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 1ohh_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 T N 2.206 116.739 114.554 -0.036 0.000 3.295 2 T HA 0.360 4.709 4.350 -0.000 0.000 0.331 2 T C 1.052 175.716 174.700 -0.059 0.000 1.142 2 T CA -0.586 61.488 62.100 -0.043 0.000 1.078 2 T CB 1.166 70.020 68.868 -0.023 0.000 1.150 2 T HN 0.619 nan 8.240 nan 0.000 0.465 3 L N 1.860 123.022 121.223 -0.102 0.000 2.043 3 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 3 L C 2.579 179.431 176.870 -0.030 0.000 1.075 3 L CA 1.364 56.114 54.840 -0.150 0.000 0.752 3 L CB -0.251 41.696 42.059 -0.186 0.000 0.891 3 L HN 0.574 nan 8.230 nan 0.000 0.432 4 K N -0.451 119.944 120.400 -0.009 0.000 2.063 4 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 4 K C 1.759 178.382 176.600 0.039 0.000 1.048 4 K CA 1.567 57.868 56.287 0.024 0.000 0.928 4 K CB -0.566 31.941 32.500 0.012 0.000 0.713 4 K HN 0.346 nan 8.250 nan 0.000 0.442 5 D N 1.066 121.481 120.400 0.024 0.000 2.103 5 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 5 D C 2.068 178.400 176.300 0.054 0.000 0.978 5 D CA 0.712 54.731 54.000 0.031 0.000 0.829 5 D CB -0.079 40.731 40.800 0.017 0.000 0.981 5 D HN 0.095 nan 8.370 nan 0.000 0.464 6 I N 0.635 121.244 120.570 0.064 0.000 2.127 6 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 6 I C 2.355 178.581 176.117 0.182 0.000 1.075 6 I CA 1.569 62.940 61.300 0.118 0.000 1.334 6 I CB -0.595 37.479 38.000 0.123 0.000 1.040 6 I HN 0.057 nan 8.210 nan 0.000 0.405 7 T N 0.492 115.196 114.554 0.249 0.000 2.721 7 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 7 T C 1.928 176.691 174.700 0.104 0.000 1.038 7 T CA 1.428 63.672 62.100 0.240 0.000 1.145 7 T CB -0.345 68.675 68.868 0.254 0.000 0.858 7 T HN 0.352 nan 8.240 nan 0.000 0.459 8 R N 0.632 121.180 120.500 0.079 0.000 2.066 8 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 8 R C 2.816 179.138 176.300 0.036 0.000 1.131 8 R CA 1.121 57.248 56.100 0.046 0.000 0.955 8 R CB -0.193 30.129 30.300 0.036 0.000 0.851 8 R HN 0.382 nan 8.270 nan 0.000 0.432 9 R N 0.577 121.103 120.500 0.043 0.000 2.092 9 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 9 R C 2.387 178.702 176.300 0.026 0.000 1.119 9 R CA 0.966 57.085 56.100 0.032 0.000 0.970 9 R CB -0.412 29.909 30.300 0.035 0.000 0.864 9 R HN 0.193 nan 8.270 nan 0.000 0.440 10 L N 1.176 122.420 121.223 0.034 0.000 1.970 10 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 10 L C 2.433 179.294 176.870 -0.015 0.000 1.071 10 L CA 1.690 56.532 54.840 0.003 0.000 0.751 10 L CB -0.407 41.639 42.059 -0.021 0.000 0.889 10 L HN 0.145 nan 8.230 nan 0.000 0.432 11 K N -0.459 119.933 120.400 -0.013 0.000 2.015 11 K HA -0.260 4.060 4.320 -0.000 0.000 0.216 11 K C 2.301 178.896 176.600 -0.009 0.000 1.052 11 K CA 2.016 58.293 56.287 -0.017 0.000 0.937 11 K CB -0.523 31.973 32.500 -0.007 0.000 0.719 11 K HN 0.246 nan 8.250 nan 0.000 0.446 12 S N 0.925 116.624 115.700 -0.000 0.000 2.387 12 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 12 S C 1.884 176.483 174.600 -0.002 0.000 1.035 12 S CA 1.170 59.371 58.200 0.001 0.000 1.014 12 S CB -0.229 62.975 63.200 0.006 0.000 0.836 12 S HN 0.263 nan 8.310 nan 0.000 0.466 13 I N 0.296 120.865 120.570 -0.002 0.000 3.030 13 I HA 0.008 4.178 4.170 -0.000 0.000 0.270 13 I C 2.379 178.490 176.117 -0.010 0.000 1.211 13 I CA 0.532 61.830 61.300 -0.004 0.000 1.479 13 I CB -0.147 37.853 38.000 -0.000 0.000 1.105 13 I HN 0.288 nan 8.210 nan 0.000 0.447 14 K N 0.727 121.117 120.400 -0.015 0.000 2.097 14 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 14 K C 1.807 178.397 176.600 -0.016 0.000 1.050 14 K CA 1.050 57.325 56.287 -0.021 0.000 0.938 14 K CB -0.112 32.369 32.500 -0.032 0.000 0.718 14 K HN 0.241 nan 8.250 nan 0.000 0.442 15 N N 1.501 120.193 118.700 -0.013 0.000 2.039 15 N HA -0.133 4.607 4.740 -0.000 0.000 0.193 15 N C 1.891 177.396 175.510 -0.008 0.000 1.044 15 N CA 1.167 54.211 53.050 -0.010 0.000 0.847 15 N CB -0.351 38.131 38.487 -0.007 0.000 1.030 15 N HN 0.107 nan 8.380 nan 0.000 0.422 16 I N 1.392 121.958 120.570 -0.007 0.000 2.145 16 I HA -0.325 3.845 4.170 -0.000 0.000 0.244 16 I C 2.610 178.723 176.117 -0.007 0.000 1.075 16 I CA 1.308 62.604 61.300 -0.006 0.000 1.332 16 I CB -0.349 37.649 38.000 -0.004 0.000 1.033 16 I HN 0.288 nan 8.210 nan 0.000 0.410 17 Q N 1.340 121.135 119.800 -0.008 0.000 2.077 17 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 17 Q C 2.158 178.152 176.000 -0.009 0.000 0.989 17 Q CA 1.854 57.651 55.803 -0.009 0.000 0.853 17 Q CB -0.061 28.670 28.738 -0.011 0.000 0.907 17 Q HN 0.512 nan 8.270 nan 0.000 0.418 18 K N -0.067 120.327 120.400 -0.010 0.000 2.057 18 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 18 K C 2.236 178.831 176.600 -0.008 0.000 1.049 18 K CA 1.293 57.575 56.287 -0.010 0.000 0.931 18 K CB -0.169 32.324 32.500 -0.010 0.000 0.714 18 K HN 0.273 nan 8.250 nan 0.000 0.440 19 I N 0.729 121.295 120.570 -0.007 0.000 2.394 19 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 19 I C 2.062 178.175 176.117 -0.006 0.000 1.136 19 I CA 1.077 62.373 61.300 -0.006 0.000 1.425 19 I CB -0.368 37.629 38.000 -0.005 0.000 1.079 19 I HN 0.133 nan 8.210 nan 0.000 0.425 20 T N 0.214 114.764 114.554 -0.007 0.000 2.942 20 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 20 T C 1.963 176.659 174.700 -0.007 0.000 1.062 20 T CA 0.988 63.084 62.100 -0.007 0.000 1.139 20 T CB -0.027 68.836 68.868 -0.008 0.000 0.883 20 T HN 0.252 nan 8.240 nan 0.000 0.468 21 K N 0.727 121.122 120.400 -0.007 0.000 2.097 21 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 21 K C 2.658 179.254 176.600 -0.006 0.000 1.050 21 K CA 0.981 57.264 56.287 -0.007 0.000 0.938 21 K CB -0.172 32.323 32.500 -0.007 0.000 0.718 21 K HN 0.147 nan 8.250 nan 0.000 0.442 22 S N 0.569 116.266 115.700 -0.006 0.000 2.368 22 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 22 S C 1.901 176.499 174.600 -0.004 0.000 1.029 22 S CA 1.191 59.388 58.200 -0.004 0.000 0.988 22 S CB -0.073 63.125 63.200 -0.004 0.000 0.838 22 S HN 0.260 nan 8.310 nan 0.000 0.462 23 M N 1.500 121.098 119.600 -0.004 0.000 2.213 23 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 23 M C 2.182 178.479 176.300 -0.005 0.000 1.062 23 M CA 1.631 56.928 55.300 -0.004 0.000 1.105 23 M CB -0.522 32.074 32.600 -0.005 0.000 1.385 23 M HN 0.408 nan 8.290 nan 0.000 0.417 24 K N 0.737 121.134 120.400 -0.006 0.000 2.097 24 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 24 K C 1.744 178.341 176.600 -0.004 0.000 1.049 24 K CA 1.561 57.844 56.287 -0.006 0.000 0.933 24 K CB -0.276 32.220 32.500 -0.007 0.000 0.717 24 K HN 0.332 nan 8.250 nan 0.000 0.442 25 M N 1.078 120.676 119.600 -0.003 0.000 2.098 25 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 25 M C 2.278 178.577 176.300 -0.001 0.000 1.072 25 M CA 1.169 56.468 55.300 -0.002 0.000 1.133 25 M CB -0.178 32.421 32.600 -0.003 0.000 1.344 25 M HN -0.019 nan 8.290 nan 0.000 0.414 26 V N 0.890 120.804 119.914 -0.001 0.000 2.220 26 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 26 V C 2.650 178.745 176.094 0.002 0.000 1.056 26 V CA 2.307 64.608 62.300 0.001 0.000 1.016 26 V CB -1.407 30.417 31.823 0.002 0.000 0.639 26 V HN 0.569 nan 8.190 nan 0.000 0.446 27 A N 0.008 122.829 122.820 0.001 0.000 1.881 27 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 27 A C 2.467 180.052 177.584 0.002 0.000 1.215 27 A CA 3.209 55.248 52.037 0.002 0.000 0.648 27 A CB -1.248 17.751 19.000 -0.002 0.000 0.832 27 A HN 0.744 nan 8.150 nan 0.000 0.455 28 A N -0.433 122.387 122.820 0.000 0.000 1.903 28 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 28 A C 2.580 180.165 177.584 0.001 0.000 1.191 28 A CA 3.077 55.114 52.037 0.000 0.000 0.638 28 A CB -1.302 17.698 19.000 -0.001 0.000 0.823 28 A HN 1.368 nan 8.150 nan 0.000 0.451 29 A N -0.370 122.451 122.820 0.002 0.000 1.865 29 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 29 A C 1.561 179.147 177.584 0.003 0.000 1.191 29 A CA 1.625 53.663 52.037 0.002 0.000 0.623 29 A CB -0.418 18.584 19.000 0.002 0.000 0.826 29 A HN 0.590 nan 8.150 nan 0.000 0.444 78 C N 2.280 121.427 119.300 -0.255 0.000 2.814 78 C HA 0.807 5.267 4.460 -0.000 0.000 0.242 78 C C 1.506 176.383 174.990 -0.188 0.000 1.704 78 C CA 0.127 59.011 59.018 -0.224 0.000 1.608 78 C CB -0.740 26.826 27.740 -0.290 0.000 2.939 78 C HN 1.622 nan 8.230 nan 0.000 0.512 79 G N 1.876 110.597 108.800 -0.131 0.000 2.574 79 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.286 79 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.286 79 G C 0.643 175.487 174.900 -0.093 0.000 1.212 79 G CA 0.376 45.423 45.100 -0.088 0.000 0.979 79 G HN 1.310 nan 8.290 nan 0.000 0.557 80 A N -0.479 122.307 122.820 -0.057 0.000 2.532 80 A HA 0.611 4.931 4.320 -0.000 0.000 0.273 80 A C 1.950 179.523 177.584 -0.017 0.000 1.342 80 A CA 0.723 52.740 52.037 -0.034 0.000 0.929 80 A CB -0.279 18.712 19.000 -0.015 0.000 1.051 80 A HN 0.572 nan 8.150 nan 0.000 0.521 81 I N 0.115 120.660 120.570 -0.041 0.000 2.086 81 I HA -0.209 3.961 4.170 -0.000 0.000 0.233 81 I C 2.141 178.332 176.117 0.125 0.000 1.060 81 I CA 1.797 63.114 61.300 0.028 0.000 1.326 81 I CB -1.617 36.399 38.000 0.026 0.000 1.067 81 I HN 0.589 nan 8.210 nan 0.000 0.398 82 H N 0.178 119.248 119.070 0.000 0.000 2.489 82 H HA -0.101 4.455 4.556 -0.000 0.000 0.295 82 H C 2.357 177.685 175.328 0.000 0.000 1.082 82 H CA 0.971 57.020 56.048 0.000 0.000 1.295 82 H CB 0.048 29.810 29.762 0.000 0.000 1.380 82 H HN 0.323 nan 8.280 nan 0.000 0.548 83 S N 0.594 116.356 115.700 0.103 0.000 2.344 83 S HA -0.191 4.279 4.470 -0.000 0.000 0.217 83 S C 2.417 177.043 174.600 0.044 0.000 1.033 83 S CA 1.315 59.546 58.200 0.052 0.000 1.017 83 S CB -0.295 62.914 63.200 0.017 0.000 0.941 83 S HN 0.360 nan 8.310 nan 0.000 0.430 84 S N 1.786 117.509 115.700 0.038 0.000 2.359 84 S HA -0.161 4.308 4.470 -0.000 0.000 0.222 84 S C 2.368 176.985 174.600 0.029 0.000 1.038 84 S CA 1.664 59.881 58.200 0.028 0.000 1.051 84 S CB -1.058 62.156 63.200 0.025 0.000 0.944 84 S HN 0.565 nan 8.310 nan 0.000 0.433 85 V N 1.027 120.963 119.914 0.037 0.000 2.332 85 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 85 V C 2.308 178.414 176.094 0.020 0.000 1.055 85 V CA 1.702 64.017 62.300 0.026 0.000 1.038 85 V CB -1.558 30.280 31.823 0.025 0.000 0.651 85 V HN 0.443 nan 8.190 nan 0.000 0.450 86 A N 0.921 123.757 122.820 0.028 0.000 1.855 86 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 86 A C 2.292 179.886 177.584 0.016 0.000 1.191 86 A CA 1.972 54.021 52.037 0.020 0.000 0.613 86 A CB -0.647 18.370 19.000 0.029 0.000 0.829 86 A HN 0.606 nan 8.150 nan 0.000 0.442 87 K N -0.288 120.123 120.400 0.019 0.000 2.281 87 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 87 K C 1.457 178.063 176.600 0.011 0.000 1.046 87 K CA 1.130 57.425 56.287 0.014 0.000 0.938 87 K CB -0.103 32.405 32.500 0.014 0.000 0.737 87 K HN 0.750 nan 8.250 nan 0.000 0.458 222 T N 3.189 117.753 114.554 0.016 0.000 2.602 222 T HA -0.218 4.132 4.350 -0.000 0.000 0.264 222 T C 2.072 176.781 174.700 0.015 0.000 1.085 222 T CA 2.786 64.893 62.100 0.013 0.000 1.164 222 T CB -0.992 67.882 68.868 0.010 0.000 0.860 222 T HN 0.584 nan 8.240 nan 0.000 0.442 223 S N 0.576 116.287 115.700 0.018 0.000 2.351 223 S HA -0.164 4.306 4.470 -0.000 0.000 0.220 223 S C 1.993 176.608 174.600 0.024 0.000 1.035 223 S CA 1.556 59.768 58.200 0.020 0.000 1.031 223 S CB -0.517 62.699 63.200 0.025 0.000 0.928 223 S HN 0.637 nan 8.310 nan 0.000 0.433 224 E N 0.700 120.925 120.200 0.042 0.000 2.068 224 E HA -0.281 4.069 4.350 -0.000 0.000 0.207 224 E C 2.203 178.820 176.600 0.028 0.000 1.032 224 E CA 1.477 57.911 56.400 0.057 0.000 0.839 224 E CB -0.077 29.678 29.700 0.091 0.000 0.758 224 E HN 0.308 nan 8.360 nan 0.000 0.457 225 Q N 0.210 120.025 119.800 0.024 0.000 2.079 225 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 225 Q C 2.387 178.390 176.000 0.004 0.000 0.974 225 Q CA 1.329 57.140 55.803 0.013 0.000 0.840 225 Q CB -0.449 28.296 28.738 0.012 0.000 0.898 225 Q HN 0.206 nan 8.270 nan 0.000 0.430 226 S N 1.504 117.207 115.700 0.005 0.000 2.392 226 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 226 S C 2.031 176.628 174.600 -0.005 0.000 1.041 226 S CA 1.656 59.857 58.200 0.001 0.000 1.100 226 S CB -0.689 62.512 63.200 0.003 0.000 1.029 226 S HN 0.573 nan 8.310 nan 0.000 0.424 227 A N 1.757 124.572 122.820 -0.008 0.000 1.903 227 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 227 A C 2.141 179.708 177.584 -0.028 0.000 1.191 227 A CA 2.165 54.189 52.037 -0.021 0.000 0.638 227 A CB -0.739 18.242 19.000 -0.031 0.000 0.823 227 A HN 0.488 nan 8.150 nan 0.000 0.451 228 R N -0.926 119.558 120.500 -0.027 0.000 2.081 228 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 228 R C 2.295 178.585 176.300 -0.018 0.000 1.131 228 R CA 1.722 57.806 56.100 -0.027 0.000 0.960 228 R CB -0.358 29.931 30.300 -0.018 0.000 0.856 228 R HN 0.662 nan 8.270 nan 0.000 0.436 229 M N 0.493 120.086 119.600 -0.011 0.000 2.084 229 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 229 M C 1.665 177.958 176.300 -0.011 0.000 1.072 229 M CA 2.637 57.931 55.300 -0.009 0.000 1.107 229 M CB -0.416 32.180 32.600 -0.005 0.000 1.299 229 M HN 0.201 nan 8.290 nan 0.000 0.413 230 T N 1.420 115.967 114.554 -0.012 0.000 2.570 230 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 230 T C 1.887 176.578 174.700 -0.015 0.000 1.071 230 T CA 2.108 64.201 62.100 -0.012 0.000 1.172 230 T CB -1.222 67.639 68.868 -0.013 0.000 0.864 230 T HN 0.644 nan 8.240 nan 0.000 0.421 231 A N 2.389 125.197 122.820 -0.021 0.000 1.870 231 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 231 A C 2.400 179.973 177.584 -0.019 0.000 1.224 231 A CA 2.484 54.507 52.037 -0.024 0.000 0.650 231 A CB -0.847 18.132 19.000 -0.035 0.000 0.836 231 A HN 0.379 nan 8.150 nan 0.000 0.454 232 M N -0.187 119.402 119.600 -0.018 0.000 2.159 232 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 232 M C 1.606 177.899 176.300 -0.011 0.000 1.063 232 M CA 1.265 56.557 55.300 -0.014 0.000 1.110 232 M CB -1.753 30.840 32.600 -0.012 0.000 1.374 232 M HN 0.415 nan 8.290 nan 0.000 0.411 233 D N 0.782 121.176 120.400 -0.011 0.000 2.120 233 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 233 D C 1.678 177.972 176.300 -0.009 0.000 0.994 233 D CA 1.343 55.338 54.000 -0.009 0.000 0.838 233 D CB -0.428 40.367 40.800 -0.008 0.000 0.976 233 D HN 0.312 nan 8.370 nan 0.000 0.447 234 N N 1.223 119.918 118.700 -0.009 0.000 2.037 234 N HA -0.188 4.552 4.740 -0.000 0.000 0.196 234 N C 1.860 177.365 175.510 -0.009 0.000 1.034 234 N CA 1.544 54.589 53.050 -0.009 0.000 0.861 234 N CB -0.721 37.761 38.487 -0.010 0.000 1.039 234 N HN 0.172 nan 8.380 nan 0.000 0.427 235 A N 0.958 123.772 122.820 -0.010 0.000 1.948 235 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 235 A C 2.506 180.085 177.584 -0.008 0.000 1.177 235 A CA 2.569 54.600 52.037 -0.010 0.000 0.636 235 A CB -0.964 18.029 19.000 -0.011 0.000 0.815 235 A HN 0.538 nan 8.150 nan 0.000 0.449 236 S N -0.058 115.637 115.700 -0.008 0.000 2.368 236 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 236 S C 1.892 176.488 174.600 -0.007 0.000 1.029 236 S CA 1.499 59.694 58.200 -0.008 0.000 0.988 236 S CB -0.392 62.803 63.200 -0.008 0.000 0.838 236 S HN 0.641 nan 8.310 nan 0.000 0.462 237 K N 1.654 122.050 120.400 -0.007 0.000 2.001 237 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 237 K C 2.196 178.793 176.600 -0.005 0.000 1.048 237 K CA 1.368 57.651 56.287 -0.006 0.000 0.932 237 K CB -0.449 32.047 32.500 -0.005 0.000 0.715 237 K HN 0.328 nan 8.250 nan 0.000 0.437 238 N N 1.070 119.767 118.700 -0.005 0.000 2.184 238 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 238 N C 1.692 177.200 175.510 -0.003 0.000 1.011 238 N CA 1.570 54.618 53.050 -0.004 0.000 0.867 238 N CB -0.229 38.256 38.487 -0.004 0.000 0.993 238 N HN 0.269 nan 8.380 nan 0.000 0.433 239 A N 0.247 123.064 122.820 -0.004 0.000 1.898 239 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 239 A C 2.550 180.131 177.584 -0.005 0.000 1.183 239 A CA 1.099 53.133 52.037 -0.004 0.000 0.622 239 A CB -0.536 18.461 19.000 -0.006 0.000 0.824 239 A HN 0.201 nan 8.150 nan 0.000 0.444 240 S N -0.204 115.492 115.700 -0.006 0.000 2.368 240 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 240 S C 1.829 176.427 174.600 -0.004 0.000 1.030 240 S CA 1.496 59.691 58.200 -0.007 0.000 0.999 240 S CB -0.290 62.906 63.200 -0.008 0.000 0.844 240 S HN 0.664 nan 8.310 nan 0.000 0.459 241 E N 0.336 120.535 120.200 -0.003 0.000 2.204 241 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 241 E C 1.962 178.563 176.600 0.002 0.000 0.989 241 E CA 0.772 57.172 56.400 -0.000 0.000 0.824 241 E CB -0.130 29.570 29.700 -0.000 0.000 0.756 241 E HN 0.480 nan 8.360 nan 0.000 0.477 242 M N 0.359 119.960 119.600 0.002 0.000 2.193 242 M HA -0.082 4.397 4.480 -0.000 0.000 0.265 242 M C 2.035 178.339 176.300 0.007 0.000 1.071 242 M CA 1.217 56.520 55.300 0.005 0.000 1.140 242 M CB 0.149 32.752 32.600 0.004 0.000 1.369 242 M HN 0.039 nan 8.290 nan 0.000 0.423 243 I N 0.452 121.022 120.570 0.001 0.000 2.179 243 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 243 I C 1.631 177.748 176.117 0.000 0.000 1.088 243 I CA 1.345 62.643 61.300 -0.003 0.000 1.357 243 I CB -0.709 37.282 38.000 -0.015 0.000 1.051 243 I HN 0.265 nan 8.210 nan 0.000 0.409 244 D N 0.718 121.118 120.400 -0.000 0.000 2.190 244 D HA -0.227 4.412 4.640 -0.000 0.000 0.200 244 D C 2.105 178.414 176.300 0.014 0.000 0.992 244 D CA 1.262 55.264 54.000 0.004 0.000 0.854 244 D CB -0.132 40.670 40.800 0.002 0.000 0.936 244 D HN 0.273 nan 8.370 nan 0.000 0.462 245 K N -0.183 120.227 120.400 0.017 0.000 2.186 245 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 245 K C 2.111 178.734 176.600 0.039 0.000 1.052 245 K CA 0.122 56.424 56.287 0.024 0.000 0.965 245 K CB 0.133 32.644 32.500 0.018 0.000 0.746 245 K HN 0.098 nan 8.250 nan 0.000 0.457 246 L N 0.523 121.770 121.223 0.042 0.000 2.056 246 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 246 L C 2.233 179.172 176.870 0.115 0.000 1.078 246 L CA 1.426 56.307 54.840 0.069 0.000 0.749 246 L CB -0.611 41.484 42.059 0.060 0.000 0.901 246 L HN 0.233 nan 8.230 nan 0.000 0.433 247 T N 0.392 114.993 114.554 0.078 0.000 2.746 247 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 247 T C 1.992 176.781 174.700 0.149 0.000 1.039 247 T CA 1.152 63.311 62.100 0.098 0.000 1.142 247 T CB -0.252 68.618 68.868 0.002 0.000 0.866 247 T HN 0.176 nan 8.240 nan 0.000 0.444 248 L N 0.788 122.065 121.223 0.090 0.000 1.989 248 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 248 L C 2.956 179.879 176.870 0.089 0.000 1.071 248 L CA 1.402 56.288 54.840 0.077 0.000 0.749 248 L CB -1.235 40.851 42.059 0.046 0.000 0.890 248 L HN 0.270 nan 8.230 nan 0.000 0.431 249 T N -0.294 114.310 114.554 0.082 0.000 2.803 249 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 249 T C 1.510 176.251 174.700 0.070 0.000 1.052 249 T CA 1.343 63.478 62.100 0.059 0.000 1.136 249 T CB -0.394 68.504 68.868 0.049 0.000 0.864 249 T HN 0.181 nan 8.240 nan 0.000 0.467 250 F N 3.137 123.087 119.950 -0.001 0.000 2.010 250 F HA -0.198 4.329 4.527 -0.000 0.000 0.296 250 F C 2.222 178.022 175.800 -0.001 0.000 1.146 250 F CA 1.543 59.543 58.000 -0.001 0.000 1.181 250 F CB -0.407 38.593 39.000 -0.001 0.000 0.965 250 F HN 0.062 nan 8.300 nan 0.000 0.480 251 N N 0.588 119.432 118.700 0.241 0.000 2.043 251 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 251 N C 1.959 177.473 175.510 0.005 0.000 1.037 251 N CA 1.675 54.799 53.050 0.124 0.000 0.851 251 N CB -0.740 37.834 38.487 0.146 0.000 1.027 251 N HN 0.318 nan 8.380 nan 0.000 0.422 252 R N 0.346 120.852 120.500 0.011 0.000 2.143 252 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 252 R C 2.278 178.546 176.300 -0.053 0.000 1.126 252 R CA 2.337 58.428 56.100 -0.013 0.000 0.927 252 R CB -0.787 29.509 30.300 -0.006 0.000 0.860 252 R HN 0.275 nan 8.270 nan 0.000 0.433 253 T N 0.233 114.733 114.554 -0.089 0.000 2.833 253 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 253 T C 1.698 176.285 174.700 -0.188 0.000 1.054 253 T CA 1.294 63.312 62.100 -0.135 0.000 1.135 253 T CB -0.199 68.569 68.868 -0.166 0.000 0.869 253 T HN 0.301 nan 8.240 nan 0.000 0.466 254 R N 0.890 121.243 120.500 -0.245 0.000 2.066 254 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 254 R C 2.469 178.707 176.300 -0.103 0.000 1.131 254 R CA 1.370 57.333 56.100 -0.229 0.000 0.955 254 R CB -0.137 30.050 30.300 -0.188 0.000 0.851 254 R HN 0.476 nan 8.270 nan 0.000 0.432 255 Q N -0.275 119.487 119.800 -0.062 0.000 2.084 255 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 255 Q C 2.160 178.137 176.000 -0.038 0.000 0.978 255 Q CA 1.618 57.401 55.803 -0.033 0.000 0.844 255 Q CB -0.132 28.596 28.738 -0.016 0.000 0.898 255 Q HN 0.426 nan 8.270 nan 0.000 0.426 256 A N 0.432 123.223 122.820 -0.048 0.000 1.883 256 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 256 A C 2.353 179.910 177.584 -0.045 0.000 1.186 256 A CA 1.518 53.529 52.037 -0.043 0.000 0.624 256 A CB -0.874 18.098 19.000 -0.047 0.000 0.822 256 A HN 0.224 nan 8.150 nan 0.000 0.444 257 V N 0.447 120.323 119.914 -0.062 0.000 2.287 257 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 257 V C 2.453 178.523 176.094 -0.039 0.000 1.053 257 V CA 2.105 64.371 62.300 -0.056 0.000 1.027 257 V CB -0.653 31.126 31.823 -0.075 0.000 0.646 257 V HN 0.583 nan 8.190 nan 0.000 0.447 258 I N -0.108 120.440 120.570 -0.037 0.000 2.163 258 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 258 I C 2.531 178.636 176.117 -0.019 0.000 1.085 258 I CA 2.045 63.331 61.300 -0.023 0.000 1.347 258 I CB -1.017 36.973 38.000 -0.017 0.000 1.044 258 I HN 0.330 nan 8.210 nan 0.000 0.408 259 T N 0.777 115.320 114.554 -0.019 0.000 2.699 259 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 259 T C 1.939 176.630 174.700 -0.015 0.000 1.036 259 T CA 1.550 63.641 62.100 -0.015 0.000 1.147 259 T CB -0.244 68.615 68.868 -0.016 0.000 0.862 259 T HN 0.319 nan 8.240 nan 0.000 0.446 260 K N 1.058 121.446 120.400 -0.019 0.000 1.985 260 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 260 K C 2.421 179.012 176.600 -0.015 0.000 1.047 260 K CA 1.802 58.078 56.287 -0.018 0.000 0.932 260 K CB -0.270 32.217 32.500 -0.022 0.000 0.716 260 K HN 0.445 nan 8.250 nan 0.000 0.439 261 E N 0.412 120.603 120.200 -0.016 0.000 2.147 261 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 261 E C 2.061 178.655 176.600 -0.010 0.000 1.005 261 E CA 1.270 57.662 56.400 -0.013 0.000 0.810 261 E CB -0.071 29.621 29.700 -0.014 0.000 0.736 261 E HN 0.215 nan 8.360 nan 0.000 0.460 262 L N 0.971 122.188 121.223 -0.009 0.000 2.027 262 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 262 L C 2.171 179.037 176.870 -0.007 0.000 1.074 262 L CA 1.533 56.369 54.840 -0.007 0.000 0.745 262 L CB -0.621 41.434 42.059 -0.007 0.000 0.898 262 L HN 0.281 nan 8.230 nan 0.000 0.433 263 I N -0.569 119.996 120.570 -0.008 0.000 2.286 263 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 263 I C 2.359 178.472 176.117 -0.006 0.000 1.115 263 I CA 1.194 62.490 61.300 -0.007 0.000 1.392 263 I CB -0.309 37.687 38.000 -0.008 0.000 1.065 263 I HN 0.374 nan 8.210 nan 0.000 0.418 264 E N 0.973 121.169 120.200 -0.007 0.000 2.051 264 E HA -0.202 4.147 4.350 -0.000 0.000 0.192 264 E C 2.343 178.939 176.600 -0.005 0.000 0.991 264 E CA 1.243 57.639 56.400 -0.007 0.000 0.799 264 E CB -0.084 29.611 29.700 -0.008 0.000 0.748 264 E HN 0.463 nan 8.360 nan 0.000 0.449 265 I N 0.958 121.525 120.570 -0.005 0.000 2.194 265 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 265 I C 2.270 178.384 176.117 -0.004 0.000 1.093 265 I CA 1.201 62.498 61.300 -0.004 0.000 1.355 265 I CB -0.138 37.860 38.000 -0.004 0.000 1.046 265 I HN 0.145 nan 8.210 nan 0.000 0.413 266 I N -0.616 119.952 120.570 -0.004 0.000 2.406 266 I HA -0.188 3.982 4.170 -0.000 0.000 0.249 266 I C 2.519 178.634 176.117 -0.003 0.000 1.122 266 I CA 0.753 62.051 61.300 -0.003 0.000 1.431 266 I CB -0.224 37.774 38.000 -0.003 0.000 1.087 266 I HN 0.077 nan 8.210 nan 0.000 0.424 267 S N 0.937 116.635 115.700 -0.004 0.000 2.383 267 S HA -0.149 4.320 4.470 -0.000 0.000 0.229 267 S C 2.083 176.681 174.600 -0.003 0.000 1.030 267 S CA 1.493 59.691 58.200 -0.003 0.000 1.002 267 S CB -0.613 62.585 63.200 -0.004 0.000 0.829 267 S HN 0.652 nan 8.310 nan 0.000 0.467 268 G N 0.976 109.774 108.800 -0.003 0.000 2.403 268 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 268 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 268 G C 1.528 176.427 174.900 -0.002 0.000 1.154 268 G CA 0.762 45.860 45.100 -0.003 0.000 0.784 268 G HN 0.566 nan 8.290 nan 0.000 0.538 269 A N 1.154 123.973 122.820 -0.002 0.000 1.898 269 A HA 0.376 4.696 4.320 -0.000 0.000 0.216 269 A C 2.625 180.208 177.584 -0.002 0.000 1.181 269 A CA 1.926 53.962 52.037 -0.002 0.000 0.620 269 A CB -0.613 18.386 19.000 -0.002 0.000 0.819 269 A HN 0.767 nan 8.150 nan 0.000 0.442 270 A N -0.940 121.879 122.820 -0.002 0.000 2.235 270 A HA 0.457 4.777 4.320 -0.000 0.000 0.208 270 A C 1.811 179.394 177.584 -0.002 0.000 1.172 270 A CA 1.180 53.216 52.037 -0.002 0.000 0.786 270 A CB -0.529 18.470 19.000 -0.002 0.000 0.804 270 A HN 0.950 nan 8.150 nan 0.000 0.479 271 A N -0.848 121.971 122.820 -0.002 0.000 2.348 271 A HA 0.542 4.862 4.320 -0.000 0.000 0.224 271 A C 0.823 178.406 177.584 -0.002 0.000 1.227 271 A CA -0.264 51.772 52.037 -0.002 0.000 0.885 271 A CB -0.087 18.912 19.000 -0.002 0.000 0.933 271 A HN 0.404 nan 8.150 nan 0.000 0.506 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502