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 1mc2_1_A DATA FIRST_RESID 1001 DATA SEQUENCE SLFELGKMIW QETGKNPVKN XYGLYGcNcG VGGRGEPLDA TDRccFVHKc DATA SEQUENCE cYKXXXKLTD cXXXXXDSKK DRYSYKWKNK AIVcXGKNQP cMQEMcEcDK DATA SEQUENCE AFAIcLRENL DTYNKSFRYH LKPScXXKKT SEQc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.624 174.600 0.039 0.000 1.055 1001 S CA 0.000 58.240 58.200 0.067 0.000 1.107 1001 S CB 0.000 63.267 63.200 0.113 0.000 0.593 1002 L N 0.174 121.350 121.223 -0.079 0.000 2.187 1002 L HA -0.042 4.350 4.340 0.087 0.000 0.213 1002 L C 2.083 178.836 176.870 -0.195 0.000 1.100 1002 L CA 1.712 56.464 54.840 -0.147 0.000 0.765 1002 L CB -0.701 41.181 42.059 -0.294 0.000 0.904 1002 L HN 0.693 nan 8.230 nan 0.000 0.437 1003 F N 0.133 120.092 119.950 0.015 0.000 2.113 1003 F HA -0.204 4.388 4.527 0.108 0.000 0.297 1003 F C 2.475 178.278 175.800 0.004 0.000 1.103 1003 F CA 1.032 59.031 58.000 -0.001 0.000 1.248 1003 F CB -0.277 38.708 39.000 -0.024 0.000 0.999 1003 F HN -0.010 nan 8.300 nan 0.000 0.475 1004 E N 0.327 120.596 120.200 0.115 0.000 2.077 1004 E HA -0.188 4.214 4.350 0.087 0.000 0.193 1004 E C 1.980 178.624 176.600 0.073 0.000 0.989 1004 E CA 0.855 57.295 56.400 0.066 0.000 0.800 1004 E CB -0.569 28.898 29.700 -0.388 0.000 0.746 1004 E HN 0.220 nan 8.360 nan 0.000 0.452 1005 L N 0.443 121.724 121.223 0.096 0.000 2.017 1005 L HA -0.035 4.357 4.340 0.087 0.000 0.208 1005 L C 2.104 178.998 176.870 0.040 0.000 1.073 1005 L CA 2.411 57.316 54.840 0.107 0.000 0.745 1005 L CB -1.097 41.086 42.059 0.207 0.000 0.894 1005 L HN 0.179 nan 8.230 nan 0.000 0.432 1006 G N -0.879 107.955 108.800 0.056 0.000 2.418 1006 G HA2 -0.328 3.685 3.960 0.087 0.000 0.217 1006 G HA3 -0.328 3.685 3.960 0.087 0.000 0.217 1006 G C 1.741 176.690 174.900 0.081 0.000 1.158 1006 G CA 0.871 46.004 45.100 0.055 0.000 0.771 1006 G HN 0.450 nan 8.290 nan 0.000 0.545 1007 K N -0.355 120.112 120.400 0.112 0.000 2.057 1007 K HA 0.009 4.381 4.320 0.087 0.000 0.207 1007 K C 2.638 179.287 176.600 0.083 0.000 1.049 1007 K CA 1.103 57.481 56.287 0.152 0.000 0.931 1007 K CB -0.215 32.416 32.500 0.218 0.000 0.714 1007 K HN 0.301 nan 8.250 nan 0.000 0.440 1008 M N 0.437 120.036 119.600 -0.002 0.000 2.117 1008 M HA -0.185 4.347 4.480 0.087 0.000 0.262 1008 M C 2.127 178.292 176.300 -0.225 0.000 1.065 1008 M CA 1.564 56.763 55.300 -0.169 0.000 1.114 1008 M CB -0.309 32.147 32.600 -0.241 0.000 1.361 1008 M HN 0.167 nan 8.290 nan 0.000 0.408 1009 I N -0.777 119.689 120.570 -0.173 0.000 2.179 1009 I HA -0.338 3.884 4.170 0.087 0.000 0.242 1009 I C 2.417 178.477 176.117 -0.096 0.000 1.088 1009 I CA 1.417 62.585 61.300 -0.219 0.000 1.357 1009 I CB -0.554 37.308 38.000 -0.230 0.000 1.051 1009 I HN 0.593 nan 8.210 nan 0.000 0.409 1010 W N 2.049 123.241 121.300 -0.180 0.000 2.358 1010 W HA -0.240 4.472 4.660 0.088 0.000 0.303 1010 W C 2.346 178.719 176.519 -0.243 0.000 1.208 1010 W CA 1.468 58.719 57.345 -0.157 0.000 1.274 1010 W CB -0.212 29.185 29.460 -0.105 0.000 1.138 1010 W HN 0.232 nan 8.180 nan 0.000 0.515 1011 Q N -0.015 119.524 119.800 -0.434 0.000 2.084 1011 Q HA -0.223 4.169 4.340 0.087 0.000 0.202 1011 Q C 2.135 177.678 176.000 -0.763 0.000 0.978 1011 Q CA 1.766 57.038 55.803 -0.885 0.000 0.844 1011 Q CB -0.278 27.541 28.738 -1.532 0.000 0.898 1011 Q HN 0.214 nan 8.270 nan 0.000 0.426 1012 E N -0.557 119.317 120.200 -0.542 0.000 2.112 1012 E HA -0.092 4.310 4.350 0.087 0.000 0.190 1012 E C 2.002 178.473 176.600 -0.215 0.000 0.979 1012 E CA 1.727 57.959 56.400 -0.280 0.000 0.814 1012 E CB 0.143 29.713 29.700 -0.216 0.000 0.762 1012 E HN 0.493 nan 8.360 nan 0.000 0.460 1013 T N -4.006 110.391 114.554 -0.260 0.000 2.990 1013 T HA 0.276 4.678 4.350 0.087 0.000 0.249 1013 T C 1.588 176.123 174.700 -0.274 0.000 1.039 1013 T CA 0.863 62.843 62.100 -0.200 0.000 1.036 1013 T CB 0.655 69.459 68.868 -0.105 0.000 0.994 1013 T HN 0.199 nan 8.240 nan 0.000 0.489 1014 G N 1.688 110.189 108.800 -0.498 0.000 2.189 1014 G HA2 -0.269 3.743 3.960 0.087 0.000 0.267 1014 G HA3 -0.269 3.743 3.960 0.087 0.000 0.267 1014 G C -0.029 174.573 174.900 -0.497 0.000 0.975 1014 G CA 0.466 45.091 45.100 -0.791 0.000 0.644 1014 G HN 0.691 nan 8.290 nan 0.000 0.537 1015 K N 0.692 121.037 120.400 -0.091 0.000 2.143 1015 K HA 0.271 4.643 4.320 0.087 0.000 0.272 1015 K C 0.407 177.295 176.600 0.481 0.000 1.001 1015 K CA -0.717 55.658 56.287 0.146 0.000 0.915 1015 K CB 0.738 33.227 32.500 -0.017 0.000 1.047 1015 K HN 0.225 nan 8.250 nan 0.000 0.458 1016 N N 3.644 122.563 118.700 0.365 0.000 2.440 1016 N HA -0.027 4.765 4.740 0.087 0.000 0.265 1016 N C -1.989 173.621 175.510 0.167 0.000 1.239 1016 N CA -1.038 52.128 53.050 0.193 0.000 0.909 1016 N CB 0.904 39.420 38.487 0.047 0.000 1.066 1016 N HN 0.244 nan 8.380 nan 0.000 0.474 1017 P HA -0.077 nan 4.420 nan 0.000 0.216 1017 P C 1.491 178.913 177.300 0.203 0.000 1.153 1017 P CA 0.539 63.783 63.100 0.239 0.000 0.844 1017 P CB 0.342 32.139 31.700 0.162 0.000 0.787 1018 V N 0.621 120.611 119.914 0.127 0.000 2.358 1018 V HA -0.223 3.950 4.120 0.087 0.000 0.246 1018 V C 2.554 178.738 176.094 0.151 0.000 1.047 1018 V CA 1.724 64.103 62.300 0.131 0.000 1.035 1018 V CB -1.027 30.843 31.823 0.080 0.000 0.658 1018 V HN 0.147 nan 8.190 nan 0.000 0.452 1019 K N 0.405 120.879 120.400 0.123 0.000 2.032 1019 K HA -0.177 4.195 4.320 0.087 0.000 0.209 1019 K C 0.951 177.602 176.600 0.085 0.000 1.048 1019 K CA 1.632 58.010 56.287 0.151 0.000 0.927 1019 K CB -0.076 32.487 32.500 0.106 0.000 0.712 1019 K HN 0.526 nan 8.250 nan 0.000 0.441 1023 G N 1.094 110.072 108.800 0.297 0.000 2.511 1023 G HA2 0.019 4.031 3.960 0.087 0.000 0.217 1023 G HA3 0.019 4.031 3.960 0.087 0.000 0.217 1023 G C 0.967 176.014 174.900 0.244 0.000 1.133 1023 G CA 1.369 46.617 45.100 0.245 0.000 0.792 1023 G HN 0.398 nan 8.290 nan 0.000 0.539 1024 L N -4.014 117.381 121.223 0.285 0.000 3.510 1024 L HA 0.538 4.930 4.340 0.087 0.000 0.324 1024 L C -0.136 176.901 176.870 0.279 0.000 1.307 1024 L CA -1.158 53.844 54.840 0.269 0.000 1.011 1024 L CB -0.134 42.075 42.059 0.250 0.000 1.422 1024 L HN -0.089 nan 8.230 nan 0.000 0.617 1025 Y N 2.718 123.114 120.300 0.161 0.000 2.359 1025 Y HA 0.554 5.147 4.550 0.072 0.000 0.330 1025 Y C 1.403 177.334 175.900 0.052 0.000 1.143 1025 Y CA 1.253 59.412 58.100 0.098 0.000 1.318 1025 Y CB 0.693 39.215 38.460 0.103 0.000 1.234 1025 Y HN 0.485 nan 8.280 nan 0.000 0.522 1026 G N 3.319 111.934 108.800 -0.308 0.000 2.578 1026 G HA2 -0.329 3.683 3.960 0.087 0.000 0.275 1026 G HA3 -0.329 3.683 3.960 0.087 0.000 0.275 1026 G C 0.661 175.433 174.900 -0.214 0.000 1.271 1026 G CA -0.067 44.720 45.100 -0.521 0.000 0.941 1026 G HN 0.904 nan 8.290 nan 0.000 0.564 1027 c N 0.611 119.107 118.600 -0.174 0.000 2.696 1027 c HA 0.301 4.923 4.570 0.087 0.000 0.264 1027 c C 1.979 176.119 174.090 0.082 0.000 1.288 1027 c CA 0.743 57.074 56.329 0.004 0.000 1.717 1027 c CB -1.129 41.366 42.510 -0.025 0.000 1.893 1027 c HN 0.609 nan 8.230 nan 0.000 0.577 1028 N N -1.227 117.541 118.700 0.112 0.000 2.166 1028 N HA 0.089 4.881 4.740 0.087 0.000 0.222 1028 N C -0.335 175.253 175.510 0.129 0.000 1.282 1028 N CA 0.135 53.256 53.050 0.118 0.000 0.890 1028 N CB 0.489 39.071 38.487 0.159 0.000 1.114 1028 N HN 0.336 nan 8.380 nan 0.000 0.494 1029 c N 1.820 120.546 118.600 0.210 0.000 2.415 1029 c HA 0.692 5.314 4.570 0.087 0.000 0.369 1029 c C 1.503 175.737 174.090 0.239 0.000 1.279 1029 c CA 0.006 56.495 56.329 0.266 0.000 1.886 1029 c CB -0.036 42.719 42.510 0.408 0.000 2.468 1029 c HN 0.699 nan 8.230 nan 0.000 0.553 1030 G N 2.647 111.574 108.800 0.212 0.000 2.509 1030 G HA2 -0.107 3.905 3.960 0.087 0.000 0.256 1030 G HA3 -0.107 3.905 3.960 0.087 0.000 0.256 1030 G C -0.019 174.963 174.900 0.137 0.000 1.152 1030 G CA 0.041 45.255 45.100 0.190 0.000 0.951 1030 G HN 1.869 nan 8.290 nan 0.000 0.559 1031 V N 0.349 120.339 119.914 0.126 0.000 2.872 1031 V HA 0.566 4.738 4.120 0.087 0.000 0.307 1031 V C 1.495 177.637 176.094 0.080 0.000 1.072 1031 V CA 1.110 63.465 62.300 0.091 0.000 1.148 1031 V CB 0.513 32.385 31.823 0.082 0.000 0.954 1031 V HN 3.009 nan 8.190 nan 0.000 0.490 1032 G N 2.597 111.431 108.800 0.056 0.000 2.660 1032 G HA2 0.348 4.361 3.960 0.087 0.000 0.247 1032 G HA3 0.348 4.361 3.960 0.087 0.000 0.247 1032 G C 0.084 175.002 174.900 0.030 0.000 1.328 1032 G CA -0.140 44.987 45.100 0.044 0.000 0.884 1032 G HN 1.877 nan 8.290 nan 0.000 0.531 1033 G N -0.981 107.829 108.800 0.018 0.000 3.019 1033 G HA2 0.697 4.709 3.960 0.087 0.000 0.152 1033 G HA3 0.697 4.709 3.960 0.087 0.000 0.152 1033 G C 0.070 174.957 174.900 -0.020 0.000 1.320 1033 G CA -0.341 44.751 45.100 -0.013 0.000 1.013 1033 G HN 0.752 nan 8.290 nan 0.000 0.593 1034 R N -1.255 119.213 120.500 -0.053 0.000 2.720 1034 R HA 0.647 5.039 4.340 0.087 0.000 0.272 1034 R C -0.268 176.069 176.300 0.062 0.000 0.991 1034 R CA -0.172 55.899 56.100 -0.048 0.000 1.010 1034 R CB 1.899 32.018 30.300 -0.301 0.000 1.141 1034 R HN 0.749 nan 8.270 nan 0.000 0.494 1035 G N 0.138 109.042 108.800 0.174 0.000 2.608 1035 G HA2 0.164 4.177 3.960 0.087 0.000 0.291 1035 G HA3 0.164 4.177 3.960 0.087 0.000 0.291 1035 G C -1.421 173.589 174.900 0.182 0.000 1.425 1035 G CA -0.827 44.368 45.100 0.159 0.000 0.787 1035 G HN 0.462 nan 8.290 nan 0.000 0.484 1036 E N 1.201 121.445 120.200 0.073 0.000 2.480 1036 E HA 0.146 4.548 4.350 0.087 0.000 0.258 1036 E C -2.062 174.505 176.600 -0.055 0.000 0.984 1036 E CA -0.805 55.582 56.400 -0.021 0.000 0.930 1036 E CB 0.735 30.409 29.700 -0.044 0.000 0.936 1036 E HN 0.063 nan 8.360 nan 0.000 0.466 1037 P HA 0.007 nan 4.420 nan 0.000 0.275 1037 P C 0.302 177.528 177.300 -0.123 0.000 1.228 1037 P CA 0.029 63.077 63.100 -0.087 0.000 0.786 1037 P CB 0.676 32.319 31.700 -0.095 0.000 0.927 1038 L N 0.392 121.503 121.223 -0.186 0.000 2.375 1038 L HA 0.109 4.501 4.340 0.087 0.000 0.215 1038 L C 0.740 177.585 176.870 -0.042 0.000 1.108 1038 L CA 0.938 55.617 54.840 -0.269 0.000 0.830 1038 L CB -0.419 41.150 42.059 -0.816 0.000 0.959 1038 L HN 0.529 nan 8.230 nan 0.000 0.457 1039 D N -3.204 117.224 120.400 0.046 0.000 2.792 1039 D HA 0.151 4.843 4.640 0.087 0.000 0.335 1039 D C 0.332 176.694 176.300 0.104 0.000 1.353 1039 D CA 0.045 54.125 54.000 0.133 0.000 0.839 1039 D CB 0.859 41.828 40.800 0.281 0.000 1.396 1039 D HN -0.192 nan 8.370 nan 0.000 0.479 1040 A N -0.214 122.665 122.820 0.098 0.000 1.898 1040 A HA -0.040 4.332 4.320 0.087 0.000 0.216 1040 A C 1.961 179.593 177.584 0.079 0.000 1.181 1040 A CA 2.560 54.638 52.037 0.068 0.000 0.620 1040 A CB -1.313 17.720 19.000 0.055 0.000 0.819 1040 A HN 0.613 nan 8.150 nan 0.000 0.442 1041 T N -0.060 114.548 114.554 0.091 0.000 2.665 1041 T HA -0.179 4.223 4.350 0.087 0.000 0.268 1041 T C 1.729 176.485 174.700 0.094 0.000 1.035 1041 T CA 1.829 63.953 62.100 0.039 0.000 1.151 1041 T CB -0.419 68.373 68.868 -0.128 0.000 0.862 1041 T HN 0.545 nan 8.240 nan 0.000 0.438 1042 D N 0.429 120.937 120.400 0.181 0.000 2.144 1042 D HA -0.048 4.644 4.640 0.087 0.000 0.200 1042 D C 2.289 178.678 176.300 0.148 0.000 0.978 1042 D CA 0.807 54.929 54.000 0.203 0.000 0.833 1042 D CB -0.184 40.710 40.800 0.158 0.000 0.961 1042 D HN 0.250 nan 8.370 nan 0.000 0.470 1043 R N -0.465 120.092 120.500 0.095 0.000 2.096 1043 R HA -0.118 4.274 4.340 0.087 0.000 0.235 1043 R C 2.346 178.721 176.300 0.124 0.000 1.127 1043 R CA 1.542 57.682 56.100 0.067 0.000 0.968 1043 R CB -0.437 29.863 30.300 -0.000 0.000 0.861 1043 R HN 0.242 nan 8.270 nan 0.000 0.440 1044 c N -0.443 118.238 118.600 0.135 0.000 2.398 1044 c HA -0.183 4.439 4.570 0.087 0.000 0.276 1044 c C 2.876 177.060 174.090 0.157 0.000 1.222 1044 c CA 0.612 57.056 56.329 0.192 0.000 1.746 1044 c CB -1.076 41.574 42.510 0.234 0.000 2.039 1044 c HN 0.680 nan 8.230 nan 0.000 0.470 1045 c N -0.351 118.349 118.600 0.167 0.000 2.440 1045 c HA -0.088 4.534 4.570 0.087 0.000 0.278 1045 c C 2.415 176.465 174.090 -0.067 0.000 1.295 1045 c CA 0.761 57.055 56.329 -0.058 0.000 1.738 1045 c CB -1.661 40.930 42.510 0.135 0.000 1.987 1045 c HN 0.680 nan 8.230 nan 0.000 0.492 1046 F N 1.576 121.479 119.950 -0.078 0.000 2.075 1046 F HA -0.180 4.399 4.527 0.086 0.000 0.297 1046 F C 2.310 178.040 175.800 -0.116 0.000 1.113 1046 F CA 1.947 59.899 58.000 -0.080 0.000 1.218 1046 F CB -0.350 38.625 39.000 -0.041 0.000 0.984 1046 F HN -0.001 nan 8.300 nan 0.000 0.472 1047 V N 0.496 120.544 119.914 0.223 0.000 2.332 1047 V HA -0.372 3.801 4.120 0.087 0.000 0.248 1047 V C 2.513 178.546 176.094 -0.102 0.000 1.055 1047 V CA 2.396 64.753 62.300 0.096 0.000 1.038 1047 V CB -1.104 30.780 31.823 0.101 0.000 0.651 1047 V HN 0.560 nan 8.190 nan 0.000 0.450 1048 H N 0.583 119.427 119.070 -0.376 0.000 2.321 1048 H HA -0.152 4.453 4.556 0.083 0.000 0.300 1048 H C 2.409 177.323 175.328 -0.690 0.000 1.087 1048 H CA 1.962 57.619 56.048 -0.651 0.000 1.319 1048 H CB 0.176 29.146 29.762 -1.321 0.000 1.379 1048 H HN 0.380 nan 8.280 nan 0.000 0.501 1049 K N -0.163 119.862 120.400 -0.624 0.000 2.097 1049 K HA -0.101 4.271 4.320 0.087 0.000 0.206 1049 K C 2.553 178.926 176.600 -0.379 0.000 1.049 1049 K CA 1.253 57.223 56.287 -0.528 0.000 0.933 1049 K CB -0.025 32.266 32.500 -0.350 0.000 0.717 1049 K HN 0.279 nan 8.250 nan 0.000 0.442 1050 c N 0.174 118.557 118.600 -0.361 0.000 2.425 1050 c HA -0.159 4.463 4.570 0.087 0.000 0.277 1050 c C 2.955 176.947 174.090 -0.162 0.000 1.280 1050 c CA 0.263 56.447 56.329 -0.242 0.000 1.744 1050 c CB -0.854 41.546 42.510 -0.184 0.000 1.989 1050 c HN 0.672 nan 8.230 nan 0.000 0.491 1051 c N -0.101 118.378 118.600 -0.203 0.000 2.429 1051 c HA -0.140 4.482 4.570 0.087 0.000 0.277 1051 c C 2.568 176.634 174.090 -0.039 0.000 1.262 1051 c CA 0.925 57.176 56.329 -0.130 0.000 1.733 1051 c CB -1.530 40.881 42.510 -0.165 0.000 2.010 1051 c HN 0.664 nan 8.230 nan 0.000 0.483 1052 Y N 1.612 121.756 120.300 -0.260 0.000 2.483 1052 Y HA 0.058 4.655 4.550 0.079 0.000 0.291 1052 Y C 1.740 177.551 175.900 -0.149 0.000 1.143 1052 Y CA 0.516 58.484 58.100 -0.221 0.000 1.289 1052 Y CB -0.938 37.352 38.460 -0.282 0.000 0.983 1052 Y HN 0.500 nan 8.280 nan 0.000 0.556 1058 L N 3.910 125.116 121.223 -0.029 0.000 2.404 1058 L HA 0.234 4.626 4.340 0.087 0.000 0.277 1058 L C 1.181 178.022 176.870 -0.049 0.000 1.184 1058 L CA -0.052 54.758 54.840 -0.050 0.000 1.013 1058 L CB 0.574 42.574 42.059 -0.098 0.000 1.318 1058 L HN 0.344 nan 8.230 nan 0.000 0.435 1059 T N -3.886 110.648 114.554 -0.034 0.000 3.067 1059 T HA 0.005 4.407 4.350 0.087 0.000 0.257 1059 T C 0.828 175.513 174.700 -0.026 0.000 1.105 1059 T CA 0.308 62.391 62.100 -0.028 0.000 1.104 1059 T CB 0.151 69.007 68.868 -0.020 0.000 0.925 1059 T HN 0.369 nan 8.240 nan 0.000 0.498 1060 D N 1.100 121.485 120.400 -0.025 0.000 2.501 1060 D HA 0.314 5.006 4.640 0.087 0.000 0.224 1060 D C 0.581 176.870 176.300 -0.019 0.000 1.202 1060 D CA -0.117 53.872 54.000 -0.018 0.000 0.829 1060 D CB 0.523 41.316 40.800 -0.011 0.000 1.023 1060 D HN 0.640 nan 8.370 nan 0.000 0.499 1068 S N 3.246 118.787 115.700 -0.266 0.000 2.442 1068 S HA -0.177 4.345 4.470 0.087 0.000 0.236 1068 S C 1.626 176.098 174.600 -0.214 0.000 1.007 1068 S CA 1.090 59.019 58.200 -0.452 0.000 0.965 1068 S CB 0.239 62.689 63.200 -1.250 0.000 0.773 1068 S HN 0.520 nan 8.310 nan 0.000 0.504 1069 K N 1.138 121.463 120.400 -0.125 0.000 2.098 1069 K HA 0.108 4.480 4.320 0.087 0.000 0.203 1069 K C 1.932 178.516 176.600 -0.026 0.000 1.051 1069 K CA 0.787 57.042 56.287 -0.053 0.000 0.957 1069 K CB 0.020 32.495 32.500 -0.041 0.000 0.738 1069 K HN 0.340 nan 8.250 nan 0.000 0.447 1070 K N -0.154 120.245 120.400 -0.003 0.000 2.350 1070 K HA 0.076 4.448 4.320 0.087 0.000 0.196 1070 K C -0.383 176.262 176.600 0.075 0.000 1.084 1070 K CA 0.006 56.319 56.287 0.045 0.000 0.967 1070 K CB 0.484 33.004 32.500 0.034 0.000 0.950 1070 K HN 0.044 nan 8.250 nan 0.000 0.512 1071 D N 2.161 122.596 120.400 0.058 0.000 2.312 1071 D HA 0.095 4.787 4.640 0.087 0.000 0.252 1071 D C 0.037 176.405 176.300 0.114 0.000 1.150 1071 D CA 0.074 54.122 54.000 0.080 0.000 0.870 1071 D CB 0.817 41.658 40.800 0.068 0.000 1.153 1071 D HN -0.145 nan 8.370 nan 0.000 0.457 1072 R N 1.909 122.463 120.500 0.091 0.000 2.531 1072 R HA 0.406 4.799 4.340 0.087 0.000 0.273 1072 R C -0.186 176.185 176.300 0.118 0.000 1.070 1072 R CA -0.449 55.675 56.100 0.041 0.000 1.112 1072 R CB 0.250 30.565 30.300 0.025 0.000 1.049 1072 R HN 0.536 nan 8.270 nan 0.000 0.508 1073 Y N -3.228 117.148 120.300 0.126 0.000 2.625 1073 Y HA 0.516 5.118 4.550 0.086 0.000 0.338 1073 Y C -0.571 175.427 175.900 0.164 0.000 1.123 1073 Y CA -1.313 56.862 58.100 0.125 0.000 1.046 1073 Y CB 1.151 39.683 38.460 0.121 0.000 1.299 1073 Y HN 0.439 nan 8.280 nan 0.000 0.464 1074 S N 1.782 117.727 115.700 0.409 0.000 2.480 1074 S HA 0.709 5.231 4.470 0.087 0.000 0.286 1074 S C -1.282 173.597 174.600 0.464 0.000 1.180 1074 S CA -0.279 58.098 58.200 0.296 0.000 1.075 1074 S CB -0.198 63.108 63.200 0.177 0.000 0.996 1074 S HN 0.897 nan 8.310 nan 0.000 0.487 1075 Y N 2.021 122.463 120.300 0.237 0.000 2.670 1075 Y HA 0.742 5.344 4.550 0.086 0.000 0.334 1075 Y C -1.494 174.513 175.900 0.179 0.000 1.185 1075 Y CA -1.254 56.983 58.100 0.228 0.000 1.053 1075 Y CB 0.923 39.571 38.460 0.312 0.000 1.298 1075 Y HN 0.319 nan 8.280 nan 0.000 0.459 1076 K N 1.928 122.403 120.400 0.125 0.000 2.316 1076 K HA 0.179 4.552 4.320 0.087 0.000 0.251 1076 K C -1.890 174.892 176.600 0.304 0.000 0.934 1076 K CA -0.348 55.962 56.287 0.038 0.000 0.802 1076 K CB 2.523 35.063 32.500 0.067 0.000 1.171 1076 K HN 1.012 nan 8.250 nan 0.000 0.426 1077 W N 4.457 125.776 121.300 0.031 0.000 2.278 1077 W HA 0.366 5.084 4.660 0.096 0.000 0.317 1077 W C -0.941 175.612 176.519 0.056 0.000 1.030 1077 W CA -0.525 56.894 57.345 0.123 0.000 1.334 1077 W CB 0.699 30.245 29.460 0.143 0.000 1.215 1077 W HN 0.500 nan 8.180 nan 0.000 0.405 1078 K N 6.157 126.375 120.400 -0.304 0.000 2.553 1078 K HA 0.137 4.509 4.320 0.087 0.000 0.250 1078 K C -0.021 176.342 176.600 -0.394 0.000 0.953 1078 K CA -0.464 55.643 56.287 -0.301 0.000 0.800 1078 K CB 0.701 33.132 32.500 -0.114 0.000 1.243 1078 K HN 0.550 nan 8.250 nan 0.000 0.435 1079 N N 4.229 122.700 118.700 -0.383 0.000 2.727 1079 N HA -0.184 4.608 4.740 0.087 0.000 0.249 1079 N C -0.991 174.272 175.510 -0.412 0.000 1.048 1079 N CA 1.238 54.100 53.050 -0.313 0.000 0.714 1079 N CB -0.594 37.782 38.487 -0.185 0.000 0.959 1079 N HN 0.849 nan 8.380 nan 0.000 0.544 1080 K N -4.345 115.595 120.400 -0.767 0.000 3.209 1080 K HA -0.202 4.170 4.320 0.087 0.000 0.289 1080 K C 0.149 176.401 176.600 -0.580 0.000 1.191 1080 K CA 1.374 57.160 56.287 -0.836 0.000 0.851 1080 K CB -2.020 30.302 32.500 -0.297 0.000 1.242 1080 K HN 0.706 nan 8.250 nan 0.000 0.480 1081 A N 0.405 122.901 122.820 -0.541 0.000 2.374 1081 A HA 0.787 5.159 4.320 0.087 0.000 0.317 1081 A C 0.003 177.666 177.584 0.131 0.000 1.094 1081 A CA -0.776 51.200 52.037 -0.103 0.000 0.765 1081 A CB 1.121 20.082 19.000 -0.065 0.000 1.268 1081 A HN 0.180 nan 8.150 nan 0.000 0.438 1082 I N 1.945 122.704 120.570 0.315 0.000 2.325 1082 I HA 0.351 4.573 4.170 0.087 0.000 0.291 1082 I C -0.793 175.474 176.117 0.250 0.000 1.019 1082 I CA -0.475 61.061 61.300 0.393 0.000 1.302 1082 I CB 1.543 39.711 38.000 0.280 0.000 1.401 1082 I HN 0.269 nan 8.210 nan 0.000 0.485 1083 V N 6.252 126.342 119.914 0.293 0.000 2.349 1083 V HA 0.244 4.416 4.120 0.087 0.000 0.284 1083 V C 0.258 176.500 176.094 0.246 0.000 1.014 1083 V CA -0.694 61.723 62.300 0.196 0.000 0.826 1083 V CB 1.123 33.025 31.823 0.132 0.000 1.009 1083 V HN 0.869 nan 8.190 nan 0.000 0.431 1087 K N 1.471 121.921 120.400 0.083 0.000 2.180 1087 K HA 0.289 4.661 4.320 0.087 0.000 0.250 1087 K C -0.399 176.242 176.600 0.067 0.000 1.135 1087 K CA -0.028 56.296 56.287 0.061 0.000 1.037 1087 K CB 0.008 32.537 32.500 0.048 0.000 1.624 1087 K HN 0.348 nan 8.250 nan 0.000 0.382 1088 N N 0.880 119.619 118.700 0.065 0.000 2.443 1088 N HA 0.149 4.942 4.740 0.087 0.000 0.293 1088 N C -0.505 175.030 175.510 0.043 0.000 1.159 1088 N CA -0.863 52.229 53.050 0.069 0.000 0.904 1088 N CB 1.029 39.558 38.487 0.070 0.000 1.214 1088 N HN 0.147 nan 8.380 nan 0.000 0.513 1089 Q N 0.788 120.614 119.800 0.044 0.000 2.454 1089 Q HA 0.091 4.484 4.340 0.087 0.000 0.247 1089 Q C -1.543 174.466 176.000 0.015 0.000 1.028 1089 Q CA -1.211 54.609 55.803 0.028 0.000 0.910 1089 Q CB 0.160 28.916 28.738 0.031 0.000 1.276 1089 Q HN 0.432 nan 8.270 nan 0.000 0.489 1090 P HA -0.147 nan 4.420 nan 0.000 0.215 1090 P C 1.362 178.655 177.300 -0.011 0.000 1.157 1090 P CA 1.246 64.345 63.100 -0.002 0.000 0.868 1090 P CB 0.040 31.740 31.700 -0.000 0.000 0.788 1091 c N -1.805 116.790 118.600 -0.009 0.000 2.440 1091 c HA -0.080 4.542 4.570 0.087 0.000 0.278 1091 c C 2.446 176.518 174.090 -0.029 0.000 1.295 1091 c CA 0.931 57.249 56.329 -0.019 0.000 1.738 1091 c CB -1.850 40.651 42.510 -0.015 0.000 1.987 1091 c HN 0.094 nan 8.230 nan 0.000 0.492 1092 M N 0.330 119.923 119.600 -0.011 0.000 2.229 1092 M HA -0.086 4.446 4.480 0.087 0.000 0.264 1092 M C 2.078 178.301 176.300 -0.127 0.000 1.063 1092 M CA 1.574 56.867 55.300 -0.011 0.000 1.114 1092 M CB -0.710 31.940 32.600 0.084 0.000 1.387 1092 M HN 0.385 nan 8.290 nan 0.000 0.420 1093 Q N 0.496 120.246 119.800 -0.084 0.000 2.079 1093 Q HA -0.146 4.246 4.340 0.087 0.000 0.200 1093 Q C 1.767 177.694 176.000 -0.123 0.000 0.974 1093 Q CA 1.709 57.446 55.803 -0.110 0.000 0.840 1093 Q CB -0.047 28.666 28.738 -0.042 0.000 0.898 1093 Q HN 0.569 nan 8.270 nan 0.000 0.430 1094 E N -0.256 119.898 120.200 -0.077 0.000 2.058 1094 E HA -0.243 4.159 4.350 0.087 0.000 0.194 1094 E C 1.933 178.500 176.600 -0.056 0.000 0.997 1094 E CA 1.430 57.800 56.400 -0.050 0.000 0.801 1094 E CB -0.251 29.432 29.700 -0.027 0.000 0.746 1094 E HN 0.452 nan 8.360 nan 0.000 0.450 1095 M N 0.587 120.131 119.600 -0.093 0.000 2.086 1095 M HA -0.204 4.328 4.480 0.087 0.000 0.261 1095 M C 2.542 178.745 176.300 -0.163 0.000 1.067 1095 M CA 1.445 56.711 55.300 -0.058 0.000 1.116 1095 M CB -0.297 32.261 32.600 -0.071 0.000 1.348 1095 M HN 0.332 nan 8.290 nan 0.000 0.407 1096 c N 1.258 119.498 118.600 -0.599 0.000 2.413 1096 c HA -0.158 4.465 4.570 0.087 0.000 0.276 1096 c C 2.540 176.504 174.090 -0.210 0.000 1.236 1096 c CA 1.445 57.331 56.329 -0.740 0.000 1.735 1096 c CB -1.084 40.912 42.510 -0.856 0.000 2.031 1096 c HN 0.570 nan 8.230 nan 0.000 0.474 1097 E N -0.309 119.817 120.200 -0.124 0.000 2.150 1097 E HA -0.137 4.265 4.350 0.087 0.000 0.193 1097 E C 2.264 178.879 176.600 0.026 0.000 0.985 1097 E CA 1.363 57.744 56.400 -0.032 0.000 0.814 1097 E CB -0.604 29.082 29.700 -0.022 0.000 0.752 1097 E HN 0.766 nan 8.360 nan 0.000 0.466 1098 c N 1.410 120.044 118.600 0.056 0.000 2.432 1098 c HA -0.128 4.494 4.570 0.087 0.000 0.277 1098 c C 2.270 176.502 174.090 0.237 0.000 1.249 1098 c CA 0.655 57.051 56.329 0.111 0.000 1.725 1098 c CB -0.740 41.829 42.510 0.099 0.000 2.028 1098 c HN 0.394 nan 8.230 nan 0.000 0.477 1099 D N 0.564 121.122 120.400 0.264 0.000 2.117 1099 D HA -0.129 4.563 4.640 0.087 0.000 0.197 1099 D C 2.134 178.501 176.300 0.111 0.000 0.987 1099 D CA 1.115 55.283 54.000 0.281 0.000 0.829 1099 D CB -0.505 40.487 40.800 0.320 0.000 0.961 1099 D HN 0.551 nan 8.370 nan 0.000 0.460 1100 K N 0.831 121.258 120.400 0.044 0.000 2.009 1100 K HA -0.148 4.224 4.320 0.087 0.000 0.210 1100 K C 2.029 178.643 176.600 0.025 0.000 1.049 1100 K CA 1.561 57.850 56.287 0.002 0.000 0.929 1100 K CB -0.122 32.382 32.500 0.008 0.000 0.714 1100 K HN 0.026 nan 8.250 nan 0.000 0.440 1101 A N 0.760 123.617 122.820 0.062 0.000 1.933 1101 A HA -0.167 4.205 4.320 0.087 0.000 0.218 1101 A C 2.015 179.653 177.584 0.091 0.000 1.175 1101 A CA 1.405 53.482 52.037 0.067 0.000 0.628 1101 A CB -0.836 18.207 19.000 0.072 0.000 0.814 1101 A HN 0.564 nan 8.150 nan 0.000 0.444 1102 F N 1.165 121.058 119.950 -0.095 0.000 2.102 1102 F HA -0.044 4.526 4.527 0.072 0.000 0.298 1102 F C 2.502 178.158 175.800 -0.240 0.000 1.105 1102 F CA 0.912 58.789 58.000 -0.205 0.000 1.239 1102 F CB -0.883 37.852 39.000 -0.441 0.000 0.991 1102 F HN 0.248 nan 8.300 nan 0.000 0.474 1103 A N 0.762 123.378 122.820 -0.341 0.000 1.902 1103 A HA -0.156 4.216 4.320 0.087 0.000 0.217 1103 A C 2.381 179.795 177.584 -0.284 0.000 1.181 1103 A CA 1.988 53.755 52.037 -0.450 0.000 0.623 1103 A CB -1.260 17.553 19.000 -0.312 0.000 0.818 1103 A HN 0.483 nan 8.150 nan 0.000 0.443 1104 I N -0.988 119.501 120.570 -0.135 0.000 2.179 1104 I HA -0.314 3.909 4.170 0.087 0.000 0.242 1104 I C 2.690 178.758 176.117 -0.081 0.000 1.088 1104 I CA 1.298 62.557 61.300 -0.068 0.000 1.357 1104 I CB -0.490 37.505 38.000 -0.008 0.000 1.051 1104 I HN 0.546 nan 8.210 nan 0.000 0.409 1105 c N 1.210 119.767 118.600 -0.071 0.000 2.413 1105 c HA -0.168 4.454 4.570 0.087 0.000 0.276 1105 c C 2.787 176.814 174.090 -0.104 0.000 1.236 1105 c CA 0.980 57.284 56.329 -0.043 0.000 1.735 1105 c CB -1.028 41.505 42.510 0.038 0.000 2.031 1105 c HN 0.404 nan 8.230 nan 0.000 0.474 1106 L N 0.409 121.478 121.223 -0.257 0.000 2.046 1106 L HA -0.150 4.242 4.340 0.087 0.000 0.208 1106 L C 2.981 179.752 176.870 -0.165 0.000 1.077 1106 L CA 1.990 56.637 54.840 -0.322 0.000 0.747 1106 L CB -0.898 40.712 42.059 -0.748 0.000 0.896 1106 L HN 0.411 nan 8.230 nan 0.000 0.432 1107 R N 0.757 121.160 120.500 -0.162 0.000 2.073 1107 R HA -0.253 4.139 4.340 0.087 0.000 0.234 1107 R C 2.179 178.452 176.300 -0.045 0.000 1.134 1107 R CA 2.036 58.081 56.100 -0.092 0.000 0.952 1107 R CB -0.156 30.095 30.300 -0.081 0.000 0.850 1107 R HN 0.286 nan 8.270 nan 0.000 0.433 1108 E N 0.473 120.650 120.200 -0.038 0.000 2.267 1108 E HA -0.149 4.253 4.350 0.087 0.000 0.197 1108 E C 0.569 177.170 176.600 0.001 0.000 0.998 1108 E CA 1.428 57.820 56.400 -0.014 0.000 0.830 1108 E CB 0.020 29.715 29.700 -0.009 0.000 0.751 1108 E HN 0.355 nan 8.360 nan 0.000 0.491 1109 N N -0.142 118.561 118.700 0.005 0.000 2.234 1109 N HA 0.097 4.889 4.740 0.087 0.000 0.227 1109 N C 0.828 176.380 175.510 0.070 0.000 1.151 1109 N CA -0.038 53.033 53.050 0.035 0.000 0.865 1109 N CB 0.418 38.929 38.487 0.039 0.000 1.066 1109 N HN 0.239 nan 8.380 nan 0.000 0.515 1110 L N 1.013 122.267 121.223 0.052 0.000 2.127 1110 L HA -0.190 4.202 4.340 0.087 0.000 0.211 1110 L C 2.104 179.023 176.870 0.081 0.000 1.089 1110 L CA 1.266 56.148 54.840 0.070 0.000 0.757 1110 L CB -0.261 41.800 42.059 0.004 0.000 0.899 1110 L HN 0.156 nan 8.230 nan 0.000 0.434 1111 D N -0.988 119.443 120.400 0.052 0.000 2.371 1111 D HA -0.152 4.541 4.640 0.087 0.000 0.221 1111 D C 1.445 177.781 176.300 0.060 0.000 0.986 1111 D CA 1.492 55.519 54.000 0.045 0.000 0.899 1111 D CB -0.189 40.625 40.800 0.023 0.000 0.902 1111 D HN 0.390 nan 8.370 nan 0.000 0.530 1112 T N -4.103 110.502 114.554 0.084 0.000 3.132 1112 T HA 0.101 4.503 4.350 0.087 0.000 0.274 1112 T C 0.269 175.042 174.700 0.122 0.000 1.011 1112 T CA -0.846 61.302 62.100 0.080 0.000 0.899 1112 T CB -1.034 67.874 68.868 0.066 0.000 1.089 1112 T HN 0.070 nan 8.240 nan 0.000 0.543 1113 Y N 3.198 123.524 120.300 0.044 0.000 2.721 1113 Y HA 0.217 4.812 4.550 0.075 0.000 0.329 1113 Y C 0.312 176.256 175.900 0.073 0.000 1.211 1113 Y CA -0.480 57.668 58.100 0.080 0.000 1.512 1113 Y CB 0.080 38.546 38.460 0.009 0.000 1.249 1113 Y HN 0.343 nan 8.280 nan 0.000 0.549 1114 N N 5.768 124.343 118.700 -0.209 0.000 2.469 1114 N HA 0.121 4.913 4.740 0.087 0.000 0.253 1114 N C 0.826 176.131 175.510 -0.341 0.000 0.970 1114 N CA -0.528 52.323 53.050 -0.331 0.000 0.940 1114 N CB 0.726 38.752 38.487 -0.769 0.000 1.128 1114 N HN 0.800 nan 8.380 nan 0.000 0.503 1115 K N 1.656 121.992 120.400 -0.107 0.000 2.152 1115 K HA -0.107 4.265 4.320 0.087 0.000 0.206 1115 K C 1.138 177.648 176.600 -0.149 0.000 1.048 1115 K CA 1.365 57.636 56.287 -0.027 0.000 0.933 1115 K CB 0.110 32.628 32.500 0.030 0.000 0.721 1115 K HN 0.478 nan 8.250 nan 0.000 0.447 1116 S N 0.352 115.919 115.700 -0.222 0.000 2.442 1116 S HA -0.077 4.445 4.470 0.087 0.000 0.236 1116 S C 1.179 175.764 174.600 -0.025 0.000 1.007 1116 S CA 0.781 58.895 58.200 -0.145 0.000 0.965 1116 S CB -0.174 62.921 63.200 -0.175 0.000 0.773 1116 S HN 0.254 nan 8.310 nan 0.000 0.504 1117 F N 1.435 121.161 119.950 -0.374 0.000 2.789 1117 F HA 0.322 4.897 4.527 0.081 0.000 0.300 1117 F C 2.050 177.388 175.800 -0.771 0.000 1.132 1117 F CA -0.789 56.819 58.000 -0.654 0.000 1.404 1117 F CB -0.752 37.567 39.000 -1.135 0.000 1.114 1117 F HN 0.124 nan 8.300 nan 0.000 0.584 1118 R N 0.117 120.393 120.500 -0.373 0.000 2.083 1118 R HA -0.187 4.205 4.340 0.087 0.000 0.237 1118 R C -0.268 175.890 176.300 -0.237 0.000 1.137 1118 R CA 1.543 57.469 56.100 -0.288 0.000 0.951 1118 R CB -0.228 29.818 30.300 -0.424 0.000 0.851 1118 R HN 0.114 nan 8.270 nan 0.000 0.434 1119 Y N 0.162 120.506 120.300 0.072 0.000 2.712 1119 Y HA 0.288 4.869 4.550 0.052 0.000 0.328 1119 Y C -0.833 175.115 175.900 0.080 0.000 0.995 1119 Y CA -1.158 56.989 58.100 0.078 0.000 1.283 1119 Y CB 0.558 39.053 38.460 0.057 0.000 1.092 1119 Y HN 0.102 nan 8.280 nan 0.000 0.519 1120 H N 2.076 121.200 119.070 0.089 0.000 2.472 1120 H HA 0.494 5.097 4.556 0.079 0.000 0.338 1120 H C -0.646 174.693 175.328 0.018 0.000 1.133 1120 H CA -0.893 55.159 56.048 0.007 0.000 1.216 1120 H CB 1.159 30.859 29.762 -0.104 0.000 1.497 1120 H HN 0.610 nan 8.280 nan 0.000 0.500 1121 L N 6.095 126.937 121.223 -0.636 0.000 2.505 1121 L HA 0.041 4.433 4.340 0.087 0.000 0.279 1121 L C 1.441 178.126 176.870 -0.308 0.000 1.211 1121 L CA 0.088 54.696 54.840 -0.388 0.000 1.059 1121 L CB 0.020 41.879 42.059 -0.334 0.000 1.340 1121 L HN 0.719 nan 8.230 nan 0.000 0.447 1122 K N 2.211 122.573 120.400 -0.063 0.000 2.152 1122 K HA -0.138 4.234 4.320 0.087 0.000 0.206 1122 K C -0.560 176.051 176.600 0.018 0.000 1.048 1122 K CA 1.197 57.517 56.287 0.054 0.000 0.933 1122 K CB -0.590 31.956 32.500 0.077 0.000 0.721 1122 K HN 0.463 nan 8.250 nan 0.000 0.447 1123 P HA -0.133 nan 4.420 nan 0.000 0.222 1123 P C 1.110 178.402 177.300 -0.012 0.000 1.147 1123 P CA 1.227 64.321 63.100 -0.009 0.000 0.790 1123 P CB 0.042 31.731 31.700 -0.017 0.000 0.780 1124 S N -2.618 113.061 115.700 -0.035 0.000 2.561 1124 S HA -0.031 4.491 4.470 0.087 0.000 0.225 1124 S C 1.050 175.664 174.600 0.022 0.000 0.977 1124 S CA -0.075 58.111 58.200 -0.024 0.000 0.926 1124 S CB -1.396 61.764 63.200 -0.067 0.000 0.769 1124 S HN 0.044 nan 8.310 nan 0.000 0.533 1129 K N 1.422 121.840 120.400 0.030 0.000 2.451 1129 K HA 0.050 4.422 4.320 0.087 0.000 0.280 1129 K C -0.069 176.561 176.600 0.051 0.000 1.020 1129 K CA 0.440 56.752 56.287 0.041 0.000 1.008 1129 K CB 0.580 33.097 32.500 0.029 0.000 0.917 1129 K HN 0.564 nan 8.250 nan 0.000 0.478 1130 T N 1.994 116.602 114.554 0.090 0.000 2.918 1130 T HA 0.055 4.458 4.350 0.087 0.000 0.302 1130 T C 0.733 175.478 174.700 0.075 0.000 1.045 1130 T CA -0.254 61.910 62.100 0.106 0.000 1.114 1130 T CB 0.727 69.760 68.868 0.276 0.000 0.965 1130 T HN 0.615 nan 8.240 nan 0.000 0.540 1131 S N 2.674 118.401 115.700 0.045 0.000 2.556 1131 S HA 0.154 4.676 4.470 0.087 0.000 0.216 1131 S C 0.444 175.070 174.600 0.045 0.000 0.970 1131 S CA -0.288 57.933 58.200 0.034 0.000 0.912 1131 S CB 0.041 63.248 63.200 0.012 0.000 0.790 1131 S HN 0.793 nan 8.310 nan 0.000 0.504 1132 E N 2.854 123.100 120.200 0.077 0.000 2.167 1132 E HA 0.150 4.552 4.350 0.087 0.000 0.284 1132 E C -0.027 176.665 176.600 0.153 0.000 1.016 1132 E CA -0.612 55.846 56.400 0.096 0.000 0.817 1132 E CB 0.536 30.270 29.700 0.058 0.000 1.080 1132 E HN 0.409 nan 8.360 nan 0.000 0.397 1133 Q N 2.506 122.363 119.800 0.094 0.000 2.394 1133 Q HA 0.203 4.595 4.340 0.087 0.000 0.248 1133 Q C -0.377 175.681 176.000 0.097 0.000 0.992 1133 Q CA -0.725 55.123 55.803 0.075 0.000 0.888 1133 Q CB 0.910 29.672 28.738 0.040 0.000 1.257 1133 Q HN 0.473 nan 8.270 nan 0.000 0.462 1134 c N 0.000 118.633 118.600 0.055 0.000 2.653 1134 c HA 0.000 4.622 4.570 0.087 0.000 0.325 1134 c CA 0.000 56.354 56.329 0.042 0.000 1.963 1134 c CB 0.000 42.487 42.510 -0.039 0.000 2.134 1134 c HN 0.000 nan 8.230 nan 0.000 0.568