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 2o9u_1_X DATA FIRST_RESID 1001 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE GFREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP 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 1001 G HA2 0.000 nan 3.960 nan 0.000 0.244 1001 G HA3 0.000 4.095 3.960 0.225 0.000 0.244 1001 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1001 G CA 0.000 44.957 45.100 -0.239 0.000 0.502 1002 E N -0.153 120.019 120.200 -0.046 0.000 2.222 1002 E HA 0.413 4.898 4.350 0.225 0.000 0.267 1002 E C -1.041 175.551 176.600 -0.013 0.000 0.963 1002 E CA -0.806 55.574 56.400 -0.032 0.000 0.837 1002 E CB 1.909 31.638 29.700 0.048 0.000 1.183 1002 E HN 0.367 nan 8.360 nan 0.000 0.403 1003 W N 1.034 122.350 121.300 0.027 0.000 2.202 1003 W HA 0.161 4.942 4.660 0.202 0.000 0.332 1003 W C 0.199 176.735 176.519 0.028 0.000 1.263 1003 W CA -0.096 57.262 57.345 0.023 0.000 1.223 1003 W CB 0.673 30.149 29.460 0.027 0.000 1.128 1003 W HN 0.307 nan 8.180 nan 0.000 0.573 1004 E N 2.709 123.111 120.200 0.337 0.000 2.241 1004 E HA 0.249 4.734 4.350 0.225 0.000 0.263 1004 E C -0.817 175.890 176.600 0.178 0.000 0.882 1004 E CA -0.903 55.614 56.400 0.194 0.000 0.769 1004 E CB 1.394 31.174 29.700 0.134 0.000 1.185 1004 E HN 0.076 nan 8.360 nan 0.000 0.415 1005 I N 4.665 125.310 120.570 0.124 0.000 2.683 1005 I HA 0.075 4.380 4.170 0.225 0.000 0.286 1005 I C 0.358 176.534 176.117 0.099 0.000 1.175 1005 I CA 0.045 61.404 61.300 0.099 0.000 1.429 1005 I CB -0.640 37.398 38.000 0.065 0.000 1.371 1005 I HN 0.561 nan 8.210 nan 0.000 0.569 1006 I N 2.477 123.116 120.570 0.115 0.000 2.608 1006 I HA 0.541 4.846 4.170 0.225 0.000 0.295 1006 I C -0.260 175.918 176.117 0.102 0.000 1.049 1006 I CA -0.886 60.478 61.300 0.107 0.000 1.063 1006 I CB 2.333 40.414 38.000 0.136 0.000 1.248 1006 I HN 0.267 nan 8.210 nan 0.000 0.424 1007 D N 4.246 124.693 120.400 0.078 0.000 2.384 1007 D HA 0.414 5.189 4.640 0.225 0.000 0.244 1007 D C 0.016 176.373 176.300 0.095 0.000 1.251 1007 D CA -0.137 53.907 54.000 0.074 0.000 0.961 1007 D CB 1.391 42.223 40.800 0.053 0.000 1.116 1007 D HN 0.652 nan 8.370 nan 0.000 0.484 1008 I N -2.461 118.162 120.570 0.089 0.000 2.677 1008 I HA 0.766 5.071 4.170 0.225 0.000 0.305 1008 I C 0.637 176.809 176.117 0.091 0.000 0.988 1008 I CA -0.407 60.954 61.300 0.102 0.000 1.260 1008 I CB 1.509 39.569 38.000 0.100 0.000 1.410 1008 I HN 0.414 nan 8.210 nan 0.000 0.523 1009 G N 3.156 112.016 108.800 0.101 0.000 2.360 1009 G HA2 0.235 4.330 3.960 0.225 0.000 0.276 1009 G HA3 0.235 4.330 3.960 0.225 0.000 0.276 1009 G C -2.821 172.135 174.900 0.093 0.000 1.256 1009 G CA -0.152 45.001 45.100 0.087 0.000 0.890 1009 G HN 0.339 nan 8.290 nan 0.000 0.486 1010 P HA 0.001 nan 4.420 nan 0.000 0.217 1010 P C 1.695 179.036 177.300 0.069 0.000 1.150 1010 P CA 1.117 64.255 63.100 0.063 0.000 0.832 1010 P CB -0.002 31.729 31.700 0.053 0.000 0.787 1011 F N 1.594 121.517 119.950 -0.045 0.000 2.134 1011 F HA -0.183 4.430 4.527 0.144 0.000 0.299 1011 F C 2.138 177.874 175.800 -0.106 0.000 1.097 1011 F CA 2.355 60.299 58.000 -0.092 0.000 1.264 1011 F CB -0.911 38.021 39.000 -0.114 0.000 1.001 1011 F HN -0.049 nan 8.300 nan 0.000 0.479 1012 T N -2.354 112.228 114.554 0.048 0.000 2.951 1012 T HA -0.130 4.355 4.350 0.225 0.000 0.268 1012 T C 1.807 176.499 174.700 -0.014 0.000 1.073 1012 T CA 0.779 62.864 62.100 -0.025 0.000 1.134 1012 T CB -0.387 68.547 68.868 0.111 0.000 0.884 1012 T HN 0.272 nan 8.240 nan 0.000 0.479 1013 Q N 1.780 121.594 119.800 0.025 0.000 2.096 1013 Q HA -0.055 4.420 4.340 0.225 0.000 0.204 1013 Q C 2.099 177.981 176.000 -0.197 0.000 0.982 1013 Q CA 1.682 57.505 55.803 0.033 0.000 0.850 1013 Q CB -0.566 28.203 28.738 0.051 0.000 0.901 1013 Q HN 0.750 nan 8.270 nan 0.000 0.422 1014 N N -0.182 118.381 118.700 -0.228 0.000 2.300 1014 N HA 0.008 4.883 4.740 0.225 0.000 0.179 1014 N C 1.963 177.299 175.510 -0.290 0.000 1.016 1014 N CA 0.108 52.986 53.050 -0.287 0.000 0.876 1014 N CB 0.064 38.398 38.487 -0.254 0.000 0.979 1014 N HN 0.096 nan 8.380 nan 0.000 0.432 1015 L N 0.676 121.666 121.223 -0.388 0.000 2.043 1015 L HA -0.160 4.315 4.340 0.225 0.000 0.212 1015 L C 2.556 179.407 176.870 -0.030 0.000 1.075 1015 L CA 1.349 56.022 54.840 -0.278 0.000 0.752 1015 L CB -0.781 41.043 42.059 -0.391 0.000 0.891 1015 L HN 0.288 nan 8.230 nan 0.000 0.432 1016 G N -0.230 108.562 108.800 -0.014 0.000 2.402 1016 G HA2 -0.224 3.871 3.960 0.225 0.000 0.216 1016 G HA3 -0.224 3.871 3.960 0.225 0.000 0.216 1016 G C 1.675 176.584 174.900 0.016 0.000 1.162 1016 G CA 0.536 45.735 45.100 0.164 0.000 0.777 1016 G HN 0.316 nan 8.290 nan 0.000 0.539 1017 K N -0.517 119.624 120.400 -0.432 0.000 2.057 1017 K HA -0.017 4.438 4.320 0.225 0.000 0.207 1017 K C 2.119 178.637 176.600 -0.137 0.000 1.049 1017 K CA 1.046 57.054 56.287 -0.464 0.000 0.931 1017 K CB -0.320 31.827 32.500 -0.587 0.000 0.714 1017 K HN 0.322 nan 8.250 nan 0.000 0.440 1018 F N 1.874 121.709 119.950 -0.193 0.000 2.095 1018 F HA -0.251 4.404 4.527 0.212 0.000 0.298 1018 F C 2.200 177.959 175.800 -0.069 0.000 1.104 1018 F CA 1.589 59.514 58.000 -0.125 0.000 1.232 1018 F CB -0.429 38.491 39.000 -0.134 0.000 0.987 1018 F HN -0.015 nan 8.300 nan 0.000 0.475 1019 A N -0.084 122.741 122.820 0.008 0.000 1.902 1019 A HA -0.140 4.315 4.320 0.225 0.000 0.217 1019 A C 2.297 179.794 177.584 -0.144 0.000 1.181 1019 A CA 2.062 54.089 52.037 -0.016 0.000 0.623 1019 A CB -1.423 17.722 19.000 0.242 0.000 0.818 1019 A HN 0.302 nan 8.150 nan 0.000 0.443 1020 V N 0.736 120.623 119.914 -0.046 0.000 2.407 1020 V HA -0.241 4.014 4.120 0.225 0.000 0.248 1020 V C 2.424 178.379 176.094 -0.232 0.000 1.055 1020 V CA 2.220 64.451 62.300 -0.116 0.000 1.049 1020 V CB -0.706 31.170 31.823 0.088 0.000 0.662 1020 V HN 0.706 nan 8.190 nan 0.000 0.455 1021 D N 0.056 120.316 120.400 -0.233 0.000 2.092 1021 D HA -0.209 4.566 4.640 0.225 0.000 0.193 1021 D C 2.080 178.185 176.300 -0.326 0.000 0.994 1021 D CA 1.415 55.266 54.000 -0.249 0.000 0.828 1021 D CB 0.091 40.752 40.800 -0.232 0.000 0.963 1021 D HN 0.406 nan 8.370 nan 0.000 0.450 1022 E N 0.450 120.367 120.200 -0.473 0.000 2.110 1022 E HA -0.184 4.301 4.350 0.225 0.000 0.193 1022 E C 1.998 178.379 176.600 -0.365 0.000 0.988 1022 E CA 0.744 56.886 56.400 -0.431 0.000 0.804 1022 E CB -0.235 29.145 29.700 -0.533 0.000 0.745 1022 E HN 0.413 nan 8.360 nan 0.000 0.458 1023 E N 1.130 121.039 120.200 -0.485 0.000 2.072 1023 E HA -0.113 4.372 4.350 0.225 0.000 0.190 1023 E C 1.812 178.178 176.600 -0.389 0.000 0.982 1023 E CA 0.838 56.876 56.400 -0.603 0.000 0.803 1023 E CB -0.144 28.773 29.700 -1.306 0.000 0.755 1023 E HN 0.045 nan 8.360 nan 0.000 0.453 1024 N N 0.638 119.143 118.700 -0.324 0.000 2.061 1024 N HA -0.168 4.706 4.740 0.225 0.000 0.193 1024 N C 1.430 176.850 175.510 -0.150 0.000 1.030 1024 N CA 1.416 54.347 53.050 -0.197 0.000 0.856 1024 N CB -0.119 38.275 38.487 -0.155 0.000 1.023 1024 N HN 0.205 nan 8.380 nan 0.000 0.424 1025 K N 0.165 120.469 120.400 -0.160 0.000 2.283 1025 K HA 0.051 4.506 4.320 0.225 0.000 0.202 1025 K C 1.998 178.540 176.600 -0.097 0.000 1.048 1025 K CA 0.476 56.694 56.287 -0.115 0.000 0.948 1025 K CB 0.072 32.501 32.500 -0.118 0.000 0.742 1025 K HN 0.215 nan 8.250 nan 0.000 0.458 1026 I N -0.271 120.231 120.570 -0.114 0.000 2.286 1026 I HA -0.146 4.159 4.170 0.225 0.000 0.245 1026 I C 1.694 177.776 176.117 -0.058 0.000 1.104 1026 I CA 1.314 62.567 61.300 -0.079 0.000 1.397 1026 I CB -0.167 37.785 38.000 -0.081 0.000 1.072 1026 I HN 0.457 nan 8.210 nan 0.000 0.417 1027 G N 0.304 109.064 108.800 -0.066 0.000 2.234 1027 G HA2 -0.316 3.779 3.960 0.225 0.000 0.235 1027 G HA3 -0.316 3.779 3.960 0.225 0.000 0.235 1027 G C 0.850 175.728 174.900 -0.035 0.000 0.997 1027 G CA 0.507 45.578 45.100 -0.047 0.000 0.623 1027 G HN 0.438 nan 8.290 nan 0.000 0.514 1028 Q N -0.533 119.252 119.800 -0.025 0.000 2.364 1028 Q HA 0.206 4.681 4.340 0.225 0.000 0.207 1028 Q C 1.513 177.373 176.000 -0.234 0.000 0.970 1028 Q CA 1.526 57.269 55.803 -0.100 0.000 0.888 1028 Q CB -0.218 28.459 28.738 -0.102 0.000 0.951 1028 Q HN 0.666 nan 8.270 nan 0.000 0.469 1029 Y N 0.148 120.404 120.300 -0.074 0.000 2.584 1029 Y HA 0.395 5.086 4.550 0.235 0.000 0.254 1029 Y C 1.211 177.087 175.900 -0.039 0.000 1.177 1029 Y CA -0.087 57.988 58.100 -0.042 0.000 1.216 1029 Y CB 0.573 38.957 38.460 -0.127 0.000 1.172 1029 Y HN 0.220 nan 8.280 nan 0.000 0.529 1030 G N 1.451 110.275 108.800 0.039 0.000 2.692 1030 G HA2 -0.340 3.755 3.960 0.225 0.000 0.248 1030 G HA3 -0.340 3.755 3.960 0.225 0.000 0.248 1030 G C -0.284 174.620 174.900 0.006 0.000 1.340 1030 G CA -0.483 44.629 45.100 0.020 0.000 0.896 1030 G HN 0.353 nan 8.290 nan 0.000 0.570 1031 R N -0.268 120.234 120.500 0.004 0.000 2.267 1031 R HA 0.490 4.965 4.340 0.225 0.000 0.319 1031 R C 0.106 176.412 176.300 0.010 0.000 1.067 1031 R CA -0.357 55.737 56.100 -0.010 0.000 0.936 1031 R CB -0.136 30.160 30.300 -0.007 0.000 1.006 1031 R HN 0.438 nan 8.270 nan 0.000 0.452 1032 L N 2.975 124.189 121.223 -0.014 0.000 2.331 1032 L HA 0.416 4.891 4.340 0.225 0.000 0.275 1032 L C -0.047 176.849 176.870 0.043 0.000 1.022 1032 L CA -0.753 54.097 54.840 0.017 0.000 0.812 1032 L CB 2.283 44.309 42.059 -0.054 0.000 1.257 1032 L HN 0.600 nan 8.230 nan 0.000 0.435 1033 T N 2.073 116.677 114.554 0.084 0.000 2.772 1033 T HA 0.290 4.774 4.350 0.225 0.000 0.288 1033 T C -0.419 174.367 174.700 0.144 0.000 0.994 1033 T CA -0.315 61.846 62.100 0.102 0.000 0.951 1033 T CB 0.501 69.415 68.868 0.077 0.000 0.933 1033 T HN 0.253 nan 8.240 nan 0.000 0.447 1034 F N 3.814 123.794 119.950 0.051 0.000 2.607 1034 F HA 0.118 4.765 4.527 0.200 0.000 0.374 1034 F C 0.910 176.762 175.800 0.086 0.000 1.104 1034 F CA 0.596 58.642 58.000 0.076 0.000 1.296 1034 F CB 0.435 39.465 39.000 0.049 0.000 1.085 1034 F HN 0.646 nan 8.300 nan 0.000 0.584 1035 N N 2.301 120.537 118.700 -0.774 0.000 2.684 1035 N HA 0.153 5.028 4.740 0.225 0.000 0.220 1035 N C -1.080 173.894 175.510 -0.893 0.000 1.037 1035 N CA -0.335 52.367 53.050 -0.579 0.000 0.975 1035 N CB 0.235 38.577 38.487 -0.241 0.000 1.426 1035 N HN 0.361 nan 8.380 nan 0.000 0.450 1036 K N 0.422 120.247 120.400 -0.959 0.000 2.589 1036 K HA 0.334 4.789 4.320 0.225 0.000 0.265 1036 K C -2.240 174.329 176.600 -0.051 0.000 0.935 1036 K CA -0.333 55.765 56.287 -0.315 0.000 0.850 1036 K CB 1.554 34.027 32.500 -0.046 0.000 1.372 1036 K HN -0.171 nan 8.250 nan 0.000 0.420 1037 V N 5.759 125.782 119.914 0.180 0.000 2.394 1037 V HA 0.539 4.794 4.120 0.225 0.000 0.282 1037 V C 0.355 176.542 176.094 0.155 0.000 1.031 1037 V CA -0.653 61.763 62.300 0.193 0.000 0.881 1037 V CB 0.723 32.688 31.823 0.236 0.000 0.982 1037 V HN 0.725 nan 8.190 nan 0.000 0.451 1038 I N 2.335 122.987 120.570 0.136 0.000 2.793 1038 I HA 0.693 4.998 4.170 0.225 0.000 0.313 1038 I C 0.259 176.431 176.117 0.092 0.000 0.998 1038 I CA -1.158 60.207 61.300 0.108 0.000 1.140 1038 I CB 1.215 39.276 38.000 0.101 0.000 1.327 1038 I HN 0.409 nan 8.210 nan 0.000 0.491 1039 R N 2.251 122.786 120.500 0.057 0.000 2.594 1039 R HA 0.352 4.827 4.340 0.225 0.000 0.272 1039 R C -2.294 173.991 176.300 -0.024 0.000 1.074 1039 R CA -1.187 54.937 56.100 0.039 0.000 1.105 1039 R CB -0.013 30.300 30.300 0.022 0.000 1.008 1039 R HN 0.514 nan 8.270 nan 0.000 0.472 1040 P HA 0.196 nan 4.420 nan 0.000 0.282 1040 P C -0.832 176.550 177.300 0.136 0.000 1.259 1040 P CA -0.503 62.629 63.100 0.054 0.000 0.826 1040 P CB 1.088 32.798 31.700 0.017 0.000 1.064 1041 C N 2.912 122.282 119.300 0.116 0.000 2.397 1041 C HA 0.533 5.128 4.460 0.225 0.000 0.325 1041 C C 0.303 175.381 174.990 0.148 0.000 1.201 1041 C CA -0.386 58.717 59.018 0.142 0.000 1.377 1041 C CB 0.190 28.031 27.740 0.168 0.000 2.038 1041 C HN 0.513 nan 8.230 nan 0.000 0.457 1042 M N 3.515 123.180 119.600 0.109 0.000 2.336 1042 M HA 0.489 5.103 4.480 0.225 0.000 0.342 1042 M C -0.357 176.186 176.300 0.404 0.000 1.128 1042 M CA -0.272 55.104 55.300 0.127 0.000 1.016 1042 M CB 1.881 34.300 32.600 -0.301 0.000 1.665 1042 M HN 0.601 nan 8.290 nan 0.000 0.445 1043 K N 3.376 124.047 120.400 0.451 0.000 2.371 1043 K HA 0.601 5.056 4.320 0.225 0.000 0.251 1043 K C -1.508 175.209 176.600 0.194 0.000 0.934 1043 K CA -0.681 55.746 56.287 0.234 0.000 0.798 1043 K CB 2.362 34.904 32.500 0.071 0.000 1.204 1043 K HN 0.790 nan 8.250 nan 0.000 0.427 1044 K N 0.655 120.966 120.400 -0.149 0.000 2.512 1044 K HA 0.382 4.837 4.320 0.225 0.000 0.263 1044 K C -1.207 175.235 176.600 -0.264 0.000 0.966 1044 K CA -0.874 55.218 56.287 -0.327 0.000 0.851 1044 K CB 1.777 33.764 32.500 -0.855 0.000 1.395 1044 K HN 0.308 nan 8.250 nan 0.000 0.440 1045 T N 2.273 116.668 114.554 -0.265 0.000 2.832 1045 T HA 0.302 4.787 4.350 0.225 0.000 0.296 1045 T C 0.001 174.317 174.700 -0.641 0.000 0.968 1045 T CA -0.511 61.302 62.100 -0.479 0.000 1.107 1045 T CB 0.191 68.714 68.868 -0.575 0.000 0.916 1045 T HN 0.341 nan 8.240 nan 0.000 0.517 1046 I N 3.962 124.127 120.570 -0.676 0.000 2.312 1046 I HA 0.301 4.605 4.170 0.225 0.000 0.290 1046 I C -0.279 175.500 176.117 -0.563 0.000 1.008 1046 I CA -0.919 60.086 61.300 -0.492 0.000 1.226 1046 I CB 0.356 38.166 38.000 -0.316 0.000 1.371 1046 I HN 0.624 nan 8.210 nan 0.000 0.468 1047 Y N 3.949 124.119 120.300 -0.217 0.000 2.335 1047 Y HA 0.230 4.918 4.550 0.231 0.000 0.323 1047 Y C 1.268 177.073 175.900 -0.159 0.000 1.224 1047 Y CA -0.458 57.523 58.100 -0.198 0.000 1.241 1047 Y CB 0.882 39.246 38.460 -0.161 0.000 1.235 1047 Y HN 0.448 nan 8.280 nan 0.000 0.492 1048 E N 1.058 121.254 120.200 -0.006 0.000 2.422 1048 E HA -0.042 4.443 4.350 0.225 0.000 0.260 1048 E C -0.048 176.550 176.600 -0.004 0.000 1.108 1048 E CA 0.169 56.555 56.400 -0.022 0.000 0.943 1048 E CB 0.552 30.231 29.700 -0.035 0.000 0.961 1048 E HN 0.651 nan 8.360 nan 0.000 0.443 1049 N N 0.843 119.534 118.700 -0.016 0.000 2.299 1049 N HA -0.004 4.871 4.740 0.225 0.000 0.187 1049 N C -0.172 175.319 175.510 -0.032 0.000 1.099 1049 N CA 0.345 53.382 53.050 -0.022 0.000 0.867 1049 N CB 0.623 39.099 38.487 -0.018 0.000 0.974 1049 N HN 0.535 nan 8.380 nan 0.000 0.477 1050 E N -2.369 117.812 120.200 -0.031 0.000 2.417 1050 E HA 0.477 4.961 4.350 0.225 0.000 0.280 1050 E C -0.343 176.240 176.600 -0.029 0.000 1.112 1050 E CA -0.834 55.543 56.400 -0.038 0.000 0.863 1050 E CB 0.941 30.628 29.700 -0.021 0.000 1.346 1050 E HN -0.019 nan 8.360 nan 0.000 0.443 1051 G N -0.122 108.654 108.800 -0.040 0.000 2.660 1051 G HA2 -0.235 3.860 3.960 0.225 0.000 0.247 1051 G HA3 -0.235 3.860 3.960 0.225 0.000 0.247 1051 G C -0.335 174.525 174.900 -0.067 0.000 1.328 1051 G CA -0.142 44.970 45.100 0.020 0.000 0.884 1051 G HN 0.414 nan 8.290 nan 0.000 0.531 1052 F N 1.222 121.166 119.950 -0.010 0.000 2.743 1052 F HA 0.278 4.939 4.527 0.224 0.000 0.297 1052 F C 2.089 177.882 175.800 -0.013 0.000 1.131 1052 F CA 0.777 58.772 58.000 -0.009 0.000 1.426 1052 F CB 0.207 39.206 39.000 -0.001 0.000 1.116 1052 F HN 0.153 nan 8.300 nan 0.000 0.583 1053 R N 0.572 121.133 120.500 0.102 0.000 2.407 1053 R HA 0.147 4.622 4.340 0.225 0.000 0.303 1053 R C 1.201 177.475 176.300 -0.044 0.000 0.981 1053 R CA -0.257 55.861 56.100 0.029 0.000 0.905 1053 R CB 1.472 31.788 30.300 0.026 0.000 1.099 1053 R HN 0.169 nan 8.270 nan 0.000 0.459 1054 E N 3.132 123.284 120.200 -0.079 0.000 2.060 1054 E HA -0.012 4.473 4.350 0.225 0.000 0.189 1054 E C -0.033 176.503 176.600 -0.106 0.000 0.974 1054 E CA 0.727 57.091 56.400 -0.060 0.000 0.808 1054 E CB 0.317 30.001 29.700 -0.026 0.000 0.768 1054 E HN 0.466 nan 8.360 nan 0.000 0.453 1055 I N 2.109 122.478 120.570 -0.336 0.000 2.304 1055 I HA 0.085 4.390 4.170 0.225 0.000 0.291 1055 I C 1.062 176.868 176.117 -0.518 0.000 1.018 1055 I CA -0.195 60.759 61.300 -0.577 0.000 1.260 1055 I CB 1.526 38.930 38.000 -0.993 0.000 1.390 1055 I HN 0.036 nan 8.210 nan 0.000 0.475 1056 K N 4.711 124.890 120.400 -0.367 0.000 2.076 1056 K HA 0.145 4.600 4.320 0.225 0.000 0.204 1056 K C 0.841 177.325 176.600 -0.192 0.000 1.051 1056 K CA 1.008 57.166 56.287 -0.214 0.000 0.949 1056 K CB 0.304 32.708 32.500 -0.160 0.000 0.726 1056 K HN 0.929 nan 8.250 nan 0.000 0.443 1057 G N -1.818 106.740 108.800 -0.404 0.000 2.399 1057 G HA2 0.191 4.286 3.960 0.225 0.000 0.256 1057 G HA3 0.191 4.286 3.960 0.225 0.000 0.256 1057 G C -1.841 172.529 174.900 -0.884 0.000 1.236 1057 G CA -0.855 44.005 45.100 -0.399 0.000 0.914 1057 G HN 0.075 nan 8.290 nan 0.000 0.482 1058 Y N 0.059 120.322 120.300 -0.062 0.000 2.553 1058 Y HA 0.730 5.414 4.550 0.223 0.000 0.347 1058 Y C -0.046 175.722 175.900 -0.219 0.000 1.019 1058 Y CA -0.754 57.222 58.100 -0.208 0.000 1.032 1058 Y CB 2.640 40.964 38.460 -0.227 0.000 1.284 1058 Y HN 0.621 nan 8.280 nan 0.000 0.466 1059 E N 1.292 121.362 120.200 -0.216 0.000 2.212 1059 E HA 0.479 4.964 4.350 0.225 0.000 0.268 1059 E C -2.008 174.482 176.600 -0.184 0.000 0.902 1059 E CA -0.759 55.575 56.400 -0.109 0.000 0.779 1059 E CB 1.328 30.981 29.700 -0.078 0.000 1.172 1059 E HN 0.611 nan 8.360 nan 0.000 0.409 1060 Y N 1.452 121.943 120.300 0.317 0.000 2.393 1060 Y HA 0.246 4.890 4.550 0.156 0.000 0.341 1060 Y C -0.125 175.937 175.900 0.271 0.000 0.988 1060 Y CA -0.783 57.520 58.100 0.337 0.000 1.078 1060 Y CB 1.971 40.584 38.460 0.255 0.000 1.203 1060 Y HN 0.422 nan 8.280 nan 0.000 0.453 1061 Q N 3.409 123.384 119.800 0.291 0.000 2.333 1061 Q HA 0.613 5.088 4.340 0.225 0.000 0.265 1061 Q C -2.119 173.861 176.000 -0.034 0.000 0.989 1061 Q CA -0.770 55.029 55.803 -0.007 0.000 0.842 1061 Q CB 1.009 29.524 28.738 -0.372 0.000 1.262 1061 Q HN 0.699 nan 8.270 nan 0.000 0.451 1062 L N 3.659 124.832 121.223 -0.083 0.000 2.354 1062 L HA 0.477 4.952 4.340 0.225 0.000 0.269 1062 L C -1.419 175.295 176.870 -0.260 0.000 1.005 1062 L CA -0.470 54.342 54.840 -0.046 0.000 0.819 1062 L CB 1.741 43.824 42.059 0.039 0.000 1.311 1062 L HN 0.605 nan 8.230 nan 0.000 0.423 1063 Y N 2.037 122.298 120.300 -0.065 0.000 2.356 1063 Y HA 0.589 5.265 4.550 0.211 0.000 0.334 1063 Y C -0.229 175.593 175.900 -0.129 0.000 0.958 1063 Y CA -0.533 57.481 58.100 -0.143 0.000 1.196 1063 Y CB 1.897 40.255 38.460 -0.171 0.000 1.137 1063 Y HN 0.241 nan 8.280 nan 0.000 0.485 1064 V N 6.086 125.982 119.914 -0.031 0.000 2.487 1064 V HA 0.444 4.699 4.120 0.225 0.000 0.298 1064 V C -1.264 174.824 176.094 -0.009 0.000 1.028 1064 V CA -0.884 61.438 62.300 0.037 0.000 0.860 1064 V CB 0.738 32.659 31.823 0.163 0.000 0.991 1064 V HN 0.631 nan 8.190 nan 0.000 0.427 1065 Y N 4.988 125.292 120.300 0.006 0.000 2.335 1065 Y HA 0.656 5.343 4.550 0.229 0.000 0.331 1065 Y C 0.639 176.539 175.900 0.000 0.000 1.094 1065 Y CA 0.466 58.563 58.100 -0.006 0.000 1.253 1065 Y CB 1.545 39.949 38.460 -0.093 0.000 1.203 1065 Y HN 0.842 nan 8.280 nan 0.000 0.508 1066 A N 1.530 124.566 122.820 0.361 0.000 2.427 1066 A HA 0.550 5.005 4.320 0.225 0.000 0.298 1066 A C 0.176 177.951 177.584 0.318 0.000 1.036 1066 A CA -0.693 51.510 52.037 0.277 0.000 0.701 1066 A CB 0.837 20.003 19.000 0.278 0.000 1.250 1066 A HN 0.791 nan 8.150 nan 0.000 0.412 1067 S N 2.221 118.032 115.700 0.183 0.000 3.581 1067 S HA -0.158 4.446 4.470 0.225 0.000 0.354 1067 S C 0.143 174.833 174.600 0.150 0.000 1.059 1067 S CA 1.343 59.636 58.200 0.156 0.000 1.060 1067 S CB -1.365 61.942 63.200 0.178 0.000 0.908 1067 S HN 1.130 nan 8.310 nan 0.000 0.475 1068 D N -1.087 119.386 120.400 0.121 0.000 2.945 1068 D HA -0.161 4.614 4.640 0.225 0.000 0.225 1068 D C 0.020 176.406 176.300 0.145 0.000 1.158 1068 D CA 1.697 55.741 54.000 0.073 0.000 0.805 1068 D CB -0.843 39.960 40.800 0.005 0.000 1.098 1068 D HN 0.680 nan 8.370 nan 0.000 0.426 1069 K N -0.186 120.340 120.400 0.211 0.000 2.375 1069 K HA 0.610 5.065 4.320 0.225 0.000 0.249 1069 K C -0.496 175.983 176.600 -0.202 0.000 0.942 1069 K CA -1.042 55.247 56.287 0.003 0.000 0.806 1069 K CB 2.366 34.812 32.500 -0.090 0.000 1.227 1069 K HN -0.113 nan 8.250 nan 0.000 0.430 1070 L N 2.870 123.799 121.223 -0.489 0.000 2.275 1070 L HA 0.511 4.986 4.340 0.225 0.000 0.288 1070 L C -1.564 174.819 176.870 -0.812 0.000 1.046 1070 L CA 0.084 54.529 54.840 -0.658 0.000 0.805 1070 L CB 0.119 41.799 42.059 -0.631 0.000 1.193 1070 L HN 0.478 nan 8.230 nan 0.000 0.426 1071 F N 3.642 123.411 119.950 -0.302 0.000 2.579 1071 F HA 0.622 5.277 4.527 0.213 0.000 0.324 1071 F C 0.089 175.572 175.800 -0.529 0.000 1.058 1071 F CA -0.804 56.913 58.000 -0.472 0.000 0.944 1071 F CB 1.587 40.084 39.000 -0.839 0.000 1.245 1071 F HN 0.313 nan 8.300 nan 0.000 0.477 1072 R N 1.311 121.558 120.500 -0.421 0.000 2.393 1072 R HA 0.850 5.325 4.340 0.225 0.000 0.310 1072 R C -1.456 174.557 176.300 -0.479 0.000 0.968 1072 R CA -0.532 55.243 56.100 -0.542 0.000 0.867 1072 R CB 1.310 31.266 30.300 -0.573 0.000 1.124 1072 R HN 0.832 nan 8.270 nan 0.000 0.450 1073 A N 3.771 126.381 122.820 -0.350 0.000 2.386 1073 A HA 0.471 4.926 4.320 0.225 0.000 0.311 1073 A C -1.503 176.069 177.584 -0.020 0.000 1.068 1073 A CA -0.848 51.101 52.037 -0.146 0.000 0.743 1073 A CB 1.485 20.476 19.000 -0.015 0.000 1.258 1073 A HN 0.763 nan 8.150 nan 0.000 0.429 1074 D N 1.345 121.792 120.400 0.078 0.000 2.505 1074 D HA 0.583 5.358 4.640 0.225 0.000 0.249 1074 D C -1.206 175.219 176.300 0.207 0.000 1.082 1074 D CA 0.100 54.192 54.000 0.153 0.000 0.839 1074 D CB 2.123 43.019 40.800 0.160 0.000 1.317 1074 D HN 0.337 nan 8.370 nan 0.000 0.497 1075 I N 1.144 121.871 120.570 0.262 0.000 2.533 1075 I HA 0.138 4.443 4.170 0.225 0.000 0.290 1075 I C 0.280 176.563 176.117 0.277 0.000 1.056 1075 I CA -0.508 60.960 61.300 0.279 0.000 1.057 1075 I CB 2.035 40.205 38.000 0.283 0.000 1.240 1075 I HN 0.234 nan 8.210 nan 0.000 0.423 1076 S N 4.303 120.124 115.700 0.201 0.000 2.608 1076 S HA 0.673 5.278 4.470 0.225 0.000 0.291 1076 S C -0.613 174.082 174.600 0.159 0.000 1.146 1076 S CA -0.660 57.639 58.200 0.164 0.000 1.043 1076 S CB 2.133 65.387 63.200 0.090 0.000 1.037 1076 S HN 0.668 nan 8.310 nan 0.000 0.520 1077 E N 1.090 121.410 120.200 0.201 0.000 2.234 1077 E HA 0.167 4.652 4.350 0.225 0.000 0.266 1077 E C -1.641 175.053 176.600 0.156 0.000 0.877 1077 E CA -0.473 56.041 56.400 0.190 0.000 0.758 1077 E CB 1.822 31.733 29.700 0.352 0.000 1.170 1077 E HN 0.808 nan 8.360 nan 0.000 0.415 1078 D N 3.493 123.955 120.400 0.105 0.000 2.308 1078 D HA -0.025 4.750 4.640 0.225 0.000 0.251 1078 D C 0.590 176.978 176.300 0.147 0.000 1.127 1078 D CA -0.016 54.040 54.000 0.093 0.000 0.876 1078 D CB 0.675 41.514 40.800 0.064 0.000 1.176 1078 D HN 0.560 nan 8.370 nan 0.000 0.446 1079 Y N 4.442 124.744 120.300 0.002 0.000 2.145 1079 Y HA -0.177 4.504 4.550 0.220 0.000 0.286 1079 Y C 2.423 178.347 175.900 0.039 0.000 1.145 1079 Y CA 1.849 59.969 58.100 0.032 0.000 1.148 1079 Y CB 0.212 38.647 38.460 -0.042 0.000 0.981 1079 Y HN 0.442 nan 8.280 nan 0.000 0.507 1080 K N -1.013 119.480 120.400 0.154 0.000 2.116 1080 K HA -0.102 4.353 4.320 0.225 0.000 0.203 1080 K C 1.973 178.588 176.600 0.026 0.000 1.052 1080 K CA 1.661 58.000 56.287 0.086 0.000 0.952 1080 K CB -0.179 32.381 32.500 0.099 0.000 0.729 1080 K HN 0.452 nan 8.250 nan 0.000 0.446 1081 T N -2.356 112.218 114.554 0.034 0.000 3.037 1081 T HA 0.058 4.543 4.350 0.225 0.000 0.252 1081 T C 0.660 175.365 174.700 0.008 0.000 1.073 1081 T CA -0.190 61.922 62.100 0.019 0.000 1.091 1081 T CB -0.156 68.727 68.868 0.026 0.000 0.935 1081 T HN 0.278 nan 8.240 nan 0.000 0.488 1082 R N 1.393 121.901 120.500 0.013 0.000 2.828 1082 R HA -0.116 4.359 4.340 0.225 0.000 0.233 1082 R C 0.127 176.427 176.300 0.000 0.000 0.821 1082 R CA 0.335 56.447 56.100 0.021 0.000 0.563 1082 R CB -1.461 28.844 30.300 0.009 0.000 1.117 1082 R HN 0.686 nan 8.270 nan 0.000 0.508 1083 G N 1.599 110.402 108.800 0.006 0.000 2.388 1083 G HA2 0.566 4.661 3.960 0.225 0.000 0.330 1083 G HA3 0.566 4.661 3.960 0.225 0.000 0.330 1083 G C -0.641 174.236 174.900 -0.038 0.000 1.142 1083 G CA -0.778 44.313 45.100 -0.016 0.000 0.908 1083 G HN 0.333 nan 8.290 nan 0.000 0.473 1084 R N 0.228 120.649 120.500 -0.131 0.000 2.778 1084 R HA 0.630 5.105 4.340 0.225 0.000 0.277 1084 R C -0.366 175.937 176.300 0.005 0.000 0.977 1084 R CA -0.885 55.076 56.100 -0.231 0.000 0.950 1084 R CB 2.387 32.226 30.300 -0.767 0.000 1.165 1084 R HN 0.690 nan 8.270 nan 0.000 0.474 1085 K N 1.234 121.717 120.400 0.139 0.000 2.523 1085 K HA 0.255 4.710 4.320 0.225 0.000 0.257 1085 K C -1.542 175.268 176.600 0.351 0.000 0.932 1085 K CA -0.935 55.544 56.287 0.320 0.000 0.812 1085 K CB 1.641 34.249 32.500 0.179 0.000 1.326 1085 K HN 0.325 nan 8.250 nan 0.000 0.433 1086 L N 4.880 126.316 121.223 0.354 0.000 2.385 1086 L HA 0.192 4.666 4.340 0.225 0.000 0.281 1086 L C 0.278 177.245 176.870 0.162 0.000 1.106 1086 L CA -0.014 54.972 54.840 0.244 0.000 0.856 1086 L CB 0.144 42.250 42.059 0.078 0.000 1.186 1086 L HN 0.900 nan 8.230 nan 0.000 0.453 1087 L N 4.721 126.043 121.223 0.165 0.000 2.162 1087 L HA 0.167 4.642 4.340 0.225 0.000 0.205 1087 L C 0.902 177.843 176.870 0.119 0.000 1.086 1087 L CA 0.432 55.348 54.840 0.127 0.000 0.778 1087 L CB -0.301 41.833 42.059 0.125 0.000 0.928 1087 L HN 0.714 nan 8.230 nan 0.000 0.446 1088 R N -0.829 119.754 120.500 0.138 0.000 2.604 1088 R HA 0.438 4.913 4.340 0.225 0.000 0.270 1088 R C -2.048 174.361 176.300 0.180 0.000 1.052 1088 R CA -0.618 55.565 56.100 0.139 0.000 0.902 1088 R CB 1.695 32.060 30.300 0.109 0.000 1.233 1088 R HN -0.164 nan 8.270 nan 0.000 0.455 1089 F N 2.498 122.445 119.950 -0.005 0.000 2.630 1089 F HA 0.535 5.196 4.527 0.224 0.000 0.325 1089 F C -1.750 174.026 175.800 -0.039 0.000 1.184 1089 F CA -0.460 57.494 58.000 -0.076 0.000 1.011 1089 F CB 2.061 40.956 39.000 -0.175 0.000 1.268 1089 F HN 0.624 nan 8.300 nan 0.000 0.480 1090 N N 3.480 122.080 118.700 -0.166 0.000 2.264 1090 N HA 0.802 5.676 4.740 0.225 0.000 0.288 1090 N C -0.729 174.827 175.510 0.076 0.000 1.094 1090 N CA -0.511 52.585 53.050 0.076 0.000 0.817 1090 N CB 2.442 40.966 38.487 0.063 0.000 1.604 1090 N HN 0.976 nan 8.380 nan 0.000 0.473 1091 G N 0.883 109.886 108.800 0.338 0.000 2.327 1091 G HA2 0.226 4.321 3.960 0.225 0.000 0.291 1091 G HA3 0.226 4.321 3.960 0.225 0.000 0.291 1091 G C -3.245 171.826 174.900 0.285 0.000 1.290 1091 G CA -0.619 44.589 45.100 0.180 0.000 0.857 1091 G HN 0.347 nan 8.290 nan 0.000 0.520 1092 P HA 0.507 nan 4.420 nan 0.000 0.274 1092 P C -0.059 177.147 177.300 -0.155 0.000 1.231 1092 P CA -0.129 62.778 63.100 -0.322 0.000 0.790 1092 P CB 1.564 33.099 31.700 -0.274 0.000 0.951 1093 V N -1.695 118.108 119.914 -0.185 0.000 2.960 1093 V HA 0.612 4.866 4.120 0.225 0.000 0.315 1093 V C -2.841 173.209 176.094 -0.073 0.000 1.087 1093 V CA -3.319 58.937 62.300 -0.074 0.000 0.982 1093 V CB 1.210 33.026 31.823 -0.011 0.000 1.039 1093 V HN 0.286 nan 8.190 nan 0.000 0.437 1094 P HA 0.272 nan 4.420 nan 0.000 0.264 1094 P C -2.775 174.462 177.300 -0.105 0.000 1.193 1094 P CA -0.899 62.165 63.100 -0.060 0.000 0.763 1094 P CB -0.263 31.413 31.700 -0.039 0.000 0.810 1095 P HA 0.261 nan 4.420 nan 0.000 0.262 1095 P C -2.234 174.907 177.300 -0.266 0.000 1.620 1095 P CA -1.495 61.471 63.100 -0.222 0.000 1.089 1095 P CB -0.356 31.281 31.700 -0.104 0.000 1.601 1096 P HA 0.000 nan 4.420 nan 0.000 0.216 1096 P CA 0.000 62.843 63.100 -0.428 0.000 0.800 1096 P CB 0.000 31.438 31.700 -0.437 0.000 0.726