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 1k6z_1_A DATA FIRST_RESID 1003 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILXFTLP DATA SEQUENCE SLDNNDEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNSLDNNS DATA SEQUENCE LYTQLEXLVQ GAERLQXXXX XXXXRSFSHH 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 1003 S HA 0.000 nan 4.470 nan 0.000 0.327 1003 S C 0.000 174.641 174.600 0.069 0.000 1.055 1003 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1003 S CB 0.000 63.230 63.200 0.049 0.000 0.593 1004 F N 2.092 122.036 119.950 -0.011 0.000 2.102 1004 F HA 0.077 4.637 4.527 0.055 0.000 0.298 1004 F C 2.079 177.856 175.800 -0.038 0.000 1.105 1004 F CA 2.446 60.435 58.000 -0.019 0.000 1.239 1004 F CB -0.514 38.482 39.000 -0.007 0.000 0.991 1004 F HN 0.799 nan 8.300 nan 0.000 0.474 1005 E N 0.575 120.776 120.200 0.003 0.000 2.049 1005 E HA -0.281 4.104 4.350 0.057 0.000 0.198 1005 E C 2.210 178.701 176.600 -0.183 0.000 1.007 1005 E CA 2.187 58.529 56.400 -0.097 0.000 0.809 1005 E CB -0.644 29.080 29.700 0.039 0.000 0.749 1005 E HN 0.583 nan 8.360 nan 0.000 0.450 1006 Q N -0.122 119.613 119.800 -0.109 0.000 2.084 1006 Q HA -0.141 4.233 4.340 0.057 0.000 0.202 1006 Q C 2.269 178.177 176.000 -0.152 0.000 0.978 1006 Q CA 1.385 57.129 55.803 -0.099 0.000 0.844 1006 Q CB -0.314 28.394 28.738 -0.050 0.000 0.898 1006 Q HN 0.316 nan 8.270 nan 0.000 0.426 1007 A N 1.432 124.137 122.820 -0.192 0.000 1.873 1007 A HA -0.220 4.134 4.320 0.057 0.000 0.218 1007 A C 2.061 179.460 177.584 -0.308 0.000 1.193 1007 A CA 1.507 53.415 52.037 -0.214 0.000 0.629 1007 A CB -0.670 18.202 19.000 -0.214 0.000 0.826 1007 A HN 0.279 nan 8.150 nan 0.000 0.447 1008 I N -0.147 120.125 120.570 -0.497 0.000 2.226 1008 I HA -0.179 4.025 4.170 0.057 0.000 0.245 1008 I C 2.559 178.342 176.117 -0.557 0.000 1.100 1008 I CA 2.019 62.927 61.300 -0.654 0.000 1.374 1008 I CB -2.003 35.482 38.000 -0.858 0.000 1.057 1008 I HN 0.269 nan 8.210 nan 0.000 0.413 1009 T N 0.471 114.831 114.554 -0.324 0.000 2.684 1009 T HA -0.283 4.101 4.350 0.057 0.000 0.267 1009 T C 1.889 176.548 174.700 -0.068 0.000 1.036 1009 T CA 1.780 63.807 62.100 -0.122 0.000 1.148 1009 T CB -0.282 68.551 68.868 -0.058 0.000 0.863 1009 T HN 0.397 nan 8.240 nan 0.000 0.436 1010 Q N 0.045 119.786 119.800 -0.098 0.000 2.124 1010 Q HA -0.111 4.263 4.340 0.057 0.000 0.202 1010 Q C 2.346 178.316 176.000 -0.050 0.000 0.977 1010 Q CA 1.115 56.883 55.803 -0.059 0.000 0.850 1010 Q CB -0.237 28.462 28.738 -0.065 0.000 0.901 1010 Q HN 0.418 nan 8.270 nan 0.000 0.429 1011 L N 0.115 121.272 121.223 -0.110 0.000 2.017 1011 L HA -0.150 4.225 4.340 0.057 0.000 0.208 1011 L C 1.956 178.851 176.870 0.041 0.000 1.073 1011 L CA 1.661 56.456 54.840 -0.075 0.000 0.745 1011 L CB -0.722 41.232 42.059 -0.175 0.000 0.894 1011 L HN 0.187 nan 8.230 nan 0.000 0.432 1012 F N 0.423 120.315 119.950 -0.096 0.000 2.069 1012 F HA -0.247 4.314 4.527 0.057 0.000 0.298 1012 F C 2.701 178.458 175.800 -0.073 0.000 1.113 1012 F CA 1.608 59.552 58.000 -0.093 0.000 1.214 1012 F CB -1.264 37.714 39.000 -0.036 0.000 0.978 1012 F HN 0.284 nan 8.300 nan 0.000 0.474 1013 Q N -0.306 119.592 119.800 0.164 0.000 2.152 1013 Q HA -0.255 4.120 4.340 0.057 0.000 0.206 1013 Q C 2.060 178.079 176.000 0.031 0.000 0.985 1013 Q CA 1.756 57.603 55.803 0.073 0.000 0.863 1013 Q CB -0.407 28.357 28.738 0.043 0.000 0.904 1013 Q HN 0.599 nan 8.270 nan 0.000 0.422 1014 Q N -0.012 119.798 119.800 0.016 0.000 2.230 1014 Q HA -0.022 4.352 4.340 0.057 0.000 0.202 1014 Q C 1.789 177.782 176.000 -0.013 0.000 0.963 1014 Q CA 0.644 56.433 55.803 -0.023 0.000 0.866 1014 Q CB 0.158 28.866 28.738 -0.050 0.000 0.931 1014 Q HN 0.379 nan 8.270 nan 0.000 0.452 1015 L N -0.114 121.077 121.223 -0.054 0.000 2.591 1015 L HA 0.117 4.491 4.340 0.057 0.000 0.228 1015 L C 0.337 177.206 176.870 -0.003 0.000 1.133 1015 L CA -0.182 54.532 54.840 -0.210 0.000 0.880 1015 L CB 0.098 41.906 42.059 -0.419 0.000 1.033 1015 L HN 0.014 nan 8.230 nan 0.000 0.450 1016 S N 0.903 116.615 115.700 0.020 0.000 3.682 1016 S HA -0.125 4.379 4.470 0.057 0.000 0.354 1016 S C 0.081 174.674 174.600 -0.012 0.000 1.034 1016 S CA 0.423 58.642 58.200 0.031 0.000 1.084 1016 S CB -1.402 61.842 63.200 0.074 0.000 0.903 1016 S HN 0.289 nan 8.310 nan 0.000 0.470 1017 L N 1.744 122.912 121.223 -0.092 0.000 2.329 1017 L HA 0.500 4.874 4.340 0.057 0.000 0.279 1017 L C 0.978 177.767 176.870 -0.135 0.000 1.014 1017 L CA -0.633 54.051 54.840 -0.260 0.000 0.814 1017 L CB 1.785 43.389 42.059 -0.757 0.000 1.257 1017 L HN 0.428 nan 8.230 nan 0.000 0.424 1018 S N 2.630 118.354 115.700 0.040 0.000 2.584 1018 S HA 0.353 4.857 4.470 0.057 0.000 0.270 1018 S C -0.026 174.596 174.600 0.037 0.000 1.346 1018 S CA -0.788 57.437 58.200 0.041 0.000 1.018 1018 S CB 0.823 64.036 63.200 0.022 0.000 0.899 1018 S HN 0.319 nan 8.310 nan 0.000 0.542 1019 I N 2.584 123.211 120.570 0.095 0.000 2.379 1019 I HA 0.259 4.463 4.170 0.057 0.000 0.290 1019 I C -1.787 174.393 176.117 0.104 0.000 1.063 1019 I CA -2.659 58.757 61.300 0.193 0.000 1.351 1019 I CB -0.087 38.010 38.000 0.162 0.000 1.410 1019 I HN 0.541 nan 8.210 nan 0.000 0.505 1020 P HA 0.096 nan 4.420 nan 0.000 0.269 1020 P C 0.339 177.659 177.300 0.033 0.000 1.461 1020 P CA 0.295 63.404 63.100 0.015 0.000 0.809 1020 P CB 0.223 31.961 31.700 0.064 0.000 1.503 1021 D N -1.765 118.661 120.400 0.044 0.000 2.593 1021 D HA -0.120 4.555 4.640 0.057 0.000 0.176 1021 D C -0.302 176.023 176.300 0.042 0.000 1.580 1021 D CA 2.252 56.271 54.000 0.031 0.000 1.831 1021 D CB -1.324 39.481 40.800 0.009 0.000 1.384 1021 D HN 0.334 nan 8.370 nan 0.000 0.479 1022 T N -0.333 114.255 114.554 0.056 0.000 3.509 1022 T HA 0.513 4.897 4.350 0.057 0.000 0.330 1022 T C 0.024 174.778 174.700 0.090 0.000 0.851 1022 T CA -0.574 61.564 62.100 0.063 0.000 1.057 1022 T CB 0.843 69.738 68.868 0.045 0.000 1.023 1022 T HN 0.130 nan 8.240 nan 0.000 0.470 1023 I N 3.385 124.021 120.570 0.110 0.000 2.581 1023 I HA 0.141 4.345 4.170 0.057 0.000 0.285 1023 I C 0.570 176.787 176.117 0.168 0.000 1.129 1023 I CA 0.249 61.639 61.300 0.149 0.000 1.397 1023 I CB 0.410 38.489 38.000 0.131 0.000 1.399 1023 I HN 0.463 nan 8.210 nan 0.000 0.537 1024 E N 9.445 129.749 120.200 0.173 0.000 2.345 1024 E HA 0.210 4.594 4.350 0.057 0.000 0.259 1024 E C -1.401 175.293 176.600 0.155 0.000 1.117 1024 E CA -2.203 54.279 56.400 0.137 0.000 0.913 1024 E CB 0.068 29.838 29.700 0.116 0.000 1.057 1024 E HN 0.319 nan 8.360 nan 0.000 0.432 1025 P HA -0.073 nan 4.420 nan 0.000 0.217 1025 P C 0.041 177.335 177.300 -0.010 0.000 1.150 1025 P CA 0.829 63.897 63.100 -0.054 0.000 0.832 1025 P CB 0.378 32.038 31.700 -0.066 0.000 0.787 1026 V N 1.496 121.458 119.914 0.080 0.000 2.357 1026 V HA 0.304 4.458 4.120 0.057 0.000 0.284 1026 V C 0.334 176.550 176.094 0.203 0.000 1.018 1026 V CA -0.654 61.729 62.300 0.139 0.000 0.841 1026 V CB 1.550 33.444 31.823 0.118 0.000 0.991 1026 V HN -0.135 nan 8.190 nan 0.000 0.437 1027 I N 3.889 124.604 120.570 0.241 0.000 2.336 1027 I HA 0.589 4.793 4.170 0.057 0.000 0.292 1027 I C 0.947 177.196 176.117 0.219 0.000 0.991 1027 I CA 0.004 61.450 61.300 0.243 0.000 1.227 1027 I CB 1.654 39.777 38.000 0.204 0.000 1.366 1027 I HN 0.706 nan 8.210 nan 0.000 0.466 1028 G N 5.692 114.646 108.800 0.256 0.000 2.338 1028 G HA2 0.598 4.592 3.960 0.057 0.000 0.298 1028 G HA3 0.598 4.592 3.960 0.057 0.000 0.298 1028 G C -0.909 174.103 174.900 0.186 0.000 1.140 1028 G CA -0.255 44.964 45.100 0.198 0.000 0.860 1028 G HN 0.370 nan 8.290 nan 0.000 0.470 1029 V N 2.197 122.124 119.914 0.022 0.000 2.623 1029 V HA 0.418 4.572 4.120 0.057 0.000 0.304 1029 V C -0.194 175.857 176.094 -0.072 0.000 1.054 1029 V CA -1.066 61.253 62.300 0.031 0.000 0.882 1029 V CB 2.023 33.879 31.823 0.055 0.000 1.002 1029 V HN 0.785 nan 8.190 nan 0.000 0.424 1030 K N 3.009 123.398 120.400 -0.018 0.000 2.213 1030 K HA 0.750 5.104 4.320 0.057 0.000 0.270 1030 K C -1.350 175.276 176.600 0.042 0.000 1.002 1030 K CA -0.447 55.806 56.287 -0.057 0.000 0.868 1030 K CB 1.740 34.214 32.500 -0.044 0.000 1.093 1030 K HN 0.509 nan 8.250 nan 0.000 0.454 1031 V N 4.749 124.696 119.914 0.055 0.000 2.376 1031 V HA 0.361 4.515 4.120 0.057 0.000 0.287 1031 V C 0.831 176.946 176.094 0.036 0.000 1.015 1031 V CA 0.047 62.397 62.300 0.084 0.000 0.834 1031 V CB 0.398 32.324 31.823 0.172 0.000 1.001 1031 V HN 1.186 nan 8.190 nan 0.000 0.428 1032 G N 5.158 113.910 108.800 -0.080 0.000 2.622 1032 G HA2 -0.336 3.658 3.960 0.057 0.000 0.307 1032 G HA3 -0.336 3.658 3.960 0.057 0.000 0.307 1032 G C 0.877 175.667 174.900 -0.183 0.000 1.226 1032 G CA 0.850 45.883 45.100 -0.111 0.000 0.997 1032 G HN 0.978 nan 8.290 nan 0.000 0.551 1033 E N 0.094 120.062 120.200 -0.385 0.000 2.481 1033 E HA 0.226 4.610 4.350 0.057 0.000 0.195 1033 E C 0.236 176.529 176.600 -0.513 0.000 1.047 1033 E CA 0.114 56.219 56.400 -0.490 0.000 0.867 1033 E CB -0.007 29.315 29.700 -0.631 0.000 0.858 1033 E HN 0.340 nan 8.360 nan 0.000 0.513 1034 F N 2.160 122.055 119.950 -0.090 0.000 2.390 1034 F HA 0.381 4.945 4.527 0.062 0.000 0.361 1034 F C 0.419 176.106 175.800 -0.188 0.000 1.124 1034 F CA -0.975 56.958 58.000 -0.111 0.000 1.149 1034 F CB 1.130 40.079 39.000 -0.084 0.000 1.160 1034 F HN -0.046 nan 8.300 nan 0.000 0.501 1035 A N 3.977 126.720 122.820 -0.128 0.000 2.350 1035 A HA 0.504 4.858 4.320 0.057 0.000 0.293 1035 A C -0.402 176.922 177.584 -0.434 0.000 1.231 1035 A CA -0.387 51.374 52.037 -0.460 0.000 0.883 1035 A CB -0.551 18.076 19.000 -0.622 0.000 1.133 1035 A HN 0.861 nan 8.150 nan 0.000 0.533 1036 C N 2.486 121.487 119.300 -0.499 0.000 2.470 1036 C HA 0.742 5.236 4.460 0.057 0.000 0.341 1036 C C -0.099 174.419 174.990 -0.787 0.000 1.190 1036 C CA -0.702 58.039 59.018 -0.461 0.000 1.904 1036 C CB 1.011 28.623 27.740 -0.213 0.000 2.354 1036 C HN 0.862 nan 8.230 nan 0.000 0.509 1037 H N 1.101 119.920 119.070 -0.418 0.000 2.600 1037 H HA 0.591 5.180 4.556 0.054 0.000 0.357 1037 H C -1.044 174.061 175.328 -0.372 0.000 1.106 1037 H CA -0.223 55.526 56.048 -0.499 0.000 1.193 1037 H CB 1.544 30.667 29.762 -1.065 0.000 1.594 1037 H HN 0.488 nan 8.280 nan 0.000 0.526 1038 I N 1.885 122.450 120.570 -0.007 0.000 2.436 1038 I HA 0.346 4.550 4.170 0.057 0.000 0.289 1038 I C 0.167 176.427 176.117 0.239 0.000 1.010 1038 I CA -0.365 60.994 61.300 0.099 0.000 1.098 1038 I CB 2.334 40.372 38.000 0.063 0.000 1.266 1038 I HN 0.398 nan 8.210 nan 0.000 0.434 1039 T N 3.806 118.521 114.554 0.268 0.000 2.802 1039 T HA 0.205 4.589 4.350 0.057 0.000 0.311 1039 T C -1.599 173.162 174.700 0.101 0.000 1.405 1039 T CA -0.556 61.641 62.100 0.162 0.000 1.016 1039 T CB 2.133 71.073 68.868 0.120 0.000 1.352 1039 T HN 0.680 nan 8.240 nan 0.000 0.498 1040 E N 2.014 122.081 120.200 -0.221 0.000 2.046 1040 E HA 0.402 4.786 4.350 0.057 0.000 0.279 1040 E C -1.414 175.201 176.600 0.025 0.000 0.989 1040 E CA -0.355 55.978 56.400 -0.111 0.000 0.798 1040 E CB 0.272 29.776 29.700 -0.326 0.000 1.086 1040 E HN 0.635 nan 8.360 nan 0.000 0.399 1041 H N 5.310 124.361 119.070 -0.031 0.000 3.188 1041 H HA 0.280 4.868 4.556 0.053 0.000 0.325 1041 H C -2.838 172.469 175.328 -0.034 0.000 1.033 1041 H CA -1.318 54.702 56.048 -0.046 0.000 1.443 1041 H CB 1.335 31.062 29.762 -0.057 0.000 1.968 1041 H HN 0.320 nan 8.280 nan 0.000 0.449 1042 P HA 0.099 nan 4.420 nan 0.000 0.289 1042 P C -0.300 176.945 177.300 -0.092 0.000 1.299 1042 P CA -0.555 62.369 63.100 -0.293 0.000 0.766 1042 P CB 1.096 32.637 31.700 -0.264 0.000 1.226 1043 V N -0.191 119.691 119.914 -0.054 0.000 2.720 1043 V HA 0.168 4.322 4.120 0.057 0.000 0.307 1043 V C 1.877 177.962 176.094 -0.014 0.000 1.071 1043 V CA 2.032 64.317 62.300 -0.026 0.000 1.199 1043 V CB -0.828 30.984 31.823 -0.019 0.000 0.900 1043 V HN 1.102 nan 8.190 nan 0.000 0.494 1044 G N 3.117 111.924 108.800 0.011 0.000 2.179 1044 G HA2 -0.184 3.810 3.960 0.057 0.000 0.260 1044 G HA3 -0.184 3.810 3.960 0.057 0.000 0.260 1044 G C 0.041 174.964 174.900 0.037 0.000 0.977 1044 G CA 0.153 45.269 45.100 0.026 0.000 0.641 1044 G HN 0.658 nan 8.290 nan 0.000 0.533 1045 Q N -0.057 119.765 119.800 0.038 0.000 2.375 1045 Q HA 0.570 4.944 4.340 0.057 0.000 0.271 1045 Q C -0.295 175.770 176.000 0.108 0.000 1.074 1045 Q CA -0.847 54.992 55.803 0.061 0.000 0.808 1045 Q CB 2.122 30.880 28.738 0.033 0.000 1.327 1045 Q HN 0.258 nan 8.270 nan 0.000 0.441 1046 I N 3.348 123.999 120.570 0.135 0.000 2.291 1046 I HA 0.210 4.414 4.170 0.057 0.000 0.292 1046 I C 0.272 176.503 176.117 0.189 0.000 1.064 1046 I CA -0.448 60.959 61.300 0.179 0.000 1.269 1046 I CB -0.049 38.041 38.000 0.151 0.000 1.418 1046 I HN 0.473 nan 8.210 nan 0.000 0.485 1050 T N 1.387 116.163 114.554 0.370 0.000 2.843 1050 T HA 0.697 5.081 4.350 0.057 0.000 0.302 1050 T C -2.245 172.613 174.700 0.264 0.000 1.232 1050 T CA -0.640 61.598 62.100 0.230 0.000 1.009 1050 T CB 1.466 70.390 68.868 0.093 0.000 1.254 1050 T HN 0.691 nan 8.240 nan 0.000 0.504 1051 L N 5.026 126.354 121.223 0.174 0.000 2.283 1051 L HA 0.497 4.871 4.340 0.057 0.000 0.281 1051 L C -1.814 175.096 176.870 0.067 0.000 1.033 1051 L CA -2.200 52.686 54.840 0.077 0.000 0.848 1051 L CB 0.393 42.400 42.059 -0.087 0.000 1.226 1051 L HN 0.539 nan 8.230 nan 0.000 0.429 1052 P HA 0.300 nan 4.420 nan 0.000 0.276 1052 P C -0.623 176.723 177.300 0.076 0.000 1.261 1052 P CA -0.472 62.684 63.100 0.094 0.000 0.800 1052 P CB 0.803 32.543 31.700 0.067 0.000 1.066 1053 S N 0.156 115.908 115.700 0.088 0.000 2.422 1053 S HA 0.514 5.018 4.470 0.057 0.000 0.308 1053 S C 0.071 174.717 174.600 0.077 0.000 1.097 1053 S CA -0.862 57.383 58.200 0.075 0.000 1.099 1053 S CB 0.081 63.318 63.200 0.062 0.000 0.976 1053 S HN 0.270 nan 8.310 nan 0.000 0.471 1054 L N 2.302 123.581 121.223 0.092 0.000 2.357 1054 L HA 0.425 4.799 4.340 0.057 0.000 0.273 1054 L C 0.249 177.165 176.870 0.078 0.000 1.080 1054 L CA -0.848 54.046 54.840 0.089 0.000 0.803 1054 L CB 0.927 43.066 42.059 0.132 0.000 1.174 1054 L HN 0.653 nan 8.230 nan 0.000 0.443 1055 D N 1.952 122.391 120.400 0.065 0.000 2.344 1055 D HA -0.009 4.666 4.640 0.057 0.000 0.253 1055 D C 0.820 177.155 176.300 0.058 0.000 1.255 1055 D CA -0.002 54.032 54.000 0.058 0.000 0.894 1055 D CB 0.652 41.484 40.800 0.054 0.000 1.067 1055 D HN 0.345 nan 8.370 nan 0.000 0.492 1056 N N 3.553 122.286 118.700 0.055 0.000 2.443 1056 N HA -0.139 4.635 4.740 0.057 0.000 0.184 1056 N C 0.666 176.197 175.510 0.035 0.000 1.037 1056 N CA 0.432 53.512 53.050 0.050 0.000 0.896 1056 N CB 0.027 38.542 38.487 0.047 0.000 0.959 1056 N HN 0.451 nan 8.380 nan 0.000 0.442 1057 N N 1.108 119.829 118.700 0.034 0.000 2.515 1057 N HA -0.039 4.735 4.740 0.057 0.000 0.185 1057 N C -0.453 175.074 175.510 0.029 0.000 1.109 1057 N CA 0.439 53.505 53.050 0.027 0.000 0.903 1057 N CB -0.002 38.500 38.487 0.025 0.000 0.969 1057 N HN 0.177 nan 8.380 nan 0.000 0.450 1058 D N 1.321 121.743 120.400 0.038 0.000 2.348 1058 D HA 0.079 4.753 4.640 0.057 0.000 0.253 1058 D C 0.534 176.852 176.300 0.030 0.000 1.161 1058 D CA 0.225 54.251 54.000 0.043 0.000 0.876 1058 D CB 1.138 41.977 40.800 0.065 0.000 1.160 1058 D HN -0.041 nan 8.370 nan 0.000 0.459 1059 E N 1.452 121.665 120.200 0.022 0.000 2.322 1059 E HA 0.035 4.419 4.350 0.057 0.000 0.257 1059 E C 1.269 177.877 176.600 0.013 0.000 1.155 1059 E CA -0.483 55.923 56.400 0.010 0.000 0.936 1059 E CB 0.813 30.515 29.700 0.002 0.000 1.130 1059 E HN 0.305 nan 8.360 nan 0.000 0.465 1060 K N 1.285 121.685 120.400 -0.001 0.000 2.074 1060 K HA -0.240 4.114 4.320 0.057 0.000 0.209 1060 K C 1.189 177.796 176.600 0.011 0.000 1.048 1060 K CA 1.811 58.098 56.287 -0.000 0.000 0.926 1060 K CB -0.173 32.317 32.500 -0.016 0.000 0.713 1060 K HN 0.279 nan 8.250 nan 0.000 0.444 1061 E N 0.678 120.880 120.200 0.004 0.000 2.072 1061 E HA -0.078 4.306 4.350 0.057 0.000 0.191 1061 E C 2.115 178.717 176.600 0.004 0.000 0.985 1061 E CA 2.072 58.472 56.400 -0.001 0.000 0.801 1061 E CB -0.356 29.339 29.700 -0.009 0.000 0.750 1061 E HN 0.440 nan 8.360 nan 0.000 0.452 1062 T N 0.799 115.362 114.554 0.015 0.000 2.777 1062 T HA -0.075 4.309 4.350 0.057 0.000 0.266 1062 T C 1.852 176.609 174.700 0.095 0.000 1.040 1062 T CA 0.789 62.905 62.100 0.027 0.000 1.141 1062 T CB -0.220 68.671 68.868 0.039 0.000 0.868 1062 T HN 0.056 nan 8.240 nan 0.000 0.444 1063 L N 0.402 121.694 121.223 0.115 0.000 2.017 1063 L HA -0.041 4.333 4.340 0.057 0.000 0.208 1063 L C 2.418 179.393 176.870 0.174 0.000 1.073 1063 L CA 1.210 56.155 54.840 0.175 0.000 0.745 1063 L CB -0.541 41.579 42.059 0.102 0.000 0.894 1063 L HN 0.255 nan 8.230 nan 0.000 0.432 1064 L N -1.283 119.993 121.223 0.088 0.000 2.275 1064 L HA -0.138 4.236 4.340 0.057 0.000 0.215 1064 L C 2.622 179.511 176.870 0.031 0.000 1.119 1064 L CA 0.471 55.347 54.840 0.059 0.000 0.790 1064 L CB -0.372 41.705 42.059 0.029 0.000 0.919 1064 L HN 0.155 nan 8.230 nan 0.000 0.443 1065 S N -1.038 114.662 115.700 0.001 0.000 2.400 1065 S HA -0.218 4.287 4.470 0.057 0.000 0.232 1065 S C 1.736 176.267 174.600 -0.115 0.000 1.025 1065 S CA 1.143 59.291 58.200 -0.086 0.000 0.993 1065 S CB -0.333 62.783 63.200 -0.140 0.000 0.808 1065 S HN 0.527 nan 8.310 nan 0.000 0.478 1066 H N 0.955 120.002 119.070 -0.039 0.000 2.491 1066 H HA 0.100 4.674 4.556 0.030 0.000 0.290 1066 H C 1.645 176.936 175.328 -0.061 0.000 1.050 1066 H CA 1.083 57.104 56.048 -0.045 0.000 1.309 1066 H CB -0.108 29.636 29.762 -0.030 0.000 1.392 1066 H HN 0.445 nan 8.280 nan 0.000 0.554 1067 N N -0.111 118.618 118.700 0.048 0.000 2.336 1067 N HA 0.027 4.801 4.740 0.057 0.000 0.189 1067 N C -0.052 175.438 175.510 -0.034 0.000 1.113 1067 N CA -0.371 52.679 53.050 -0.001 0.000 0.858 1067 N CB 0.483 38.977 38.487 0.012 0.000 0.970 1067 N HN 0.124 nan 8.380 nan 0.000 0.471 1068 I N 1.987 122.505 120.570 -0.087 0.000 2.892 1068 I HA -0.056 4.149 4.170 0.057 0.000 0.287 1068 I C 0.049 176.078 176.117 -0.147 0.000 1.205 1068 I CA -0.696 60.487 61.300 -0.195 0.000 1.409 1068 I CB 0.056 37.879 38.000 -0.295 0.000 1.367 1068 I HN -0.018 nan 8.210 nan 0.000 0.597 1069 F N 5.091 125.027 119.950 -0.024 0.000 2.450 1069 F HA 0.599 5.155 4.527 0.048 0.000 0.339 1069 F C 0.519 176.305 175.800 -0.024 0.000 1.146 1069 F CA -0.193 57.792 58.000 -0.025 0.000 1.267 1069 F CB -0.260 38.729 39.000 -0.017 0.000 1.178 1069 F HN 0.543 nan 8.300 nan 0.000 0.585 1070 S N 0.679 116.520 115.700 0.235 0.000 2.840 1070 S HA 0.323 4.827 4.470 0.057 0.000 0.307 1070 S C 0.092 174.766 174.600 0.124 0.000 1.180 1070 S CA -0.868 57.418 58.200 0.143 0.000 0.846 1070 S CB 1.462 64.690 63.200 0.047 0.000 1.233 1070 S HN 0.741 nan 8.310 nan 0.000 0.548 1071 Q N 0.168 120.013 119.800 0.075 0.000 2.435 1071 Q HA 0.096 4.470 4.340 0.057 0.000 0.207 1071 Q C -0.623 175.398 176.000 0.034 0.000 0.956 1071 Q CA 0.673 56.506 55.803 0.050 0.000 0.917 1071 Q CB -0.083 28.678 28.738 0.037 0.000 0.997 1071 Q HN 0.618 nan 8.270 nan 0.000 0.497 1072 D N 0.870 121.289 120.400 0.031 0.000 2.373 1072 D HA 0.067 4.741 4.640 0.057 0.000 0.227 1072 D C 0.960 177.269 176.300 0.015 0.000 1.091 1072 D CA -0.393 53.618 54.000 0.019 0.000 0.840 1072 D CB 0.802 41.609 40.800 0.012 0.000 1.060 1072 D HN 0.154 nan 8.370 nan 0.000 0.502 1073 I N 1.065 121.643 120.570 0.014 0.000 3.176 1073 I HA -0.034 4.171 4.170 0.057 0.000 0.275 1073 I C 0.740 176.858 176.117 0.001 0.000 1.298 1073 I CA 0.542 61.848 61.300 0.010 0.000 1.445 1073 I CB 0.001 38.010 38.000 0.014 0.000 1.075 1073 I HN 0.290 nan 8.210 nan 0.000 0.482 1074 L N 1.022 122.246 121.223 0.000 0.000 2.592 1074 L HA 0.201 4.575 4.340 0.057 0.000 0.227 1074 L C 1.089 177.941 176.870 -0.031 0.000 1.127 1074 L CA 0.012 54.849 54.840 -0.005 0.000 0.884 1074 L CB -0.375 41.687 42.059 0.006 0.000 1.065 1074 L HN 0.163 nan 8.230 nan 0.000 0.457 1075 K N 3.018 123.397 120.400 -0.036 0.000 2.453 1075 K HA 0.079 4.433 4.320 0.057 0.000 0.280 1075 K C -2.089 174.447 176.600 -0.108 0.000 1.045 1075 K CA -1.386 54.870 56.287 -0.052 0.000 1.059 1075 K CB 0.637 33.118 32.500 -0.032 0.000 0.901 1075 K HN -0.112 nan 8.250 nan 0.000 0.475 1076 P HA 0.115 nan 4.420 nan 0.000 0.274 1076 P C -0.543 176.599 177.300 -0.264 0.000 1.237 1076 P CA -0.370 62.606 63.100 -0.207 0.000 0.793 1076 P CB 0.645 32.267 31.700 -0.131 0.000 0.977 1077 I N 2.232 122.504 120.570 -0.497 0.000 2.359 1077 I HA 0.230 4.434 4.170 0.057 0.000 0.294 1077 I C 0.398 176.348 176.117 -0.279 0.000 0.987 1077 I CA -1.082 59.925 61.300 -0.488 0.000 1.225 1077 I CB 0.663 38.103 38.000 -0.933 0.000 1.366 1077 I HN 0.256 nan 8.210 nan 0.000 0.466 1078 L N 7.581 128.756 121.223 -0.079 0.000 2.276 1078 L HA 0.540 4.914 4.340 0.057 0.000 0.286 1078 L C 0.325 177.281 176.870 0.143 0.000 1.061 1078 L CA 0.602 55.465 54.840 0.039 0.000 0.807 1078 L CB 0.807 42.882 42.059 0.026 0.000 1.177 1078 L HN 0.835 nan 8.230 nan 0.000 0.429 1079 S N 4.102 119.945 115.700 0.238 0.000 2.794 1079 S HA 0.623 5.127 4.470 0.057 0.000 0.299 1079 S C -1.385 173.417 174.600 0.337 0.000 1.179 1079 S CA -0.848 57.531 58.200 0.299 0.000 0.838 1079 S CB 1.288 64.720 63.200 0.387 0.000 1.206 1079 S HN 0.763 nan 8.310 nan 0.000 0.523 1080 W N 1.534 122.888 121.300 0.089 0.000 2.883 1080 W HA 0.435 5.113 4.660 0.030 0.000 0.335 1080 W C -2.024 174.486 176.519 -0.015 0.000 1.083 1080 W CA -0.311 57.060 57.345 0.043 0.000 1.233 1080 W CB 2.087 31.563 29.460 0.027 0.000 1.412 1080 W HN 0.868 nan 8.180 nan 0.000 0.490 1081 D N 3.765 123.883 120.400 -0.471 0.000 2.427 1081 D HA 0.071 4.745 4.640 0.057 0.000 0.226 1081 D C 0.830 176.884 176.300 -0.410 0.000 1.076 1081 D CA 0.067 53.826 54.000 -0.401 0.000 0.849 1081 D CB 1.391 41.876 40.800 -0.525 0.000 1.052 1081 D HN 0.483 nan 8.370 nan 0.000 0.515 1082 E N 2.461 122.635 120.200 -0.043 0.000 2.085 1082 E HA -0.148 4.237 4.350 0.057 0.000 0.194 1082 E C 1.469 178.060 176.600 -0.015 0.000 0.994 1082 E CA 1.380 57.845 56.400 0.108 0.000 0.801 1082 E CB 0.086 29.848 29.700 0.104 0.000 0.743 1082 E HN 0.378 nan 8.360 nan 0.000 0.453 1083 V N -0.360 119.492 119.914 -0.104 0.000 2.407 1083 V HA -0.020 4.135 4.120 0.057 0.000 0.245 1083 V C 2.248 178.242 176.094 -0.166 0.000 1.041 1083 V CA 1.652 63.890 62.300 -0.103 0.000 1.040 1083 V CB -0.650 31.115 31.823 -0.097 0.000 0.671 1083 V HN 0.471 nan 8.190 nan 0.000 0.455 1084 G N -0.391 108.206 108.800 -0.338 0.000 2.534 1084 G HA2 0.187 4.181 3.960 0.057 0.000 0.217 1084 G HA3 0.187 4.181 3.960 0.057 0.000 0.217 1084 G C 1.271 175.886 174.900 -0.475 0.000 1.128 1084 G CA 0.716 45.539 45.100 -0.461 0.000 0.784 1084 G HN 1.037 nan 8.290 nan 0.000 0.542 1085 G N 0.617 109.141 108.800 -0.459 0.000 2.272 1085 G HA2 -0.197 3.797 3.960 0.057 0.000 0.280 1085 G HA3 -0.197 3.797 3.960 0.057 0.000 0.280 1085 G C 0.061 174.648 174.900 -0.522 0.000 1.067 1085 G CA 0.578 45.535 45.100 -0.239 0.000 0.902 1085 G HN 1.359 nan 8.290 nan 0.000 0.500 1086 H N -2.828 115.604 119.070 -1.063 0.000 3.014 1086 H HA 0.626 5.214 4.556 0.053 0.000 0.337 1086 H C -3.199 171.328 175.328 -1.336 0.000 1.320 1086 H CA -1.813 53.568 56.048 -1.113 0.000 1.128 1086 H CB 1.376 30.873 29.762 -0.442 0.000 1.862 1086 H HN 0.114 nan 8.280 nan 0.000 0.536 1087 P HA 0.173 nan 4.420 nan 0.000 0.272 1087 P C -0.479 176.864 177.300 0.072 0.000 1.230 1087 P CA -0.452 62.602 63.100 -0.076 0.000 0.788 1087 P CB 1.504 33.295 31.700 0.152 0.000 0.949 1088 V N 2.182 122.182 119.914 0.142 0.000 2.655 1088 V HA 0.253 4.407 4.120 0.057 0.000 0.301 1088 V C -0.403 175.863 176.094 0.287 0.000 1.082 1088 V CA -0.576 61.846 62.300 0.204 0.000 0.899 1088 V CB 1.851 33.761 31.823 0.145 0.000 1.014 1088 V HN 0.370 nan 8.190 nan 0.000 0.429 1089 L N 6.929 128.316 121.223 0.273 0.000 2.296 1089 L HA 0.873 5.248 4.340 0.057 0.000 0.286 1089 L C -0.922 176.157 176.870 0.347 0.000 1.023 1089 L CA 0.088 55.053 54.840 0.208 0.000 0.812 1089 L CB 1.175 43.281 42.059 0.078 0.000 1.223 1089 L HN 0.812 nan 8.230 nan 0.000 0.421 1090 W N 4.378 125.746 121.300 0.113 0.000 3.137 1090 W HA 0.566 5.269 4.660 0.071 0.000 0.324 1090 W C -1.704 174.876 176.519 0.103 0.000 1.253 1090 W CA -0.879 56.556 57.345 0.150 0.000 1.183 1090 W CB 1.211 30.778 29.460 0.179 0.000 1.424 1090 W HN 0.666 nan 8.180 nan 0.000 0.566 1091 N N 1.076 119.990 118.700 0.358 0.000 2.853 1091 N HA 0.744 5.518 4.740 0.057 0.000 0.258 1091 N C -1.597 174.130 175.510 0.362 0.000 1.444 1091 N CA -0.935 52.209 53.050 0.157 0.000 0.837 1091 N CB 2.463 40.956 38.487 0.010 0.000 1.489 1091 N HN 0.761 nan 8.380 nan 0.000 0.529 1092 R N -0.652 120.000 120.500 0.254 0.000 2.634 1092 R HA 0.427 4.801 4.340 0.057 0.000 0.263 1092 R C -1.935 174.461 176.300 0.159 0.000 1.060 1092 R CA -0.513 55.747 56.100 0.267 0.000 0.898 1092 R CB 1.475 32.020 30.300 0.407 0.000 1.253 1092 R HN 0.901 nan 8.270 nan 0.000 0.461 1093 Q N 2.110 121.986 119.800 0.128 0.000 2.482 1093 Q HA 0.570 4.944 4.340 0.057 0.000 0.286 1093 Q C -2.990 173.056 176.000 0.077 0.000 1.007 1093 Q CA -2.355 53.501 55.803 0.088 0.000 0.801 1093 Q CB 3.100 31.878 28.738 0.067 0.000 1.455 1093 Q HN 0.348 nan 8.270 nan 0.000 0.398 1094 P HA 0.037 nan 4.420 nan 0.000 0.276 1094 P C 0.275 177.605 177.300 0.050 0.000 1.243 1094 P CA -0.389 62.740 63.100 0.050 0.000 0.768 1094 P CB 0.605 32.327 31.700 0.036 0.000 0.856 1095 L N 4.681 125.939 121.223 0.058 0.000 2.187 1095 L HA -0.207 4.168 4.340 0.057 0.000 0.213 1095 L C 1.216 178.110 176.870 0.039 0.000 1.100 1095 L CA 2.095 56.971 54.840 0.059 0.000 0.765 1095 L CB -1.114 40.995 42.059 0.082 0.000 0.904 1095 L HN 0.359 nan 8.230 nan 0.000 0.437 1096 N N -2.028 116.691 118.700 0.033 0.000 2.370 1096 N HA -0.021 4.753 4.740 0.057 0.000 0.198 1096 N C 0.474 175.995 175.510 0.018 0.000 1.156 1096 N CA 0.686 53.750 53.050 0.023 0.000 0.839 1096 N CB -0.112 38.387 38.487 0.020 0.000 0.989 1096 N HN 0.351 nan 8.380 nan 0.000 0.468 1097 S N -0.972 114.740 115.700 0.020 0.000 2.900 1097 S HA 0.288 4.792 4.470 0.057 0.000 0.253 1097 S C 0.151 174.760 174.600 0.015 0.000 1.029 1097 S CA -0.748 57.462 58.200 0.016 0.000 1.096 1097 S CB -0.087 63.124 63.200 0.017 0.000 1.067 1097 S HN 0.107 nan 8.310 nan 0.000 0.610 1098 L N 3.013 124.244 121.223 0.015 0.000 2.467 1098 L HA 0.366 4.741 4.340 0.057 0.000 0.270 1098 L C 0.534 177.406 176.870 0.004 0.000 1.205 1098 L CA -0.175 54.671 54.840 0.011 0.000 0.828 1098 L CB 0.087 42.149 42.059 0.006 0.000 1.101 1098 L HN 0.364 nan 8.230 nan 0.000 0.479 1099 D N -0.511 119.892 120.400 0.004 0.000 2.442 1099 D HA 0.158 4.832 4.640 0.057 0.000 0.254 1099 D C 0.447 176.743 176.300 -0.008 0.000 1.069 1099 D CA -0.752 53.246 54.000 -0.002 0.000 1.017 1099 D CB 0.609 41.409 40.800 0.001 0.000 1.172 1099 D HN 0.296 nan 8.370 nan 0.000 0.561 1100 N N -0.044 118.646 118.700 -0.016 0.000 2.519 1100 N HA -0.101 4.674 4.740 0.057 0.000 0.186 1100 N C 0.189 175.683 175.510 -0.027 0.000 1.062 1100 N CA 0.558 53.592 53.050 -0.027 0.000 0.910 1100 N CB -0.338 38.127 38.487 -0.036 0.000 0.958 1100 N HN 0.440 nan 8.380 nan 0.000 0.445 1101 N N -0.501 118.192 118.700 -0.011 0.000 2.205 1101 N HA 0.139 4.913 4.740 0.057 0.000 0.201 1101 N C 0.860 176.405 175.510 0.059 0.000 1.128 1101 N CA -0.035 53.020 53.050 0.009 0.000 0.867 1101 N CB 0.587 39.071 38.487 -0.005 0.000 0.996 1101 N HN 0.017 nan 8.380 nan 0.000 0.503 1102 S N 1.289 117.011 115.700 0.035 0.000 2.355 1102 S HA 0.077 4.581 4.470 0.057 0.000 0.222 1102 S C 2.053 176.680 174.600 0.043 0.000 1.031 1102 S CA 0.638 58.861 58.200 0.038 0.000 0.993 1102 S CB -0.008 63.206 63.200 0.022 0.000 0.859 1102 S HN 0.259 nan 8.310 nan 0.000 0.453 1103 L N -0.302 120.938 121.223 0.029 0.000 2.056 1103 L HA -0.100 4.274 4.340 0.057 0.000 0.207 1103 L C 2.335 179.217 176.870 0.020 0.000 1.078 1103 L CA 1.485 56.329 54.840 0.007 0.000 0.749 1103 L CB -0.645 41.389 42.059 -0.042 0.000 0.901 1103 L HN 0.344 nan 8.230 nan 0.000 0.433 1104 Y N 1.290 121.547 120.300 -0.071 0.000 2.114 1104 Y HA -0.333 4.253 4.550 0.059 0.000 0.282 1104 Y C 2.717 178.595 175.900 -0.035 0.000 1.165 1104 Y CA 2.428 60.483 58.100 -0.075 0.000 1.148 1104 Y CB -0.423 37.992 38.460 -0.075 0.000 0.972 1104 Y HN 0.076 nan 8.280 nan 0.000 0.504 1105 T N 0.207 114.862 114.554 0.169 0.000 2.746 1105 T HA -0.274 4.110 4.350 0.057 0.000 0.267 1105 T C 1.802 176.504 174.700 0.003 0.000 1.039 1105 T CA 1.611 63.767 62.100 0.093 0.000 1.142 1105 T CB -0.378 68.547 68.868 0.096 0.000 0.866 1105 T HN 0.497 nan 8.240 nan 0.000 0.444 1106 Q N 0.247 120.051 119.800 0.005 0.000 2.096 1106 Q HA -0.146 4.228 4.340 0.057 0.000 0.204 1106 Q C 2.313 178.290 176.000 -0.038 0.000 0.982 1106 Q CA 1.342 57.142 55.803 -0.004 0.000 0.850 1106 Q CB -0.280 28.469 28.738 0.018 0.000 0.901 1106 Q HN 0.428 nan 8.270 nan 0.000 0.422 1107 L N 1.085 122.259 121.223 -0.082 0.000 2.093 1107 L HA -0.049 4.326 4.340 0.057 0.000 0.208 1107 L C 1.039 177.832 176.870 -0.127 0.000 1.085 1107 L CA 1.376 56.149 54.840 -0.112 0.000 0.755 1107 L CB -0.414 41.546 42.059 -0.165 0.000 0.904 1107 L HN 0.222 nan 8.230 nan 0.000 0.435 1111 V N 0.833 120.615 119.914 -0.220 0.000 2.343 1111 V HA -0.264 3.890 4.120 0.057 0.000 0.247 1111 V C 2.373 178.222 176.094 -0.409 0.000 1.051 1111 V CA 2.510 64.572 62.300 -0.397 0.000 1.036 1111 V CB -0.642 31.040 31.823 -0.234 0.000 0.654 1111 V HN 0.527 nan 8.190 nan 0.000 0.451 1112 Q N 0.021 119.692 119.800 -0.214 0.000 2.084 1112 Q HA -0.161 4.213 4.340 0.057 0.000 0.202 1112 Q C 2.404 178.313 176.000 -0.153 0.000 0.978 1112 Q CA 1.730 57.443 55.803 -0.151 0.000 0.844 1112 Q CB -0.563 28.130 28.738 -0.076 0.000 0.898 1112 Q HN 0.733 nan 8.270 nan 0.000 0.426 1113 G N 0.609 109.321 108.800 -0.147 0.000 2.422 1113 G HA2 -0.243 3.751 3.960 0.057 0.000 0.218 1113 G HA3 -0.243 3.751 3.960 0.057 0.000 0.218 1113 G C 1.473 176.271 174.900 -0.170 0.000 1.146 1113 G CA 0.890 45.921 45.100 -0.115 0.000 0.769 1113 G HN 0.426 nan 8.290 nan 0.000 0.547 1114 A N 0.932 123.579 122.820 -0.287 0.000 1.877 1114 A HA -0.049 4.305 4.320 0.057 0.000 0.216 1114 A C 2.158 179.606 177.584 -0.227 0.000 1.186 1114 A CA 1.957 53.794 52.037 -0.334 0.000 0.620 1114 A CB -0.424 18.151 19.000 -0.708 0.000 0.822 1114 A HN 0.453 nan 8.150 nan 0.000 0.443 1115 E N -0.550 119.478 120.200 -0.287 0.000 2.110 1115 E HA -0.167 4.217 4.350 0.057 0.000 0.193 1115 E C 2.193 178.798 176.600 0.009 0.000 0.988 1115 E CA 0.969 57.349 56.400 -0.034 0.000 0.804 1115 E CB -0.167 29.516 29.700 -0.028 0.000 0.745 1115 E HN 0.516 nan 8.360 nan 0.000 0.458 1116 R N 0.256 120.747 120.500 -0.015 0.000 2.237 1116 R HA -0.053 4.321 4.340 0.057 0.000 0.219 1116 R C 1.904 178.248 176.300 0.073 0.000 1.080 1116 R CA 0.564 56.701 56.100 0.061 0.000 0.995 1116 R CB -0.083 30.283 30.300 0.109 0.000 0.875 1116 R HN 0.202 nan 8.270 nan 0.000 0.462 1117 L N 0.372 121.568 121.223 -0.045 0.000 2.591 1117 L HA 0.002 4.376 4.340 0.057 0.000 0.228 1117 L C 0.625 177.502 176.870 0.011 0.000 1.133 1117 L CA 0.424 55.201 54.840 -0.106 0.000 0.880 1117 L CB 0.104 42.057 42.059 -0.177 0.000 1.033 1117 L HN 0.168 nan 8.230 nan 0.000 0.450 1128 S N 0.700 116.037 115.700 -0.606 0.000 2.429 1128 S HA 0.728 5.233 4.470 0.057 0.000 0.302 1128 S C -0.628 173.649 174.600 -0.539 0.000 1.115 1128 S CA -0.586 57.321 58.200 -0.488 0.000 1.095 1128 S CB 0.113 63.177 63.200 -0.227 0.000 0.987 1128 S HN 0.309 nan 8.310 nan 0.000 0.474 1129 F N 2.115 122.046 119.950 -0.031 0.000 2.469 1129 F HA 0.721 5.281 4.527 0.055 0.000 0.332 1129 F C 0.741 176.488 175.800 -0.087 0.000 1.103 1129 F CA -0.561 57.405 58.000 -0.058 0.000 0.979 1129 F CB 2.108 41.075 39.000 -0.055 0.000 1.137 1129 F HN 0.815 nan 8.300 nan 0.000 0.463 1130 S N 0.006 115.754 115.700 0.079 0.000 2.588 1130 S HA 0.574 5.078 4.470 0.057 0.000 0.275 1130 S C -1.157 173.406 174.600 -0.061 0.000 1.130 1130 S CA -1.094 57.100 58.200 -0.010 0.000 0.855 1130 S CB 1.019 64.237 63.200 0.030 0.000 1.116 1130 S HN 0.620 nan 8.310 nan 0.000 0.472 1131 H N 0.959 120.017 119.070 -0.019 0.000 2.836 1131 H HA 0.410 5.001 4.556 0.057 0.000 0.368 1131 H C 0.394 175.777 175.328 0.093 0.000 1.164 1131 H CA 0.849 56.892 56.048 -0.009 0.000 1.425 1131 H CB 0.394 30.111 29.762 -0.074 0.000 1.414 1131 H HN 0.695 nan 8.280 nan 0.000 0.614 1132 H N 0.000 119.147 119.070 0.128 0.000 2.539 1132 H HA 0.000 4.591 4.556 0.058 0.000 0.296 1132 H CA 0.000 56.087 56.048 0.065 0.000 1.023 1132 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 1132 H HN 0.000 nan 8.280 nan 0.000 0.496