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 1los_1_B DATA FIRST_RESID 1012 DATA SEQUENCE MNRLILAMDL MNRDDALRVT GEVREYIDTV KIGYPLVLSE GMDIIAEFRK DATA SEQUENCE RFGCRIIADF KVADIPETNE KICRATFKAG ADAIIVHGFP GADSVRACLN DATA SEQUENCE VAEEMGREVF LLTEMSHPGA EMFIQGAADE IARMGVDLGV KNYVGPSTRP DATA SEQUENCE ERLSRLREII GQDSFLISPG VGXXXXDPGE TLRFADAIIV GASIYLADNP DATA SEQUENCE AAAAAGIIES 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 1012 M HA 0.000 nan 4.480 nan 0.000 0.227 1012 M C 0.000 176.342 176.300 0.069 0.000 1.140 1012 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1012 M CB 0.000 32.630 32.600 0.049 0.000 1.302 1013 N N 2.617 121.353 118.700 0.060 0.000 2.765 1013 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 1013 N C -0.676 174.869 175.510 0.060 0.000 1.063 1013 N CA 1.253 54.339 53.050 0.061 0.000 0.862 1013 N CB -0.710 37.826 38.487 0.081 0.000 1.145 1013 N HN 0.824 nan 8.380 nan 0.000 0.581 1014 R N -2.306 118.237 120.500 0.072 0.000 3.525 1014 R HA -0.196 4.144 4.340 -0.001 0.000 0.276 1014 R C -1.019 175.315 176.300 0.056 0.000 1.116 1014 R CA 0.857 56.999 56.100 0.071 0.000 0.745 1014 R CB -1.706 28.620 30.300 0.043 0.000 1.185 1014 R HN 0.310 nan 8.270 nan 0.000 0.454 1015 L N 0.715 121.977 121.223 0.066 0.000 2.381 1015 L HA 0.604 4.944 4.340 -0.001 0.000 0.274 1015 L C -0.586 176.318 176.870 0.057 0.000 0.988 1015 L CA -0.765 54.106 54.840 0.051 0.000 0.824 1015 L CB 1.694 43.784 42.059 0.051 0.000 1.263 1015 L HN 0.136 nan 8.230 nan 0.000 0.410 1016 I N 5.439 126.034 120.570 0.042 0.000 2.406 1016 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 1016 I C -0.854 175.278 176.117 0.025 0.000 0.999 1016 I CA -0.899 60.423 61.300 0.035 0.000 1.124 1016 I CB 1.902 39.916 38.000 0.024 0.000 1.289 1016 I HN 0.484 nan 8.210 nan 0.000 0.441 1017 L N 6.958 128.199 121.223 0.031 0.000 2.290 1017 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 1017 L C 0.247 177.145 176.870 0.047 0.000 1.078 1017 L CA 0.120 54.986 54.840 0.044 0.000 0.815 1017 L CB 1.020 43.108 42.059 0.048 0.000 1.162 1017 L HN 0.691 nan 8.230 nan 0.000 0.435 1018 A N 6.257 129.122 122.820 0.074 0.000 2.506 1018 A HA 0.446 4.766 4.320 -0.001 0.000 0.320 1018 A C -0.006 177.653 177.584 0.126 0.000 1.424 1018 A CA -0.529 51.551 52.037 0.071 0.000 1.044 1018 A CB -0.282 18.768 19.000 0.084 0.000 1.140 1018 A HN 0.752 nan 8.150 nan 0.000 0.538 1019 M N 3.105 122.718 119.600 0.022 0.000 2.725 1019 M HA 0.215 4.695 4.480 -0.001 0.000 0.322 1019 M C -0.634 175.552 176.300 -0.189 0.000 1.393 1019 M CA -0.741 54.523 55.300 -0.059 0.000 1.452 1019 M CB -0.558 32.037 32.600 -0.009 0.000 1.242 1019 M HN 0.507 nan 8.290 nan 0.000 0.487 1020 D N 3.909 124.098 120.400 -0.352 0.000 2.463 1020 D HA 0.163 4.803 4.640 -0.001 0.000 0.224 1020 D C 0.132 176.166 176.300 -0.443 0.000 1.174 1020 D CA 0.119 53.943 54.000 -0.294 0.000 0.829 1020 D CB 0.189 40.956 40.800 -0.056 0.000 0.993 1020 D HN 0.483 nan 8.370 nan 0.000 0.497 1021 L N 0.254 121.124 121.223 -0.588 0.000 2.473 1021 L HA 0.195 4.535 4.340 -0.001 0.000 0.268 1021 L C 1.590 178.360 176.870 -0.167 0.000 1.215 1021 L CA 0.103 54.715 54.840 -0.379 0.000 0.823 1021 L CB 0.743 42.628 42.059 -0.289 0.000 1.099 1021 L HN -0.195 nan 8.230 nan 0.000 0.483 1022 M N 1.557 121.103 119.600 -0.090 0.000 2.405 1022 M HA 0.139 4.619 4.480 -0.001 0.000 0.292 1022 M C -0.568 175.724 176.300 -0.014 0.000 1.111 1022 M CA -0.066 55.208 55.300 -0.043 0.000 0.979 1022 M CB -0.051 32.532 32.600 -0.029 0.000 1.426 1022 M HN 0.662 nan 8.290 nan 0.000 0.509 1023 N N -1.188 117.510 118.700 -0.004 0.000 2.249 1023 N HA 0.367 5.107 4.740 -0.001 0.000 0.296 1023 N C 0.085 175.623 175.510 0.047 0.000 1.051 1023 N CA -0.862 52.200 53.050 0.019 0.000 0.815 1023 N CB 1.361 39.858 38.487 0.017 0.000 1.487 1023 N HN -0.136 nan 8.380 nan 0.000 0.475 1024 R N 0.654 121.194 120.500 0.067 0.000 2.113 1024 R HA -0.198 4.141 4.340 -0.001 0.000 0.244 1024 R C 0.355 176.719 176.300 0.107 0.000 1.142 1024 R CA 2.232 58.399 56.100 0.112 0.000 0.953 1024 R CB -0.346 30.013 30.300 0.100 0.000 0.860 1024 R HN 0.701 nan 8.270 nan 0.000 0.438 1025 D N 0.387 120.828 120.400 0.068 0.000 2.137 1025 D HA -0.190 4.450 4.640 -0.001 0.000 0.189 1025 D C 1.566 177.902 176.300 0.059 0.000 0.998 1025 D CA 1.477 55.511 54.000 0.056 0.000 0.839 1025 D CB -0.540 40.283 40.800 0.039 0.000 0.962 1025 D HN 0.220 nan 8.370 nan 0.000 0.446 1026 D N 0.266 120.696 120.400 0.050 0.000 2.117 1026 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 1026 D C 2.023 178.356 176.300 0.056 0.000 0.987 1026 D CA 1.356 55.382 54.000 0.043 0.000 0.829 1026 D CB -0.305 40.510 40.800 0.026 0.000 0.961 1026 D HN 0.166 nan 8.370 nan 0.000 0.460 1027 A N 1.036 123.907 122.820 0.085 0.000 1.883 1027 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 1027 A C 2.457 180.151 177.584 0.183 0.000 1.186 1027 A CA 1.010 53.148 52.037 0.168 0.000 0.624 1027 A CB -0.854 18.312 19.000 0.276 0.000 0.822 1027 A HN 0.193 nan 8.150 nan 0.000 0.444 1028 L N -1.265 120.049 121.223 0.151 0.000 2.083 1028 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 1028 L C 2.828 179.742 176.870 0.073 0.000 1.083 1028 L CA 1.697 56.588 54.840 0.084 0.000 0.752 1028 L CB -0.476 41.640 42.059 0.094 0.000 0.899 1028 L HN 0.479 nan 8.230 nan 0.000 0.433 1029 R N 0.056 120.588 120.500 0.054 0.000 2.062 1029 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 1029 R C 2.258 178.557 176.300 -0.001 0.000 1.136 1029 R CA 1.616 57.737 56.100 0.036 0.000 0.948 1029 R CB -0.224 30.098 30.300 0.037 0.000 0.845 1029 R HN 0.109 nan 8.270 nan 0.000 0.430 1030 V N 0.663 120.577 119.914 0.000 0.000 2.343 1030 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 1030 V C 2.258 178.296 176.094 -0.092 0.000 1.051 1030 V CA 2.349 64.644 62.300 -0.009 0.000 1.036 1030 V CB -0.591 31.260 31.823 0.046 0.000 0.654 1030 V HN 0.513 nan 8.190 nan 0.000 0.451 1031 T N 0.298 114.736 114.554 -0.192 0.000 2.746 1031 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 1031 T C 1.913 176.206 174.700 -0.678 0.000 1.039 1031 T CA 1.525 63.340 62.100 -0.475 0.000 1.142 1031 T CB -0.671 67.715 68.868 -0.803 0.000 0.866 1031 T HN 0.619 nan 8.240 nan 0.000 0.444 1032 G N 1.173 109.660 108.800 -0.522 0.000 2.422 1032 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 1032 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 1032 G C 1.420 176.282 174.900 -0.064 0.000 1.146 1032 G CA 0.520 45.523 45.100 -0.161 0.000 0.769 1032 G HN 0.516 nan 8.290 nan 0.000 0.547 1033 E N -0.264 119.905 120.200 -0.052 0.000 2.274 1033 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 1033 E C 2.237 178.862 176.600 0.042 0.000 0.996 1033 E CA 1.024 57.428 56.400 0.007 0.000 0.840 1033 E CB 0.109 29.810 29.700 0.003 0.000 0.772 1033 E HN 0.507 nan 8.360 nan 0.000 0.491 1034 V N -1.706 118.212 119.914 0.006 0.000 3.319 1034 V HA 0.272 4.392 4.120 -0.001 0.000 0.317 1034 V C 1.615 177.806 176.094 0.161 0.000 1.411 1034 V CA -0.262 62.099 62.300 0.102 0.000 1.112 1034 V CB 0.515 32.330 31.823 -0.014 0.000 1.031 1034 V HN -0.053 nan 8.190 nan 0.000 0.448 1035 R N 3.327 123.848 120.500 0.036 0.000 2.117 1035 R HA -0.164 4.175 4.340 -0.001 0.000 0.243 1035 R C 2.131 178.455 176.300 0.040 0.000 1.143 1035 R CA 2.370 58.474 56.100 0.006 0.000 0.968 1035 R CB -0.523 29.775 30.300 -0.002 0.000 0.863 1035 R HN 0.801 nan 8.270 nan 0.000 0.444 1036 E N -0.747 119.461 120.200 0.013 0.000 2.516 1036 E HA -0.183 4.167 4.350 -0.001 0.000 0.199 1036 E C 0.694 177.115 176.600 -0.298 0.000 1.069 1036 E CA 0.956 57.259 56.400 -0.162 0.000 0.876 1036 E CB -0.242 29.293 29.700 -0.274 0.000 0.843 1036 E HN 0.528 nan 8.360 nan 0.000 0.530 1037 Y N 0.975 121.270 120.300 -0.008 0.000 2.535 1037 Y HA 0.271 4.821 4.550 -0.001 0.000 0.266 1037 Y C 1.400 177.300 175.900 0.001 0.000 1.088 1037 Y CA -0.297 57.801 58.100 -0.004 0.000 1.285 1037 Y CB 0.545 39.000 38.460 -0.009 0.000 1.166 1037 Y HN 0.063 nan 8.280 nan 0.000 0.525 1038 I N -0.272 120.387 120.570 0.149 0.000 2.892 1038 I HA 0.369 4.539 4.170 -0.001 0.000 0.306 1038 I C -0.752 175.403 176.117 0.063 0.000 1.078 1038 I CA -0.745 60.611 61.300 0.092 0.000 1.032 1038 I CB 2.476 40.522 38.000 0.077 0.000 1.229 1038 I HN 0.185 nan 8.210 nan 0.000 0.435 1039 D N 2.058 122.495 120.400 0.063 0.000 2.513 1039 D HA 0.223 4.863 4.640 -0.001 0.000 0.222 1039 D C -0.463 175.876 176.300 0.065 0.000 1.210 1039 D CA -0.075 53.961 54.000 0.060 0.000 0.825 1039 D CB 0.387 41.219 40.800 0.053 0.000 1.037 1039 D HN 0.528 nan 8.370 nan 0.000 0.506 1040 T N -0.093 114.499 114.554 0.064 0.000 3.032 1040 T HA 0.476 4.825 4.350 -0.001 0.000 0.312 1040 T C -1.012 173.717 174.700 0.048 0.000 1.078 1040 T CA -0.553 61.581 62.100 0.057 0.000 1.028 1040 T CB 2.412 71.313 68.868 0.055 0.000 1.091 1040 T HN -0.129 nan 8.240 nan 0.000 0.457 1041 V N 3.249 123.194 119.914 0.052 0.000 2.495 1041 V HA 0.529 4.649 4.120 -0.001 0.000 0.298 1041 V C 0.020 176.099 176.094 -0.025 0.000 1.031 1041 V CA -0.944 61.385 62.300 0.048 0.000 0.871 1041 V CB 1.900 33.816 31.823 0.155 0.000 0.988 1041 V HN 0.734 nan 8.190 nan 0.000 0.432 1042 K N 5.216 125.583 120.400 -0.055 0.000 2.253 1042 K HA 0.607 4.927 4.320 -0.001 0.000 0.277 1042 K C -1.096 175.422 176.600 -0.137 0.000 1.053 1042 K CA -0.402 55.812 56.287 -0.121 0.000 0.892 1042 K CB 0.722 33.153 32.500 -0.116 0.000 1.102 1042 K HN 0.629 nan 8.250 nan 0.000 0.469 1043 I N 3.551 124.000 120.570 -0.201 0.000 2.404 1043 I HA 0.373 4.542 4.170 -0.001 0.000 0.293 1043 I C 0.597 176.613 176.117 -0.168 0.000 0.992 1043 I CA -0.685 60.484 61.300 -0.218 0.000 1.149 1043 I CB 1.945 39.765 38.000 -0.300 0.000 1.315 1043 I HN 0.771 nan 8.210 nan 0.000 0.446 1044 G N 3.401 112.158 108.800 -0.072 0.000 3.175 1044 G HA2 0.317 4.277 3.960 -0.001 0.000 0.255 1044 G HA3 0.317 4.277 3.960 -0.001 0.000 0.255 1044 G C 0.093 175.055 174.900 0.102 0.000 1.352 1044 G CA -0.282 44.825 45.100 0.011 0.000 1.037 1044 G HN 0.589 nan 8.290 nan 0.000 0.556 1045 Y N 0.381 120.743 120.300 0.104 0.000 2.293 1045 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 1045 Y C 0.020 175.890 175.900 -0.050 0.000 1.137 1045 Y CA 0.933 59.000 58.100 -0.055 0.000 1.202 1045 Y CB -0.476 37.901 38.460 -0.137 0.000 0.990 1045 Y HN 0.312 nan 8.280 nan 0.000 0.537 1046 P HA -0.218 nan 4.420 nan 0.000 0.215 1046 P C 1.563 178.869 177.300 0.009 0.000 1.157 1046 P CA 1.283 64.406 63.100 0.037 0.000 0.868 1046 P CB 0.027 31.732 31.700 0.008 0.000 0.788 1047 L N -1.015 120.202 121.223 -0.010 0.000 2.095 1047 L HA -0.053 4.287 4.340 -0.001 0.000 0.204 1047 L C 2.161 179.030 176.870 -0.001 0.000 1.080 1047 L CA 1.609 56.427 54.840 -0.036 0.000 0.759 1047 L CB -1.047 40.947 42.059 -0.108 0.000 0.914 1047 L HN -0.217 nan 8.230 nan 0.000 0.439 1048 V N -0.231 119.710 119.914 0.045 0.000 2.427 1048 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 1048 V C 2.422 178.543 176.094 0.044 0.000 1.051 1048 V CA 1.740 64.085 62.300 0.074 0.000 1.048 1048 V CB -0.502 31.426 31.823 0.176 0.000 0.666 1048 V HN 0.397 nan 8.190 nan 0.000 0.456 1049 L N -0.608 120.635 121.223 0.034 0.000 2.376 1049 L HA -0.047 4.293 4.340 -0.001 0.000 0.219 1049 L C 2.352 179.211 176.870 -0.020 0.000 1.133 1049 L CA 0.941 55.766 54.840 -0.026 0.000 0.816 1049 L CB -0.384 41.632 42.059 -0.071 0.000 0.933 1049 L HN 0.305 nan 8.230 nan 0.000 0.449 1050 S N -0.863 114.834 115.700 -0.005 0.000 2.421 1050 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 1050 S C 1.584 176.186 174.600 0.003 0.000 1.035 1050 S CA 0.590 58.787 58.200 -0.005 0.000 0.953 1050 S CB 0.215 63.412 63.200 -0.005 0.000 0.810 1050 S HN 0.356 nan 8.310 nan 0.000 0.497 1051 E N 0.291 120.497 120.200 0.010 0.000 2.490 1051 E HA 0.347 4.696 4.350 -0.001 0.000 0.209 1051 E C 0.771 177.386 176.600 0.025 0.000 0.971 1051 E CA 0.266 56.678 56.400 0.021 0.000 0.988 1051 E CB 0.983 30.704 29.700 0.035 0.000 1.029 1051 E HN 0.414 nan 8.360 nan 0.000 0.496 1052 G N 1.577 110.390 108.800 0.021 0.000 2.650 1052 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 1052 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 1052 G C 0.521 175.447 174.900 0.043 0.000 1.205 1052 G CA -0.247 44.869 45.100 0.026 0.000 0.781 1052 G HN -0.095 nan 8.290 nan 0.000 0.648 1053 M N 0.401 120.032 119.600 0.052 0.000 2.358 1053 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 1053 M C 1.859 178.197 176.300 0.063 0.000 1.064 1053 M CA 1.622 56.967 55.300 0.077 0.000 1.093 1053 M CB -0.924 31.726 32.600 0.084 0.000 1.401 1053 M HN 0.621 nan 8.290 nan 0.000 0.440 1054 D N 0.322 120.753 120.400 0.053 0.000 2.263 1054 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 1054 D C 1.782 178.124 176.300 0.070 0.000 0.971 1054 D CA 0.604 54.637 54.000 0.055 0.000 0.867 1054 D CB -0.269 40.559 40.800 0.046 0.000 0.929 1054 D HN 0.272 nan 8.370 nan 0.000 0.492 1055 I N 0.768 121.379 120.570 0.067 0.000 2.335 1055 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 1055 I C 1.970 178.142 176.117 0.092 0.000 1.129 1055 I CA 0.859 62.216 61.300 0.094 0.000 1.402 1055 I CB -0.067 37.946 38.000 0.021 0.000 1.069 1055 I HN -0.029 nan 8.210 nan 0.000 0.424 1056 I N 0.136 120.726 120.570 0.033 0.000 2.142 1056 I HA -0.322 3.847 4.170 -0.001 0.000 0.240 1056 I C 2.568 178.747 176.117 0.103 0.000 1.078 1056 I CA 1.487 62.803 61.300 0.028 0.000 1.343 1056 I CB -0.733 37.271 38.000 0.007 0.000 1.046 1056 I HN 0.256 nan 8.210 nan 0.000 0.405 1057 A N 0.151 123.024 122.820 0.087 0.000 1.933 1057 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 1057 A C 2.296 179.935 177.584 0.092 0.000 1.175 1057 A CA 1.897 53.982 52.037 0.080 0.000 0.628 1057 A CB -0.634 18.400 19.000 0.057 0.000 0.814 1057 A HN 0.535 nan 8.150 nan 0.000 0.444 1058 E N -1.314 118.956 120.200 0.117 0.000 2.077 1058 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 1058 E C 1.644 178.305 176.600 0.101 0.000 0.989 1058 E CA 1.176 57.631 56.400 0.091 0.000 0.800 1058 E CB -0.258 29.511 29.700 0.115 0.000 0.746 1058 E HN 0.521 nan 8.360 nan 0.000 0.452 1059 F N 1.107 121.073 119.950 0.026 0.000 2.102 1059 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 1059 F C 2.669 178.532 175.800 0.105 0.000 1.105 1059 F CA 1.510 59.593 58.000 0.138 0.000 1.239 1059 F CB -0.382 38.745 39.000 0.212 0.000 0.991 1059 F HN -0.037 nan 8.300 nan 0.000 0.474 1060 R N 0.322 120.977 120.500 0.259 0.000 2.091 1060 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 1060 R C 2.363 178.697 176.300 0.058 0.000 1.136 1060 R CA 1.917 58.107 56.100 0.151 0.000 0.959 1060 R CB -0.249 30.115 30.300 0.108 0.000 0.856 1060 R HN 0.205 nan 8.270 nan 0.000 0.437 1061 K N 0.132 120.534 120.400 0.003 0.000 2.007 1061 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 1061 K C 2.064 178.575 176.600 -0.149 0.000 1.047 1061 K CA 1.296 57.551 56.287 -0.054 0.000 0.937 1061 K CB 0.022 32.493 32.500 -0.049 0.000 0.718 1061 K HN 0.096 nan 8.250 nan 0.000 0.438 1062 R N -0.825 119.483 120.500 -0.319 0.000 2.115 1062 R HA -0.067 4.273 4.340 -0.001 0.000 0.230 1062 R C 1.637 177.528 176.300 -0.680 0.000 1.111 1062 R CA 1.458 57.189 56.100 -0.614 0.000 0.976 1062 R CB -0.044 29.620 30.300 -1.060 0.000 0.870 1062 R HN 0.268 nan 8.270 nan 0.000 0.445 1063 F N -1.261 118.651 119.950 -0.063 0.000 2.706 1063 F HA 0.301 4.828 4.527 -0.001 0.000 0.308 1063 F C 1.346 177.139 175.800 -0.010 0.000 1.095 1063 F CA -0.003 57.966 58.000 -0.051 0.000 1.244 1063 F CB 0.925 39.877 39.000 -0.079 0.000 1.063 1063 F HN 0.078 nan 8.300 nan 0.000 0.582 1064 G N 1.739 110.606 108.800 0.111 0.000 2.283 1064 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.280 1064 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.280 1064 G C 0.189 175.151 174.900 0.103 0.000 1.029 1064 G CA 0.281 45.430 45.100 0.082 0.000 0.840 1064 G HN 0.544 nan 8.290 nan 0.000 0.505 1065 C N -1.574 117.814 119.300 0.147 0.000 2.401 1065 C HA 0.961 5.420 4.460 -0.001 0.000 0.356 1065 C C 0.711 175.764 174.990 0.104 0.000 1.192 1065 C CA -2.082 57.011 59.018 0.127 0.000 2.028 1065 C CB 1.747 29.582 27.740 0.158 0.000 2.344 1065 C HN 0.467 nan 8.230 nan 0.000 0.525 1066 R N 1.297 121.841 120.500 0.074 0.000 2.531 1066 R HA 0.578 4.917 4.340 -0.001 0.000 0.273 1066 R C -0.388 175.941 176.300 0.048 0.000 1.070 1066 R CA -0.518 55.612 56.100 0.050 0.000 1.112 1066 R CB 0.687 31.005 30.300 0.030 0.000 1.049 1066 R HN 0.710 nan 8.270 nan 0.000 0.508 1067 I N 4.099 124.685 120.570 0.026 0.000 2.436 1067 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 1067 I C 0.276 176.347 176.117 -0.077 0.000 1.010 1067 I CA -0.718 60.573 61.300 -0.014 0.000 1.098 1067 I CB 1.596 39.590 38.000 -0.009 0.000 1.266 1067 I HN 0.401 nan 8.210 nan 0.000 0.434 1068 I N 4.932 125.414 120.570 -0.146 0.000 2.339 1068 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 1068 I C 0.512 176.432 176.117 -0.328 0.000 0.994 1068 I CA -0.669 60.489 61.300 -0.236 0.000 1.191 1068 I CB 1.838 39.634 38.000 -0.339 0.000 1.343 1068 I HN 0.626 nan 8.210 nan 0.000 0.458 1069 A N 4.650 127.202 122.820 -0.447 0.000 2.343 1069 A HA 0.158 4.478 4.320 -0.001 0.000 0.305 1069 A C 0.007 177.128 177.584 -0.772 0.000 1.308 1069 A CA -0.296 51.233 52.037 -0.847 0.000 0.949 1069 A CB -0.061 18.150 19.000 -1.315 0.000 1.148 1069 A HN 0.680 nan 8.150 nan 0.000 0.545 1070 D N 3.121 123.206 120.400 -0.526 0.000 2.619 1070 D HA 0.178 4.818 4.640 -0.001 0.000 0.224 1070 D C 0.080 176.304 176.300 -0.127 0.000 1.133 1070 D CA -0.049 53.783 54.000 -0.279 0.000 1.017 1070 D CB -0.630 40.065 40.800 -0.174 0.000 1.077 1070 D HN 0.564 nan 8.370 nan 0.000 0.503 1071 F N 1.289 121.007 119.950 -0.387 0.000 2.727 1071 F HA 0.067 4.593 4.527 -0.001 0.000 0.302 1071 F C 1.096 176.832 175.800 -0.107 0.000 1.097 1071 F CA -0.839 56.853 58.000 -0.513 0.000 1.330 1071 F CB 0.365 39.079 39.000 -0.476 0.000 1.084 1071 F HN -0.042 nan 8.300 nan 0.000 0.578 1072 K N 1.046 121.492 120.400 0.077 0.000 3.177 1072 K HA -0.189 4.131 4.320 -0.001 0.000 0.266 1072 K C -0.388 176.361 176.600 0.250 0.000 0.937 1072 K CA 0.099 56.429 56.287 0.070 0.000 0.702 1072 K CB -2.325 30.265 32.500 0.150 0.000 1.365 1072 K HN 0.079 nan 8.250 nan 0.000 0.466 1073 V N 0.231 120.263 119.914 0.197 0.000 2.539 1073 V HA 0.097 4.216 4.120 -0.001 0.000 0.300 1073 V C 1.296 177.526 176.094 0.227 0.000 1.019 1073 V CA 1.062 63.485 62.300 0.204 0.000 1.160 1073 V CB 0.817 32.729 31.823 0.148 0.000 0.901 1073 V HN 0.514 nan 8.190 nan 0.000 0.481 1074 A N 3.755 126.690 122.820 0.193 0.000 3.045 1074 A HA 0.407 4.726 4.320 -0.001 0.000 0.244 1074 A C -0.087 177.550 177.584 0.089 0.000 0.917 1074 A CA -0.426 51.704 52.037 0.155 0.000 1.075 1074 A CB 0.018 19.095 19.000 0.127 0.000 1.202 1074 A HN 0.734 nan 8.150 nan 0.000 0.486 1075 D N -0.003 120.445 120.400 0.079 0.000 2.666 1075 D HA 0.534 5.174 4.640 -0.001 0.000 0.252 1075 D C 0.438 176.764 176.300 0.044 0.000 1.143 1075 D CA -0.328 53.702 54.000 0.049 0.000 1.096 1075 D CB 1.467 42.290 40.800 0.039 0.000 1.260 1075 D HN 0.447 nan 8.370 nan 0.000 0.633 1076 I N -1.961 118.627 120.570 0.030 0.000 2.945 1076 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 1076 I C -1.827 174.308 176.117 0.030 0.000 1.093 1076 I CA -1.468 59.847 61.300 0.025 0.000 1.336 1076 I CB 0.417 38.427 38.000 0.015 0.000 1.435 1076 I HN 0.106 nan 8.210 nan 0.000 0.593 1077 P HA -0.187 nan 4.420 nan 0.000 0.216 1077 P C 1.079 178.396 177.300 0.030 0.000 1.157 1077 P CA 1.660 64.779 63.100 0.031 0.000 0.880 1077 P CB 0.097 31.812 31.700 0.026 0.000 0.791 1078 E N -1.296 118.918 120.200 0.023 0.000 2.110 1078 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 1078 E C 2.017 178.630 176.600 0.022 0.000 0.988 1078 E CA 1.577 57.989 56.400 0.021 0.000 0.804 1078 E CB -1.447 28.262 29.700 0.015 0.000 0.745 1078 E HN 0.241 nan 8.360 nan 0.000 0.458 1079 T N 0.259 114.826 114.554 0.021 0.000 2.896 1079 T HA -0.038 4.312 4.350 -0.001 0.000 0.263 1079 T C 1.525 176.242 174.700 0.028 0.000 1.050 1079 T CA 0.955 63.066 62.100 0.019 0.000 1.140 1079 T CB -0.307 68.570 68.868 0.015 0.000 0.877 1079 T HN 0.221 nan 8.240 nan 0.000 0.457 1080 N N 0.740 119.462 118.700 0.038 0.000 2.149 1080 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 1080 N C 2.043 177.578 175.510 0.042 0.000 1.019 1080 N CA 1.101 54.180 53.050 0.048 0.000 0.857 1080 N CB -0.058 38.463 38.487 0.058 0.000 0.997 1080 N HN 0.548 nan 8.380 nan 0.000 0.426 1081 E N 1.727 121.952 120.200 0.041 0.000 2.058 1081 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 1081 E C 1.568 178.190 176.600 0.036 0.000 0.997 1081 E CA 1.245 57.672 56.400 0.046 0.000 0.801 1081 E CB 0.137 29.863 29.700 0.043 0.000 0.746 1081 E HN 0.280 nan 8.360 nan 0.000 0.450 1082 K N 0.233 120.650 120.400 0.028 0.000 2.063 1082 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 1082 K C 2.300 178.908 176.600 0.013 0.000 1.048 1082 K CA 1.658 57.958 56.287 0.021 0.000 0.928 1082 K CB -0.205 32.304 32.500 0.015 0.000 0.713 1082 K HN 0.268 nan 8.250 nan 0.000 0.442 1083 I N 0.809 121.388 120.570 0.015 0.000 2.179 1083 I HA -0.341 3.829 4.170 -0.001 0.000 0.242 1083 I C 2.453 178.546 176.117 -0.039 0.000 1.088 1083 I CA 0.966 62.279 61.300 0.022 0.000 1.357 1083 I CB -0.427 37.609 38.000 0.061 0.000 1.051 1083 I HN 0.254 nan 8.210 nan 0.000 0.409 1084 C N 0.229 119.473 119.300 -0.092 0.000 2.429 1084 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 1084 C C 2.960 177.761 174.990 -0.315 0.000 1.262 1084 C CA 0.739 59.558 59.018 -0.331 0.000 1.733 1084 C CB -1.195 26.463 27.740 -0.138 0.000 2.010 1084 C HN 0.438 nan 8.230 nan 0.000 0.483 1085 R N 1.011 121.486 120.500 -0.041 0.000 2.073 1085 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 1085 R C 2.277 178.593 176.300 0.027 0.000 1.134 1085 R CA 1.761 57.896 56.100 0.058 0.000 0.952 1085 R CB -0.409 29.931 30.300 0.068 0.000 0.850 1085 R HN 0.492 nan 8.270 nan 0.000 0.433 1086 A N -0.452 122.369 122.820 0.001 0.000 1.972 1086 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 1086 A C 2.097 179.693 177.584 0.020 0.000 1.169 1086 A CA 1.959 54.010 52.037 0.023 0.000 0.635 1086 A CB -0.634 18.384 19.000 0.030 0.000 0.810 1086 A HN 0.430 nan 8.150 nan 0.000 0.446 1087 T N -0.567 113.948 114.554 -0.065 0.000 2.812 1087 T HA -0.027 4.322 4.350 -0.001 0.000 0.264 1087 T C 1.439 176.082 174.700 -0.095 0.000 1.042 1087 T CA 1.356 63.397 62.100 -0.099 0.000 1.140 1087 T CB -0.367 68.359 68.868 -0.235 0.000 0.870 1087 T HN 0.402 nan 8.240 nan 0.000 0.445 1088 F N 1.714 121.683 119.950 0.031 0.000 2.259 1088 F HA 0.176 4.703 4.527 -0.001 0.000 0.298 1088 F C 2.242 178.053 175.800 0.019 0.000 1.088 1088 F CA 0.153 58.160 58.000 0.011 0.000 1.358 1088 F CB -0.546 38.461 39.000 0.011 0.000 1.040 1088 F HN 0.088 nan 8.300 nan 0.000 0.505 1089 K N 0.749 121.258 120.400 0.181 0.000 2.147 1089 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 1089 K C 2.035 178.691 176.600 0.092 0.000 1.049 1089 K CA 1.112 57.470 56.287 0.117 0.000 0.936 1089 K CB -0.215 32.336 32.500 0.084 0.000 0.722 1089 K HN 0.169 nan 8.250 nan 0.000 0.446 1090 A N 0.107 122.980 122.820 0.087 0.000 2.209 1090 A HA 0.125 4.444 4.320 -0.001 0.000 0.212 1090 A C 1.386 179.015 177.584 0.074 0.000 1.158 1090 A CA 1.077 53.159 52.037 0.074 0.000 0.742 1090 A CB -0.450 18.596 19.000 0.076 0.000 0.790 1090 A HN 0.609 nan 8.150 nan 0.000 0.472 1091 G N -2.503 106.354 108.800 0.095 0.000 2.179 1091 G HA2 0.145 4.105 3.960 -0.001 0.000 0.220 1091 G HA3 0.145 4.105 3.960 -0.001 0.000 0.220 1091 G C 0.380 175.334 174.900 0.089 0.000 0.990 1091 G CA 0.124 45.275 45.100 0.085 0.000 0.646 1091 G HN 1.545 nan 8.290 nan 0.000 0.517 1092 A N 0.337 123.221 122.820 0.106 0.000 2.477 1092 A HA 0.533 4.852 4.320 -0.001 0.000 0.246 1092 A C 1.161 178.844 177.584 0.165 0.000 1.078 1092 A CA 0.811 52.896 52.037 0.080 0.000 0.770 1092 A CB 0.282 19.268 19.000 -0.022 0.000 1.011 1092 A HN 0.257 nan 8.150 nan 0.000 0.494 1093 D N 0.755 121.204 120.400 0.081 0.000 2.249 1093 D HA 0.230 4.869 4.640 -0.001 0.000 0.205 1093 D C 0.732 177.087 176.300 0.091 0.000 0.962 1093 D CA 1.716 55.748 54.000 0.055 0.000 0.860 1093 D CB 0.303 41.119 40.800 0.026 0.000 0.955 1093 D HN 0.695 nan 8.370 nan 0.000 0.505 1094 A N 0.187 123.098 122.820 0.152 0.000 2.609 1094 A HA 0.677 4.996 4.320 -0.001 0.000 0.291 1094 A C -1.561 176.119 177.584 0.161 0.000 1.096 1094 A CA -0.590 51.590 52.037 0.239 0.000 0.684 1094 A CB 2.010 21.181 19.000 0.286 0.000 1.282 1094 A HN 0.082 nan 8.150 nan 0.000 0.412 1095 I N 0.501 121.189 120.570 0.197 0.000 2.686 1095 I HA 0.574 4.743 4.170 -0.001 0.000 0.295 1095 I C -1.496 174.637 176.117 0.027 0.000 1.114 1095 I CA -1.083 60.196 61.300 -0.035 0.000 1.038 1095 I CB 1.627 39.547 38.000 -0.134 0.000 1.238 1095 I HN 0.610 nan 8.210 nan 0.000 0.420 1096 I N 7.399 127.919 120.570 -0.083 0.000 2.315 1096 I HA 0.351 4.521 4.170 -0.001 0.000 0.291 1096 I C -0.715 175.402 176.117 -0.001 0.000 1.006 1096 I CA -0.637 60.651 61.300 -0.021 0.000 1.265 1096 I CB 1.438 39.375 38.000 -0.105 0.000 1.387 1096 I HN 0.190 nan 8.210 nan 0.000 0.475 1097 V N 5.724 125.661 119.914 0.039 0.000 2.555 1097 V HA 0.315 4.435 4.120 -0.001 0.000 0.302 1097 V C 0.107 176.246 176.094 0.075 0.000 1.038 1097 V CA -0.827 61.514 62.300 0.069 0.000 0.887 1097 V CB 1.674 33.550 31.823 0.089 0.000 0.991 1097 V HN 0.560 nan 8.190 nan 0.000 0.434 1098 H N 2.562 121.698 119.070 0.110 0.000 2.732 1098 H HA 0.193 4.749 4.556 -0.001 0.000 0.351 1098 H C 1.061 176.473 175.328 0.140 0.000 1.090 1098 H CA 0.914 57.041 56.048 0.131 0.000 1.431 1098 H CB 1.887 31.732 29.762 0.139 0.000 1.447 1098 H HN 0.842 nan 8.280 nan 0.000 0.582 1099 G N 2.682 111.679 108.800 0.328 0.000 2.744 1099 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.211 1099 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.211 1099 G C 1.387 176.435 174.900 0.246 0.000 1.146 1099 G CA -0.221 45.021 45.100 0.238 0.000 0.787 1099 G HN 0.519 nan 8.290 nan 0.000 0.534 1100 F N 2.440 122.468 119.950 0.129 0.000 2.154 1100 F HA 0.000 4.527 4.527 -0.001 0.000 0.301 1100 F C -0.013 175.805 175.800 0.031 0.000 1.087 1100 F CA 0.954 58.991 58.000 0.062 0.000 1.274 1100 F CB -0.562 38.444 39.000 0.011 0.000 1.009 1100 F HN 0.130 nan 8.300 nan 0.000 0.485 1101 P HA 0.176 nan 4.420 nan 0.000 0.242 1101 P C -0.018 177.283 177.300 0.002 0.000 1.197 1101 P CA 1.161 64.297 63.100 0.059 0.000 0.765 1101 P CB -0.162 31.592 31.700 0.089 0.000 0.936 1102 G N -1.242 107.557 108.800 -0.001 0.000 2.555 1102 G HA2 0.057 4.017 3.960 -0.001 0.000 0.686 1102 G HA3 0.057 4.017 3.960 -0.001 0.000 0.686 1102 G C 0.750 175.661 174.900 0.018 0.000 1.275 1102 G CA -0.481 44.610 45.100 -0.014 0.000 0.871 1102 G HN 0.090 nan 8.290 nan 0.000 0.603 1103 A N -0.245 122.582 122.820 0.011 0.000 1.902 1103 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 1103 A C 2.150 179.748 177.584 0.024 0.000 1.181 1103 A CA 2.688 54.737 52.037 0.021 0.000 0.623 1103 A CB -0.586 18.422 19.000 0.015 0.000 0.818 1103 A HN 1.436 nan 8.150 nan 0.000 0.443 1104 D N -0.401 120.010 120.400 0.018 0.000 2.178 1104 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 1104 D C 1.778 178.096 176.300 0.030 0.000 0.974 1104 D CA 1.475 55.488 54.000 0.021 0.000 0.841 1104 D CB -0.817 39.992 40.800 0.015 0.000 0.953 1104 D HN 0.307 nan 8.370 nan 0.000 0.478 1105 S N -0.258 115.464 115.700 0.036 0.000 2.387 1105 S HA -0.041 4.429 4.470 -0.001 0.000 0.226 1105 S C 2.195 176.829 174.600 0.058 0.000 1.026 1105 S CA 0.629 58.858 58.200 0.049 0.000 0.972 1105 S CB -0.122 63.112 63.200 0.058 0.000 0.814 1105 S HN 0.178 nan 8.310 nan 0.000 0.477 1106 V N 1.972 121.921 119.914 0.058 0.000 2.323 1106 V HA -0.102 4.017 4.120 -0.001 0.000 0.244 1106 V C 2.472 178.595 176.094 0.047 0.000 1.041 1106 V CA 1.677 64.012 62.300 0.058 0.000 1.025 1106 V CB -0.583 31.273 31.823 0.055 0.000 0.656 1106 V HN 0.395 nan 8.190 nan 0.000 0.451 1107 R N 0.528 121.051 120.500 0.039 0.000 2.127 1107 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 1107 R C 2.205 178.530 176.300 0.041 0.000 1.134 1107 R CA 1.666 57.786 56.100 0.034 0.000 0.975 1107 R CB -0.396 29.920 30.300 0.027 0.000 0.865 1107 R HN 0.482 nan 8.270 nan 0.000 0.447 1108 A N 0.327 123.174 122.820 0.045 0.000 1.933 1108 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 1108 A C 2.420 180.045 177.584 0.069 0.000 1.175 1108 A CA 1.529 53.596 52.037 0.051 0.000 0.628 1108 A CB -0.748 18.280 19.000 0.047 0.000 0.814 1108 A HN 0.594 nan 8.150 nan 0.000 0.444 1109 C N -0.861 118.485 119.300 0.077 0.000 2.466 1109 C HA 0.025 4.485 4.460 -0.001 0.000 0.278 1109 C C 2.590 177.655 174.990 0.126 0.000 1.288 1109 C CA 0.813 59.896 59.018 0.109 0.000 1.722 1109 C CB -1.499 26.302 27.740 0.102 0.000 2.017 1109 C HN 0.621 nan 8.230 nan 0.000 0.488 1110 L N 1.411 122.681 121.223 0.078 0.000 2.083 1110 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 1110 L C 2.342 179.240 176.870 0.047 0.000 1.083 1110 L CA 1.261 56.132 54.840 0.051 0.000 0.752 1110 L CB -0.733 41.339 42.059 0.022 0.000 0.899 1110 L HN 0.414 nan 8.230 nan 0.000 0.433 1111 N N -0.229 118.502 118.700 0.052 0.000 2.120 1111 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 1111 N C 1.895 177.440 175.510 0.060 0.000 1.024 1111 N CA 1.263 54.339 53.050 0.044 0.000 0.852 1111 N CB -0.421 38.091 38.487 0.041 0.000 1.003 1111 N HN 0.127 nan 8.380 nan 0.000 0.424 1112 V N 1.549 121.527 119.914 0.107 0.000 2.358 1112 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 1112 V C 2.420 178.597 176.094 0.139 0.000 1.047 1112 V CA 1.620 64.014 62.300 0.157 0.000 1.035 1112 V CB -0.955 31.011 31.823 0.239 0.000 0.658 1112 V HN 0.271 nan 8.190 nan 0.000 0.452 1113 A N -0.169 122.732 122.820 0.135 0.000 1.933 1113 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 1113 A C 2.288 179.778 177.584 -0.156 0.000 1.175 1113 A CA 2.058 54.015 52.037 -0.132 0.000 0.628 1113 A CB -0.472 18.497 19.000 -0.051 0.000 0.814 1113 A HN 0.665 nan 8.150 nan 0.000 0.444 1114 E N -0.157 120.007 120.200 -0.059 0.000 2.072 1114 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 1114 E C 2.025 178.592 176.600 -0.055 0.000 0.985 1114 E CA 1.264 57.629 56.400 -0.058 0.000 0.801 1114 E CB -0.235 29.449 29.700 -0.026 0.000 0.750 1114 E HN 0.755 nan 8.360 nan 0.000 0.452 1115 E N -0.156 120.028 120.200 -0.027 0.000 2.150 1115 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 1115 E C 1.610 178.190 176.600 -0.033 0.000 0.985 1115 E CA 1.103 57.494 56.400 -0.015 0.000 0.814 1115 E CB 0.039 29.750 29.700 0.018 0.000 0.752 1115 E HN 0.375 nan 8.360 nan 0.000 0.466 1116 M N -0.778 118.777 119.600 -0.074 0.000 2.333 1116 M HA 0.233 4.713 4.480 -0.001 0.000 0.257 1116 M C 0.818 177.010 176.300 -0.180 0.000 1.078 1116 M CA 0.493 55.731 55.300 -0.103 0.000 1.005 1116 M CB 1.441 34.001 32.600 -0.067 0.000 1.444 1116 M HN 0.215 nan 8.290 nan 0.000 0.496 1117 G N 2.255 110.944 108.800 -0.185 0.000 2.246 1117 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.273 1117 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.273 1117 G C -0.145 174.599 174.900 -0.260 0.000 1.055 1117 G CA -0.009 44.985 45.100 -0.177 0.000 0.851 1117 G HN 0.351 nan 8.290 nan 0.000 0.500 1118 R N -0.773 119.472 120.500 -0.425 0.000 3.029 1118 R HA 0.789 5.129 4.340 -0.001 0.000 0.239 1118 R C -0.174 175.917 176.300 -0.348 0.000 1.351 1118 R CA -0.831 54.951 56.100 -0.531 0.000 1.052 1118 R CB 0.713 30.235 30.300 -1.297 0.000 1.354 1118 R HN 0.289 nan 8.270 nan 0.000 0.499 1119 E N 0.411 120.491 120.200 -0.199 0.000 2.277 1119 E HA 0.460 4.809 4.350 -0.001 0.000 0.266 1119 E C -0.869 175.800 176.600 0.114 0.000 0.901 1119 E CA -0.976 55.394 56.400 -0.051 0.000 0.782 1119 E CB 2.770 32.455 29.700 -0.026 0.000 1.228 1119 E HN 0.099 nan 8.360 nan 0.000 0.424 1120 V N 2.349 122.298 119.914 0.060 0.000 2.513 1120 V HA 0.399 4.518 4.120 -0.001 0.000 0.299 1120 V C -0.856 175.253 176.094 0.026 0.000 1.035 1120 V CA -0.618 61.754 62.300 0.120 0.000 0.889 1120 V CB 0.907 32.767 31.823 0.063 0.000 0.988 1120 V HN 0.471 nan 8.190 nan 0.000 0.440 1121 F N 4.520 124.446 119.950 -0.040 0.000 2.444 1121 F HA 0.577 5.104 4.527 -0.000 0.000 0.342 1121 F C -0.151 175.590 175.800 -0.099 0.000 1.121 1121 F CA -0.657 57.300 58.000 -0.071 0.000 0.997 1121 F CB 1.763 40.755 39.000 -0.013 0.000 1.130 1121 F HN 0.292 nan 8.300 nan 0.000 0.454 1122 L N 5.716 126.891 121.223 -0.079 0.000 2.264 1122 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 1122 L C -0.991 175.926 176.870 0.079 0.000 1.044 1122 L CA -0.665 54.148 54.840 -0.044 0.000 0.807 1122 L CB 0.814 42.764 42.059 -0.182 0.000 1.192 1122 L HN 0.516 nan 8.230 nan 0.000 0.425 1123 L N 5.462 126.737 121.223 0.086 0.000 2.325 1123 L HA 0.349 4.689 4.340 -0.001 0.000 0.284 1123 L C 1.127 178.098 176.870 0.167 0.000 1.089 1123 L CA 0.798 55.691 54.840 0.089 0.000 0.836 1123 L CB 0.692 42.703 42.059 -0.080 0.000 1.184 1123 L HN 0.938 nan 8.230 nan 0.000 0.444 1124 T N 1.226 115.899 114.554 0.199 0.000 2.837 1124 T HA 0.101 4.451 4.350 -0.001 0.000 0.242 1124 T C 0.521 175.338 174.700 0.195 0.000 1.044 1124 T CA 0.268 62.495 62.100 0.212 0.000 1.202 1124 T CB -0.221 68.770 68.868 0.206 0.000 0.905 1124 T HN 0.593 nan 8.240 nan 0.000 0.413 1125 E N 0.139 120.432 120.200 0.155 0.000 2.199 1125 E HA 0.501 4.851 4.350 -0.001 0.000 0.269 1125 E C -1.051 175.627 176.600 0.129 0.000 0.899 1125 E CA -0.671 55.809 56.400 0.134 0.000 0.772 1125 E CB 1.566 31.324 29.700 0.097 0.000 1.155 1125 E HN 0.388 nan 8.360 nan 0.000 0.408 1126 M N 2.182 121.869 119.600 0.145 0.000 2.288 1126 M HA 0.101 4.581 4.480 -0.001 0.000 0.334 1126 M C 1.250 177.640 176.300 0.151 0.000 1.150 1126 M CA -0.123 55.291 55.300 0.189 0.000 1.118 1126 M CB 1.434 34.234 32.600 0.334 0.000 1.501 1126 M HN 0.679 nan 8.290 nan 0.000 0.462 1127 S N -0.090 115.717 115.700 0.178 0.000 2.527 1127 S HA -0.027 4.443 4.470 -0.001 0.000 0.222 1127 S C 0.639 175.311 174.600 0.119 0.000 0.985 1127 S CA 0.035 58.306 58.200 0.119 0.000 0.921 1127 S CB -0.518 62.739 63.200 0.095 0.000 0.772 1127 S HN 0.775 nan 8.310 nan 0.000 0.529 1128 H N 0.867 119.952 119.070 0.024 0.000 2.546 1128 H HA 0.424 4.980 4.556 -0.000 0.000 0.365 1128 H C -2.283 173.051 175.328 0.009 0.000 1.220 1128 H CA -1.918 54.140 56.048 0.017 0.000 1.386 1128 H CB -0.478 29.297 29.762 0.021 0.000 1.510 1128 H HN -0.093 nan 8.280 nan 0.000 0.591 1129 P HA -0.133 nan 4.420 nan 0.000 0.214 1129 P C 1.760 178.897 177.300 -0.271 0.000 1.163 1129 P CA 2.520 65.536 63.100 -0.141 0.000 0.889 1129 P CB -0.493 31.185 31.700 -0.035 0.000 0.790 1130 G N -0.264 108.365 108.800 -0.285 0.000 2.516 1130 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.221 1130 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.221 1130 G C 1.587 176.261 174.900 -0.377 0.000 1.107 1130 G CA 0.868 45.832 45.100 -0.227 0.000 0.747 1130 G HN 0.366 nan 8.290 nan 0.000 0.567 1131 A N 0.733 123.100 122.820 -0.755 0.000 1.978 1131 A HA -0.058 4.262 4.320 -0.001 0.000 0.220 1131 A C 2.177 179.640 177.584 -0.202 0.000 1.170 1131 A CA 1.719 53.511 52.037 -0.408 0.000 0.636 1131 A CB -0.246 18.540 19.000 -0.357 0.000 0.810 1131 A HN 0.404 nan 8.150 nan 0.000 0.448 1132 E N -0.507 119.571 120.200 -0.204 0.000 2.268 1132 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 1132 E C 1.974 178.453 176.600 -0.202 0.000 0.995 1132 E CA 0.961 57.270 56.400 -0.151 0.000 0.836 1132 E CB -0.311 29.311 29.700 -0.131 0.000 0.763 1132 E HN 0.734 nan 8.360 nan 0.000 0.491 1133 M N -0.713 118.710 119.600 -0.295 0.000 2.065 1133 M HA -0.163 4.316 4.480 -0.001 0.000 0.259 1133 M C 1.461 177.305 176.300 -0.760 0.000 1.071 1133 M CA 1.971 56.916 55.300 -0.591 0.000 1.109 1133 M CB -0.179 31.981 32.600 -0.732 0.000 1.313 1133 M HN 0.090 nan 8.290 nan 0.000 0.408 1134 F N -2.090 117.829 119.950 -0.052 0.000 2.658 1134 F HA 0.247 4.774 4.527 -0.001 0.000 0.293 1134 F C 1.866 177.665 175.800 -0.002 0.000 0.986 1134 F CA -0.323 57.671 58.000 -0.010 0.000 1.182 1134 F CB -0.086 38.886 39.000 -0.047 0.000 0.965 1134 F HN -0.105 nan 8.300 nan 0.000 0.659 1135 I N 0.762 121.352 120.570 0.032 0.000 2.179 1135 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 1135 I C 2.614 178.810 176.117 0.132 0.000 1.088 1135 I CA 1.721 63.033 61.300 0.020 0.000 1.357 1135 I CB -0.459 37.517 38.000 -0.040 0.000 1.051 1135 I HN 0.241 nan 8.210 nan 0.000 0.409 1136 Q N 1.178 121.013 119.800 0.059 0.000 2.152 1136 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 1136 Q C 2.091 178.141 176.000 0.084 0.000 0.985 1136 Q CA 2.016 57.852 55.803 0.054 0.000 0.863 1136 Q CB -0.350 28.389 28.738 0.001 0.000 0.904 1136 Q HN 0.566 nan 8.270 nan 0.000 0.422 1137 G N -0.766 108.097 108.800 0.104 0.000 2.559 1137 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.216 1137 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.216 1137 G C 1.055 176.042 174.900 0.144 0.000 1.126 1137 G CA 0.610 45.776 45.100 0.111 0.000 0.778 1137 G HN 0.462 nan 8.290 nan 0.000 0.543 1138 A N -0.193 122.755 122.820 0.214 0.000 2.324 1138 A HA 0.713 5.032 4.320 -0.001 0.000 0.220 1138 A C 2.412 180.102 177.584 0.176 0.000 1.209 1138 A CA 1.196 53.358 52.037 0.208 0.000 0.918 1138 A CB -0.084 19.117 19.000 0.335 0.000 0.959 1138 A HN 0.459 nan 8.150 nan 0.000 0.507 1139 A N 1.140 124.062 122.820 0.169 0.000 1.884 1139 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 1139 A C 1.692 179.337 177.584 0.101 0.000 1.197 1139 A CA 2.221 54.343 52.037 0.142 0.000 0.637 1139 A CB -0.618 18.450 19.000 0.113 0.000 0.827 1139 A HN 0.413 nan 8.150 nan 0.000 0.450 1140 D N -0.539 119.902 120.400 0.068 0.000 2.117 1140 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 1140 D C 1.945 178.272 176.300 0.045 0.000 0.987 1140 D CA 1.622 55.645 54.000 0.039 0.000 0.829 1140 D CB -0.385 40.427 40.800 0.020 0.000 0.961 1140 D HN 0.527 nan 8.370 nan 0.000 0.460 1141 E N 0.349 120.581 120.200 0.053 0.000 2.106 1141 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 1141 E C 2.290 178.928 176.600 0.064 0.000 0.984 1141 E CA 0.278 56.706 56.400 0.046 0.000 0.806 1141 E CB -0.241 29.479 29.700 0.034 0.000 0.750 1141 E HN 0.354 nan 8.360 nan 0.000 0.458 1142 I N 0.576 121.203 120.570 0.095 0.000 2.226 1142 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 1142 I C 2.245 178.450 176.117 0.148 0.000 1.100 1142 I CA 1.083 62.459 61.300 0.125 0.000 1.374 1142 I CB -0.313 37.796 38.000 0.182 0.000 1.057 1142 I HN 0.093 nan 8.210 nan 0.000 0.413 1143 A N 0.803 123.707 122.820 0.140 0.000 1.933 1143 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 1143 A C 2.385 180.039 177.584 0.117 0.000 1.175 1143 A CA 1.451 53.578 52.037 0.150 0.000 0.628 1143 A CB -0.518 18.506 19.000 0.041 0.000 0.814 1143 A HN 0.328 nan 8.150 nan 0.000 0.444 1144 R N -1.317 119.224 120.500 0.068 0.000 2.115 1144 R HA 0.003 4.343 4.340 -0.001 0.000 0.226 1144 R C 2.282 178.624 176.300 0.070 0.000 1.100 1144 R CA 1.265 57.394 56.100 0.049 0.000 0.980 1144 R CB -0.368 29.947 30.300 0.025 0.000 0.875 1144 R HN 0.713 nan 8.270 nan 0.000 0.445 1145 M N 0.235 119.883 119.600 0.079 0.000 2.117 1145 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 1145 M C 1.996 178.352 176.300 0.094 0.000 1.065 1145 M CA 2.110 57.453 55.300 0.071 0.000 1.114 1145 M CB -0.303 32.335 32.600 0.063 0.000 1.361 1145 M HN 0.212 nan 8.290 nan 0.000 0.408 1146 G N -0.159 108.731 108.800 0.151 0.000 2.421 1146 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 1146 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 1146 G C 1.345 176.356 174.900 0.184 0.000 1.171 1146 G CA 1.032 46.236 45.100 0.173 0.000 0.775 1146 G HN 0.392 nan 8.290 nan 0.000 0.543 1147 V N 1.263 121.301 119.914 0.206 0.000 2.287 1147 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 1147 V C 2.606 178.750 176.094 0.083 0.000 1.053 1147 V CA 2.286 64.671 62.300 0.142 0.000 1.027 1147 V CB -0.405 31.461 31.823 0.072 0.000 0.646 1147 V HN 0.282 nan 8.190 nan 0.000 0.447 1148 D N -0.206 120.234 120.400 0.065 0.000 2.149 1148 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 1148 D C 1.955 178.278 176.300 0.038 0.000 0.990 1148 D CA 1.208 55.233 54.000 0.043 0.000 0.839 1148 D CB -0.120 40.701 40.800 0.035 0.000 0.948 1148 D HN 0.366 nan 8.370 nan 0.000 0.460 1149 L N -0.875 120.375 121.223 0.045 0.000 2.492 1149 L HA 0.123 4.463 4.340 -0.001 0.000 0.223 1149 L C 1.459 178.344 176.870 0.025 0.000 1.132 1149 L CA 0.532 55.391 54.840 0.031 0.000 0.850 1149 L CB 0.055 42.131 42.059 0.028 0.000 0.966 1149 L HN 0.129 nan 8.230 nan 0.000 0.454 1150 G N 0.005 108.828 108.800 0.039 0.000 2.131 1150 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.223 1150 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.223 1150 G C 0.174 175.084 174.900 0.017 0.000 0.990 1150 G CA -0.087 45.032 45.100 0.031 0.000 0.671 1150 G HN 0.056 nan 8.290 nan 0.000 0.521 1151 V N 0.957 120.878 119.914 0.013 0.000 2.655 1151 V HA 0.259 4.379 4.120 -0.001 0.000 0.300 1151 V C 1.347 177.421 176.094 -0.034 0.000 1.044 1151 V CA 0.580 62.816 62.300 -0.106 0.000 1.095 1151 V CB 1.437 33.091 31.823 -0.282 0.000 0.952 1151 V HN 0.268 nan 8.190 nan 0.000 0.485 1152 K N 2.402 122.734 120.400 -0.112 0.000 2.380 1152 K HA 0.267 4.586 4.320 -0.001 0.000 0.198 1152 K C 0.004 176.591 176.600 -0.022 0.000 1.070 1152 K CA 0.099 56.397 56.287 0.018 0.000 1.040 1152 K CB 0.394 32.875 32.500 -0.031 0.000 0.903 1152 K HN 0.583 nan 8.250 nan 0.000 0.549 1153 N N 0.592 119.061 118.700 -0.386 0.000 2.314 1153 N HA 0.306 5.046 4.740 -0.001 0.000 0.294 1153 N C -1.090 174.076 175.510 -0.574 0.000 1.029 1153 N CA -0.357 52.375 53.050 -0.530 0.000 0.845 1153 N CB 1.463 39.123 38.487 -1.379 0.000 1.321 1153 N HN -0.145 nan 8.380 nan 0.000 0.481 1154 Y N -0.564 119.731 120.300 -0.009 0.000 2.609 1154 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 1154 Y C -0.183 175.867 175.900 0.250 0.000 1.058 1154 Y CA -0.928 57.249 58.100 0.127 0.000 1.055 1154 Y CB 1.718 40.218 38.460 0.067 0.000 1.292 1154 Y HN 0.079 nan 8.280 nan 0.000 0.476 1155 V N 1.496 121.619 119.914 0.348 0.000 2.531 1155 V HA 0.858 4.978 4.120 -0.001 0.000 0.301 1155 V C 0.021 176.222 176.094 0.178 0.000 1.034 1155 V CA -0.550 61.891 62.300 0.236 0.000 0.865 1155 V CB 1.296 33.217 31.823 0.163 0.000 0.995 1155 V HN 0.958 nan 8.190 nan 0.000 0.424 1156 G N 4.540 113.421 108.800 0.135 0.000 3.013 1156 G HA2 0.834 4.793 3.960 -0.001 0.000 0.278 1156 G HA3 0.834 4.793 3.960 -0.001 0.000 0.278 1156 G C -3.134 171.820 174.900 0.090 0.000 1.353 1156 G CA -1.648 43.519 45.100 0.111 0.000 1.043 1156 G HN 0.509 nan 8.290 nan 0.000 0.523 1157 P HA 0.291 nan 4.420 nan 0.000 0.301 1157 P C 0.222 177.561 177.300 0.065 0.000 1.348 1157 P CA -0.322 62.822 63.100 0.073 0.000 0.826 1157 P CB 2.109 33.851 31.700 0.069 0.000 0.945 1158 S N 1.794 117.522 115.700 0.048 0.000 2.481 1158 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 1158 S C 1.697 176.312 174.600 0.025 0.000 0.996 1158 S CA 1.662 59.880 58.200 0.030 0.000 0.942 1158 S CB -0.656 62.550 63.200 0.010 0.000 0.768 1158 S HN 0.670 nan 8.310 nan 0.000 0.520 1159 T N 0.045 114.618 114.554 0.031 0.000 3.067 1159 T HA 0.125 4.474 4.350 -0.001 0.000 0.261 1159 T C 0.772 175.489 174.700 0.027 0.000 1.110 1159 T CA 0.211 62.325 62.100 0.023 0.000 1.113 1159 T CB -0.065 68.817 68.868 0.024 0.000 0.917 1159 T HN 0.206 nan 8.240 nan 0.000 0.499 1160 R N 1.641 122.167 120.500 0.043 0.000 2.629 1160 R HA 0.255 4.595 4.340 -0.001 0.000 0.277 1160 R C -2.194 174.161 176.300 0.092 0.000 1.637 1160 R CA -1.772 54.358 56.100 0.051 0.000 1.663 1160 R CB 1.153 31.474 30.300 0.036 0.000 1.228 1160 R HN 0.207 nan 8.270 nan 0.000 0.632 1161 P HA -0.182 nan 4.420 nan 0.000 0.219 1161 P C 0.285 177.757 177.300 0.287 0.000 1.146 1161 P CA 1.320 64.578 63.100 0.263 0.000 0.808 1161 P CB 0.578 32.390 31.700 0.187 0.000 0.779 1162 E N -0.176 120.107 120.200 0.139 0.000 2.077 1162 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 1162 E C 2.307 178.910 176.600 0.004 0.000 0.989 1162 E CA 1.092 57.528 56.400 0.059 0.000 0.800 1162 E CB -0.514 29.206 29.700 0.035 0.000 0.746 1162 E HN 0.152 nan 8.360 nan 0.000 0.452 1163 R N 0.016 120.532 120.500 0.027 0.000 2.090 1163 R HA -0.005 4.334 4.340 -0.001 0.000 0.228 1163 R C 2.308 178.606 176.300 -0.004 0.000 1.110 1163 R CA 0.490 56.595 56.100 0.008 0.000 0.973 1163 R CB -0.874 29.443 30.300 0.027 0.000 0.869 1163 R HN 0.201 nan 8.270 nan 0.000 0.440 1164 L N 1.510 122.766 121.223 0.055 0.000 2.012 1164 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 1164 L C 2.375 179.166 176.870 -0.133 0.000 1.073 1164 L CA 2.214 57.104 54.840 0.084 0.000 0.748 1164 L CB -0.801 41.451 42.059 0.322 0.000 0.891 1164 L HN 0.257 nan 8.230 nan 0.000 0.431 1165 S N -0.982 114.448 115.700 -0.449 0.000 2.382 1165 S HA -0.260 4.210 4.470 -0.001 0.000 0.228 1165 S C 2.155 176.505 174.600 -0.416 0.000 1.027 1165 S CA 1.040 58.696 58.200 -0.906 0.000 0.991 1165 S CB -0.558 61.940 63.200 -1.171 0.000 0.823 1165 S HN 0.456 nan 8.310 nan 0.000 0.469 1166 R N 1.560 121.915 120.500 -0.241 0.000 2.070 1166 R HA 0.042 4.382 4.340 -0.001 0.000 0.233 1166 R C 2.244 178.462 176.300 -0.136 0.000 1.137 1166 R CA 1.586 57.595 56.100 -0.151 0.000 0.945 1166 R CB -1.398 28.849 30.300 -0.089 0.000 0.845 1166 R HN 0.446 nan 8.270 nan 0.000 0.430 1167 L N 0.966 122.121 121.223 -0.113 0.000 2.013 1167 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 1167 L C 2.299 179.075 176.870 -0.157 0.000 1.073 1167 L CA 2.405 57.183 54.840 -0.103 0.000 0.753 1167 L CB -0.969 41.060 42.059 -0.050 0.000 0.890 1167 L HN 0.299 nan 8.230 nan 0.000 0.432 1168 R N 0.082 120.484 120.500 -0.163 0.000 2.120 1168 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 1168 R C 2.239 178.443 176.300 -0.160 0.000 1.123 1168 R CA 1.846 57.850 56.100 -0.160 0.000 0.975 1168 R CB -0.689 29.525 30.300 -0.144 0.000 0.866 1168 R HN 0.689 nan 8.270 nan 0.000 0.446 1169 E N 0.058 120.158 120.200 -0.165 0.000 2.072 1169 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 1169 E C 1.868 178.399 176.600 -0.116 0.000 0.982 1169 E CA 1.433 57.755 56.400 -0.131 0.000 0.803 1169 E CB -0.066 29.558 29.700 -0.126 0.000 0.755 1169 E HN 0.452 nan 8.360 nan 0.000 0.453 1170 I N 1.791 122.285 120.570 -0.126 0.000 2.142 1170 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 1170 I C 2.667 178.691 176.117 -0.154 0.000 1.078 1170 I CA 1.215 62.445 61.300 -0.117 0.000 1.343 1170 I CB -0.476 37.461 38.000 -0.105 0.000 1.046 1170 I HN 0.250 nan 8.210 nan 0.000 0.405 1171 I N -0.829 119.587 120.570 -0.257 0.000 3.111 1171 I HA 0.273 4.443 4.170 -0.001 0.000 0.272 1171 I C 1.097 177.100 176.117 -0.190 0.000 1.268 1171 I CA 0.516 61.605 61.300 -0.353 0.000 1.467 1171 I CB -0.928 36.570 38.000 -0.837 0.000 1.087 1171 I HN 0.311 nan 8.210 nan 0.000 0.467 1172 G N 1.502 110.221 108.800 -0.135 0.000 2.710 1172 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.668 1172 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.668 1172 G C -0.150 174.717 174.900 -0.054 0.000 1.320 1172 G CA 0.031 45.087 45.100 -0.074 0.000 0.860 1172 G HN 0.402 nan 8.290 nan 0.000 0.538 1173 Q N -0.168 119.618 119.800 -0.022 0.000 2.319 1173 Q HA 0.061 4.400 4.340 -0.001 0.000 0.202 1173 Q C 1.780 177.795 176.000 0.025 0.000 0.896 1173 Q CA 0.826 56.629 55.803 -0.001 0.000 0.942 1173 Q CB 0.275 29.016 28.738 0.004 0.000 1.083 1173 Q HN 0.754 nan 8.270 nan 0.000 0.510 1174 D N -0.339 120.077 120.400 0.027 0.000 2.289 1174 D HA -0.009 4.631 4.640 -0.001 0.000 0.207 1174 D C 0.544 176.893 176.300 0.081 0.000 0.966 1174 D CA 0.146 54.175 54.000 0.048 0.000 0.868 1174 D CB 0.168 40.989 40.800 0.036 0.000 0.943 1174 D HN -0.148 nan 8.370 nan 0.000 0.514 1175 S N -0.118 115.630 115.700 0.080 0.000 2.608 1175 S HA 0.313 4.783 4.470 -0.001 0.000 0.261 1175 S C -0.487 174.237 174.600 0.207 0.000 1.314 1175 S CA -0.546 57.743 58.200 0.149 0.000 0.992 1175 S CB 0.680 63.946 63.200 0.109 0.000 0.935 1175 S HN 0.247 nan 8.310 nan 0.000 0.564 1176 F N 1.786 121.789 119.950 0.088 0.000 2.449 1176 F HA 0.649 5.176 4.527 -0.001 0.000 0.342 1176 F C -0.949 174.944 175.800 0.155 0.000 1.127 1176 F CA -0.981 57.068 58.000 0.082 0.000 0.975 1176 F CB 0.914 39.926 39.000 0.019 0.000 1.146 1176 F HN 0.348 nan 8.300 nan 0.000 0.444 1177 L N 8.450 129.528 121.223 -0.242 0.000 2.386 1177 L HA 0.730 5.070 4.340 -0.001 0.000 0.271 1177 L C -1.273 175.486 176.870 -0.185 0.000 0.993 1177 L CA -0.740 54.067 54.840 -0.055 0.000 0.819 1177 L CB 1.683 43.742 42.059 -0.002 0.000 1.294 1177 L HN 0.583 nan 8.230 nan 0.000 0.414 1178 I N 1.312 121.903 120.570 0.034 0.000 2.785 1178 I HA 0.932 5.102 4.170 -0.001 0.000 0.302 1178 I C -0.797 175.353 176.117 0.055 0.000 1.069 1178 I CA -0.506 60.803 61.300 0.015 0.000 1.045 1178 I CB 2.340 40.398 38.000 0.096 0.000 1.236 1178 I HN 0.711 nan 8.210 nan 0.000 0.429 1179 S N 3.781 119.496 115.700 0.026 0.000 2.546 1179 S HA 0.867 5.337 4.470 -0.001 0.000 0.274 1179 S C -3.168 171.445 174.600 0.021 0.000 1.121 1179 S CA -1.138 57.084 58.200 0.037 0.000 0.887 1179 S CB 2.546 65.771 63.200 0.042 0.000 1.094 1179 S HN 0.724 nan 8.310 nan 0.000 0.474 1180 P HA 0.889 nan 4.420 nan 0.000 0.300 1180 P C -0.195 177.120 177.300 0.024 0.000 1.306 1180 P CA -0.406 62.705 63.100 0.017 0.000 1.113 1180 P CB 2.160 33.870 31.700 0.016 0.000 1.615 1181 G N -1.325 107.485 108.800 0.016 0.000 2.497 1181 G HA2 0.006 3.966 3.960 -0.001 0.000 0.686 1181 G HA3 0.006 3.966 3.960 -0.001 0.000 0.686 1181 G C -1.437 173.465 174.900 0.003 0.000 1.288 1181 G CA -0.697 44.414 45.100 0.019 0.000 0.899 1181 G HN 0.401 nan 8.290 nan 0.000 0.608 1182 V N 1.413 121.328 119.914 0.001 0.000 2.488 1182 V HA 0.708 4.827 4.120 -0.001 0.000 0.277 1182 V C 1.226 177.314 176.094 -0.010 0.000 1.046 1182 V CA 1.408 63.702 62.300 -0.011 0.000 0.986 1182 V CB 0.687 32.502 31.823 -0.013 0.000 0.989 1182 V HN 1.966 nan 8.190 nan 0.000 0.475 1189 P HA -0.097 nan 4.420 nan 0.000 0.218 1189 P C 1.344 178.596 177.300 -0.080 0.000 1.154 1189 P CA 2.109 65.172 63.100 -0.061 0.000 0.872 1189 P CB 0.292 31.966 31.700 -0.044 0.000 0.790 1190 G N -0.201 108.551 108.800 -0.079 0.000 2.433 1190 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 1190 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 1190 G C 1.524 176.336 174.900 -0.147 0.000 1.186 1190 G CA 0.677 45.722 45.100 -0.091 0.000 0.779 1190 G HN 0.196 nan 8.290 nan 0.000 0.543 1191 E N 0.328 120.423 120.200 -0.175 0.000 2.208 1191 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 1191 E C 2.797 179.122 176.600 -0.458 0.000 0.988 1191 E CA 1.006 57.227 56.400 -0.297 0.000 0.828 1191 E CB -0.549 29.011 29.700 -0.234 0.000 0.763 1191 E HN 0.357 nan 8.360 nan 0.000 0.478 1192 T N 1.412 115.795 114.554 -0.284 0.000 2.770 1192 T HA -0.024 4.326 4.350 -0.001 0.000 0.263 1192 T C 1.815 176.380 174.700 -0.226 0.000 1.039 1192 T CA 0.516 62.467 62.100 -0.247 0.000 1.142 1192 T CB -0.161 68.640 68.868 -0.112 0.000 0.868 1192 T HN 0.102 nan 8.240 nan 0.000 0.435 1193 L N 1.238 122.363 121.223 -0.164 0.000 2.786 1193 L HA 0.127 4.466 4.340 -0.001 0.000 0.250 1193 L C 2.336 179.130 176.870 -0.126 0.000 1.151 1193 L CA 0.403 55.177 54.840 -0.111 0.000 0.910 1193 L CB -0.306 41.709 42.059 -0.072 0.000 1.082 1193 L HN 0.124 nan 8.230 nan 0.000 0.433 1194 R N -0.848 119.497 120.500 -0.259 0.000 2.282 1194 R HA 0.087 4.427 4.340 -0.001 0.000 0.195 1194 R C 1.463 177.774 176.300 0.019 0.000 0.909 1194 R CA 0.537 56.486 56.100 -0.252 0.000 1.039 1194 R CB 0.322 30.309 30.300 -0.521 0.000 1.015 1194 R HN 0.304 nan 8.270 nan 0.000 0.513 1195 F N -0.741 119.190 119.950 -0.032 0.000 2.699 1195 F HA 0.459 4.986 4.527 0.000 0.000 0.295 1195 F C 0.766 176.532 175.800 -0.057 0.000 1.052 1195 F CA -0.783 57.193 58.000 -0.039 0.000 1.239 1195 F CB 0.517 39.497 39.000 -0.033 0.000 1.018 1195 F HN -0.048 nan 8.300 nan 0.000 0.627 1196 A N 0.623 123.499 122.820 0.093 0.000 2.303 1196 A HA 0.315 4.634 4.320 -0.001 0.000 0.317 1196 A C -0.269 177.261 177.584 -0.089 0.000 1.149 1196 A CA -0.350 51.678 52.037 -0.015 0.000 0.822 1196 A CB 0.458 19.447 19.000 -0.019 0.000 1.131 1196 A HN 0.232 nan 8.150 nan 0.000 0.493 1197 D N 0.307 120.574 120.400 -0.222 0.000 2.277 1197 D HA 0.370 5.009 4.640 -0.001 0.000 0.208 1197 D C 0.488 176.675 176.300 -0.189 0.000 0.962 1197 D CA 1.848 55.685 54.000 -0.271 0.000 0.865 1197 D CB 0.236 40.642 40.800 -0.657 0.000 0.939 1197 D HN 0.785 nan 8.370 nan 0.000 0.510 1198 A N 0.145 122.858 122.820 -0.178 0.000 2.605 1198 A HA 0.564 4.884 4.320 -0.001 0.000 0.294 1198 A C -1.374 176.188 177.584 -0.036 0.000 1.062 1198 A CA -0.939 51.063 52.037 -0.058 0.000 0.682 1198 A CB 0.709 19.721 19.000 0.020 0.000 1.278 1198 A HN 0.151 nan 8.150 nan 0.000 0.410 1199 I N -0.753 119.810 120.570 -0.012 0.000 2.562 1199 I HA 0.778 4.948 4.170 -0.001 0.000 0.301 1199 I C -0.774 175.344 176.117 0.001 0.000 1.003 1199 I CA -0.934 60.360 61.300 -0.009 0.000 1.127 1199 I CB 1.624 39.613 38.000 -0.018 0.000 1.304 1199 I HN 0.482 nan 8.210 nan 0.000 0.446 1200 I N 5.381 125.950 120.570 -0.001 0.000 2.336 1200 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 1200 I C -0.626 175.489 176.117 -0.003 0.000 0.991 1200 I CA -0.808 60.492 61.300 -0.001 0.000 1.227 1200 I CB 1.799 39.795 38.000 -0.007 0.000 1.366 1200 I HN 0.348 nan 8.210 nan 0.000 0.466 1201 V N 5.556 125.468 119.914 -0.002 0.000 2.531 1201 V HA 0.587 4.707 4.120 -0.001 0.000 0.301 1201 V C 0.485 176.575 176.094 -0.006 0.000 1.034 1201 V CA -0.295 61.993 62.300 -0.019 0.000 0.865 1201 V CB 1.388 33.191 31.823 -0.034 0.000 0.995 1201 V HN 0.969 nan 8.190 nan 0.000 0.424 1202 G N 2.506 111.285 108.800 -0.035 0.000 2.508 1202 G HA2 0.377 4.337 3.960 -0.001 0.000 0.217 1202 G HA3 0.377 4.337 3.960 -0.001 0.000 0.217 1202 G C 1.393 176.005 174.900 -0.481 0.000 2.004 1202 G CA 0.706 45.798 45.100 -0.014 0.000 0.750 1202 G HN 0.839 nan 8.290 nan 0.000 0.730 1203 A N 0.692 123.057 122.820 -0.758 0.000 1.986 1203 A HA -0.029 4.291 4.320 -0.001 0.000 0.220 1203 A C 2.549 179.776 177.584 -0.595 0.000 1.171 1203 A CA 2.549 53.911 52.037 -1.126 0.000 0.640 1203 A CB -0.811 17.857 19.000 -0.554 0.000 0.811 1203 A HN 0.363 nan 8.150 nan 0.000 0.451 1204 S N -0.606 114.894 115.700 -0.334 0.000 2.420 1204 S HA -0.130 4.340 4.470 -0.001 0.000 0.237 1204 S C 1.673 176.160 174.600 -0.188 0.000 1.023 1204 S CA 1.639 59.716 58.200 -0.205 0.000 0.991 1204 S CB -0.371 62.746 63.200 -0.138 0.000 0.792 1204 S HN 0.601 nan 8.310 nan 0.000 0.488 1205 I N -0.135 120.308 120.570 -0.210 0.000 2.681 1205 I HA -0.020 4.149 4.170 -0.001 0.000 0.247 1205 I C 2.162 178.241 176.117 -0.064 0.000 1.091 1205 I CA 0.541 61.768 61.300 -0.122 0.000 1.442 1205 I CB -0.427 37.532 38.000 -0.069 0.000 1.219 1205 I HN 0.352 nan 8.210 nan 0.000 0.451 1206 Y N 1.039 121.321 120.300 -0.029 0.000 2.497 1206 Y HA 0.050 4.600 4.550 -0.001 0.000 0.292 1206 Y C 1.722 177.615 175.900 -0.012 0.000 1.137 1206 Y CA 0.874 58.964 58.100 -0.018 0.000 1.285 1206 Y CB -0.978 37.481 38.460 -0.003 0.000 0.991 1206 Y HN 0.076 nan 8.280 nan 0.000 0.556 1207 L N 0.346 121.551 121.223 -0.030 0.000 2.616 1207 L HA 0.441 4.780 4.340 -0.001 0.000 0.229 1207 L C 1.323 178.186 176.870 -0.012 0.000 1.110 1207 L CA -0.099 54.755 54.840 0.024 0.000 0.884 1207 L CB -0.273 41.751 42.059 -0.058 0.000 1.115 1207 L HN 0.259 nan 8.230 nan 0.000 0.481 1208 A N 0.319 123.115 122.820 -0.041 0.000 2.445 1208 A HA 0.064 4.384 4.320 -0.001 0.000 0.242 1208 A C 0.565 178.139 177.584 -0.017 0.000 1.075 1208 A CA -0.194 51.819 52.037 -0.040 0.000 0.777 1208 A CB 0.230 19.192 19.000 -0.063 0.000 1.013 1208 A HN 0.283 nan 8.150 nan 0.000 0.493 1209 D N 0.408 120.798 120.400 -0.017 0.000 2.149 1209 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 1209 D C 0.504 176.798 176.300 -0.011 0.000 0.990 1209 D CA 1.654 55.649 54.000 -0.008 0.000 0.839 1209 D CB 0.079 40.874 40.800 -0.009 0.000 0.948 1209 D HN 0.465 nan 8.370 nan 0.000 0.460 1210 N N -0.615 118.070 118.700 -0.024 0.000 2.682 1210 N HA 0.164 4.904 4.740 -0.001 0.000 0.252 1210 N C -2.281 173.195 175.510 -0.057 0.000 1.081 1210 N CA -1.967 51.064 53.050 -0.031 0.000 0.844 1210 N CB 1.560 40.029 38.487 -0.031 0.000 1.167 1210 N HN -0.246 nan 8.380 nan 0.000 0.523 1211 P HA -0.060 nan 4.420 nan 0.000 0.215 1211 P C 1.010 178.214 177.300 -0.161 0.000 1.157 1211 P CA 1.355 64.408 63.100 -0.078 0.000 0.868 1211 P CB 0.346 32.024 31.700 -0.036 0.000 0.788 1212 A N -0.177 122.549 122.820 -0.157 0.000 1.933 1212 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 1212 A C 2.294 179.621 177.584 -0.427 0.000 1.175 1212 A CA 2.143 53.990 52.037 -0.317 0.000 0.628 1212 A CB -1.591 17.384 19.000 -0.041 0.000 0.814 1212 A HN 0.194 nan 8.150 nan 0.000 0.444 1213 A N -0.121 122.580 122.820 -0.198 0.000 1.873 1213 A HA 0.186 4.506 4.320 -0.001 0.000 0.215 1213 A C 2.536 180.017 177.584 -0.173 0.000 1.186 1213 A CA 2.071 54.021 52.037 -0.144 0.000 0.616 1213 A CB -1.115 17.843 19.000 -0.071 0.000 0.823 1213 A HN 1.075 nan 8.150 nan 0.000 0.442 1214 A N -0.092 122.632 122.820 -0.159 0.000 1.908 1214 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 1214 A C 2.512 179.985 177.584 -0.185 0.000 1.181 1214 A CA 2.322 54.275 52.037 -0.141 0.000 0.627 1214 A CB -1.056 17.873 19.000 -0.119 0.000 0.818 1214 A HN 1.060 nan 8.150 nan 0.000 0.445 1215 A N -0.161 122.486 122.820 -0.289 0.000 1.858 1215 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 1215 A C 2.558 179.940 177.584 -0.337 0.000 1.190 1215 A CA 2.254 54.088 52.037 -0.338 0.000 0.617 1215 A CB -1.185 17.501 19.000 -0.523 0.000 0.827 1215 A HN 1.113 nan 8.150 nan 0.000 0.443 1216 A N -0.428 122.082 122.820 -0.516 0.000 1.883 1216 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 1216 A C 2.488 180.036 177.584 -0.059 0.000 1.186 1216 A CA 2.157 54.091 52.037 -0.172 0.000 0.624 1216 A CB -1.604 17.359 19.000 -0.062 0.000 0.822 1216 A HN 0.882 nan 8.150 nan 0.000 0.444 1217 G N -0.182 108.563 108.800 -0.091 0.000 2.469 1217 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 1217 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 1217 G C 1.515 176.389 174.900 -0.044 0.000 1.136 1217 G CA 1.246 46.314 45.100 -0.054 0.000 0.759 1217 G HN 0.511 nan 8.290 nan 0.000 0.562 1218 I N 1.199 121.734 120.570 -0.059 0.000 2.233 1218 I HA -0.082 4.087 4.170 -0.001 0.000 0.243 1218 I C 2.756 178.864 176.117 -0.015 0.000 1.093 1218 I CA 1.088 62.363 61.300 -0.042 0.000 1.380 1218 I CB -0.233 37.735 38.000 -0.053 0.000 1.067 1218 I HN 0.345 nan 8.210 nan 0.000 0.413 1219 I N -0.658 119.917 120.570 0.008 0.000 2.361 1219 I HA -0.189 3.981 4.170 -0.001 0.000 0.251 1219 I C 0.962 177.094 176.117 0.026 0.000 1.133 1219 I CA 1.353 62.675 61.300 0.036 0.000 1.413 1219 I CB -0.651 37.404 38.000 0.092 0.000 1.073 1219 I HN 0.127 nan 8.210 nan 0.000 0.424 1220 E N 2.739 122.953 120.200 0.023 0.000 3.057 1220 E HA 0.142 4.492 4.350 -0.001 0.000 0.314 1220 E C -0.409 176.192 176.600 0.001 0.000 1.433 1220 E CA -0.135 56.274 56.400 0.015 0.000 1.546 1220 E CB -0.181 29.527 29.700 0.014 0.000 1.224 1220 E HN 0.519 nan 8.360 nan 0.000 0.483 1221 S N 0.000 115.699 115.700 -0.002 0.000 2.498 1221 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1221 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1221 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 1221 S HN 0.000 nan 8.310 nan 0.000 0.517