070 66 N HN 0.602 nan 8.380 nan 0.000 0.454 67 T N -3.087 111.302 114.554 -0.275 0.000 2.907 67 T HA 0.333 4.672 4.350 -0.019 0.000 0.290 67 T C 1.241 175.641 174.700 -0.500 0.000 1.066 67 T CA -0.804 60.957 62.100 -0.566 0.000 1.012 67 T CB 1.617 70.329 68.868 -0.260 0.000 1.184 67 T HN -0.287 nan 8.240 nan 0.000 0.522 68 V N 1.103 120.752 119.914 -0.443 0.000 2.252 68 V HA -0.223 3.885 4.120 -0.019 0.000 0.249 68 V C 3.015 179.141 176.094 0.053 0.000 1.056 68 V CA 2.489 64.767 62.300 -0.037 0.000 1.022 68 V CB -0.998 30.866 31.823 0.067 0.000 0.641 68 V HN 1.017 nan 8.190 nan 0.000 0.445 69 Q N -0.495 119.295 119.800 -0.016 0.000 2.096 69 Q HA -0.270 4.058 4.340 -0.019 0.000 0.204 69 Q C 2.011 178.026 176.000 0.025 0.000 0.982 69 Q CA 2.068 57.867 55.803 -0.007 0.000 0.850 69 Q CB -0.166 28.545 28.738 -0.045 0.000 0.901 69 Q HN 0.659 nan 8.270 nan 0.000 0.422 70 D N 0.127 120.542 120.400 0.024 0.000 2.116 70 D HA -0.190 4.438 4.640 -0.019 0.000 0.193 70 D C 1.682 178.058 176.300 0.127 0.000 0.998 70 D CA 1.568 55.609 54.000 0.068 0.000 0.836 70 D CB -0.301 40.538 40.800 0.065 0.000 0.951 70 D HN 0.420 nan 8.370 nan 0.000 0.449 71 A N 0.459 123.377 122.820 0.163 0.000 1.898 71 A HA -0.102 4.206 4.320 -0.019 0.000 0.216 71 A C 2.417 180.064 177.584 0.104 0.000 1.181 71 A CA 0.826 52.966 52.037 0.172 0.000 0.620 71 A CB -0.667 18.491 19.000 0.263 0.000 0.819 71 A HN 0.187 nan 8.150 nan 0.000 0.442 72 I N -0.076 120.541 120.570 0.079 0.000 2.226 72 I HA -0.233 3.925 4.170 -0.019 0.000 0.245 72 I C 1.805 177.920 176.117 -0.003 0.000 1.100 72 I CA 1.476 62.784 61.300 0.012 0.000 1.374 72 I CB -0.385 37.650 38.000 0.059 0.000 1.057 72 I HN 0.231 nan 8.210 nan 0.000 0.413 73 D N -0.101 120.317 120.400 0.030 0.000 2.144 73 D HA -0.223 4.405 4.640 -0.019 0.000 0.199 73 D C 1.910 178.222 176.300 0.020 0.000 0.984 73 D CA 1.233 55.241 54.000 0.014 0.000 0.834 73 D CB -0.355 40.458 40.800 0.021 0.000 0.955 73 D HN 0.343 nan 8.370 nan 0.000 0.465 74 Y N 1.167 121.447 120.300 -0.033 0.000 2.097 74 Y HA -0.195 4.347 4.550 -0.012 0.000 0.282 74 Y C 2.213 178.076 175.900 -0.062 0.000 1.152 74 Y CA 1.430 59.510 58.100 -0.033 0.000 1.136 74 Y CB -0.285 38.167 38.460 -0.014 0.000 0.975 74 Y HN -0.102 nan 8.280 nan 0.000 0.498 75 I N 0.142 120.729 120.570 0.028 0.000 2.179 75 I HA -0.303 3.856 4.170 -0.019 0.000 0.242 75 I C 2.369 178.393 176.117 -0.155 0.000 1.088 75 I CA 1.745 62.971 61.300 -0.123 0.000 1.357 75 I CB -0.454 37.311 38.000 -0.391 0.000 1.051 75 I HN 0.283 nan 8.210 nan 0.000 0.409 76 E N 0.594 120.718 120.200 -0.126 0.000 2.153 76 E HA -0.276 4.063 4.350 -0.019 0.000 0.194 76 E C 2.136 178.674 176.600 -0.104 0.000 0.988 76 E CA 1.031 57.377 56.400 -0.091 0.000 0.811 76 E CB -0.028 29.635 29.700 -0.062 0.000 0.746 76 E HN 0.358 nan 8.360 nan 0.000 0.466 77 K N 0.264 120.572 120.400 -0.154 0.000 2.148 77 K HA -0.080 4.228 4.320 -0.019 0.000 0.204 77 K C 1.484 177.966 176.600 -0.198 0.000 1.050 77 K CA 0.930 57.111 56.287 -0.177 0.000 0.942 77 K CB 0.234 32.590 32.500 -0.239 0.000 0.724 77 K HN 0.023 nan 8.250 nan 0.000 0.446 78 N N 0.244 118.797 118.700 -0.246 0.000 2.273 78 N HA 0.029 4.758 4.740 -0.019 0.000 0.192 78 N C -0.507 174.949 175.510 -0.089 0.000 1.132 78 N CA 0.018 52.937 53.050 -0.218 0.000 0.887 78 N CB 0.241 38.498 38.487 -0.384 0.000 1.048 78 N HN 0.204 nan 8.380 nan 0.000 0.490 79 N N 0.000 118.666 118.700 -0.057 0.000 1.763 79 N HA 0.000 4.728 4.740 -0.019 0.000 0.220 79 N CA 0.000 53.059 53.050 0.015 0.000 0.885 79 N CB 0.000 38.495 38.487 0.014 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667