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 1g69_1_B DATA FIRST_RESID 1008 DATA SEQUENCE HHHGIRMTRI SREMMKELLS VYFIMGSNNT KADPVTVVQK ALKGGATLYQ DATA SEQUENCE FREKGGDALT GEARIKFAEK AQAACREAGV PFIVNDDVEL ALNLKADGIH DATA SEQUENCE IGQEDANAKE VRAAIGDMIL GVAAHTMSEV KQAEEDGADY VGLGPIYPTE DATA SEQUENCE TKKDTRAVQG VSLIEAVRRQ GISIPIVGIG GITIDNAAPV IQAGADGVSM DATA SEQUENCE ISAISQAEDP ESAARKFREE IQTYKTGR 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 1008 H HA 0.000 nan 4.556 nan 0.000 0.296 1008 H C 0.000 175.030 175.328 -0.496 0.000 0.993 1008 H CA 0.000 55.864 56.048 -0.306 0.000 1.023 1008 H CB 0.000 29.575 29.762 -0.312 0.000 1.292 1009 H N 0.579 119.487 119.070 -0.270 0.000 2.856 1009 H HA 0.376 4.932 4.556 0.000 0.000 0.355 1009 H C -0.862 174.237 175.328 -0.381 0.000 1.079 1009 H CA -0.536 55.337 56.048 -0.293 0.000 1.240 1009 H CB 1.082 30.746 29.762 -0.164 0.000 1.701 1009 H HN 0.326 nan 8.280 nan 0.000 0.527 1010 H N 2.337 121.473 119.070 0.110 0.000 2.691 1010 H HA 0.252 4.808 4.556 0.000 0.000 0.281 1010 H C 0.846 176.206 175.328 0.052 0.000 1.121 1010 H CA -0.329 55.759 56.048 0.066 0.000 1.254 1010 H CB 1.048 30.842 29.762 0.053 0.000 1.390 1010 H HN 0.789 nan 8.280 nan 0.000 0.491 1011 G N 1.954 110.809 108.800 0.091 0.000 2.508 1011 G HA2 0.249 4.210 3.960 0.000 0.000 0.278 1011 G HA3 0.249 4.210 3.960 0.000 0.000 0.278 1011 G C 0.124 175.054 174.900 0.050 0.000 1.389 1011 G CA -0.788 44.337 45.100 0.042 0.000 1.050 1011 G HN 0.618 nan 8.290 nan 0.000 0.522 1012 I N 0.050 120.634 120.570 0.023 0.000 2.618 1012 I HA 0.171 4.341 4.170 0.000 0.000 0.284 1012 I C 0.296 176.429 176.117 0.027 0.000 1.146 1012 I CA -0.354 60.960 61.300 0.024 0.000 1.425 1012 I CB 0.350 38.356 38.000 0.010 0.000 1.383 1012 I HN 0.305 nan 8.210 nan 0.000 0.562 1013 R N 7.702 128.221 120.500 0.031 0.000 2.297 1013 R HA 0.320 4.660 4.340 0.000 0.000 0.308 1013 R C 0.104 176.416 176.300 0.019 0.000 1.029 1013 R CA -0.719 55.398 56.100 0.029 0.000 0.929 1013 R CB 1.348 31.669 30.300 0.034 0.000 1.046 1013 R HN 0.668 nan 8.270 nan 0.000 0.461 1014 M N 0.492 120.101 119.600 0.016 0.000 2.333 1014 M HA 0.108 4.588 4.480 0.000 0.000 0.257 1014 M C 0.327 176.634 176.300 0.011 0.000 1.078 1014 M CA 0.421 55.727 55.300 0.011 0.000 1.005 1014 M CB 0.521 33.126 32.600 0.009 0.000 1.444 1014 M HN 0.539 nan 8.290 nan 0.000 0.496 1015 T N 0.342 114.904 114.554 0.014 0.000 2.853 1015 T HA 0.474 4.824 4.350 0.000 0.000 0.311 1015 T C -0.765 173.945 174.700 0.016 0.000 1.307 1015 T CA -0.635 61.473 62.100 0.013 0.000 1.019 1015 T CB 2.107 70.983 68.868 0.013 0.000 1.264 1015 T HN 0.167 nan 8.240 nan 0.000 0.497 1016 R N 1.774 122.282 120.500 0.014 0.000 2.643 1016 R HA 0.370 4.710 4.340 0.000 0.000 0.270 1016 R C 0.638 176.952 176.300 0.023 0.000 1.061 1016 R CA -0.356 55.754 56.100 0.017 0.000 1.107 1016 R CB 0.400 30.706 30.300 0.011 0.000 0.999 1016 R HN 0.613 nan 8.270 nan 0.000 0.460 1017 I N 1.831 122.419 120.570 0.029 0.000 2.815 1017 I HA -0.107 4.063 4.170 0.000 0.000 0.291 1017 I C 0.492 176.627 176.117 0.031 0.000 1.209 1017 I CA 0.436 61.757 61.300 0.035 0.000 1.431 1017 I CB 0.678 38.702 38.000 0.040 0.000 1.351 1017 I HN 0.742 nan 8.210 nan 0.000 0.585 1018 S N 6.867 122.585 115.700 0.030 0.000 2.585 1018 S HA 0.133 4.603 4.470 0.000 0.000 0.273 1018 S C 1.155 175.771 174.600 0.026 0.000 1.339 1018 S CA -0.424 57.791 58.200 0.025 0.000 1.028 1018 S CB 1.354 64.569 63.200 0.024 0.000 0.906 1018 S HN 0.871 nan 8.310 nan 0.000 0.528 1019 R N 1.002 121.516 120.500 0.024 0.000 2.091 1019 R HA -0.168 4.172 4.340 0.000 0.000 0.238 1019 R C 2.196 178.510 176.300 0.023 0.000 1.136 1019 R CA 1.921 58.037 56.100 0.026 0.000 0.959 1019 R CB -0.445 29.869 30.300 0.023 0.000 0.856 1019 R HN 0.953 nan 8.270 nan 0.000 0.437 1020 E N -0.282 119.930 120.200 0.020 0.000 2.077 1020 E HA -0.194 4.156 4.350 0.000 0.000 0.193 1020 E C 1.882 178.492 176.600 0.017 0.000 0.989 1020 E CA 1.307 57.718 56.400 0.018 0.000 0.800 1020 E CB 0.102 29.813 29.700 0.018 0.000 0.746 1020 E HN 0.271 nan 8.360 nan 0.000 0.452 1021 M N -0.166 119.447 119.600 0.020 0.000 2.175 1021 M HA -0.096 4.384 4.480 0.000 0.000 0.264 1021 M C 2.285 178.587 176.300 0.004 0.000 1.063 1021 M CA 1.118 56.431 55.300 0.022 0.000 1.119 1021 M CB -0.813 31.809 32.600 0.037 0.000 1.377 1021 M HN 0.259 nan 8.290 nan 0.000 0.415 1022 M N 0.862 120.465 119.600 0.004 0.000 2.117 1022 M HA -0.150 4.330 4.480 0.000 0.000 0.262 1022 M C 1.920 178.193 176.300 -0.046 0.000 1.065 1022 M CA 1.878 57.168 55.300 -0.017 0.000 1.114 1022 M CB -0.337 32.281 32.600 0.030 0.000 1.361 1022 M HN 0.089 nan 8.290 nan 0.000 0.408 1023 K N -0.324 120.067 120.400 -0.016 0.000 2.097 1023 K HA -0.168 4.152 4.320 0.000 0.000 0.206 1023 K C 1.864 178.447 176.600 -0.028 0.000 1.049 1023 K CA 1.753 58.029 56.287 -0.019 0.000 0.933 1023 K CB -0.252 32.252 32.500 0.005 0.000 0.717 1023 K HN 0.550 nan 8.250 nan 0.000 0.442 1024 E N 0.905 121.094 120.200 -0.019 0.000 2.072 1024 E HA -0.139 4.211 4.350 0.000 0.000 0.191 1024 E C 2.026 178.601 176.600 -0.041 0.000 0.985 1024 E CA 0.811 57.204 56.400 -0.012 0.000 0.801 1024 E CB -0.100 29.604 29.700 0.007 0.000 0.750 1024 E HN 0.229 nan 8.360 nan 0.000 0.452 1025 L N 0.760 121.936 121.223 -0.078 0.000 2.131 1025 L HA -0.164 4.176 4.340 0.000 0.000 0.210 1025 L C 2.258 178.992 176.870 -0.226 0.000 1.092 1025 L CA 0.760 55.511 54.840 -0.148 0.000 0.759 1025 L CB -0.275 41.662 42.059 -0.203 0.000 0.903 1025 L HN 0.175 nan 8.230 nan 0.000 0.435 1026 L N -1.358 119.735 121.223 -0.217 0.000 2.478 1026 L HA -0.073 4.267 4.340 0.000 0.000 0.223 1026 L C 2.494 179.315 176.870 -0.081 0.000 1.140 1026 L CA -0.046 54.660 54.840 -0.224 0.000 0.842 1026 L CB -0.408 41.532 42.059 -0.197 0.000 0.953 1026 L HN 0.173 nan 8.230 nan 0.000 0.452 1027 S N -0.035 115.638 115.700 -0.045 0.000 2.401 1027 S HA -0.182 4.288 4.470 0.000 0.000 0.236 1027 S C 0.963 175.576 174.600 0.023 0.000 1.058 1027 S CA 1.277 59.482 58.200 0.009 0.000 1.151 1027 S CB -0.174 63.041 63.200 0.024 0.000 1.049 1027 S HN 0.203 nan 8.310 nan 0.000 0.432 1028 V N 1.530 121.455 119.914 0.018 0.000 2.327 1028 V HA 0.282 4.402 4.120 0.000 0.000 0.272 1028 V C -1.276 174.858 176.094 0.067 0.000 1.019 1028 V CA -0.650 61.651 62.300 0.001 0.000 0.814 1028 V CB 0.924 32.757 31.823 0.017 0.000 1.040 1028 V HN 0.439 nan 8.190 nan 0.000 0.440 1029 Y N 5.973 126.210 120.300 -0.105 0.000 2.594 1029 Y HA 0.469 5.019 4.550 0.000 0.000 0.342 1029 Y C -0.501 175.389 175.900 -0.016 0.000 1.010 1029 Y CA -2.124 55.924 58.100 -0.086 0.000 1.270 1029 Y CB 0.664 39.019 38.460 -0.176 0.000 1.125 1029 Y HN 0.540 nan 8.280 nan 0.000 0.513 1030 F N 6.749 126.798 119.950 0.164 0.000 2.427 1030 F HA 0.494 5.021 4.527 0.000 0.000 0.352 1030 F C -0.747 175.057 175.800 0.006 0.000 1.100 1030 F CA -1.307 56.733 58.000 0.067 0.000 1.191 1030 F CB 0.341 39.446 39.000 0.174 0.000 1.128 1030 F HN 0.313 nan 8.300 nan 0.000 0.533 1031 I N 7.732 127.949 120.570 -0.589 0.000 2.465 1031 I HA 0.478 4.648 4.170 0.000 0.000 0.291 1031 I C -0.496 175.126 176.117 -0.825 0.000 1.014 1031 I CA -0.607 60.247 61.300 -0.743 0.000 1.093 1031 I CB 1.869 39.517 38.000 -0.585 0.000 1.267 1031 I HN 0.621 nan 8.210 nan 0.000 0.431 1032 M N 3.728 122.963 119.600 -0.609 0.000 2.490 1032 M HA 0.593 5.073 4.480 0.000 0.000 0.286 1032 M C -1.566 174.708 176.300 -0.042 0.000 1.185 1032 M CA -0.357 54.764 55.300 -0.297 0.000 0.912 1032 M CB 2.688 35.107 32.600 -0.302 0.000 1.744 1032 M HN 0.712 nan 8.290 nan 0.000 0.494 1033 G N 0.145 108.950 108.800 0.008 0.000 2.569 1033 G HA2 0.472 4.432 3.960 0.000 0.000 0.300 1033 G HA3 0.472 4.432 3.960 0.000 0.000 0.300 1033 G C 0.483 175.435 174.900 0.087 0.000 1.269 1033 G CA 0.002 45.143 45.100 0.068 0.000 0.959 1033 G HN 0.874 nan 8.290 nan 0.000 0.478 1034 S N 0.149 115.820 115.700 -0.048 0.000 2.400 1034 S HA -0.188 4.282 4.470 0.000 0.000 0.232 1034 S C 1.595 176.124 174.600 -0.118 0.000 1.025 1034 S CA 1.708 59.742 58.200 -0.276 0.000 0.993 1034 S CB -0.320 62.593 63.200 -0.478 0.000 0.808 1034 S HN 0.684 nan 8.310 nan 0.000 0.478 1035 N N 1.406 120.063 118.700 -0.071 0.000 2.370 1035 N HA 0.084 4.824 4.740 0.000 0.000 0.198 1035 N C 0.129 175.628 175.510 -0.019 0.000 1.156 1035 N CA 0.157 53.180 53.050 -0.044 0.000 0.839 1035 N CB -1.135 37.327 38.487 -0.041 0.000 0.989 1035 N HN 0.660 nan 8.380 nan 0.000 0.468 1036 N N -1.390 117.310 118.700 -0.001 0.000 2.205 1036 N HA 0.035 4.776 4.740 0.000 0.000 0.201 1036 N C -0.533 175.013 175.510 0.059 0.000 1.128 1036 N CA 0.021 53.087 53.050 0.026 0.000 0.867 1036 N CB 0.731 39.236 38.487 0.029 0.000 0.996 1036 N HN 0.112 nan 8.380 nan 0.000 0.503 1037 T N -1.010 113.571 114.554 0.046 0.000 2.868 1037 T HA 0.284 4.634 4.350 0.000 0.000 0.306 1037 T C -0.457 174.258 174.700 0.025 0.000 1.224 1037 T CA -0.592 61.542 62.100 0.057 0.000 1.012 1037 T CB 1.524 70.450 68.868 0.096 0.000 1.221 1037 T HN -0.148 nan 8.240 nan 0.000 0.499 1038 K N 1.016 121.433 120.400 0.027 0.000 2.354 1038 K HA 0.488 4.808 4.320 0.000 0.000 0.194 1038 K C 0.932 177.540 176.600 0.014 0.000 1.038 1038 K CA -0.179 56.116 56.287 0.013 0.000 1.052 1038 K CB 0.571 33.080 32.500 0.014 0.000 0.861 1038 K HN 0.580 nan 8.250 nan 0.000 0.535 1039 A N 1.614 124.450 122.820 0.027 0.000 2.275 1039 A HA 0.109 4.429 4.320 0.000 0.000 0.282 1039 A C -0.610 176.989 177.584 0.025 0.000 1.275 1039 A CA -0.389 51.666 52.037 0.029 0.000 0.842 1039 A CB 0.135 19.160 19.000 0.042 0.000 1.280 1039 A HN 0.171 nan 8.150 nan 0.000 0.508 1040 D N -0.596 119.822 120.400 0.030 0.000 2.358 1040 D HA 0.305 4.945 4.640 0.000 0.000 0.258 1040 D C -1.759 174.574 176.300 0.055 0.000 1.223 1040 D CA -1.212 52.805 54.000 0.028 0.000 0.886 1040 D CB 0.832 41.654 40.800 0.036 0.000 1.120 1040 D HN 0.059 nan 8.370 nan 0.000 0.482 1041 P HA -0.224 nan 4.420 nan 0.000 0.215 1041 P C 1.432 178.897 177.300 0.275 0.000 1.163 1041 P CA 0.719 63.864 63.100 0.074 0.000 0.894 1041 P CB 0.186 31.723 31.700 -0.272 0.000 0.791 1042 V N -0.701 119.390 119.914 0.296 0.000 2.343 1042 V HA -0.248 3.872 4.120 0.000 0.000 0.247 1042 V C 2.300 178.489 176.094 0.160 0.000 1.051 1042 V CA 2.561 65.035 62.300 0.290 0.000 1.036 1042 V CB -1.817 30.140 31.823 0.223 0.000 0.654 1042 V HN 0.213 nan 8.190 nan 0.000 0.451 1043 T N -0.024 114.602 114.554 0.120 0.000 2.746 1043 T HA -0.165 4.185 4.350 0.000 0.000 0.267 1043 T C 1.948 176.702 174.700 0.090 0.000 1.039 1043 T CA 1.620 63.770 62.100 0.083 0.000 1.142 1043 T CB -0.234 68.671 68.868 0.061 0.000 0.866 1043 T HN 0.298 nan 8.240 nan 0.000 0.444 1044 V N 1.182 121.172 119.914 0.127 0.000 2.343 1044 V HA -0.146 3.974 4.120 0.000 0.000 0.247 1044 V C 2.658 178.859 176.094 0.180 0.000 1.051 1044 V CA 1.282 63.668 62.300 0.145 0.000 1.036 1044 V CB -0.695 31.253 31.823 0.208 0.000 0.654 1044 V HN 0.319 nan 8.190 nan 0.000 0.451 1045 V N -0.317 119.734 119.914 0.229 0.000 2.295 1045 V HA -0.330 3.790 4.120 0.000 0.000 0.246 1045 V C 2.469 178.599 176.094 0.060 0.000 1.049 1045 V CA 2.138 64.542 62.300 0.174 0.000 1.024 1045 V CB -0.772 31.024 31.823 -0.044 0.000 0.648 1045 V HN 0.593 nan 8.190 nan 0.000 0.447 1046 Q N -0.213 119.612 119.800 0.042 0.000 2.096 1046 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 1046 Q C 2.337 178.349 176.000 0.020 0.000 0.982 1046 Q CA 1.626 57.441 55.803 0.022 0.000 0.850 1046 Q CB -0.245 28.508 28.738 0.025 0.000 0.901 1046 Q HN 0.604 nan 8.270 nan 0.000 0.422 1047 K N 0.351 120.764 120.400 0.020 0.000 2.057 1047 K HA -0.086 4.234 4.320 0.000 0.000 0.206 1047 K C 2.133 178.715 176.600 -0.031 0.000 1.050 1047 K CA 1.057 57.343 56.287 -0.001 0.000 0.935 1047 K CB -0.152 32.347 32.500 -0.001 0.000 0.715 1047 K HN 0.143 nan 8.250 nan 0.000 0.439 1048 A N 1.060 123.838 122.820 -0.070 0.000 1.902 1048 A HA -0.148 4.173 4.320 0.000 0.000 0.217 1048 A C 2.003 179.567 177.584 -0.033 0.000 1.181 1048 A CA 1.329 53.270 52.037 -0.160 0.000 0.623 1048 A CB -0.411 18.327 19.000 -0.437 0.000 0.818 1048 A HN 0.079 nan 8.150 nan 0.000 0.443 1049 L N -0.150 121.088 121.223 0.026 0.000 2.056 1049 L HA -0.090 4.250 4.340 0.000 0.000 0.207 1049 L C 2.392 179.283 176.870 0.035 0.000 1.078 1049 L CA 2.237 57.108 54.840 0.053 0.000 0.749 1049 L CB -0.690 41.401 42.059 0.053 0.000 0.901 1049 L HN 0.468 nan 8.230 nan 0.000 0.433 1050 K N -0.399 120.014 120.400 0.021 0.000 2.103 1050 K HA -0.153 4.167 4.320 0.000 0.000 0.207 1050 K C 1.999 178.608 176.600 0.016 0.000 1.048 1050 K CA 1.448 57.746 56.287 0.018 0.000 0.930 1050 K CB -0.436 32.070 32.500 0.012 0.000 0.716 1050 K HN 0.381 nan 8.250 nan 0.000 0.444 1051 G N -0.912 107.894 108.800 0.009 0.000 2.484 1051 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 1051 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 1051 G C 0.894 175.811 174.900 0.029 0.000 1.130 1051 G CA 0.776 45.883 45.100 0.013 0.000 0.784 1051 G HN 0.556 nan 8.290 nan 0.000 0.543 1052 G N -1.781 107.040 108.800 0.035 0.000 2.507 1052 G HA2 0.283 4.243 3.960 0.000 0.000 0.205 1052 G HA3 0.283 4.243 3.960 0.000 0.000 0.205 1052 G C 0.352 175.287 174.900 0.059 0.000 0.996 1052 G CA 0.077 45.206 45.100 0.049 0.000 0.776 1052 G HN 1.060 nan 8.290 nan 0.000 0.532 1053 A N 0.970 123.825 122.820 0.059 0.000 2.546 1053 A HA 0.546 4.866 4.320 0.000 0.000 0.243 1053 A C 1.607 179.245 177.584 0.090 0.000 1.063 1053 A CA 1.633 53.723 52.037 0.088 0.000 0.757 1053 A CB 0.246 19.335 19.000 0.149 0.000 0.991 1053 A HN 1.349 nan 8.150 nan 0.000 0.503 1054 T N -0.056 114.536 114.554 0.064 0.000 3.044 1054 T HA 0.417 4.767 4.350 0.000 0.000 0.250 1054 T C 0.112 174.795 174.700 -0.030 0.000 1.081 1054 T CA 0.392 62.506 62.100 0.023 0.000 1.040 1054 T CB -0.227 68.638 68.868 -0.006 0.000 0.962 1054 T HN 0.689 nan 8.240 nan 0.000 0.506 1055 L N 0.258 121.476 121.223 -0.008 0.000 2.556 1055 L HA 0.639 4.979 4.340 0.000 0.000 0.257 1055 L C -2.180 174.796 176.870 0.176 0.000 0.955 1055 L CA -1.315 53.459 54.840 -0.112 0.000 0.850 1055 L CB 2.277 43.979 42.059 -0.595 0.000 1.398 1055 L HN 0.301 nan 8.230 nan 0.000 0.412 1056 Y N 2.760 123.109 120.300 0.081 0.000 2.442 1056 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 1056 Y C -1.230 174.746 175.900 0.128 0.000 0.976 1056 Y CA -0.377 57.835 58.100 0.187 0.000 1.040 1056 Y CB 1.744 40.322 38.460 0.197 0.000 1.228 1056 Y HN 0.729 nan 8.280 nan 0.000 0.451 1057 Q N 6.464 125.686 119.800 -0.962 0.000 2.330 1057 Q HA 0.310 4.650 4.340 0.000 0.000 0.269 1057 Q C -1.913 173.364 176.000 -1.204 0.000 1.022 1057 Q CA -0.961 54.341 55.803 -0.834 0.000 0.796 1057 Q CB 1.273 29.738 28.738 -0.455 0.000 1.271 1057 Q HN 0.750 nan 8.270 nan 0.000 0.450 1058 F N 4.711 124.109 119.950 -0.920 0.000 2.438 1058 F HA 0.328 4.855 4.527 0.000 0.000 0.360 1058 F C -0.610 175.023 175.800 -0.278 0.000 1.118 1058 F CA -0.203 57.541 58.000 -0.425 0.000 1.164 1058 F CB 0.444 39.322 39.000 -0.204 0.000 1.131 1058 F HN 0.506 nan 8.300 nan 0.000 0.527 1059 R N 5.378 125.491 120.500 -0.644 0.000 2.412 1059 R HA 0.281 4.621 4.340 0.000 0.000 0.304 1059 R C -1.453 174.533 176.300 -0.524 0.000 1.066 1059 R CA -0.526 55.272 56.100 -0.505 0.000 0.923 1059 R CB 0.742 30.826 30.300 -0.359 0.000 1.156 1059 R HN 0.634 nan 8.270 nan 0.000 0.513 1060 E N 4.960 124.804 120.200 -0.593 0.000 2.346 1060 E HA 0.219 4.569 4.350 0.000 0.000 0.239 1060 E C -1.565 174.932 176.600 -0.171 0.000 0.943 1060 E CA -0.484 55.692 56.400 -0.374 0.000 0.751 1060 E CB 0.552 29.986 29.700 -0.444 0.000 1.241 1060 E HN 0.593 nan 8.360 nan 0.000 0.423 1061 K N 1.551 121.877 120.400 -0.124 0.000 2.536 1061 K HA 0.917 5.237 4.320 0.000 0.000 0.269 1061 K C -0.360 176.208 176.600 -0.053 0.000 0.965 1061 K CA -0.901 55.343 56.287 -0.071 0.000 0.860 1061 K CB 1.855 34.313 32.500 -0.070 0.000 1.423 1061 K HN 0.477 nan 8.250 nan 0.000 0.438 1062 G N -0.458 108.322 108.800 -0.034 0.000 2.406 1062 G HA2 0.136 4.096 3.960 0.000 0.000 0.680 1062 G HA3 0.136 4.096 3.960 0.000 0.000 0.680 1062 G C 0.466 175.355 174.900 -0.018 0.000 1.338 1062 G CA -0.358 44.725 45.100 -0.027 0.000 0.941 1062 G HN 0.875 nan 8.290 nan 0.000 0.633 1063 G N -0.290 108.501 108.800 -0.015 0.000 2.450 1063 G HA2 -0.012 3.948 3.960 0.000 0.000 0.220 1063 G HA3 -0.012 3.948 3.960 0.000 0.000 0.220 1063 G C 1.102 175.996 174.900 -0.009 0.000 1.130 1063 G CA 1.959 47.053 45.100 -0.010 0.000 0.760 1063 G HN 1.310 nan 8.290 nan 0.000 0.557 1064 D N 0.199 120.591 120.400 -0.013 0.000 2.424 1064 D HA 0.428 5.068 4.640 0.000 0.000 0.220 1064 D C 0.959 177.248 176.300 -0.018 0.000 1.150 1064 D CA 0.047 54.038 54.000 -0.014 0.000 0.831 1064 D CB -0.043 40.747 40.800 -0.017 0.000 0.981 1064 D HN 0.238 nan 8.370 nan 0.000 0.500 1065 A N 0.811 123.621 122.820 -0.015 0.000 2.351 1065 A HA 0.445 4.765 4.320 0.000 0.000 0.257 1065 A C 0.525 178.115 177.584 0.010 0.000 1.087 1065 A CA -0.518 51.511 52.037 -0.013 0.000 0.798 1065 A CB 0.375 19.363 19.000 -0.019 0.000 1.033 1065 A HN 0.323 nan 8.150 nan 0.000 0.488 1066 L N 1.189 122.430 121.223 0.031 0.000 2.467 1066 L HA 0.369 4.709 4.340 0.000 0.000 0.270 1066 L C 1.110 178.034 176.870 0.089 0.000 1.205 1066 L CA 0.167 55.045 54.840 0.064 0.000 0.828 1066 L CB 0.560 42.683 42.059 0.108 0.000 1.101 1066 L HN 0.977 nan 8.230 nan 0.000 0.479 1067 T N -1.336 113.267 114.554 0.081 0.000 2.864 1067 T HA 0.715 5.065 4.350 0.000 0.000 0.289 1067 T C 0.366 175.116 174.700 0.083 0.000 1.082 1067 T CA -0.156 61.992 62.100 0.081 0.000 1.009 1067 T CB 1.613 70.512 68.868 0.052 0.000 1.234 1067 T HN 0.998 nan 8.240 nan 0.000 0.526 1068 G N 0.917 109.763 108.800 0.076 0.000 2.627 1068 G HA2 -0.378 3.582 3.960 0.000 0.000 0.312 1068 G HA3 -0.378 3.582 3.960 0.000 0.000 0.312 1068 G C 0.760 175.706 174.900 0.076 0.000 1.299 1068 G CA 1.089 46.228 45.100 0.066 0.000 0.989 1068 G HN 1.230 nan 8.290 nan 0.000 0.547 1069 E N 0.388 120.625 120.200 0.060 0.000 2.118 1069 E HA -0.040 4.310 4.350 0.000 0.000 0.195 1069 E C 2.918 179.566 176.600 0.080 0.000 0.992 1069 E CA 1.953 58.388 56.400 0.059 0.000 0.804 1069 E CB -0.474 29.252 29.700 0.043 0.000 0.741 1069 E HN 0.894 nan 8.360 nan 0.000 0.458 1070 A N 1.590 124.461 122.820 0.085 0.000 1.908 1070 A HA -0.229 4.091 4.320 0.000 0.000 0.218 1070 A C 2.214 179.905 177.584 0.179 0.000 1.181 1070 A CA 1.710 53.810 52.037 0.106 0.000 0.627 1070 A CB -0.633 18.414 19.000 0.078 0.000 0.818 1070 A HN 0.294 nan 8.150 nan 0.000 0.445 1071 R N -0.396 120.220 120.500 0.193 0.000 2.073 1071 R HA -0.117 4.223 4.340 0.000 0.000 0.234 1071 R C 1.865 178.335 176.300 0.283 0.000 1.134 1071 R CA 1.836 58.122 56.100 0.310 0.000 0.952 1071 R CB -0.330 30.128 30.300 0.265 0.000 0.850 1071 R HN 0.422 nan 8.270 nan 0.000 0.433 1072 I N 1.518 122.178 120.570 0.150 0.000 2.179 1072 I HA -0.245 3.925 4.170 0.000 0.000 0.242 1072 I C 2.101 178.225 176.117 0.012 0.000 1.088 1072 I CA 1.413 62.743 61.300 0.050 0.000 1.357 1072 I CB -1.001 37.021 38.000 0.036 0.000 1.051 1072 I HN 0.175 nan 8.210 nan 0.000 0.409 1073 K N 0.260 120.701 120.400 0.068 0.000 2.097 1073 K HA -0.174 4.146 4.320 0.000 0.000 0.206 1073 K C 2.089 178.752 176.600 0.105 0.000 1.049 1073 K CA 1.126 57.450 56.287 0.060 0.000 0.933 1073 K CB -0.873 31.675 32.500 0.080 0.000 0.717 1073 K HN 0.235 nan 8.250 nan 0.000 0.442 1074 F N 1.845 121.819 119.950 0.040 0.000 2.146 1074 F HA -0.111 4.416 4.527 0.000 0.000 0.298 1074 F C 2.107 177.912 175.800 0.008 0.000 1.096 1074 F CA 1.092 59.146 58.000 0.091 0.000 1.275 1074 F CB -0.636 38.498 39.000 0.224 0.000 1.008 1074 F HN 0.001 nan 8.300 nan 0.000 0.480 1075 A N 0.326 122.905 122.820 -0.403 0.000 1.908 1075 A HA -0.216 4.104 4.320 0.000 0.000 0.218 1075 A C 2.164 179.392 177.584 -0.593 0.000 1.181 1075 A CA 1.907 53.379 52.037 -0.942 0.000 0.627 1075 A CB -0.940 17.395 19.000 -1.108 0.000 0.818 1075 A HN 0.564 nan 8.150 nan 0.000 0.445 1076 E N -0.190 119.787 120.200 -0.371 0.000 2.077 1076 E HA -0.196 4.154 4.350 0.000 0.000 0.193 1076 E C 2.058 178.475 176.600 -0.305 0.000 0.989 1076 E CA 1.372 57.579 56.400 -0.322 0.000 0.800 1076 E CB -0.174 29.420 29.700 -0.177 0.000 0.746 1076 E HN 0.596 nan 8.360 nan 0.000 0.452 1077 K N 0.481 120.755 120.400 -0.211 0.000 2.097 1077 K HA -0.058 4.262 4.320 0.000 0.000 0.205 1077 K C 2.194 178.666 176.600 -0.213 0.000 1.050 1077 K CA 0.948 57.151 56.287 -0.140 0.000 0.938 1077 K CB -0.064 32.438 32.500 0.003 0.000 0.718 1077 K HN 0.035 nan 8.250 nan 0.000 0.442 1078 A N 1.386 124.001 122.820 -0.342 0.000 1.898 1078 A HA -0.225 4.095 4.320 0.000 0.000 0.216 1078 A C 2.130 179.500 177.584 -0.356 0.000 1.181 1078 A CA 1.341 53.184 52.037 -0.324 0.000 0.620 1078 A CB -0.461 18.364 19.000 -0.291 0.000 0.819 1078 A HN 0.337 nan 8.150 nan 0.000 0.442 1079 Q N -0.489 118.868 119.800 -0.739 0.000 2.084 1079 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 1079 Q C 2.182 177.924 176.000 -0.430 0.000 0.978 1079 Q CA 1.550 56.732 55.803 -1.034 0.000 0.844 1079 Q CB -0.341 27.564 28.738 -1.388 0.000 0.898 1079 Q HN 0.608 nan 8.270 nan 0.000 0.426 1080 A N 0.749 123.380 122.820 -0.314 0.000 1.902 1080 A HA -0.146 4.174 4.320 0.000 0.000 0.217 1080 A C 2.279 179.796 177.584 -0.112 0.000 1.181 1080 A CA 1.731 53.665 52.037 -0.171 0.000 0.623 1080 A CB -0.996 17.927 19.000 -0.130 0.000 0.818 1080 A HN 0.559 nan 8.150 nan 0.000 0.443 1081 A N -1.057 121.694 122.820 -0.116 0.000 1.902 1081 A HA -0.174 4.147 4.320 0.000 0.000 0.217 1081 A C 2.307 179.868 177.584 -0.039 0.000 1.181 1081 A CA 1.695 53.692 52.037 -0.067 0.000 0.623 1081 A CB -1.270 17.683 19.000 -0.079 0.000 0.818 1081 A HN 0.604 nan 8.150 nan 0.000 0.443 1082 C N -1.211 118.064 119.300 -0.042 0.000 2.429 1082 C HA -0.058 4.402 4.460 0.000 0.000 0.277 1082 C C 2.818 177.827 174.990 0.030 0.000 1.262 1082 C CA 1.199 60.243 59.018 0.043 0.000 1.733 1082 C CB -1.257 26.574 27.740 0.153 0.000 2.010 1082 C HN 0.749 nan 8.230 nan 0.000 0.483 1083 R N 1.038 121.526 120.500 -0.021 0.000 2.081 1083 R HA -0.134 4.206 4.340 0.000 0.000 0.235 1083 R C 2.057 178.304 176.300 -0.088 0.000 1.131 1083 R CA 1.606 57.676 56.100 -0.049 0.000 0.960 1083 R CB -0.267 30.005 30.300 -0.047 0.000 0.856 1083 R HN 0.449 nan 8.270 nan 0.000 0.436 1084 E N 0.327 120.516 120.200 -0.017 0.000 2.110 1084 E HA -0.155 4.195 4.350 0.000 0.000 0.193 1084 E C 1.677 178.345 176.600 0.114 0.000 0.988 1084 E CA 1.433 57.866 56.400 0.055 0.000 0.804 1084 E CB -0.164 29.558 29.700 0.036 0.000 0.745 1084 E HN 0.518 nan 8.360 nan 0.000 0.458 1085 A N -0.142 122.719 122.820 0.069 0.000 2.218 1085 A HA 0.290 4.610 4.320 0.000 0.000 0.209 1085 A C 1.609 179.264 177.584 0.117 0.000 1.168 1085 A CA 0.949 53.039 52.037 0.088 0.000 0.804 1085 A CB -0.156 18.885 19.000 0.068 0.000 0.834 1085 A HN 0.250 nan 8.150 nan 0.000 0.482 1086 G N -1.035 107.810 108.800 0.076 0.000 2.198 1086 G HA2 -0.152 3.809 3.960 0.000 0.000 0.257 1086 G HA3 -0.152 3.809 3.960 0.000 0.000 0.257 1086 G C -0.032 175.002 174.900 0.223 0.000 1.042 1086 G CA 0.316 45.453 45.100 0.062 0.000 0.791 1086 G HN 0.853 nan 8.290 nan 0.000 0.502 1087 V N 0.342 120.377 119.914 0.201 0.000 2.628 1087 V HA 0.582 4.702 4.120 0.000 0.000 0.306 1087 V C -1.904 174.234 176.094 0.072 0.000 1.045 1087 V CA -1.952 60.444 62.300 0.159 0.000 0.905 1087 V CB 2.274 34.170 31.823 0.123 0.000 0.997 1087 V HN 0.098 nan 8.190 nan 0.000 0.436 1088 P HA 0.190 nan 4.420 nan 0.000 0.271 1088 P C -1.098 176.249 177.300 0.078 0.000 1.216 1088 P CA -0.074 62.899 63.100 -0.212 0.000 0.776 1088 P CB 0.301 31.721 31.700 -0.467 0.000 0.881 1089 F N 4.650 124.602 119.950 0.004 0.000 2.388 1089 F HA 0.435 4.962 4.527 -0.000 0.000 0.358 1089 F C -0.883 174.952 175.800 0.057 0.000 1.122 1089 F CA -0.743 57.313 58.000 0.093 0.000 1.056 1089 F CB 0.357 39.407 39.000 0.083 0.000 1.155 1089 F HN 0.078 nan 8.300 nan 0.000 0.461 1090 I N 7.328 127.645 120.570 -0.421 0.000 2.377 1090 I HA 0.345 4.515 4.170 0.000 0.000 0.293 1090 I C -0.472 175.325 176.117 -0.533 0.000 0.987 1090 I CA -0.967 60.136 61.300 -0.329 0.000 1.185 1090 I CB 1.370 39.329 38.000 -0.069 0.000 1.341 1090 I HN 0.236 nan 8.210 nan 0.000 0.455 1091 V N 5.603 125.329 119.914 -0.313 0.000 2.472 1091 V HA 0.265 4.385 4.120 0.000 0.000 0.290 1091 V C 0.253 176.326 176.094 -0.035 0.000 1.037 1091 V CA -0.767 61.434 62.300 -0.165 0.000 0.908 1091 V CB 1.814 33.618 31.823 -0.032 0.000 0.985 1091 V HN 0.762 nan 8.190 nan 0.000 0.454 1092 N N 3.793 122.481 118.700 -0.020 0.000 2.444 1092 N HA 0.209 4.949 4.740 0.000 0.000 0.271 1092 N C 0.519 176.041 175.510 0.020 0.000 1.069 1092 N CA 0.193 53.241 53.050 -0.003 0.000 0.965 1092 N CB 0.656 39.090 38.487 -0.088 0.000 1.092 1092 N HN 0.721 nan 8.380 nan 0.000 0.476 1093 D N -0.019 120.395 120.400 0.024 0.000 3.877 1093 D HA -0.282 4.358 4.640 0.000 0.000 0.210 1093 D C -0.522 175.787 176.300 0.015 0.000 1.449 1093 D CA 1.523 55.529 54.000 0.009 0.000 2.322 1093 D CB -0.988 39.816 40.800 0.006 0.000 1.269 1093 D HN 0.668 nan 8.370 nan 0.000 0.404 1094 D N 1.388 121.812 120.400 0.040 0.000 2.357 1094 D HA 0.150 4.790 4.640 0.000 0.000 0.265 1094 D C 1.483 177.807 176.300 0.041 0.000 1.334 1094 D CA 0.078 54.108 54.000 0.049 0.000 0.984 1094 D CB 0.834 41.686 40.800 0.087 0.000 1.077 1094 D HN 0.002 nan 8.370 nan 0.000 0.514 1095 V N 4.287 124.215 119.914 0.023 0.000 2.295 1095 V HA -0.207 3.913 4.120 0.000 0.000 0.246 1095 V C 2.294 178.403 176.094 0.025 0.000 1.049 1095 V CA 1.311 63.621 62.300 0.017 0.000 1.024 1095 V CB -0.196 31.629 31.823 0.004 0.000 0.648 1095 V HN 0.485 nan 8.190 nan 0.000 0.447 1096 E N -0.117 120.100 120.200 0.027 0.000 2.077 1096 E HA -0.217 4.133 4.350 0.000 0.000 0.193 1096 E C 2.089 178.712 176.600 0.038 0.000 0.989 1096 E CA 1.119 57.536 56.400 0.028 0.000 0.800 1096 E CB -0.510 29.206 29.700 0.027 0.000 0.746 1096 E HN 0.465 nan 8.360 nan 0.000 0.452 1097 L N 0.870 122.124 121.223 0.052 0.000 2.056 1097 L HA -0.061 4.279 4.340 0.000 0.000 0.207 1097 L C 2.203 179.115 176.870 0.071 0.000 1.078 1097 L CA 1.976 56.855 54.840 0.064 0.000 0.749 1097 L CB -0.771 41.345 42.059 0.095 0.000 0.901 1097 L HN 0.054 nan 8.230 nan 0.000 0.433 1098 A N -0.586 122.275 122.820 0.069 0.000 1.908 1098 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1098 A C 2.262 179.883 177.584 0.063 0.000 1.181 1098 A CA 2.127 54.207 52.037 0.073 0.000 0.627 1098 A CB -0.874 18.153 19.000 0.045 0.000 0.818 1098 A HN 0.507 nan 8.150 nan 0.000 0.445 1099 L N -0.479 120.770 121.223 0.042 0.000 2.072 1099 L HA -0.148 4.192 4.340 0.000 0.000 0.205 1099 L C 2.279 179.166 176.870 0.028 0.000 1.079 1099 L CA 1.053 55.912 54.840 0.032 0.000 0.752 1099 L CB -0.592 41.480 42.059 0.021 0.000 0.906 1099 L HN 0.369 nan 8.230 nan 0.000 0.436 1100 N N 0.299 119.015 118.700 0.028 0.000 2.188 1100 N HA -0.110 4.630 4.740 0.000 0.000 0.184 1100 N C 1.842 177.359 175.510 0.012 0.000 1.018 1100 N CA 1.245 54.305 53.050 0.018 0.000 0.858 1100 N CB -0.157 38.340 38.487 0.017 0.000 0.989 1100 N HN 0.328 nan 8.380 nan 0.000 0.426 1101 L N 0.623 121.861 121.223 0.025 0.000 2.492 1101 L HA 0.115 4.455 4.340 0.000 0.000 0.223 1101 L C 0.092 176.974 176.870 0.020 0.000 1.132 1101 L CA 0.192 55.037 54.840 0.008 0.000 0.850 1101 L CB -0.161 41.918 42.059 0.034 0.000 0.966 1101 L HN 0.079 nan 8.230 nan 0.000 0.454 1102 K N 0.062 120.489 120.400 0.044 0.000 3.239 1102 K HA -0.148 4.172 4.320 0.000 0.000 0.270 1102 K C 0.226 176.883 176.600 0.095 0.000 1.049 1102 K CA 0.273 56.589 56.287 0.048 0.000 0.769 1102 K CB -1.640 30.871 32.500 0.019 0.000 1.305 1102 K HN 0.339 nan 8.250 nan 0.000 0.469 1103 A N 0.634 123.546 122.820 0.153 0.000 2.386 1103 A HA 0.116 4.436 4.320 0.000 0.000 0.246 1103 A C 1.064 178.744 177.584 0.160 0.000 1.089 1103 A CA -0.026 52.169 52.037 0.264 0.000 0.790 1103 A CB 0.261 19.404 19.000 0.239 0.000 1.042 1103 A HN 0.339 nan 8.150 nan 0.000 0.497 1104 D N -0.159 120.340 120.400 0.165 0.000 2.349 1104 D HA 0.273 4.913 4.640 0.000 0.000 0.215 1104 D C 0.749 177.077 176.300 0.046 0.000 1.016 1104 D CA 1.498 55.552 54.000 0.089 0.000 0.870 1104 D CB 0.402 41.239 40.800 0.062 0.000 0.917 1104 D HN 0.754 nan 8.370 nan 0.000 0.524 1105 G N 0.262 109.084 108.800 0.037 0.000 2.441 1105 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 1105 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 1105 G C -1.973 172.935 174.900 0.014 0.000 1.393 1105 G CA -0.735 44.383 45.100 0.029 0.000 0.796 1105 G HN 0.077 nan 8.290 nan 0.000 0.494 1106 I N -0.618 119.966 120.570 0.023 0.000 2.769 1106 I HA 0.721 4.891 4.170 0.000 0.000 0.298 1106 I C -1.536 174.598 176.117 0.029 0.000 1.128 1106 I CA -1.119 60.190 61.300 0.014 0.000 1.031 1106 I CB 2.513 40.507 38.000 -0.010 0.000 1.235 1106 I HN 0.762 nan 8.210 nan 0.000 0.423 1107 H N 6.803 125.853 119.070 -0.034 0.000 2.547 1107 H HA 0.683 5.239 4.556 0.000 0.000 0.342 1107 H C -1.180 174.108 175.328 -0.066 0.000 1.048 1107 H CA -0.515 55.506 56.048 -0.046 0.000 1.204 1107 H CB 1.394 31.172 29.762 0.027 0.000 1.493 1107 H HN 0.525 nan 8.280 nan 0.000 0.511 1108 I N 1.890 122.131 120.570 -0.549 0.000 3.002 1108 I HA 0.849 5.019 4.170 0.000 0.000 0.310 1108 I C -0.070 175.864 176.117 -0.304 0.000 1.087 1108 I CA -1.159 59.970 61.300 -0.285 0.000 1.017 1108 I CB 2.300 40.185 38.000 -0.192 0.000 1.226 1108 I HN 0.657 nan 8.210 nan 0.000 0.443 1109 G N 1.395 110.133 108.800 -0.104 0.000 2.753 1109 G HA2 0.299 4.259 3.960 0.000 0.000 0.285 1109 G HA3 0.299 4.259 3.960 0.000 0.000 0.285 1109 G C 0.018 174.902 174.900 -0.025 0.000 1.344 1109 G CA -0.361 44.723 45.100 -0.027 0.000 1.050 1109 G HN 0.649 nan 8.290 nan 0.000 0.532 1110 Q N -0.763 119.056 119.800 0.032 0.000 2.245 1110 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 1110 Q C 2.070 178.068 176.000 -0.003 0.000 0.955 1110 Q CA 1.058 56.872 55.803 0.019 0.000 0.870 1110 Q CB 0.166 28.942 28.738 0.063 0.000 0.945 1110 Q HN 0.638 nan 8.270 nan 0.000 0.461 1111 E N 0.510 120.707 120.200 -0.005 0.000 2.318 1111 E HA -0.007 4.343 4.350 0.000 0.000 0.193 1111 E C 0.364 176.954 176.600 -0.017 0.000 0.998 1111 E CA 0.197 56.589 56.400 -0.013 0.000 0.859 1111 E CB 0.167 29.858 29.700 -0.015 0.000 0.812 1111 E HN 0.286 nan 8.360 nan 0.000 0.492 1112 D N 0.663 121.051 120.400 -0.020 0.000 2.325 1112 D HA 0.191 4.832 4.640 0.000 0.000 0.262 1112 D C 0.401 176.684 176.300 -0.029 0.000 1.263 1112 D CA 0.055 54.041 54.000 -0.025 0.000 1.020 1112 D CB 0.204 40.984 40.800 -0.033 0.000 1.117 1112 D HN 0.103 nan 8.370 nan 0.000 0.545 1113 A N 0.274 123.076 122.820 -0.030 0.000 2.483 1113 A HA 0.011 4.331 4.320 0.000 0.000 0.238 1113 A C 0.496 178.056 177.584 -0.040 0.000 1.070 1113 A CA -0.106 51.913 52.037 -0.030 0.000 0.770 1113 A CB -0.327 18.657 19.000 -0.027 0.000 1.008 1113 A HN 0.533 nan 8.150 nan 0.000 0.497 1114 N N 1.100 119.780 118.700 -0.034 0.000 2.356 1114 N HA 0.193 4.933 4.740 0.000 0.000 0.252 1114 N C 1.117 176.597 175.510 -0.049 0.000 1.241 1114 N CA 0.810 53.838 53.050 -0.038 0.000 0.861 1114 N CB 0.718 39.187 38.487 -0.030 0.000 1.075 1114 N HN 0.667 nan 8.380 nan 0.000 0.461 1115 A N 4.332 127.116 122.820 -0.060 0.000 1.940 1115 A HA -0.179 4.141 4.320 0.000 0.000 0.219 1115 A C 1.923 179.472 177.584 -0.059 0.000 1.176 1115 A CA 1.405 53.397 52.037 -0.074 0.000 0.631 1115 A CB -0.415 18.532 19.000 -0.088 0.000 0.814 1115 A HN 0.844 nan 8.150 nan 0.000 0.446 1116 K N -0.466 119.906 120.400 -0.046 0.000 2.057 1116 K HA -0.151 4.169 4.320 0.000 0.000 0.207 1116 K C 1.982 178.563 176.600 -0.032 0.000 1.049 1116 K CA 1.587 57.852 56.287 -0.036 0.000 0.931 1116 K CB -0.173 32.310 32.500 -0.029 0.000 0.714 1116 K HN 0.633 nan 8.250 nan 0.000 0.440 1117 E N 0.348 120.530 120.200 -0.031 0.000 2.077 1117 E HA -0.156 4.194 4.350 0.000 0.000 0.193 1117 E C 2.038 178.622 176.600 -0.027 0.000 0.989 1117 E CA 1.159 57.544 56.400 -0.025 0.000 0.800 1117 E CB 0.046 29.733 29.700 -0.023 0.000 0.746 1117 E HN 0.027 nan 8.360 nan 0.000 0.452 1118 V N 1.133 121.025 119.914 -0.037 0.000 2.358 1118 V HA -0.242 3.878 4.120 0.000 0.000 0.246 1118 V C 2.345 178.416 176.094 -0.038 0.000 1.047 1118 V CA 1.823 64.099 62.300 -0.039 0.000 1.035 1118 V CB -0.447 31.343 31.823 -0.057 0.000 0.658 1118 V HN 0.132 nan 8.190 nan 0.000 0.452 1119 R N 1.199 121.673 120.500 -0.043 0.000 2.103 1119 R HA -0.183 4.157 4.340 0.000 0.000 0.242 1119 R C 2.064 178.349 176.300 -0.025 0.000 1.142 1119 R CA 2.116 58.193 56.100 -0.038 0.000 0.960 1119 R CB -0.819 29.457 30.300 -0.040 0.000 0.858 1119 R HN 0.473 nan 8.270 nan 0.000 0.439 1120 A N -0.281 122.526 122.820 -0.022 0.000 1.930 1120 A HA 0.142 4.462 4.320 0.000 0.000 0.215 1120 A C 2.311 179.888 177.584 -0.011 0.000 1.176 1120 A CA 1.266 53.294 52.037 -0.015 0.000 0.632 1120 A CB -0.810 18.181 19.000 -0.014 0.000 0.819 1120 A HN 0.467 nan 8.150 nan 0.000 0.445 1121 A N 0.460 123.272 122.820 -0.013 0.000 2.015 1121 A HA 0.021 4.341 4.320 0.000 0.000 0.219 1121 A C 1.901 179.482 177.584 -0.005 0.000 1.163 1121 A CA 1.331 53.363 52.037 -0.008 0.000 0.646 1121 A CB -0.664 18.331 19.000 -0.009 0.000 0.806 1121 A HN 0.968 nan 8.150 nan 0.000 0.448 1122 I N -4.479 116.087 120.570 -0.007 0.000 3.875 1122 I HA 0.466 4.636 4.170 0.000 0.000 0.329 1122 I C 1.104 177.222 176.117 0.001 0.000 1.295 1122 I CA 0.300 61.599 61.300 -0.002 0.000 1.129 1122 I CB -0.569 37.428 38.000 -0.005 0.000 1.008 1122 I HN 0.366 nan 8.210 nan 0.000 0.413 1123 G N 2.730 111.529 108.800 -0.001 0.000 2.556 1123 G HA2 -0.322 3.638 3.960 0.000 0.000 0.283 1123 G HA3 -0.322 3.638 3.960 0.000 0.000 0.283 1123 G C 0.172 175.073 174.900 0.001 0.000 1.177 1123 G CA 0.626 45.727 45.100 0.001 0.000 0.978 1123 G HN 0.478 nan 8.290 nan 0.000 0.554 1124 D N 1.739 122.143 120.400 0.007 0.000 2.388 1124 D HA 0.203 4.843 4.640 0.000 0.000 0.221 1124 D C 1.620 177.930 176.300 0.015 0.000 1.133 1124 D CA 0.526 54.531 54.000 0.009 0.000 0.831 1124 D CB -0.085 40.722 40.800 0.012 0.000 0.962 1124 D HN 0.684 nan 8.370 nan 0.000 0.502 1125 M N -0.847 118.763 119.600 0.016 0.000 2.167 1125 M HA 0.205 4.685 4.480 0.000 0.000 0.300 1125 M C 0.266 176.579 176.300 0.021 0.000 1.171 1125 M CA -0.022 55.292 55.300 0.024 0.000 1.171 1125 M CB 0.763 33.380 32.600 0.028 0.000 1.396 1125 M HN -0.297 nan 8.290 nan 0.000 0.466 1126 I N 1.773 122.362 120.570 0.031 0.000 2.683 1126 I HA 0.034 4.204 4.170 0.000 0.000 0.286 1126 I C -0.517 175.616 176.117 0.027 0.000 1.175 1126 I CA -0.047 61.282 61.300 0.048 0.000 1.429 1126 I CB 0.402 38.447 38.000 0.074 0.000 1.371 1126 I HN 0.522 nan 8.210 nan 0.000 0.569 1127 L N 7.180 128.391 121.223 -0.020 0.000 2.343 1127 L HA 0.704 5.044 4.340 0.000 0.000 0.278 1127 L C -0.132 176.524 176.870 -0.357 0.000 0.996 1127 L CA 0.087 54.850 54.840 -0.129 0.000 0.831 1127 L CB 1.427 43.413 42.059 -0.121 0.000 1.232 1127 L HN 0.537 nan 8.230 nan 0.000 0.413 1128 G N 4.169 112.636 108.800 -0.554 0.000 2.416 1128 G HA2 0.648 4.608 3.960 0.000 0.000 0.329 1128 G HA3 0.648 4.608 3.960 0.000 0.000 0.329 1128 G C -1.639 172.711 174.900 -0.917 0.000 1.173 1128 G CA -0.515 43.816 45.100 -1.283 0.000 0.929 1128 G HN 0.496 nan 8.290 nan 0.000 0.475 1129 V N 1.099 120.571 119.914 -0.737 0.000 2.638 1129 V HA 0.672 4.792 4.120 0.000 0.000 0.306 1129 V C 0.475 176.385 176.094 -0.306 0.000 1.052 1129 V CA -0.997 60.995 62.300 -0.514 0.000 0.885 1129 V CB 1.509 33.149 31.823 -0.306 0.000 0.999 1129 V HN 1.134 nan 8.190 nan 0.000 0.424 1130 A N 3.553 126.237 122.820 -0.226 0.000 2.409 1130 A HA 0.835 5.155 4.320 0.000 0.000 0.262 1130 A C 0.290 177.726 177.584 -0.247 0.000 1.113 1130 A CA 0.351 52.332 52.037 -0.094 0.000 0.790 1130 A CB 0.452 19.493 19.000 0.067 0.000 1.046 1130 A HN 1.559 nan 8.150 nan 0.000 0.496 1131 A N 1.854 124.413 122.820 -0.435 0.000 2.475 1131 A HA 0.709 5.029 4.320 0.000 0.000 0.301 1131 A C -0.416 176.760 177.584 -0.680 0.000 1.059 1131 A CA -0.578 51.216 52.037 -0.404 0.000 0.710 1131 A CB 0.834 19.728 19.000 -0.176 0.000 1.288 1131 A HN 0.976 nan 8.150 nan 0.000 0.408 1132 H N -0.053 119.010 119.070 -0.012 0.000 3.398 1132 H HA 0.281 4.837 4.556 0.000 0.000 0.260 1132 H C 0.388 175.708 175.328 -0.014 0.000 1.189 1132 H CA 0.713 56.753 56.048 -0.013 0.000 1.145 1132 H CB 0.950 30.703 29.762 -0.015 0.000 1.599 1132 H HN 0.756 nan 8.280 nan 0.000 0.615 1133 T N -3.220 111.371 114.554 0.063 0.000 2.883 1133 T HA 0.236 4.586 4.350 0.000 0.000 0.296 1133 T C 0.955 175.660 174.700 0.008 0.000 1.117 1133 T CA -0.957 61.164 62.100 0.036 0.000 1.006 1133 T CB 2.004 70.895 68.868 0.039 0.000 1.191 1133 T HN -0.040 nan 8.240 nan 0.000 0.508 1134 M N 2.200 121.803 119.600 0.005 0.000 2.108 1134 M HA -0.053 4.427 4.480 0.000 0.000 0.261 1134 M C 2.355 178.652 176.300 -0.004 0.000 1.066 1134 M CA 2.737 58.036 55.300 -0.002 0.000 1.107 1134 M CB -1.091 31.509 32.600 0.000 0.000 1.356 1134 M HN 0.871 nan 8.290 nan 0.000 0.406 1135 S N -0.539 115.161 115.700 0.000 0.000 2.370 1135 S HA -0.196 4.274 4.470 0.000 0.000 0.226 1135 S C 1.793 176.389 174.600 -0.006 0.000 1.033 1135 S CA 1.639 59.838 58.200 -0.002 0.000 1.011 1135 S CB -1.010 62.191 63.200 0.001 0.000 0.852 1135 S HN 0.700 nan 8.310 nan 0.000 0.457 1136 E N 0.823 121.022 120.200 -0.002 0.000 2.106 1136 E HA -0.041 4.309 4.350 0.000 0.000 0.192 1136 E C 2.184 178.765 176.600 -0.031 0.000 0.984 1136 E CA 1.106 57.499 56.400 -0.011 0.000 0.806 1136 E CB -0.358 29.346 29.700 0.007 0.000 0.750 1136 E HN 0.419 nan 8.360 nan 0.000 0.458 1137 V N 1.776 121.672 119.914 -0.031 0.000 2.295 1137 V HA -0.265 3.855 4.120 0.000 0.000 0.246 1137 V C 2.133 178.210 176.094 -0.028 0.000 1.049 1137 V CA 1.797 64.076 62.300 -0.035 0.000 1.024 1137 V CB -0.367 31.440 31.823 -0.026 0.000 0.648 1137 V HN 0.179 nan 8.190 nan 0.000 0.447 1138 K N -0.319 120.070 120.400 -0.020 0.000 2.097 1138 K HA -0.258 4.062 4.320 0.000 0.000 0.206 1138 K C 2.271 178.858 176.600 -0.021 0.000 1.049 1138 K CA 1.659 57.935 56.287 -0.017 0.000 0.933 1138 K CB -0.192 32.301 32.500 -0.011 0.000 0.717 1138 K HN 0.336 nan 8.250 nan 0.000 0.442 1139 Q N 0.928 120.713 119.800 -0.024 0.000 2.079 1139 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 1139 Q C 1.862 177.838 176.000 -0.039 0.000 0.974 1139 Q CA 1.795 57.582 55.803 -0.027 0.000 0.840 1139 Q CB -0.243 28.480 28.738 -0.025 0.000 0.898 1139 Q HN 0.291 nan 8.270 nan 0.000 0.430 1140 A N 0.343 123.133 122.820 -0.050 0.000 1.902 1140 A HA -0.237 4.083 4.320 0.000 0.000 0.217 1140 A C 2.056 179.603 177.584 -0.061 0.000 1.181 1140 A CA 1.731 53.726 52.037 -0.071 0.000 0.623 1140 A CB -0.755 18.190 19.000 -0.091 0.000 0.818 1140 A HN 0.598 nan 8.150 nan 0.000 0.443 1141 E N -0.453 119.721 120.200 -0.044 0.000 2.051 1141 E HA -0.253 4.097 4.350 0.000 0.000 0.192 1141 E C 2.054 178.636 176.600 -0.029 0.000 0.991 1141 E CA 1.373 57.754 56.400 -0.032 0.000 0.799 1141 E CB -0.161 29.527 29.700 -0.020 0.000 0.748 1141 E HN 0.764 nan 8.360 nan 0.000 0.449 1142 E N 0.094 120.278 120.200 -0.027 0.000 2.153 1142 E HA -0.207 4.144 4.350 0.000 0.000 0.194 1142 E C 1.194 177.778 176.600 -0.028 0.000 0.988 1142 E CA 1.439 57.825 56.400 -0.023 0.000 0.811 1142 E CB 0.068 29.757 29.700 -0.020 0.000 0.746 1142 E HN 0.230 nan 8.360 nan 0.000 0.466 1143 D N -0.907 119.471 120.400 -0.037 0.000 2.348 1143 D HA 0.009 4.649 4.640 0.000 0.000 0.216 1143 D C 1.074 177.347 176.300 -0.045 0.000 0.970 1143 D CA 1.140 55.115 54.000 -0.042 0.000 0.889 1143 D CB 0.546 41.314 40.800 -0.052 0.000 0.912 1143 D HN 0.418 nan 8.370 nan 0.000 0.524 1144 G N -0.081 108.693 108.800 -0.044 0.000 2.138 1144 G HA2 -0.117 3.843 3.960 0.000 0.000 0.193 1144 G HA3 -0.117 3.843 3.960 0.000 0.000 0.193 1144 G C 0.427 175.291 174.900 -0.059 0.000 0.998 1144 G CA -0.000 45.074 45.100 -0.042 0.000 0.668 1144 G HN 0.558 nan 8.290 nan 0.000 0.516 1145 A N 0.055 122.827 122.820 -0.081 0.000 2.462 1145 A HA 0.556 4.876 4.320 0.000 0.000 0.243 1145 A C 1.128 178.664 177.584 -0.081 0.000 1.076 1145 A CA 0.746 52.708 52.037 -0.124 0.000 0.773 1145 A CB 0.356 19.256 19.000 -0.168 0.000 1.010 1145 A HN 0.192 nan 8.150 nan 0.000 0.493 1146 D N -0.575 119.778 120.400 -0.079 0.000 2.305 1146 D HA 0.133 4.774 4.640 0.000 0.000 0.206 1146 D C -0.213 176.156 176.300 0.115 0.000 0.974 1146 D CA 1.571 55.585 54.000 0.023 0.000 0.871 1146 D CB 0.153 40.992 40.800 0.066 0.000 0.947 1146 D HN 0.686 nan 8.370 nan 0.000 0.516 1147 Y N -1.081 119.217 120.300 -0.005 0.000 2.624 1147 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 1147 Y C -1.337 174.573 175.900 0.016 0.000 1.155 1147 Y CA -1.679 56.427 58.100 0.011 0.000 1.046 1147 Y CB 0.867 39.343 38.460 0.026 0.000 1.316 1147 Y HN -0.247 nan 8.280 nan 0.000 0.457 1148 V N -0.071 119.960 119.914 0.195 0.000 2.680 1148 V HA 1.015 5.135 4.120 0.000 0.000 0.309 1148 V C 0.025 176.271 176.094 0.254 0.000 1.052 1148 V CA -0.445 61.901 62.300 0.076 0.000 0.908 1148 V CB 1.405 33.226 31.823 -0.004 0.000 1.001 1148 V HN 1.437 nan 8.190 nan 0.000 0.431 1149 G N 4.136 113.061 108.800 0.208 0.000 2.347 1149 G HA2 0.640 4.600 3.960 0.000 0.000 0.314 1149 G HA3 0.640 4.600 3.960 0.000 0.000 0.314 1149 G C -0.809 174.087 174.900 -0.006 0.000 1.126 1149 G CA -0.692 44.520 45.100 0.187 0.000 0.929 1149 G HN 0.781 nan 8.290 nan 0.000 0.441 1150 L N 2.406 123.612 121.223 -0.029 0.000 2.307 1150 L HA 0.883 5.223 4.340 0.000 0.000 0.284 1150 L C 0.692 177.517 176.870 -0.075 0.000 1.023 1150 L CA -0.516 54.270 54.840 -0.090 0.000 0.810 1150 L CB 1.821 43.842 42.059 -0.062 0.000 1.231 1150 L HN 0.776 nan 8.230 nan 0.000 0.423 1151 G N 3.030 111.795 108.800 -0.058 0.000 2.317 1151 G HA2 0.294 4.254 3.960 0.000 0.000 0.293 1151 G HA3 0.294 4.254 3.960 0.000 0.000 0.293 1151 G C -3.315 171.642 174.900 0.094 0.000 1.287 1151 G CA -0.744 44.347 45.100 -0.016 0.000 0.850 1151 G HN 0.267 nan 8.290 nan 0.000 0.515 1152 P HA 0.340 nan 4.420 nan 0.000 0.276 1152 P C 0.970 178.226 177.300 -0.073 0.000 1.235 1152 P CA -0.492 62.605 63.100 -0.005 0.000 0.772 1152 P CB 0.843 32.552 31.700 0.016 0.000 0.871 1153 I N 1.829 122.293 120.570 -0.176 0.000 2.233 1153 I HA -0.085 4.085 4.170 0.000 0.000 0.243 1153 I C 0.760 176.583 176.117 -0.490 0.000 1.093 1153 I CA 1.431 62.477 61.300 -0.423 0.000 1.380 1153 I CB -0.910 36.678 38.000 -0.687 0.000 1.067 1153 I HN 0.354 nan 8.210 nan 0.000 0.413 1154 Y N -0.445 119.864 120.300 0.015 0.000 2.633 1154 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 1154 Y C -2.245 173.663 175.900 0.013 0.000 1.045 1154 Y CA -2.742 55.367 58.100 0.014 0.000 1.098 1154 Y CB 0.491 38.961 38.460 0.016 0.000 1.296 1154 Y HN -0.213 nan 8.280 nan 0.000 0.494 1155 P HA 0.055 nan 4.420 nan 0.000 0.266 1155 P C -0.592 176.761 177.300 0.088 0.000 1.195 1155 P CA 0.257 63.416 63.100 0.099 0.000 0.768 1155 P CB 0.724 32.468 31.700 0.073 0.000 0.838 1156 T N 1.134 115.721 114.554 0.056 0.000 2.956 1156 T HA 0.250 4.600 4.350 0.000 0.000 0.312 1156 T C -0.004 174.711 174.700 0.025 0.000 1.151 1156 T CA -0.509 61.618 62.100 0.044 0.000 1.024 1156 T CB 0.914 69.807 68.868 0.041 0.000 1.140 1156 T HN 0.179 nan 8.240 nan 0.000 0.473 1157 E N 2.052 122.265 120.200 0.021 0.000 2.511 1157 E HA 0.125 4.475 4.350 0.000 0.000 0.209 1157 E C 1.653 178.256 176.600 0.005 0.000 0.986 1157 E CA 0.277 56.684 56.400 0.011 0.000 0.974 1157 E CB 0.399 30.106 29.700 0.012 0.000 1.030 1157 E HN 0.734 nan 8.360 nan 0.000 0.490 1158 T N 1.224 115.782 114.554 0.006 0.000 2.746 1158 T HA -0.108 4.242 4.350 0.000 0.000 0.267 1158 T C 1.149 175.839 174.700 -0.017 0.000 1.039 1158 T CA 1.178 63.276 62.100 -0.004 0.000 1.142 1158 T CB 0.212 69.079 68.868 -0.003 0.000 0.866 1158 T HN -0.050 nan 8.240 nan 0.000 0.444 1159 K N 0.976 121.366 120.400 -0.017 0.000 2.358 1159 K HA 0.249 4.570 4.320 0.000 0.000 0.260 1159 K C 0.449 177.040 176.600 -0.016 0.000 0.956 1159 K CA -0.693 55.580 56.287 -0.024 0.000 0.834 1159 K CB 0.878 33.360 32.500 -0.029 0.000 1.102 1159 K HN -0.240 nan 8.250 nan 0.000 0.431 1160 K N 1.745 122.135 120.400 -0.018 0.000 2.067 1160 K HA -0.052 4.268 4.320 0.000 0.000 0.203 1160 K C 0.106 176.694 176.600 -0.019 0.000 1.048 1160 K CA 1.241 57.519 56.287 -0.015 0.000 0.954 1160 K CB -0.192 32.299 32.500 -0.015 0.000 0.737 1160 K HN 0.747 nan 8.250 nan 0.000 0.444 1161 D N 2.139 122.524 120.400 -0.025 0.000 2.767 1161 D HA -0.006 4.634 4.640 0.000 0.000 0.231 1161 D C -0.135 176.140 176.300 -0.042 0.000 1.105 1161 D CA -0.181 53.800 54.000 -0.032 0.000 1.024 1161 D CB -0.532 40.248 40.800 -0.033 0.000 1.123 1161 D HN 0.019 nan 8.370 nan 0.000 0.470 1162 T N -2.015 112.517 114.554 -0.037 0.000 2.918 1162 T HA 0.448 4.798 4.350 0.000 0.000 0.283 1162 T C 0.672 175.331 174.700 -0.069 0.000 1.001 1162 T CA -1.203 60.872 62.100 -0.043 0.000 1.041 1162 T CB 1.735 70.594 68.868 -0.015 0.000 1.028 1162 T HN -0.020 nan 8.240 nan 0.000 0.511 1163 R N 0.581 121.017 120.500 -0.107 0.000 2.652 1163 R HA 0.593 4.934 4.340 0.000 0.000 0.272 1163 R C 0.682 176.953 176.300 -0.048 0.000 1.162 1163 R CA -0.556 55.464 56.100 -0.132 0.000 1.199 1163 R CB -0.158 29.981 30.300 -0.269 0.000 1.166 1163 R HN 0.948 nan 8.270 nan 0.000 0.597 1164 A N 0.786 123.585 122.820 -0.036 0.000 2.498 1164 A HA 0.066 4.386 4.320 0.000 0.000 0.239 1164 A C 0.310 177.898 177.584 0.006 0.000 1.068 1164 A CA -0.267 51.764 52.037 -0.010 0.000 0.766 1164 A CB 0.221 19.216 19.000 -0.008 0.000 1.003 1164 A HN 0.465 nan 8.150 nan 0.000 0.497 1165 V N 3.011 122.931 119.914 0.010 0.000 2.599 1165 V HA 0.101 4.221 4.120 0.000 0.000 0.300 1165 V C 1.073 177.169 176.094 0.003 0.000 1.034 1165 V CA 1.317 63.623 62.300 0.011 0.000 1.115 1165 V CB 0.727 32.566 31.823 0.027 0.000 0.934 1165 V HN 1.056 nan 8.190 nan 0.000 0.485 1166 Q N 5.231 125.021 119.800 -0.016 0.000 2.164 1166 Q HA 0.433 4.773 4.340 0.000 0.000 0.226 1166 Q C 0.915 176.887 176.000 -0.047 0.000 0.813 1166 Q CA 0.191 55.983 55.803 -0.019 0.000 0.978 1166 Q CB 0.654 29.387 28.738 -0.009 0.000 1.149 1166 Q HN 1.274 nan 8.270 nan 0.000 0.489 1167 G N 1.893 110.639 108.800 -0.091 0.000 2.582 1167 G HA2 -0.384 3.576 3.960 0.000 0.000 0.288 1167 G HA3 -0.384 3.576 3.960 0.000 0.000 0.288 1167 G C 0.566 175.373 174.900 -0.156 0.000 1.247 1167 G CA 0.869 45.888 45.100 -0.135 0.000 0.972 1167 G HN 0.764 nan 8.290 nan 0.000 0.557 1168 V N -1.324 118.532 119.914 -0.096 0.000 3.342 1168 V HA 0.460 4.580 4.120 0.000 0.000 0.322 1168 V C 2.340 178.412 176.094 -0.036 0.000 1.370 1168 V CA 1.400 63.656 62.300 -0.074 0.000 1.170 1168 V CB -0.261 31.534 31.823 -0.047 0.000 1.101 1168 V HN 1.756 nan 8.190 nan 0.000 0.442 1169 S N 1.449 117.132 115.700 -0.028 0.000 2.359 1169 S HA -0.233 4.237 4.470 0.000 0.000 0.224 1169 S C 1.824 176.417 174.600 -0.011 0.000 1.035 1169 S CA 1.906 60.099 58.200 -0.012 0.000 1.018 1169 S CB -0.655 62.541 63.200 -0.007 0.000 0.876 1169 S HN 0.577 nan 8.310 nan 0.000 0.448 1170 L N 1.576 122.789 121.223 -0.017 0.000 2.093 1170 L HA 0.222 4.562 4.340 0.000 0.000 0.208 1170 L C 2.230 179.091 176.870 -0.014 0.000 1.085 1170 L CA 1.253 56.085 54.840 -0.014 0.000 0.755 1170 L CB -0.680 41.370 42.059 -0.016 0.000 0.904 1170 L HN 0.382 nan 8.230 nan 0.000 0.435 1171 I N -0.523 120.034 120.570 -0.021 0.000 2.163 1171 I HA -0.312 3.858 4.170 0.000 0.000 0.243 1171 I C 2.368 178.483 176.117 -0.004 0.000 1.085 1171 I CA 1.559 62.851 61.300 -0.013 0.000 1.347 1171 I CB -0.401 37.588 38.000 -0.019 0.000 1.044 1171 I HN 0.339 nan 8.210 nan 0.000 0.408 1172 E N 0.930 121.128 120.200 -0.004 0.000 2.077 1172 E HA -0.221 4.129 4.350 0.000 0.000 0.193 1172 E C 2.365 178.968 176.600 0.004 0.000 0.989 1172 E CA 1.328 57.730 56.400 0.003 0.000 0.800 1172 E CB -0.222 29.481 29.700 0.005 0.000 0.746 1172 E HN 0.529 nan 8.360 nan 0.000 0.452 1173 A N 1.050 123.871 122.820 0.001 0.000 1.902 1173 A HA -0.153 4.167 4.320 0.000 0.000 0.217 1173 A C 2.531 180.116 177.584 0.002 0.000 1.181 1173 A CA 1.244 53.282 52.037 0.002 0.000 0.623 1173 A CB -0.724 18.276 19.000 0.001 0.000 0.818 1173 A HN 0.114 nan 8.150 nan 0.000 0.443 1174 V N 0.244 120.159 119.914 0.001 0.000 2.287 1174 V HA -0.248 3.872 4.120 0.000 0.000 0.248 1174 V C 2.746 178.843 176.094 0.005 0.000 1.053 1174 V CA 2.132 64.433 62.300 0.001 0.000 1.027 1174 V CB -0.792 31.031 31.823 -0.000 0.000 0.646 1174 V HN 0.453 nan 8.190 nan 0.000 0.447 1175 R N -0.017 120.487 120.500 0.007 0.000 2.092 1175 R HA -0.010 4.330 4.340 0.000 0.000 0.231 1175 R C 2.311 178.616 176.300 0.010 0.000 1.119 1175 R CA 0.975 57.081 56.100 0.010 0.000 0.970 1175 R CB -0.716 29.592 30.300 0.013 0.000 0.864 1175 R HN 0.485 nan 8.270 nan 0.000 0.440 1176 R N 0.659 121.164 120.500 0.008 0.000 2.120 1176 R HA -0.088 4.252 4.340 0.000 0.000 0.234 1176 R C 1.830 178.134 176.300 0.007 0.000 1.123 1176 R CA 1.105 57.210 56.100 0.008 0.000 0.975 1176 R CB -0.055 30.250 30.300 0.008 0.000 0.866 1176 R HN 0.370 nan 8.270 nan 0.000 0.446 1177 Q N -0.823 118.981 119.800 0.006 0.000 2.444 1177 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 1177 Q C 0.623 176.626 176.000 0.005 0.000 0.948 1177 Q CA 0.452 56.258 55.803 0.005 0.000 0.946 1177 Q CB 0.845 29.585 28.738 0.003 0.000 1.027 1177 Q HN 0.559 nan 8.270 nan 0.000 0.513 1178 G N 1.322 110.126 108.800 0.007 0.000 2.143 1178 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 1178 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 1178 G C 0.106 175.010 174.900 0.007 0.000 0.981 1178 G CA -0.210 44.894 45.100 0.007 0.000 0.665 1178 G HN 0.335 nan 8.290 nan 0.000 0.528 1179 I N 1.559 122.133 120.570 0.007 0.000 2.396 1179 I HA 0.235 4.405 4.170 0.000 0.000 0.289 1179 I C 1.163 177.286 176.117 0.010 0.000 1.056 1179 I CA 0.106 61.410 61.300 0.007 0.000 1.365 1179 I CB 1.412 39.414 38.000 0.004 0.000 1.407 1179 I HN 0.053 nan 8.210 nan 0.000 0.509 1180 S N 6.161 121.868 115.700 0.012 0.000 2.572 1180 S HA 0.249 4.719 4.470 0.000 0.000 0.228 1180 S C 0.605 175.218 174.600 0.021 0.000 0.963 1180 S CA -0.400 57.810 58.200 0.016 0.000 0.939 1180 S CB -0.190 63.019 63.200 0.015 0.000 0.804 1180 S HN 0.535 nan 8.310 nan 0.000 0.480 1181 I N 3.332 123.915 120.570 0.021 0.000 2.815 1181 I HA 0.075 4.245 4.170 0.000 0.000 0.291 1181 I C -2.540 173.605 176.117 0.046 0.000 1.209 1181 I CA -1.998 59.319 61.300 0.030 0.000 1.431 1181 I CB 0.892 38.905 38.000 0.022 0.000 1.351 1181 I HN -0.023 nan 8.210 nan 0.000 0.585 1182 P HA 0.177 nan 4.420 nan 0.000 0.264 1182 P C -1.030 176.336 177.300 0.109 0.000 1.193 1182 P CA 0.501 63.648 63.100 0.079 0.000 0.763 1182 P CB 0.350 32.108 31.700 0.097 0.000 0.810 1183 I N 2.828 123.444 120.570 0.076 0.000 2.545 1183 I HA 0.452 4.622 4.170 0.000 0.000 0.292 1183 I C -0.507 175.646 176.117 0.060 0.000 1.040 1183 I CA -0.992 60.357 61.300 0.081 0.000 1.068 1183 I CB 2.386 40.412 38.000 0.044 0.000 1.251 1183 I HN 0.053 nan 8.210 nan 0.000 0.424 1184 V N 5.201 125.165 119.914 0.083 0.000 2.588 1184 V HA 0.787 4.907 4.120 0.000 0.000 0.304 1184 V C 0.046 176.156 176.094 0.027 0.000 1.042 1184 V CA -0.162 62.165 62.300 0.046 0.000 0.877 1184 V CB 1.890 33.746 31.823 0.055 0.000 0.996 1184 V HN 0.832 nan 8.190 nan 0.000 0.425 1185 G N 5.237 114.034 108.800 -0.006 0.000 2.425 1185 G HA2 0.686 4.646 3.960 0.000 0.000 0.302 1185 G HA3 0.686 4.646 3.960 0.000 0.000 0.302 1185 G C -1.036 173.830 174.900 -0.057 0.000 1.159 1185 G CA -0.434 44.641 45.100 -0.040 0.000 0.865 1185 G HN 0.955 nan 8.290 nan 0.000 0.515 1186 I N -0.387 120.139 120.570 -0.074 0.000 2.827 1186 I HA 0.657 4.827 4.170 0.000 0.000 0.298 1186 I C -0.263 175.821 176.117 -0.054 0.000 1.235 1186 I CA -0.216 61.037 61.300 -0.078 0.000 1.021 1186 I CB 2.250 40.181 38.000 -0.115 0.000 1.259 1186 I HN 1.247 nan 8.210 nan 0.000 0.427 1187 G N 4.167 112.957 108.800 -0.017 0.000 3.199 1187 G HA2 0.382 4.342 3.960 0.000 0.000 0.680 1187 G HA3 0.382 4.342 3.960 0.000 0.000 0.680 1187 G C 0.395 175.367 174.900 0.121 0.000 1.197 1187 G CA -0.371 44.743 45.100 0.024 0.000 1.143 1187 G HN 1.812 nan 8.290 nan 0.000 0.492 1188 G N 0.473 109.354 108.800 0.134 0.000 2.258 1188 G HA2 -0.229 3.731 3.960 0.000 0.000 0.274 1188 G HA3 -0.229 3.731 3.960 0.000 0.000 0.274 1188 G C 0.619 175.686 174.900 0.278 0.000 1.021 1188 G CA 0.724 45.937 45.100 0.189 0.000 0.798 1188 G HN 1.553 nan 8.290 nan 0.000 0.507 1189 I N 1.570 122.304 120.570 0.273 0.000 2.441 1189 I HA 0.423 4.593 4.170 0.000 0.000 0.287 1189 I C 1.159 177.471 176.117 0.324 0.000 1.049 1189 I CA 0.421 61.920 61.300 0.331 0.000 1.381 1189 I CB 1.039 39.197 38.000 0.263 0.000 1.409 1189 I HN 0.331 nan 8.210 nan 0.000 0.523 1190 T N 2.368 117.079 114.554 0.260 0.000 2.888 1190 T HA 0.512 4.863 4.350 0.000 0.000 0.288 1190 T C 0.994 175.679 174.700 -0.026 0.000 1.063 1190 T CA -0.783 61.427 62.100 0.183 0.000 1.010 1190 T CB 1.464 70.334 68.868 0.004 0.000 1.214 1190 T HN 0.396 nan 8.240 nan 0.000 0.533 1191 I N 0.495 120.785 120.570 -0.466 0.000 2.454 1191 I HA -0.106 4.064 4.170 0.000 0.000 0.254 1191 I C 1.707 177.667 176.117 -0.262 0.000 1.156 1191 I CA 1.146 62.063 61.300 -0.640 0.000 1.433 1191 I CB -0.273 37.318 38.000 -0.683 0.000 1.082 1191 I HN 0.655 nan 8.210 nan 0.000 0.432 1192 D N 1.083 121.373 120.400 -0.183 0.000 2.194 1192 D HA -0.096 4.545 4.640 0.000 0.000 0.204 1192 D C 1.195 177.420 176.300 -0.125 0.000 0.964 1192 D CA 1.023 54.943 54.000 -0.134 0.000 0.846 1192 D CB -0.254 40.473 40.800 -0.121 0.000 0.962 1192 D HN 0.520 nan 8.370 nan 0.000 0.490 1193 N N -0.227 118.399 118.700 -0.122 0.000 2.204 1193 N HA 0.203 4.943 4.740 0.000 0.000 0.219 1193 N C 1.024 176.570 175.510 0.059 0.000 1.151 1193 N CA 0.052 53.026 53.050 -0.127 0.000 0.867 1193 N CB 0.281 38.488 38.487 -0.467 0.000 1.043 1193 N HN -0.081 nan 8.380 nan 0.000 0.516 1194 A N 0.773 123.628 122.820 0.057 0.000 1.897 1194 A HA 0.269 4.589 4.320 0.000 0.000 0.215 1194 A C 2.380 179.952 177.584 -0.021 0.000 1.181 1194 A CA 1.388 53.497 52.037 0.121 0.000 0.620 1194 A CB -1.090 18.037 19.000 0.213 0.000 0.821 1194 A HN 0.385 nan 8.150 nan 0.000 0.443 1195 A N 0.602 123.292 122.820 -0.217 0.000 1.884 1195 A HA -0.153 4.167 4.320 0.000 0.000 0.219 1195 A C 0.245 177.637 177.584 -0.320 0.000 1.197 1195 A CA 2.232 53.926 52.037 -0.572 0.000 0.637 1195 A CB -1.914 16.433 19.000 -1.089 0.000 0.827 1195 A HN 0.445 nan 8.150 nan 0.000 0.450 1196 P HA -0.111 nan 4.420 nan 0.000 0.217 1196 P C 1.531 178.832 177.300 0.003 0.000 1.148 1196 P CA 1.397 64.480 63.100 -0.027 0.000 0.828 1196 P CB -0.139 31.596 31.700 0.057 0.000 0.783 1197 V N -0.389 119.536 119.914 0.018 0.000 2.343 1197 V HA -0.211 3.909 4.120 0.000 0.000 0.247 1197 V C 2.288 178.387 176.094 0.007 0.000 1.051 1197 V CA 1.530 63.833 62.300 0.006 0.000 1.036 1197 V CB -1.025 30.809 31.823 0.019 0.000 0.654 1197 V HN 0.060 nan 8.190 nan 0.000 0.451 1198 I N -0.030 120.544 120.570 0.007 0.000 2.286 1198 I HA -0.201 3.969 4.170 0.000 0.000 0.245 1198 I C 2.588 178.739 176.117 0.056 0.000 1.104 1198 I CA 1.469 62.793 61.300 0.040 0.000 1.397 1198 I CB -1.304 36.739 38.000 0.072 0.000 1.072 1198 I HN 0.428 nan 8.210 nan 0.000 0.417 1199 Q N 0.667 120.495 119.800 0.046 0.000 2.170 1199 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 1199 Q C 2.282 178.313 176.000 0.051 0.000 0.976 1199 Q CA 1.701 57.550 55.803 0.076 0.000 0.858 1199 Q CB -0.225 28.558 28.738 0.075 0.000 0.907 1199 Q HN 0.531 nan 8.270 nan 0.000 0.433 1200 A N -0.132 122.706 122.820 0.031 0.000 2.121 1200 A HA 0.117 4.437 4.320 0.000 0.000 0.218 1200 A C 1.606 179.203 177.584 0.022 0.000 1.154 1200 A CA 1.294 53.344 52.037 0.021 0.000 0.679 1200 A CB -0.167 18.837 19.000 0.006 0.000 0.795 1200 A HN 0.507 nan 8.150 nan 0.000 0.458 1201 G N -2.967 105.850 108.800 0.028 0.000 2.227 1201 G HA2 0.244 4.205 3.960 0.000 0.000 0.168 1201 G HA3 0.244 4.205 3.960 0.000 0.000 0.168 1201 G C 0.373 175.289 174.900 0.026 0.000 1.006 1201 G CA 0.075 45.192 45.100 0.028 0.000 0.684 1201 G HN 1.364 nan 8.290 nan 0.000 0.489 1202 A N 0.360 123.194 122.820 0.023 0.000 2.406 1202 A HA 0.552 4.872 4.320 0.000 0.000 0.243 1202 A C 0.915 178.517 177.584 0.030 0.000 1.082 1202 A CA 0.721 52.772 52.037 0.022 0.000 0.786 1202 A CB 0.318 19.326 19.000 0.013 0.000 1.029 1202 A HN 0.164 nan 8.150 nan 0.000 0.495 1203 D N 0.221 120.637 120.400 0.025 0.000 2.349 1203 D HA 0.313 4.953 4.640 0.000 0.000 0.214 1203 D C 0.694 177.003 176.300 0.016 0.000 1.063 1203 D CA 1.358 55.371 54.000 0.021 0.000 0.847 1203 D CB 0.556 41.363 40.800 0.012 0.000 0.933 1203 D HN 0.786 nan 8.370 nan 0.000 0.513 1204 G N 0.129 108.941 108.800 0.020 0.000 2.349 1204 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 1204 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 1204 G C -1.530 173.384 174.900 0.024 0.000 1.380 1204 G CA -0.434 44.679 45.100 0.022 0.000 0.811 1204 G HN 0.049 nan 8.290 nan 0.000 0.519 1205 V N -2.422 117.504 119.914 0.020 0.000 2.823 1205 V HA 0.934 5.054 4.120 0.000 0.000 0.312 1205 V C -0.078 175.984 176.094 -0.053 0.000 1.072 1205 V CA -0.490 61.808 62.300 -0.003 0.000 0.937 1205 V CB 1.413 33.256 31.823 0.033 0.000 1.013 1205 V HN 1.406 nan 8.190 nan 0.000 0.430 1206 S N 5.182 120.828 115.700 -0.091 0.000 2.536 1206 S HA 0.941 5.411 4.470 0.000 0.000 0.298 1206 S C -0.590 173.906 174.600 -0.174 0.000 1.083 1206 S CA -0.667 57.429 58.200 -0.173 0.000 0.995 1206 S CB 1.506 64.494 63.200 -0.353 0.000 1.058 1206 S HN 1.531 nan 8.310 nan 0.000 0.488 1207 M N 4.045 123.550 119.600 -0.158 0.000 2.603 1207 M HA 0.505 4.985 4.480 0.000 0.000 0.275 1207 M C -1.629 174.702 176.300 0.052 0.000 1.226 1207 M CA -0.542 54.718 55.300 -0.067 0.000 0.870 1207 M CB 0.287 32.819 32.600 -0.113 0.000 1.716 1207 M HN 0.605 nan 8.290 nan 0.000 0.482 1208 I N 0.601 121.216 120.570 0.075 0.000 4.398 1208 I HA 0.091 4.261 4.170 0.000 0.000 0.240 1208 I C 2.113 178.373 176.117 0.239 0.000 1.053 1208 I CA 1.120 62.496 61.300 0.127 0.000 1.750 1208 I CB -0.227 37.768 38.000 -0.008 0.000 1.561 1208 I HN 0.913 nan 8.210 nan 0.000 0.454 1209 S N 2.122 117.908 115.700 0.143 0.000 2.383 1209 S HA -0.199 4.271 4.470 0.000 0.000 0.229 1209 S C 2.144 176.837 174.600 0.156 0.000 1.030 1209 S CA 1.177 59.460 58.200 0.138 0.000 1.002 1209 S CB -0.788 62.465 63.200 0.089 0.000 0.829 1209 S HN 0.436 nan 8.310 nan 0.000 0.467 1210 A N 1.275 124.205 122.820 0.183 0.000 2.032 1210 A HA 0.046 4.366 4.320 0.000 0.000 0.221 1210 A C 2.171 179.887 177.584 0.220 0.000 1.165 1210 A CA 1.651 53.826 52.037 0.231 0.000 0.645 1210 A CB -0.598 18.648 19.000 0.409 0.000 0.807 1210 A HN 0.670 nan 8.150 nan 0.000 0.453 1211 I N -1.328 119.346 120.570 0.174 0.000 3.194 1211 I HA -0.081 4.089 4.170 0.000 0.000 0.271 1211 I C 2.634 178.770 176.117 0.032 0.000 1.150 1211 I CA 0.966 62.271 61.300 0.008 0.000 1.440 1211 I CB -0.095 37.674 38.000 -0.386 0.000 1.276 1211 I HN 0.414 nan 8.210 nan 0.000 0.457 1212 S N 0.581 116.423 115.700 0.237 0.000 2.419 1212 S HA -0.198 4.272 4.470 0.000 0.000 0.233 1212 S C 1.589 176.283 174.600 0.156 0.000 1.016 1212 S CA 1.131 59.507 58.200 0.293 0.000 0.974 1212 S CB -0.316 63.113 63.200 0.381 0.000 0.786 1212 S HN 0.507 nan 8.310 nan 0.000 0.492 1213 Q N 0.654 120.525 119.800 0.120 0.000 2.179 1213 Q HA 0.541 4.881 4.340 0.000 0.000 0.213 1213 Q C 0.252 176.287 176.000 0.057 0.000 0.833 1213 Q CA -0.047 55.803 55.803 0.079 0.000 0.990 1213 Q CB 0.891 29.671 28.738 0.070 0.000 1.132 1213 Q HN 0.662 nan 8.270 nan 0.000 0.493 1214 A N 0.833 123.686 122.820 0.054 0.000 2.371 1214 A HA 0.086 4.406 4.320 0.000 0.000 0.257 1214 A C 0.729 178.327 177.584 0.023 0.000 1.089 1214 A CA -0.263 51.794 52.037 0.034 0.000 0.794 1214 A CB 0.505 19.523 19.000 0.029 0.000 1.029 1214 A HN 0.280 nan 8.150 nan 0.000 0.488 1215 E N 0.126 120.334 120.200 0.014 0.000 2.150 1215 E HA -0.127 4.223 4.350 0.000 0.000 0.193 1215 E C -0.335 176.270 176.600 0.008 0.000 0.985 1215 E CA 1.035 57.441 56.400 0.011 0.000 0.814 1215 E CB 0.243 29.947 29.700 0.006 0.000 0.752 1215 E HN 0.652 nan 8.360 nan 0.000 0.466 1216 D N -0.717 119.685 120.400 0.004 0.000 2.412 1216 D HA 0.123 4.763 4.640 0.000 0.000 0.276 1216 D C -2.176 174.120 176.300 -0.007 0.000 1.196 1216 D CA -2.186 51.814 54.000 -0.001 0.000 0.905 1216 D CB 1.207 42.005 40.800 -0.004 0.000 1.081 1216 D HN -0.205 nan 8.370 nan 0.000 0.502 1217 P HA -0.131 nan 4.420 nan 0.000 0.216 1217 P C 1.233 178.500 177.300 -0.056 0.000 1.150 1217 P CA 0.838 63.910 63.100 -0.048 0.000 0.837 1217 P CB 0.574 32.241 31.700 -0.055 0.000 0.786 1218 E N -0.060 120.122 120.200 -0.031 0.000 2.031 1218 E HA -0.178 4.172 4.350 0.000 0.000 0.193 1218 E C 2.011 178.607 176.600 -0.007 0.000 0.994 1218 E CA 1.958 58.346 56.400 -0.020 0.000 0.800 1218 E CB -0.286 29.409 29.700 -0.008 0.000 0.752 1218 E HN 0.241 nan 8.360 nan 0.000 0.447 1219 S N 0.466 116.163 115.700 -0.005 0.000 2.383 1219 S HA -0.079 4.391 4.470 0.000 0.000 0.227 1219 S C 2.193 176.795 174.600 0.002 0.000 1.026 1219 S CA 0.935 59.133 58.200 -0.002 0.000 0.981 1219 S CB -0.265 62.930 63.200 -0.009 0.000 0.818 1219 S HN 0.382 nan 8.310 nan 0.000 0.472 1220 A N 2.348 125.172 122.820 0.007 0.000 1.877 1220 A HA 0.240 4.560 4.320 0.000 0.000 0.216 1220 A C 2.571 180.244 177.584 0.149 0.000 1.186 1220 A CA 1.888 53.948 52.037 0.038 0.000 0.620 1220 A CB -1.537 17.497 19.000 0.057 0.000 0.822 1220 A HN 0.866 nan 8.150 nan 0.000 0.443 1221 A N -0.409 122.470 122.820 0.099 0.000 1.902 1221 A HA -0.164 4.156 4.320 0.000 0.000 0.217 1221 A C 2.253 179.918 177.584 0.135 0.000 1.181 1221 A CA 1.793 53.901 52.037 0.119 0.000 0.623 1221 A CB -0.501 18.491 19.000 -0.014 0.000 0.818 1221 A HN 0.570 nan 8.150 nan 0.000 0.443 1222 R N -0.037 120.506 120.500 0.072 0.000 2.081 1222 R HA -0.145 4.195 4.340 0.000 0.000 0.235 1222 R C 2.086 178.424 176.300 0.062 0.000 1.131 1222 R CA 1.883 58.017 56.100 0.058 0.000 0.960 1222 R CB -0.248 30.069 30.300 0.028 0.000 0.856 1222 R HN 0.517 nan 8.270 nan 0.000 0.436 1223 K N -0.539 119.879 120.400 0.031 0.000 2.057 1223 K HA -0.152 4.169 4.320 0.000 0.000 0.207 1223 K C 1.984 178.582 176.600 -0.003 0.000 1.049 1223 K CA 1.699 57.971 56.287 -0.025 0.000 0.931 1223 K CB -0.219 32.213 32.500 -0.113 0.000 0.714 1223 K HN 0.160 nan 8.250 nan 0.000 0.440 1224 F N 0.986 120.942 119.950 0.011 0.000 2.102 1224 F HA -0.217 4.311 4.527 0.000 0.000 0.298 1224 F C 2.728 178.550 175.800 0.036 0.000 1.105 1224 F CA 1.054 59.067 58.000 0.022 0.000 1.239 1224 F CB -0.045 38.965 39.000 0.018 0.000 0.991 1224 F HN -0.068 nan 8.300 nan 0.000 0.474 1225 R N 1.052 121.695 120.500 0.237 0.000 2.083 1225 R HA -0.179 4.161 4.340 0.000 0.000 0.237 1225 R C 1.899 178.270 176.300 0.118 0.000 1.137 1225 R CA 1.992 58.181 56.100 0.147 0.000 0.951 1225 R CB -0.654 29.707 30.300 0.103 0.000 0.851 1225 R HN 0.351 nan 8.270 nan 0.000 0.434 1226 E N -0.500 119.757 120.200 0.095 0.000 2.077 1226 E HA -0.224 4.126 4.350 0.000 0.000 0.193 1226 E C 1.894 178.555 176.600 0.102 0.000 0.989 1226 E CA 1.417 57.862 56.400 0.075 0.000 0.800 1226 E CB -0.151 29.578 29.700 0.047 0.000 0.746 1226 E HN 0.370 nan 8.360 nan 0.000 0.452 1227 E N 0.975 121.247 120.200 0.120 0.000 2.051 1227 E HA -0.177 4.173 4.350 0.000 0.000 0.192 1227 E C 1.921 178.676 176.600 0.258 0.000 0.991 1227 E CA 0.998 57.506 56.400 0.180 0.000 0.799 1227 E CB -0.025 29.738 29.700 0.105 0.000 0.748 1227 E HN 0.105 nan 8.360 nan 0.000 0.449 1228 I N 0.964 121.658 120.570 0.207 0.000 2.226 1228 I HA -0.233 3.937 4.170 0.000 0.000 0.245 1228 I C 2.336 178.556 176.117 0.173 0.000 1.100 1228 I CA 1.410 62.827 61.300 0.195 0.000 1.374 1228 I CB -1.410 36.686 38.000 0.161 0.000 1.057 1228 I HN 0.306 nan 8.210 nan 0.000 0.413 1229 Q N 0.137 120.015 119.800 0.129 0.000 2.084 1229 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 1229 Q C 2.214 178.257 176.000 0.073 0.000 0.978 1229 Q CA 2.254 58.109 55.803 0.087 0.000 0.844 1229 Q CB -0.299 28.477 28.738 0.063 0.000 0.898 1229 Q HN 0.477 nan 8.270 nan 0.000 0.426 1230 T N 0.123 114.722 114.554 0.075 0.000 2.684 1230 T HA -0.186 4.164 4.350 0.000 0.000 0.267 1230 T C 1.358 175.996 174.700 -0.104 0.000 1.036 1230 T CA 1.409 63.495 62.100 -0.024 0.000 1.148 1230 T CB -0.356 68.482 68.868 -0.051 0.000 0.863 1230 T HN 0.317 nan 8.240 nan 0.000 0.436 1231 Y N 1.154 121.473 120.300 0.031 0.000 2.457 1231 Y HA 0.133 4.683 4.550 0.000 0.000 0.292 1231 Y C 2.329 178.246 175.900 0.030 0.000 1.125 1231 Y CA 0.455 58.574 58.100 0.032 0.000 1.254 1231 Y CB -0.088 38.396 38.460 0.040 0.000 1.012 1231 Y HN 0.140 nan 8.280 nan 0.000 0.555 1232 K N -0.647 119.837 120.400 0.141 0.000 2.296 1232 K HA -0.067 4.253 4.320 0.000 0.000 0.200 1232 K C 1.957 178.586 176.600 0.047 0.000 1.048 1232 K CA 1.535 57.877 56.287 0.091 0.000 0.966 1232 K CB -0.177 32.370 32.500 0.078 0.000 0.754 1232 K HN 0.348 nan 8.250 nan 0.000 0.466 1233 T N -2.203 112.364 114.554 0.021 0.000 3.067 1233 T HA -0.004 4.346 4.350 0.000 0.000 0.261 1233 T C 1.674 176.366 174.700 -0.014 0.000 1.110 1233 T CA 0.636 62.736 62.100 -0.001 0.000 1.113 1233 T CB 0.090 68.948 68.868 -0.016 0.000 0.917 1233 T HN 0.153 nan 8.240 nan 0.000 0.499 1234 G N 1.962 110.748 108.800 -0.022 0.000 3.332 1234 G HA2 0.401 4.361 3.960 0.000 0.000 0.242 1234 G HA3 0.401 4.361 3.960 0.000 0.000 0.242 1234 G C 0.317 175.223 174.900 0.009 0.000 1.276 1234 G CA -0.747 44.336 45.100 -0.028 0.000 0.988 1234 G HN 0.822 nan 8.290 nan 0.000 0.517 1235 R N 0.000 120.511 120.500 0.018 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1235 R CB 0.000 30.324 30.300 0.040 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535