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 1nv4_1_A DATA FIRST_RESID 1007 DATA SEQUENCE DTNIVTLTRF VMEEGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHL DATA SEQUENCE YGIAGSTNVT GDQVKKLDVL SNDLVINVLK SSFATCVLVS EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRDVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 1007 D HA 0.000 nan 4.640 nan 0.000 0.175 1007 D C 0.000 176.308 176.300 0.014 0.000 2.045 1007 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1007 D CB 0.000 40.805 40.800 0.009 0.000 0.688 1008 T N -1.937 112.625 114.554 0.014 0.000 3.169 1008 T HA 0.185 4.518 4.350 -0.029 0.000 0.250 1008 T C 0.530 175.241 174.700 0.018 0.000 1.111 1008 T CA -0.227 61.882 62.100 0.014 0.000 1.010 1008 T CB -0.235 68.640 68.868 0.011 0.000 0.984 1008 T HN 0.081 nan 8.240 nan 0.000 0.537 1009 N N 0.889 119.602 118.700 0.023 0.000 2.664 1009 N HA 0.410 5.132 4.740 -0.029 0.000 0.257 1009 N C -1.628 173.906 175.510 0.039 0.000 1.108 1009 N CA -0.718 52.350 53.050 0.029 0.000 0.822 1009 N CB 0.395 38.898 38.487 0.028 0.000 1.199 1009 N HN 0.124 nan 8.380 nan 0.000 0.529 1010 I N 2.338 122.934 120.570 0.044 0.000 2.304 1010 I HA 0.219 4.371 4.170 -0.029 0.000 0.291 1010 I C 0.019 176.186 176.117 0.083 0.000 1.018 1010 I CA -0.917 60.417 61.300 0.057 0.000 1.260 1010 I CB 1.463 39.491 38.000 0.048 0.000 1.390 1010 I HN 0.149 nan 8.210 nan 0.000 0.475 1011 V N 6.083 126.059 119.914 0.104 0.000 2.223 1011 V HA 0.147 4.250 4.120 -0.029 0.000 0.249 1011 V C 0.918 177.141 176.094 0.214 0.000 1.233 1011 V CA -0.447 61.948 62.300 0.158 0.000 1.131 1011 V CB -0.791 31.133 31.823 0.169 0.000 1.298 1011 V HN 0.920 nan 8.190 nan 0.000 0.498 1012 T N 1.037 115.703 114.554 0.187 0.000 2.849 1012 T HA 0.340 4.672 4.350 -0.029 0.000 0.284 1012 T C 1.258 176.070 174.700 0.188 0.000 1.004 1012 T CA -0.433 61.777 62.100 0.184 0.000 1.021 1012 T CB 1.486 70.419 68.868 0.108 0.000 1.013 1012 T HN 0.305 nan 8.240 nan 0.000 0.527 1013 L N 1.202 122.416 121.223 -0.014 0.000 2.043 1013 L HA -0.133 4.190 4.340 -0.029 0.000 0.212 1013 L C 2.678 179.455 176.870 -0.155 0.000 1.075 1013 L CA 2.144 56.687 54.840 -0.496 0.000 0.752 1013 L CB -1.032 40.554 42.059 -0.788 0.000 0.891 1013 L HN 0.955 nan 8.230 nan 0.000 0.432 1014 T N -0.639 113.878 114.554 -0.061 0.000 2.652 1014 T HA -0.282 4.051 4.350 -0.029 0.000 0.267 1014 T C 1.868 176.592 174.700 0.041 0.000 1.039 1014 T CA 1.839 63.929 62.100 -0.018 0.000 1.153 1014 T CB -0.314 68.551 68.868 -0.004 0.000 0.863 1014 T HN 0.393 nan 8.240 nan 0.000 0.428 1015 R N 0.076 120.625 120.500 0.081 0.000 2.080 1015 R HA -0.111 4.211 4.340 -0.029 0.000 0.236 1015 R C 2.209 178.586 176.300 0.128 0.000 1.137 1015 R CA 1.614 57.770 56.100 0.093 0.000 0.943 1015 R CB -0.709 29.655 30.300 0.106 0.000 0.846 1015 R HN 0.374 nan 8.270 nan 0.000 0.431 1016 F N 0.652 120.643 119.950 0.067 0.000 2.065 1016 F HA -0.234 4.277 4.527 -0.028 0.000 0.298 1016 F C 1.936 177.767 175.800 0.051 0.000 1.112 1016 F CA 1.900 59.965 58.000 0.107 0.000 1.212 1016 F CB -0.260 38.901 39.000 0.268 0.000 0.975 1016 F HN -0.123 nan 8.300 nan 0.000 0.476 1017 V N 0.338 120.380 119.914 0.213 0.000 2.970 1017 V HA -0.265 3.837 4.120 -0.029 0.000 0.260 1017 V C 2.025 178.119 176.094 0.001 0.000 1.100 1017 V CA 1.614 63.971 62.300 0.095 0.000 1.122 1017 V CB -0.502 31.348 31.823 0.044 0.000 0.721 1017 V HN 0.417 nan 8.190 nan 0.000 0.483 1018 M N -0.989 118.609 119.600 -0.004 0.000 2.299 1018 M HA -0.039 4.424 4.480 -0.029 0.000 0.264 1018 M C 2.133 178.405 176.300 -0.046 0.000 1.095 1018 M CA 1.449 56.739 55.300 -0.017 0.000 1.165 1018 M CB -0.271 32.328 32.600 -0.002 0.000 1.349 1018 M HN 0.253 nan 8.290 nan 0.000 0.446 1019 E N 0.774 120.931 120.200 -0.070 0.000 1.998 1019 E HA -0.238 4.094 4.350 -0.029 0.000 0.196 1019 E C 1.862 178.382 176.600 -0.133 0.000 1.003 1019 E CA 1.378 57.723 56.400 -0.092 0.000 0.829 1019 E CB -0.127 29.514 29.700 -0.099 0.000 0.777 1019 E HN 0.372 nan 8.360 nan 0.000 0.460 1020 E N -0.401 119.650 120.200 -0.248 0.000 2.233 1020 E HA -0.183 4.150 4.350 -0.029 0.000 0.199 1020 E C 1.345 177.864 176.600 -0.135 0.000 1.004 1020 E CA 1.161 57.410 56.400 -0.252 0.000 0.819 1020 E CB -0.120 29.290 29.700 -0.484 0.000 0.738 1020 E HN 0.284 nan 8.360 nan 0.000 0.478 1021 G N -0.176 108.565 108.800 -0.099 0.000 3.434 1021 G HA2 -0.010 3.933 3.960 -0.029 0.000 0.258 1021 G HA3 -0.010 3.933 3.960 -0.029 0.000 0.258 1021 G C 1.197 176.081 174.900 -0.026 0.000 1.128 1021 G CA -0.468 44.606 45.100 -0.043 0.000 0.792 1021 G HN -0.008 nan 8.290 nan 0.000 0.539 1022 R N 0.096 120.575 120.500 -0.035 0.000 2.115 1022 R HA 0.040 4.362 4.340 -0.029 0.000 0.226 1022 R C 2.203 178.494 176.300 -0.014 0.000 1.100 1022 R CA 0.557 56.645 56.100 -0.021 0.000 0.980 1022 R CB 0.056 30.342 30.300 -0.024 0.000 0.875 1022 R HN 0.088 nan 8.270 nan 0.000 0.445 1023 K N 0.887 121.276 120.400 -0.018 0.000 1.977 1023 K HA -0.088 4.215 4.320 -0.029 0.000 0.218 1023 K C 1.576 178.175 176.600 -0.001 0.000 1.051 1023 K CA 2.057 58.338 56.287 -0.010 0.000 0.953 1023 K CB -0.763 31.730 32.500 -0.012 0.000 0.727 1023 K HN 0.147 nan 8.250 nan 0.000 0.445 1024 A N 0.960 123.782 122.820 0.004 0.000 2.258 1024 A HA -0.020 4.283 4.320 -0.029 0.000 0.206 1024 A C 0.540 178.133 177.584 0.015 0.000 1.222 1024 A CA 1.077 53.122 52.037 0.013 0.000 0.822 1024 A CB -0.594 18.419 19.000 0.022 0.000 0.804 1024 A HN 0.460 nan 8.150 nan 0.000 0.483 1025 R N -1.691 118.815 120.500 0.010 0.000 3.902 1025 R HA -0.244 4.079 4.340 -0.029 0.000 0.356 1025 R C 1.081 177.393 176.300 0.020 0.000 0.284 1025 R CA 1.408 57.514 56.100 0.011 0.000 1.171 1025 R CB -2.247 28.058 30.300 0.008 0.000 0.939 1025 R HN 1.990 nan 8.270 nan 0.000 0.580 1026 G N -1.456 107.358 108.800 0.023 0.000 2.758 1026 G HA2 -0.213 3.729 3.960 -0.029 0.000 0.686 1026 G HA3 -0.213 3.729 3.960 -0.029 0.000 0.686 1026 G C 0.607 175.526 174.900 0.032 0.000 1.389 1026 G CA 1.064 46.184 45.100 0.034 0.000 0.845 1026 G HN 1.156 nan 8.290 nan 0.000 0.572 1027 T N -1.870 112.706 114.554 0.036 0.000 2.929 1027 T HA 0.325 4.657 4.350 -0.029 0.000 0.271 1027 T C 2.624 177.350 174.700 0.043 0.000 1.085 1027 T CA 1.963 64.082 62.100 0.032 0.000 1.125 1027 T CB -0.261 68.624 68.868 0.029 0.000 0.874 1027 T HN 2.826 nan 8.240 nan 0.000 0.494 1028 G N 1.893 110.730 108.800 0.062 0.000 2.136 1028 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.242 1028 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.242 1028 G C 0.505 175.450 174.900 0.076 0.000 0.989 1028 G CA 0.382 45.515 45.100 0.056 0.000 0.682 1028 G HN 0.742 nan 8.290 nan 0.000 0.522 1029 E N -0.983 119.297 120.200 0.133 0.000 2.435 1029 E HA 0.130 4.463 4.350 -0.029 0.000 0.195 1029 E C 2.194 178.873 176.600 0.133 0.000 1.029 1029 E CA 0.858 57.355 56.400 0.161 0.000 0.865 1029 E CB -0.095 29.738 29.700 0.222 0.000 0.833 1029 E HN 0.557 nan 8.360 nan 0.000 0.510 1030 M N 1.925 121.586 119.600 0.101 0.000 2.132 1030 M HA -0.070 4.392 4.480 -0.029 0.000 0.263 1030 M C 1.972 178.204 176.300 -0.113 0.000 1.065 1030 M CA 1.808 57.028 55.300 -0.133 0.000 1.122 1030 M CB -0.494 32.020 32.600 -0.143 0.000 1.365 1030 M HN -0.060 nan 8.290 nan 0.000 0.411 1031 T N 0.598 115.125 114.554 -0.045 0.000 2.720 1031 T HA -0.197 4.136 4.350 -0.029 0.000 0.268 1031 T C 1.739 176.407 174.700 -0.053 0.000 1.037 1031 T CA 1.924 63.994 62.100 -0.050 0.000 1.144 1031 T CB -0.310 68.547 68.868 -0.019 0.000 0.864 1031 T HN 0.557 nan 8.240 nan 0.000 0.444 1032 Q N 0.254 120.044 119.800 -0.016 0.000 2.096 1032 Q HA -0.038 4.285 4.340 -0.029 0.000 0.204 1032 Q C 2.377 178.346 176.000 -0.051 0.000 0.982 1032 Q CA 0.960 56.760 55.803 -0.005 0.000 0.850 1032 Q CB -0.324 28.448 28.738 0.056 0.000 0.901 1032 Q HN 0.326 nan 8.270 nan 0.000 0.422 1033 L N 0.649 121.824 121.223 -0.080 0.000 1.994 1033 L HA -0.186 4.137 4.340 -0.029 0.000 0.208 1033 L C 2.087 178.824 176.870 -0.222 0.000 1.071 1033 L CA 1.739 56.492 54.840 -0.146 0.000 0.745 1033 L CB -0.551 41.381 42.059 -0.212 0.000 0.892 1033 L HN 0.351 nan 8.230 nan 0.000 0.431 1034 L N -0.352 120.727 121.223 -0.240 0.000 2.109 1034 L HA -0.194 4.129 4.340 -0.029 0.000 0.207 1034 L C 2.295 179.008 176.870 -0.261 0.000 1.086 1034 L CA 0.704 55.362 54.840 -0.304 0.000 0.760 1034 L CB -0.583 41.311 42.059 -0.275 0.000 0.910 1034 L HN 0.330 nan 8.230 nan 0.000 0.437 1035 N N -0.275 118.322 118.700 -0.172 0.000 2.120 1035 N HA -0.147 4.576 4.740 -0.029 0.000 0.188 1035 N C 2.055 177.493 175.510 -0.120 0.000 1.024 1035 N CA 1.549 54.526 53.050 -0.121 0.000 0.852 1035 N CB -0.249 38.198 38.487 -0.067 0.000 1.003 1035 N HN 0.136 nan 8.380 nan 0.000 0.424 1036 S N 0.881 116.503 115.700 -0.130 0.000 2.356 1036 S HA -0.099 4.354 4.470 -0.029 0.000 0.223 1036 S C 1.892 176.388 174.600 -0.174 0.000 1.032 1036 S CA 0.619 58.740 58.200 -0.132 0.000 1.005 1036 S CB -0.390 62.729 63.200 -0.135 0.000 0.867 1036 S HN 0.228 nan 8.310 nan 0.000 0.449 1037 L N 1.369 122.440 121.223 -0.254 0.000 2.083 1037 L HA -0.064 4.258 4.340 -0.029 0.000 0.209 1037 L C 2.253 178.963 176.870 -0.267 0.000 1.083 1037 L CA 1.453 56.098 54.840 -0.325 0.000 0.752 1037 L CB -0.867 40.884 42.059 -0.514 0.000 0.899 1037 L HN 0.339 nan 8.230 nan 0.000 0.433 1038 C N -1.120 118.025 119.300 -0.258 0.000 2.425 1038 C HA -0.165 4.278 4.460 -0.029 0.000 0.277 1038 C C 2.646 177.678 174.990 0.068 0.000 1.280 1038 C CA 1.437 60.354 59.018 -0.169 0.000 1.744 1038 C CB -1.226 26.431 27.740 -0.138 0.000 1.989 1038 C HN 0.614 nan 8.230 nan 0.000 0.491 1039 T N 1.022 115.577 114.554 0.002 0.000 2.708 1039 T HA -0.142 4.191 4.350 -0.029 0.000 0.266 1039 T C 2.107 176.809 174.700 0.003 0.000 1.037 1039 T CA 1.734 63.843 62.100 0.015 0.000 1.146 1039 T CB -0.418 68.435 68.868 -0.024 0.000 0.865 1039 T HN 0.648 nan 8.240 nan 0.000 0.435 1040 A N 0.875 123.668 122.820 -0.045 0.000 1.902 1040 A HA -0.052 4.251 4.320 -0.029 0.000 0.217 1040 A C 2.576 180.169 177.584 0.014 0.000 1.181 1040 A CA 1.361 53.368 52.037 -0.049 0.000 0.623 1040 A CB -0.995 17.938 19.000 -0.113 0.000 0.818 1040 A HN 0.360 nan 8.150 nan 0.000 0.443 1041 V N 0.066 120.015 119.914 0.059 0.000 2.407 1041 V HA -0.264 3.839 4.120 -0.029 0.000 0.248 1041 V C 2.432 178.685 176.094 0.266 0.000 1.055 1041 V CA 2.311 64.738 62.300 0.211 0.000 1.049 1041 V CB -0.648 31.294 31.823 0.198 0.000 0.662 1041 V HN 0.542 nan 8.190 nan 0.000 0.455 1042 K N 0.189 120.727 120.400 0.230 0.000 2.057 1042 K HA -0.120 4.183 4.320 -0.029 0.000 0.207 1042 K C 2.303 178.919 176.600 0.028 0.000 1.049 1042 K CA 1.467 57.829 56.287 0.124 0.000 0.931 1042 K CB -0.381 32.160 32.500 0.068 0.000 0.714 1042 K HN 0.480 nan 8.250 nan 0.000 0.440 1043 A N 1.250 124.075 122.820 0.009 0.000 1.930 1043 A HA -0.120 4.182 4.320 -0.029 0.000 0.217 1043 A C 2.086 179.624 177.584 -0.076 0.000 1.175 1043 A CA 1.193 53.209 52.037 -0.035 0.000 0.627 1043 A CB -0.492 18.488 19.000 -0.033 0.000 0.815 1043 A HN 0.161 nan 8.150 nan 0.000 0.443 1044 I N -0.915 119.602 120.570 -0.089 0.000 2.202 1044 I HA -0.205 3.947 4.170 -0.029 0.000 0.242 1044 I C 2.831 178.713 176.117 -0.392 0.000 1.091 1044 I CA 1.422 62.593 61.300 -0.215 0.000 1.368 1044 I CB -0.311 37.567 38.000 -0.204 0.000 1.058 1044 I HN 0.394 nan 8.210 nan 0.000 0.410 1045 S N 0.286 115.773 115.700 -0.354 0.000 2.359 1045 S HA -0.228 4.224 4.470 -0.029 0.000 0.224 1045 S C 2.109 176.608 174.600 -0.169 0.000 1.035 1045 S CA 2.448 60.472 58.200 -0.294 0.000 1.018 1045 S CB -0.411 62.827 63.200 0.062 0.000 0.876 1045 S HN 0.441 nan 8.310 nan 0.000 0.448 1046 T N 1.948 116.436 114.554 -0.110 0.000 2.720 1046 T HA -0.017 4.315 4.350 -0.029 0.000 0.268 1046 T C 2.041 176.676 174.700 -0.108 0.000 1.037 1046 T CA 1.373 63.420 62.100 -0.089 0.000 1.144 1046 T CB -0.697 68.130 68.868 -0.068 0.000 0.864 1046 T HN 0.543 nan 8.240 nan 0.000 0.444 1047 A N 0.872 123.613 122.820 -0.131 0.000 1.898 1047 A HA -0.014 4.289 4.320 -0.029 0.000 0.216 1047 A C 2.590 180.080 177.584 -0.157 0.000 1.181 1047 A CA 1.176 53.131 52.037 -0.136 0.000 0.620 1047 A CB -0.953 17.969 19.000 -0.130 0.000 0.819 1047 A HN 0.349 nan 8.150 nan 0.000 0.442 1048 V N -0.113 119.691 119.914 -0.183 0.000 2.343 1048 V HA -0.230 3.873 4.120 -0.029 0.000 0.247 1048 V C 2.608 178.651 176.094 -0.084 0.000 1.051 1048 V CA 2.245 64.457 62.300 -0.146 0.000 1.036 1048 V CB -0.773 30.917 31.823 -0.221 0.000 0.654 1048 V HN 0.438 nan 8.190 nan 0.000 0.451 1049 R N 0.939 121.391 120.500 -0.079 0.000 2.241 1049 R HA -0.083 4.239 4.340 -0.029 0.000 0.224 1049 R C 1.602 177.871 176.300 -0.053 0.000 1.101 1049 R CA 0.956 57.032 56.100 -0.040 0.000 0.995 1049 R CB -0.295 29.984 30.300 -0.035 0.000 0.870 1049 R HN 0.748 nan 8.270 nan 0.000 0.463 1050 K N -2.294 118.049 120.400 -0.095 0.000 2.706 1050 K HA 0.401 4.703 4.320 -0.029 0.000 0.203 1050 K C 0.884 177.360 176.600 -0.207 0.000 1.102 1050 K CA 0.311 56.527 56.287 -0.118 0.000 1.058 1050 K CB 0.840 33.278 32.500 -0.104 0.000 0.779 1050 K HN -0.055 nan 8.250 nan 0.000 0.483 1051 A N 1.362 124.016 122.820 -0.278 0.000 1.902 1051 A HA -0.035 4.267 4.320 -0.029 0.000 0.217 1051 A C 2.212 179.325 177.584 -0.783 0.000 1.181 1051 A CA 1.931 53.646 52.037 -0.537 0.000 0.623 1051 A CB -1.016 17.586 19.000 -0.663 0.000 0.818 1051 A HN 0.550 nan 8.150 nan 0.000 0.443 1052 G N -0.337 108.037 108.800 -0.709 0.000 2.408 1052 G HA2 -0.112 3.831 3.960 -0.029 0.000 0.217 1052 G HA3 -0.112 3.831 3.960 -0.029 0.000 0.217 1052 G C 1.320 175.998 174.900 -0.369 0.000 1.150 1052 G CA 1.019 45.870 45.100 -0.415 0.000 0.776 1052 G HN 0.370 nan 8.290 nan 0.000 0.542 1053 I N 1.478 121.862 120.570 -0.309 0.000 2.546 1053 I HA 0.026 4.179 4.170 -0.029 0.000 0.255 1053 I C 2.703 178.536 176.117 -0.473 0.000 1.163 1053 I CA 0.862 61.959 61.300 -0.337 0.000 1.457 1053 I CB -0.691 37.200 38.000 -0.181 0.000 1.092 1053 I HN 0.238 nan 8.210 nan 0.000 0.434 1054 A N -0.877 121.719 122.820 -0.373 0.000 2.379 1054 A HA 0.069 4.372 4.320 -0.029 0.000 0.236 1054 A C 0.478 177.978 177.584 -0.140 0.000 1.272 1054 A CA -0.200 51.706 52.037 -0.219 0.000 0.886 1054 A CB -0.923 17.987 19.000 -0.149 0.000 0.962 1054 A HN 0.604 nan 8.150 nan 0.000 0.504 1055 H N -1.588 117.401 119.070 -0.136 0.000 2.713 1055 H HA -0.153 4.388 4.556 -0.026 0.000 0.311 1055 H C 0.422 175.675 175.328 -0.125 0.000 1.175 1055 H CA 0.862 56.846 56.048 -0.106 0.000 1.143 1055 H CB -2.077 27.658 29.762 -0.046 0.000 1.434 1055 H HN 0.473 nan 8.280 nan 0.000 0.418 1056 L N -0.707 120.399 121.223 -0.195 0.000 2.628 1056 L HA 0.165 4.488 4.340 -0.029 0.000 0.229 1056 L C 0.642 177.452 176.870 -0.100 0.000 1.137 1056 L CA -0.001 54.748 54.840 -0.151 0.000 0.909 1056 L CB 0.016 41.955 42.059 -0.200 0.000 1.137 1056 L HN 0.336 nan 8.230 nan 0.000 0.470 1057 Y N 0.337 120.652 120.300 0.024 0.000 2.316 1057 Y HA 0.542 5.075 4.550 -0.027 0.000 0.324 1057 Y C 1.243 177.161 175.900 0.030 0.000 1.267 1057 Y CA -0.041 58.072 58.100 0.021 0.000 1.311 1057 Y CB 1.244 39.714 38.460 0.017 0.000 1.267 1057 Y HN 0.116 nan 8.280 nan 0.000 0.516 1058 G N 0.914 109.841 108.800 0.212 0.000 2.498 1058 G HA2 -0.107 3.835 3.960 -0.029 0.000 0.651 1058 G HA3 -0.107 3.835 3.960 -0.029 0.000 0.651 1058 G C -1.355 173.596 174.900 0.086 0.000 1.284 1058 G CA -0.591 44.581 45.100 0.119 0.000 0.950 1058 G HN 0.948 nan 8.290 nan 0.000 0.511 1059 I N -1.895 118.712 120.570 0.060 0.000 2.676 1059 I HA 0.817 4.969 4.170 -0.029 0.000 0.309 1059 I C 1.177 177.316 176.117 0.037 0.000 0.990 1059 I CA -0.217 61.110 61.300 0.046 0.000 1.168 1059 I CB 1.977 39.998 38.000 0.036 0.000 1.343 1059 I HN 1.331 nan 8.210 nan 0.000 0.482 1060 A N 3.535 126.373 122.820 0.030 0.000 2.081 1060 A HA 0.420 4.723 4.320 -0.029 0.000 0.214 1060 A C 1.530 179.124 177.584 0.016 0.000 1.158 1060 A CA 0.499 52.549 52.037 0.022 0.000 0.724 1060 A CB -0.822 18.190 19.000 0.019 0.000 0.826 1060 A HN 1.900 nan 8.150 nan 0.000 0.463 1061 G N -0.386 108.424 108.800 0.017 0.000 2.520 1061 G HA2 0.184 4.127 3.960 -0.029 0.000 0.264 1061 G HA3 0.184 4.127 3.960 -0.029 0.000 0.264 1061 G C -0.039 174.867 174.900 0.009 0.000 1.140 1061 G CA 0.585 45.692 45.100 0.013 0.000 1.012 1061 G HN 1.996 nan 8.290 nan 0.000 0.511 1062 S N -1.846 113.860 115.700 0.009 0.000 2.627 1062 S HA 0.850 5.303 4.470 -0.029 0.000 0.268 1062 S C -0.716 173.886 174.600 0.003 0.000 1.130 1062 S CA 0.080 58.283 58.200 0.004 0.000 0.819 1062 S CB 2.154 65.355 63.200 0.002 0.000 1.100 1062 S HN 1.237 nan 8.310 nan 0.000 0.465 1063 T N 2.328 116.880 114.554 -0.003 0.000 2.893 1063 T HA 0.675 5.007 4.350 -0.029 0.000 0.293 1063 T C -0.556 174.130 174.700 -0.024 0.000 1.027 1063 T CA -0.834 61.261 62.100 -0.008 0.000 0.988 1063 T CB 1.348 70.214 68.868 -0.004 0.000 1.043 1063 T HN 0.901 nan 8.240 nan 0.000 0.461 1064 N N 0.736 119.414 118.700 -0.037 0.000 2.447 1064 N HA 0.265 4.987 4.740 -0.029 0.000 0.271 1064 N C 1.690 177.140 175.510 -0.100 0.000 1.226 1064 N CA -0.662 52.343 53.050 -0.075 0.000 0.980 1064 N CB -0.109 38.324 38.487 -0.091 0.000 1.206 1064 N HN 0.392 nan 8.380 nan 0.000 0.558 1065 V N -3.009 116.799 119.914 -0.178 0.000 2.380 1065 V HA -0.236 3.867 4.120 -0.029 0.000 0.251 1065 V C 1.348 177.361 176.094 -0.134 0.000 1.063 1065 V CA 2.367 64.553 62.300 -0.189 0.000 1.055 1065 V CB -1.936 29.654 31.823 -0.388 0.000 0.657 1065 V HN 0.822 nan 8.190 nan 0.000 0.455 1066 T N -1.284 113.192 114.554 -0.131 0.000 3.129 1066 T HA 0.461 4.793 4.350 -0.029 0.000 0.251 1066 T C 1.459 176.145 174.700 -0.024 0.000 1.117 1066 T CA 0.569 62.638 62.100 -0.052 0.000 1.034 1066 T CB 0.004 68.863 68.868 -0.016 0.000 0.968 1066 T HN 1.574 nan 8.240 nan 0.000 0.526 1067 G N 1.838 110.620 108.800 -0.031 0.000 2.160 1067 G HA2 -0.186 3.757 3.960 -0.029 0.000 0.244 1067 G HA3 -0.186 3.757 3.960 -0.029 0.000 0.244 1067 G C -0.551 174.351 174.900 0.003 0.000 1.022 1067 G CA -0.326 44.768 45.100 -0.010 0.000 0.741 1067 G HN 0.505 nan 8.290 nan 0.000 0.508 1068 D N -0.367 120.033 120.400 -0.000 0.000 2.283 1068 D HA 0.473 5.095 4.640 -0.029 0.000 0.248 1068 D C 0.631 176.940 176.300 0.014 0.000 1.072 1068 D CA -0.125 53.884 54.000 0.016 0.000 0.929 1068 D CB 0.928 41.741 40.800 0.022 0.000 1.182 1068 D HN 0.289 nan 8.370 nan 0.000 0.433 1069 Q N 0.821 120.635 119.800 0.024 0.000 2.337 1069 Q HA 0.278 4.601 4.340 -0.029 0.000 0.255 1069 Q C -1.108 174.907 176.000 0.025 0.000 0.997 1069 Q CA -0.423 55.393 55.803 0.022 0.000 0.925 1069 Q CB 0.714 29.468 28.738 0.027 0.000 1.212 1069 Q HN 0.165 nan 8.270 nan 0.000 0.436 1070 V N 6.225 126.151 119.914 0.019 0.000 2.485 1070 V HA 0.056 4.158 4.120 -0.029 0.000 0.287 1070 V C 0.325 176.438 176.094 0.031 0.000 1.022 1070 V CA -0.028 62.285 62.300 0.022 0.000 1.067 1070 V CB 0.124 31.955 31.823 0.012 0.000 0.967 1070 V HN 0.689 nan 8.190 nan 0.000 0.479 1071 K N 4.371 124.795 120.400 0.041 0.000 2.098 1071 K HA 0.386 4.689 4.320 -0.029 0.000 0.244 1071 K C 0.982 177.609 176.600 0.045 0.000 1.014 1071 K CA -0.726 55.592 56.287 0.052 0.000 0.917 1071 K CB 1.116 33.658 32.500 0.070 0.000 1.072 1071 K HN 0.389 nan 8.250 nan 0.000 0.477 1072 K N 0.525 120.955 120.400 0.049 0.000 2.063 1072 K HA -0.095 4.208 4.320 -0.029 0.000 0.208 1072 K C 2.050 178.664 176.600 0.025 0.000 1.048 1072 K CA 1.234 57.540 56.287 0.033 0.000 0.928 1072 K CB -0.170 32.349 32.500 0.030 0.000 0.713 1072 K HN 0.310 nan 8.250 nan 0.000 0.442 1073 L N 1.024 122.268 121.223 0.035 0.000 2.201 1073 L HA -0.182 4.141 4.340 -0.029 0.000 0.212 1073 L C 1.749 178.638 176.870 0.032 0.000 1.105 1073 L CA 0.780 55.633 54.840 0.020 0.000 0.775 1073 L CB -0.314 41.763 42.059 0.030 0.000 0.913 1073 L HN 0.204 nan 8.230 nan 0.000 0.440 1074 D N -0.299 120.128 120.400 0.044 0.000 2.104 1074 D HA -0.170 4.453 4.640 -0.029 0.000 0.194 1074 D C 2.274 178.599 176.300 0.041 0.000 0.994 1074 D CA 1.307 55.336 54.000 0.048 0.000 0.830 1074 D CB -0.091 40.734 40.800 0.041 0.000 0.959 1074 D HN 0.113 nan 8.370 nan 0.000 0.452 1075 V N 1.218 121.150 119.914 0.029 0.000 2.261 1075 V HA -0.213 3.890 4.120 -0.029 0.000 0.246 1075 V C 2.484 178.590 176.094 0.019 0.000 1.047 1075 V CA 1.116 63.430 62.300 0.023 0.000 1.015 1075 V CB -0.512 31.320 31.823 0.016 0.000 0.642 1075 V HN 0.135 nan 8.190 nan 0.000 0.446 1076 L N 1.359 122.588 121.223 0.009 0.000 1.989 1076 L HA -0.172 4.151 4.340 -0.029 0.000 0.211 1076 L C 2.735 179.604 176.870 -0.002 0.000 1.071 1076 L CA 2.734 57.571 54.840 -0.005 0.000 0.749 1076 L CB -1.066 40.980 42.059 -0.021 0.000 0.890 1076 L HN 0.522 nan 8.230 nan 0.000 0.431 1077 S N -0.875 114.830 115.700 0.009 0.000 2.382 1077 S HA -0.226 4.227 4.470 -0.029 0.000 0.228 1077 S C 1.957 176.585 174.600 0.046 0.000 1.027 1077 S CA 1.321 59.534 58.200 0.022 0.000 0.991 1077 S CB -1.075 62.155 63.200 0.050 0.000 0.823 1077 S HN 0.618 nan 8.310 nan 0.000 0.469 1078 N N 2.182 120.928 118.700 0.077 0.000 2.084 1078 N HA -0.112 4.610 4.740 -0.029 0.000 0.190 1078 N C 1.270 176.829 175.510 0.081 0.000 1.030 1078 N CA 1.860 54.989 53.050 0.133 0.000 0.849 1078 N CB -0.529 38.025 38.487 0.113 0.000 1.012 1078 N HN 0.356 nan 8.380 nan 0.000 0.423 1079 D N 0.049 120.471 120.400 0.037 0.000 2.097 1079 D HA -0.108 4.514 4.640 -0.029 0.000 0.195 1079 D C 2.064 178.353 176.300 -0.019 0.000 0.989 1079 D CA 0.742 54.749 54.000 0.012 0.000 0.827 1079 D CB -0.393 40.409 40.800 0.002 0.000 0.966 1079 D HN 0.297 nan 8.370 nan 0.000 0.456 1080 L N 0.319 121.523 121.223 -0.032 0.000 2.012 1080 L HA -0.169 4.154 4.340 -0.029 0.000 0.210 1080 L C 2.570 179.375 176.870 -0.108 0.000 1.073 1080 L CA 0.720 55.524 54.840 -0.060 0.000 0.748 1080 L CB -0.377 41.650 42.059 -0.053 0.000 0.891 1080 L HN -0.045 nan 8.230 nan 0.000 0.431 1081 V N -0.045 119.782 119.914 -0.145 0.000 2.307 1081 V HA -0.278 3.825 4.120 -0.029 0.000 0.245 1081 V C 2.293 178.201 176.094 -0.311 0.000 1.045 1081 V CA 1.792 63.899 62.300 -0.321 0.000 1.024 1081 V CB -0.324 31.142 31.823 -0.595 0.000 0.651 1081 V HN 0.299 nan 8.190 nan 0.000 0.449 1082 I N 0.525 121.004 120.570 -0.151 0.000 2.163 1082 I HA -0.239 3.913 4.170 -0.029 0.000 0.243 1082 I C 2.431 178.502 176.117 -0.077 0.000 1.085 1082 I CA 1.556 62.828 61.300 -0.048 0.000 1.347 1082 I CB -0.544 37.498 38.000 0.069 0.000 1.044 1082 I HN 0.348 nan 8.210 nan 0.000 0.408 1083 N N 0.645 119.300 118.700 -0.075 0.000 2.120 1083 N HA -0.152 4.571 4.740 -0.029 0.000 0.188 1083 N C 1.986 177.427 175.510 -0.115 0.000 1.024 1083 N CA 1.894 54.895 53.050 -0.082 0.000 0.852 1083 N CB -0.652 37.796 38.487 -0.066 0.000 1.003 1083 N HN 0.431 nan 8.380 nan 0.000 0.424 1084 V N -0.637 119.199 119.914 -0.130 0.000 2.427 1084 V HA -0.067 4.036 4.120 -0.029 0.000 0.248 1084 V C 2.187 178.183 176.094 -0.163 0.000 1.051 1084 V CA 1.174 63.389 62.300 -0.142 0.000 1.048 1084 V CB -0.855 30.884 31.823 -0.141 0.000 0.666 1084 V HN 0.126 nan 8.190 nan 0.000 0.456 1085 L N -0.294 120.823 121.223 -0.177 0.000 2.046 1085 L HA -0.126 4.196 4.340 -0.029 0.000 0.208 1085 L C 2.937 179.727 176.870 -0.133 0.000 1.077 1085 L CA 2.133 56.878 54.840 -0.157 0.000 0.747 1085 L CB -0.595 41.370 42.059 -0.158 0.000 0.896 1085 L HN 0.309 nan 8.230 nan 0.000 0.432 1086 K N 0.002 120.322 120.400 -0.133 0.000 2.026 1086 K HA -0.160 4.143 4.320 -0.029 0.000 0.208 1086 K C 2.250 178.666 176.600 -0.306 0.000 1.048 1086 K CA 1.808 58.001 56.287 -0.157 0.000 0.929 1086 K CB -0.242 32.184 32.500 -0.122 0.000 0.713 1086 K HN 0.350 nan 8.250 nan 0.000 0.439 1087 S N 0.716 116.231 115.700 -0.308 0.000 2.474 1087 S HA -0.099 4.353 4.470 -0.029 0.000 0.235 1087 S C 1.927 176.204 174.600 -0.538 0.000 0.997 1087 S CA 1.244 59.169 58.200 -0.458 0.000 0.949 1087 S CB -0.279 62.771 63.200 -0.251 0.000 0.766 1087 S HN 0.297 nan 8.310 nan 0.000 0.517 1088 S N 0.703 116.223 115.700 -0.300 0.000 2.474 1088 S HA 0.032 4.485 4.470 -0.029 0.000 0.235 1088 S C 0.715 175.332 174.600 0.029 0.000 0.997 1088 S CA 0.368 58.497 58.200 -0.118 0.000 0.949 1088 S CB -1.204 61.953 63.200 -0.072 0.000 0.766 1088 S HN 0.554 nan 8.310 nan 0.000 0.517 1089 F N -0.362 119.592 119.950 0.006 0.000 3.034 1089 F HA -0.272 4.238 4.527 -0.029 0.000 0.286 1089 F C 1.308 177.131 175.800 0.037 0.000 0.804 1089 F CA 0.306 58.315 58.000 0.016 0.000 1.161 1089 F CB -1.844 37.162 39.000 0.010 0.000 1.317 1089 F HN 0.433 nan 8.300 nan 0.000 0.453 1090 A N -1.226 121.688 122.820 0.155 0.000 2.469 1090 A HA 0.490 4.792 4.320 -0.029 0.000 0.245 1090 A C 0.999 178.711 177.584 0.213 0.000 1.221 1090 A CA 0.827 52.984 52.037 0.201 0.000 0.946 1090 A CB 0.196 19.313 19.000 0.194 0.000 1.049 1090 A HN 0.422 nan 8.150 nan 0.000 0.529 1091 T N -4.351 110.281 114.554 0.129 0.000 2.916 1091 T HA 0.471 4.804 4.350 -0.029 0.000 0.292 1091 T C 0.543 175.292 174.700 0.083 0.000 1.064 1091 T CA -0.011 62.164 62.100 0.125 0.000 1.011 1091 T CB 1.460 70.385 68.868 0.096 0.000 1.152 1091 T HN 0.649 nan 8.240 nan 0.000 0.510 1092 C N -0.033 119.316 119.300 0.082 0.000 3.484 1092 C HA 0.652 5.094 4.460 -0.029 0.000 0.543 1092 C C -0.028 174.995 174.990 0.055 0.000 1.395 1092 C CA -0.346 58.706 59.018 0.056 0.000 2.412 1092 C CB -0.523 27.240 27.740 0.039 0.000 3.532 1092 C HN 0.676 nan 8.230 nan 0.000 0.584 1093 V N 2.443 122.401 119.914 0.074 0.000 2.638 1093 V HA 0.571 4.674 4.120 -0.029 0.000 0.306 1093 V C -0.883 175.271 176.094 0.101 0.000 1.052 1093 V CA -0.182 62.158 62.300 0.068 0.000 0.885 1093 V CB 1.851 33.703 31.823 0.048 0.000 0.999 1093 V HN 0.392 nan 8.190 nan 0.000 0.424 1094 L N 4.753 126.034 121.223 0.097 0.000 2.362 1094 L HA 0.720 5.043 4.340 -0.029 0.000 0.275 1094 L C -0.888 176.009 176.870 0.046 0.000 0.998 1094 L CA -0.871 54.060 54.840 0.152 0.000 0.820 1094 L CB 2.211 44.407 42.059 0.230 0.000 1.270 1094 L HN 0.339 nan 8.230 nan 0.000 0.415 1095 V N 1.886 121.786 119.914 -0.024 0.000 2.409 1095 V HA 0.453 4.555 4.120 -0.029 0.000 0.291 1095 V C -0.133 175.599 176.094 -0.603 0.000 1.020 1095 V CA -0.280 61.909 62.300 -0.184 0.000 0.848 1095 V CB 1.850 33.630 31.823 -0.070 0.000 0.990 1095 V HN 0.814 nan 8.190 nan 0.000 0.430 1096 S N 2.548 117.848 115.700 -0.667 0.000 2.513 1096 S HA 0.343 4.796 4.470 -0.029 0.000 0.299 1096 S C 0.931 175.094 174.600 -0.729 0.000 1.087 1096 S CA -0.419 57.152 58.200 -1.049 0.000 1.012 1096 S CB 1.859 64.582 63.200 -0.794 0.000 1.044 1096 S HN 0.922 nan 8.310 nan 0.000 0.485 1097 E N 1.865 121.440 120.200 -1.041 0.000 2.171 1097 E HA -0.185 4.148 4.350 -0.029 0.000 0.197 1097 E C 0.476 176.907 176.600 -0.282 0.000 0.997 1097 E CA 1.367 57.334 56.400 -0.722 0.000 0.810 1097 E CB 0.044 29.460 29.700 -0.473 0.000 0.738 1097 E HN 0.628 nan 8.360 nan 0.000 0.467 1098 E N 0.809 120.873 120.200 -0.226 0.000 2.489 1098 E HA 0.076 4.408 4.350 -0.029 0.000 0.193 1098 E C -0.532 176.020 176.600 -0.080 0.000 1.057 1098 E CA 0.308 56.639 56.400 -0.114 0.000 0.866 1098 E CB 0.260 29.929 29.700 -0.051 0.000 0.916 1098 E HN 0.288 nan 8.360 nan 0.000 0.500 1099 D N 0.277 120.636 120.400 -0.068 0.000 2.629 1099 D HA 0.147 4.770 4.640 -0.029 0.000 0.250 1099 D C 0.675 177.049 176.300 0.122 0.000 1.126 1099 D CA -0.324 53.676 54.000 0.002 0.000 0.852 1099 D CB 1.826 42.621 40.800 -0.008 0.000 1.335 1099 D HN -0.171 nan 8.370 nan 0.000 0.518 1100 K N 1.199 121.652 120.400 0.088 0.000 2.032 1100 K HA -0.150 4.153 4.320 -0.029 0.000 0.209 1100 K C 0.460 177.195 176.600 0.226 0.000 1.048 1100 K CA 1.071 57.455 56.287 0.162 0.000 0.927 1100 K CB -0.005 32.534 32.500 0.065 0.000 0.712 1100 K HN 0.330 nan 8.250 nan 0.000 0.441 1101 N N -0.452 118.309 118.700 0.102 0.000 2.443 1101 N HA 0.366 5.089 4.740 -0.029 0.000 0.293 1101 N C -1.228 174.287 175.510 0.008 0.000 1.159 1101 N CA -0.533 52.543 53.050 0.043 0.000 0.904 1101 N CB 1.486 39.989 38.487 0.027 0.000 1.214 1101 N HN 0.152 nan 8.380 nan 0.000 0.513 1102 A N 1.214 124.020 122.820 -0.025 0.000 2.555 1102 A HA 0.138 4.441 4.320 -0.029 0.000 0.233 1102 A C -0.207 177.377 177.584 0.000 0.000 1.060 1102 A CA 0.198 52.219 52.037 -0.026 0.000 0.759 1102 A CB -0.103 18.881 19.000 -0.027 0.000 0.995 1102 A HN 0.503 nan 8.150 nan 0.000 0.506 1103 I N 2.262 122.839 120.570 0.013 0.000 2.336 1103 I HA 0.291 4.443 4.170 -0.029 0.000 0.292 1103 I C -0.005 176.131 176.117 0.031 0.000 0.991 1103 I CA -0.275 61.042 61.300 0.028 0.000 1.227 1103 I CB 0.920 38.949 38.000 0.049 0.000 1.366 1103 I HN 0.433 nan 8.210 nan 0.000 0.466 1104 I N 6.336 126.920 120.570 0.024 0.000 2.321 1104 I HA 0.287 4.440 4.170 -0.029 0.000 0.291 1104 I C 0.209 176.340 176.117 0.023 0.000 0.998 1104 I CA -0.835 60.479 61.300 0.023 0.000 1.227 1104 I CB 1.564 39.574 38.000 0.016 0.000 1.368 1104 I HN 0.146 nan 8.210 nan 0.000 0.466 1105 V N 5.775 125.705 119.914 0.027 0.000 2.843 1105 V HA -0.016 4.087 4.120 -0.029 0.000 0.305 1105 V C 0.720 176.825 176.094 0.019 0.000 1.065 1105 V CA -0.489 61.822 62.300 0.019 0.000 1.116 1105 V CB 0.807 32.642 31.823 0.020 0.000 0.968 1105 V HN 0.890 nan 8.190 nan 0.000 0.487 1106 E N 5.989 126.197 120.200 0.014 0.000 2.413 1106 E HA 0.048 4.380 4.350 -0.029 0.000 0.263 1106 E C -1.987 174.634 176.600 0.035 0.000 1.015 1106 E CA -1.175 55.238 56.400 0.021 0.000 0.916 1106 E CB 0.706 30.417 29.700 0.017 0.000 0.947 1106 E HN 0.378 nan 8.360 nan 0.000 0.440 1107 P HA -0.269 nan 4.420 nan 0.000 0.216 1107 P C 1.133 178.472 177.300 0.064 0.000 1.150 1107 P CA 1.784 64.909 63.100 0.041 0.000 0.843 1107 P CB 0.051 31.770 31.700 0.031 0.000 0.787 1108 E N 0.388 120.631 120.200 0.073 0.000 2.160 1108 E HA -0.206 4.127 4.350 -0.029 0.000 0.195 1108 E C 0.939 177.666 176.600 0.212 0.000 0.991 1108 E CA 1.193 57.661 56.400 0.113 0.000 0.810 1108 E CB -0.165 29.596 29.700 0.102 0.000 0.742 1108 E HN 0.224 nan 8.360 nan 0.000 0.466 1109 K N 0.286 120.790 120.400 0.172 0.000 2.414 1109 K HA 0.203 4.506 4.320 -0.029 0.000 0.204 1109 K C -0.100 176.605 176.600 0.175 0.000 1.026 1109 K CA -0.335 56.082 56.287 0.215 0.000 1.108 1109 K CB 0.675 33.120 32.500 -0.092 0.000 0.855 1109 K HN -0.061 nan 8.250 nan 0.000 0.517 1110 R N 0.767 121.352 120.500 0.143 0.000 2.491 1110 R HA 0.193 4.515 4.340 -0.029 0.000 0.283 1110 R C 0.418 176.787 176.300 0.115 0.000 1.072 1110 R CA 0.002 56.161 56.100 0.098 0.000 1.048 1110 R CB 1.032 31.370 30.300 0.063 0.000 0.983 1110 R HN 0.163 nan 8.270 nan 0.000 0.450 1111 G N 0.529 109.386 108.800 0.095 0.000 3.105 1111 G HA2 0.219 4.162 3.960 -0.029 0.000 0.277 1111 G HA3 0.219 4.162 3.960 -0.029 0.000 0.277 1111 G C -0.178 174.728 174.900 0.011 0.000 1.375 1111 G CA -0.699 44.450 45.100 0.083 0.000 0.962 1111 G HN 0.608 nan 8.290 nan 0.000 0.541 1112 K N -1.286 119.057 120.400 -0.096 0.000 2.404 1112 K HA 0.244 4.547 4.320 -0.029 0.000 0.194 1112 K C -0.676 175.742 176.600 -0.304 0.000 1.023 1112 K CA 0.089 56.231 56.287 -0.241 0.000 1.094 1112 K CB 0.016 32.291 32.500 -0.374 0.000 0.841 1112 K HN 0.333 nan 8.250 nan 0.000 0.523 1113 Y N 0.586 120.915 120.300 0.048 0.000 2.453 1113 Y HA 0.387 4.920 4.550 -0.028 0.000 0.326 1113 Y C -0.040 175.906 175.900 0.077 0.000 1.186 1113 Y CA -1.314 56.823 58.100 0.061 0.000 1.200 1113 Y CB 1.764 40.251 38.460 0.044 0.000 1.247 1113 Y HN -0.318 nan 8.280 nan 0.000 0.482 1114 V N 3.328 123.421 119.914 0.297 0.000 2.384 1114 V HA 0.468 4.570 4.120 -0.029 0.000 0.287 1114 V C -0.788 175.479 176.094 0.287 0.000 1.020 1114 V CA -0.829 61.616 62.300 0.242 0.000 0.850 1114 V CB 1.327 33.276 31.823 0.209 0.000 0.987 1114 V HN 0.501 nan 8.190 nan 0.000 0.436 1115 V N 3.867 123.933 119.914 0.253 0.000 2.487 1115 V HA 0.398 4.501 4.120 -0.029 0.000 0.298 1115 V C -0.225 176.075 176.094 0.344 0.000 1.028 1115 V CA -0.496 61.978 62.300 0.289 0.000 0.860 1115 V CB 1.732 33.701 31.823 0.244 0.000 0.991 1115 V HN 0.952 nan 8.190 nan 0.000 0.427 1116 C N 6.541 126.048 119.300 0.344 0.000 2.303 1116 C HA 0.866 5.309 4.460 -0.029 0.000 0.326 1116 C C -0.197 175.011 174.990 0.364 0.000 1.285 1116 C CA -0.784 58.399 59.018 0.276 0.000 1.675 1116 C CB -0.679 27.247 27.740 0.310 0.000 2.289 1116 C HN 0.836 nan 8.230 nan 0.000 0.512 1117 F N 0.463 120.506 119.950 0.155 0.000 2.645 1117 F HA 0.664 5.175 4.527 -0.027 0.000 0.310 1117 F C -1.032 174.776 175.800 0.013 0.000 1.102 1117 F CA -1.161 56.931 58.000 0.152 0.000 0.952 1117 F CB 1.025 40.104 39.000 0.132 0.000 1.326 1117 F HN 0.324 nan 8.300 nan 0.000 0.456 1118 D N 3.343 123.908 120.400 0.274 0.000 2.427 1118 D HA 0.399 5.021 4.640 -0.029 0.000 0.226 1118 D C -1.836 174.638 176.300 0.290 0.000 1.076 1118 D CA -2.758 51.334 54.000 0.153 0.000 0.849 1118 D CB 1.906 42.850 40.800 0.242 0.000 1.052 1118 D HN 0.280 nan 8.370 nan 0.000 0.515 1119 P HA -0.016 nan 4.420 nan 0.000 0.219 1119 P C 0.082 177.517 177.300 0.226 0.000 1.150 1119 P CA 0.255 63.546 63.100 0.318 0.000 0.814 1119 P CB 0.718 32.590 31.700 0.287 0.000 0.787 1120 L N 0.207 121.540 121.223 0.184 0.000 2.541 1120 L HA 0.449 4.772 4.340 -0.029 0.000 0.266 1120 L C -1.483 175.474 176.870 0.144 0.000 0.966 1120 L CA -0.900 54.047 54.840 0.178 0.000 0.871 1120 L CB 1.771 43.912 42.059 0.136 0.000 1.232 1120 L HN -0.289 nan 8.230 nan 0.000 0.408 1121 D N 3.481 123.966 120.400 0.141 0.000 2.192 1121 D HA 0.689 5.312 4.640 -0.029 0.000 0.246 1121 D C 0.652 176.998 176.300 0.076 0.000 1.042 1121 D CA 0.623 54.681 54.000 0.097 0.000 0.847 1121 D CB 1.615 42.456 40.800 0.068 0.000 1.186 1121 D HN 0.897 nan 8.370 nan 0.000 0.461 1122 G N 2.110 110.949 108.800 0.064 0.000 2.288 1122 G HA2 -0.230 3.712 3.960 -0.029 0.000 0.205 1122 G HA3 -0.230 3.712 3.960 -0.029 0.000 0.205 1122 G C 1.004 175.942 174.900 0.063 0.000 1.071 1122 G CA 0.208 45.338 45.100 0.051 0.000 0.788 1122 G HN 0.422 nan 8.290 nan 0.000 0.491 1123 S N 0.263 116.006 115.700 0.071 0.000 2.383 1123 S HA -0.163 4.290 4.470 -0.029 0.000 0.229 1123 S C 2.668 177.302 174.600 0.057 0.000 1.030 1123 S CA 2.169 60.410 58.200 0.068 0.000 1.002 1123 S CB -0.202 63.038 63.200 0.067 0.000 0.829 1123 S HN 1.605 nan 8.310 nan 0.000 0.467 1124 S N 1.651 117.387 115.700 0.059 0.000 2.474 1124 S HA 0.044 4.496 4.470 -0.029 0.000 0.235 1124 S C 1.274 175.892 174.600 0.029 0.000 0.997 1124 S CA 0.710 58.940 58.200 0.051 0.000 0.949 1124 S CB -0.226 63.018 63.200 0.074 0.000 0.766 1124 S HN 0.356 nan 8.310 nan 0.000 0.517 1125 N N 0.756 119.472 118.700 0.028 0.000 2.236 1125 N HA 0.290 5.013 4.740 -0.029 0.000 0.196 1125 N C 1.063 176.575 175.510 0.004 0.000 1.114 1125 N CA -0.041 53.015 53.050 0.010 0.000 0.859 1125 N CB 0.016 38.509 38.487 0.011 0.000 0.982 1125 N HN 0.328 nan 8.380 nan 0.000 0.493 1126 I N 1.285 121.865 120.570 0.018 0.000 2.113 1126 I HA -0.219 3.933 4.170 -0.029 0.000 0.238 1126 I C 1.250 177.299 176.117 -0.114 0.000 1.070 1126 I CA 1.496 62.816 61.300 0.033 0.000 1.332 1126 I CB -0.784 37.273 38.000 0.096 0.000 1.044 1126 I HN -0.003 nan 8.210 nan 0.000 0.402 1127 D N 0.197 120.474 120.400 -0.205 0.000 2.312 1127 D HA -0.092 4.531 4.640 -0.029 0.000 0.211 1127 D C 1.813 177.884 176.300 -0.381 0.000 0.964 1127 D CA 0.787 54.505 54.000 -0.470 0.000 0.877 1127 D CB -0.135 40.503 40.800 -0.270 0.000 0.924 1127 D HN 0.523 nan 8.370 nan 0.000 0.515 1128 C N -0.941 118.243 119.300 -0.193 0.000 2.780 1128 C HA 0.440 4.883 4.460 -0.029 0.000 0.287 1128 C C 0.966 175.905 174.990 -0.085 0.000 1.288 1128 C CA -0.679 58.263 59.018 -0.126 0.000 1.713 1128 C CB -1.141 26.558 27.740 -0.068 0.000 1.955 1128 C HN 0.150 nan 8.230 nan 0.000 0.613 1129 L N -0.293 120.877 121.223 -0.088 0.000 4.496 1129 L HA -0.149 4.174 4.340 -0.029 0.000 0.419 1129 L C 0.477 177.356 176.870 0.014 0.000 1.139 1129 L CA 0.591 55.426 54.840 -0.008 0.000 0.975 1129 L CB -2.278 39.785 42.059 0.006 0.000 2.099 1129 L HN 0.466 nan 8.230 nan 0.000 0.818 1130 V N -0.603 119.314 119.914 0.004 0.000 2.953 1130 V HA 0.328 4.431 4.120 -0.029 0.000 0.304 1130 V C 1.332 177.443 176.094 0.028 0.000 1.073 1130 V CA -0.211 62.095 62.300 0.010 0.000 1.064 1130 V CB 1.658 33.479 31.823 -0.003 0.000 1.047 1130 V HN 0.344 nan 8.190 nan 0.000 0.478 1131 S N 3.747 119.460 115.700 0.021 0.000 2.642 1131 S HA 0.151 4.603 4.470 -0.029 0.000 0.308 1131 S C -0.118 174.505 174.600 0.039 0.000 1.255 1131 S CA 0.285 58.503 58.200 0.030 0.000 1.057 1131 S CB -0.461 62.731 63.200 -0.013 0.000 0.785 1131 S HN 0.558 nan 8.310 nan 0.000 0.500 1132 I N -0.691 119.940 120.570 0.102 0.000 3.457 1132 I HA 1.062 5.214 4.170 -0.029 0.000 0.307 1132 I C 0.329 176.530 176.117 0.140 0.000 1.138 1132 I CA -1.140 60.236 61.300 0.126 0.000 0.974 1132 I CB 1.939 40.046 38.000 0.179 0.000 1.324 1132 I HN 0.651 nan 8.210 nan 0.000 0.485 1133 G N -0.117 108.769 108.800 0.144 0.000 2.561 1133 G HA2 0.632 4.575 3.960 -0.029 0.000 0.310 1133 G HA3 0.632 4.575 3.960 -0.029 0.000 0.310 1133 G C -1.716 173.261 174.900 0.127 0.000 1.292 1133 G CA -0.512 44.560 45.100 -0.047 0.000 0.811 1133 G HN 0.683 nan 8.290 nan 0.000 0.482 1134 T N 0.371 114.960 114.554 0.059 0.000 2.916 1134 T HA 0.640 4.973 4.350 -0.029 0.000 0.298 1134 T C -0.762 174.070 174.700 0.219 0.000 1.031 1134 T CA -0.141 62.080 62.100 0.201 0.000 0.993 1134 T CB 1.357 70.377 68.868 0.254 0.000 1.045 1134 T HN 0.486 nan 8.240 nan 0.000 0.454 1135 I N 3.813 124.536 120.570 0.256 0.000 2.608 1135 I HA 0.739 4.892 4.170 -0.029 0.000 0.295 1135 I C -1.013 175.297 176.117 0.321 0.000 1.049 1135 I CA -1.177 60.246 61.300 0.204 0.000 1.063 1135 I CB 1.741 39.820 38.000 0.132 0.000 1.248 1135 I HN 0.669 nan 8.210 nan 0.000 0.424 1136 F N 2.435 122.475 119.950 0.150 0.000 2.631 1136 F HA 0.947 5.457 4.527 -0.030 0.000 0.308 1136 F C -0.433 175.407 175.800 0.066 0.000 1.097 1136 F CA -0.882 57.206 58.000 0.146 0.000 0.952 1136 F CB 1.612 40.654 39.000 0.070 0.000 1.307 1136 F HN 0.436 nan 8.300 nan 0.000 0.450 1137 G N 2.672 111.595 108.800 0.205 0.000 2.638 1137 G HA2 0.693 4.636 3.960 -0.029 0.000 0.302 1137 G HA3 0.693 4.636 3.960 -0.029 0.000 0.302 1137 G C -2.032 172.849 174.900 -0.031 0.000 1.365 1137 G CA -0.900 44.176 45.100 -0.040 0.000 0.987 1137 G HN 0.568 nan 8.290 nan 0.000 0.495 1138 I N 1.214 121.646 120.570 -0.230 0.000 2.465 1138 I HA 0.451 4.604 4.170 -0.029 0.000 0.291 1138 I C -1.039 174.894 176.117 -0.308 0.000 1.014 1138 I CA -1.410 59.805 61.300 -0.142 0.000 1.093 1138 I CB 1.487 39.422 38.000 -0.110 0.000 1.267 1138 I HN 0.408 nan 8.210 nan 0.000 0.431 1139 Y N 3.890 124.262 120.300 0.120 0.000 2.509 1139 Y HA 0.521 5.053 4.550 -0.029 0.000 0.341 1139 Y C 0.654 176.687 175.900 0.223 0.000 1.038 1139 Y CA -0.810 57.363 58.100 0.122 0.000 1.089 1139 Y CB 1.592 40.092 38.460 0.067 0.000 1.241 1139 Y HN 0.381 nan 8.280 nan 0.000 0.468 1140 R N 2.217 122.904 120.500 0.312 0.000 2.265 1140 R HA 0.181 4.504 4.340 -0.029 0.000 0.314 1140 R C -0.319 176.025 176.300 0.074 0.000 1.053 1140 R CA -0.663 55.505 56.100 0.114 0.000 0.931 1140 R CB 0.578 30.902 30.300 0.040 0.000 1.024 1140 R HN 0.634 nan 8.270 nan 0.000 0.457 1141 K N 3.478 123.880 120.400 0.004 0.000 2.447 1141 K HA -0.063 4.239 4.320 -0.029 0.000 0.281 1141 K C 0.011 176.603 176.600 -0.014 0.000 1.031 1141 K CA -0.007 56.281 56.287 0.002 0.000 1.019 1141 K CB 0.597 33.090 32.500 -0.012 0.000 0.918 1141 K HN 0.551 nan 8.250 nan 0.000 0.476 1142 N N 1.336 120.032 118.700 -0.006 0.000 2.420 1142 N HA -0.084 4.639 4.740 -0.029 0.000 0.185 1142 N C 0.139 175.641 175.510 -0.013 0.000 1.033 1142 N CA 0.719 53.764 53.050 -0.007 0.000 0.879 1142 N CB -0.480 38.007 38.487 -0.000 0.000 1.071 1142 N HN 0.771 nan 8.380 nan 0.000 0.437 1143 S N 0.311 116.002 115.700 -0.015 0.000 2.555 1143 S HA -0.062 4.391 4.470 -0.029 0.000 0.264 1143 S C 1.289 175.880 174.600 -0.014 0.000 1.378 1143 S CA 0.886 59.078 58.200 -0.014 0.000 0.996 1143 S CB 0.372 63.562 63.200 -0.016 0.000 0.869 1143 S HN 0.490 nan 8.310 nan 0.000 0.546 1144 T N -3.087 111.460 114.554 -0.012 0.000 2.985 1144 T HA 0.207 4.540 4.350 -0.029 0.000 0.254 1144 T C -0.054 174.641 174.700 -0.009 0.000 1.021 1144 T CA 0.084 62.177 62.100 -0.011 0.000 0.957 1144 T CB -0.475 68.387 68.868 -0.009 0.000 1.047 1144 T HN 0.758 nan 8.240 nan 0.000 0.511 1145 D N 1.402 121.797 120.400 -0.009 0.000 2.411 1145 D HA 0.249 4.871 4.640 -0.029 0.000 0.251 1145 D C 0.140 176.436 176.300 -0.006 0.000 1.201 1145 D CA -0.720 53.276 54.000 -0.007 0.000 0.996 1145 D CB 0.315 41.111 40.800 -0.007 0.000 1.101 1145 D HN -0.063 nan 8.370 nan 0.000 0.504 1146 E N 0.801 120.999 120.200 -0.003 0.000 2.568 1146 E HA 0.046 4.379 4.350 -0.029 0.000 0.262 1146 E C -1.850 174.749 176.600 -0.001 0.000 0.961 1146 E CA -0.859 55.540 56.400 -0.001 0.000 0.945 1146 E CB -0.402 29.298 29.700 0.000 0.000 0.924 1146 E HN 0.355 nan 8.360 nan 0.000 0.467 1147 P HA -0.021 nan 4.420 nan 0.000 0.265 1147 P C -0.498 176.803 177.300 0.001 0.000 1.193 1147 P CA 0.156 63.258 63.100 0.003 0.000 0.765 1147 P CB 0.721 32.428 31.700 0.011 0.000 0.823 1148 S N -0.036 115.662 115.700 -0.004 0.000 2.643 1148 S HA 0.204 4.656 4.470 -0.029 0.000 0.270 1148 S C 0.950 175.541 174.600 -0.015 0.000 1.166 1148 S CA -0.747 57.449 58.200 -0.007 0.000 0.815 1148 S CB 1.341 64.535 63.200 -0.010 0.000 1.139 1148 S HN 0.401 nan 8.310 nan 0.000 0.472 1149 E N 0.628 120.816 120.200 -0.020 0.000 2.219 1149 E HA -0.191 4.141 4.350 -0.029 0.000 0.198 1149 E C 1.679 178.251 176.600 -0.047 0.000 0.998 1149 E CA 1.212 57.592 56.400 -0.033 0.000 0.818 1149 E CB -0.111 29.567 29.700 -0.036 0.000 0.741 1149 E HN 0.573 nan 8.360 nan 0.000 0.477 1150 K N 0.376 120.751 120.400 -0.042 0.000 2.209 1150 K HA -0.169 4.134 4.320 -0.029 0.000 0.204 1150 K C 1.288 177.849 176.600 -0.065 0.000 1.048 1150 K CA 1.389 57.645 56.287 -0.051 0.000 0.940 1150 K CB 0.081 32.559 32.500 -0.038 0.000 0.729 1150 K HN 0.178 nan 8.250 nan 0.000 0.451 1151 D N 0.008 120.377 120.400 -0.052 0.000 2.264 1151 D HA -0.114 4.509 4.640 -0.029 0.000 0.208 1151 D C 1.435 177.671 176.300 -0.107 0.000 0.966 1151 D CA 0.804 54.769 54.000 -0.060 0.000 0.864 1151 D CB 0.203 40.989 40.800 -0.023 0.000 0.933 1151 D HN 0.271 nan 8.370 nan 0.000 0.499 1152 A N 0.306 123.064 122.820 -0.103 0.000 2.123 1152 A HA 0.053 4.355 4.320 -0.029 0.000 0.214 1152 A C 1.589 179.035 177.584 -0.229 0.000 1.152 1152 A CA 0.064 52.015 52.037 -0.144 0.000 0.728 1152 A CB -0.168 18.792 19.000 -0.067 0.000 0.814 1152 A HN 0.152 nan 8.150 nan 0.000 0.464 1153 L N 1.359 122.473 121.223 -0.181 0.000 2.796 1153 L HA 0.151 4.473 4.340 -0.029 0.000 0.235 1153 L C -0.191 176.563 176.870 -0.193 0.000 1.344 1153 L CA -0.148 54.593 54.840 -0.164 0.000 1.245 1153 L CB -0.393 41.603 42.059 -0.106 0.000 1.556 1153 L HN 0.449 nan 8.230 nan 0.000 0.423 1154 Q N 1.664 121.267 119.800 -0.327 0.000 2.257 1154 Q HA 0.455 4.777 4.340 -0.029 0.000 0.262 1154 Q C -2.282 173.583 176.000 -0.225 0.000 0.997 1154 Q CA -2.087 53.521 55.803 -0.325 0.000 0.873 1154 Q CB 1.818 30.228 28.738 -0.547 0.000 1.312 1154 Q HN 0.071 nan 8.270 nan 0.000 0.450 1155 P HA -0.031 nan 4.420 nan 0.000 0.271 1155 P C 0.332 177.721 177.300 0.148 0.000 1.218 1155 P CA 0.116 63.229 63.100 0.021 0.000 0.780 1155 P CB 0.742 32.462 31.700 0.032 0.000 0.901 1156 G N 3.369 112.274 108.800 0.174 0.000 2.479 1156 G HA2 -0.271 3.671 3.960 -0.029 0.000 0.220 1156 G HA3 -0.271 3.671 3.960 -0.029 0.000 0.220 1156 G C 1.413 176.439 174.900 0.211 0.000 1.115 1156 G CA 0.254 45.495 45.100 0.236 0.000 0.757 1156 G HN 0.674 nan 8.290 nan 0.000 0.560 1157 R N 0.034 120.642 120.500 0.179 0.000 2.285 1157 R HA 0.056 4.378 4.340 -0.029 0.000 0.213 1157 R C 1.208 177.617 176.300 0.183 0.000 1.068 1157 R CA 1.086 57.292 56.100 0.177 0.000 1.004 1157 R CB -0.358 30.015 30.300 0.123 0.000 0.873 1157 R HN 0.115 nan 8.270 nan 0.000 0.467 1158 N N 0.911 119.747 118.700 0.226 0.000 2.461 1158 N HA 0.107 4.829 4.740 -0.029 0.000 0.188 1158 N C 0.114 175.736 175.510 0.187 0.000 1.134 1158 N CA 0.202 53.400 53.050 0.247 0.000 0.878 1158 N CB 0.053 38.715 38.487 0.291 0.000 0.972 1158 N HN 0.177 nan 8.380 nan 0.000 0.456 1159 L N 0.268 121.440 121.223 -0.085 0.000 2.485 1159 L HA -0.015 4.307 4.340 -0.029 0.000 0.275 1159 L C 1.371 178.016 176.870 -0.376 0.000 1.207 1159 L CA -0.121 54.340 54.840 -0.632 0.000 0.855 1159 L CB 0.913 42.305 42.059 -1.111 0.000 1.114 1159 L HN -0.086 nan 8.230 nan 0.000 0.485 1160 V N 2.032 121.762 119.914 -0.306 0.000 3.431 1160 V HA 0.320 4.423 4.120 -0.029 0.000 0.253 1160 V C 0.516 176.549 176.094 -0.101 0.000 1.184 1160 V CA 0.860 63.111 62.300 -0.082 0.000 1.104 1160 V CB 0.430 32.289 31.823 0.059 0.000 0.799 1160 V HN 0.832 nan 8.190 nan 0.000 0.462 1161 A N -0.474 122.181 122.820 -0.274 0.000 2.589 1161 A HA 0.920 5.223 4.320 -0.029 0.000 0.296 1161 A C -0.986 176.455 177.584 -0.238 0.000 1.062 1161 A CA 0.187 52.142 52.037 -0.137 0.000 0.686 1161 A CB 1.633 20.614 19.000 -0.033 0.000 1.282 1161 A HN 0.761 nan 8.150 nan 0.000 0.404 1162 A N 0.015 122.762 122.820 -0.122 0.000 2.612 1162 A HA 1.042 5.345 4.320 -0.029 0.000 0.293 1162 A C -0.051 177.251 177.584 -0.470 0.000 1.075 1162 A CA 0.186 52.038 52.037 -0.308 0.000 0.680 1162 A CB 1.010 19.840 19.000 -0.284 0.000 1.279 1162 A HN 2.787 nan 8.150 nan 0.000 0.411 1163 G N -1.056 107.070 108.800 -1.123 0.000 2.356 1163 G HA2 0.677 4.620 3.960 -0.029 0.000 0.281 1163 G HA3 0.677 4.620 3.960 -0.029 0.000 0.281 1163 G C -1.545 172.848 174.900 -0.846 0.000 1.246 1163 G CA 0.443 45.030 45.100 -0.856 0.000 0.889 1163 G HN 2.257 nan 8.290 nan 0.000 0.486 1164 Y N -2.279 117.798 120.300 -0.373 0.000 2.624 1164 Y HA 0.846 5.378 4.550 -0.031 0.000 0.334 1164 Y C -0.244 175.632 175.900 -0.039 0.000 1.155 1164 Y CA -1.318 56.689 58.100 -0.155 0.000 1.046 1164 Y CB 1.127 39.490 38.460 -0.161 0.000 1.316 1164 Y HN 1.354 nan 8.280 nan 0.000 0.457 1165 A N 2.260 125.143 122.820 0.105 0.000 2.317 1165 A HA 0.732 5.034 4.320 -0.029 0.000 0.327 1165 A C -1.766 175.629 177.584 -0.314 0.000 1.178 1165 A CA -0.695 51.263 52.037 -0.132 0.000 0.817 1165 A CB 1.229 20.107 19.000 -0.204 0.000 1.189 1165 A HN 0.890 nan 8.150 nan 0.000 0.489 1166 L N 2.874 123.910 121.223 -0.312 0.000 2.316 1166 L HA 0.575 4.897 4.340 -0.029 0.000 0.280 1166 L C -1.611 175.058 176.870 -0.334 0.000 1.006 1166 L CA -0.301 54.348 54.840 -0.318 0.000 0.836 1166 L CB 0.652 42.600 42.059 -0.185 0.000 1.221 1166 L HN 0.570 nan 8.230 nan 0.000 0.418 1167 Y N 5.165 125.489 120.300 0.040 0.000 2.724 1167 Y HA 0.630 5.161 4.550 -0.031 0.000 0.332 1167 Y C 0.989 176.898 175.900 0.014 0.000 1.276 1167 Y CA -0.285 57.836 58.100 0.034 0.000 1.597 1167 Y CB 0.036 38.522 38.460 0.044 0.000 1.584 1167 Y HN 0.678 nan 8.280 nan 0.000 0.478 1168 G N 0.321 109.171 108.800 0.083 0.000 3.099 1168 G HA2 0.211 4.153 3.960 -0.029 0.000 0.151 1168 G HA3 0.211 4.153 3.960 -0.029 0.000 0.151 1168 G C 0.965 175.894 174.900 0.048 0.000 1.265 1168 G CA -0.073 45.051 45.100 0.040 0.000 0.981 1168 G HN 0.378 nan 8.290 nan 0.000 0.601 1169 S N -0.815 114.903 115.700 0.029 0.000 2.423 1169 S HA 0.359 4.811 4.470 -0.029 0.000 0.231 1169 S C 1.040 175.659 174.600 0.031 0.000 1.014 1169 S CA 1.164 59.382 58.200 0.030 0.000 0.965 1169 S CB -0.264 62.951 63.200 0.026 0.000 0.785 1169 S HN 1.214 nan 8.310 nan 0.000 0.495 1170 A N 0.432 123.269 122.820 0.028 0.000 2.435 1170 A HA 0.721 5.023 4.320 -0.029 0.000 0.296 1170 A C -0.424 177.185 177.584 0.042 0.000 1.147 1170 A CA -0.713 51.342 52.037 0.029 0.000 0.775 1170 A CB 1.178 20.189 19.000 0.019 0.000 1.340 1170 A HN 0.187 nan 8.150 nan 0.000 0.427 1171 T N 1.422 116.012 114.554 0.061 0.000 2.767 1171 T HA 0.543 4.876 4.350 -0.029 0.000 0.288 1171 T C -0.439 174.325 174.700 0.105 0.000 0.963 1171 T CA 0.184 62.349 62.100 0.109 0.000 1.019 1171 T CB 0.496 69.484 68.868 0.200 0.000 0.923 1171 T HN 0.579 nan 8.240 nan 0.000 0.468 1172 M N 4.319 123.949 119.600 0.050 0.000 2.464 1172 M HA 0.564 5.027 4.480 -0.029 0.000 0.308 1172 M C -1.781 174.540 176.300 0.035 0.000 1.127 1172 M CA -1.063 54.267 55.300 0.050 0.000 0.913 1172 M CB 1.571 34.109 32.600 -0.104 0.000 1.689 1172 M HN 0.348 nan 8.290 nan 0.000 0.445 1173 L N 5.915 127.189 121.223 0.085 0.000 2.298 1173 L HA 0.615 4.938 4.340 -0.029 0.000 0.284 1173 L C -1.585 175.241 176.870 -0.074 0.000 1.013 1173 L CA -0.524 54.260 54.840 -0.093 0.000 0.824 1173 L CB 1.302 43.131 42.059 -0.383 0.000 1.221 1173 L HN 0.581 nan 8.230 nan 0.000 0.418 1174 V N 6.455 126.165 119.914 -0.339 0.000 2.370 1174 V HA 0.419 4.522 4.120 -0.029 0.000 0.279 1174 V C -0.237 175.676 176.094 -0.302 0.000 1.029 1174 V CA -0.664 61.386 62.300 -0.417 0.000 0.870 1174 V CB 1.904 33.180 31.823 -0.911 0.000 0.984 1174 V HN 0.593 nan 8.190 nan 0.000 0.451 1175 L N 5.309 126.494 121.223 -0.065 0.000 2.376 1175 L HA 0.921 5.244 4.340 -0.029 0.000 0.275 1175 L C -0.106 176.796 176.870 0.053 0.000 0.987 1175 L CA -0.297 54.564 54.840 0.034 0.000 0.828 1175 L CB 1.534 43.666 42.059 0.122 0.000 1.249 1175 L HN 0.705 nan 8.230 nan 0.000 0.409 1176 A N 6.272 129.136 122.820 0.072 0.000 2.342 1176 A HA 0.914 5.217 4.320 -0.029 0.000 0.323 1176 A C -0.630 177.114 177.584 0.267 0.000 1.125 1176 A CA -0.549 51.563 52.037 0.124 0.000 0.785 1176 A CB 1.019 20.067 19.000 0.079 0.000 1.221 1176 A HN 0.826 nan 8.150 nan 0.000 0.463 1177 M N 1.263 120.991 119.600 0.212 0.000 2.826 1177 M HA 0.304 4.767 4.480 -0.029 0.000 0.284 1177 M C 1.134 177.543 176.300 0.181 0.000 1.191 1177 M CA -0.632 54.819 55.300 0.252 0.000 0.745 1177 M CB 1.444 34.156 32.600 0.188 0.000 1.750 1177 M HN 0.457 nan 8.290 nan 0.000 0.434 1178 V N 0.861 120.878 119.914 0.171 0.000 2.392 1178 V HA -0.232 3.871 4.120 -0.029 0.000 0.249 1178 V C 1.029 177.150 176.094 0.046 0.000 1.059 1178 V CA 2.484 64.852 62.300 0.115 0.000 1.051 1178 V CB -0.594 31.295 31.823 0.111 0.000 0.658 1178 V HN 0.816 nan 8.190 nan 0.000 0.455 1179 N N -0.269 118.464 118.700 0.056 0.000 2.336 1179 N HA 0.427 5.149 4.740 -0.029 0.000 0.189 1179 N C 0.299 175.827 175.510 0.030 0.000 1.113 1179 N CA 0.488 53.559 53.050 0.036 0.000 0.858 1179 N CB 0.727 39.240 38.487 0.043 0.000 0.970 1179 N HN 0.644 nan 8.380 nan 0.000 0.471 1180 G N -0.524 108.292 108.800 0.026 0.000 2.359 1180 G HA2 0.159 4.101 3.960 -0.029 0.000 0.293 1180 G HA3 0.159 4.101 3.960 -0.029 0.000 0.293 1180 G C -1.940 172.977 174.900 0.028 0.000 1.300 1180 G CA -0.862 44.246 45.100 0.013 0.000 0.888 1180 G HN -0.093 nan 8.290 nan 0.000 0.541 1181 V N 1.389 121.303 119.914 -0.000 0.000 2.555 1181 V HA 0.725 4.827 4.120 -0.029 0.000 0.302 1181 V C -0.512 175.546 176.094 -0.061 0.000 1.038 1181 V CA -1.004 61.283 62.300 -0.022 0.000 0.887 1181 V CB 1.793 33.589 31.823 -0.046 0.000 0.991 1181 V HN 0.707 nan 8.190 nan 0.000 0.434 1182 N N 1.631 120.263 118.700 -0.113 0.000 2.264 1182 N HA 0.474 5.196 4.740 -0.029 0.000 0.288 1182 N C -1.529 173.745 175.510 -0.393 0.000 1.094 1182 N CA -0.357 52.496 53.050 -0.328 0.000 0.817 1182 N CB 2.241 40.364 38.487 -0.606 0.000 1.604 1182 N HN 0.570 nan 8.380 nan 0.000 0.473 1183 C N 1.839 120.831 119.300 -0.512 0.000 2.329 1183 C HA 0.621 5.063 4.460 -0.029 0.000 0.329 1183 C C -0.525 174.127 174.990 -0.564 0.000 1.275 1183 C CA -0.658 58.154 59.018 -0.344 0.000 1.726 1183 C CB -1.219 26.441 27.740 -0.134 0.000 2.291 1183 C HN 0.533 nan 8.230 nan 0.000 0.514 1184 F N 2.895 122.795 119.950 -0.082 0.000 2.493 1184 F HA 0.546 5.053 4.527 -0.033 0.000 0.329 1184 F C 0.227 176.100 175.800 0.122 0.000 1.126 1184 F CA -0.673 57.331 58.000 0.006 0.000 0.937 1184 F CB 1.144 40.154 39.000 0.018 0.000 1.146 1184 F HN 0.449 nan 8.300 nan 0.000 0.442 1185 M N 4.878 124.613 119.600 0.225 0.000 2.264 1185 M HA 0.380 4.843 4.480 -0.029 0.000 0.352 1185 M C -0.862 175.487 176.300 0.081 0.000 1.173 1185 M CA -0.837 54.557 55.300 0.156 0.000 1.075 1185 M CB 0.988 33.622 32.600 0.057 0.000 1.621 1185 M HN 0.558 nan 8.290 nan 0.000 0.457 1186 L N 5.328 126.513 121.223 -0.064 0.000 2.500 1186 L HA 0.078 4.400 4.340 -0.029 0.000 0.272 1186 L C -0.600 176.130 176.870 -0.234 0.000 1.149 1186 L CA 0.624 55.189 54.840 -0.458 0.000 0.897 1186 L CB 0.122 41.866 42.059 -0.525 0.000 1.178 1186 L HN 0.745 nan 8.230 nan 0.000 0.473 1187 D N 8.135 128.407 120.400 -0.213 0.000 2.374 1187 D HA 0.167 4.789 4.640 -0.029 0.000 0.240 1187 D C -1.759 174.460 176.300 -0.135 0.000 1.229 1187 D CA -1.811 52.116 54.000 -0.123 0.000 0.895 1187 D CB 1.535 42.289 40.800 -0.078 0.000 1.046 1187 D HN 0.373 nan 8.370 nan 0.000 0.498 1188 P HA -0.035 nan 4.420 nan 0.000 0.225 1188 P C 0.828 178.086 177.300 -0.070 0.000 1.148 1188 P CA 0.649 63.694 63.100 -0.091 0.000 0.779 1188 P CB 0.320 31.983 31.700 -0.061 0.000 0.780 1189 A N 0.103 122.888 122.820 -0.058 0.000 1.930 1189 A HA -0.056 4.247 4.320 -0.029 0.000 0.215 1189 A C 1.920 179.478 177.584 -0.044 0.000 1.176 1189 A CA 1.347 53.358 52.037 -0.043 0.000 0.632 1189 A CB -1.162 17.819 19.000 -0.032 0.000 0.819 1189 A HN 0.343 nan 8.150 nan 0.000 0.445 1190 I N -5.023 115.516 120.570 -0.053 0.000 4.082 1190 I HA 0.498 4.650 4.170 -0.029 0.000 0.337 1190 I C 1.032 177.111 176.117 -0.063 0.000 1.352 1190 I CA 0.324 61.596 61.300 -0.046 0.000 1.097 1190 I CB 0.049 38.029 38.000 -0.032 0.000 1.048 1190 I HN 0.289 nan 8.210 nan 0.000 0.393 1191 G N 2.096 110.835 108.800 -0.101 0.000 2.350 1191 G HA2 -0.204 3.739 3.960 -0.029 0.000 0.298 1191 G HA3 -0.204 3.739 3.960 -0.029 0.000 0.298 1191 G C -0.376 174.442 174.900 -0.136 0.000 1.037 1191 G CA 0.187 45.206 45.100 -0.134 0.000 1.074 1191 G HN 0.565 nan 8.290 nan 0.000 0.511 1192 E N -1.009 119.086 120.200 -0.176 0.000 2.293 1192 E HA 0.518 4.851 4.350 -0.029 0.000 0.270 1192 E C -0.583 175.893 176.600 -0.206 0.000 0.879 1192 E CA -0.896 55.442 56.400 -0.104 0.000 0.756 1192 E CB 1.273 30.963 29.700 -0.016 0.000 1.208 1192 E HN 0.108 nan 8.360 nan 0.000 0.428 1193 F N 2.304 122.258 119.950 0.007 0.000 2.421 1193 F HA 0.260 4.783 4.527 -0.007 0.000 0.358 1193 F C 0.502 176.376 175.800 0.122 0.000 1.115 1193 F CA -0.477 57.549 58.000 0.044 0.000 1.160 1193 F CB 0.564 39.552 39.000 -0.020 0.000 1.123 1193 F HN 0.146 nan 8.300 nan 0.000 0.508 1194 I N 4.894 125.626 120.570 0.270 0.000 2.377 1194 I HA 0.185 4.338 4.170 -0.029 0.000 0.293 1194 I C -0.190 176.067 176.117 0.233 0.000 0.987 1194 I CA -1.156 60.280 61.300 0.227 0.000 1.185 1194 I CB 1.324 39.383 38.000 0.098 0.000 1.341 1194 I HN 0.344 nan 8.210 nan 0.000 0.455 1195 L N 7.475 128.808 121.223 0.183 0.000 2.534 1195 L HA 0.095 4.418 4.340 -0.029 0.000 0.271 1195 L C 0.419 177.190 176.870 -0.166 0.000 1.178 1195 L CA 0.930 55.639 54.840 -0.218 0.000 0.907 1195 L CB 0.592 42.534 42.059 -0.195 0.000 1.164 1195 L HN 0.483 nan 8.230 nan 0.000 0.482 1196 V N 2.770 122.542 119.914 -0.237 0.000 3.497 1196 V HA 0.304 4.406 4.120 -0.029 0.000 0.272 1196 V C -0.495 175.517 176.094 -0.137 0.000 1.474 1196 V CA 0.040 62.264 62.300 -0.126 0.000 1.025 1196 V CB 0.350 32.135 31.823 -0.063 0.000 0.820 1196 V HN 0.760 nan 8.190 nan 0.000 0.437 1197 D N 1.307 121.574 120.400 -0.222 0.000 2.686 1197 D HA 0.350 4.972 4.640 -0.029 0.000 0.249 1197 D C -0.674 175.482 176.300 -0.239 0.000 1.260 1197 D CA -0.278 53.619 54.000 -0.172 0.000 0.910 1197 D CB 2.457 43.186 40.800 -0.117 0.000 1.323 1197 D HN 0.086 nan 8.370 nan 0.000 0.561 1198 R N 1.743 122.150 120.500 -0.155 0.000 2.407 1198 R HA 0.174 4.496 4.340 -0.029 0.000 0.303 1198 R C -0.478 175.785 176.300 -0.061 0.000 0.981 1198 R CA -0.191 55.836 56.100 -0.121 0.000 0.905 1198 R CB 0.672 30.950 30.300 -0.036 0.000 1.099 1198 R HN 0.260 nan 8.270 nan 0.000 0.459 1199 D N 2.365 122.745 120.400 -0.034 0.000 2.737 1199 D HA -0.141 4.481 4.640 -0.029 0.000 0.238 1199 D C -0.938 175.347 176.300 -0.026 0.000 1.157 1199 D CA 0.575 54.573 54.000 -0.004 0.000 0.694 1199 D CB -0.489 40.323 40.800 0.021 0.000 1.021 1199 D HN 0.208 nan 8.370 nan 0.000 0.420 1200 V N 2.226 122.112 119.914 -0.048 0.000 2.637 1200 V HA 0.155 4.257 4.120 -0.029 0.000 0.296 1200 V C 0.957 177.032 176.094 -0.033 0.000 1.046 1200 V CA 0.294 62.566 62.300 -0.045 0.000 1.066 1200 V CB 1.392 33.179 31.823 -0.059 0.000 0.968 1200 V HN 0.089 nan 8.190 nan 0.000 0.483 1201 K N 3.834 124.219 120.400 -0.025 0.000 2.371 1201 K HA 0.537 4.839 4.320 -0.029 0.000 0.251 1201 K C -0.766 175.825 176.600 -0.014 0.000 0.934 1201 K CA -1.017 55.258 56.287 -0.019 0.000 0.798 1201 K CB 2.819 35.312 32.500 -0.012 0.000 1.204 1201 K HN 0.441 nan 8.250 nan 0.000 0.427 1202 I N 2.055 122.619 120.570 -0.009 0.000 2.519 1202 I HA 0.101 4.254 4.170 -0.029 0.000 0.287 1202 I C 0.099 176.222 176.117 0.009 0.000 1.047 1202 I CA -0.464 60.836 61.300 0.001 0.000 1.381 1202 I CB 0.460 38.465 38.000 0.007 0.000 1.417 1202 I HN 0.397 nan 8.210 nan 0.000 0.540 1203 K N 5.946 126.355 120.400 0.015 0.000 2.518 1203 K HA -0.006 4.297 4.320 -0.029 0.000 0.276 1203 K C 1.039 177.655 176.600 0.026 0.000 0.974 1203 K CA -0.096 56.201 56.287 0.016 0.000 0.986 1203 K CB 0.436 32.945 32.500 0.014 0.000 0.901 1203 K HN 0.374 nan 8.250 nan 0.000 0.497 1204 K N 1.812 122.227 120.400 0.025 0.000 2.148 1204 K HA -0.079 4.223 4.320 -0.029 0.000 0.204 1204 K C 0.319 176.951 176.600 0.052 0.000 1.050 1204 K CA 1.268 57.575 56.287 0.034 0.000 0.942 1204 K CB 0.076 32.593 32.500 0.028 0.000 0.724 1204 K HN 0.430 nan 8.250 nan 0.000 0.446 1205 K N -0.275 120.156 120.400 0.050 0.000 2.535 1205 K HA 0.354 4.656 4.320 -0.029 0.000 0.251 1205 K C -0.538 176.084 176.600 0.037 0.000 0.942 1205 K CA -0.402 55.930 56.287 0.074 0.000 0.798 1205 K CB 1.921 34.473 32.500 0.086 0.000 1.267 1205 K HN 0.063 nan 8.250 nan 0.000 0.434 1206 G N 0.015 108.839 108.800 0.039 0.000 2.971 1206 G HA2 0.391 4.333 3.960 -0.029 0.000 0.235 1206 G HA3 0.391 4.333 3.960 -0.029 0.000 0.235 1206 G C -0.218 174.487 174.900 -0.324 0.000 1.351 1206 G CA -0.383 44.681 45.100 -0.060 0.000 1.039 1206 G HN 0.586 nan 8.290 nan 0.000 0.563 1207 S N -1.424 114.009 115.700 -0.446 0.000 3.101 1207 S HA 0.404 4.857 4.470 -0.029 0.000 0.252 1207 S C -0.554 173.710 174.600 -0.560 0.000 0.920 1207 S CA -0.263 57.363 58.200 -0.956 0.000 1.158 1207 S CB -0.125 62.771 63.200 -0.506 0.000 1.125 1207 S HN 0.276 nan 8.310 nan 0.000 0.608 1208 I N 2.831 123.293 120.570 -0.181 0.000 2.498 1208 I HA 0.557 4.710 4.170 -0.029 0.000 0.290 1208 I C -0.747 175.585 176.117 0.359 0.000 1.032 1208 I CA -1.064 60.303 61.300 0.111 0.000 1.073 1208 I CB 1.610 39.666 38.000 0.094 0.000 1.251 1208 I HN 0.409 nan 8.210 nan 0.000 0.426 1209 Y N 3.142 123.620 120.300 0.296 0.000 2.446 1209 Y HA 0.862 5.395 4.550 -0.028 0.000 0.338 1209 Y C -0.341 175.687 175.900 0.214 0.000 1.055 1209 Y CA -1.352 56.915 58.100 0.279 0.000 1.101 1209 Y CB 1.881 40.494 38.460 0.256 0.000 1.221 1209 Y HN 0.477 nan 8.280 nan 0.000 0.460 1210 S N 4.973 120.799 115.700 0.210 0.000 2.779 1210 S HA 0.757 5.210 4.470 -0.029 0.000 0.293 1210 S C -1.885 172.805 174.600 0.150 0.000 1.150 1210 S CA -0.392 57.932 58.200 0.207 0.000 1.057 1210 S CB 0.195 63.641 63.200 0.409 0.000 1.021 1210 S HN 0.739 nan 8.310 nan 0.000 0.485 1211 I N 4.003 124.542 120.570 -0.052 0.000 2.882 1211 I HA 0.484 4.636 4.170 -0.029 0.000 0.298 1211 I C -1.411 174.182 176.117 -0.873 0.000 1.462 1211 I CA -0.852 60.204 61.300 -0.407 0.000 1.000 1211 I CB 2.146 40.022 38.000 -0.207 0.000 1.340 1211 I HN 0.654 nan 8.210 nan 0.000 0.462 1212 N N 4.638 122.696 118.700 -1.070 0.000 2.448 1212 N HA 0.165 4.887 4.740 -0.029 0.000 0.250 1212 N C 0.226 175.687 175.510 -0.081 0.000 1.136 1212 N CA 0.293 52.928 53.050 -0.691 0.000 0.953 1212 N CB 0.314 38.593 38.487 -0.347 0.000 1.251 1212 N HN 0.570 nan 8.380 nan 0.000 0.502 1213 E N 1.395 121.570 120.200 -0.040 0.000 2.511 1213 E HA -0.011 4.322 4.350 -0.029 0.000 0.196 1213 E C 1.423 177.982 176.600 -0.067 0.000 1.066 1213 E CA 0.015 56.489 56.400 0.124 0.000 0.871 1213 E CB 0.166 29.951 29.700 0.142 0.000 0.863 1213 E HN 0.690 nan 8.360 nan 0.000 0.520 1214 G N 0.412 109.099 108.800 -0.190 0.000 2.498 1214 G HA2 -0.234 3.709 3.960 -0.029 0.000 0.219 1214 G HA3 -0.234 3.709 3.960 -0.029 0.000 0.219 1214 G C 0.796 175.399 174.900 -0.495 0.000 1.119 1214 G CA 0.456 45.356 45.100 -0.332 0.000 0.766 1214 G HN 0.282 nan 8.290 nan 0.000 0.552 1215 Y N 0.361 120.399 120.300 -0.436 0.000 2.493 1215 Y HA 0.467 5.000 4.550 -0.030 0.000 0.275 1215 Y C 2.472 177.596 175.900 -1.292 0.000 1.183 1215 Y CA -0.545 57.120 58.100 -0.725 0.000 1.258 1215 Y CB 0.015 38.077 38.460 -0.663 0.000 1.108 1215 Y HN 0.205 nan 8.280 nan 0.000 0.521 1216 A N 0.909 123.230 122.820 -0.831 0.000 1.940 1216 A HA -0.360 3.942 4.320 -0.029 0.000 0.221 1216 A C 2.267 179.658 177.584 -0.321 0.000 1.190 1216 A CA 2.361 54.093 52.037 -0.508 0.000 0.647 1216 A CB -0.517 18.412 19.000 -0.118 0.000 0.821 1216 A HN 0.486 nan 8.150 nan 0.000 0.457 1217 K N -0.910 119.341 120.400 -0.248 0.000 2.362 1217 K HA -0.121 4.182 4.320 -0.029 0.000 0.200 1217 K C 1.018 177.554 176.600 -0.108 0.000 1.046 1217 K CA 1.434 57.643 56.287 -0.130 0.000 0.952 1217 K CB 0.039 32.479 32.500 -0.099 0.000 0.753 1217 K HN 0.447 nan 8.250 nan 0.000 0.466 1218 E N -0.261 119.834 120.200 -0.175 0.000 2.473 1218 E HA 0.048 4.381 4.350 -0.029 0.000 0.204 1218 E C -0.234 176.380 176.600 0.022 0.000 0.994 1218 E CA -0.068 56.290 56.400 -0.071 0.000 0.945 1218 E CB 0.166 29.842 29.700 -0.039 0.000 0.990 1218 E HN 0.086 nan 8.360 nan 0.000 0.493 1219 F N 3.203 123.159 119.950 0.011 0.000 2.553 1219 F HA 0.018 4.527 4.527 -0.030 0.000 0.356 1219 F C 1.221 176.998 175.800 -0.039 0.000 1.142 1219 F CA -1.302 56.686 58.000 -0.019 0.000 1.322 1219 F CB 0.037 39.018 39.000 -0.032 0.000 1.126 1219 F HN -0.084 nan 8.300 nan 0.000 0.599 1220 D N 2.582 123.077 120.400 0.159 0.000 2.377 1220 D HA 0.189 4.811 4.640 -0.029 0.000 0.245 1220 D C -2.226 174.012 176.300 -0.103 0.000 1.196 1220 D CA -1.570 52.440 54.000 0.017 0.000 0.962 1220 D CB 0.107 40.919 40.800 0.020 0.000 1.127 1220 D HN 0.139 nan 8.370 nan 0.000 0.471 1221 P HA -0.069 nan 4.420 nan 0.000 0.220 1221 P C 0.977 177.942 177.300 -0.558 0.000 1.148 1221 P CA 1.743 64.666 63.100 -0.296 0.000 0.803 1221 P CB -0.020 31.511 31.700 -0.281 0.000 0.782 1222 A N -0.793 121.580 122.820 -0.745 0.000 1.898 1222 A HA -0.096 4.207 4.320 -0.029 0.000 0.214 1222 A C 2.112 179.375 177.584 -0.536 0.000 1.183 1222 A CA 1.105 52.629 52.037 -0.855 0.000 0.622 1222 A CB -1.441 16.770 19.000 -1.315 0.000 0.824 1222 A HN 0.095 nan 8.150 nan 0.000 0.444 1223 I N -0.275 120.012 120.570 -0.471 0.000 2.252 1223 I HA -0.207 3.946 4.170 -0.029 0.000 0.245 1223 I C 2.588 178.573 176.117 -0.221 0.000 1.102 1223 I CA 1.686 62.780 61.300 -0.343 0.000 1.385 1223 I CB -0.514 37.209 38.000 -0.462 0.000 1.064 1223 I HN 0.224 nan 8.210 nan 0.000 0.414 1224 T N -0.117 114.347 114.554 -0.150 0.000 2.635 1224 T HA -0.296 4.037 4.350 -0.029 0.000 0.267 1224 T C 1.849 176.506 174.700 -0.073 0.000 1.040 1224 T CA 1.938 64.011 62.100 -0.045 0.000 1.156 1224 T CB -0.316 68.547 68.868 -0.008 0.000 0.863 1224 T HN 0.453 nan 8.240 nan 0.000 0.430 1225 E N -0.467 119.671 120.200 -0.104 0.000 2.077 1225 E HA -0.187 4.146 4.350 -0.029 0.000 0.193 1225 E C 2.045 178.599 176.600 -0.076 0.000 0.989 1225 E CA 0.995 57.355 56.400 -0.067 0.000 0.800 1225 E CB -0.234 29.450 29.700 -0.026 0.000 0.746 1225 E HN 0.626 nan 8.360 nan 0.000 0.452 1226 Y N 0.740 120.915 120.300 -0.208 0.000 2.145 1226 Y HA -0.233 4.299 4.550 -0.029 0.000 0.286 1226 Y C 1.882 177.613 175.900 -0.282 0.000 1.145 1226 Y CA 1.619 59.582 58.100 -0.229 0.000 1.148 1226 Y CB -0.198 38.117 38.460 -0.242 0.000 0.981 1226 Y HN 0.087 nan 8.280 nan 0.000 0.507 1227 I N 0.557 120.970 120.570 -0.260 0.000 2.179 1227 I HA -0.288 3.864 4.170 -0.029 0.000 0.242 1227 I C 2.461 178.365 176.117 -0.355 0.000 1.088 1227 I CA 1.576 62.626 61.300 -0.417 0.000 1.357 1227 I CB -1.517 36.362 38.000 -0.201 0.000 1.051 1227 I HN 0.270 nan 8.210 nan 0.000 0.409 1228 Q N 0.817 120.517 119.800 -0.167 0.000 2.135 1228 Q HA -0.210 4.113 4.340 -0.029 0.000 0.204 1228 Q C 2.453 178.426 176.000 -0.045 0.000 0.981 1228 Q CA 1.713 57.502 55.803 -0.023 0.000 0.856 1228 Q CB -0.310 28.418 28.738 -0.018 0.000 0.902 1228 Q HN 0.385 nan 8.270 nan 0.000 0.425 1229 R N -0.623 119.750 120.500 -0.213 0.000 2.148 1229 R HA -0.084 4.238 4.340 -0.029 0.000 0.227 1229 R C 1.514 177.573 176.300 -0.403 0.000 1.103 1229 R CA 1.059 57.005 56.100 -0.257 0.000 0.983 1229 R CB 0.132 30.246 30.300 -0.310 0.000 0.874 1229 R HN 0.061 nan 8.270 nan 0.000 0.451 1230 K N 0.648 120.667 120.400 -0.635 0.000 2.155 1230 K HA -0.100 4.203 4.320 -0.029 0.000 0.203 1230 K C 1.781 178.159 176.600 -0.371 0.000 1.052 1230 K CA 1.316 57.183 56.287 -0.701 0.000 0.948 1230 K CB 0.034 31.903 32.500 -1.051 0.000 0.728 1230 K HN 0.265 nan 8.250 nan 0.000 0.448 1231 K N -0.492 119.718 120.400 -0.315 0.000 2.137 1231 K HA 0.057 4.360 4.320 -0.029 0.000 0.202 1231 K C 0.199 176.448 176.600 -0.585 0.000 1.052 1231 K CA 0.607 56.672 56.287 -0.370 0.000 0.961 1231 K CB 0.174 32.470 32.500 -0.341 0.000 0.741 1231 K HN -0.029 nan 8.250 nan 0.000 0.452 1232 F N 1.801 121.680 119.950 -0.119 0.000 2.449 1232 F HA 0.302 4.812 4.527 -0.029 0.000 0.344 1232 F C -2.516 173.224 175.800 -0.100 0.000 1.180 1232 F CA -2.924 55.025 58.000 -0.085 0.000 1.209 1232 F CB 0.755 39.712 39.000 -0.071 0.000 1.440 1232 F HN -0.255 nan 8.300 nan 0.000 0.526 1233 P HA 0.077 nan 4.420 nan 0.000 0.267 1233 P C -1.773 175.535 177.300 0.013 0.000 1.205 1233 P CA -1.069 62.016 63.100 -0.025 0.000 0.765 1233 P CB 0.544 32.230 31.700 -0.025 0.000 0.828 1234 P HA -0.123 nan 4.420 nan 0.000 0.221 1234 P C 0.537 177.842 177.300 0.007 0.000 1.150 1234 P CA 1.368 64.471 63.100 0.005 0.000 0.800 1234 P CB 0.027 31.721 31.700 -0.010 0.000 0.787 1235 D N -1.742 118.662 120.400 0.006 0.000 2.342 1235 D HA -0.001 4.622 4.640 -0.029 0.000 0.221 1235 D C 0.142 176.451 176.300 0.014 0.000 1.101 1235 D CA -0.552 53.454 54.000 0.010 0.000 0.837 1235 D CB -1.027 39.780 40.800 0.011 0.000 0.938 1235 D HN -0.097 nan 8.370 nan 0.000 0.508 1236 N N -0.436 118.274 118.700 0.017 0.000 2.878 1236 N HA -0.190 4.532 4.740 -0.029 0.000 0.247 1236 N C -0.540 174.981 175.510 0.018 0.000 1.021 1236 N CA 1.018 54.078 53.050 0.018 0.000 0.873 1236 N CB -1.755 36.742 38.487 0.016 0.000 1.128 1236 N HN 0.494 nan 8.380 nan 0.000 0.571 1237 S N -0.962 114.752 115.700 0.023 0.000 2.589 1237 S HA 0.578 5.030 4.470 -0.029 0.000 0.265 1237 S C 0.851 175.471 174.600 0.033 0.000 1.342 1237 S CA -0.359 57.861 58.200 0.034 0.000 1.005 1237 S CB 1.247 64.482 63.200 0.058 0.000 0.909 1237 S HN 0.507 nan 8.310 nan 0.000 0.555 1238 A N 1.886 124.728 122.820 0.037 0.000 2.511 1238 A HA 0.490 4.793 4.320 -0.029 0.000 0.242 1238 A C -2.128 175.498 177.584 0.071 0.000 1.069 1238 A CA -1.193 50.863 52.037 0.032 0.000 0.763 1238 A CB -1.095 17.917 19.000 0.019 0.000 1.001 1238 A HN 0.687 nan 8.150 nan 0.000 0.498 1239 P HA 0.079 nan 4.420 nan 0.000 0.268 1239 P C -0.578 176.848 177.300 0.209 0.000 1.208 1239 P CA 0.203 63.339 63.100 0.060 0.000 0.777 1239 P CB 0.125 31.794 31.700 -0.051 0.000 0.875 1240 Y N 0.676 120.982 120.300 0.010 0.000 2.480 1240 Y HA 0.299 4.832 4.550 -0.029 0.000 0.338 1240 Y C 1.708 177.698 175.900 0.150 0.000 1.220 1240 Y CA 0.097 58.260 58.100 0.105 0.000 1.430 1240 Y CB -0.390 38.189 38.460 0.198 0.000 1.311 1240 Y HN 0.380 nan 8.280 nan 0.000 0.575 1241 G N 0.690 109.601 108.800 0.185 0.000 2.507 1241 G HA2 0.525 4.467 3.960 -0.029 0.000 0.271 1241 G HA3 0.525 4.467 3.960 -0.029 0.000 0.271 1241 G C -1.018 173.899 174.900 0.029 0.000 1.189 1241 G CA -0.328 44.833 45.100 0.102 0.000 0.859 1241 G HN 0.818 nan 8.290 nan 0.000 0.542 1242 A N 1.520 124.266 122.820 -0.124 0.000 2.317 1242 A HA 0.854 5.157 4.320 -0.029 0.000 0.327 1242 A C 0.056 177.533 177.584 -0.178 0.000 1.178 1242 A CA -0.708 51.070 52.037 -0.431 0.000 0.817 1242 A CB 1.058 19.778 19.000 -0.467 0.000 1.189 1242 A HN 0.544 nan 8.150 nan 0.000 0.489 1243 R N 0.770 121.190 120.500 -0.133 0.000 2.604 1243 R HA 0.405 4.728 4.340 -0.029 0.000 0.281 1243 R C -2.295 174.091 176.300 0.143 0.000 1.020 1243 R CA -0.442 55.668 56.100 0.017 0.000 0.899 1243 R CB 1.781 32.107 30.300 0.043 0.000 1.205 1243 R HN 0.779 nan 8.270 nan 0.000 0.450 1244 Y N 2.042 122.343 120.300 0.001 0.000 2.379 1244 Y HA 0.137 4.670 4.550 -0.027 0.000 0.342 1244 Y C 0.512 176.450 175.900 0.063 0.000 1.126 1244 Y CA -0.387 57.749 58.100 0.060 0.000 1.310 1244 Y CB 0.928 39.421 38.460 0.054 0.000 1.115 1244 Y HN 0.359 nan 8.280 nan 0.000 0.505 1245 V N 3.421 123.246 119.914 -0.148 0.000 2.515 1245 V HA -0.057 4.046 4.120 -0.029 0.000 0.250 1245 V C 1.810 177.780 176.094 -0.208 0.000 1.058 1245 V CA 2.387 64.608 62.300 -0.133 0.000 1.064 1245 V CB -0.796 30.956 31.823 -0.119 0.000 0.675 1245 V HN 1.208 nan 8.190 nan 0.000 0.461 1246 G N -0.464 108.020 108.800 -0.527 0.000 2.175 1246 G HA2 -0.227 3.716 3.960 -0.029 0.000 0.244 1246 G HA3 -0.227 3.716 3.960 -0.029 0.000 0.244 1246 G C 0.294 175.094 174.900 -0.166 0.000 0.982 1246 G CA 0.236 45.109 45.100 -0.377 0.000 0.641 1246 G HN 0.520 nan 8.290 nan 0.000 0.527 1247 S N 0.290 115.886 115.700 -0.174 0.000 2.498 1247 S HA 0.562 5.015 4.470 -0.029 0.000 0.317 1247 S C 1.105 175.599 174.600 -0.177 0.000 1.090 1247 S CA 0.076 58.212 58.200 -0.107 0.000 1.089 1247 S CB 1.478 64.630 63.200 -0.080 0.000 0.997 1247 S HN 0.384 nan 8.310 nan 0.000 0.470 1248 M N 4.208 123.724 119.600 -0.140 0.000 2.149 1248 M HA -0.130 4.333 4.480 -0.029 0.000 0.261 1248 M C 1.787 177.828 176.300 -0.433 0.000 1.064 1248 M CA 2.110 57.230 55.300 -0.300 0.000 1.102 1248 M CB -0.248 32.266 32.600 -0.143 0.000 1.369 1248 M HN 0.666 nan 8.290 nan 0.000 0.408 1249 V N -1.448 118.270 119.914 -0.328 0.000 2.427 1249 V HA -0.090 4.012 4.120 -0.029 0.000 0.248 1249 V C 2.391 178.234 176.094 -0.419 0.000 1.051 1249 V CA 1.575 63.595 62.300 -0.466 0.000 1.048 1249 V CB -2.128 29.487 31.823 -0.346 0.000 0.666 1249 V HN 0.488 nan 8.190 nan 0.000 0.456 1250 A N 0.521 123.178 122.820 -0.272 0.000 1.873 1250 A HA -0.168 4.135 4.320 -0.029 0.000 0.215 1250 A C 2.036 179.495 177.584 -0.208 0.000 1.186 1250 A CA 1.797 53.719 52.037 -0.191 0.000 0.616 1250 A CB -0.751 18.168 19.000 -0.134 0.000 0.823 1250 A HN 0.567 nan 8.150 nan 0.000 0.442 1251 D N -0.193 120.036 120.400 -0.284 0.000 2.117 1251 D HA -0.092 4.530 4.640 -0.029 0.000 0.198 1251 D C 2.115 178.212 176.300 -0.338 0.000 0.982 1251 D CA 1.469 55.313 54.000 -0.260 0.000 0.828 1251 D CB -0.267 40.395 40.800 -0.231 0.000 0.967 1251 D HN 0.214 nan 8.370 nan 0.000 0.464 1252 V N 0.743 120.329 119.914 -0.547 0.000 2.343 1252 V HA -0.244 3.859 4.120 -0.029 0.000 0.247 1252 V C 2.341 178.287 176.094 -0.247 0.000 1.051 1252 V CA 1.664 63.705 62.300 -0.432 0.000 1.036 1252 V CB -0.594 30.914 31.823 -0.525 0.000 0.654 1252 V HN 0.216 nan 8.190 nan 0.000 0.451 1253 H N 0.452 119.312 119.070 -0.350 0.000 2.353 1253 H HA -0.156 4.384 4.556 -0.026 0.000 0.300 1253 H C 2.471 177.703 175.328 -0.159 0.000 1.090 1253 H CA 2.189 58.144 56.048 -0.156 0.000 1.327 1253 H CB -0.092 29.611 29.762 -0.099 0.000 1.383 1253 H HN 0.214 nan 8.280 nan 0.000 0.508 1254 R N -0.554 119.809 120.500 -0.228 0.000 2.096 1254 R HA -0.122 4.200 4.340 -0.029 0.000 0.235 1254 R C 1.840 177.992 176.300 -0.247 0.000 1.127 1254 R CA 1.828 57.704 56.100 -0.374 0.000 0.968 1254 R CB -0.253 29.865 30.300 -0.303 0.000 0.861 1254 R HN 0.373 nan 8.270 nan 0.000 0.440 1255 T N 1.868 116.346 114.554 -0.126 0.000 2.746 1255 T HA -0.171 4.161 4.350 -0.029 0.000 0.267 1255 T C 1.679 176.355 174.700 -0.040 0.000 1.039 1255 T CA 1.304 63.392 62.100 -0.020 0.000 1.142 1255 T CB -0.256 68.631 68.868 0.030 0.000 0.866 1255 T HN 0.161 nan 8.240 nan 0.000 0.444 1256 L N 2.116 123.274 121.223 -0.108 0.000 1.989 1256 L HA -0.080 4.242 4.340 -0.029 0.000 0.211 1256 L C 2.528 179.326 176.870 -0.120 0.000 1.071 1256 L CA 1.872 56.648 54.840 -0.106 0.000 0.749 1256 L CB -0.745 41.240 42.059 -0.122 0.000 0.890 1256 L HN 0.292 nan 8.230 nan 0.000 0.431 1257 V N -4.362 115.417 119.914 -0.225 0.000 3.052 1257 V HA -0.081 4.021 4.120 -0.029 0.000 0.254 1257 V C 1.919 178.111 176.094 0.164 0.000 1.100 1257 V CA 1.040 63.279 62.300 -0.102 0.000 1.112 1257 V CB -1.014 30.675 31.823 -0.223 0.000 0.738 1257 V HN 0.540 nan 8.190 nan 0.000 0.469 1258 Y N 1.453 121.702 120.300 -0.085 0.000 2.462 1258 Y HA 0.552 5.085 4.550 -0.029 0.000 0.253 1258 Y C 1.623 177.498 175.900 -0.042 0.000 1.095 1258 Y CA -0.098 57.969 58.100 -0.055 0.000 1.283 1258 Y CB 0.849 39.283 38.460 -0.044 0.000 1.138 1258 Y HN 0.536 nan 8.280 nan 0.000 0.522 1259 G N 0.480 109.354 108.800 0.124 0.000 2.756 1259 G HA2 0.198 4.140 3.960 -0.029 0.000 0.678 1259 G HA3 0.198 4.140 3.960 -0.029 0.000 0.678 1259 G C -0.021 174.939 174.900 0.099 0.000 1.349 1259 G CA -0.587 44.561 45.100 0.080 0.000 0.847 1259 G HN 0.978 nan 8.290 nan 0.000 0.548 1260 G N -1.239 107.626 108.800 0.109 0.000 2.384 1260 G HA2 0.437 4.379 3.960 -0.029 0.000 0.204 1260 G HA3 0.437 4.379 3.960 -0.029 0.000 0.204 1260 G C -0.784 174.245 174.900 0.215 0.000 1.237 1260 G CA 0.303 45.506 45.100 0.171 0.000 1.060 1260 G HN 2.280 nan 8.290 nan 0.000 0.514 1261 I N 0.007 120.746 120.570 0.282 0.000 2.686 1261 I HA 0.821 4.974 4.170 -0.029 0.000 0.295 1261 I C -1.554 174.751 176.117 0.312 0.000 1.114 1261 I CA -1.468 59.992 61.300 0.267 0.000 1.038 1261 I CB 1.637 39.792 38.000 0.259 0.000 1.238 1261 I HN 0.798 nan 8.210 nan 0.000 0.420 1262 F N 8.158 128.183 119.950 0.125 0.000 2.495 1262 F HA 0.728 5.239 4.527 -0.027 0.000 0.327 1262 F C -1.256 174.615 175.800 0.118 0.000 1.103 1262 F CA -0.695 57.386 58.000 0.134 0.000 0.949 1262 F CB 1.533 40.594 39.000 0.102 0.000 1.142 1262 F HN 0.379 nan 8.300 nan 0.000 0.457 1263 M N 6.795 125.982 119.600 -0.688 0.000 2.263 1263 M HA 0.280 4.742 4.480 -0.029 0.000 0.295 1263 M C -1.947 173.964 176.300 -0.648 0.000 1.028 1263 M CA -0.615 54.373 55.300 -0.520 0.000 0.921 1263 M CB 2.259 34.686 32.600 -0.289 0.000 1.601 1263 M HN 0.619 nan 8.290 nan 0.000 0.440 1264 Y N 4.871 124.912 120.300 -0.431 0.000 2.662 1264 Y HA 0.438 4.970 4.550 -0.030 0.000 0.358 1264 Y C -2.581 173.244 175.900 -0.125 0.000 1.041 1264 Y CA -2.123 55.848 58.100 -0.215 0.000 1.184 1264 Y CB 0.881 39.300 38.460 -0.069 0.000 1.114 1264 Y HN 0.338 nan 8.280 nan 0.000 0.650 1265 P HA 0.353 nan 4.420 nan 0.000 0.279 1265 P C -0.360 177.002 177.300 0.104 0.000 1.276 1265 P CA -0.359 62.761 63.100 0.034 0.000 0.801 1265 P CB 1.260 32.929 31.700 -0.052 0.000 1.127 1266 A N 1.524 124.385 122.820 0.069 0.000 2.429 1266 A HA 0.382 4.685 4.320 -0.029 0.000 0.242 1266 A C 0.498 178.144 177.584 0.103 0.000 1.088 1266 A CA 0.331 52.410 52.037 0.069 0.000 0.784 1266 A CB -0.836 18.187 19.000 0.039 0.000 1.038 1266 A HN 0.859 nan 8.150 nan 0.000 0.501 1267 N N -1.404 117.347 118.700 0.085 0.000 3.243 1267 N HA 0.243 4.966 4.740 -0.029 0.000 0.280 1267 N C -0.213 175.337 175.510 0.066 0.000 1.545 1267 N CA -0.644 52.471 53.050 0.108 0.000 0.854 1267 N CB 0.552 39.105 38.487 0.110 0.000 1.612 1267 N HN 0.363 nan 8.380 nan 0.000 0.577 1268 K N -0.525 119.910 120.400 0.059 0.000 2.281 1268 K HA -0.038 4.265 4.320 -0.029 0.000 0.203 1268 K C 0.596 177.215 176.600 0.033 0.000 1.046 1268 K CA 1.332 57.644 56.287 0.041 0.000 0.938 1268 K CB -0.088 32.431 32.500 0.032 0.000 0.737 1268 K HN 0.430 nan 8.250 nan 0.000 0.458 1269 K N -0.574 119.845 120.400 0.032 0.000 2.360 1269 K HA 0.130 4.432 4.320 -0.029 0.000 0.196 1269 K C -0.312 176.304 176.600 0.026 0.000 1.049 1269 K CA 0.089 56.395 56.287 0.030 0.000 1.049 1269 K CB 1.222 33.747 32.500 0.041 0.000 0.881 1269 K HN -0.171 nan 8.250 nan 0.000 0.542 1270 S N 1.528 117.241 115.700 0.023 0.000 2.395 1270 S HA 0.224 4.677 4.470 -0.029 0.000 0.207 1270 S C -2.402 172.210 174.600 0.020 0.000 1.454 1270 S CA -1.029 57.181 58.200 0.017 0.000 1.211 1270 S CB 1.436 64.642 63.200 0.010 0.000 1.093 1270 S HN -0.082 nan 8.310 nan 0.000 0.472 1271 P HA -0.111 nan 4.420 nan 0.000 0.216 1271 P C 0.844 178.146 177.300 0.003 0.000 1.153 1271 P CA 1.240 64.348 63.100 0.013 0.000 0.858 1271 P CB 0.213 31.917 31.700 0.008 0.000 0.789 1272 K N -1.213 119.184 120.400 -0.005 0.000 2.397 1272 K HA 0.301 4.603 4.320 -0.029 0.000 0.202 1272 K C 0.871 177.458 176.600 -0.022 0.000 1.022 1272 K CA 0.280 56.556 56.287 -0.018 0.000 1.141 1272 K CB 0.158 32.644 32.500 -0.024 0.000 0.857 1272 K HN 0.157 nan 8.250 nan 0.000 0.514 1273 G N 1.812 110.611 108.800 -0.002 0.000 2.632 1273 G HA2 -0.331 3.611 3.960 -0.029 0.000 0.224 1273 G HA3 -0.331 3.611 3.960 -0.029 0.000 0.224 1273 G C 0.123 174.975 174.900 -0.081 0.000 1.341 1273 G CA 0.198 45.301 45.100 0.005 0.000 0.880 1273 G HN 0.256 nan 8.290 nan 0.000 0.566 1274 K N -1.104 119.136 120.400 -0.267 0.000 2.380 1274 K HA 0.355 4.657 4.320 -0.029 0.000 0.200 1274 K C 1.282 177.700 176.600 -0.304 0.000 1.201 1274 K CA -0.182 55.902 56.287 -0.339 0.000 0.916 1274 K CB 0.025 32.162 32.500 -0.605 0.000 1.187 1274 K HN 0.484 nan 8.250 nan 0.000 0.498 1275 L N 2.981 123.974 121.223 -0.383 0.000 2.467 1275 L HA 0.155 4.477 4.340 -0.029 0.000 0.270 1275 L C 0.069 176.840 176.870 -0.166 0.000 1.205 1275 L CA -0.418 54.284 54.840 -0.230 0.000 0.828 1275 L CB 0.351 42.316 42.059 -0.156 0.000 1.101 1275 L HN 0.076 nan 8.230 nan 0.000 0.479 1276 R N 1.214 121.604 120.500 -0.184 0.000 2.265 1276 R HA 0.128 4.450 4.340 -0.029 0.000 0.314 1276 R C 0.638 176.723 176.300 -0.359 0.000 1.053 1276 R CA -0.460 55.445 56.100 -0.326 0.000 0.931 1276 R CB 0.834 30.777 30.300 -0.594 0.000 1.024 1276 R HN 0.452 nan 8.270 nan 0.000 0.457 1277 L N 4.045 125.104 121.223 -0.274 0.000 2.017 1277 L HA -0.119 4.204 4.340 -0.029 0.000 0.208 1277 L C 1.231 177.989 176.870 -0.187 0.000 1.073 1277 L CA 1.872 56.605 54.840 -0.178 0.000 0.745 1277 L CB -0.332 41.656 42.059 -0.118 0.000 0.894 1277 L HN 0.662 nan 8.230 nan 0.000 0.432 1278 L N -0.956 120.094 121.223 -0.288 0.000 2.005 1278 L HA -0.187 4.135 4.340 -0.029 0.000 0.207 1278 L C 2.257 179.106 176.870 -0.035 0.000 1.072 1278 L CA 1.985 56.748 54.840 -0.127 0.000 0.744 1278 L CB -0.990 41.029 42.059 -0.066 0.000 0.895 1278 L HN 0.531 nan 8.230 nan 0.000 0.433 1279 Y N -2.917 117.407 120.300 0.040 0.000 2.481 1279 Y HA 0.362 4.894 4.550 -0.029 0.000 0.247 1279 Y C 1.673 177.599 175.900 0.044 0.000 1.151 1279 Y CA -0.526 57.604 58.100 0.051 0.000 1.238 1279 Y CB -0.198 38.276 38.460 0.024 0.000 1.179 1279 Y HN 0.070 nan 8.280 nan 0.000 0.524 1280 E N -0.218 119.952 120.200 -0.049 0.000 2.756 1280 E HA 0.060 4.393 4.350 -0.029 0.000 0.192 1280 E C 1.489 178.078 176.600 -0.017 0.000 1.022 1280 E CA 0.754 57.155 56.400 0.000 0.000 1.224 1280 E CB -0.275 29.414 29.700 -0.017 0.000 1.252 1280 E HN 0.318 nan 8.360 nan 0.000 0.494 1281 C N 1.340 120.611 119.300 -0.049 0.000 2.476 1281 C HA -0.022 4.420 4.460 -0.029 0.000 0.278 1281 C C 2.438 177.439 174.990 0.018 0.000 1.274 1281 C CA 0.828 59.843 59.018 -0.004 0.000 1.713 1281 C CB -1.190 26.540 27.740 -0.017 0.000 2.039 1281 C HN 0.458 nan 8.230 nan 0.000 0.484 1282 N N 1.039 119.748 118.700 0.014 0.000 2.084 1282 N HA -0.118 4.605 4.740 -0.029 0.000 0.190 1282 N C -1.037 174.507 175.510 0.057 0.000 1.030 1282 N CA 1.421 54.504 53.050 0.054 0.000 0.849 1282 N CB -0.732 37.804 38.487 0.082 0.000 1.012 1282 N HN 0.399 nan 8.380 nan 0.000 0.423 1283 P HA -0.155 nan 4.420 nan 0.000 0.215 1283 P C 1.143 178.476 177.300 0.056 0.000 1.157 1283 P CA 1.305 64.399 63.100 -0.010 0.000 0.874 1283 P CB 0.069 31.733 31.700 -0.061 0.000 0.790 1284 M N -1.320 118.306 119.600 0.044 0.000 2.229 1284 M HA -0.007 4.456 4.480 -0.029 0.000 0.264 1284 M C 2.091 178.434 176.300 0.073 0.000 1.063 1284 M CA 1.480 56.810 55.300 0.050 0.000 1.114 1284 M CB -1.904 30.686 32.600 -0.016 0.000 1.387 1284 M HN -0.107 nan 8.290 nan 0.000 0.420 1285 A N -0.842 122.028 122.820 0.082 0.000 1.930 1285 A HA -0.204 4.099 4.320 -0.029 0.000 0.217 1285 A C 2.157 179.803 177.584 0.103 0.000 1.175 1285 A CA 1.237 53.325 52.037 0.084 0.000 0.627 1285 A CB -1.003 18.045 19.000 0.081 0.000 0.815 1285 A HN 0.483 nan 8.150 nan 0.000 0.443 1286 Y N 0.528 120.826 120.300 -0.004 0.000 2.163 1286 Y HA -0.153 4.379 4.550 -0.030 0.000 0.288 1286 Y C 2.358 178.251 175.900 -0.011 0.000 1.136 1286 Y CA 1.857 59.949 58.100 -0.013 0.000 1.147 1286 Y CB -0.298 38.138 38.460 -0.041 0.000 0.987 1286 Y HN 0.062 nan 8.280 nan 0.000 0.509 1287 V N 0.144 120.112 119.914 0.091 0.000 2.282 1287 V HA -0.404 3.698 4.120 -0.029 0.000 0.249 1287 V C 2.452 178.524 176.094 -0.036 0.000 1.057 1287 V CA 2.121 64.427 62.300 0.011 0.000 1.032 1287 V CB -0.703 31.181 31.823 0.103 0.000 0.645 1287 V HN 0.437 nan 8.190 nan 0.000 0.447 1288 M N -0.583 119.018 119.600 0.002 0.000 2.086 1288 M HA -0.153 4.309 4.480 -0.029 0.000 0.261 1288 M C 2.241 178.516 176.300 -0.042 0.000 1.067 1288 M CA 1.644 56.942 55.300 -0.004 0.000 1.116 1288 M CB -1.230 31.384 32.600 0.024 0.000 1.348 1288 M HN 0.440 nan 8.290 nan 0.000 0.407 1289 E N -0.404 119.755 120.200 -0.069 0.000 2.110 1289 E HA -0.188 4.144 4.350 -0.029 0.000 0.193 1289 E C 1.852 178.365 176.600 -0.145 0.000 0.988 1289 E CA 0.834 57.178 56.400 -0.093 0.000 0.804 1289 E CB -0.030 29.616 29.700 -0.090 0.000 0.745 1289 E HN 0.341 nan 8.360 nan 0.000 0.458 1290 K N 0.129 120.384 120.400 -0.241 0.000 2.365 1290 K HA -0.006 4.297 4.320 -0.029 0.000 0.199 1290 K C 1.585 178.117 176.600 -0.114 0.000 1.045 1290 K CA 0.597 56.751 56.287 -0.222 0.000 0.962 1290 K CB 0.057 32.356 32.500 -0.335 0.000 0.759 1290 K HN 0.034 nan 8.250 nan 0.000 0.469 1291 A N 0.111 122.881 122.820 -0.083 0.000 2.251 1291 A HA 0.321 4.623 4.320 -0.029 0.000 0.209 1291 A C 1.231 178.796 177.584 -0.032 0.000 1.187 1291 A CA 0.788 52.797 52.037 -0.047 0.000 0.823 1291 A CB -0.158 18.823 19.000 -0.033 0.000 0.846 1291 A HN 0.325 nan 8.150 nan 0.000 0.486 1292 G N -1.987 106.791 108.800 -0.036 0.000 2.141 1292 G HA2 -0.005 3.938 3.960 -0.029 0.000 0.231 1292 G HA3 -0.005 3.938 3.960 -0.029 0.000 0.231 1292 G C 0.622 175.517 174.900 -0.008 0.000 0.984 1292 G CA 0.255 45.343 45.100 -0.020 0.000 0.660 1292 G HN 1.326 nan 8.290 nan 0.000 0.525 1293 G N -1.086 107.708 108.800 -0.009 0.000 2.552 1293 G HA2 0.800 4.743 3.960 -0.029 0.000 0.318 1293 G HA3 0.800 4.743 3.960 -0.029 0.000 0.318 1293 G C -0.196 174.710 174.900 0.009 0.000 1.240 1293 G CA -0.970 44.135 45.100 0.009 0.000 1.002 1293 G HN 0.625 nan 8.290 nan 0.000 0.493 1294 L N -0.824 120.412 121.223 0.022 0.000 2.301 1294 L HA 0.798 5.120 4.340 -0.029 0.000 0.264 1294 L C -0.116 176.772 176.870 0.029 0.000 1.016 1294 L CA -1.173 53.679 54.840 0.019 0.000 0.821 1294 L CB 2.461 44.530 42.059 0.017 0.000 1.346 1294 L HN 0.657 nan 8.230 nan 0.000 0.429 1295 A N 0.577 123.412 122.820 0.025 0.000 2.497 1295 A HA 0.642 4.945 4.320 -0.029 0.000 0.280 1295 A C -0.815 176.776 177.584 0.013 0.000 1.065 1295 A CA -0.341 51.716 52.037 0.034 0.000 0.781 1295 A CB 1.720 20.749 19.000 0.048 0.000 1.289 1295 A HN 0.557 nan 8.150 nan 0.000 0.415 1296 T N 0.162 114.713 114.554 -0.005 0.000 2.906 1296 T HA 0.563 4.895 4.350 -0.029 0.000 0.295 1296 T C 1.231 175.889 174.700 -0.069 0.000 1.075 1296 T CA 0.486 62.561 62.100 -0.041 0.000 1.005 1296 T CB 1.473 70.305 68.868 -0.060 0.000 1.136 1296 T HN 1.222 nan 8.240 nan 0.000 0.498 1297 T N -0.163 114.329 114.554 -0.104 0.000 3.113 1297 T HA 0.361 4.693 4.350 -0.029 0.000 0.256 1297 T C 1.612 176.139 174.700 -0.288 0.000 1.131 1297 T CA 1.092 63.108 62.100 -0.141 0.000 1.074 1297 T CB -0.242 68.552 68.868 -0.125 0.000 0.944 1297 T HN 1.517 nan 8.240 nan 0.000 0.516 1298 G N 1.212 109.799 108.800 -0.355 0.000 2.259 1298 G HA2 -0.223 3.719 3.960 -0.029 0.000 0.217 1298 G HA3 -0.223 3.719 3.960 -0.029 0.000 0.217 1298 G C 0.826 175.364 174.900 -0.604 0.000 1.001 1298 G CA 0.271 44.907 45.100 -0.772 0.000 0.627 1298 G HN 0.542 nan 8.290 nan 0.000 0.501 1299 K N 0.315 120.507 120.400 -0.348 0.000 2.511 1299 K HA 0.328 4.631 4.320 -0.029 0.000 0.209 1299 K C 0.450 176.984 176.600 -0.110 0.000 1.301 1299 K CA 0.782 56.951 56.287 -0.196 0.000 0.967 1299 K CB 0.927 33.328 32.500 -0.165 0.000 1.109 1299 K HN 0.659 nan 8.250 nan 0.000 0.561 1300 E N -0.333 119.805 120.200 -0.103 0.000 2.407 1300 E HA 0.533 4.866 4.350 -0.029 0.000 0.279 1300 E C -1.469 175.103 176.600 -0.047 0.000 1.012 1300 E CA -1.172 55.193 56.400 -0.059 0.000 0.800 1300 E CB 1.377 31.049 29.700 -0.046 0.000 1.276 1300 E HN -0.032 nan 8.360 nan 0.000 0.452 1301 A N 1.932 124.738 122.820 -0.024 0.000 2.520 1301 A HA 0.217 4.520 4.320 -0.029 0.000 0.245 1301 A C 1.145 178.728 177.584 -0.002 0.000 1.072 1301 A CA -0.250 51.782 52.037 -0.008 0.000 0.761 1301 A CB 0.423 19.426 19.000 0.006 0.000 1.004 1301 A HN 0.524 nan 8.150 nan 0.000 0.499 1302 V N 3.509 123.425 119.914 0.004 0.000 2.332 1302 V HA -0.266 3.836 4.120 -0.029 0.000 0.248 1302 V C 2.288 178.401 176.094 0.031 0.000 1.055 1302 V CA 2.285 64.592 62.300 0.012 0.000 1.038 1302 V CB -0.828 31.008 31.823 0.021 0.000 0.651 1302 V HN 0.842 nan 8.190 nan 0.000 0.450 1303 L N -0.297 120.957 121.223 0.051 0.000 2.465 1303 L HA -0.088 4.234 4.340 -0.029 0.000 0.224 1303 L C 1.677 178.586 176.870 0.065 0.000 1.145 1303 L CA 0.891 55.779 54.840 0.080 0.000 0.834 1303 L CB -0.442 41.683 42.059 0.110 0.000 0.944 1303 L HN 0.346 nan 8.230 nan 0.000 0.451 1304 D N -0.134 120.289 120.400 0.039 0.000 2.339 1304 D HA 0.183 4.805 4.640 -0.029 0.000 0.217 1304 D C 0.785 177.093 176.300 0.014 0.000 1.050 1304 D CA 0.229 54.246 54.000 0.028 0.000 0.856 1304 D CB 0.349 41.160 40.800 0.019 0.000 0.922 1304 D HN 0.214 nan 8.370 nan 0.000 0.518 1305 I N 1.331 121.906 120.570 0.008 0.000 2.556 1305 I HA -0.038 4.115 4.170 -0.029 0.000 0.284 1305 I C 0.243 176.354 176.117 -0.010 0.000 1.114 1305 I CA -0.163 61.134 61.300 -0.006 0.000 1.418 1305 I CB 1.130 39.122 38.000 -0.015 0.000 1.394 1305 I HN -0.352 nan 8.210 nan 0.000 0.552 1306 V N 8.810 128.714 119.914 -0.018 0.000 2.368 1306 V HA 0.224 4.326 4.120 -0.029 0.000 0.266 1306 V C -1.884 174.187 176.094 -0.038 0.000 1.045 1306 V CA -1.501 60.782 62.300 -0.029 0.000 0.899 1306 V CB 0.522 32.329 31.823 -0.026 0.000 1.006 1306 V HN 0.615 nan 8.190 nan 0.000 0.470 1307 P HA 0.276 nan 4.420 nan 0.000 0.274 1307 P C 0.619 177.887 177.300 -0.054 0.000 1.231 1307 P CA -0.174 62.893 63.100 -0.056 0.000 0.790 1307 P CB 0.695 32.351 31.700 -0.073 0.000 0.951 1308 T N -3.944 110.582 114.554 -0.045 0.000 3.043 1308 T HA 0.224 4.557 4.350 -0.029 0.000 0.272 1308 T C -0.225 174.453 174.700 -0.037 0.000 0.990 1308 T CA -0.072 62.005 62.100 -0.038 0.000 0.897 1308 T CB -0.147 68.705 68.868 -0.027 0.000 1.111 1308 T HN 0.364 nan 8.240 nan 0.000 0.529 1309 D N 1.405 121.778 120.400 -0.044 0.000 2.890 1309 D HA 0.256 4.879 4.640 -0.029 0.000 0.233 1309 D C 1.212 177.466 176.300 -0.077 0.000 1.306 1309 D CA -0.971 53.005 54.000 -0.040 0.000 0.929 1309 D CB 1.408 42.203 40.800 -0.007 0.000 1.512 1309 D HN 0.036 nan 8.370 nan 0.000 0.568 1310 I N 1.738 122.225 120.570 -0.138 0.000 2.756 1310 I HA -0.048 4.105 4.170 -0.029 0.000 0.262 1310 I C 0.191 176.161 176.117 -0.245 0.000 1.225 1310 I CA 1.355 62.526 61.300 -0.214 0.000 1.472 1310 I CB -0.889 36.935 38.000 -0.293 0.000 1.094 1310 I HN 0.394 nan 8.210 nan 0.000 0.454 1311 H N 1.620 120.718 119.070 0.046 0.000 2.487 1311 H HA 0.343 4.882 4.556 -0.030 0.000 0.290 1311 H C 0.395 175.706 175.328 -0.028 0.000 1.081 1311 H CA -0.314 55.770 56.048 0.059 0.000 1.116 1311 H CB 0.028 29.840 29.762 0.084 0.000 1.560 1311 H HN 0.550 nan 8.280 nan 0.000 0.548 1312 Q N 1.566 121.371 119.800 0.007 0.000 2.361 1312 Q HA 0.080 4.403 4.340 -0.029 0.000 0.276 1312 Q C -0.104 175.855 176.000 -0.069 0.000 1.022 1312 Q CA 0.018 55.804 55.803 -0.028 0.000 0.898 1312 Q CB 0.815 29.524 28.738 -0.049 0.000 1.246 1312 Q HN 0.339 nan 8.270 nan 0.000 0.410 1313 R N 1.129 121.596 120.500 -0.055 0.000 2.573 1313 R HA 0.754 5.077 4.340 -0.029 0.000 0.272 1313 R C -1.096 175.161 176.300 -0.071 0.000 1.009 1313 R CA -0.384 55.670 56.100 -0.077 0.000 1.059 1313 R CB 1.587 31.849 30.300 -0.063 0.000 1.112 1313 R HN 0.659 nan 8.270 nan 0.000 0.517 1314 A N 2.232 125.006 122.820 -0.078 0.000 2.547 1314 A HA 0.543 4.846 4.320 -0.029 0.000 0.297 1314 A C -2.715 174.844 177.584 -0.041 0.000 1.056 1314 A CA -1.774 50.230 52.037 -0.055 0.000 0.688 1314 A CB 1.669 20.639 19.000 -0.050 0.000 1.282 1314 A HN 0.377 nan 8.150 nan 0.000 0.400 1315 P HA 0.480 nan 4.420 nan 0.000 0.269 1315 P C -0.660 176.641 177.300 0.003 0.000 1.215 1315 P CA 0.181 63.279 63.100 -0.003 0.000 0.780 1315 P CB 0.626 32.306 31.700 -0.033 0.000 0.898 1316 I N 1.751 122.346 120.570 0.040 0.000 2.680 1316 I HA 0.419 4.572 4.170 -0.029 0.000 0.291 1316 I C -1.745 174.400 176.117 0.047 0.000 1.244 1316 I CA -0.885 60.446 61.300 0.052 0.000 1.042 1316 I CB 1.376 39.441 38.000 0.108 0.000 1.277 1316 I HN 0.046 nan 8.210 nan 0.000 0.423 1317 I N 8.324 128.909 120.570 0.025 0.000 2.439 1317 I HA 0.506 4.659 4.170 -0.029 0.000 0.285 1317 I C -0.942 175.210 176.117 0.058 0.000 1.021 1317 I CA -0.254 61.052 61.300 0.009 0.000 1.091 1317 I CB 1.659 39.626 38.000 -0.054 0.000 1.242 1317 I HN 0.423 nan 8.210 nan 0.000 0.439 1318 L N 4.004 125.305 121.223 0.131 0.000 2.403 1318 L HA 1.180 5.503 4.340 -0.029 0.000 0.253 1318 L C 0.161 177.113 176.870 0.135 0.000 1.045 1318 L CA -0.398 54.518 54.840 0.126 0.000 0.845 1318 L CB 1.548 43.696 42.059 0.149 0.000 1.447 1318 L HN 0.767 nan 8.230 nan 0.000 0.411 1319 G N -0.769 108.090 108.800 0.098 0.000 2.236 1319 G HA2 0.070 4.013 3.960 -0.029 0.000 0.231 1319 G HA3 0.070 4.013 3.960 -0.029 0.000 0.231 1319 G C -0.999 173.947 174.900 0.075 0.000 1.334 1319 G CA -0.410 44.748 45.100 0.096 0.000 1.137 1319 G HN 0.849 nan 8.290 nan 0.000 0.482 1320 S N 3.228 118.980 115.700 0.088 0.000 2.546 1320 S HA 0.320 4.772 4.470 -0.029 0.000 0.290 1320 S C -0.732 173.912 174.600 0.072 0.000 1.290 1320 S CA 0.216 58.462 58.200 0.076 0.000 1.069 1320 S CB 1.509 64.764 63.200 0.093 0.000 0.846 1320 S HN 0.536 nan 8.310 nan 0.000 0.495 1321 P HA -0.141 nan 4.420 nan 0.000 0.216 1321 P C 0.872 178.205 177.300 0.055 0.000 1.150 1321 P CA 1.187 64.314 63.100 0.044 0.000 0.837 1321 P CB 0.203 31.922 31.700 0.032 0.000 0.786 1322 E N -0.502 119.739 120.200 0.068 0.000 2.208 1322 E HA -0.126 4.207 4.350 -0.029 0.000 0.193 1322 E C 1.660 178.327 176.600 0.110 0.000 0.988 1322 E CA 0.692 57.140 56.400 0.080 0.000 0.828 1322 E CB -0.262 29.487 29.700 0.082 0.000 0.763 1322 E HN 0.299 nan 8.360 nan 0.000 0.478 1323 D N 0.319 120.804 120.400 0.141 0.000 2.103 1323 D HA -0.100 4.523 4.640 -0.029 0.000 0.199 1323 D C 2.120 178.474 176.300 0.090 0.000 0.978 1323 D CA 0.813 54.931 54.000 0.196 0.000 0.829 1323 D CB -0.060 40.905 40.800 0.276 0.000 0.981 1323 D HN 0.015 nan 8.370 nan 0.000 0.464 1324 V N 1.245 121.189 119.914 0.051 0.000 2.407 1324 V HA -0.195 3.908 4.120 -0.029 0.000 0.248 1324 V C 2.476 178.560 176.094 -0.017 0.000 1.055 1324 V CA 1.700 63.991 62.300 -0.015 0.000 1.049 1324 V CB -0.700 31.129 31.823 0.010 0.000 0.662 1324 V HN 0.201 nan 8.190 nan 0.000 0.455 1325 T N -0.740 113.826 114.554 0.020 0.000 2.867 1325 T HA -0.198 4.134 4.350 -0.029 0.000 0.268 1325 T C 1.856 176.576 174.700 0.032 0.000 1.057 1325 T CA 1.560 63.675 62.100 0.025 0.000 1.136 1325 T CB -0.136 68.752 68.868 0.034 0.000 0.874 1325 T HN 0.628 nan 8.240 nan 0.000 0.466 1326 E N 0.399 120.630 120.200 0.051 0.000 2.077 1326 E HA -0.138 4.195 4.350 -0.029 0.000 0.193 1326 E C 2.115 178.744 176.600 0.049 0.000 0.989 1326 E CA 0.847 57.298 56.400 0.085 0.000 0.800 1326 E CB -0.130 29.675 29.700 0.175 0.000 0.746 1326 E HN 0.245 nan 8.360 nan 0.000 0.452 1327 L N 0.963 122.122 121.223 -0.107 0.000 2.093 1327 L HA -0.105 4.217 4.340 -0.029 0.000 0.208 1327 L C 2.121 178.993 176.870 0.003 0.000 1.085 1327 L CA 1.401 56.097 54.840 -0.240 0.000 0.755 1327 L CB -0.485 41.213 42.059 -0.602 0.000 0.904 1327 L HN 0.230 nan 8.230 nan 0.000 0.435 1328 L N -0.763 120.482 121.223 0.036 0.000 2.083 1328 L HA -0.226 4.097 4.340 -0.029 0.000 0.209 1328 L C 2.456 179.391 176.870 0.109 0.000 1.083 1328 L CA 1.335 56.235 54.840 0.100 0.000 0.752 1328 L CB -0.392 41.690 42.059 0.039 0.000 0.899 1328 L HN 0.349 nan 8.230 nan 0.000 0.433 1329 E N -0.132 120.110 120.200 0.071 0.000 2.110 1329 E HA -0.221 4.112 4.350 -0.029 0.000 0.193 1329 E C 2.129 178.777 176.600 0.080 0.000 0.988 1329 E CA 0.959 57.398 56.400 0.066 0.000 0.804 1329 E CB 0.083 29.812 29.700 0.050 0.000 0.745 1329 E HN 0.343 nan 8.360 nan 0.000 0.458 1330 I N 0.087 120.703 120.570 0.077 0.000 2.315 1330 I HA -0.220 3.933 4.170 -0.029 0.000 0.248 1330 I C 1.901 178.086 176.117 0.114 0.000 1.117 1330 I CA 1.400 62.753 61.300 0.088 0.000 1.404 1330 I CB -1.099 36.915 38.000 0.023 0.000 1.071 1330 I HN 0.146 nan 8.210 nan 0.000 0.419 1331 Y N 1.620 121.951 120.300 0.051 0.000 2.181 1331 Y HA -0.229 4.304 4.550 -0.029 0.000 0.288 1331 Y C 2.821 178.765 175.900 0.073 0.000 1.146 1331 Y CA 1.551 59.677 58.100 0.043 0.000 1.164 1331 Y CB -0.495 37.956 38.460 -0.015 0.000 0.982 1331 Y HN 0.268 nan 8.280 nan 0.000 0.515 1332 Q N 0.021 119.944 119.800 0.205 0.000 2.084 1332 Q HA -0.255 4.067 4.340 -0.029 0.000 0.202 1332 Q C 2.215 178.266 176.000 0.085 0.000 0.978 1332 Q CA 1.828 57.702 55.803 0.119 0.000 0.844 1332 Q CB -0.249 28.535 28.738 0.077 0.000 0.898 1332 Q HN 0.397 nan 8.270 nan 0.000 0.426 1333 K N 0.152 120.593 120.400 0.069 0.000 2.147 1333 K HA -0.185 4.118 4.320 -0.029 0.000 0.205 1333 K C 1.535 178.084 176.600 -0.085 0.000 1.049 1333 K CA 1.248 57.523 56.287 -0.019 0.000 0.936 1333 K CB 0.041 32.513 32.500 -0.048 0.000 0.722 1333 K HN 0.355 nan 8.250 nan 0.000 0.446 1334 H N -0.360 118.712 119.070 0.004 0.000 2.548 1334 H HA 0.182 4.721 4.556 -0.029 0.000 0.265 1334 H C 0.756 176.102 175.328 0.029 0.000 0.969 1334 H CA 0.286 56.334 56.048 -0.000 0.000 1.155 1334 H CB 0.348 30.088 29.762 -0.037 0.000 1.394 1334 H HN 0.283 nan 8.280 nan 0.000 0.570 1335 A N 0.000 122.901 122.820 0.136 0.000 2.254 1335 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 1335 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1335 A CB 0.000 19.053 19.000 0.088 0.000 0.831 1335 A HN 0.000 nan 8.150 nan 0.000 0.486