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 1k3f_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.335 176.300 0.059 0.000 1.140 1001 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1001 M CB 0.000 32.630 32.600 0.050 0.000 1.302 1002 S N -1.278 114.476 115.700 0.090 0.000 4.299 1002 S HA 0.680 5.149 4.470 -0.001 0.000 0.254 1002 S C -1.747 172.976 174.600 0.205 0.000 1.106 1002 S CA 0.964 59.299 58.200 0.225 0.000 1.552 1002 S CB -0.549 62.903 63.200 0.419 0.000 1.681 1002 S HN 2.098 nan 8.310 nan 0.000 0.314 1003 K N 0.079 120.624 120.400 0.243 0.000 2.736 1003 K HA 0.625 4.944 4.320 -0.001 0.000 0.290 1003 K C 0.551 177.297 176.600 0.243 0.000 1.033 1003 K CA 0.406 56.868 56.287 0.292 0.000 0.852 1003 K CB -0.228 32.603 32.500 0.552 0.000 1.494 1003 K HN 1.272 nan 8.250 nan 0.000 0.378 1004 S N -0.811 115.033 115.700 0.239 0.000 2.440 1004 S HA -0.056 4.413 4.470 -0.001 0.000 0.238 1004 S C 0.284 174.945 174.600 0.101 0.000 1.010 1004 S CA 1.877 60.169 58.200 0.153 0.000 0.972 1004 S CB -0.084 63.202 63.200 0.144 0.000 0.774 1004 S HN 0.702 nan 8.310 nan 0.000 0.501 1005 D N -0.115 120.347 120.400 0.103 0.000 2.443 1005 D HA 0.583 5.222 4.640 -0.001 0.000 0.281 1005 D C 0.259 176.044 176.300 -0.857 0.000 1.210 1005 D CA -0.274 53.572 54.000 -0.255 0.000 0.875 1005 D CB 1.343 42.089 40.800 -0.091 0.000 1.125 1005 D HN -0.035 nan 8.370 nan 0.000 0.503 1006 V N 0.195 119.847 119.914 -0.437 0.000 0.421 1006 V HA -0.374 3.745 4.120 -0.001 0.000 0.092 1006 V C 0.745 176.677 176.094 -0.270 0.000 2.633 1006 V CA 1.395 63.466 62.300 -0.381 0.000 3.758 1006 V CB -1.805 29.780 31.823 -0.397 0.000 1.024 1006 V HN 0.514 nan 8.190 nan 0.000 1.077 1007 F N 1.851 121.830 119.950 0.049 0.000 2.623 1007 F HA 0.446 4.972 4.527 -0.001 0.000 0.381 1007 F C 0.369 176.246 175.800 0.128 0.000 1.081 1007 F CA 1.640 59.678 58.000 0.062 0.000 1.293 1007 F CB -0.241 38.781 39.000 0.036 0.000 1.006 1007 F HN 0.538 nan 8.300 nan 0.000 0.578 1008 H N 1.103 120.254 119.070 0.135 0.000 3.014 1008 H HA 0.396 4.951 4.556 -0.001 0.000 0.337 1008 H C -0.948 174.376 175.328 -0.007 0.000 1.320 1008 H CA -1.220 54.862 56.048 0.058 0.000 1.128 1008 H CB 0.905 30.689 29.762 0.037 0.000 1.862 1008 H HN 0.577 nan 8.280 nan 0.000 0.536 1009 L N 3.288 124.035 121.223 -0.794 0.000 3.049 1009 L HA -0.002 4.337 4.340 -0.001 0.000 0.302 1009 L C 0.895 177.557 176.870 -0.346 0.000 0.961 1009 L CA 1.633 56.094 54.840 -0.632 0.000 1.022 1009 L CB -1.444 40.368 42.059 -0.411 0.000 1.553 1009 L HN 0.888 nan 8.230 nan 0.000 0.439 1010 G N 2.292 110.917 108.800 -0.290 0.000 2.623 1010 G HA2 0.481 4.441 3.960 -0.001 0.000 0.085 1010 G HA3 0.481 4.441 3.960 -0.001 0.000 0.085 1010 G C -0.932 173.958 174.900 -0.017 0.000 1.116 1010 G CA 0.049 45.088 45.100 -0.102 0.000 1.200 1010 G HN 0.384 nan 8.290 nan 0.000 0.556 1011 L N -2.937 118.288 121.223 0.003 0.000 3.372 1011 L HA 0.940 5.279 4.340 -0.001 0.000 0.223 1011 L C -0.099 176.781 176.870 0.017 0.000 1.487 1011 L CA 0.301 55.152 54.840 0.019 0.000 1.630 1011 L CB 0.685 42.759 42.059 0.024 0.000 1.669 1011 L HN 1.236 nan 8.230 nan 0.000 0.524 1012 T N -1.416 113.146 114.554 0.013 0.000 2.889 1012 T HA 0.372 4.721 4.350 -0.001 0.000 0.315 1012 T C 0.085 174.791 174.700 0.010 0.000 1.291 1012 T CA 0.061 62.170 62.100 0.015 0.000 1.028 1012 T CB 1.647 70.521 68.868 0.010 0.000 1.235 1012 T HN 0.944 nan 8.240 nan 0.000 0.491 1013 K N 2.566 122.974 120.400 0.013 0.000 2.152 1013 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 1013 K C 1.328 177.930 176.600 0.003 0.000 1.048 1013 K CA 2.191 58.483 56.287 0.008 0.000 0.933 1013 K CB -0.516 31.991 32.500 0.010 0.000 0.721 1013 K HN 0.627 nan 8.250 nan 0.000 0.447 1014 N N 1.832 120.534 118.700 0.004 0.000 2.417 1014 N HA -0.149 4.590 4.740 -0.001 0.000 0.187 1014 N C 0.042 175.549 175.510 -0.004 0.000 1.027 1014 N CA 1.439 54.489 53.050 -0.001 0.000 0.891 1014 N CB -0.030 38.456 38.487 -0.002 0.000 0.956 1014 N HN 0.545 nan 8.380 nan 0.000 0.442 1015 D N -1.068 119.330 120.400 -0.004 0.000 2.760 1015 D HA 0.013 4.652 4.640 -0.001 0.000 0.314 1015 D C 0.587 176.884 176.300 -0.005 0.000 1.464 1015 D CA -0.177 53.819 54.000 -0.007 0.000 0.797 1015 D CB -0.009 40.783 40.800 -0.013 0.000 1.149 1015 D HN 0.052 nan 8.370 nan 0.000 0.455 1016 L N 0.219 121.440 121.223 -0.003 0.000 2.500 1016 L HA 0.175 4.515 4.340 -0.001 0.000 0.219 1016 L C 1.248 178.115 176.870 -0.005 0.000 1.057 1016 L CA 1.437 56.276 54.840 -0.003 0.000 0.854 1016 L CB -0.348 41.708 42.059 -0.005 0.000 1.078 1016 L HN 0.184 nan 8.230 nan 0.000 0.480 1017 Q N -0.578 119.220 119.800 -0.005 0.000 1.692 1017 Q HA -0.252 4.088 4.340 -0.001 0.000 0.332 1017 Q C 0.647 176.642 176.000 -0.008 0.000 0.767 1017 Q CA 1.410 57.210 55.803 -0.005 0.000 0.934 1017 Q CB -1.737 27.000 28.738 -0.003 0.000 2.756 1017 Q HN 0.538 nan 8.270 nan 0.000 0.655 1018 G N 0.659 109.453 108.800 -0.010 0.000 2.444 1018 G HA2 0.513 4.472 3.960 -0.001 0.000 0.303 1018 G HA3 0.513 4.472 3.960 -0.001 0.000 0.303 1018 G C 0.055 174.939 174.900 -0.026 0.000 1.032 1018 G CA 0.543 45.633 45.100 -0.016 0.000 1.137 1018 G HN 0.656 nan 8.290 nan 0.000 0.430 1019 A N 3.153 125.955 122.820 -0.031 0.000 2.791 1019 A HA 0.713 5.032 4.320 -0.001 0.000 0.212 1019 A C 1.707 179.249 177.584 -0.070 0.000 1.976 1019 A CA 1.272 53.278 52.037 -0.051 0.000 0.920 1019 A CB -0.361 18.612 19.000 -0.045 0.000 1.800 1019 A HN 1.370 nan 8.150 nan 0.000 0.773 1020 T N -2.454 112.042 114.554 -0.096 0.000 13.606 1020 T HA -0.184 4.165 4.350 -0.001 0.000 0.416 1020 T C 0.118 174.704 174.700 -0.190 0.000 1.465 1020 T CA 1.248 63.280 62.100 -0.113 0.000 2.387 1020 T CB -1.513 67.311 68.868 -0.073 0.000 2.752 1020 T HN 0.676 nan 8.240 nan 0.000 0.466 1021 L N 1.803 122.924 121.223 -0.170 0.000 2.344 1021 L HA 0.737 5.076 4.340 -0.001 0.000 0.272 1021 L C -0.297 176.425 176.870 -0.246 0.000 1.035 1021 L CA 0.248 54.962 54.840 -0.210 0.000 0.807 1021 L CB 1.552 43.540 42.059 -0.118 0.000 1.237 1021 L HN 0.726 nan 8.230 nan 0.000 0.442 1022 A N 3.671 126.314 122.820 -0.295 0.000 2.517 1022 A HA 0.734 5.053 4.320 -0.001 0.000 0.297 1022 A C -1.641 175.907 177.584 -0.061 0.000 1.050 1022 A CA -0.405 51.511 52.037 -0.201 0.000 0.694 1022 A CB 1.130 19.930 19.000 -0.333 0.000 1.277 1022 A HN 0.401 nan 8.150 nan 0.000 0.400 1023 I N 2.278 122.855 120.570 0.012 0.000 2.359 1023 I HA 0.404 4.573 4.170 -0.001 0.000 0.284 1023 I C 0.025 176.196 176.117 0.091 0.000 1.018 1023 I CA -0.529 60.801 61.300 0.050 0.000 1.173 1023 I CB 1.754 39.769 38.000 0.024 0.000 1.326 1023 I HN 0.502 nan 8.210 nan 0.000 0.462 1024 V N 6.947 126.942 119.914 0.134 0.000 2.257 1024 V HA 0.665 4.784 4.120 -0.001 0.000 0.269 1024 V C -2.473 173.690 176.094 0.114 0.000 1.040 1024 V CA -1.480 60.907 62.300 0.145 0.000 0.813 1024 V CB 0.459 32.405 31.823 0.206 0.000 1.065 1024 V HN 0.465 nan 8.190 nan 0.000 0.457 1025 P HA 0.395 nan 4.420 nan 0.000 0.302 1025 P C 0.833 178.194 177.300 0.101 0.000 1.307 1025 P CA 0.270 63.422 63.100 0.086 0.000 0.754 1025 P CB 1.709 33.449 31.700 0.067 0.000 1.298 1026 G N -0.657 108.199 108.800 0.093 0.000 2.658 1026 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.217 1026 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.217 1026 G C 0.350 175.306 174.900 0.093 0.000 1.319 1026 G CA 0.275 45.434 45.100 0.098 0.000 0.885 1026 G HN 0.443 nan 8.290 nan 0.000 0.553 1027 D N 1.039 121.482 120.400 0.072 0.000 2.341 1027 D HA 0.040 4.679 4.640 -0.001 0.000 0.233 1027 D C -1.125 175.221 176.300 0.078 0.000 1.270 1027 D CA -0.339 53.698 54.000 0.061 0.000 0.883 1027 D CB 1.209 42.035 40.800 0.043 0.000 1.207 1027 D HN 0.094 nan 8.370 nan 0.000 0.471 1028 P HA 0.057 nan 4.420 nan 0.000 0.252 1028 P C 0.407 177.763 177.300 0.094 0.000 1.211 1028 P CA 0.373 63.535 63.100 0.104 0.000 0.824 1028 P CB 0.739 32.490 31.700 0.085 0.000 1.077 1029 D N 0.533 120.967 120.400 0.056 0.000 2.137 1029 D HA -0.026 4.613 4.640 -0.001 0.000 0.202 1029 D C 2.148 178.446 176.300 -0.003 0.000 0.970 1029 D CA 0.782 54.801 54.000 0.033 0.000 0.837 1029 D CB -0.054 40.759 40.800 0.022 0.000 0.981 1029 D HN 0.133 nan 8.370 nan 0.000 0.475 1030 R N 0.775 121.278 120.500 0.005 0.000 2.091 1030 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 1030 R C 2.461 178.721 176.300 -0.066 0.000 1.136 1030 R CA 0.767 56.856 56.100 -0.019 0.000 0.959 1030 R CB -0.547 29.761 30.300 0.012 0.000 0.856 1030 R HN 0.072 nan 8.270 nan 0.000 0.437 1031 V N 2.107 122.001 119.914 -0.033 0.000 2.222 1031 V HA -0.375 3.744 4.120 -0.001 0.000 0.252 1031 V C 2.449 178.310 176.094 -0.388 0.000 1.060 1031 V CA 2.523 64.774 62.300 -0.083 0.000 1.027 1031 V CB -1.031 30.855 31.823 0.105 0.000 0.644 1031 V HN 0.549 nan 8.190 nan 0.000 0.448 1032 E N 0.879 120.719 120.200 -0.599 0.000 2.097 1032 E HA -0.314 4.035 4.350 -0.001 0.000 0.196 1032 E C 2.277 178.497 176.600 -0.632 0.000 1.000 1032 E CA 1.788 57.518 56.400 -1.118 0.000 0.804 1032 E CB -0.474 28.823 29.700 -0.671 0.000 0.740 1032 E HN 0.564 nan 8.360 nan 0.000 0.454 1033 K N 1.393 121.595 120.400 -0.330 0.000 2.002 1033 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 1033 K C 2.172 178.663 176.600 -0.183 0.000 1.048 1033 K CA 1.747 57.912 56.287 -0.204 0.000 0.930 1033 K CB -0.244 32.189 32.500 -0.113 0.000 0.714 1033 K HN 0.310 nan 8.250 nan 0.000 0.438 1034 I N 1.143 121.615 120.570 -0.164 0.000 2.315 1034 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 1034 I C 2.543 178.568 176.117 -0.154 0.000 1.117 1034 I CA 1.042 62.272 61.300 -0.117 0.000 1.404 1034 I CB -0.404 37.553 38.000 -0.072 0.000 1.071 1034 I HN 0.157 nan 8.210 nan 0.000 0.419 1035 A N 1.024 123.690 122.820 -0.256 0.000 2.024 1035 A HA -0.043 4.276 4.320 -0.001 0.000 0.220 1035 A C 1.920 179.368 177.584 -0.227 0.000 1.164 1035 A CA 1.432 53.308 52.037 -0.269 0.000 0.643 1035 A CB -0.665 18.023 19.000 -0.521 0.000 0.806 1035 A HN 0.397 nan 8.150 nan 0.000 0.451 1036 A N -0.679 121.986 122.820 -0.258 0.000 3.077 1036 A HA 0.582 4.901 4.320 -0.001 0.000 0.255 1036 A C 0.584 178.109 177.584 -0.099 0.000 1.728 1036 A CA 0.102 52.039 52.037 -0.167 0.000 1.383 1036 A CB -0.716 18.180 19.000 -0.173 0.000 1.097 1036 A HN 0.537 nan 8.150 nan 0.000 0.634 1037 L N -1.737 119.441 121.223 -0.076 0.000 5.022 1037 L HA 0.106 4.445 4.340 -0.001 0.000 0.506 1037 L C 1.106 177.955 176.870 -0.035 0.000 0.878 1037 L CA -0.001 54.809 54.840 -0.050 0.000 1.998 1037 L CB -0.349 41.678 42.059 -0.053 0.000 1.806 1037 L HN 0.551 nan 8.230 nan 0.000 0.606 1038 M N -0.320 119.262 119.600 -0.031 0.000 2.313 1038 M HA 0.289 4.768 4.480 -0.001 0.000 0.212 1038 M C -0.759 175.541 176.300 -0.000 0.000 1.217 1038 M CA 0.796 56.089 55.300 -0.012 0.000 1.875 1038 M CB 0.612 33.211 32.600 -0.002 0.000 1.110 1038 M HN -0.114 nan 8.290 nan 0.000 0.905 1039 D N 0.523 120.932 120.400 0.015 0.000 2.891 1039 D HA 0.179 4.818 4.640 -0.001 0.000 0.224 1039 D C -1.223 175.100 176.300 0.038 0.000 1.321 1039 D CA -0.301 53.712 54.000 0.021 0.000 0.929 1039 D CB 1.729 42.536 40.800 0.012 0.000 1.551 1039 D HN 0.446 nan 8.370 nan 0.000 0.574 1040 K N 1.397 121.824 120.400 0.046 0.000 3.244 1040 K HA -0.113 4.206 4.320 -0.001 0.000 0.270 1040 K C -2.393 174.268 176.600 0.101 0.000 1.016 1040 K CA 0.011 56.335 56.287 0.061 0.000 0.754 1040 K CB -0.606 31.919 32.500 0.042 0.000 1.326 1040 K HN 0.286 nan 8.250 nan 0.000 0.465 1041 P HA 0.045 nan 4.420 nan 0.000 0.271 1041 P C -0.206 177.356 177.300 0.437 0.000 1.380 1041 P CA -0.018 63.245 63.100 0.271 0.000 0.992 1041 P CB 1.031 32.841 31.700 0.182 0.000 1.230 1042 V N 3.996 124.084 119.914 0.290 0.000 2.612 1042 V HA 0.345 4.464 4.120 -0.001 0.000 0.301 1042 V C 0.212 176.089 176.094 -0.361 0.000 1.046 1042 V CA -1.063 61.255 62.300 0.029 0.000 0.946 1042 V CB 1.729 33.531 31.823 -0.036 0.000 1.003 1042 V HN 0.393 nan 8.190 nan 0.000 0.459 1043 K N 3.577 123.377 120.400 -1.001 0.000 2.270 1043 K HA 0.311 4.630 4.320 -0.001 0.000 0.276 1043 K C -0.205 176.009 176.600 -0.645 0.000 1.023 1043 K CA -0.368 55.010 56.287 -1.515 0.000 0.955 1043 K CB 1.329 33.001 32.500 -1.380 0.000 0.975 1043 K HN 0.701 nan 8.250 nan 0.000 0.471 1044 L N 2.585 123.514 121.223 -0.489 0.000 2.653 1044 L HA 0.405 4.744 4.340 -0.001 0.000 0.230 1044 L C -0.313 176.469 176.870 -0.146 0.000 1.055 1044 L CA 0.734 55.442 54.840 -0.220 0.000 0.880 1044 L CB 0.780 42.776 42.059 -0.106 0.000 1.195 1044 L HN 0.846 nan 8.230 nan 0.000 0.492 1045 A N -2.182 120.554 122.820 -0.141 0.000 2.456 1045 A HA 0.721 5.040 4.320 -0.001 0.000 0.294 1045 A C -1.164 176.391 177.584 -0.047 0.000 1.057 1045 A CA 0.004 52.003 52.037 -0.063 0.000 0.623 1045 A CB 0.777 19.818 19.000 0.068 0.000 1.338 1045 A HN -0.195 nan 8.150 nan 0.000 0.464 1046 S N -0.593 115.038 115.700 -0.115 0.000 2.581 1046 S HA 0.576 5.045 4.470 -0.001 0.000 0.306 1046 S C -1.267 173.107 174.600 -0.378 0.000 1.080 1046 S CA -0.538 57.604 58.200 -0.096 0.000 0.925 1046 S CB 0.287 63.452 63.200 -0.057 0.000 1.128 1046 S HN 0.852 nan 8.310 nan 0.000 0.451 1047 H N 1.541 120.646 119.070 0.058 0.000 3.971 1047 H HA 0.522 5.077 4.556 -0.001 0.000 0.370 1047 H C 0.920 176.191 175.328 -0.095 0.000 1.647 1047 H CA -0.637 55.410 56.048 -0.001 0.000 1.211 1047 H CB 0.167 29.954 29.762 0.041 0.000 1.343 1047 H HN 0.634 nan 8.280 nan 0.000 0.748 1048 R N 2.114 122.569 120.500 -0.075 0.000 2.842 1048 R HA -0.015 4.324 4.340 -0.001 0.000 0.260 1048 R C 0.222 176.255 176.300 -0.445 0.000 1.495 1048 R CA 0.572 56.518 56.100 -0.258 0.000 1.024 1048 R CB -2.141 27.979 30.300 -0.299 0.000 1.147 1048 R HN 0.636 nan 8.270 nan 0.000 0.553 1049 E N -0.832 119.258 120.200 -0.182 0.000 3.799 1049 E HA -0.236 4.113 4.350 -0.001 0.000 0.320 1049 E C -0.605 176.066 176.600 0.118 0.000 0.760 1049 E CA 1.885 58.244 56.400 -0.068 0.000 1.153 1049 E CB -2.455 27.192 29.700 -0.090 0.000 1.589 1049 E HN 0.832 nan 8.360 nan 0.000 0.448 1050 F N 1.829 121.843 119.950 0.107 0.000 2.626 1050 F HA 0.191 4.717 4.527 -0.001 0.000 0.353 1050 F C 0.984 176.869 175.800 0.141 0.000 1.230 1050 F CA -0.285 57.788 58.000 0.123 0.000 1.298 1050 F CB 0.410 39.480 39.000 0.117 0.000 1.670 1050 F HN -0.311 nan 8.300 nan 0.000 0.633 1051 T N 0.841 115.577 114.554 0.304 0.000 2.909 1051 T HA 0.427 4.776 4.350 -0.001 0.000 0.286 1051 T C 0.076 174.936 174.700 0.265 0.000 1.002 1051 T CA -0.275 61.971 62.100 0.244 0.000 1.074 1051 T CB 1.576 70.599 68.868 0.260 0.000 0.984 1051 T HN 0.233 nan 8.240 nan 0.000 0.495 1052 T N 2.237 116.921 114.554 0.218 0.000 3.071 1052 T HA 0.414 4.763 4.350 -0.001 0.000 0.311 1052 T C -1.517 173.279 174.700 0.160 0.000 1.042 1052 T CA -0.668 61.558 62.100 0.211 0.000 1.028 1052 T CB 0.716 69.655 68.868 0.119 0.000 1.068 1052 T HN 0.490 nan 8.240 nan 0.000 0.451 1053 W N 1.784 123.102 121.300 0.030 0.000 2.632 1053 W HA 0.583 5.242 4.660 -0.002 0.000 0.328 1053 W C 0.760 177.285 176.519 0.010 0.000 1.044 1053 W CA -1.098 56.258 57.345 0.018 0.000 1.225 1053 W CB 1.435 30.905 29.460 0.017 0.000 1.396 1053 W HN 0.488 nan 8.180 nan 0.000 0.499 1054 R N 2.567 123.183 120.500 0.194 0.000 3.311 1054 R HA 0.542 4.881 4.340 -0.001 0.000 0.332 1054 R C 0.381 176.748 176.300 0.112 0.000 1.317 1054 R CA -0.248 55.919 56.100 0.112 0.000 1.192 1054 R CB -0.491 29.839 30.300 0.049 0.000 1.454 1054 R HN 0.561 nan 8.270 nan 0.000 0.605 1055 A N 0.857 123.768 122.820 0.152 0.000 2.504 1055 A HA -0.018 4.302 4.320 -0.001 0.000 0.242 1055 A C -0.121 177.497 177.584 0.056 0.000 1.100 1055 A CA 0.307 52.410 52.037 0.110 0.000 0.786 1055 A CB 0.301 19.356 19.000 0.092 0.000 1.050 1055 A HN 0.638 nan 8.150 nan 0.000 0.512 1056 E N -1.445 118.779 120.200 0.041 0.000 2.277 1056 E HA 0.635 4.985 4.350 -0.001 0.000 0.266 1056 E C -1.868 174.738 176.600 0.010 0.000 0.901 1056 E CA -0.688 55.724 56.400 0.021 0.000 0.782 1056 E CB 1.629 31.341 29.700 0.020 0.000 1.228 1056 E HN 0.450 nan 8.360 nan 0.000 0.424 1057 L N 3.273 124.497 121.223 0.002 0.000 2.611 1057 L HA 0.305 4.644 4.340 -0.001 0.000 0.263 1057 L C -1.456 175.410 176.870 -0.007 0.000 0.969 1057 L CA 0.045 54.882 54.840 -0.005 0.000 0.894 1057 L CB 1.174 43.227 42.059 -0.010 0.000 1.229 1057 L HN 0.675 nan 8.230 nan 0.000 0.416 1058 D N 3.640 124.037 120.400 -0.006 0.000 3.059 1058 D HA -0.117 4.523 4.640 -0.001 0.000 0.220 1058 D C 1.094 177.391 176.300 -0.006 0.000 1.169 1058 D CA 2.097 56.093 54.000 -0.007 0.000 0.902 1058 D CB -1.181 39.613 40.800 -0.010 0.000 1.116 1058 D HN 1.310 nan 8.370 nan 0.000 0.417 1059 G N -2.026 106.772 108.800 -0.004 0.000 2.316 1059 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.203 1059 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.203 1059 G C 0.051 174.949 174.900 -0.004 0.000 0.999 1059 G CA -0.062 45.036 45.100 -0.003 0.000 0.649 1059 G HN 0.229 nan 8.290 nan 0.000 0.489 1060 K N 1.790 122.186 120.400 -0.006 0.000 2.159 1060 K HA 0.504 4.823 4.320 -0.001 0.000 0.266 1060 K C -2.764 173.833 176.600 -0.006 0.000 0.975 1060 K CA -2.192 54.090 56.287 -0.009 0.000 0.865 1060 K CB 2.336 34.827 32.500 -0.015 0.000 1.087 1060 K HN 0.163 nan 8.250 nan 0.000 0.446 1061 P HA 0.090 nan 4.420 nan 0.000 0.273 1061 P C -0.328 176.969 177.300 -0.005 0.000 1.428 1061 P CA -0.394 62.707 63.100 0.003 0.000 0.995 1061 P CB 0.182 31.883 31.700 0.002 0.000 1.286 1062 V N 5.731 125.644 119.914 -0.001 0.000 2.247 1062 V HA 0.130 4.249 4.120 -0.001 0.000 0.262 1062 V C 1.152 177.249 176.094 0.005 0.000 1.096 1062 V CA -1.186 61.107 62.300 -0.012 0.000 0.895 1062 V CB -0.177 31.637 31.823 -0.015 0.000 1.141 1062 V HN 0.440 nan 8.190 nan 0.000 0.478 1063 I N 4.739 125.308 120.570 -0.001 0.000 2.775 1063 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 1063 I C -0.150 175.987 176.117 0.033 0.000 1.203 1063 I CA 0.862 62.178 61.300 0.027 0.000 1.433 1063 I CB 0.665 38.668 38.000 0.005 0.000 1.354 1063 I HN 0.277 nan 8.210 nan 0.000 0.579 1064 V N 7.655 127.619 119.914 0.083 0.000 2.407 1064 V HA 0.429 4.548 4.120 -0.001 0.000 0.291 1064 V C 0.096 176.271 176.094 0.135 0.000 1.018 1064 V CA -0.449 61.902 62.300 0.085 0.000 0.842 1064 V CB 0.663 32.522 31.823 0.060 0.000 0.996 1064 V HN 1.102 nan 8.190 nan 0.000 0.426 1065 C N 3.492 122.867 119.300 0.125 0.000 3.017 1065 C HA 0.912 5.371 4.460 -0.001 0.000 0.380 1065 C C 0.293 175.380 174.990 0.162 0.000 1.583 1065 C CA -0.006 59.100 59.018 0.147 0.000 1.616 1065 C CB 2.355 30.159 27.740 0.107 0.000 2.145 1065 C HN 0.868 nan 8.230 nan 0.000 0.466 1066 S N -0.316 115.502 115.700 0.196 0.000 2.569 1066 S HA 0.501 4.971 4.470 -0.001 0.000 0.280 1066 S C 0.488 175.272 174.600 0.308 0.000 1.111 1066 S CA 0.159 58.499 58.200 0.233 0.000 0.887 1066 S CB 1.970 65.314 63.200 0.240 0.000 1.095 1066 S HN 0.929 nan 8.310 nan 0.000 0.476 1067 T N -0.799 113.915 114.554 0.266 0.000 3.042 1067 T HA 0.559 4.908 4.350 -0.001 0.000 0.245 1067 T C 1.087 175.994 174.700 0.346 0.000 1.029 1067 T CA 0.768 63.038 62.100 0.284 0.000 1.120 1067 T CB -0.449 68.511 68.868 0.153 0.000 0.917 1067 T HN 1.574 nan 8.240 nan 0.000 0.467 1068 G N 1.483 110.414 108.800 0.219 0.000 2.587 1068 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.212 1068 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.212 1068 G C -0.704 174.261 174.900 0.109 0.000 1.327 1068 G CA -0.438 44.740 45.100 0.129 0.000 0.898 1068 G HN 0.637 nan 8.290 nan 0.000 0.551 1069 I N 2.154 122.768 120.570 0.073 0.000 2.499 1069 I HA 0.535 4.704 4.170 -0.001 0.000 0.296 1069 I C 1.265 177.432 176.117 0.084 0.000 0.992 1069 I CA 0.458 61.803 61.300 0.074 0.000 1.297 1069 I CB 0.805 38.826 38.000 0.036 0.000 1.410 1069 I HN 2.170 nan 8.210 nan 0.000 0.507 1070 G N 3.474 112.332 108.800 0.097 0.000 2.856 1070 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.674 1070 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.674 1070 G C 0.715 175.671 174.900 0.092 0.000 1.519 1070 G CA -0.291 44.866 45.100 0.095 0.000 0.940 1070 G HN 1.030 nan 8.290 nan 0.000 0.564 1071 G N -0.003 108.850 108.800 0.089 0.000 2.432 1071 G HA2 0.098 4.057 3.960 -0.001 0.000 0.219 1071 G HA3 0.098 4.057 3.960 -0.001 0.000 0.219 1071 G C 0.075 175.024 174.900 0.081 0.000 1.135 1071 G CA 1.924 47.074 45.100 0.083 0.000 0.767 1071 G HN 0.683 nan 8.290 nan 0.000 0.550 1072 P HA 0.001 nan 4.420 nan 0.000 0.217 1072 P C 2.129 179.499 177.300 0.117 0.000 1.151 1072 P CA 1.389 64.528 63.100 0.066 0.000 0.828 1072 P CB 0.093 31.816 31.700 0.039 0.000 0.788 1073 S N -1.288 114.503 115.700 0.152 0.000 2.395 1073 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 1073 S C 1.840 176.604 174.600 0.273 0.000 1.027 1073 S CA 1.540 59.909 58.200 0.283 0.000 0.965 1073 S CB -1.394 61.950 63.200 0.240 0.000 0.812 1073 S HN 0.226 nan 8.310 nan 0.000 0.482 1074 T N 2.953 117.600 114.554 0.155 0.000 2.569 1074 T HA -0.112 4.238 4.350 -0.001 0.000 0.263 1074 T C 2.161 176.859 174.700 -0.003 0.000 1.074 1074 T CA 1.736 63.877 62.100 0.069 0.000 1.176 1074 T CB -0.785 68.100 68.868 0.029 0.000 0.863 1074 T HN 0.407 nan 8.240 nan 0.000 0.410 1075 S N 1.553 117.255 115.700 0.003 0.000 2.422 1075 S HA -0.187 4.282 4.470 -0.001 0.000 0.241 1075 S C 1.992 176.590 174.600 -0.003 0.000 1.076 1075 S CA 1.544 59.740 58.200 -0.007 0.000 1.066 1075 S CB -0.774 62.502 63.200 0.127 0.000 0.890 1075 S HN 0.466 nan 8.310 nan 0.000 0.465 1076 I N 1.373 121.961 120.570 0.030 0.000 2.188 1076 I HA -0.010 4.159 4.170 -0.001 0.000 0.237 1076 I C 1.873 177.917 176.117 -0.121 0.000 1.073 1076 I CA 0.955 62.267 61.300 0.020 0.000 1.359 1076 I CB -0.515 37.581 38.000 0.161 0.000 1.083 1076 I HN 0.223 nan 8.210 nan 0.000 0.412 1077 A N 0.652 123.294 122.820 -0.297 0.000 2.958 1077 A HA 0.391 4.710 4.320 -0.001 0.000 0.247 1077 A C 0.847 178.335 177.584 -0.160 0.000 1.679 1077 A CA 0.359 52.119 52.037 -0.462 0.000 1.345 1077 A CB -0.658 17.841 19.000 -0.836 0.000 1.013 1077 A HN 0.320 nan 8.150 nan 0.000 0.641 1078 V N -1.532 118.318 119.914 -0.106 0.000 3.887 1078 V HA -0.024 4.095 4.120 -0.001 0.000 0.171 1078 V C 1.800 177.859 176.094 -0.058 0.000 1.450 1078 V CA 0.763 62.983 62.300 -0.134 0.000 1.106 1078 V CB -0.403 31.211 31.823 -0.349 0.000 1.124 1078 V HN 0.647 nan 8.190 nan 0.000 0.576 1079 E N 0.858 121.013 120.200 -0.075 0.000 2.208 1079 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 1079 E C 1.828 178.445 176.600 0.027 0.000 0.988 1079 E CA 1.532 57.920 56.400 -0.020 0.000 0.828 1079 E CB 0.202 29.909 29.700 0.011 0.000 0.763 1079 E HN 0.713 nan 8.360 nan 0.000 0.478 1080 E N 0.255 120.464 120.200 0.016 0.000 2.170 1080 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 1080 E C 2.218 178.841 176.600 0.037 0.000 0.981 1080 E CA 0.321 56.736 56.400 0.025 0.000 0.830 1080 E CB 0.079 29.788 29.700 0.016 0.000 0.775 1080 E HN 0.333 nan 8.360 nan 0.000 0.470 1081 L N 0.965 122.221 121.223 0.055 0.000 2.046 1081 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 1081 L C 2.628 179.564 176.870 0.111 0.000 1.077 1081 L CA 1.025 55.918 54.840 0.088 0.000 0.747 1081 L CB -0.479 41.690 42.059 0.183 0.000 0.896 1081 L HN 0.142 nan 8.230 nan 0.000 0.432 1082 A N -0.398 122.532 122.820 0.183 0.000 1.908 1082 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 1082 A C 2.093 179.723 177.584 0.077 0.000 1.181 1082 A CA 1.613 53.747 52.037 0.163 0.000 0.627 1082 A CB -0.515 18.580 19.000 0.159 0.000 0.818 1082 A HN 0.522 nan 8.150 nan 0.000 0.445 1083 Q N -0.741 119.096 119.800 0.061 0.000 2.439 1083 Q HA 0.034 4.373 4.340 -0.001 0.000 0.211 1083 Q C 1.257 177.277 176.000 0.033 0.000 0.978 1083 Q CA 0.691 56.519 55.803 0.042 0.000 0.897 1083 Q CB -0.214 28.547 28.738 0.038 0.000 0.956 1083 Q HN 0.656 nan 8.270 nan 0.000 0.483 1084 L N -0.970 120.271 121.223 0.030 0.000 2.628 1084 L HA 0.208 4.548 4.340 -0.001 0.000 0.229 1084 L C 0.839 177.710 176.870 0.001 0.000 1.137 1084 L CA 0.214 55.063 54.840 0.016 0.000 0.909 1084 L CB 0.329 42.394 42.059 0.011 0.000 1.137 1084 L HN 0.354 nan 8.230 nan 0.000 0.470 1085 G N 0.965 109.767 108.800 0.004 0.000 2.130 1085 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 1085 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 1085 G C -0.164 174.707 174.900 -0.049 0.000 0.999 1085 G CA -0.480 44.613 45.100 -0.012 0.000 0.686 1085 G HN 0.159 nan 8.290 nan 0.000 0.515 1086 I N 1.120 121.644 120.570 -0.078 0.000 2.276 1086 I HA 0.545 4.715 4.170 -0.001 0.000 0.290 1086 I C 1.455 177.443 176.117 -0.216 0.000 1.109 1086 I CA 0.450 61.615 61.300 -0.225 0.000 1.229 1086 I CB 0.821 38.587 38.000 -0.390 0.000 1.452 1086 I HN 0.280 nan 8.210 nan 0.000 0.497 1087 R N 3.485 123.913 120.500 -0.119 0.000 2.391 1087 R HA 0.398 4.737 4.340 -0.001 0.000 0.249 1087 R C 0.636 176.928 176.300 -0.013 0.000 0.957 1087 R CA 0.563 56.657 56.100 -0.010 0.000 1.093 1087 R CB -0.332 29.975 30.300 0.011 0.000 1.156 1087 R HN 0.529 nan 8.270 nan 0.000 0.526 1088 T N -0.823 113.629 114.554 -0.170 0.000 3.172 1088 T HA 0.642 4.991 4.350 -0.001 0.000 0.320 1088 T C -1.827 172.728 174.700 -0.241 0.000 1.085 1088 T CA -0.490 61.566 62.100 -0.073 0.000 1.052 1088 T CB 0.390 69.231 68.868 -0.044 0.000 1.107 1088 T HN 0.172 nan 8.240 nan 0.000 0.458 1089 F N 3.471 123.415 119.950 -0.010 0.000 2.532 1089 F HA 0.787 5.313 4.527 -0.001 0.000 0.321 1089 F C -0.423 175.374 175.800 -0.006 0.000 1.089 1089 F CA -1.048 56.946 58.000 -0.009 0.000 0.926 1089 F CB 2.071 41.062 39.000 -0.016 0.000 1.168 1089 F HN 0.398 nan 8.300 nan 0.000 0.459 1090 L N 3.635 124.965 121.223 0.178 0.000 2.376 1090 L HA 0.523 4.862 4.340 -0.001 0.000 0.275 1090 L C -0.420 176.515 176.870 0.107 0.000 0.987 1090 L CA -0.556 54.346 54.840 0.103 0.000 0.828 1090 L CB 1.506 43.594 42.059 0.048 0.000 1.249 1090 L HN 0.448 nan 8.230 nan 0.000 0.409 1091 R N 3.330 123.880 120.500 0.084 0.000 2.312 1091 R HA 0.616 4.955 4.340 -0.001 0.000 0.311 1091 R C -1.256 175.078 176.300 0.056 0.000 1.004 1091 R CA -0.658 55.485 56.100 0.073 0.000 0.902 1091 R CB 1.553 31.887 30.300 0.056 0.000 1.073 1091 R HN 0.566 nan 8.270 nan 0.000 0.457 1092 I N 1.979 122.585 120.570 0.059 0.000 2.730 1092 I HA 0.721 4.891 4.170 -0.001 0.000 0.298 1092 I C -0.370 175.783 176.117 0.061 0.000 1.089 1092 I CA -0.124 61.207 61.300 0.051 0.000 1.041 1092 I CB 2.277 40.302 38.000 0.041 0.000 1.235 1092 I HN 0.724 nan 8.210 nan 0.000 0.423 1093 G N 3.657 112.494 108.800 0.061 0.000 2.562 1093 G HA2 0.605 4.564 3.960 -0.001 0.000 0.190 1093 G HA3 0.605 4.564 3.960 -0.001 0.000 0.190 1093 G C -1.042 173.903 174.900 0.076 0.000 1.196 1093 G CA 0.162 45.308 45.100 0.075 0.000 0.986 1093 G HN 0.901 nan 8.290 nan 0.000 0.512 1094 T N -3.007 111.604 114.554 0.096 0.000 2.812 1094 T HA 0.802 5.151 4.350 -0.001 0.000 0.294 1094 T C -0.656 174.116 174.700 0.121 0.000 1.159 1094 T CA -0.070 62.089 62.100 0.098 0.000 1.008 1094 T CB 1.895 70.827 68.868 0.106 0.000 1.289 1094 T HN 1.667 nan 8.240 nan 0.000 0.514 1095 T N -1.308 113.315 114.554 0.116 0.000 2.843 1095 T HA 0.560 4.909 4.350 -0.001 0.000 0.337 1095 T C -1.256 173.499 174.700 0.091 0.000 1.754 1095 T CA -0.195 61.973 62.100 0.114 0.000 1.052 1095 T CB 0.949 69.831 68.868 0.023 0.000 1.588 1095 T HN 1.380 nan 8.240 nan 0.000 0.493 1096 G N 1.670 110.526 108.800 0.093 0.000 2.415 1096 G HA2 0.686 4.645 3.960 -0.001 0.000 0.317 1096 G HA3 0.686 4.645 3.960 -0.001 0.000 0.317 1096 G C 0.193 175.079 174.900 -0.024 0.000 1.152 1096 G CA 0.061 45.200 45.100 0.065 0.000 0.956 1096 G HN 1.010 nan 8.290 nan 0.000 0.458 1097 A N 2.215 125.005 122.820 -0.049 0.000 2.366 1097 A HA 0.587 4.906 4.320 -0.001 0.000 0.249 1097 A C 1.198 178.714 177.584 -0.113 0.000 1.084 1097 A CA -0.205 51.767 52.037 -0.107 0.000 0.794 1097 A CB 0.316 19.242 19.000 -0.123 0.000 1.034 1097 A HN 1.281 nan 8.150 nan 0.000 0.491 1098 I N -3.171 117.304 120.570 -0.158 0.000 4.327 1098 I HA 0.218 4.387 4.170 -0.001 0.000 0.331 1098 I C -0.112 175.922 176.117 -0.138 0.000 1.348 1098 I CA -0.295 60.926 61.300 -0.132 0.000 1.152 1098 I CB 0.096 38.011 38.000 -0.141 0.000 1.151 1098 I HN 0.314 nan 8.210 nan 0.000 0.410 1099 Q N 3.532 123.203 119.800 -0.214 0.000 2.288 1099 Q HA 0.302 4.641 4.340 -0.001 0.000 0.254 1099 Q C -1.694 174.157 176.000 -0.249 0.000 0.932 1099 Q CA -2.014 53.641 55.803 -0.247 0.000 0.902 1099 Q CB 1.349 29.794 28.738 -0.488 0.000 1.203 1099 Q HN 0.148 nan 8.270 nan 0.000 0.415 1100 P HA -0.104 nan 4.420 nan 0.000 0.230 1100 P C 0.161 177.433 177.300 -0.048 0.000 1.158 1100 P CA 1.062 64.126 63.100 -0.060 0.000 0.769 1100 P CB 0.078 31.779 31.700 0.002 0.000 0.807 1101 H N -1.696 117.342 119.070 -0.054 0.000 2.550 1101 H HA 0.448 5.003 4.556 -0.001 0.000 0.304 1101 H C 0.141 175.435 175.328 -0.058 0.000 1.086 1101 H CA -0.608 55.416 56.048 -0.040 0.000 1.089 1101 H CB -0.930 28.810 29.762 -0.037 0.000 1.528 1101 H HN 0.012 nan 8.280 nan 0.000 0.539 1102 I N 1.463 121.839 120.570 -0.325 0.000 2.439 1102 I HA 0.223 4.393 4.170 -0.001 0.000 0.283 1102 I C -0.699 175.377 176.117 -0.068 0.000 1.023 1102 I CA -0.855 60.305 61.300 -0.234 0.000 1.100 1102 I CB 1.408 39.166 38.000 -0.404 0.000 1.238 1102 I HN 0.235 nan 8.210 nan 0.000 0.445 1103 N N 4.089 122.802 118.700 0.022 0.000 2.524 1103 N HA 0.219 4.958 4.740 -0.001 0.000 0.283 1103 N C -0.307 175.215 175.510 0.019 0.000 1.142 1103 N CA -0.343 52.719 53.050 0.021 0.000 0.984 1103 N CB 1.672 40.181 38.487 0.036 0.000 1.155 1103 N HN 0.237 nan 8.380 nan 0.000 0.467 1104 V N 1.672 121.590 119.914 0.007 0.000 2.420 1104 V HA 0.294 4.413 4.120 -0.001 0.000 0.274 1104 V C 0.931 177.026 176.094 0.002 0.000 1.003 1104 V CA 0.883 63.187 62.300 0.007 0.000 1.092 1104 V CB -0.690 31.136 31.823 0.005 0.000 1.002 1104 V HN 0.894 nan 8.190 nan 0.000 0.473 1105 G N 4.294 113.099 108.800 0.008 0.000 2.766 1105 G HA2 0.116 4.075 3.960 -0.001 0.000 0.208 1105 G HA3 0.116 4.075 3.960 -0.001 0.000 0.208 1105 G C -0.907 173.999 174.900 0.009 0.000 0.991 1105 G CA -0.349 44.745 45.100 -0.011 0.000 1.212 1105 G HN 1.030 nan 8.290 nan 0.000 0.617 1106 D N -1.413 119.009 120.400 0.037 0.000 2.711 1106 D HA 0.428 5.067 4.640 -0.001 0.000 0.204 1106 D C -0.003 176.331 176.300 0.057 0.000 1.257 1106 D CA -0.124 53.900 54.000 0.041 0.000 0.808 1106 D CB 0.894 41.719 40.800 0.041 0.000 1.780 1106 D HN 1.229 nan 8.370 nan 0.000 0.537 1107 V N 0.883 120.821 119.914 0.040 0.000 2.715 1107 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 1107 V C -0.649 175.477 176.094 0.052 0.000 1.054 1107 V CA -0.071 62.255 62.300 0.043 0.000 1.077 1107 V CB 0.606 32.448 31.823 0.031 0.000 0.972 1107 V HN 0.566 nan 8.190 nan 0.000 0.484 1108 L N 5.629 126.886 121.223 0.057 0.000 2.334 1108 L HA 0.645 4.984 4.340 -0.001 0.000 0.276 1108 L C -0.681 176.209 176.870 0.033 0.000 1.014 1108 L CA -0.933 53.947 54.840 0.066 0.000 0.815 1108 L CB 2.024 44.110 42.059 0.046 0.000 1.268 1108 L HN 0.490 nan 8.230 nan 0.000 0.428 1109 V N 1.010 120.944 119.914 0.032 0.000 2.378 1109 V HA 0.257 4.376 4.120 -0.001 0.000 0.288 1109 V C 0.077 176.176 176.094 0.007 0.000 1.016 1109 V CA -0.486 61.822 62.300 0.014 0.000 0.840 1109 V CB 1.619 33.446 31.823 0.006 0.000 0.994 1109 V HN 0.745 nan 8.190 nan 0.000 0.431 1110 T N 3.896 118.448 114.554 -0.002 0.000 2.723 1110 T HA 0.132 4.482 4.350 -0.001 0.000 0.297 1110 T C 1.289 175.986 174.700 -0.005 0.000 0.925 1110 T CA -0.069 62.023 62.100 -0.014 0.000 1.030 1110 T CB 0.936 69.791 68.868 -0.022 0.000 0.905 1110 T HN 0.807 nan 8.240 nan 0.000 0.502 1111 T N 2.338 116.889 114.554 -0.005 0.000 2.942 1111 T HA 0.372 4.722 4.350 -0.001 0.000 0.265 1111 T C 0.827 175.525 174.700 -0.003 0.000 1.062 1111 T CA 0.534 62.641 62.100 0.011 0.000 1.139 1111 T CB 0.125 69.004 68.868 0.018 0.000 0.883 1111 T HN 0.791 nan 8.240 nan 0.000 0.468 1112 A N 0.127 122.929 122.820 -0.030 0.000 2.583 1112 A HA 0.623 4.943 4.320 -0.001 0.000 0.292 1112 A C -1.226 176.315 177.584 -0.071 0.000 1.045 1112 A CA -0.876 51.134 52.037 -0.045 0.000 0.672 1112 A CB 0.876 19.840 19.000 -0.060 0.000 1.283 1112 A HN 0.093 nan 8.150 nan 0.000 0.419 1113 S N -0.134 115.523 115.700 -0.071 0.000 2.503 1113 S HA 0.621 5.090 4.470 -0.001 0.000 0.301 1113 S C -0.244 174.281 174.600 -0.124 0.000 1.087 1113 S CA -0.657 57.485 58.200 -0.096 0.000 1.042 1113 S CB 1.674 64.844 63.200 -0.051 0.000 1.043 1113 S HN 0.917 nan 8.310 nan 0.000 0.489 1114 V N 3.002 122.787 119.914 -0.215 0.000 2.555 1114 V HA 0.187 4.306 4.120 -0.001 0.000 0.286 1114 V C 0.693 176.726 176.094 -0.103 0.000 1.044 1114 V CA -0.152 61.987 62.300 -0.267 0.000 1.026 1114 V CB 0.233 31.674 31.823 -0.636 0.000 0.981 1114 V HN 0.731 nan 8.190 nan 0.000 0.480 1115 R N 4.909 125.402 120.500 -0.011 0.000 3.701 1115 R HA 0.284 4.623 4.340 -0.001 0.000 0.210 1115 R C 0.400 176.792 176.300 0.152 0.000 1.598 1115 R CA -0.116 56.030 56.100 0.076 0.000 1.427 1115 R CB -0.093 30.263 30.300 0.093 0.000 1.339 1115 R HN 0.664 nan 8.270 nan 0.000 0.720 1116 L N 0.938 122.273 121.223 0.187 0.000 2.627 1116 L HA 0.062 4.401 4.340 -0.001 0.000 0.232 1116 L C 0.490 177.510 176.870 0.250 0.000 1.150 1116 L CA -0.009 55.012 54.840 0.301 0.000 0.917 1116 L CB -0.585 41.715 42.059 0.402 0.000 1.104 1116 L HN 0.454 nan 8.230 nan 0.000 0.445 1117 D N -1.275 119.240 120.400 0.192 0.000 2.414 1117 D HA 0.254 4.893 4.640 -0.001 0.000 0.241 1117 D C 0.868 177.271 176.300 0.172 0.000 1.008 1117 D CA -0.473 53.629 54.000 0.170 0.000 1.001 1117 D CB 1.739 42.627 40.800 0.146 0.000 1.277 1117 D HN -0.095 nan 8.370 nan 0.000 0.538 1118 G N -0.866 108.033 108.800 0.165 0.000 2.796 1118 G HA2 0.237 4.196 3.960 -0.001 0.000 0.210 1118 G HA3 0.237 4.196 3.960 -0.001 0.000 0.210 1118 G C 1.183 176.234 174.900 0.252 0.000 1.146 1118 G CA 0.562 45.773 45.100 0.185 0.000 0.779 1118 G HN 0.621 nan 8.290 nan 0.000 0.535 1119 A N 1.661 124.606 122.820 0.208 0.000 1.898 1119 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 1119 A C 2.699 180.495 177.584 0.353 0.000 1.183 1119 A CA 2.024 54.185 52.037 0.207 0.000 0.622 1119 A CB -0.711 18.367 19.000 0.131 0.000 0.824 1119 A HN 0.580 nan 8.150 nan 0.000 0.444 1120 S N 0.790 116.674 115.700 0.307 0.000 2.378 1120 S HA -0.224 4.245 4.470 -0.001 0.000 0.229 1120 S C 1.670 176.449 174.600 0.298 0.000 1.052 1120 S CA 1.632 60.029 58.200 0.329 0.000 1.084 1120 S CB -0.888 62.446 63.200 0.223 0.000 0.950 1120 S HN 0.310 nan 8.310 nan 0.000 0.440 1121 L N 1.819 123.166 121.223 0.207 0.000 2.456 1121 L HA -0.145 4.194 4.340 -0.001 0.000 0.225 1121 L C 2.276 179.099 176.870 -0.078 0.000 1.142 1121 L CA 1.776 56.656 54.840 0.065 0.000 0.796 1121 L CB -1.577 40.482 42.059 0.001 0.000 0.920 1121 L HN 0.598 nan 8.230 nan 0.000 0.446 1122 H N -2.781 116.208 119.070 -0.135 0.000 2.544 1122 H HA 0.015 4.570 4.556 -0.001 0.000 0.269 1122 H C 1.746 176.727 175.328 -0.579 0.000 0.970 1122 H CA 0.661 56.482 56.048 -0.378 0.000 1.219 1122 H CB 0.368 29.819 29.762 -0.519 0.000 1.421 1122 H HN 0.286 nan 8.280 nan 0.000 0.555 1123 F N 0.360 120.357 119.950 0.078 0.000 2.559 1123 F HA 0.410 4.936 4.527 -0.002 0.000 0.286 1123 F C 1.093 176.840 175.800 -0.089 0.000 1.108 1123 F CA 0.240 58.235 58.000 -0.008 0.000 1.436 1123 F CB 0.776 39.769 39.000 -0.011 0.000 1.130 1123 F HN -0.028 nan 8.300 nan 0.000 0.584 1124 A N -0.083 122.777 122.820 0.066 0.000 2.589 1124 A HA 0.585 4.904 4.320 -0.001 0.000 0.296 1124 A C -2.743 174.884 177.584 0.072 0.000 1.062 1124 A CA -1.372 50.651 52.037 -0.024 0.000 0.686 1124 A CB 0.516 19.401 19.000 -0.192 0.000 1.282 1124 A HN -0.178 nan 8.150 nan 0.000 0.404 1125 P HA 0.111 nan 4.420 nan 0.000 0.271 1125 P C 0.904 178.282 177.300 0.130 0.000 1.233 1125 P CA -0.285 62.862 63.100 0.078 0.000 0.789 1125 P CB 0.645 32.382 31.700 0.062 0.000 0.951 1126 L N 1.545 122.826 121.223 0.095 0.000 2.081 1126 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 1126 L C 2.411 179.343 176.870 0.104 0.000 1.080 1126 L CA 2.008 56.909 54.840 0.102 0.000 0.754 1126 L CB -1.249 40.858 42.059 0.079 0.000 0.893 1126 L HN 0.476 nan 8.230 nan 0.000 0.433 1127 E N -0.880 119.379 120.200 0.098 0.000 2.106 1127 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 1127 E C 1.009 177.656 176.600 0.079 0.000 0.984 1127 E CA 0.269 56.715 56.400 0.075 0.000 0.806 1127 E CB -0.894 28.845 29.700 0.064 0.000 0.750 1127 E HN 0.419 nan 8.360 nan 0.000 0.458 1128 F N 5.238 125.203 119.950 0.025 0.000 2.571 1128 F HA 0.118 4.644 4.527 -0.001 0.000 0.384 1128 F C -1.957 173.859 175.800 0.027 0.000 1.058 1128 F CA -2.426 55.590 58.000 0.027 0.000 1.200 1128 F CB 0.470 39.491 39.000 0.035 0.000 1.077 1128 F HN -0.135 nan 8.300 nan 0.000 0.558 1129 P HA 0.064 nan 4.420 nan 0.000 0.267 1129 P C -1.163 175.951 177.300 -0.310 0.000 1.205 1129 P CA -0.267 62.569 63.100 -0.441 0.000 0.765 1129 P CB 0.986 32.423 31.700 -0.438 0.000 0.828 1130 A N 4.335 127.117 122.820 -0.064 0.000 2.915 1130 A HA 0.286 4.605 4.320 -0.001 0.000 0.292 1130 A C 0.154 177.725 177.584 -0.022 0.000 1.632 1130 A CA -0.317 51.743 52.037 0.038 0.000 1.337 1130 A CB -0.738 18.286 19.000 0.040 0.000 1.111 1130 A HN 0.480 nan 8.150 nan 0.000 0.569 1131 V N 2.292 122.187 119.914 -0.033 0.000 2.547 1131 V HA 0.741 4.860 4.120 -0.001 0.000 0.299 1131 V C 0.462 176.571 176.094 0.025 0.000 1.040 1131 V CA -0.200 62.078 62.300 -0.036 0.000 0.913 1131 V CB 1.675 33.436 31.823 -0.103 0.000 0.992 1131 V HN 0.986 nan 8.190 nan 0.000 0.449 1132 A N 4.303 127.141 122.820 0.029 0.000 2.310 1132 A HA 0.403 4.722 4.320 -0.001 0.000 0.299 1132 A C 0.068 177.700 177.584 0.079 0.000 1.147 1132 A CA -0.506 51.560 52.037 0.049 0.000 0.818 1132 A CB 0.427 19.448 19.000 0.034 0.000 1.096 1132 A HN 0.914 nan 8.150 nan 0.000 0.495 1133 D N 2.127 122.577 120.400 0.083 0.000 2.363 1133 D HA -0.040 4.599 4.640 -0.001 0.000 0.263 1133 D C 0.831 177.202 176.300 0.119 0.000 1.258 1133 D CA 0.109 54.174 54.000 0.108 0.000 0.907 1133 D CB 0.134 40.988 40.800 0.091 0.000 1.107 1133 D HN 0.528 nan 8.370 nan 0.000 0.495 1134 F N 4.040 123.997 119.950 0.013 0.000 2.111 1134 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 1134 F C 1.996 177.802 175.800 0.009 0.000 1.088 1134 F CA 1.717 59.722 58.000 0.008 0.000 1.243 1134 F CB 0.284 39.287 39.000 0.005 0.000 0.996 1134 F HN 0.536 nan 8.300 nan 0.000 0.483 1135 E N -0.627 119.570 120.200 -0.004 0.000 2.017 1135 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 1135 E C 2.330 178.858 176.600 -0.120 0.000 0.997 1135 E CA 1.719 58.066 56.400 -0.088 0.000 0.804 1135 E CB -0.453 29.253 29.700 0.009 0.000 0.757 1135 E HN 0.467 nan 8.360 nan 0.000 0.448 1136 C N 0.550 119.819 119.300 -0.051 0.000 2.388 1136 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 1136 C C 2.868 177.809 174.990 -0.082 0.000 1.210 1136 C CA 1.515 60.508 59.018 -0.043 0.000 1.743 1136 C CB -1.357 26.385 27.740 0.004 0.000 2.047 1136 C HN 0.549 nan 8.230 nan 0.000 0.458 1137 T N 1.226 115.727 114.554 -0.089 0.000 2.721 1137 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 1137 T C 1.731 176.313 174.700 -0.197 0.000 1.038 1137 T CA 2.412 64.445 62.100 -0.111 0.000 1.145 1137 T CB -0.824 68.003 68.868 -0.067 0.000 0.858 1137 T HN 0.873 nan 8.240 nan 0.000 0.459 1138 T N 0.975 115.322 114.554 -0.346 0.000 2.770 1138 T HA 0.121 4.470 4.350 -0.001 0.000 0.263 1138 T C 2.355 176.938 174.700 -0.196 0.000 1.039 1138 T CA 0.957 62.837 62.100 -0.366 0.000 1.142 1138 T CB -0.734 67.814 68.868 -0.534 0.000 0.868 1138 T HN 0.372 nan 8.240 nan 0.000 0.435 1139 A N 2.422 125.149 122.820 -0.156 0.000 1.917 1139 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 1139 A C 2.504 180.042 177.584 -0.078 0.000 1.182 1139 A CA 1.807 53.785 52.037 -0.097 0.000 0.633 1139 A CB -1.102 17.854 19.000 -0.074 0.000 0.819 1139 A HN 0.595 nan 8.150 nan 0.000 0.448 1140 L N -0.603 120.575 121.223 -0.075 0.000 1.990 1140 L HA -0.215 4.125 4.340 -0.001 0.000 0.213 1140 L C 2.464 179.304 176.870 -0.050 0.000 1.072 1140 L CA 1.640 56.449 54.840 -0.052 0.000 0.755 1140 L CB -1.101 40.934 42.059 -0.040 0.000 0.889 1140 L HN 0.251 nan 8.230 nan 0.000 0.432 1141 V N -0.358 119.519 119.914 -0.062 0.000 2.453 1141 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 1141 V C 2.428 178.492 176.094 -0.051 0.000 1.048 1141 V CA 1.393 63.662 62.300 -0.051 0.000 1.049 1141 V CB -0.466 31.326 31.823 -0.051 0.000 0.672 1141 V HN 0.420 nan 8.190 nan 0.000 0.457 1142 E N 0.559 120.723 120.200 -0.061 0.000 2.049 1142 E HA -0.279 4.070 4.350 -0.001 0.000 0.198 1142 E C 2.360 178.933 176.600 -0.045 0.000 1.007 1142 E CA 1.607 57.975 56.400 -0.053 0.000 0.809 1142 E CB -0.318 29.347 29.700 -0.059 0.000 0.749 1142 E HN 0.608 nan 8.360 nan 0.000 0.450 1143 A N 1.402 124.194 122.820 -0.046 0.000 1.858 1143 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 1143 A C 2.387 179.945 177.584 -0.043 0.000 1.190 1143 A CA 1.855 53.866 52.037 -0.043 0.000 0.617 1143 A CB -0.716 18.259 19.000 -0.041 0.000 0.827 1143 A HN 0.308 nan 8.150 nan 0.000 0.443 1144 A N -0.567 122.229 122.820 -0.040 0.000 1.858 1144 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 1144 A C 2.038 179.598 177.584 -0.040 0.000 1.190 1144 A CA 1.821 53.835 52.037 -0.038 0.000 0.617 1144 A CB -0.405 18.576 19.000 -0.032 0.000 0.827 1144 A HN 0.290 nan 8.150 nan 0.000 0.443 1145 K N 0.350 120.725 120.400 -0.040 0.000 2.360 1145 K HA -0.074 4.245 4.320 -0.001 0.000 0.201 1145 K C 2.249 178.829 176.600 -0.034 0.000 1.046 1145 K CA 1.187 57.451 56.287 -0.038 0.000 0.945 1145 K CB -0.547 31.932 32.500 -0.036 0.000 0.750 1145 K HN 0.521 nan 8.250 nan 0.000 0.464 1146 S N 1.380 117.059 115.700 -0.036 0.000 2.368 1146 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 1146 S C 1.665 176.242 174.600 -0.038 0.000 1.029 1146 S CA 1.026 59.205 58.200 -0.035 0.000 0.988 1146 S CB -0.063 63.114 63.200 -0.038 0.000 0.838 1146 S HN 0.441 nan 8.310 nan 0.000 0.462 1147 I N -2.750 117.792 120.570 -0.046 0.000 3.891 1147 I HA 0.539 4.708 4.170 -0.001 0.000 0.331 1147 I C 1.210 177.302 176.117 -0.041 0.000 1.406 1147 I CA 0.279 61.547 61.300 -0.054 0.000 1.139 1147 I CB -0.209 37.739 38.000 -0.087 0.000 1.056 1147 I HN 0.384 nan 8.210 nan 0.000 0.399 1148 G N 1.608 110.390 108.800 -0.030 0.000 2.184 1148 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 1148 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 1148 G C 0.600 175.494 174.900 -0.010 0.000 0.975 1148 G CA 0.073 45.163 45.100 -0.018 0.000 0.642 1148 G HN 1.009 nan 8.290 nan 0.000 0.536 1149 A N 0.713 123.528 122.820 -0.008 0.000 2.566 1149 A HA 0.491 4.810 4.320 -0.001 0.000 0.245 1149 A C 1.079 178.647 177.584 -0.028 0.000 1.056 1149 A CA 1.379 53.427 52.037 0.018 0.000 0.757 1149 A CB 0.064 19.075 19.000 0.018 0.000 0.979 1149 A HN 0.954 nan 8.150 nan 0.000 0.508 1150 T N 4.331 118.859 114.554 -0.043 0.000 3.826 1150 T HA 0.163 4.512 4.350 -0.001 0.000 0.239 1150 T C 0.648 175.188 174.700 -0.267 0.000 1.007 1150 T CA 0.633 62.649 62.100 -0.141 0.000 1.171 1150 T CB -1.281 67.510 68.868 -0.129 0.000 1.153 1150 T HN 0.725 nan 8.240 nan 0.000 0.854 1151 T N 3.336 117.769 114.554 -0.203 0.000 2.930 1151 T HA 0.180 4.529 4.350 -0.001 0.000 0.306 1151 T C 0.077 174.612 174.700 -0.276 0.000 1.045 1151 T CA -0.169 61.828 62.100 -0.171 0.000 1.134 1151 T CB 0.411 69.233 68.868 -0.077 0.000 0.961 1151 T HN 0.569 nan 8.240 nan 0.000 0.545 1152 H N -0.326 118.752 119.070 0.013 0.000 2.667 1152 H HA 0.576 5.132 4.556 -0.002 0.000 0.353 1152 H C -0.797 174.535 175.328 0.007 0.000 1.072 1152 H CA -0.929 55.132 56.048 0.021 0.000 1.214 1152 H CB 1.463 31.239 29.762 0.024 0.000 1.600 1152 H HN 0.363 nan 8.280 nan 0.000 0.527 1153 V N 2.366 122.360 119.914 0.132 0.000 2.628 1153 V HA 0.900 5.019 4.120 -0.001 0.000 0.306 1153 V C 0.512 176.640 176.094 0.056 0.000 1.045 1153 V CA -0.226 62.114 62.300 0.067 0.000 0.905 1153 V CB 1.456 33.307 31.823 0.046 0.000 0.997 1153 V HN 1.053 nan 8.190 nan 0.000 0.436 1154 G N 1.857 110.670 108.800 0.021 0.000 2.325 1154 G HA2 0.520 4.479 3.960 -0.001 0.000 0.295 1154 G HA3 0.520 4.479 3.960 -0.001 0.000 0.295 1154 G C -1.012 173.863 174.900 -0.040 0.000 1.274 1154 G CA 0.062 45.158 45.100 -0.007 0.000 0.857 1154 G HN 1.228 nan 8.290 nan 0.000 0.499 1155 V N -2.338 117.532 119.914 -0.074 0.000 2.997 1155 V HA 0.923 5.042 4.120 -0.001 0.000 0.311 1155 V C 0.007 176.007 176.094 -0.156 0.000 1.066 1155 V CA -0.314 61.916 62.300 -0.116 0.000 1.039 1155 V CB 1.458 33.191 31.823 -0.150 0.000 1.081 1155 V HN 0.953 nan 8.190 nan 0.000 0.467 1156 T N 2.120 116.565 114.554 -0.182 0.000 2.928 1156 T HA 0.697 5.046 4.350 -0.001 0.000 0.296 1156 T C -0.187 174.360 174.700 -0.255 0.000 1.000 1156 T CA 0.129 62.105 62.100 -0.207 0.000 0.989 1156 T CB 1.339 70.128 68.868 -0.131 0.000 1.005 1156 T HN 1.326 nan 8.240 nan 0.000 0.442 1157 A N 2.538 125.144 122.820 -0.357 0.000 2.409 1157 A HA 0.583 4.902 4.320 -0.001 0.000 0.267 1157 A C 0.527 178.094 177.584 -0.028 0.000 1.127 1157 A CA -0.233 51.607 52.037 -0.327 0.000 0.795 1157 A CB 0.265 18.943 19.000 -0.538 0.000 1.061 1157 A HN 0.633 nan 8.150 nan 0.000 0.502 1158 S N 1.952 117.663 115.700 0.018 0.000 2.532 1158 S HA 0.495 4.964 4.470 -0.001 0.000 0.318 1158 S C 0.163 174.854 174.600 0.152 0.000 1.083 1158 S CA -0.216 58.032 58.200 0.080 0.000 1.131 1158 S CB -0.118 63.109 63.200 0.046 0.000 0.973 1158 S HN 1.196 nan 8.310 nan 0.000 0.468 1159 S N 3.085 118.894 115.700 0.182 0.000 2.565 1159 S HA 0.439 4.908 4.470 -0.001 0.000 0.290 1159 S C 0.199 174.885 174.600 0.144 0.000 1.150 1159 S CA -0.615 57.684 58.200 0.165 0.000 1.058 1159 S CB 1.437 64.696 63.200 0.098 0.000 1.032 1159 S HN 0.520 nan 8.310 nan 0.000 0.510 1160 D N 1.690 122.158 120.400 0.114 0.000 2.328 1160 D HA 0.156 4.795 4.640 -0.001 0.000 0.226 1160 D C 0.859 177.200 176.300 0.068 0.000 1.066 1160 D CA 0.342 54.402 54.000 0.100 0.000 0.861 1160 D CB 0.027 40.885 40.800 0.095 0.000 0.912 1160 D HN 0.745 nan 8.370 nan 0.000 0.521 1161 T N -1.610 112.970 114.554 0.043 0.000 3.070 1161 T HA 0.253 4.602 4.350 -0.001 0.000 0.295 1161 T C 0.359 175.149 174.700 0.150 0.000 1.221 1161 T CA -0.678 61.432 62.100 0.016 0.000 0.926 1161 T CB 0.346 69.141 68.868 -0.123 0.000 2.158 1161 T HN 0.014 nan 8.240 nan 0.000 0.573 1162 F N 1.599 121.521 119.950 -0.047 0.000 2.530 1162 F HA 0.321 4.847 4.527 -0.001 0.000 0.318 1162 F C -1.005 174.838 175.800 0.073 0.000 1.356 1162 F CA -0.945 56.992 58.000 -0.105 0.000 1.135 1162 F CB -0.166 38.688 39.000 -0.245 0.000 1.315 1162 F HN 0.421 nan 8.300 nan 0.000 0.549 1163 Y N 0.432 120.513 120.300 -0.365 0.000 3.059 1163 Y HA -0.184 4.366 4.550 -0.001 0.000 0.171 1163 Y C -1.975 173.422 175.900 -0.839 0.000 1.717 1163 Y CA -0.750 56.903 58.100 -0.746 0.000 1.069 1163 Y CB -2.987 35.148 38.460 -0.542 0.000 1.470 1163 Y HN 0.337 nan 8.280 nan 0.000 0.414 1164 P HA 0.092 nan 4.420 nan 0.000 0.288 1164 P C 1.383 178.594 177.300 -0.148 0.000 1.320 1164 P CA 1.770 64.698 63.100 -0.286 0.000 0.862 1164 P CB 0.427 31.949 31.700 -0.297 0.000 1.369 1165 G N -1.440 107.413 108.800 0.089 0.000 2.417 1165 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.233 1165 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.233 1165 G C 0.316 175.268 174.900 0.088 0.000 1.103 1165 G CA 1.631 46.828 45.100 0.161 0.000 0.647 1165 G HN 1.084 nan 8.290 nan 0.000 0.512 1166 Q N -1.128 118.705 119.800 0.054 0.000 0.379 1166 Q HA 0.128 4.468 4.340 -0.001 0.000 0.282 1166 Q C -0.201 175.809 176.000 0.016 0.000 1.088 1166 Q CA 2.628 58.468 55.803 0.062 0.000 0.282 1166 Q CB -1.194 27.597 28.738 0.087 0.000 5.562 1166 Q HN 2.223 nan 8.270 nan 0.000 0.303 1167 E N -1.005 119.217 120.200 0.038 0.000 1.108 1167 E HA 0.019 4.368 4.350 -0.001 0.000 0.179 1167 E C -1.237 175.400 176.600 0.062 0.000 2.336 1167 E CA -0.481 55.932 56.400 0.021 0.000 1.390 1167 E CB -0.287 29.398 29.700 -0.026 0.000 0.963 1167 E HN 0.826 nan 8.360 nan 0.000 0.808 1168 R N 1.197 121.729 120.500 0.054 0.000 3.688 1168 R HA 0.128 4.467 4.340 -0.001 0.000 0.194 1168 R C -0.194 176.200 176.300 0.157 0.000 1.677 1168 R CA 0.137 56.288 56.100 0.085 0.000 1.351 1168 R CB -1.288 29.047 30.300 0.058 0.000 1.338 1168 R HN 0.567 nan 8.270 nan 0.000 0.731 1169 Y N 2.436 122.753 120.300 0.029 0.000 2.462 1169 Y HA -0.074 4.475 4.550 -0.001 0.000 0.261 1169 Y C 0.326 176.253 175.900 0.044 0.000 1.146 1169 Y CA -0.107 58.013 58.100 0.034 0.000 1.283 1169 Y CB 0.604 39.077 38.460 0.022 0.000 1.090 1169 Y HN 0.575 nan 8.280 nan 0.000 0.526 1170 D N -0.327 120.178 120.400 0.176 0.000 4.486 1170 D HA -0.300 4.339 4.640 -0.001 0.000 0.134 1170 D C 0.353 176.688 176.300 0.058 0.000 0.739 1170 D CA 1.933 55.987 54.000 0.089 0.000 1.119 1170 D CB -1.519 39.323 40.800 0.070 0.000 0.594 1170 D HN 0.444 nan 8.370 nan 0.000 0.569 1171 T N -2.593 111.974 114.554 0.022 0.000 0.541 1171 T HA -0.327 4.022 4.350 -0.001 0.000 0.774 1171 T C 0.504 175.264 174.700 0.100 0.000 0.992 1171 T CA 1.524 63.642 62.100 0.030 0.000 4.077 1171 T CB -1.546 67.330 68.868 0.013 0.000 2.303 1171 T HN 0.646 nan 8.240 nan 0.000 0.398 1172 Y N 3.072 123.352 120.300 -0.034 0.000 2.132 1172 Y HA -0.086 4.463 4.550 -0.002 0.000 0.280 1172 Y C 2.551 178.445 175.900 -0.010 0.000 1.193 1172 Y CA 3.173 61.260 58.100 -0.023 0.000 1.157 1172 Y CB -0.594 37.849 38.460 -0.028 0.000 0.966 1172 Y HN 1.422 nan 8.280 nan 0.000 0.511 1173 S N -2.184 113.537 115.700 0.034 0.000 3.973 1173 S HA -0.199 4.270 4.470 -0.001 0.000 0.627 1173 S C 0.723 175.241 174.600 -0.136 0.000 2.126 1173 S CA 1.982 60.154 58.200 -0.047 0.000 4.069 1173 S CB -1.677 61.502 63.200 -0.036 0.000 0.220 1173 S HN 1.735 nan 8.310 nan 0.000 0.739 1174 G N 0.338 109.057 108.800 -0.136 0.000 2.947 1174 G HA2 0.199 4.158 3.960 -0.001 0.000 0.251 1174 G HA3 0.199 4.158 3.960 -0.001 0.000 0.251 1174 G C 0.228 175.096 174.900 -0.053 0.000 1.481 1174 G CA 1.409 46.431 45.100 -0.129 0.000 1.006 1174 G HN 2.123 nan 8.290 nan 0.000 0.561 1175 R N 1.042 121.525 120.500 -0.028 0.000 2.446 1175 R HA 0.615 4.954 4.340 -0.001 0.000 0.314 1175 R C 2.136 178.445 176.300 0.014 0.000 1.003 1175 R CA 1.597 57.698 56.100 0.003 0.000 1.018 1175 R CB -0.941 29.371 30.300 0.020 0.000 0.945 1175 R HN 2.170 nan 8.270 nan 0.000 0.419 1176 V N 1.516 121.441 119.914 0.018 0.000 2.277 1176 V HA -0.116 4.003 4.120 -0.001 0.000 0.239 1176 V C 1.182 177.304 176.094 0.047 0.000 1.006 1176 V CA 1.852 64.170 62.300 0.031 0.000 1.018 1176 V CB -1.203 30.640 31.823 0.032 0.000 0.665 1176 V HN 0.683 nan 8.190 nan 0.000 0.488 1177 V N -1.286 118.665 119.914 0.061 0.000 3.188 1177 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 1177 V C 0.750 176.914 176.094 0.117 0.000 1.232 1177 V CA -0.804 61.546 62.300 0.084 0.000 1.043 1177 V CB 1.871 33.752 31.823 0.097 0.000 1.068 1177 V HN 0.496 nan 8.190 nan 0.000 0.439 1178 R N 1.617 122.220 120.500 0.172 0.000 2.247 1178 R HA -0.028 4.311 4.340 -0.001 0.000 0.179 1178 R C 1.702 178.140 176.300 0.230 0.000 0.910 1178 R CA 2.003 58.239 56.100 0.226 0.000 1.095 1178 R CB -0.588 29.911 30.300 0.331 0.000 0.663 1178 R HN 0.992 nan 8.270 nan 0.000 0.538 1179 H N -0.873 118.303 119.070 0.176 0.000 2.652 1179 H HA 0.145 4.700 4.556 -0.002 0.000 0.274 1179 H C 0.078 175.307 175.328 -0.165 0.000 1.021 1179 H CA -0.181 55.849 56.048 -0.030 0.000 1.187 1179 H CB 0.056 29.751 29.762 -0.112 0.000 1.505 1179 H HN 0.076 nan 8.280 nan 0.000 0.530 1180 F N 2.080 121.820 119.950 -0.351 0.000 2.949 1180 F HA 0.273 4.800 4.527 -0.001 0.000 0.291 1180 F C 0.647 176.355 175.800 -0.154 0.000 1.214 1180 F CA -0.226 57.579 58.000 -0.325 0.000 1.381 1180 F CB 0.165 39.042 39.000 -0.206 0.000 1.066 1180 F HN -0.139 nan 8.300 nan 0.000 0.520 1181 K N 0.276 120.656 120.400 -0.034 0.000 2.248 1181 K HA 0.369 4.688 4.320 -0.001 0.000 0.281 1181 K C 1.033 177.597 176.600 -0.061 0.000 1.054 1181 K CA 0.153 56.436 56.287 -0.007 0.000 0.903 1181 K CB 1.141 33.645 32.500 0.008 0.000 1.077 1181 K HN 0.463 nan 8.250 nan 0.000 0.474 1182 G N 2.422 111.195 108.800 -0.045 0.000 2.186 1182 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.266 1182 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.266 1182 G C 0.972 175.776 174.900 -0.159 0.000 0.982 1182 G CA 1.328 46.382 45.100 -0.076 0.000 0.670 1182 G HN 0.656 nan 8.290 nan 0.000 0.533 1183 S N -0.717 114.861 115.700 -0.203 0.000 2.399 1183 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 1183 S C 2.262 176.571 174.600 -0.484 0.000 1.022 1183 S CA 1.872 59.803 58.200 -0.449 0.000 0.983 1183 S CB -0.277 62.682 63.200 -0.402 0.000 0.803 1183 S HN 0.891 nan 8.310 nan 0.000 0.480 1184 M N 2.340 121.878 119.600 -0.103 0.000 2.099 1184 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 1184 M C 2.341 178.638 176.300 -0.005 0.000 1.067 1184 M CA 2.192 57.528 55.300 0.060 0.000 1.124 1184 M CB -0.388 32.320 32.600 0.180 0.000 1.353 1184 M HN 0.610 nan 8.290 nan 0.000 0.410 1185 E N -0.496 119.676 120.200 -0.046 0.000 2.204 1185 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 1185 E C 1.601 178.169 176.600 -0.053 0.000 0.989 1185 E CA 1.474 57.853 56.400 -0.034 0.000 0.824 1185 E CB -0.439 29.239 29.700 -0.037 0.000 0.756 1185 E HN 0.660 nan 8.360 nan 0.000 0.477 1186 E N 0.226 120.335 120.200 -0.152 0.000 2.152 1186 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 1186 E C 1.452 178.042 176.600 -0.017 0.000 0.983 1186 E CA 1.241 57.535 56.400 -0.176 0.000 0.818 1186 E CB -0.093 29.394 29.700 -0.355 0.000 0.758 1186 E HN 0.471 nan 8.360 nan 0.000 0.467 1187 W N 0.709 121.979 121.300 -0.049 0.000 2.453 1187 W HA -0.083 4.576 4.660 -0.003 0.000 0.289 1187 W C 2.378 178.840 176.519 -0.095 0.000 1.215 1187 W CA -0.092 57.202 57.345 -0.086 0.000 1.297 1187 W CB 0.116 29.483 29.460 -0.155 0.000 1.113 1187 W HN 0.074 nan 8.180 nan 0.000 0.551 1188 Q N 0.549 120.432 119.800 0.137 0.000 2.002 1188 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 1188 Q C 2.462 178.493 176.000 0.051 0.000 0.988 1188 Q CA 1.848 57.682 55.803 0.051 0.000 0.843 1188 Q CB -0.751 27.998 28.738 0.019 0.000 0.908 1188 Q HN 0.263 nan 8.270 nan 0.000 0.420 1189 A N 0.698 123.545 122.820 0.045 0.000 2.076 1189 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 1189 A C 1.834 179.448 177.584 0.049 0.000 1.160 1189 A CA 1.208 53.265 52.037 0.035 0.000 0.653 1189 A CB -0.425 18.586 19.000 0.018 0.000 0.801 1189 A HN 0.416 nan 8.150 nan 0.000 0.455 1190 M N -1.116 118.536 119.600 0.088 0.000 2.453 1190 M HA 0.279 4.758 4.480 -0.001 0.000 0.239 1190 M C 1.157 177.493 176.300 0.061 0.000 1.151 1190 M CA 0.811 56.172 55.300 0.101 0.000 0.989 1190 M CB 0.047 32.771 32.600 0.207 0.000 1.548 1190 M HN 0.566 nan 8.290 nan 0.000 0.479 1191 G N 0.571 109.397 108.800 0.042 0.000 2.212 1191 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.266 1191 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.266 1191 G C 0.084 174.969 174.900 -0.025 0.000 0.978 1191 G CA 0.358 45.467 45.100 0.014 0.000 0.632 1191 G HN 0.385 nan 8.290 nan 0.000 0.537 1192 V N 2.690 122.572 119.914 -0.053 0.000 2.694 1192 V HA 0.242 4.361 4.120 -0.001 0.000 0.306 1192 V C 1.853 177.851 176.094 -0.161 0.000 1.054 1192 V CA 1.364 63.571 62.300 -0.155 0.000 1.161 1192 V CB 1.154 32.807 31.823 -0.283 0.000 0.916 1192 V HN 0.544 nan 8.190 nan 0.000 0.490 1193 M N 3.103 122.590 119.600 -0.188 0.000 2.557 1193 M HA 0.257 4.736 4.480 -0.001 0.000 0.262 1193 M C 0.578 176.736 176.300 -0.236 0.000 1.168 1193 M CA 0.601 55.779 55.300 -0.204 0.000 1.194 1193 M CB 0.144 32.631 32.600 -0.188 0.000 1.311 1193 M HN 0.717 nan 8.290 nan 0.000 0.489 1194 N N -0.721 117.830 118.700 -0.248 0.000 2.577 1194 N HA 0.359 5.098 4.740 -0.001 0.000 0.285 1194 N C -1.914 173.392 175.510 -0.339 0.000 1.309 1194 N CA -0.657 52.244 53.050 -0.250 0.000 0.798 1194 N CB 0.999 39.387 38.487 -0.165 0.000 1.463 1194 N HN 0.153 nan 8.380 nan 0.000 0.518 1195 Y N -0.950 119.134 120.300 -0.359 0.000 2.602 1195 Y HA 0.646 5.196 4.550 -0.001 0.000 0.330 1195 Y C 0.475 175.959 175.900 -0.693 0.000 1.114 1195 Y CA -0.385 57.421 58.100 -0.489 0.000 1.182 1195 Y CB 1.324 39.421 38.460 -0.605 0.000 1.305 1195 Y HN 0.667 nan 8.280 nan 0.000 0.502 1196 E N 0.575 120.576 120.200 -0.332 0.000 2.417 1196 E HA 0.199 4.548 4.350 -0.001 0.000 0.280 1196 E C -1.129 175.518 176.600 0.078 0.000 1.112 1196 E CA -0.256 56.025 56.400 -0.199 0.000 0.863 1196 E CB 1.405 31.059 29.700 -0.076 0.000 1.346 1196 E HN 0.770 nan 8.360 nan 0.000 0.443 1197 M N 0.507 120.234 119.600 0.212 0.000 2.491 1197 M HA 0.091 4.570 4.480 -0.001 0.000 0.259 1197 M C 0.861 177.246 176.300 0.140 0.000 1.163 1197 M CA 0.386 55.814 55.300 0.213 0.000 1.109 1197 M CB 0.604 33.371 32.600 0.277 0.000 1.353 1197 M HN 0.341 nan 8.290 nan 0.000 0.500 1198 E N -0.436 119.831 120.200 0.111 0.000 2.876 1198 E HA 0.173 4.522 4.350 -0.001 0.000 0.208 1198 E C 0.665 177.291 176.600 0.043 0.000 0.981 1198 E CA 0.376 56.822 56.400 0.077 0.000 1.174 1198 E CB -0.254 29.491 29.700 0.076 0.000 1.047 1198 E HN 0.294 nan 8.360 nan 0.000 0.477 1199 S N 0.141 115.863 115.700 0.037 0.000 2.446 1199 S HA 0.187 4.656 4.470 -0.001 0.000 0.225 1199 S C 2.061 176.669 174.600 0.015 0.000 1.016 1199 S CA 0.472 58.681 58.200 0.015 0.000 0.943 1199 S CB 0.097 63.299 63.200 0.004 0.000 0.786 1199 S HN 0.288 nan 8.310 nan 0.000 0.508 1200 A N 2.339 125.179 122.820 0.033 0.000 1.834 1200 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 1200 A C 2.431 180.049 177.584 0.058 0.000 1.203 1200 A CA 2.238 54.306 52.037 0.051 0.000 0.621 1200 A CB -1.815 17.231 19.000 0.076 0.000 0.841 1200 A HN 0.474 nan 8.150 nan 0.000 0.446 1201 T N -0.236 114.356 114.554 0.063 0.000 2.803 1201 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 1201 T C 1.796 176.453 174.700 -0.071 0.000 1.052 1201 T CA 1.614 63.745 62.100 0.050 0.000 1.136 1201 T CB -0.360 68.551 68.868 0.071 0.000 0.864 1201 T HN 0.317 nan 8.240 nan 0.000 0.467 1202 L N 0.723 121.898 121.223 -0.080 0.000 1.993 1202 L HA 0.143 4.483 4.340 -0.001 0.000 0.206 1202 L C 2.178 178.978 176.870 -0.116 0.000 1.074 1202 L CA 1.562 56.307 54.840 -0.158 0.000 0.746 1202 L CB -0.769 41.220 42.059 -0.117 0.000 0.896 1202 L HN 0.215 nan 8.230 nan 0.000 0.435 1203 L N -0.834 120.367 121.223 -0.036 0.000 2.013 1203 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 1203 L C 2.366 179.266 176.870 0.050 0.000 1.073 1203 L CA 1.964 56.809 54.840 0.009 0.000 0.753 1203 L CB -1.369 40.704 42.059 0.023 0.000 0.890 1203 L HN 0.343 nan 8.230 nan 0.000 0.432 1204 T N -0.362 114.237 114.554 0.075 0.000 2.674 1204 T HA -0.286 4.063 4.350 -0.001 0.000 0.265 1204 T C 1.825 176.565 174.700 0.067 0.000 1.039 1204 T CA 1.846 64.051 62.100 0.175 0.000 1.150 1204 T CB -0.263 68.731 68.868 0.211 0.000 0.864 1204 T HN 0.260 nan 8.240 nan 0.000 0.427 1205 M N 0.660 120.184 119.600 -0.127 0.000 2.082 1205 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 1205 M C 2.346 178.495 176.300 -0.251 0.000 1.071 1205 M CA 1.914 56.960 55.300 -0.424 0.000 1.103 1205 M CB -0.511 31.548 32.600 -0.901 0.000 1.307 1205 M HN 0.331 nan 8.290 nan 0.000 0.409 1206 C N 0.420 119.601 119.300 -0.199 0.000 2.435 1206 C HA -0.010 4.450 4.460 -0.001 0.000 0.279 1206 C C 2.938 177.936 174.990 0.012 0.000 1.321 1206 C CA 0.763 59.728 59.018 -0.088 0.000 1.752 1206 C CB -1.764 25.939 27.740 -0.062 0.000 1.959 1206 C HN 0.749 nan 8.230 nan 0.000 0.500 1207 A N 0.963 123.824 122.820 0.068 0.000 2.070 1207 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 1207 A C 2.065 179.758 177.584 0.181 0.000 1.159 1207 A CA 2.004 54.152 52.037 0.185 0.000 0.656 1207 A CB -0.472 18.719 19.000 0.317 0.000 0.800 1207 A HN 0.714 nan 8.150 nan 0.000 0.453 1208 S N -1.856 113.839 115.700 -0.008 0.000 2.602 1208 S HA 0.413 4.882 4.470 -0.001 0.000 0.240 1208 S C 0.371 174.928 174.600 -0.071 0.000 0.992 1208 S CA -0.505 57.591 58.200 -0.173 0.000 0.971 1208 S CB 0.044 62.915 63.200 -0.548 0.000 0.855 1208 S HN 0.625 nan 8.310 nan 0.000 0.481 1209 Q N -0.311 119.479 119.800 -0.016 0.000 3.323 1209 Q HA 0.543 4.882 4.340 -0.001 0.000 0.329 1209 Q C 1.443 177.459 176.000 0.027 0.000 0.939 1209 Q CA -0.778 55.027 55.803 0.002 0.000 0.828 1209 Q CB -0.357 28.377 28.738 -0.008 0.000 1.564 1209 Q HN 0.208 nan 8.270 nan 0.000 0.463 1210 G N 0.153 108.975 108.800 0.036 0.000 2.717 1210 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.224 1210 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.224 1210 G C 0.541 175.477 174.900 0.060 0.000 1.088 1210 G CA 1.678 46.807 45.100 0.049 0.000 0.734 1210 G HN 0.460 nan 8.290 nan 0.000 0.616 1211 L N -4.770 116.494 121.223 0.067 0.000 2.652 1211 L HA -0.140 4.200 4.340 -0.001 0.000 0.343 1211 L C 0.255 177.186 176.870 0.103 0.000 0.994 1211 L CA -0.477 54.411 54.840 0.080 0.000 1.206 1211 L CB -0.384 41.720 42.059 0.075 0.000 0.936 1211 L HN 0.490 nan 8.230 nan 0.000 0.402 1212 R N -0.817 119.740 120.500 0.096 0.000 1.639 1212 R HA 0.105 4.444 4.340 -0.001 0.000 0.381 1212 R C -0.743 175.639 176.300 0.136 0.000 1.282 1212 R CA 0.936 57.095 56.100 0.099 0.000 1.204 1212 R CB -0.946 29.399 30.300 0.076 0.000 3.444 1212 R HN 1.187 nan 8.270 nan 0.000 0.482 1213 A N 2.035 124.919 122.820 0.107 0.000 2.517 1213 A HA 0.794 5.114 4.320 -0.001 0.000 0.297 1213 A C -0.235 177.394 177.584 0.074 0.000 1.050 1213 A CA 0.049 52.154 52.037 0.113 0.000 0.694 1213 A CB 2.215 21.251 19.000 0.061 0.000 1.277 1213 A HN 0.790 nan 8.150 nan 0.000 0.400 1214 G N -0.268 108.578 108.800 0.075 0.000 2.600 1214 G HA2 0.788 4.747 3.960 -0.001 0.000 0.303 1214 G HA3 0.788 4.747 3.960 -0.001 0.000 0.303 1214 G C -1.003 173.920 174.900 0.039 0.000 1.253 1214 G CA -0.603 44.523 45.100 0.043 0.000 0.974 1214 G HN 1.547 nan 8.290 nan 0.000 0.483 1215 M N 1.194 120.808 119.600 0.024 0.000 2.310 1215 M HA 0.528 5.007 4.480 -0.001 0.000 0.242 1215 M C -1.890 174.419 176.300 0.016 0.000 1.000 1215 M CA -0.512 54.802 55.300 0.023 0.000 0.970 1215 M CB 1.290 33.900 32.600 0.017 0.000 2.191 1215 M HN 0.778 nan 8.290 nan 0.000 0.470 1216 V N 3.786 123.713 119.914 0.021 0.000 3.155 1216 V HA 1.118 5.237 4.120 -0.001 0.000 0.313 1216 V C -1.161 174.950 176.094 0.029 0.000 1.162 1216 V CA 0.339 62.651 62.300 0.020 0.000 1.048 1216 V CB 2.118 33.951 31.823 0.015 0.000 1.092 1216 V HN 1.498 nan 8.190 nan 0.000 0.447 1217 A N 1.490 124.329 122.820 0.032 0.000 2.490 1217 A HA 0.810 5.129 4.320 -0.001 0.000 0.292 1217 A C -0.554 177.057 177.584 0.045 0.000 1.047 1217 A CA -0.086 51.976 52.037 0.041 0.000 0.632 1217 A CB 0.718 19.742 19.000 0.040 0.000 1.323 1217 A HN 1.862 nan 8.150 nan 0.000 0.448 1218 G N -0.981 107.850 108.800 0.052 0.000 2.498 1218 G HA2 0.617 4.576 3.960 -0.001 0.000 0.312 1218 G HA3 0.617 4.576 3.960 -0.001 0.000 0.312 1218 G C -1.190 173.740 174.900 0.049 0.000 1.230 1218 G CA -0.515 44.616 45.100 0.052 0.000 0.968 1218 G HN 1.303 nan 8.290 nan 0.000 0.481 1219 V N 3.424 123.363 119.914 0.042 0.000 2.270 1219 V HA 0.153 4.272 4.120 -0.001 0.000 0.263 1219 V C 1.168 177.281 176.094 0.031 0.000 1.066 1219 V CA -0.595 61.727 62.300 0.035 0.000 0.857 1219 V CB 0.743 32.583 31.823 0.028 0.000 1.099 1219 V HN 0.749 nan 8.190 nan 0.000 0.476 1220 I N 2.539 123.135 120.570 0.045 0.000 3.793 1220 I HA 0.290 4.459 4.170 -0.001 0.000 0.315 1220 I C 0.208 176.351 176.117 0.044 0.000 1.275 1220 I CA 0.392 61.716 61.300 0.040 0.000 1.214 1220 I CB 0.226 38.256 38.000 0.050 0.000 1.018 1220 I HN 0.348 nan 8.210 nan 0.000 0.439 1221 V N 0.612 120.554 119.914 0.046 0.000 2.969 1221 V HA 0.473 4.593 4.120 -0.001 0.000 0.304 1221 V C -0.758 175.347 176.094 0.017 0.000 1.192 1221 V CA -0.841 61.484 62.300 0.042 0.000 0.962 1221 V CB 1.913 33.779 31.823 0.071 0.000 1.045 1221 V HN 0.291 nan 8.190 nan 0.000 0.428 1222 N N 2.323 121.024 118.700 0.001 0.000 2.483 1222 N HA 0.364 5.103 4.740 -0.001 0.000 0.267 1222 N C -0.049 175.447 175.510 -0.024 0.000 0.998 1222 N CA -0.635 52.400 53.050 -0.026 0.000 0.918 1222 N CB 2.043 40.510 38.487 -0.033 0.000 1.215 1222 N HN 0.679 nan 8.380 nan 0.000 0.500 1223 R N 1.957 122.436 120.500 -0.036 0.000 3.385 1223 R HA 0.060 4.399 4.340 -0.001 0.000 0.236 1223 R C 0.420 176.694 176.300 -0.043 0.000 1.663 1223 R CA 0.459 56.529 56.100 -0.050 0.000 1.444 1223 R CB 0.022 30.273 30.300 -0.082 0.000 1.218 1223 R HN 0.668 nan 8.270 nan 0.000 0.575 1224 T N -4.831 109.704 114.554 -0.032 0.000 3.482 1224 T HA -0.007 4.342 4.350 -0.001 0.000 0.195 1224 T C 0.205 174.896 174.700 -0.015 0.000 0.940 1224 T CA -0.672 61.413 62.100 -0.024 0.000 1.044 1224 T CB 0.092 68.943 68.868 -0.029 0.000 1.209 1224 T HN -0.121 nan 8.240 nan 0.000 0.318 1225 Q N 3.268 123.058 119.800 -0.017 0.000 2.504 1225 Q HA 0.087 4.426 4.340 -0.001 0.000 0.263 1225 Q C -0.438 175.561 176.000 -0.002 0.000 1.343 1225 Q CA 0.533 56.331 55.803 -0.008 0.000 0.924 1225 Q CB -0.445 28.286 28.738 -0.011 0.000 1.551 1225 Q HN 0.516 nan 8.270 nan 0.000 0.520 1226 Q N 1.906 121.708 119.800 0.003 0.000 2.296 1226 Q HA 0.179 4.518 4.340 -0.001 0.000 0.263 1226 Q C -0.038 175.968 176.000 0.010 0.000 1.026 1226 Q CA 0.091 55.899 55.803 0.009 0.000 0.912 1226 Q CB 0.876 29.621 28.738 0.012 0.000 1.198 1226 Q HN 0.437 nan 8.270 nan 0.000 0.407 1227 E N 2.126 122.332 120.200 0.011 0.000 2.312 1227 E HA 0.049 4.399 4.350 -0.001 0.000 0.245 1227 E C -1.258 175.349 176.600 0.011 0.000 1.121 1227 E CA -0.031 56.375 56.400 0.011 0.000 0.562 1227 E CB -0.637 29.068 29.700 0.008 0.000 1.042 1227 E HN 0.678 nan 8.360 nan 0.000 0.426 1228 I N 0.266 120.845 120.570 0.015 0.000 2.441 1228 I HA 0.806 4.975 4.170 -0.001 0.000 0.287 1228 I C -2.177 173.948 176.117 0.014 0.000 1.049 1228 I CA -1.108 60.202 61.300 0.017 0.000 1.381 1228 I CB 0.592 38.607 38.000 0.025 0.000 1.409 1228 I HN 0.141 nan 8.210 nan 0.000 0.523 1229 P HA 0.403 nan 4.420 nan 0.000 0.340 1229 P C -1.526 175.775 177.300 0.001 0.000 1.136 1229 P CA -0.875 62.230 63.100 0.008 0.000 0.834 1229 P CB 0.692 32.397 31.700 0.008 0.000 1.354 1230 N N -0.438 118.260 118.700 -0.004 0.000 2.508 1230 N HA 0.406 5.145 4.740 -0.001 0.000 0.253 1230 N C 0.601 176.101 175.510 -0.016 0.000 1.145 1230 N CA 1.007 54.051 53.050 -0.009 0.000 0.973 1230 N CB -0.906 37.573 38.487 -0.013 0.000 1.305 1230 N HN 0.618 nan 8.380 nan 0.000 0.506 1231 A N 3.271 126.085 122.820 -0.010 0.000 1.729 1231 A HA -0.251 4.068 4.320 -0.001 0.000 0.223 1231 A C 0.969 178.548 177.584 -0.008 0.000 0.557 1231 A CA 1.291 53.321 52.037 -0.011 0.000 1.140 1231 A CB -1.477 17.511 19.000 -0.019 0.000 1.438 1231 A HN 0.607 nan 8.150 nan 0.000 0.713 1232 E N -4.069 116.125 120.200 -0.010 0.000 1.415 1232 E HA 0.068 4.417 4.350 -0.001 0.000 0.197 1232 E C 0.793 177.388 176.600 -0.008 0.000 0.840 1232 E CA 1.012 57.409 56.400 -0.005 0.000 1.019 1232 E CB -0.555 29.142 29.700 -0.005 0.000 4.171 1232 E HN 0.872 nan 8.360 nan 0.000 0.637 1233 T N 1.469 116.011 114.554 -0.020 0.000 4.458 1233 T HA -0.494 3.856 4.350 -0.001 0.000 0.148 1233 T C 1.401 176.090 174.700 -0.018 0.000 1.722 1233 T CA 2.626 64.708 62.100 -0.030 0.000 0.995 1233 T CB -1.065 67.790 68.868 -0.022 0.000 1.125 1233 T HN 0.424 nan 8.240 nan 0.000 0.424 1234 M N 0.675 120.274 119.600 -0.001 0.000 7.314 1234 M HA -0.378 4.101 4.480 -0.001 0.000 0.295 1234 M C 1.752 178.056 176.300 0.008 0.000 0.480 1234 M CA 2.906 58.213 55.300 0.012 0.000 1.310 1234 M CB -1.489 31.120 32.600 0.016 0.000 0.427 1234 M HN 0.716 nan 8.290 nan 0.000 0.575 1235 K N 1.429 121.832 120.400 0.006 0.000 2.585 1235 K HA -0.094 4.225 4.320 -0.001 0.000 0.194 1235 K C 1.365 177.967 176.600 0.003 0.000 1.037 1235 K CA 1.811 58.103 56.287 0.007 0.000 0.964 1235 K CB -0.353 32.152 32.500 0.007 0.000 0.787 1235 K HN 0.741 nan 8.250 nan 0.000 0.488 1236 Q N 0.373 120.162 119.800 -0.019 0.000 2.259 1236 Q HA 0.051 4.390 4.340 -0.001 0.000 0.201 1236 Q C 1.629 177.599 176.000 -0.050 0.000 0.938 1236 Q CA 1.033 56.809 55.803 -0.045 0.000 0.872 1236 Q CB 0.195 28.869 28.738 -0.107 0.000 0.971 1236 Q HN 0.270 nan 8.270 nan 0.000 0.494 1237 T N 1.219 115.745 114.554 -0.048 0.000 2.915 1237 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 1237 T C 1.565 176.298 174.700 0.054 0.000 1.071 1237 T CA 1.322 63.418 62.100 -0.007 0.000 1.132 1237 T CB -0.071 68.794 68.868 -0.004 0.000 0.878 1237 T HN 0.352 nan 8.240 nan 0.000 0.479 1238 E N 0.898 121.124 120.200 0.043 0.000 2.085 1238 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 1238 E C 2.165 178.801 176.600 0.061 0.000 0.994 1238 E CA 1.521 57.949 56.400 0.046 0.000 0.801 1238 E CB -0.066 29.653 29.700 0.031 0.000 0.743 1238 E HN 0.369 nan 8.360 nan 0.000 0.453 1239 S N -0.533 115.218 115.700 0.086 0.000 2.383 1239 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 1239 S C 1.671 176.356 174.600 0.141 0.000 1.026 1239 S CA 0.845 59.110 58.200 0.108 0.000 0.981 1239 S CB -0.365 62.919 63.200 0.140 0.000 0.818 1239 S HN 0.449 nan 8.310 nan 0.000 0.472 1240 H N 0.288 119.357 119.070 -0.002 0.000 2.524 1240 H HA 0.167 4.723 4.556 -0.002 0.000 0.282 1240 H C 2.128 177.454 175.328 -0.003 0.000 1.016 1240 H CA 0.814 56.860 56.048 -0.004 0.000 1.270 1240 H CB 0.106 29.866 29.762 -0.003 0.000 1.394 1240 H HN 0.435 nan 8.280 nan 0.000 0.568 1241 A N 0.745 123.629 122.820 0.106 0.000 2.014 1241 A HA -0.017 4.302 4.320 -0.001 0.000 0.210 1241 A C 2.551 180.152 177.584 0.030 0.000 1.188 1241 A CA 0.687 52.758 52.037 0.058 0.000 0.731 1241 A CB -0.450 18.584 19.000 0.057 0.000 0.858 1241 A HN 0.241 nan 8.150 nan 0.000 0.464 1242 V N -1.293 118.637 119.914 0.027 0.000 2.358 1242 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 1242 V C 2.005 178.092 176.094 -0.013 0.000 1.047 1242 V CA 2.118 64.422 62.300 0.006 0.000 1.035 1242 V CB -1.088 30.735 31.823 0.001 0.000 0.658 1242 V HN 0.430 nan 8.190 nan 0.000 0.452 1243 K N 0.283 120.668 120.400 -0.024 0.000 2.034 1243 K HA -0.158 4.162 4.320 -0.001 0.000 0.214 1243 K C 2.220 178.795 176.600 -0.042 0.000 1.051 1243 K CA 2.212 58.470 56.287 -0.048 0.000 0.931 1243 K CB -0.516 31.930 32.500 -0.090 0.000 0.715 1243 K HN 0.418 nan 8.250 nan 0.000 0.446 1244 I N 0.884 121.431 120.570 -0.037 0.000 2.248 1244 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 1244 I C 2.413 178.517 176.117 -0.023 0.000 1.107 1244 I CA 1.173 62.454 61.300 -0.031 0.000 1.373 1244 I CB -1.240 36.748 38.000 -0.021 0.000 1.055 1244 I HN 0.021 nan 8.210 nan 0.000 0.418 1245 V N 1.102 121.007 119.914 -0.014 0.000 2.809 1245 V HA -0.141 3.978 4.120 -0.001 0.000 0.256 1245 V C 2.442 178.526 176.094 -0.016 0.000 1.080 1245 V CA 1.551 63.845 62.300 -0.010 0.000 1.102 1245 V CB -0.001 31.823 31.823 0.002 0.000 0.705 1245 V HN 0.359 nan 8.190 nan 0.000 0.475 1246 V N -2.310 117.590 119.914 -0.023 0.000 2.500 1246 V HA 0.028 4.147 4.120 -0.001 0.000 0.243 1246 V C 2.351 178.429 176.094 -0.027 0.000 1.039 1246 V CA 1.332 63.617 62.300 -0.025 0.000 1.053 1246 V CB -0.894 30.912 31.823 -0.029 0.000 0.695 1246 V HN 0.486 nan 8.190 nan 0.000 0.463 1247 E N 2.017 122.198 120.200 -0.031 0.000 2.160 1247 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 1247 E C 2.241 178.822 176.600 -0.032 0.000 0.991 1247 E CA 1.774 58.154 56.400 -0.034 0.000 0.810 1247 E CB -0.427 29.249 29.700 -0.040 0.000 0.742 1247 E HN 0.733 nan 8.360 nan 0.000 0.466 1248 A N 0.916 123.718 122.820 -0.030 0.000 2.081 1248 A HA 0.274 4.594 4.320 -0.001 0.000 0.214 1248 A C 2.242 179.809 177.584 -0.028 0.000 1.158 1248 A CA 0.970 52.988 52.037 -0.031 0.000 0.724 1248 A CB 0.002 18.985 19.000 -0.030 0.000 0.826 1248 A HN 0.225 nan 8.150 nan 0.000 0.463 1249 A N -0.684 122.121 122.820 -0.025 0.000 2.132 1249 A HA 0.113 4.433 4.320 -0.001 0.000 0.213 1249 A C 1.796 179.364 177.584 -0.027 0.000 1.154 1249 A CA 0.299 52.321 52.037 -0.025 0.000 0.753 1249 A CB -0.276 18.710 19.000 -0.024 0.000 0.826 1249 A HN 0.343 nan 8.150 nan 0.000 0.469 1250 R N 0.031 120.515 120.500 -0.026 0.000 3.385 1250 R HA 0.190 4.530 4.340 -0.001 0.000 0.236 1250 R C 0.336 176.621 176.300 -0.025 0.000 1.663 1250 R CA 0.175 56.260 56.100 -0.024 0.000 1.444 1250 R CB -0.301 29.985 30.300 -0.024 0.000 1.218 1250 R HN 0.470 nan 8.270 nan 0.000 0.575 1251 R N -1.906 118.578 120.500 -0.026 0.000 2.467 1251 R HA 0.074 4.413 4.340 -0.001 0.000 0.253 1251 R C 0.803 177.088 176.300 -0.026 0.000 0.910 1251 R CA -0.137 55.947 56.100 -0.027 0.000 1.167 1251 R CB 0.332 30.611 30.300 -0.034 0.000 1.748 1251 R HN 0.098 nan 8.270 nan 0.000 0.465 1252 L N 0.782 121.989 121.223 -0.026 0.000 2.470 1252 L HA 0.267 4.606 4.340 -0.001 0.000 0.219 1252 L C 0.720 177.576 176.870 -0.024 0.000 1.071 1252 L CA 0.547 55.373 54.840 -0.025 0.000 0.850 1252 L CB 0.195 42.238 42.059 -0.027 0.000 1.040 1252 L HN -0.017 nan 8.230 nan 0.000 0.475 1253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 1253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502