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 2qzf_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE Fc 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1001 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1001 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 1002 Q N 0.630 120.408 119.800 -0.038 0.000 2.430 1002 Q HA 0.292 4.632 4.340 -0.000 0.000 0.194 1002 Q C -1.450 174.517 176.000 -0.055 0.000 0.895 1002 Q CA 0.867 56.642 55.803 -0.046 0.000 1.034 1002 Q CB -1.141 27.576 28.738 -0.035 0.000 1.061 1002 Q HN 0.591 nan 8.270 nan 0.000 0.518 1003 D N -1.148 119.215 120.400 -0.062 0.000 2.857 1003 D HA 0.363 5.003 4.640 -0.000 0.000 0.227 1003 D C -1.113 175.136 176.300 -0.085 0.000 1.192 1003 D CA -0.520 53.445 54.000 -0.058 0.000 0.857 1003 D CB 1.359 42.144 40.800 -0.027 0.000 1.645 1003 D HN 0.160 nan 8.370 nan 0.000 0.482 1004 c N 1.512 120.034 118.600 -0.128 0.000 2.351 1004 c HA 0.871 5.441 4.570 -0.000 0.000 0.359 1004 c C 1.434 175.633 174.090 0.182 0.000 1.193 1004 c CA -0.324 55.883 56.329 -0.203 0.000 2.270 1004 c CB 0.943 42.879 42.510 -0.956 0.000 2.369 1004 c HN 0.712 nan 8.230 nan 0.000 0.553 1005 G N 0.545 109.518 108.800 0.289 0.000 2.630 1005 G HA2 0.480 4.440 3.960 -0.000 0.000 0.223 1005 G HA3 0.480 4.440 3.960 -0.000 0.000 0.223 1005 G C -0.344 174.981 174.900 0.709 0.000 1.434 1005 G CA -0.668 44.677 45.100 0.407 0.000 1.057 1005 G HN 0.729 nan 8.290 nan 0.000 0.570 1006 L N 2.465 123.974 121.223 0.477 0.000 2.490 1006 L HA 0.170 4.510 4.340 -0.000 0.000 0.274 1006 L C -1.529 175.416 176.870 0.126 0.000 1.201 1006 L CA -1.186 53.857 54.840 0.337 0.000 0.869 1006 L CB 0.449 42.615 42.059 0.178 0.000 1.123 1006 L HN 0.319 nan 8.230 nan 0.000 0.484 1007 P HA 0.213 nan 4.420 nan 0.000 0.272 1007 P C -2.527 174.529 177.300 -0.407 0.000 1.240 1007 P CA -1.347 61.087 63.100 -1.111 0.000 0.791 1007 P CB -0.385 30.526 31.700 -1.314 0.000 0.978 1008 P HA 0.062 nan 4.420 nan 0.000 0.269 1008 P C -0.387 176.903 177.300 -0.017 0.000 1.217 1008 P CA 0.311 63.354 63.100 -0.095 0.000 0.783 1008 P CB 0.078 31.725 31.700 -0.088 0.000 0.898 1009 D N 1.304 121.695 120.400 -0.014 0.000 2.316 1009 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 1009 D C -0.969 175.304 176.300 -0.045 0.000 1.171 1009 D CA -0.130 53.873 54.000 0.004 0.000 0.856 1009 D CB 0.222 41.018 40.800 -0.006 0.000 1.090 1009 D HN -0.110 nan 8.370 nan 0.000 0.476 1010 V N 6.228 126.109 119.914 -0.055 0.000 2.427 1010 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 1010 V C -1.962 174.045 176.094 -0.144 0.000 1.034 1010 V CA -1.770 60.437 62.300 -0.155 0.000 0.893 1010 V CB 1.588 33.219 31.823 -0.320 0.000 0.982 1010 V HN 0.555 nan 8.190 nan 0.000 0.452 1011 P HA 0.224 nan 4.420 nan 0.000 0.271 1011 P C 0.229 177.303 177.300 -0.376 0.000 1.226 1011 P CA 0.322 63.294 63.100 -0.214 0.000 0.765 1011 P CB 0.175 31.769 31.700 -0.176 0.000 0.835 1012 N N -0.347 118.097 118.700 -0.426 0.000 2.850 1012 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 1012 N C -0.239 174.936 175.510 -0.558 0.000 1.060 1012 N CA 1.510 54.120 53.050 -0.734 0.000 0.825 1012 N CB -1.616 35.935 38.487 -1.559 0.000 1.132 1012 N HN 0.554 nan 8.380 nan 0.000 0.564 1013 A N -0.362 122.274 122.820 -0.306 0.000 2.498 1013 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 1013 A C -0.835 176.790 177.584 0.067 0.000 1.075 1013 A CA -0.504 51.461 52.037 -0.121 0.000 0.714 1013 A CB 2.024 20.963 19.000 -0.100 0.000 1.299 1013 A HN -0.025 nan 8.150 nan 0.000 0.407 1014 Q N 1.292 121.165 119.800 0.121 0.000 2.304 1014 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 1014 Q C -2.777 173.192 176.000 -0.052 0.000 1.035 1014 Q CA -1.814 54.021 55.803 0.054 0.000 0.781 1014 Q CB 2.666 31.404 28.738 0.000 0.000 1.261 1014 Q HN 0.589 nan 8.270 nan 0.000 0.444 1015 P HA 0.290 nan 4.420 nan 0.000 0.277 1015 P C -1.166 175.934 177.300 -0.334 0.000 1.240 1015 P CA -0.464 62.212 63.100 -0.707 0.000 0.798 1015 P CB 0.909 31.976 31.700 -1.056 0.000 0.979 1016 A N 3.110 125.756 122.820 -0.290 0.000 2.280 1016 A HA 0.390 4.710 4.320 -0.000 0.000 0.320 1016 A C 0.956 178.479 177.584 -0.102 0.000 1.366 1016 A CA -0.550 51.405 52.037 -0.137 0.000 0.938 1016 A CB -0.516 18.433 19.000 -0.084 0.000 1.157 1016 A HN 0.528 nan 8.150 nan 0.000 0.536 1017 L N 1.342 122.552 121.223 -0.021 0.000 2.590 1017 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 1017 L C 0.406 177.376 176.870 0.167 0.000 1.099 1017 L CA 0.075 54.997 54.840 0.137 0.000 0.872 1017 L CB -0.314 41.864 42.059 0.199 0.000 1.088 1017 L HN 0.821 nan 8.230 nan 0.000 0.479 1018 E N 0.396 120.639 120.200 0.073 0.000 2.476 1018 E HA -0.280 4.070 4.350 -0.000 0.000 0.251 1018 E C 1.067 177.691 176.600 0.039 0.000 1.130 1018 E CA 0.415 56.846 56.400 0.052 0.000 0.736 1018 E CB -1.920 27.816 29.700 0.059 0.000 1.298 1018 E HN 0.716 nan 8.360 nan 0.000 0.400 1019 G N 0.412 109.233 108.800 0.035 0.000 2.141 1019 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.242 1019 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.242 1019 G C 0.213 175.100 174.900 -0.021 0.000 0.982 1019 G CA 0.594 45.699 45.100 0.009 0.000 0.662 1019 G HN 0.595 nan 8.290 nan 0.000 0.527 1020 R N -1.583 118.895 120.500 -0.037 0.000 2.892 1020 R HA 0.813 5.153 4.340 -0.000 0.000 0.265 1020 R C 0.827 176.972 176.300 -0.259 0.000 1.025 1020 R CA -0.086 55.901 56.100 -0.188 0.000 0.982 1020 R CB 1.154 31.268 30.300 -0.310 0.000 1.185 1020 R HN 0.316 nan 8.270 nan 0.000 0.484 1021 T N -3.037 111.316 114.554 -0.336 0.000 3.003 1021 T HA 0.168 4.518 4.350 -0.000 0.000 0.261 1021 T C 0.296 174.840 174.700 -0.260 0.000 1.003 1021 T CA -0.254 61.749 62.100 -0.163 0.000 0.917 1021 T CB 0.394 69.239 68.868 -0.039 0.000 1.084 1021 T HN 0.396 nan 8.240 nan 0.000 0.522 1022 S N 0.401 115.732 115.700 -0.615 0.000 2.538 1022 S HA 0.768 5.238 4.470 -0.000 0.000 0.288 1022 S C -1.898 172.272 174.600 -0.717 0.000 1.108 1022 S CA -0.810 57.151 58.200 -0.400 0.000 0.971 1022 S CB 0.735 63.828 63.200 -0.179 0.000 1.041 1022 S HN 0.313 nan 8.310 nan 0.000 0.483 1023 F N 4.112 124.107 119.950 0.074 0.000 2.556 1023 F HA 0.528 5.055 4.527 -0.000 0.000 0.314 1023 F C -2.286 173.488 175.800 -0.044 0.000 1.106 1023 F CA -1.983 56.054 58.000 0.063 0.000 0.911 1023 F CB 2.109 41.238 39.000 0.214 0.000 1.190 1023 F HN 0.326 nan 8.300 nan 0.000 0.448 1024 P HA 0.042 nan 4.420 nan 0.000 0.277 1024 P C -0.307 176.982 177.300 -0.019 0.000 1.240 1024 P CA -0.307 62.806 63.100 0.022 0.000 0.798 1024 P CB 0.938 32.651 31.700 0.023 0.000 0.979 1025 E N 1.411 121.574 120.200 -0.062 0.000 2.604 1025 E HA -0.179 4.171 4.350 -0.000 0.000 0.267 1025 E C 0.210 176.781 176.600 -0.049 0.000 0.970 1025 E CA 1.197 57.544 56.400 -0.090 0.000 0.956 1025 E CB -0.081 29.577 29.700 -0.071 0.000 0.939 1025 E HN 0.492 nan 8.360 nan 0.000 0.465 1026 D N 1.386 121.752 120.400 -0.057 0.000 2.911 1026 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 1026 D C -0.499 175.819 176.300 0.030 0.000 1.041 1026 D CA 1.026 55.020 54.000 -0.010 0.000 1.013 1026 D CB -1.014 39.785 40.800 -0.003 0.000 1.093 1026 D HN 0.395 nan 8.370 nan 0.000 0.431 1027 T N 1.017 115.598 114.554 0.046 0.000 2.888 1027 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 1027 T C 0.458 175.265 174.700 0.179 0.000 1.001 1027 T CA -0.053 62.125 62.100 0.130 0.000 1.147 1027 T CB 1.722 70.727 68.868 0.228 0.000 0.931 1027 T HN -0.125 nan 8.240 nan 0.000 0.541 1028 V N 5.956 125.950 119.914 0.134 0.000 2.370 1028 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 1028 V C 0.077 176.201 176.094 0.050 0.000 1.023 1028 V CA -0.645 61.721 62.300 0.111 0.000 0.857 1028 V CB 1.219 33.078 31.823 0.061 0.000 0.985 1028 V HN 0.744 nan 8.190 nan 0.000 0.443 1029 I N 4.159 124.722 120.570 -0.012 0.000 2.378 1029 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 1029 I C 0.283 176.307 176.117 -0.156 0.000 0.992 1029 I CA 0.028 61.218 61.300 -0.183 0.000 1.154 1029 I CB 2.070 39.779 38.000 -0.485 0.000 1.315 1029 I HN 0.544 nan 8.210 nan 0.000 0.448 1030 T N 5.264 119.731 114.554 -0.145 0.000 2.875 1030 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 1030 T C -0.675 173.962 174.700 -0.104 0.000 0.995 1030 T CA -0.325 61.740 62.100 -0.058 0.000 1.060 1030 T CB 0.611 69.461 68.868 -0.030 0.000 0.967 1030 T HN 0.178 nan 8.240 nan 0.000 0.476 1031 Y N 1.138 121.407 120.300 -0.052 0.000 2.387 1031 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 1031 Y C 0.849 176.863 175.900 0.190 0.000 1.133 1031 Y CA -0.977 57.172 58.100 0.082 0.000 1.152 1031 Y CB 1.376 39.971 38.460 0.226 0.000 1.215 1031 Y HN 0.207 nan 8.280 nan 0.000 0.466 1032 K N 2.052 122.618 120.400 0.278 0.000 2.292 1032 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 1032 K C -1.033 175.646 176.600 0.133 0.000 0.940 1032 K CA -0.633 55.774 56.287 0.200 0.000 0.811 1032 K CB 1.634 34.192 32.500 0.097 0.000 1.120 1032 K HN 0.722 nan 8.250 nan 0.000 0.428 1033 c N 2.421 121.069 118.600 0.080 0.000 2.665 1033 c HA 0.027 4.597 4.570 -0.000 0.000 0.416 1033 c C 1.105 175.196 174.090 0.002 0.000 1.305 1033 c CA -0.197 56.091 56.329 -0.069 0.000 1.903 1033 c CB -0.567 41.915 42.510 -0.046 0.000 2.704 1033 c HN 0.697 nan 8.230 nan 0.000 0.629 1034 E N 0.441 120.618 120.200 -0.038 0.000 2.351 1034 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 1034 E C 0.011 176.725 176.600 0.191 0.000 1.188 1034 E CA -0.424 56.008 56.400 0.053 0.000 0.940 1034 E CB 0.426 30.123 29.700 -0.005 0.000 1.094 1034 E HN 0.631 nan 8.360 nan 0.000 0.474 1035 E N 0.197 120.485 120.200 0.146 0.000 2.568 1035 E HA -0.124 4.226 4.350 -0.000 0.000 0.262 1035 E C -0.439 176.242 176.600 0.134 0.000 0.961 1035 E CA 0.769 57.238 56.400 0.115 0.000 0.945 1035 E CB 0.181 29.923 29.700 0.071 0.000 0.924 1035 E HN 0.539 nan 8.360 nan 0.000 0.467 1036 S N 0.763 116.474 115.700 0.019 0.000 3.228 1036 S HA -0.228 4.242 4.470 -0.000 0.000 0.282 1036 S C -0.532 173.868 174.600 -0.333 0.000 1.286 1036 S CA 0.889 59.001 58.200 -0.146 0.000 1.066 1036 S CB -1.460 61.617 63.200 -0.204 0.000 1.277 1036 S HN 0.485 nan 8.310 nan 0.000 0.661 1037 F N 0.267 120.191 119.950 -0.043 0.000 2.540 1037 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 1037 F C 0.071 175.838 175.800 -0.055 0.000 1.104 1037 F CA -0.862 57.099 58.000 -0.064 0.000 0.913 1037 F CB 1.870 40.809 39.000 -0.101 0.000 1.170 1037 F HN -0.064 nan 8.300 nan 0.000 0.450 1038 V N 3.017 123.007 119.914 0.127 0.000 2.604 1038 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 1038 V C -0.456 175.684 176.094 0.076 0.000 1.043 1038 V CA -1.377 60.970 62.300 0.078 0.000 0.888 1038 V CB 1.886 33.734 31.823 0.041 0.000 0.995 1038 V HN 0.692 nan 8.190 nan 0.000 0.429 1039 K N 4.290 124.747 120.400 0.095 0.000 2.382 1039 K HA 0.375 4.695 4.320 -0.000 0.000 0.275 1039 K C -0.645 176.037 176.600 0.137 0.000 1.009 1039 K CA -0.146 56.236 56.287 0.158 0.000 0.970 1039 K CB 0.831 33.514 32.500 0.304 0.000 0.934 1039 K HN 0.570 nan 8.250 nan 0.000 0.479 1040 I N 4.053 124.717 120.570 0.157 0.000 2.337 1040 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 1040 I C -1.983 174.194 176.117 0.101 0.000 1.046 1040 I CA -2.495 58.870 61.300 0.108 0.000 1.324 1040 I CB 0.831 38.888 38.000 0.095 0.000 1.409 1040 I HN 0.462 nan 8.210 nan 0.000 0.494 1041 P HA 0.004 nan 4.420 nan 0.000 0.264 1041 P C 0.749 178.074 177.300 0.040 0.000 1.183 1041 P CA 0.590 63.720 63.100 0.051 0.000 0.763 1041 P CB 0.490 32.212 31.700 0.037 0.000 0.807 1042 G N 0.965 109.783 108.800 0.029 0.000 2.137 1042 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 1042 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 1042 G C -0.131 174.777 174.900 0.013 0.000 1.002 1042 G CA -0.325 44.785 45.100 0.016 0.000 0.702 1042 G HN 0.565 nan 8.290 nan 0.000 0.515 1043 E N -0.336 119.874 120.200 0.017 0.000 2.288 1043 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 1043 E C -0.099 176.450 176.600 -0.085 0.000 0.885 1043 E CA -1.006 55.395 56.400 0.003 0.000 0.767 1043 E CB 1.590 31.339 29.700 0.081 0.000 1.220 1043 E HN 0.262 nan 8.360 nan 0.000 0.427 1044 K N 1.411 121.728 120.400 -0.138 0.000 2.382 1044 K HA 0.014 4.334 4.320 -0.000 0.000 0.275 1044 K C 0.136 176.389 176.600 -0.578 0.000 1.009 1044 K CA 0.262 56.404 56.287 -0.242 0.000 0.970 1044 K CB 0.330 32.724 32.500 -0.177 0.000 0.934 1044 K HN 0.430 nan 8.250 nan 0.000 0.479 1045 D N -0.508 119.520 120.400 -0.619 0.000 2.563 1045 D HA 0.021 4.661 4.640 -0.000 0.000 0.237 1045 D C -0.583 175.461 176.300 -0.425 0.000 1.282 1045 D CA -0.424 52.942 54.000 -1.056 0.000 0.816 1045 D CB 0.239 40.608 40.800 -0.718 0.000 1.066 1045 D HN 0.295 nan 8.370 nan 0.000 0.501 1046 S N -0.910 114.645 115.700 -0.242 0.000 2.607 1046 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 1046 S C -0.474 174.118 174.600 -0.014 0.000 1.148 1046 S CA -0.579 57.604 58.200 -0.029 0.000 0.833 1046 S CB 1.942 65.124 63.200 -0.030 0.000 1.130 1046 S HN 0.401 nan 8.310 nan 0.000 0.470 1047 V N -0.873 119.078 119.914 0.061 0.000 3.046 1047 V HA 0.870 4.990 4.120 -0.000 0.000 0.316 1047 V C -0.557 175.663 176.094 0.211 0.000 1.104 1047 V CA -0.982 61.378 62.300 0.100 0.000 1.006 1047 V CB 1.484 33.342 31.823 0.058 0.000 1.058 1047 V HN 1.132 nan 8.190 nan 0.000 0.440 1048 I N 1.287 122.046 120.570 0.315 0.000 2.647 1048 I HA 0.584 4.754 4.170 -0.000 0.000 0.295 1048 I C -0.564 175.696 176.117 0.238 0.000 1.078 1048 I CA -0.545 60.927 61.300 0.286 0.000 1.048 1048 I CB 1.723 39.794 38.000 0.119 0.000 1.239 1048 I HN 1.072 nan 8.210 nan 0.000 0.421 1049 c N 8.573 127.141 118.600 -0.055 0.000 2.442 1049 c HA 0.537 5.107 4.570 -0.000 0.000 0.362 1049 c C 0.099 174.038 174.090 -0.252 0.000 1.242 1049 c CA -0.566 55.443 56.329 -0.533 0.000 1.741 1049 c CB -1.878 40.154 42.510 -0.796 0.000 2.378 1049 c HN 0.634 nan 8.230 nan 0.000 0.549 1050 L N 5.705 126.805 121.223 -0.204 0.000 2.492 1050 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 1050 L C 0.475 177.271 176.870 -0.124 0.000 1.062 1050 L CA -0.936 53.836 54.840 -0.114 0.000 0.817 1050 L CB 0.117 42.143 42.059 -0.054 0.000 1.441 1050 L HN 0.368 nan 8.230 nan 0.000 0.493 1051 K N 0.961 121.315 120.400 -0.077 0.000 2.485 1051 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 1051 K C 0.919 177.479 176.600 -0.066 0.000 0.990 1051 K CA 0.877 57.124 56.287 -0.066 0.000 0.994 1051 K CB 0.030 32.505 32.500 -0.042 0.000 0.906 1051 K HN 0.921 nan 8.250 nan 0.000 0.488 1052 G N 0.750 109.513 108.800 -0.062 0.000 2.157 1052 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.248 1052 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.248 1052 G C 0.159 175.018 174.900 -0.069 0.000 0.979 1052 G CA 0.798 45.867 45.100 -0.052 0.000 0.650 1052 G HN 1.042 nan 8.290 nan 0.000 0.529 1053 S N -1.542 114.091 115.700 -0.111 0.000 3.858 1053 S HA -0.225 4.245 4.470 -0.000 0.000 0.356 1053 S C 0.005 174.500 174.600 -0.175 0.000 1.013 1053 S CA 2.119 60.226 58.200 -0.156 0.000 1.083 1053 S CB -1.375 61.772 63.200 -0.088 0.000 0.883 1053 S HN 1.606 nan 8.310 nan 0.000 0.475 1054 Q N 0.156 119.836 119.800 -0.199 0.000 2.337 1054 Q HA 0.580 4.920 4.340 -0.000 0.000 0.270 1054 Q C -0.902 175.005 176.000 -0.155 0.000 1.043 1054 Q CA -0.849 54.884 55.803 -0.117 0.000 0.794 1054 Q CB 0.990 29.707 28.738 -0.035 0.000 1.281 1054 Q HN 0.586 nan 8.270 nan 0.000 0.446 1055 W N 1.623 122.926 121.300 0.006 0.000 2.313 1055 W HA 0.264 4.924 4.660 -0.000 0.000 0.328 1055 W C 0.784 177.298 176.519 -0.007 0.000 1.197 1055 W CA -0.431 56.911 57.345 -0.004 0.000 1.235 1055 W CB 1.176 30.633 29.460 -0.006 0.000 1.158 1055 W HN 0.567 nan 8.180 nan 0.000 0.578 1056 S N 1.181 117.047 115.700 0.277 0.000 2.584 1056 S HA 0.116 4.586 4.470 -0.000 0.000 0.270 1056 S C -0.101 174.567 174.600 0.114 0.000 1.346 1056 S CA -0.885 57.401 58.200 0.143 0.000 1.018 1056 S CB 0.717 63.979 63.200 0.103 0.000 0.899 1056 S HN 0.401 nan 8.310 nan 0.000 0.542 1057 D N 0.564 120.997 120.400 0.055 0.000 2.362 1057 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 1057 D C -0.261 176.025 176.300 -0.024 0.000 1.132 1057 D CA 0.146 54.157 54.000 0.018 0.000 0.907 1057 D CB 1.030 41.835 40.800 0.010 0.000 1.195 1057 D HN 0.604 nan 8.370 nan 0.000 0.429 1058 I N 0.693 121.226 120.570 -0.062 0.000 2.692 1058 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 1058 I C -1.281 174.781 176.117 -0.091 0.000 1.200 1058 I CA -0.587 60.643 61.300 -0.115 0.000 1.036 1058 I CB 2.011 39.871 38.000 -0.233 0.000 1.258 1058 I HN 0.113 nan 8.210 nan 0.000 0.421 1059 E N 4.814 124.983 120.200 -0.052 0.000 2.222 1059 E HA 0.353 4.703 4.350 -0.000 0.000 0.267 1059 E C -1.058 175.571 176.600 0.049 0.000 0.963 1059 E CA -0.602 55.790 56.400 -0.014 0.000 0.837 1059 E CB 1.182 30.881 29.700 -0.002 0.000 1.183 1059 E HN 0.430 nan 8.360 nan 0.000 0.403 1060 E N 1.407 121.611 120.200 0.006 0.000 2.608 1060 E HA -0.048 4.302 4.350 -0.000 0.000 0.259 1060 E C -0.124 176.513 176.600 0.061 0.000 0.951 1060 E CA 0.513 56.895 56.400 -0.030 0.000 0.945 1060 E CB 0.071 29.717 29.700 -0.090 0.000 0.916 1060 E HN 0.452 nan 8.360 nan 0.000 0.477 1061 F N -0.272 119.617 119.950 -0.102 0.000 2.772 1061 F HA 0.396 4.923 4.527 -0.000 0.000 0.316 1061 F C -0.213 175.575 175.800 -0.021 0.000 1.114 1061 F CA -0.897 57.068 58.000 -0.058 0.000 1.191 1061 F CB -0.182 38.778 39.000 -0.068 0.000 1.065 1061 F HN 0.214 nan 8.300 nan 0.000 0.534 1062 c N 0.000 118.332 118.600 -0.447 0.000 0.000 1062 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 1062 c CA 0.000 56.168 56.329 -0.268 0.000 0.000 1062 c CB 0.000 42.214 42.510 -0.493 0.000 0.000 1062 c HN 0.000 nan 8.230 nan 0.000 0.000