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 1g67_1_B DATA FIRST_RESID 1011 DATA SEQUENCE GIRMTRISRE MMKELLSVYF IMGSNNTKAD PVTVVQKALK GGATLYQFRE DATA SEQUENCE KGGDALTGEA RIKFAEKAQA ACREAGVPFI VNDDVELALN LKADGIHIGQ DATA SEQUENCE EDANAKEVRA AIGDMILGVA AHTMSEVKQA EEDGADYVGL GPIYPTETKK DATA SEQUENCE DTRAVQGVSL IEAVRRQGIS IPIVGIGGIT IDNAAPVIQA GADGVSMISA DATA SEQUENCE ISQAEDPESA ARKFREEIQT YKTGR 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 1011 G HA2 0.000 nan 3.960 nan 0.000 0.244 1011 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1011 G C 0.000 174.910 174.900 0.016 0.000 0.946 1011 G CA 0.000 45.108 45.100 0.013 0.000 0.502 1012 I N 1.062 121.640 120.570 0.013 0.000 2.710 1012 I HA 0.175 4.345 4.170 0.000 0.000 0.286 1012 I C 0.720 176.845 176.117 0.013 0.000 1.181 1012 I CA 0.348 61.656 61.300 0.014 0.000 1.430 1012 I CB 0.450 38.456 38.000 0.010 0.000 1.367 1012 I HN 0.203 nan 8.210 nan 0.000 0.577 1013 R N 6.124 126.633 120.500 0.015 0.000 2.407 1013 R HA 0.400 4.740 4.340 0.000 0.000 0.303 1013 R C 0.120 176.426 176.300 0.011 0.000 0.981 1013 R CA -0.777 55.331 56.100 0.013 0.000 0.905 1013 R CB 1.581 31.890 30.300 0.016 0.000 1.099 1013 R HN 0.555 nan 8.270 nan 0.000 0.459 1014 M N 0.910 120.515 119.600 0.009 0.000 2.333 1014 M HA 0.085 4.565 4.480 0.000 0.000 0.257 1014 M C 0.094 176.398 176.300 0.006 0.000 1.078 1014 M CA 0.396 55.700 55.300 0.007 0.000 1.005 1014 M CB 0.218 32.821 32.600 0.005 0.000 1.444 1014 M HN 0.657 nan 8.290 nan 0.000 0.496 1015 T N -1.786 112.773 114.554 0.007 0.000 2.894 1015 T HA 0.603 4.953 4.350 0.000 0.000 0.309 1015 T C -0.243 174.462 174.700 0.009 0.000 1.208 1015 T CA -0.927 61.177 62.100 0.007 0.000 1.016 1015 T CB 2.362 71.234 68.868 0.007 0.000 1.192 1015 T HN 0.098 nan 8.240 nan 0.000 0.491 1016 R N 0.912 121.417 120.500 0.009 0.000 2.643 1016 R HA 0.375 4.715 4.340 0.000 0.000 0.270 1016 R C 0.642 176.951 176.300 0.015 0.000 1.061 1016 R CA -0.568 55.539 56.100 0.012 0.000 1.107 1016 R CB 0.498 30.803 30.300 0.010 0.000 0.999 1016 R HN 0.700 nan 8.270 nan 0.000 0.460 1017 I N 1.866 122.448 120.570 0.021 0.000 2.815 1017 I HA -0.115 4.055 4.170 0.000 0.000 0.291 1017 I C 0.475 176.605 176.117 0.021 0.000 1.209 1017 I CA 0.493 61.806 61.300 0.021 0.000 1.431 1017 I CB 0.658 38.675 38.000 0.029 0.000 1.351 1017 I HN 0.735 nan 8.210 nan 0.000 0.585 1018 S N 6.888 122.598 115.700 0.017 0.000 2.592 1018 S HA 0.188 4.658 4.470 0.000 0.000 0.271 1018 S C 1.136 175.748 174.600 0.020 0.000 1.326 1018 S CA -0.490 57.719 58.200 0.016 0.000 1.024 1018 S CB 1.480 64.687 63.200 0.012 0.000 0.921 1018 S HN 0.863 nan 8.310 nan 0.000 0.527 1019 R N 0.891 121.403 120.500 0.021 0.000 2.091 1019 R HA -0.183 4.157 4.340 0.000 0.000 0.238 1019 R C 2.200 178.513 176.300 0.021 0.000 1.136 1019 R CA 1.992 58.107 56.100 0.026 0.000 0.959 1019 R CB -0.524 29.791 30.300 0.024 0.000 0.856 1019 R HN 0.955 nan 8.270 nan 0.000 0.437 1020 E N -0.263 119.946 120.200 0.015 0.000 2.077 1020 E HA -0.206 4.144 4.350 0.000 0.000 0.193 1020 E C 1.898 178.502 176.600 0.006 0.000 0.989 1020 E CA 1.410 57.816 56.400 0.011 0.000 0.800 1020 E CB 0.076 29.782 29.700 0.010 0.000 0.746 1020 E HN 0.279 nan 8.360 nan 0.000 0.452 1021 M N -0.145 119.458 119.600 0.005 0.000 2.200 1021 M HA -0.086 4.394 4.480 0.000 0.000 0.265 1021 M C 2.271 178.565 176.300 -0.011 0.000 1.066 1021 M CA 1.096 56.394 55.300 -0.002 0.000 1.127 1021 M CB -0.770 31.831 32.600 0.001 0.000 1.379 1021 M HN 0.269 nan 8.290 nan 0.000 0.420 1022 M N 0.784 120.383 119.600 -0.002 0.000 2.117 1022 M HA -0.135 4.345 4.480 0.000 0.000 0.262 1022 M C 1.889 178.167 176.300 -0.037 0.000 1.065 1022 M CA 1.852 57.145 55.300 -0.011 0.000 1.114 1022 M CB -0.307 32.316 32.600 0.039 0.000 1.361 1022 M HN 0.074 nan 8.290 nan 0.000 0.408 1023 K N -0.320 120.073 120.400 -0.012 0.000 2.147 1023 K HA -0.154 4.166 4.320 0.000 0.000 0.205 1023 K C 1.874 178.459 176.600 -0.025 0.000 1.049 1023 K CA 1.630 57.910 56.287 -0.012 0.000 0.936 1023 K CB -0.213 32.293 32.500 0.009 0.000 0.722 1023 K HN 0.543 nan 8.250 nan 0.000 0.446 1024 E N 0.775 120.961 120.200 -0.024 0.000 2.106 1024 E HA -0.119 4.232 4.350 0.000 0.000 0.192 1024 E C 1.960 178.531 176.600 -0.049 0.000 0.984 1024 E CA 0.732 57.118 56.400 -0.024 0.000 0.806 1024 E CB -0.012 29.678 29.700 -0.016 0.000 0.750 1024 E HN 0.246 nan 8.360 nan 0.000 0.458 1025 L N 0.654 121.828 121.223 -0.081 0.000 2.201 1025 L HA -0.129 4.211 4.340 0.000 0.000 0.212 1025 L C 2.217 178.965 176.870 -0.203 0.000 1.105 1025 L CA 0.636 55.396 54.840 -0.134 0.000 0.775 1025 L CB -0.222 41.738 42.059 -0.166 0.000 0.913 1025 L HN 0.164 nan 8.230 nan 0.000 0.440 1026 L N -1.255 119.851 121.223 -0.195 0.000 2.478 1026 L HA -0.079 4.261 4.340 0.000 0.000 0.223 1026 L C 2.521 179.357 176.870 -0.057 0.000 1.140 1026 L CA 0.009 54.733 54.840 -0.194 0.000 0.842 1026 L CB -0.412 41.550 42.059 -0.161 0.000 0.953 1026 L HN 0.175 nan 8.230 nan 0.000 0.452 1027 S N -0.083 115.599 115.700 -0.030 0.000 2.401 1027 S HA -0.182 4.289 4.470 0.000 0.000 0.236 1027 S C 0.954 175.576 174.600 0.036 0.000 1.058 1027 S CA 1.279 59.490 58.200 0.018 0.000 1.151 1027 S CB -0.164 63.046 63.200 0.017 0.000 1.049 1027 S HN 0.203 nan 8.310 nan 0.000 0.432 1028 V N 1.472 121.402 119.914 0.027 0.000 2.327 1028 V HA 0.287 4.407 4.120 0.000 0.000 0.272 1028 V C -1.300 174.846 176.094 0.086 0.000 1.019 1028 V CA -0.658 61.653 62.300 0.017 0.000 0.814 1028 V CB 0.914 32.749 31.823 0.020 0.000 1.040 1028 V HN 0.427 nan 8.190 nan 0.000 0.440 1029 Y N 5.876 126.131 120.300 -0.074 0.000 2.594 1029 Y HA 0.485 5.035 4.550 0.000 0.000 0.342 1029 Y C -0.509 175.400 175.900 0.015 0.000 1.010 1029 Y CA -2.122 55.946 58.100 -0.053 0.000 1.270 1029 Y CB 0.710 39.088 38.460 -0.137 0.000 1.125 1029 Y HN 0.543 nan 8.280 nan 0.000 0.513 1030 F N 6.732 126.798 119.950 0.194 0.000 2.427 1030 F HA 0.509 5.036 4.527 0.000 0.000 0.352 1030 F C -0.750 175.071 175.800 0.036 0.000 1.100 1030 F CA -1.310 56.746 58.000 0.093 0.000 1.191 1030 F CB 0.360 39.471 39.000 0.186 0.000 1.128 1030 F HN 0.312 nan 8.300 nan 0.000 0.533 1031 I N 7.688 127.900 120.570 -0.597 0.000 2.465 1031 I HA 0.481 4.651 4.170 0.000 0.000 0.291 1031 I C -0.509 175.104 176.117 -0.839 0.000 1.014 1031 I CA -0.626 60.237 61.300 -0.728 0.000 1.093 1031 I CB 1.878 39.543 38.000 -0.557 0.000 1.267 1031 I HN 0.624 nan 8.210 nan 0.000 0.431 1032 M N 3.696 122.927 119.600 -0.614 0.000 2.490 1032 M HA 0.584 5.064 4.480 0.000 0.000 0.286 1032 M C -1.574 174.681 176.300 -0.075 0.000 1.185 1032 M CA -0.354 54.759 55.300 -0.312 0.000 0.912 1032 M CB 2.678 35.098 32.600 -0.300 0.000 1.744 1032 M HN 0.714 nan 8.290 nan 0.000 0.494 1033 G N 0.096 108.890 108.800 -0.010 0.000 2.630 1033 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 1033 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 1033 G C 0.440 175.410 174.900 0.118 0.000 1.285 1033 G CA 0.004 45.138 45.100 0.057 0.000 0.958 1033 G HN 0.857 nan 8.290 nan 0.000 0.479 1034 S N -0.162 115.552 115.700 0.023 0.000 2.442 1034 S HA -0.154 4.316 4.470 0.000 0.000 0.236 1034 S C 1.489 176.030 174.600 -0.098 0.000 1.007 1034 S CA 1.527 59.598 58.200 -0.216 0.000 0.965 1034 S CB -0.268 62.647 63.200 -0.476 0.000 0.773 1034 S HN 0.652 nan 8.310 nan 0.000 0.504 1035 N N 1.260 119.927 118.700 -0.056 0.000 2.313 1035 N HA 0.104 4.844 4.740 0.000 0.000 0.207 1035 N C 0.056 175.557 175.510 -0.016 0.000 1.141 1035 N CA 0.009 53.036 53.050 -0.038 0.000 0.830 1035 N CB -1.060 37.404 38.487 -0.038 0.000 1.008 1035 N HN 0.632 nan 8.380 nan 0.000 0.481 1036 N N -1.281 117.421 118.700 0.003 0.000 2.205 1036 N HA 0.035 4.775 4.740 0.000 0.000 0.201 1036 N C -0.561 174.984 175.510 0.058 0.000 1.128 1036 N CA 0.021 53.087 53.050 0.027 0.000 0.867 1036 N CB 0.778 39.282 38.487 0.028 0.000 0.996 1036 N HN 0.108 nan 8.380 nan 0.000 0.503 1037 T N -0.984 113.599 114.554 0.048 0.000 2.889 1037 T HA 0.260 4.610 4.350 0.000 0.000 0.315 1037 T C -0.528 174.189 174.700 0.028 0.000 1.291 1037 T CA -0.602 61.532 62.100 0.058 0.000 1.028 1037 T CB 1.508 70.434 68.868 0.097 0.000 1.235 1037 T HN -0.163 nan 8.240 nan 0.000 0.491 1038 K N 1.114 121.531 120.400 0.028 0.000 2.374 1038 K HA 0.469 4.789 4.320 0.000 0.000 0.196 1038 K C 0.826 177.434 176.600 0.014 0.000 1.023 1038 K CA -0.178 56.117 56.287 0.014 0.000 1.103 1038 K CB 0.571 33.079 32.500 0.014 0.000 0.848 1038 K HN 0.587 nan 8.250 nan 0.000 0.528 1039 A N 1.378 124.214 122.820 0.027 0.000 2.274 1039 A HA 0.156 4.476 4.320 0.000 0.000 0.297 1039 A C -0.733 176.866 177.584 0.025 0.000 1.191 1039 A CA -0.484 51.570 52.037 0.028 0.000 0.889 1039 A CB 0.271 19.295 19.000 0.040 0.000 1.294 1039 A HN 0.145 nan 8.150 nan 0.000 0.506 1040 D N -0.359 120.059 120.400 0.029 0.000 2.382 1040 D HA 0.286 4.926 4.640 0.000 0.000 0.259 1040 D C -1.727 174.607 176.300 0.058 0.000 1.224 1040 D CA -1.128 52.889 54.000 0.028 0.000 0.894 1040 D CB 0.801 41.622 40.800 0.035 0.000 1.127 1040 D HN 0.064 nan 8.370 nan 0.000 0.487 1041 P HA -0.219 nan 4.420 nan 0.000 0.214 1041 P C 1.448 178.915 177.300 0.279 0.000 1.163 1041 P CA 0.686 63.844 63.100 0.097 0.000 0.889 1041 P CB 0.188 31.762 31.700 -0.210 0.000 0.790 1042 V N -0.650 119.438 119.914 0.290 0.000 2.343 1042 V HA -0.253 3.867 4.120 0.000 0.000 0.247 1042 V C 2.302 178.489 176.094 0.155 0.000 1.051 1042 V CA 2.584 65.053 62.300 0.282 0.000 1.036 1042 V CB -1.822 30.133 31.823 0.220 0.000 0.654 1042 V HN 0.214 nan 8.190 nan 0.000 0.451 1043 T N -0.013 114.610 114.554 0.116 0.000 2.746 1043 T HA -0.164 4.186 4.350 0.000 0.000 0.267 1043 T C 1.945 176.696 174.700 0.084 0.000 1.039 1043 T CA 1.623 63.770 62.100 0.078 0.000 1.142 1043 T CB -0.239 68.664 68.868 0.057 0.000 0.866 1043 T HN 0.303 nan 8.240 nan 0.000 0.444 1044 V N 1.204 121.191 119.914 0.123 0.000 2.343 1044 V HA -0.147 3.973 4.120 0.000 0.000 0.247 1044 V C 2.663 178.858 176.094 0.168 0.000 1.051 1044 V CA 1.289 63.672 62.300 0.139 0.000 1.036 1044 V CB -0.733 31.214 31.823 0.207 0.000 0.654 1044 V HN 0.318 nan 8.190 nan 0.000 0.451 1045 V N -0.303 119.744 119.914 0.222 0.000 2.295 1045 V HA -0.329 3.791 4.120 0.000 0.000 0.246 1045 V C 2.481 178.605 176.094 0.050 0.000 1.049 1045 V CA 2.133 64.535 62.300 0.171 0.000 1.024 1045 V CB -0.771 31.030 31.823 -0.036 0.000 0.648 1045 V HN 0.593 nan 8.190 nan 0.000 0.447 1046 Q N -0.197 119.622 119.800 0.032 0.000 2.084 1046 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 1046 Q C 2.346 178.349 176.000 0.005 0.000 0.978 1046 Q CA 1.619 57.427 55.803 0.009 0.000 0.844 1046 Q CB -0.250 28.497 28.738 0.014 0.000 0.898 1046 Q HN 0.607 nan 8.270 nan 0.000 0.426 1047 K N 0.393 120.797 120.400 0.007 0.000 2.057 1047 K HA -0.094 4.226 4.320 0.000 0.000 0.206 1047 K C 2.148 178.720 176.600 -0.047 0.000 1.050 1047 K CA 1.073 57.351 56.287 -0.014 0.000 0.935 1047 K CB -0.172 32.321 32.500 -0.011 0.000 0.715 1047 K HN 0.142 nan 8.250 nan 0.000 0.439 1048 A N 1.472 124.237 122.820 -0.091 0.000 1.902 1048 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1048 A C 2.124 179.673 177.584 -0.058 0.000 1.181 1048 A CA 1.274 53.199 52.037 -0.187 0.000 0.623 1048 A CB -0.611 18.100 19.000 -0.480 0.000 0.818 1048 A HN 0.147 nan 8.150 nan 0.000 0.443 1049 L N -0.848 120.375 121.223 0.001 0.000 2.056 1049 L HA -0.175 4.166 4.340 0.000 0.000 0.207 1049 L C 2.539 179.416 176.870 0.011 0.000 1.078 1049 L CA 1.648 56.505 54.840 0.028 0.000 0.749 1049 L CB -0.418 41.658 42.059 0.028 0.000 0.901 1049 L HN 0.326 nan 8.230 nan 0.000 0.433 1050 K N -0.036 120.364 120.400 0.000 0.000 2.147 1050 K HA -0.094 4.227 4.320 0.000 0.000 0.205 1050 K C 2.053 178.651 176.600 -0.002 0.000 1.049 1050 K CA 1.172 57.458 56.287 -0.001 0.000 0.936 1050 K CB -0.352 32.146 32.500 -0.003 0.000 0.722 1050 K HN 0.395 nan 8.250 nan 0.000 0.446 1051 G N -0.179 108.616 108.800 -0.008 0.000 2.511 1051 G HA2 -0.002 3.959 3.960 0.000 0.000 0.217 1051 G HA3 -0.002 3.959 3.960 0.000 0.000 0.217 1051 G C 0.903 175.809 174.900 0.009 0.000 1.133 1051 G CA 0.806 45.904 45.100 -0.004 0.000 0.792 1051 G HN 0.450 nan 8.290 nan 0.000 0.539 1052 G N -1.715 107.093 108.800 0.013 0.000 2.870 1052 G HA2 0.289 4.249 3.960 0.000 0.000 0.216 1052 G HA3 0.289 4.249 3.960 0.000 0.000 0.216 1052 G C 0.367 175.289 174.900 0.036 0.000 0.973 1052 G CA 0.096 45.211 45.100 0.025 0.000 0.807 1052 G HN 1.025 nan 8.290 nan 0.000 0.573 1053 A N 1.038 123.882 122.820 0.040 0.000 2.546 1053 A HA 0.535 4.855 4.320 0.000 0.000 0.243 1053 A C 1.609 179.238 177.584 0.074 0.000 1.063 1053 A CA 1.636 53.717 52.037 0.074 0.000 0.757 1053 A CB 0.236 19.316 19.000 0.133 0.000 0.991 1053 A HN 1.305 nan 8.150 nan 0.000 0.503 1054 T N -0.021 114.566 114.554 0.055 0.000 3.044 1054 T HA 0.415 4.765 4.350 0.000 0.000 0.250 1054 T C 0.127 174.819 174.700 -0.013 0.000 1.081 1054 T CA 0.415 62.524 62.100 0.015 0.000 1.040 1054 T CB -0.225 68.633 68.868 -0.015 0.000 0.962 1054 T HN 0.684 nan 8.240 nan 0.000 0.506 1055 L N 0.159 121.390 121.223 0.013 0.000 2.556 1055 L HA 0.641 4.981 4.340 0.000 0.000 0.257 1055 L C -2.195 174.793 176.870 0.196 0.000 0.955 1055 L CA -1.331 53.470 54.840 -0.064 0.000 0.850 1055 L CB 2.289 44.035 42.059 -0.521 0.000 1.398 1055 L HN 0.296 nan 8.230 nan 0.000 0.412 1056 Y N 2.630 122.994 120.300 0.106 0.000 2.442 1056 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 1056 Y C -1.222 174.766 175.900 0.147 0.000 0.976 1056 Y CA -0.371 57.851 58.100 0.203 0.000 1.040 1056 Y CB 1.725 40.313 38.460 0.213 0.000 1.228 1056 Y HN 0.719 nan 8.280 nan 0.000 0.451 1057 Q N 6.507 125.778 119.800 -0.882 0.000 2.333 1057 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 1057 Q C -1.906 173.393 176.000 -1.169 0.000 1.007 1057 Q CA -0.957 54.377 55.803 -0.783 0.000 0.810 1057 Q CB 1.261 29.756 28.738 -0.406 0.000 1.264 1057 Q HN 0.754 nan 8.270 nan 0.000 0.452 1058 F N 4.742 124.133 119.950 -0.933 0.000 2.438 1058 F HA 0.328 4.856 4.527 0.000 0.000 0.360 1058 F C -0.590 175.034 175.800 -0.294 0.000 1.118 1058 F CA -0.221 57.496 58.000 -0.472 0.000 1.164 1058 F CB 0.444 39.278 39.000 -0.276 0.000 1.131 1058 F HN 0.487 nan 8.300 nan 0.000 0.527 1059 R N 5.381 125.485 120.500 -0.660 0.000 2.412 1059 R HA 0.285 4.626 4.340 0.000 0.000 0.304 1059 R C -1.482 174.504 176.300 -0.524 0.000 1.066 1059 R CA -0.531 55.266 56.100 -0.505 0.000 0.923 1059 R CB 0.761 30.845 30.300 -0.360 0.000 1.156 1059 R HN 0.635 nan 8.270 nan 0.000 0.513 1060 E N 5.086 124.948 120.200 -0.563 0.000 2.255 1060 E HA 0.251 4.601 4.350 0.000 0.000 0.245 1060 E C -1.591 174.914 176.600 -0.159 0.000 0.909 1060 E CA -0.460 55.730 56.400 -0.350 0.000 0.747 1060 E CB 0.615 30.076 29.700 -0.399 0.000 1.215 1060 E HN 0.610 nan 8.360 nan 0.000 0.424 1061 K N 1.779 122.110 120.400 -0.116 0.000 2.578 1061 K HA 0.863 5.183 4.320 0.000 0.000 0.287 1061 K C -0.211 176.356 176.600 -0.054 0.000 1.010 1061 K CA -0.779 55.467 56.287 -0.068 0.000 0.889 1061 K CB 1.358 33.817 32.500 -0.069 0.000 1.514 1061 K HN 0.578 nan 8.250 nan 0.000 0.424 1062 G N -0.386 108.392 108.800 -0.037 0.000 2.422 1062 G HA2 0.083 4.043 3.960 0.000 0.000 0.607 1062 G HA3 0.083 4.043 3.960 0.000 0.000 0.607 1062 G C 0.573 175.460 174.900 -0.022 0.000 1.270 1062 G CA 0.082 45.163 45.100 -0.031 0.000 0.992 1062 G HN 1.008 nan 8.290 nan 0.000 0.499 1063 G N 0.397 109.185 108.800 -0.019 0.000 2.721 1063 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 1063 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 1063 G C 1.058 175.951 174.900 -0.012 0.000 1.265 1063 G CA 2.015 47.106 45.100 -0.014 0.000 0.796 1063 G HN 1.605 nan 8.290 nan 0.000 0.620 1064 D N 0.984 121.375 120.400 -0.015 0.000 2.722 1064 D HA 0.501 5.141 4.640 0.000 0.000 0.239 1064 D C 0.738 177.028 176.300 -0.018 0.000 1.249 1064 D CA 0.161 54.152 54.000 -0.015 0.000 0.830 1064 D CB 0.034 40.824 40.800 -0.017 0.000 1.025 1064 D HN 0.335 nan 8.370 nan 0.000 0.486 1065 A N 0.780 123.591 122.820 -0.015 0.000 2.386 1065 A HA 0.402 4.722 4.320 0.000 0.000 0.248 1065 A C 0.560 178.150 177.584 0.010 0.000 1.082 1065 A CA -0.478 51.551 52.037 -0.012 0.000 0.789 1065 A CB 0.445 19.435 19.000 -0.017 0.000 1.025 1065 A HN 0.424 nan 8.150 nan 0.000 0.490 1066 L N 1.136 122.377 121.223 0.031 0.000 2.452 1066 L HA 0.412 4.752 4.340 0.000 0.000 0.267 1066 L C 1.058 177.980 176.870 0.087 0.000 1.188 1066 L CA 0.082 54.959 54.840 0.062 0.000 0.821 1066 L CB 0.748 42.869 42.059 0.104 0.000 1.102 1066 L HN 0.980 nan 8.230 nan 0.000 0.470 1067 T N -1.344 113.257 114.554 0.078 0.000 2.838 1067 T HA 0.725 5.075 4.350 0.000 0.000 0.292 1067 T C 0.334 175.082 174.700 0.079 0.000 1.113 1067 T CA -0.157 61.989 62.100 0.077 0.000 1.008 1067 T CB 1.602 70.500 68.868 0.050 0.000 1.259 1067 T HN 0.999 nan 8.240 nan 0.000 0.520 1068 G N 0.899 109.742 108.800 0.072 0.000 2.594 1068 G HA2 -0.370 3.590 3.960 0.000 0.000 0.297 1068 G HA3 -0.370 3.590 3.960 0.000 0.000 0.297 1068 G C 0.751 175.695 174.900 0.073 0.000 1.273 1068 G CA 1.058 46.196 45.100 0.063 0.000 0.974 1068 G HN 1.225 nan 8.290 nan 0.000 0.552 1069 E N 0.411 120.647 120.200 0.059 0.000 2.118 1069 E HA -0.023 4.327 4.350 0.000 0.000 0.195 1069 E C 2.911 179.559 176.600 0.080 0.000 0.992 1069 E CA 1.893 58.328 56.400 0.059 0.000 0.804 1069 E CB -0.473 29.252 29.700 0.043 0.000 0.741 1069 E HN 0.908 nan 8.360 nan 0.000 0.458 1070 A N 1.674 124.545 122.820 0.083 0.000 1.908 1070 A HA -0.231 4.089 4.320 0.000 0.000 0.218 1070 A C 2.225 179.915 177.584 0.177 0.000 1.181 1070 A CA 1.680 53.779 52.037 0.104 0.000 0.627 1070 A CB -0.628 18.416 19.000 0.074 0.000 0.818 1070 A HN 0.274 nan 8.150 nan 0.000 0.445 1071 R N -0.189 120.424 120.500 0.189 0.000 2.073 1071 R HA -0.079 4.261 4.340 0.000 0.000 0.234 1071 R C 1.984 178.448 176.300 0.274 0.000 1.134 1071 R CA 1.808 58.087 56.100 0.298 0.000 0.952 1071 R CB -0.416 30.033 30.300 0.249 0.000 0.850 1071 R HN 0.540 nan 8.270 nan 0.000 0.433 1072 I N 1.178 121.837 120.570 0.150 0.000 2.226 1072 I HA -0.276 3.894 4.170 0.000 0.000 0.245 1072 I C 2.231 178.366 176.117 0.030 0.000 1.100 1072 I CA 1.164 62.501 61.300 0.062 0.000 1.374 1072 I CB -0.274 37.752 38.000 0.043 0.000 1.057 1072 I HN 0.108 nan 8.210 nan 0.000 0.413 1073 K N 0.418 120.866 120.400 0.080 0.000 2.097 1073 K HA -0.168 4.152 4.320 0.000 0.000 0.206 1073 K C 2.054 178.728 176.600 0.124 0.000 1.049 1073 K CA 1.397 57.728 56.287 0.073 0.000 0.933 1073 K CB -0.694 31.857 32.500 0.085 0.000 0.717 1073 K HN 0.234 nan 8.250 nan 0.000 0.442 1074 F N 1.864 121.843 119.950 0.050 0.000 2.146 1074 F HA -0.094 4.433 4.527 0.000 0.000 0.298 1074 F C 2.092 177.908 175.800 0.027 0.000 1.096 1074 F CA 1.017 59.078 58.000 0.102 0.000 1.275 1074 F CB -0.580 38.557 39.000 0.228 0.000 1.008 1074 F HN -0.007 nan 8.300 nan 0.000 0.480 1075 A N 0.264 122.872 122.820 -0.353 0.000 1.902 1075 A HA -0.200 4.120 4.320 0.000 0.000 0.217 1075 A C 2.158 179.421 177.584 -0.534 0.000 1.181 1075 A CA 1.839 53.344 52.037 -0.887 0.000 0.623 1075 A CB -0.899 17.498 19.000 -1.005 0.000 0.818 1075 A HN 0.548 nan 8.150 nan 0.000 0.443 1076 E N -0.216 119.786 120.200 -0.329 0.000 2.110 1076 E HA -0.181 4.170 4.350 0.000 0.000 0.193 1076 E C 2.034 178.473 176.600 -0.269 0.000 0.988 1076 E CA 1.288 57.514 56.400 -0.290 0.000 0.804 1076 E CB -0.144 29.460 29.700 -0.160 0.000 0.745 1076 E HN 0.579 nan 8.360 nan 0.000 0.458 1077 K N 0.427 120.719 120.400 -0.179 0.000 2.097 1077 K HA -0.052 4.268 4.320 0.000 0.000 0.205 1077 K C 2.177 178.668 176.600 -0.182 0.000 1.050 1077 K CA 0.930 57.148 56.287 -0.114 0.000 0.938 1077 K CB -0.041 32.475 32.500 0.026 0.000 0.718 1077 K HN 0.034 nan 8.250 nan 0.000 0.442 1078 A N 1.278 123.924 122.820 -0.290 0.000 1.930 1078 A HA -0.215 4.105 4.320 0.000 0.000 0.217 1078 A C 2.097 179.488 177.584 -0.321 0.000 1.175 1078 A CA 1.284 53.156 52.037 -0.275 0.000 0.627 1078 A CB -0.432 18.433 19.000 -0.225 0.000 0.815 1078 A HN 0.323 nan 8.150 nan 0.000 0.443 1079 Q N -0.563 118.829 119.800 -0.679 0.000 2.124 1079 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 1079 Q C 2.160 177.895 176.000 -0.442 0.000 0.977 1079 Q CA 1.402 56.597 55.803 -1.013 0.000 0.850 1079 Q CB -0.309 27.615 28.738 -1.357 0.000 0.901 1079 Q HN 0.619 nan 8.270 nan 0.000 0.429 1080 A N 0.599 123.231 122.820 -0.314 0.000 1.933 1080 A HA -0.099 4.221 4.320 0.000 0.000 0.218 1080 A C 2.242 179.749 177.584 -0.128 0.000 1.175 1080 A CA 1.544 53.471 52.037 -0.183 0.000 0.628 1080 A CB -0.846 18.071 19.000 -0.138 0.000 0.814 1080 A HN 0.534 nan 8.150 nan 0.000 0.444 1081 A N -0.975 121.768 122.820 -0.129 0.000 1.902 1081 A HA -0.164 4.156 4.320 0.000 0.000 0.217 1081 A C 2.289 179.836 177.584 -0.062 0.000 1.181 1081 A CA 1.665 53.652 52.037 -0.084 0.000 0.623 1081 A CB -1.246 17.699 19.000 -0.091 0.000 0.818 1081 A HN 0.595 nan 8.150 nan 0.000 0.443 1082 C N -1.182 118.081 119.300 -0.062 0.000 2.425 1082 C HA -0.046 4.414 4.460 0.000 0.000 0.277 1082 C C 2.800 177.791 174.990 0.001 0.000 1.280 1082 C CA 1.157 60.185 59.018 0.017 0.000 1.744 1082 C CB -1.277 26.542 27.740 0.133 0.000 1.989 1082 C HN 0.740 nan 8.230 nan 0.000 0.491 1083 R N 1.298 121.773 120.500 -0.043 0.000 2.081 1083 R HA -0.155 4.185 4.340 0.000 0.000 0.235 1083 R C 1.987 178.272 176.300 -0.025 0.000 1.131 1083 R CA 1.757 57.835 56.100 -0.036 0.000 0.960 1083 R CB -0.287 29.974 30.300 -0.065 0.000 0.856 1083 R HN 0.606 nan 8.270 nan 0.000 0.436 1084 E N -0.214 119.967 120.200 -0.031 0.000 2.110 1084 E HA -0.157 4.194 4.350 0.000 0.000 0.193 1084 E C 1.651 178.246 176.600 -0.010 0.000 0.988 1084 E CA 1.235 57.622 56.400 -0.021 0.000 0.804 1084 E CB -0.035 29.650 29.700 -0.025 0.000 0.745 1084 E HN 0.491 nan 8.360 nan 0.000 0.458 1085 A N 0.286 123.103 122.820 -0.004 0.000 2.218 1085 A HA 0.301 4.621 4.320 0.000 0.000 0.209 1085 A C 1.578 179.170 177.584 0.013 0.000 1.168 1085 A CA 0.599 52.640 52.037 0.006 0.000 0.804 1085 A CB -0.146 18.862 19.000 0.013 0.000 0.834 1085 A HN 0.285 nan 8.150 nan 0.000 0.482 1086 G N -0.799 108.008 108.800 0.012 0.000 2.246 1086 G HA2 -0.136 3.824 3.960 0.000 0.000 0.273 1086 G HA3 -0.136 3.824 3.960 0.000 0.000 0.273 1086 G C -0.108 174.809 174.900 0.027 0.000 1.055 1086 G CA 0.342 45.451 45.100 0.015 0.000 0.851 1086 G HN 0.893 nan 8.290 nan 0.000 0.500 1087 V N 0.208 120.149 119.914 0.045 0.000 2.604 1087 V HA 0.554 4.674 4.120 0.000 0.000 0.305 1087 V C -1.855 174.299 176.094 0.099 0.000 1.043 1087 V CA -1.901 60.438 62.300 0.065 0.000 0.888 1087 V CB 2.309 34.185 31.823 0.088 0.000 0.995 1087 V HN 0.127 nan 8.190 nan 0.000 0.429 1088 P HA 0.164 nan 4.420 nan 0.000 0.269 1088 P C -1.097 176.333 177.300 0.217 0.000 1.209 1088 P CA -0.008 63.160 63.100 0.113 0.000 0.776 1088 P CB 0.280 32.002 31.700 0.036 0.000 0.876 1089 F N 4.255 124.253 119.950 0.081 0.000 2.388 1089 F HA 0.509 5.037 4.527 0.000 0.000 0.358 1089 F C -0.753 175.106 175.800 0.098 0.000 1.122 1089 F CA -0.661 57.422 58.000 0.138 0.000 1.056 1089 F CB 0.298 39.361 39.000 0.105 0.000 1.155 1089 F HN 0.118 nan 8.300 nan 0.000 0.461 1090 I N 6.691 127.057 120.570 -0.340 0.000 2.441 1090 I HA 0.410 4.580 4.170 0.000 0.000 0.295 1090 I C -0.856 174.971 176.117 -0.483 0.000 0.994 1090 I CA -1.204 59.937 61.300 -0.264 0.000 1.144 1090 I CB 1.897 39.890 38.000 -0.011 0.000 1.314 1090 I HN 0.226 nan 8.210 nan 0.000 0.445 1091 V N 4.863 124.616 119.914 -0.269 0.000 2.483 1091 V HA 0.261 4.381 4.120 0.000 0.000 0.295 1091 V C -0.066 176.013 176.094 -0.025 0.000 1.035 1091 V CA -0.666 61.545 62.300 -0.148 0.000 0.896 1091 V CB 1.778 33.585 31.823 -0.026 0.000 0.986 1091 V HN 0.698 nan 8.190 nan 0.000 0.447 1092 N N 3.460 122.147 118.700 -0.022 0.000 2.498 1092 N HA 0.261 5.001 4.740 0.000 0.000 0.287 1092 N C 0.476 175.995 175.510 0.016 0.000 1.097 1092 N CA 0.216 53.265 53.050 -0.002 0.000 0.973 1092 N CB 0.940 39.375 38.487 -0.087 0.000 1.153 1092 N HN 0.715 nan 8.380 nan 0.000 0.472 1093 D N -0.370 120.043 120.400 0.022 0.000 4.082 1093 D HA -0.273 4.367 4.640 0.000 0.000 0.219 1093 D C -0.579 175.730 176.300 0.015 0.000 1.343 1093 D CA 1.582 55.587 54.000 0.009 0.000 2.348 1093 D CB -1.007 39.794 40.800 0.001 0.000 1.236 1093 D HN 0.680 nan 8.370 nan 0.000 0.406 1094 D N 1.268 121.691 120.400 0.038 0.000 2.416 1094 D HA 0.176 4.816 4.640 0.000 0.000 0.240 1094 D C 1.505 177.831 176.300 0.042 0.000 1.250 1094 D CA 0.035 54.064 54.000 0.048 0.000 0.967 1094 D CB 0.685 41.534 40.800 0.082 0.000 1.059 1094 D HN 0.026 nan 8.370 nan 0.000 0.512 1095 V N 3.915 123.842 119.914 0.023 0.000 2.343 1095 V HA -0.273 3.847 4.120 0.000 0.000 0.247 1095 V C 2.063 178.173 176.094 0.027 0.000 1.051 1095 V CA 1.553 63.864 62.300 0.018 0.000 1.036 1095 V CB -0.351 31.474 31.823 0.004 0.000 0.654 1095 V HN 0.409 nan 8.190 nan 0.000 0.451 1096 E N 0.322 120.539 120.200 0.028 0.000 2.058 1096 E HA -0.224 4.126 4.350 0.000 0.000 0.194 1096 E C 1.934 178.557 176.600 0.040 0.000 0.997 1096 E CA 1.179 57.597 56.400 0.029 0.000 0.801 1096 E CB -0.626 29.091 29.700 0.028 0.000 0.746 1096 E HN 0.455 nan 8.360 nan 0.000 0.450 1097 L N 0.479 121.734 121.223 0.054 0.000 2.046 1097 L HA -0.073 4.267 4.340 0.000 0.000 0.208 1097 L C 2.072 178.986 176.870 0.072 0.000 1.077 1097 L CA 2.033 56.913 54.840 0.067 0.000 0.747 1097 L CB -0.894 41.224 42.059 0.098 0.000 0.896 1097 L HN 0.125 nan 8.230 nan 0.000 0.432 1098 A N -0.552 122.311 122.820 0.073 0.000 1.908 1098 A HA -0.193 4.127 4.320 0.000 0.000 0.218 1098 A C 2.262 179.888 177.584 0.069 0.000 1.181 1098 A CA 2.144 54.228 52.037 0.079 0.000 0.627 1098 A CB -0.895 18.137 19.000 0.053 0.000 0.818 1098 A HN 0.510 nan 8.150 nan 0.000 0.445 1099 L N -0.460 120.791 121.223 0.047 0.000 2.027 1099 L HA -0.167 4.173 4.340 0.000 0.000 0.206 1099 L C 2.295 179.184 176.870 0.032 0.000 1.074 1099 L CA 1.153 56.014 54.840 0.035 0.000 0.745 1099 L CB -0.656 41.417 42.059 0.024 0.000 0.898 1099 L HN 0.362 nan 8.230 nan 0.000 0.433 1100 N N 0.334 119.052 118.700 0.031 0.000 2.166 1100 N HA -0.132 4.608 4.740 0.000 0.000 0.186 1100 N C 1.794 177.313 175.510 0.015 0.000 1.019 1100 N CA 1.278 54.341 53.050 0.021 0.000 0.856 1100 N CB -0.172 38.327 38.487 0.020 0.000 0.993 1100 N HN 0.341 nan 8.380 nan 0.000 0.426 1101 L N 0.480 121.720 121.223 0.028 0.000 2.558 1101 L HA 0.125 4.465 4.340 0.000 0.000 0.225 1101 L C 0.160 177.041 176.870 0.018 0.000 1.128 1101 L CA 0.135 54.982 54.840 0.011 0.000 0.868 1101 L CB -0.109 41.972 42.059 0.036 0.000 1.006 1101 L HN 0.054 nan 8.230 nan 0.000 0.454 1102 K N -0.049 120.375 120.400 0.040 0.000 3.125 1102 K HA -0.165 4.156 4.320 0.000 0.000 0.268 1102 K C 0.338 176.988 176.600 0.084 0.000 1.078 1102 K CA 0.253 56.565 56.287 0.042 0.000 0.775 1102 K CB -1.612 30.896 32.500 0.013 0.000 1.253 1102 K HN 0.362 nan 8.250 nan 0.000 0.486 1103 A N 0.630 123.539 122.820 0.148 0.000 2.386 1103 A HA 0.081 4.401 4.320 0.000 0.000 0.246 1103 A C 1.077 178.762 177.584 0.169 0.000 1.089 1103 A CA 0.117 52.316 52.037 0.269 0.000 0.790 1103 A CB 0.255 19.421 19.000 0.277 0.000 1.042 1103 A HN 0.302 nan 8.150 nan 0.000 0.497 1104 D N -0.144 120.369 120.400 0.189 0.000 2.347 1104 D HA 0.254 4.894 4.640 0.000 0.000 0.213 1104 D C 0.794 177.142 176.300 0.081 0.000 0.985 1104 D CA 1.578 55.647 54.000 0.114 0.000 0.879 1104 D CB 0.355 41.226 40.800 0.118 0.000 0.919 1104 D HN 0.744 nan 8.370 nan 0.000 0.526 1105 G N 0.085 108.929 108.800 0.074 0.000 2.495 1105 G HA2 0.463 4.424 3.960 0.000 0.000 0.294 1105 G HA3 0.463 4.424 3.960 0.000 0.000 0.294 1105 G C -2.083 172.843 174.900 0.043 0.000 1.397 1105 G CA -0.641 44.496 45.100 0.063 0.000 0.790 1105 G HN 0.030 nan 8.290 nan 0.000 0.486 1106 I N -0.731 119.867 120.570 0.045 0.000 2.686 1106 I HA 0.754 4.924 4.170 0.000 0.000 0.295 1106 I C -1.368 174.769 176.117 0.033 0.000 1.114 1106 I CA -0.939 60.378 61.300 0.029 0.000 1.038 1106 I CB 2.300 40.299 38.000 -0.001 0.000 1.238 1106 I HN 0.720 nan 8.210 nan 0.000 0.420 1107 H N 6.914 125.974 119.070 -0.017 0.000 2.505 1107 H HA 0.806 5.362 4.556 0.000 0.000 0.338 1107 H C -1.047 174.246 175.328 -0.058 0.000 1.057 1107 H CA -0.559 55.470 56.048 -0.032 0.000 1.202 1107 H CB 1.243 31.025 29.762 0.034 0.000 1.466 1107 H HN 0.581 nan 8.280 nan 0.000 0.499 1108 I N 1.945 122.202 120.570 -0.522 0.000 2.785 1108 I HA 0.826 4.996 4.170 0.000 0.000 0.302 1108 I C -0.182 175.773 176.117 -0.271 0.000 1.069 1108 I CA -1.141 60.003 61.300 -0.259 0.000 1.045 1108 I CB 2.369 40.260 38.000 -0.182 0.000 1.236 1108 I HN 0.668 nan 8.210 nan 0.000 0.429 1109 G N 1.904 110.643 108.800 -0.101 0.000 2.820 1109 G HA2 0.292 4.252 3.960 0.000 0.000 0.291 1109 G HA3 0.292 4.252 3.960 0.000 0.000 0.291 1109 G C 0.055 174.920 174.900 -0.058 0.000 1.323 1109 G CA -0.383 44.683 45.100 -0.056 0.000 1.055 1109 G HN 0.650 nan 8.290 nan 0.000 0.520 1110 Q N -0.703 119.075 119.800 -0.037 0.000 2.291 1110 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 1110 Q C 1.364 177.345 176.000 -0.031 0.000 0.976 1110 Q CA 1.086 56.869 55.803 -0.032 0.000 0.875 1110 Q CB 0.188 28.915 28.738 -0.018 0.000 0.927 1110 Q HN 0.598 nan 8.270 nan 0.000 0.450 1111 E N 0.195 120.377 120.200 -0.030 0.000 2.476 1111 E HA 0.073 4.423 4.350 0.000 0.000 0.196 1111 E C -0.233 176.352 176.600 -0.026 0.000 1.029 1111 E CA -0.012 56.373 56.400 -0.026 0.000 0.896 1111 E CB 0.420 30.105 29.700 -0.024 0.000 1.012 1111 E HN 0.215 nan 8.360 nan 0.000 0.475 1112 D N 0.042 120.422 120.400 -0.033 0.000 2.530 1112 D HA 0.391 5.031 4.640 0.000 0.000 0.282 1112 D C 0.245 176.524 176.300 -0.035 0.000 1.204 1112 D CA -0.609 53.371 54.000 -0.033 0.000 1.093 1112 D CB 0.348 41.124 40.800 -0.039 0.000 1.154 1112 D HN 0.046 nan 8.370 nan 0.000 0.593 1113 A N 0.631 123.430 122.820 -0.035 0.000 2.520 1113 A HA -0.009 4.312 4.320 0.000 0.000 0.235 1113 A C 0.666 178.224 177.584 -0.043 0.000 1.065 1113 A CA -0.066 51.951 52.037 -0.033 0.000 0.764 1113 A CB -0.222 18.760 19.000 -0.029 0.000 1.002 1113 A HN 0.476 nan 8.150 nan 0.000 0.502 1114 N N 1.647 120.325 118.700 -0.036 0.000 2.447 1114 N HA 0.096 4.836 4.740 0.000 0.000 0.263 1114 N C 1.269 176.750 175.510 -0.048 0.000 1.226 1114 N CA 0.602 53.628 53.050 -0.039 0.000 0.906 1114 N CB 0.939 39.408 38.487 -0.030 0.000 1.060 1114 N HN 0.643 nan 8.380 nan 0.000 0.468 1115 A N 5.434 128.218 122.820 -0.060 0.000 1.948 1115 A HA -0.191 4.129 4.320 0.000 0.000 0.220 1115 A C 2.064 179.615 177.584 -0.055 0.000 1.177 1115 A CA 1.439 53.433 52.037 -0.071 0.000 0.636 1115 A CB -0.217 18.733 19.000 -0.085 0.000 0.815 1115 A HN 0.847 nan 8.150 nan 0.000 0.449 1116 K N -0.537 119.837 120.400 -0.042 0.000 2.057 1116 K HA -0.149 4.171 4.320 0.000 0.000 0.206 1116 K C 1.994 178.576 176.600 -0.029 0.000 1.050 1116 K CA 1.591 57.858 56.287 -0.033 0.000 0.935 1116 K CB -0.187 32.297 32.500 -0.027 0.000 0.715 1116 K HN 0.628 nan 8.250 nan 0.000 0.439 1117 E N 0.439 120.622 120.200 -0.028 0.000 2.077 1117 E HA -0.154 4.196 4.350 0.000 0.000 0.193 1117 E C 2.031 178.616 176.600 -0.024 0.000 0.989 1117 E CA 1.137 57.523 56.400 -0.023 0.000 0.800 1117 E CB 0.051 29.739 29.700 -0.021 0.000 0.746 1117 E HN 0.029 nan 8.360 nan 0.000 0.452 1118 V N 1.046 120.941 119.914 -0.033 0.000 2.358 1118 V HA -0.241 3.879 4.120 0.000 0.000 0.246 1118 V C 2.329 178.405 176.094 -0.032 0.000 1.047 1118 V CA 1.813 64.093 62.300 -0.034 0.000 1.035 1118 V CB -0.438 31.355 31.823 -0.050 0.000 0.658 1118 V HN 0.129 nan 8.190 nan 0.000 0.452 1119 R N 1.279 121.757 120.500 -0.037 0.000 2.103 1119 R HA -0.168 4.173 4.340 0.000 0.000 0.242 1119 R C 2.098 178.386 176.300 -0.020 0.000 1.142 1119 R CA 2.107 58.188 56.100 -0.031 0.000 0.960 1119 R CB -0.885 29.395 30.300 -0.034 0.000 0.858 1119 R HN 0.459 nan 8.270 nan 0.000 0.439 1120 A N -0.359 122.451 122.820 -0.018 0.000 1.968 1120 A HA 0.114 4.434 4.320 0.000 0.000 0.217 1120 A C 2.240 179.819 177.584 -0.009 0.000 1.169 1120 A CA 1.365 53.395 52.037 -0.012 0.000 0.638 1120 A CB -0.670 18.323 19.000 -0.012 0.000 0.812 1120 A HN 0.481 nan 8.150 nan 0.000 0.446 1121 A N 0.241 123.055 122.820 -0.009 0.000 2.067 1121 A HA 0.147 4.467 4.320 0.000 0.000 0.217 1121 A C 1.817 179.400 177.584 -0.002 0.000 1.156 1121 A CA 1.095 53.129 52.037 -0.005 0.000 0.683 1121 A CB -0.556 18.441 19.000 -0.006 0.000 0.808 1121 A HN 0.930 nan 8.150 nan 0.000 0.455 1122 I N -4.488 116.080 120.570 -0.003 0.000 3.904 1122 I HA 0.473 4.643 4.170 0.000 0.000 0.333 1122 I C 1.089 177.209 176.117 0.005 0.000 1.361 1122 I CA 0.234 61.536 61.300 0.002 0.000 1.116 1122 I CB -0.539 37.462 38.000 0.001 0.000 1.028 1122 I HN 0.319 nan 8.210 nan 0.000 0.398 1123 G N 2.804 111.605 108.800 0.002 0.000 2.591 1123 G HA2 -0.339 3.621 3.960 0.000 0.000 0.298 1123 G HA3 -0.339 3.621 3.960 0.000 0.000 0.298 1123 G C 0.152 175.054 174.900 0.004 0.000 1.195 1123 G CA 0.740 45.842 45.100 0.003 0.000 0.989 1123 G HN 0.497 nan 8.290 nan 0.000 0.551 1124 D N 1.415 121.819 120.400 0.008 0.000 2.427 1124 D HA 0.303 4.943 4.640 0.000 0.000 0.224 1124 D C 1.367 177.677 176.300 0.016 0.000 1.157 1124 D CA -0.002 54.004 54.000 0.009 0.000 0.828 1124 D CB -0.036 40.770 40.800 0.010 0.000 0.974 1124 D HN 0.372 nan 8.370 nan 0.000 0.498 1125 M N 0.238 119.848 119.600 0.017 0.000 2.219 1125 M HA 0.121 4.601 4.480 0.000 0.000 0.307 1125 M C 0.755 177.072 176.300 0.029 0.000 1.116 1125 M CA 0.085 55.402 55.300 0.027 0.000 1.181 1125 M CB 1.104 33.722 32.600 0.029 0.000 1.410 1125 M HN -0.182 nan 8.290 nan 0.000 0.454 1126 I N 2.197 122.795 120.570 0.047 0.000 2.618 1126 I HA 0.033 4.203 4.170 0.000 0.000 0.284 1126 I C -0.537 175.609 176.117 0.048 0.000 1.146 1126 I CA -0.152 61.190 61.300 0.070 0.000 1.425 1126 I CB 0.398 38.465 38.000 0.112 0.000 1.383 1126 I HN 0.374 nan 8.210 nan 0.000 0.562 1127 L N 7.139 128.360 121.223 -0.003 0.000 2.349 1127 L HA 0.720 5.060 4.340 0.000 0.000 0.278 1127 L C -0.140 176.527 176.870 -0.337 0.000 0.996 1127 L CA 0.083 54.854 54.840 -0.114 0.000 0.825 1127 L CB 1.424 43.417 42.059 -0.110 0.000 1.243 1127 L HN 0.540 nan 8.230 nan 0.000 0.412 1128 G N 4.177 112.656 108.800 -0.534 0.000 2.416 1128 G HA2 0.650 4.611 3.960 0.000 0.000 0.329 1128 G HA3 0.650 4.611 3.960 0.000 0.000 0.329 1128 G C -1.667 172.683 174.900 -0.916 0.000 1.173 1128 G CA -0.516 43.840 45.100 -1.240 0.000 0.929 1128 G HN 0.500 nan 8.290 nan 0.000 0.475 1129 V N 1.017 120.506 119.914 -0.709 0.000 2.638 1129 V HA 0.681 4.801 4.120 0.000 0.000 0.306 1129 V C 0.413 176.374 176.094 -0.222 0.000 1.052 1129 V CA -0.955 61.053 62.300 -0.487 0.000 0.885 1129 V CB 1.614 33.273 31.823 -0.274 0.000 0.999 1129 V HN 1.125 nan 8.190 nan 0.000 0.424 1130 A N 3.625 126.371 122.820 -0.123 0.000 2.366 1130 A HA 0.858 5.178 4.320 0.000 0.000 0.272 1130 A C 0.238 177.843 177.584 0.035 0.000 1.135 1130 A CA 0.262 52.354 52.037 0.093 0.000 0.804 1130 A CB 0.485 19.583 19.000 0.164 0.000 1.064 1130 A HN 1.485 nan 8.150 nan 0.000 0.499 1131 A N 1.343 124.201 122.820 0.064 0.000 2.454 1131 A HA 0.669 4.990 4.320 0.000 0.000 0.302 1131 A C -0.252 177.403 177.584 0.118 0.000 1.079 1131 A CA -0.339 51.735 52.037 0.061 0.000 0.731 1131 A CB 1.018 20.035 19.000 0.028 0.000 1.299 1131 A HN 1.149 nan 8.150 nan 0.000 0.413 1132 H N 0.207 119.272 119.070 -0.008 0.000 3.360 1132 H HA 0.306 4.862 4.556 0.000 0.000 0.262 1132 H C 0.355 175.676 175.328 -0.012 0.000 1.149 1132 H CA 1.214 57.256 56.048 -0.010 0.000 1.181 1132 H CB 0.744 30.499 29.762 -0.011 0.000 1.564 1132 H HN 0.834 nan 8.280 nan 0.000 0.565 1133 T N -3.445 111.081 114.554 -0.047 0.000 2.883 1133 T HA 0.201 4.551 4.350 0.000 0.000 0.296 1133 T C 1.063 175.734 174.700 -0.049 0.000 1.117 1133 T CA -0.659 61.391 62.100 -0.084 0.000 1.006 1133 T CB 1.635 70.484 68.868 -0.032 0.000 1.191 1133 T HN 0.037 nan 8.240 nan 0.000 0.508 1134 M N 1.630 121.200 119.600 -0.050 0.000 2.108 1134 M HA 0.007 4.487 4.480 0.000 0.000 0.261 1134 M C 2.409 178.697 176.300 -0.021 0.000 1.066 1134 M CA 2.259 57.539 55.300 -0.033 0.000 1.107 1134 M CB -1.087 31.494 32.600 -0.031 0.000 1.356 1134 M HN 0.802 nan 8.290 nan 0.000 0.406 1135 S N -0.350 115.340 115.700 -0.018 0.000 2.382 1135 S HA -0.174 4.296 4.470 0.000 0.000 0.228 1135 S C 1.771 176.365 174.600 -0.011 0.000 1.027 1135 S CA 1.762 59.954 58.200 -0.012 0.000 0.991 1135 S CB -0.355 62.840 63.200 -0.009 0.000 0.823 1135 S HN 0.690 nan 8.310 nan 0.000 0.469 1136 E N -0.012 120.184 120.200 -0.007 0.000 2.150 1136 E HA -0.062 4.288 4.350 0.000 0.000 0.193 1136 E C 2.117 178.710 176.600 -0.012 0.000 0.985 1136 E CA 1.159 57.555 56.400 -0.006 0.000 0.814 1136 E CB -0.113 29.593 29.700 0.010 0.000 0.752 1136 E HN 0.376 nan 8.360 nan 0.000 0.466 1137 V N 1.697 121.605 119.914 -0.010 0.000 2.307 1137 V HA -0.258 3.862 4.120 0.000 0.000 0.245 1137 V C 2.090 178.176 176.094 -0.013 0.000 1.045 1137 V CA 1.756 64.051 62.300 -0.009 0.000 1.024 1137 V CB -0.340 31.480 31.823 -0.006 0.000 0.651 1137 V HN 0.177 nan 8.190 nan 0.000 0.449 1138 K N -0.315 120.077 120.400 -0.012 0.000 2.097 1138 K HA -0.246 4.075 4.320 0.000 0.000 0.206 1138 K C 2.262 178.852 176.600 -0.016 0.000 1.049 1138 K CA 1.544 57.824 56.287 -0.012 0.000 0.933 1138 K CB -0.177 32.316 32.500 -0.011 0.000 0.717 1138 K HN 0.322 nan 8.250 nan 0.000 0.442 1139 Q N 0.956 120.745 119.800 -0.018 0.000 2.119 1139 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 1139 Q C 1.854 177.835 176.000 -0.031 0.000 0.972 1139 Q CA 1.742 57.531 55.803 -0.023 0.000 0.847 1139 Q CB -0.222 28.503 28.738 -0.022 0.000 0.903 1139 Q HN 0.295 nan 8.270 nan 0.000 0.433 1140 A N 0.413 123.210 122.820 -0.037 0.000 1.902 1140 A HA -0.239 4.081 4.320 0.000 0.000 0.217 1140 A C 2.052 179.607 177.584 -0.048 0.000 1.181 1140 A CA 1.735 53.739 52.037 -0.055 0.000 0.623 1140 A CB -0.778 18.183 19.000 -0.065 0.000 0.818 1140 A HN 0.605 nan 8.150 nan 0.000 0.443 1141 E N -0.375 119.806 120.200 -0.032 0.000 2.077 1141 E HA -0.259 4.091 4.350 0.000 0.000 0.193 1141 E C 2.031 178.618 176.600 -0.022 0.000 0.989 1141 E CA 1.401 57.788 56.400 -0.022 0.000 0.800 1141 E CB -0.175 29.519 29.700 -0.011 0.000 0.746 1141 E HN 0.760 nan 8.360 nan 0.000 0.452 1142 E N 0.006 120.193 120.200 -0.021 0.000 2.150 1142 E HA -0.193 4.158 4.350 0.000 0.000 0.193 1142 E C 1.168 177.754 176.600 -0.024 0.000 0.985 1142 E CA 1.359 57.748 56.400 -0.019 0.000 0.814 1142 E CB 0.092 29.782 29.700 -0.017 0.000 0.752 1142 E HN 0.245 nan 8.360 nan 0.000 0.466 1143 D N -0.904 119.477 120.400 -0.032 0.000 2.347 1143 D HA 0.018 4.658 4.640 0.000 0.000 0.215 1143 D C 1.026 177.302 176.300 -0.040 0.000 0.976 1143 D CA 1.100 55.078 54.000 -0.037 0.000 0.884 1143 D CB 0.583 41.355 40.800 -0.047 0.000 0.915 1143 D HN 0.398 nan 8.370 nan 0.000 0.526 1144 G N -0.010 108.767 108.800 -0.038 0.000 2.135 1144 G HA2 -0.109 3.851 3.960 0.000 0.000 0.183 1144 G HA3 -0.109 3.851 3.960 0.000 0.000 0.183 1144 G C 0.409 175.279 174.900 -0.050 0.000 1.004 1144 G CA -0.017 45.061 45.100 -0.036 0.000 0.677 1144 G HN 0.553 nan 8.290 nan 0.000 0.512 1145 A N -0.028 122.751 122.820 -0.070 0.000 2.425 1145 A HA 0.566 4.886 4.320 0.000 0.000 0.249 1145 A C 1.119 178.663 177.584 -0.066 0.000 1.084 1145 A CA 0.694 52.666 52.037 -0.109 0.000 0.781 1145 A CB 0.372 19.282 19.000 -0.150 0.000 1.019 1145 A HN 0.193 nan 8.150 nan 0.000 0.490 1146 D N -0.620 119.743 120.400 -0.062 0.000 2.327 1146 D HA 0.141 4.781 4.640 0.000 0.000 0.205 1146 D C -0.218 176.163 176.300 0.135 0.000 0.989 1146 D CA 1.532 55.556 54.000 0.039 0.000 0.873 1146 D CB 0.157 41.006 40.800 0.082 0.000 0.955 1146 D HN 0.680 nan 8.370 nan 0.000 0.515 1147 Y N -1.091 119.222 120.300 0.021 0.000 2.624 1147 Y HA 0.465 5.016 4.550 0.000 0.000 0.334 1147 Y C -1.392 174.542 175.900 0.057 0.000 1.155 1147 Y CA -1.679 56.447 58.100 0.043 0.000 1.046 1147 Y CB 0.893 39.389 38.460 0.061 0.000 1.316 1147 Y HN -0.245 nan 8.280 nan 0.000 0.457 1148 V N -0.173 119.886 119.914 0.242 0.000 2.680 1148 V HA 1.010 5.130 4.120 0.000 0.000 0.309 1148 V C -0.037 176.254 176.094 0.328 0.000 1.052 1148 V CA -0.429 61.959 62.300 0.146 0.000 0.908 1148 V CB 1.414 33.278 31.823 0.068 0.000 1.001 1148 V HN 1.463 nan 8.190 nan 0.000 0.431 1149 G N 4.302 113.287 108.800 0.309 0.000 2.347 1149 G HA2 0.634 4.595 3.960 0.000 0.000 0.314 1149 G HA3 0.634 4.595 3.960 0.000 0.000 0.314 1149 G C -0.789 174.198 174.900 0.145 0.000 1.126 1149 G CA -0.676 44.588 45.100 0.273 0.000 0.929 1149 G HN 0.791 nan 8.290 nan 0.000 0.441 1150 L N 2.492 123.773 121.223 0.096 0.000 2.307 1150 L HA 0.875 5.215 4.340 0.000 0.000 0.284 1150 L C 0.714 177.606 176.870 0.037 0.000 1.023 1150 L CA -0.468 54.409 54.840 0.062 0.000 0.810 1150 L CB 1.779 43.858 42.059 0.034 0.000 1.231 1150 L HN 0.770 nan 8.230 nan 0.000 0.423 1151 G N 3.124 111.965 108.800 0.069 0.000 2.317 1151 G HA2 0.236 4.196 3.960 0.000 0.000 0.293 1151 G HA3 0.236 4.196 3.960 0.000 0.000 0.293 1151 G C -3.278 171.692 174.900 0.118 0.000 1.287 1151 G CA -0.628 44.500 45.100 0.047 0.000 0.850 1151 G HN 0.303 nan 8.290 nan 0.000 0.515 1152 P HA 0.316 nan 4.420 nan 0.000 0.276 1152 P C 0.750 178.028 177.300 -0.036 0.000 1.235 1152 P CA -0.285 62.817 63.100 0.004 0.000 0.772 1152 P CB 1.334 33.037 31.700 0.005 0.000 0.871 1153 I N 2.276 122.765 120.570 -0.134 0.000 2.233 1153 I HA -0.076 4.094 4.170 0.000 0.000 0.243 1153 I C 1.021 176.870 176.117 -0.447 0.000 1.093 1153 I CA 1.360 62.437 61.300 -0.372 0.000 1.380 1153 I CB -1.003 36.630 38.000 -0.612 0.000 1.067 1153 I HN 0.346 nan 8.210 nan 0.000 0.413 1154 Y N -0.386 119.932 120.300 0.030 0.000 2.633 1154 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 1154 Y C -2.220 173.693 175.900 0.022 0.000 1.045 1154 Y CA -2.708 55.408 58.100 0.026 0.000 1.098 1154 Y CB 0.465 38.942 38.460 0.029 0.000 1.296 1154 Y HN -0.198 nan 8.280 nan 0.000 0.494 1155 P HA 0.057 nan 4.420 nan 0.000 0.268 1155 P C -0.590 176.764 177.300 0.090 0.000 1.205 1155 P CA 0.220 63.383 63.100 0.104 0.000 0.771 1155 P CB 0.743 32.490 31.700 0.078 0.000 0.858 1156 T N 1.140 115.727 114.554 0.055 0.000 2.916 1156 T HA 0.291 4.641 4.350 0.000 0.000 0.305 1156 T C -0.085 174.627 174.700 0.021 0.000 1.119 1156 T CA -0.525 61.600 62.100 0.041 0.000 1.008 1156 T CB 0.957 69.846 68.868 0.034 0.000 1.129 1156 T HN 0.195 nan 8.240 nan 0.000 0.480 1157 E N 2.026 122.236 120.200 0.017 0.000 2.562 1157 E HA 0.143 4.493 4.350 0.000 0.000 0.214 1157 E C 1.511 178.112 176.600 0.001 0.000 0.979 1157 E CA 0.185 56.590 56.400 0.008 0.000 1.002 1157 E CB 0.522 30.228 29.700 0.010 0.000 1.048 1157 E HN 0.713 nan 8.360 nan 0.000 0.488 1158 T N 1.190 115.745 114.554 0.000 0.000 2.777 1158 T HA -0.078 4.272 4.350 0.000 0.000 0.266 1158 T C 1.102 175.786 174.700 -0.025 0.000 1.040 1158 T CA 1.103 63.197 62.100 -0.010 0.000 1.141 1158 T CB 0.272 69.134 68.868 -0.010 0.000 0.868 1158 T HN -0.053 nan 8.240 nan 0.000 0.444 1159 K N 1.034 121.417 120.400 -0.029 0.000 2.358 1159 K HA 0.255 4.575 4.320 0.000 0.000 0.260 1159 K C 0.463 177.045 176.600 -0.030 0.000 0.956 1159 K CA -0.676 55.589 56.287 -0.038 0.000 0.834 1159 K CB 0.869 33.339 32.500 -0.051 0.000 1.102 1159 K HN -0.242 nan 8.250 nan 0.000 0.431 1160 K N 1.615 121.998 120.400 -0.029 0.000 2.098 1160 K HA 0.011 4.331 4.320 0.000 0.000 0.203 1160 K C -0.149 176.432 176.600 -0.030 0.000 1.051 1160 K CA 0.918 57.190 56.287 -0.024 0.000 0.957 1160 K CB 0.248 32.735 32.500 -0.021 0.000 0.738 1160 K HN 0.646 nan 8.250 nan 0.000 0.447 1161 D N 3.000 123.379 120.400 -0.036 0.000 2.801 1161 D HA 0.009 4.649 4.640 0.000 0.000 0.232 1161 D C 0.153 176.419 176.300 -0.056 0.000 1.128 1161 D CA 0.227 54.202 54.000 -0.042 0.000 1.003 1161 D CB 0.017 40.794 40.800 -0.038 0.000 1.110 1161 D HN 0.207 nan 8.370 nan 0.000 0.477 1162 T N -1.934 112.584 114.554 -0.061 0.000 2.943 1162 T HA 0.471 4.821 4.350 0.000 0.000 0.284 1162 T C 0.703 175.328 174.700 -0.126 0.000 1.015 1162 T CA -1.042 61.005 62.100 -0.087 0.000 1.042 1162 T CB 2.344 71.173 68.868 -0.066 0.000 1.055 1162 T HN -0.102 nan 8.240 nan 0.000 0.500 1163 R N 0.533 120.898 120.500 -0.224 0.000 2.652 1163 R HA 0.626 4.966 4.340 0.000 0.000 0.271 1163 R C 0.691 176.857 176.300 -0.224 0.000 1.129 1163 R CA -0.564 55.318 56.100 -0.363 0.000 1.200 1163 R CB -0.126 29.605 30.300 -0.948 0.000 1.146 1163 R HN 0.961 nan 8.270 nan 0.000 0.581 1164 A N 0.752 123.499 122.820 -0.122 0.000 2.498 1164 A HA 0.066 4.386 4.320 0.000 0.000 0.239 1164 A C 0.301 177.957 177.584 0.120 0.000 1.068 1164 A CA -0.275 51.786 52.037 0.039 0.000 0.766 1164 A CB 0.221 19.281 19.000 0.099 0.000 1.003 1164 A HN 0.472 nan 8.150 nan 0.000 0.497 1165 V N 2.811 122.770 119.914 0.074 0.000 2.673 1165 V HA 0.087 4.207 4.120 0.000 0.000 0.303 1165 V C 1.088 177.225 176.094 0.071 0.000 1.046 1165 V CA 1.397 63.738 62.300 0.068 0.000 1.126 1165 V CB 0.718 32.573 31.823 0.053 0.000 0.934 1165 V HN 1.054 nan 8.190 nan 0.000 0.487 1166 Q N 5.208 125.031 119.800 0.039 0.000 2.164 1166 Q HA 0.426 4.766 4.340 0.000 0.000 0.226 1166 Q C 0.886 176.849 176.000 -0.061 0.000 0.813 1166 Q CA 0.189 55.984 55.803 -0.013 0.000 0.978 1166 Q CB 0.648 29.354 28.738 -0.053 0.000 1.149 1166 Q HN 1.294 nan 8.270 nan 0.000 0.489 1167 G N 1.875 110.615 108.800 -0.100 0.000 2.582 1167 G HA2 -0.383 3.577 3.960 0.000 0.000 0.288 1167 G HA3 -0.383 3.577 3.960 0.000 0.000 0.288 1167 G C 0.557 175.353 174.900 -0.173 0.000 1.247 1167 G CA 0.874 45.881 45.100 -0.155 0.000 0.972 1167 G HN 0.767 nan 8.290 nan 0.000 0.557 1168 V N -2.225 117.617 119.914 -0.119 0.000 3.342 1168 V HA 0.561 4.681 4.120 0.000 0.000 0.322 1168 V C 2.153 178.210 176.094 -0.062 0.000 1.370 1168 V CA 1.605 63.849 62.300 -0.093 0.000 1.170 1168 V CB 0.016 31.799 31.823 -0.067 0.000 1.101 1168 V HN 1.276 nan 8.190 nan 0.000 0.442 1169 S N 1.139 116.802 115.700 -0.062 0.000 2.359 1169 S HA -0.191 4.279 4.470 0.000 0.000 0.224 1169 S C 1.793 176.359 174.600 -0.057 0.000 1.035 1169 S CA 2.442 60.611 58.200 -0.052 0.000 1.018 1169 S CB -0.302 62.866 63.200 -0.054 0.000 0.876 1169 S HN 0.653 nan 8.310 nan 0.000 0.448 1170 L N 1.514 122.692 121.223 -0.075 0.000 2.056 1170 L HA 0.138 4.479 4.340 0.000 0.000 0.207 1170 L C 2.025 178.868 176.870 -0.045 0.000 1.078 1170 L CA 1.532 56.328 54.840 -0.073 0.000 0.749 1170 L CB -0.668 41.330 42.059 -0.102 0.000 0.901 1170 L HN 0.419 nan 8.230 nan 0.000 0.433 1171 I N -0.499 120.047 120.570 -0.039 0.000 2.163 1171 I HA -0.321 3.850 4.170 0.000 0.000 0.243 1171 I C 2.377 178.484 176.117 -0.017 0.000 1.085 1171 I CA 1.623 62.910 61.300 -0.021 0.000 1.347 1171 I CB -0.443 37.544 38.000 -0.021 0.000 1.044 1171 I HN 0.339 nan 8.210 nan 0.000 0.408 1172 E N 0.936 121.123 120.200 -0.022 0.000 2.077 1172 E HA -0.225 4.125 4.350 0.000 0.000 0.193 1172 E C 2.364 178.954 176.600 -0.015 0.000 0.989 1172 E CA 1.341 57.731 56.400 -0.016 0.000 0.800 1172 E CB -0.233 29.456 29.700 -0.018 0.000 0.746 1172 E HN 0.537 nan 8.360 nan 0.000 0.452 1173 A N 1.028 123.835 122.820 -0.022 0.000 1.902 1173 A HA -0.146 4.174 4.320 0.000 0.000 0.217 1173 A C 2.520 180.095 177.584 -0.016 0.000 1.181 1173 A CA 1.180 53.204 52.037 -0.021 0.000 0.623 1173 A CB -0.662 18.320 19.000 -0.031 0.000 0.818 1173 A HN 0.112 nan 8.150 nan 0.000 0.443 1174 V N 0.222 120.127 119.914 -0.015 0.000 2.295 1174 V HA -0.235 3.885 4.120 0.000 0.000 0.246 1174 V C 2.738 178.831 176.094 -0.002 0.000 1.049 1174 V CA 2.079 64.374 62.300 -0.008 0.000 1.024 1174 V CB -0.772 31.049 31.823 -0.003 0.000 0.648 1174 V HN 0.453 nan 8.190 nan 0.000 0.447 1175 R N 0.061 120.561 120.500 -0.001 0.000 2.092 1175 R HA -0.011 4.329 4.340 0.000 0.000 0.231 1175 R C 2.305 178.605 176.300 0.001 0.000 1.119 1175 R CA 0.980 57.082 56.100 0.003 0.000 0.970 1175 R CB -0.716 29.587 30.300 0.005 0.000 0.864 1175 R HN 0.486 nan 8.270 nan 0.000 0.440 1176 R N 0.673 121.171 120.500 -0.003 0.000 2.120 1176 R HA -0.089 4.251 4.340 0.000 0.000 0.234 1176 R C 1.893 178.191 176.300 -0.003 0.000 1.123 1176 R CA 1.079 57.177 56.100 -0.003 0.000 0.975 1176 R CB -0.066 30.230 30.300 -0.006 0.000 0.866 1176 R HN 0.379 nan 8.270 nan 0.000 0.446 1177 Q N -0.829 118.969 119.800 -0.003 0.000 2.444 1177 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 1177 Q C 0.670 176.670 176.000 -0.001 0.000 0.948 1177 Q CA 0.499 56.300 55.803 -0.003 0.000 0.946 1177 Q CB 0.822 29.557 28.738 -0.005 0.000 1.027 1177 Q HN 0.569 nan 8.270 nan 0.000 0.513 1178 G N 1.286 110.087 108.800 0.001 0.000 2.143 1178 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 1178 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 1178 G C 0.111 175.014 174.900 0.005 0.000 0.981 1178 G CA -0.228 44.874 45.100 0.004 0.000 0.665 1178 G HN 0.320 nan 8.290 nan 0.000 0.528 1179 I N 2.102 122.675 120.570 0.005 0.000 2.452 1179 I HA 0.268 4.438 4.170 0.000 0.000 0.287 1179 I C 1.600 177.725 176.117 0.012 0.000 1.079 1179 I CA 0.565 61.869 61.300 0.007 0.000 1.387 1179 I CB 1.376 39.380 38.000 0.005 0.000 1.404 1179 I HN 0.260 nan 8.210 nan 0.000 0.522 1180 S N 6.327 122.036 115.700 0.015 0.000 2.557 1180 S HA 0.212 4.682 4.470 0.000 0.000 0.223 1180 S C 0.557 175.173 174.600 0.027 0.000 0.969 1180 S CA -0.495 57.717 58.200 0.020 0.000 0.927 1180 S CB -0.143 63.067 63.200 0.017 0.000 0.806 1180 S HN 0.595 nan 8.310 nan 0.000 0.489 1181 I N 2.840 123.428 120.570 0.029 0.000 2.815 1181 I HA 0.156 4.326 4.170 0.000 0.000 0.291 1181 I C -2.495 173.659 176.117 0.062 0.000 1.209 1181 I CA -1.955 59.371 61.300 0.042 0.000 1.431 1181 I CB 0.823 38.845 38.000 0.037 0.000 1.351 1181 I HN 0.047 nan 8.210 nan 0.000 0.585 1182 P HA 0.191 nan 4.420 nan 0.000 0.267 1182 P C -1.014 176.368 177.300 0.137 0.000 1.205 1182 P CA 0.487 63.647 63.100 0.100 0.000 0.765 1182 P CB 0.355 32.126 31.700 0.118 0.000 0.828 1183 I N 2.842 123.475 120.570 0.104 0.000 2.509 1183 I HA 0.462 4.632 4.170 0.000 0.000 0.293 1183 I C -0.479 175.697 176.117 0.098 0.000 1.020 1183 I CA -1.010 60.360 61.300 0.116 0.000 1.088 1183 I CB 2.398 40.442 38.000 0.074 0.000 1.267 1183 I HN 0.050 nan 8.210 nan 0.000 0.430 1184 V N 5.081 125.072 119.914 0.128 0.000 2.588 1184 V HA 0.773 4.893 4.120 0.000 0.000 0.304 1184 V C 0.052 176.191 176.094 0.073 0.000 1.042 1184 V CA -0.169 62.186 62.300 0.091 0.000 0.877 1184 V CB 1.875 33.761 31.823 0.104 0.000 0.996 1184 V HN 0.838 nan 8.190 nan 0.000 0.425 1185 G N 5.357 114.181 108.800 0.040 0.000 2.448 1185 G HA2 0.678 4.639 3.960 0.000 0.000 0.285 1185 G HA3 0.678 4.639 3.960 0.000 0.000 0.285 1185 G C -0.996 173.898 174.900 -0.010 0.000 1.176 1185 G CA -0.404 44.701 45.100 0.008 0.000 0.852 1185 G HN 0.952 nan 8.290 nan 0.000 0.530 1186 I N -0.351 120.202 120.570 -0.029 0.000 2.913 1186 I HA 0.658 4.829 4.170 0.000 0.000 0.302 1186 I C -0.254 175.847 176.117 -0.026 0.000 1.246 1186 I CA -0.228 61.046 61.300 -0.043 0.000 1.010 1186 I CB 2.266 40.213 38.000 -0.089 0.000 1.259 1186 I HN 1.256 nan 8.210 nan 0.000 0.434 1187 G N 4.085 112.888 108.800 0.004 0.000 3.199 1187 G HA2 0.381 4.341 3.960 0.000 0.000 0.680 1187 G HA3 0.381 4.341 3.960 0.000 0.000 0.680 1187 G C 0.416 175.401 174.900 0.142 0.000 1.197 1187 G CA -0.367 44.756 45.100 0.038 0.000 1.143 1187 G HN 1.844 nan 8.290 nan 0.000 0.492 1188 G N 0.469 109.356 108.800 0.145 0.000 2.203 1188 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 1188 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 1188 G C 0.640 175.701 174.900 0.269 0.000 1.012 1188 G CA 0.725 45.942 45.100 0.195 0.000 0.749 1188 G HN 1.579 nan 8.290 nan 0.000 0.512 1189 I N 1.607 122.346 120.570 0.281 0.000 2.496 1189 I HA 0.435 4.605 4.170 0.000 0.000 0.285 1189 I C 1.146 177.450 176.117 0.313 0.000 1.080 1189 I CA 0.499 61.996 61.300 0.330 0.000 1.404 1189 I CB 1.027 39.201 38.000 0.290 0.000 1.403 1189 I HN 0.330 nan 8.210 nan 0.000 0.539 1190 T N 2.253 116.967 114.554 0.266 0.000 2.888 1190 T HA 0.508 4.858 4.350 0.000 0.000 0.288 1190 T C 1.027 175.776 174.700 0.082 0.000 1.063 1190 T CA -0.792 61.439 62.100 0.220 0.000 1.010 1190 T CB 1.464 70.354 68.868 0.037 0.000 1.214 1190 T HN 0.396 nan 8.240 nan 0.000 0.533 1191 I N 1.175 121.559 120.570 -0.310 0.000 2.335 1191 I HA -0.134 4.036 4.170 0.000 0.000 0.251 1191 I C 2.497 178.522 176.117 -0.154 0.000 1.129 1191 I CA 1.913 62.902 61.300 -0.518 0.000 1.402 1191 I CB -0.284 37.368 38.000 -0.580 0.000 1.069 1191 I HN 0.842 nan 8.210 nan 0.000 0.424 1192 D N 1.156 121.494 120.400 -0.103 0.000 2.277 1192 D HA -0.166 4.474 4.640 0.000 0.000 0.208 1192 D C 1.130 177.398 176.300 -0.052 0.000 0.962 1192 D CA 1.085 55.047 54.000 -0.063 0.000 0.865 1192 D CB -0.371 40.384 40.800 -0.075 0.000 0.939 1192 D HN 0.483 nan 8.370 nan 0.000 0.510 1193 N N -0.266 118.402 118.700 -0.054 0.000 2.235 1193 N HA 0.255 4.996 4.740 0.000 0.000 0.231 1193 N C 1.123 176.700 175.510 0.111 0.000 1.177 1193 N CA 0.201 53.206 53.050 -0.075 0.000 0.874 1193 N CB 0.390 38.625 38.487 -0.420 0.000 1.097 1193 N HN 0.119 nan 8.380 nan 0.000 0.518 1194 A N 0.472 123.384 122.820 0.154 0.000 1.970 1194 A HA 0.345 4.665 4.320 0.000 0.000 0.216 1194 A C 2.339 179.960 177.584 0.062 0.000 1.170 1194 A CA 1.123 53.301 52.037 0.234 0.000 0.645 1194 A CB -0.889 18.348 19.000 0.395 0.000 0.816 1194 A HN 0.386 nan 8.150 nan 0.000 0.447 1195 A N 0.829 123.535 122.820 -0.191 0.000 1.884 1195 A HA -0.142 4.179 4.320 0.000 0.000 0.219 1195 A C 0.221 177.592 177.584 -0.355 0.000 1.197 1195 A CA 2.180 53.763 52.037 -0.756 0.000 0.637 1195 A CB -1.866 16.611 19.000 -0.871 0.000 0.827 1195 A HN 0.439 nan 8.150 nan 0.000 0.450 1196 P HA -0.102 nan 4.420 nan 0.000 0.218 1196 P C 1.510 178.798 177.300 -0.018 0.000 1.148 1196 P CA 1.337 64.409 63.100 -0.047 0.000 0.822 1196 P CB -0.126 31.601 31.700 0.045 0.000 0.784 1197 V N -0.424 119.499 119.914 0.016 0.000 2.358 1197 V HA -0.201 3.919 4.120 0.000 0.000 0.246 1197 V C 2.282 178.386 176.094 0.016 0.000 1.047 1197 V CA 1.512 63.822 62.300 0.017 0.000 1.035 1197 V CB -0.997 30.860 31.823 0.057 0.000 0.658 1197 V HN 0.052 nan 8.190 nan 0.000 0.452 1198 I N 0.008 120.589 120.570 0.019 0.000 2.286 1198 I HA -0.195 3.975 4.170 0.000 0.000 0.245 1198 I C 2.582 178.709 176.117 0.017 0.000 1.104 1198 I CA 1.454 62.782 61.300 0.048 0.000 1.397 1198 I CB -1.331 36.745 38.000 0.126 0.000 1.072 1198 I HN 0.422 nan 8.210 nan 0.000 0.417 1199 Q N 0.629 120.409 119.800 -0.034 0.000 2.226 1199 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 1199 Q C 2.257 178.252 176.000 -0.009 0.000 0.975 1199 Q CA 1.647 57.434 55.803 -0.026 0.000 0.866 1199 Q CB -0.202 28.500 28.738 -0.060 0.000 0.915 1199 Q HN 0.533 nan 8.270 nan 0.000 0.440 1200 A N -0.195 122.619 122.820 -0.010 0.000 2.119 1200 A HA 0.158 4.479 4.320 0.000 0.000 0.217 1200 A C 1.597 179.182 177.584 0.002 0.000 1.153 1200 A CA 1.242 53.274 52.037 -0.007 0.000 0.692 1200 A CB -0.051 18.940 19.000 -0.015 0.000 0.799 1200 A HN 0.487 nan 8.150 nan 0.000 0.458 1201 G N -2.913 105.894 108.800 0.011 0.000 2.273 1201 G HA2 0.258 4.218 3.960 0.000 0.000 0.162 1201 G HA3 0.258 4.218 3.960 0.000 0.000 0.162 1201 G C 0.348 175.264 174.900 0.027 0.000 1.006 1201 G CA 0.045 45.157 45.100 0.019 0.000 0.704 1201 G HN 1.318 nan 8.290 nan 0.000 0.487 1202 A N 0.397 123.235 122.820 0.030 0.000 2.386 1202 A HA 0.564 4.884 4.320 0.000 0.000 0.248 1202 A C 0.882 178.496 177.584 0.050 0.000 1.082 1202 A CA 0.629 52.690 52.037 0.040 0.000 0.789 1202 A CB 0.338 19.362 19.000 0.040 0.000 1.025 1202 A HN 0.158 nan 8.150 nan 0.000 0.490 1203 D N 0.389 120.818 120.400 0.049 0.000 2.339 1203 D HA 0.308 4.949 4.640 0.000 0.000 0.217 1203 D C 0.701 177.028 176.300 0.044 0.000 1.050 1203 D CA 1.352 55.378 54.000 0.043 0.000 0.856 1203 D CB 0.534 41.352 40.800 0.030 0.000 0.922 1203 D HN 0.785 nan 8.370 nan 0.000 0.518 1204 G N -0.433 108.401 108.800 0.056 0.000 2.322 1204 G HA2 0.359 4.319 3.960 0.000 0.000 0.295 1204 G HA3 0.359 4.319 3.960 0.000 0.000 0.295 1204 G C -1.874 173.069 174.900 0.071 0.000 1.369 1204 G CA -0.553 44.585 45.100 0.064 0.000 0.821 1204 G HN -0.042 nan 8.290 nan 0.000 0.536 1205 V N -0.104 119.851 119.914 0.067 0.000 2.823 1205 V HA 0.833 4.953 4.120 0.000 0.000 0.312 1205 V C -0.032 176.052 176.094 -0.016 0.000 1.072 1205 V CA -0.602 61.723 62.300 0.042 0.000 0.937 1205 V CB 1.926 33.799 31.823 0.085 0.000 1.013 1205 V HN 1.030 nan 8.190 nan 0.000 0.430 1206 S N 5.221 120.887 115.700 -0.056 0.000 2.536 1206 S HA 0.941 5.411 4.470 0.000 0.000 0.298 1206 S C -0.821 173.693 174.600 -0.144 0.000 1.083 1206 S CA -0.629 57.486 58.200 -0.141 0.000 0.995 1206 S CB 1.400 64.411 63.200 -0.315 0.000 1.058 1206 S HN 0.841 nan 8.310 nan 0.000 0.488 1207 M N 3.926 123.447 119.600 -0.131 0.000 2.682 1207 M HA 0.507 4.987 4.480 0.000 0.000 0.272 1207 M C -1.643 174.686 176.300 0.049 0.000 1.232 1207 M CA -0.520 54.752 55.300 -0.046 0.000 0.849 1207 M CB 0.287 32.847 32.600 -0.066 0.000 1.695 1207 M HN 0.606 nan 8.290 nan 0.000 0.481 1208 I N 0.594 121.205 120.570 0.068 0.000 4.083 1208 I HA 0.087 4.257 4.170 0.000 0.000 0.240 1208 I C 2.115 178.367 176.117 0.225 0.000 1.088 1208 I CA 1.157 62.519 61.300 0.103 0.000 1.651 1208 I CB -0.141 37.845 38.000 -0.023 0.000 1.573 1208 I HN 0.917 nan 8.210 nan 0.000 0.451 1209 S N 2.033 117.816 115.700 0.138 0.000 2.383 1209 S HA -0.172 4.298 4.470 0.000 0.000 0.229 1209 S C 2.128 176.824 174.600 0.161 0.000 1.030 1209 S CA 1.113 59.395 58.200 0.138 0.000 1.002 1209 S CB -0.715 62.539 63.200 0.089 0.000 0.829 1209 S HN 0.419 nan 8.310 nan 0.000 0.467 1210 A N 1.247 124.181 122.820 0.190 0.000 2.024 1210 A HA 0.082 4.402 4.320 0.000 0.000 0.220 1210 A C 2.157 179.882 177.584 0.234 0.000 1.164 1210 A CA 1.553 53.731 52.037 0.235 0.000 0.643 1210 A CB -0.584 18.652 19.000 0.394 0.000 0.806 1210 A HN 0.664 nan 8.150 nan 0.000 0.451 1211 I N -1.236 119.457 120.570 0.205 0.000 3.194 1211 I HA -0.085 4.085 4.170 0.000 0.000 0.271 1211 I C 2.659 178.819 176.117 0.071 0.000 1.150 1211 I CA 0.984 62.319 61.300 0.059 0.000 1.440 1211 I CB -0.127 37.709 38.000 -0.274 0.000 1.276 1211 I HN 0.418 nan 8.210 nan 0.000 0.457 1212 S N 0.631 116.487 115.700 0.259 0.000 2.419 1212 S HA -0.206 4.264 4.470 0.000 0.000 0.233 1212 S C 1.576 176.270 174.600 0.157 0.000 1.016 1212 S CA 1.150 59.523 58.200 0.288 0.000 0.974 1212 S CB -0.332 63.083 63.200 0.357 0.000 0.786 1212 S HN 0.517 nan 8.310 nan 0.000 0.492 1213 Q N 0.625 120.499 119.800 0.123 0.000 2.179 1213 Q HA 0.545 4.885 4.340 0.000 0.000 0.213 1213 Q C 0.274 176.310 176.000 0.061 0.000 0.833 1213 Q CA -0.047 55.805 55.803 0.082 0.000 0.990 1213 Q CB 0.899 29.680 28.738 0.072 0.000 1.132 1213 Q HN 0.659 nan 8.270 nan 0.000 0.493 1214 A N 0.837 123.693 122.820 0.060 0.000 2.351 1214 A HA 0.100 4.420 4.320 0.000 0.000 0.257 1214 A C 0.744 178.344 177.584 0.026 0.000 1.087 1214 A CA -0.301 51.760 52.037 0.039 0.000 0.798 1214 A CB 0.528 19.550 19.000 0.037 0.000 1.033 1214 A HN 0.275 nan 8.150 nan 0.000 0.488 1215 E N 0.055 120.265 120.200 0.016 0.000 2.110 1215 E HA -0.142 4.208 4.350 0.000 0.000 0.193 1215 E C -0.226 176.379 176.600 0.008 0.000 0.988 1215 E CA 1.261 57.668 56.400 0.011 0.000 0.804 1215 E CB 0.222 29.925 29.700 0.005 0.000 0.745 1215 E HN 0.661 nan 8.360 nan 0.000 0.458 1216 D N -0.927 119.475 120.400 0.003 0.000 2.375 1216 D HA 0.113 4.753 4.640 0.000 0.000 0.259 1216 D C -2.243 174.052 176.300 -0.008 0.000 1.235 1216 D CA -2.092 51.907 54.000 -0.002 0.000 0.924 1216 D CB 1.290 42.086 40.800 -0.006 0.000 1.143 1216 D HN -0.232 nan 8.370 nan 0.000 0.529 1217 P HA -0.143 nan 4.420 nan 0.000 0.216 1217 P C 1.178 178.442 177.300 -0.060 0.000 1.150 1217 P CA 0.907 63.978 63.100 -0.048 0.000 0.843 1217 P CB 0.510 32.176 31.700 -0.056 0.000 0.787 1218 E N -0.158 120.019 120.200 -0.037 0.000 2.047 1218 E HA -0.162 4.188 4.350 0.000 0.000 0.191 1218 E C 1.995 178.585 176.600 -0.016 0.000 0.987 1218 E CA 1.778 58.160 56.400 -0.030 0.000 0.799 1218 E CB -0.250 29.439 29.700 -0.017 0.000 0.752 1218 E HN 0.246 nan 8.360 nan 0.000 0.449 1219 S N 0.456 116.148 115.700 -0.013 0.000 2.383 1219 S HA -0.065 4.405 4.470 0.000 0.000 0.227 1219 S C 2.207 176.801 174.600 -0.009 0.000 1.026 1219 S CA 0.896 59.088 58.200 -0.013 0.000 0.981 1219 S CB -0.239 62.951 63.200 -0.017 0.000 0.818 1219 S HN 0.369 nan 8.310 nan 0.000 0.472 1220 A N 2.275 125.095 122.820 0.000 0.000 1.902 1220 A HA 0.282 4.602 4.320 0.000 0.000 0.217 1220 A C 2.556 180.223 177.584 0.139 0.000 1.181 1220 A CA 1.802 53.856 52.037 0.028 0.000 0.623 1220 A CB -1.502 17.533 19.000 0.059 0.000 0.818 1220 A HN 0.864 nan 8.150 nan 0.000 0.443 1221 A N -0.413 122.466 122.820 0.099 0.000 1.933 1221 A HA -0.153 4.167 4.320 0.000 0.000 0.218 1221 A C 2.249 179.905 177.584 0.121 0.000 1.175 1221 A CA 1.726 53.835 52.037 0.120 0.000 0.628 1221 A CB -0.478 18.509 19.000 -0.022 0.000 0.814 1221 A HN 0.562 nan 8.150 nan 0.000 0.444 1222 R N -0.044 120.488 120.500 0.054 0.000 2.075 1222 R HA -0.121 4.219 4.340 0.000 0.000 0.232 1222 R C 2.039 178.355 176.300 0.026 0.000 1.126 1222 R CA 1.754 57.873 56.100 0.031 0.000 0.963 1222 R CB -0.218 30.085 30.300 0.005 0.000 0.858 1222 R HN 0.515 nan 8.270 nan 0.000 0.435 1223 K N -0.515 119.885 120.400 0.000 0.000 2.057 1223 K HA -0.139 4.181 4.320 0.000 0.000 0.207 1223 K C 1.971 178.543 176.600 -0.046 0.000 1.049 1223 K CA 1.626 57.875 56.287 -0.063 0.000 0.931 1223 K CB -0.211 32.204 32.500 -0.141 0.000 0.714 1223 K HN 0.148 nan 8.250 nan 0.000 0.440 1224 F N 1.068 121.013 119.950 -0.008 0.000 2.075 1224 F HA -0.223 4.304 4.527 0.000 0.000 0.297 1224 F C 2.751 178.546 175.800 -0.008 0.000 1.113 1224 F CA 1.098 59.106 58.000 0.013 0.000 1.218 1224 F CB -0.072 38.944 39.000 0.027 0.000 0.984 1224 F HN -0.067 nan 8.300 nan 0.000 0.472 1225 R N 1.025 121.642 120.500 0.195 0.000 2.083 1225 R HA -0.175 4.165 4.340 0.000 0.000 0.237 1225 R C 1.901 178.209 176.300 0.014 0.000 1.137 1225 R CA 1.933 58.085 56.100 0.087 0.000 0.951 1225 R CB -0.660 29.675 30.300 0.058 0.000 0.851 1225 R HN 0.346 nan 8.270 nan 0.000 0.434 1226 E N 0.020 120.212 120.200 -0.014 0.000 2.051 1226 E HA -0.236 4.114 4.350 0.000 0.000 0.192 1226 E C 1.864 178.367 176.600 -0.162 0.000 0.991 1226 E CA 1.682 58.040 56.400 -0.070 0.000 0.799 1226 E CB -0.185 29.477 29.700 -0.063 0.000 0.748 1226 E HN 0.702 nan 8.360 nan 0.000 0.449 1227 E N 0.851 120.928 120.200 -0.205 0.000 2.107 1227 E HA -0.169 4.182 4.350 0.000 0.000 0.191 1227 E C 2.084 178.197 176.600 -0.812 0.000 0.982 1227 E CA 0.792 56.883 56.400 -0.515 0.000 0.809 1227 E CB -0.132 29.376 29.700 -0.320 0.000 0.756 1227 E HN 0.128 nan 8.360 nan 0.000 0.459 1228 I N 1.872 122.296 120.570 -0.242 0.000 2.226 1228 I HA -0.236 3.934 4.170 0.000 0.000 0.245 1228 I C 2.528 178.596 176.117 -0.081 0.000 1.100 1228 I CA 1.428 62.712 61.300 -0.026 0.000 1.374 1228 I CB -1.279 36.799 38.000 0.131 0.000 1.057 1228 I HN 0.263 nan 8.210 nan 0.000 0.413 1229 Q N 0.013 119.753 119.800 -0.100 0.000 2.096 1229 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 1229 Q C 2.184 178.129 176.000 -0.093 0.000 0.982 1229 Q CA 2.177 57.941 55.803 -0.065 0.000 0.850 1229 Q CB -0.271 28.434 28.738 -0.055 0.000 0.901 1229 Q HN 0.493 nan 8.270 nan 0.000 0.422 1230 T N 0.291 114.718 114.554 -0.212 0.000 2.708 1230 T HA -0.152 4.198 4.350 0.000 0.000 0.266 1230 T C 1.448 176.115 174.700 -0.055 0.000 1.037 1230 T CA 1.332 63.324 62.100 -0.180 0.000 1.146 1230 T CB -0.343 68.354 68.868 -0.285 0.000 0.865 1230 T HN 0.287 nan 8.240 nan 0.000 0.435 1231 Y N 1.680 122.000 120.300 0.033 0.000 2.224 1231 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 1231 Y C 2.339 178.258 175.900 0.031 0.000 1.146 1231 Y CA 0.153 58.274 58.100 0.034 0.000 1.182 1231 Y CB -0.595 37.893 38.460 0.046 0.000 0.983 1231 Y HN 0.192 nan 8.280 nan 0.000 0.524 1232 K N -0.763 119.736 120.400 0.164 0.000 2.288 1232 K HA -0.060 4.260 4.320 0.000 0.000 0.201 1232 K C 1.915 178.555 176.600 0.066 0.000 1.048 1232 K CA 1.390 57.738 56.287 0.102 0.000 0.956 1232 K CB -0.246 32.299 32.500 0.075 0.000 0.746 1232 K HN 0.227 nan 8.250 nan 0.000 0.461 1233 T N 0.329 114.914 114.554 0.052 0.000 2.777 1233 T HA -0.077 4.273 4.350 0.000 0.000 0.266 1233 T C 1.381 176.106 174.700 0.043 0.000 1.040 1233 T CA 1.360 63.480 62.100 0.034 0.000 1.141 1233 T CB -0.075 68.803 68.868 0.017 0.000 0.868 1233 T HN 0.352 nan 8.240 nan 0.000 0.444 1234 G N 2.271 111.107 108.800 0.061 0.000 4.198 1234 G HA2 0.407 4.368 3.960 0.000 0.000 0.282 1234 G HA3 0.407 4.368 3.960 0.000 0.000 0.282 1234 G C 0.100 175.036 174.900 0.060 0.000 1.262 1234 G CA -0.561 44.573 45.100 0.058 0.000 1.473 1234 G HN 0.285 nan 8.290 nan 0.000 0.624 1235 R N 0.000 120.532 120.500 0.053 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 56.128 56.100 0.047 0.000 0.921 1235 R CB 0.000 30.329 30.300 0.049 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535