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 2zi5_1_A DATA FIRST_RESID 1020 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWX XXXXXXXXXX DATA SEQUENCE XXXXXXKNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNXXXXXA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 1020 R HA 0.000 nan 4.340 nan 0.000 0.208 1020 R C 0.000 176.289 176.300 -0.019 0.000 0.893 1020 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 1020 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 1021 I N 4.253 124.810 120.570 -0.021 0.000 2.282 1021 I HA 0.200 4.369 4.170 -0.000 0.000 0.290 1021 I C -0.432 175.645 176.117 -0.066 0.000 1.090 1021 I CA -0.176 61.106 61.300 -0.029 0.000 1.231 1021 I CB 0.970 38.966 38.000 -0.007 0.000 1.434 1021 I HN 0.035 nan 8.210 nan 0.000 0.487 1022 K N 5.796 126.134 120.400 -0.103 0.000 2.326 1022 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 1022 K C -0.474 175.967 176.600 -0.265 0.000 1.018 1022 K CA -0.145 56.044 56.287 -0.162 0.000 0.962 1022 K CB 0.726 33.122 32.500 -0.174 0.000 0.953 1022 K HN 0.384 nan 8.250 nan 0.000 0.475 1023 K N 2.905 123.133 120.400 -0.286 0.000 2.413 1023 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 1023 K C -0.810 175.509 176.600 -0.468 0.000 0.946 1023 K CA -0.510 55.474 56.287 -0.504 0.000 0.823 1023 K CB 1.338 33.547 32.500 -0.485 0.000 1.109 1023 K HN 0.246 nan 8.250 nan 0.000 0.427 1024 I N 1.437 121.640 120.570 -0.612 0.000 2.474 1024 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 1024 I C -0.285 175.668 176.117 -0.274 0.000 1.005 1024 I CA -0.603 60.478 61.300 -0.366 0.000 1.113 1024 I CB 1.927 39.680 38.000 -0.411 0.000 1.289 1024 I HN 0.576 nan 8.210 nan 0.000 0.436 1025 S N 5.906 121.589 115.700 -0.028 0.000 2.462 1025 S HA 0.536 5.006 4.470 -0.000 0.000 0.294 1025 S C -0.277 174.416 174.600 0.155 0.000 1.144 1025 S CA -0.596 57.678 58.200 0.124 0.000 1.088 1025 S CB 0.519 63.867 63.200 0.248 0.000 1.009 1025 S HN 0.277 nan 8.310 nan 0.000 0.484 1026 I N 5.172 125.861 120.570 0.199 0.000 2.322 1026 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 1026 I C 0.659 176.889 176.117 0.187 0.000 1.060 1026 I CA -0.200 61.204 61.300 0.173 0.000 1.309 1026 I CB 0.385 38.495 38.000 0.182 0.000 1.415 1026 I HN 0.588 nan 8.210 nan 0.000 0.492 1027 E N 3.832 124.133 120.200 0.167 0.000 2.264 1027 E HA 0.862 5.212 4.350 -0.000 0.000 0.260 1027 E C 0.024 176.756 176.600 0.220 0.000 0.961 1027 E CA -0.705 55.841 56.400 0.243 0.000 0.834 1027 E CB 2.674 32.498 29.700 0.208 0.000 1.230 1027 E HN 0.741 nan 8.360 nan 0.000 0.412 1028 G N 1.228 110.156 108.800 0.214 0.000 2.352 1028 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.303 1028 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.303 1028 G C -0.540 174.308 174.900 -0.087 0.000 1.593 1028 G CA -0.967 44.096 45.100 -0.063 0.000 0.963 1028 G HN 0.326 nan 8.290 nan 0.000 0.685 1029 N N -0.810 117.721 118.700 -0.282 0.000 2.174 1029 N HA 0.053 4.793 4.740 -0.000 0.000 0.215 1029 N C 1.071 176.662 175.510 0.136 0.000 1.322 1029 N CA 0.073 53.136 53.050 0.021 0.000 0.880 1029 N CB 0.071 38.585 38.487 0.044 0.000 1.090 1029 N HN 0.499 nan 8.380 nan 0.000 0.436 1030 I N 1.105 121.786 120.570 0.184 0.000 2.710 1030 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 1030 I C 1.349 177.553 176.117 0.145 0.000 1.181 1030 I CA 0.489 61.910 61.300 0.203 0.000 1.430 1030 I CB 0.175 38.318 38.000 0.237 0.000 1.367 1030 I HN 0.656 nan 8.210 nan 0.000 0.577 1031 A N 4.465 127.366 122.820 0.134 0.000 2.816 1031 A HA -0.262 4.057 4.320 -0.000 0.000 0.270 1031 A C 1.678 179.311 177.584 0.082 0.000 1.413 1031 A CA 1.008 53.106 52.037 0.102 0.000 0.866 1031 A CB -1.902 17.161 19.000 0.105 0.000 1.032 1031 A HN 1.057 nan 8.150 nan 0.000 0.642 1032 A N -1.545 121.325 122.820 0.083 0.000 2.066 1032 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 1032 A C 2.474 180.118 177.584 0.100 0.000 1.157 1032 A CA 1.950 54.025 52.037 0.064 0.000 0.670 1032 A CB -0.426 18.588 19.000 0.024 0.000 0.804 1032 A HN 2.711 nan 8.150 nan 0.000 0.453 1033 G N -1.209 107.661 108.800 0.116 0.000 2.173 1033 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.142 1033 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.142 1033 G C 0.792 175.836 174.900 0.241 0.000 1.019 1033 G CA 0.389 45.597 45.100 0.181 0.000 0.699 1033 G HN 0.427 nan 8.290 nan 0.000 0.495 1034 K N 0.691 121.191 120.400 0.166 0.000 2.063 1034 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 1034 K C 2.557 179.253 176.600 0.161 0.000 1.048 1034 K CA 1.615 58.001 56.287 0.166 0.000 0.928 1034 K CB -0.249 32.337 32.500 0.143 0.000 0.713 1034 K HN 0.305 nan 8.250 nan 0.000 0.442 1035 S N 0.267 116.041 115.700 0.123 0.000 2.447 1035 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 1035 S C 1.800 176.452 174.600 0.085 0.000 1.006 1035 S CA 1.426 59.678 58.200 0.087 0.000 0.957 1035 S CB -0.211 63.026 63.200 0.063 0.000 0.773 1035 S HN 0.262 nan 8.310 nan 0.000 0.507 1036 T N 0.781 115.413 114.554 0.131 0.000 2.851 1036 T HA 0.092 4.442 4.350 -0.000 0.000 0.262 1036 T C 1.207 176.039 174.700 0.221 0.000 1.043 1036 T CA 0.857 63.036 62.100 0.131 0.000 1.140 1036 T CB -0.349 68.560 68.868 0.068 0.000 0.872 1036 T HN 0.480 nan 8.240 nan 0.000 0.446 1037 F N 1.325 121.355 119.950 0.133 0.000 2.206 1037 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 1037 F C 2.155 177.863 175.800 -0.154 0.000 1.090 1037 F CA 0.317 58.326 58.000 0.016 0.000 1.323 1037 F CB -0.414 38.535 39.000 -0.084 0.000 1.028 1037 F HN -0.105 nan 8.300 nan 0.000 0.492 1038 V N 0.016 119.867 119.914 -0.106 0.000 2.871 1038 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 1038 V C 1.694 177.667 176.094 -0.203 0.000 1.082 1038 V CA 1.894 64.046 62.300 -0.246 0.000 1.105 1038 V CB -0.668 31.110 31.823 -0.075 0.000 0.713 1038 V HN 0.355 nan 8.190 nan 0.000 0.473 1039 N N -0.277 118.350 118.700 -0.121 0.000 2.251 1039 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 1039 N C 1.849 177.274 175.510 -0.141 0.000 1.019 1039 N CA 0.870 53.868 53.050 -0.086 0.000 0.862 1039 N CB 0.009 38.475 38.487 -0.035 0.000 0.992 1039 N HN 0.332 nan 8.380 nan 0.000 0.429 1040 I N 1.229 121.667 120.570 -0.221 0.000 2.118 1040 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 1040 I C 1.862 177.734 176.117 -0.409 0.000 1.070 1040 I CA 1.346 62.413 61.300 -0.387 0.000 1.327 1040 I CB -0.256 37.407 38.000 -0.561 0.000 1.034 1040 I HN 0.166 nan 8.210 nan 0.000 0.405 1041 L N 0.550 121.464 121.223 -0.515 0.000 2.131 1041 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 1041 L C 2.532 179.428 176.870 0.043 0.000 1.092 1041 L CA 1.294 55.929 54.840 -0.342 0.000 0.759 1041 L CB -0.548 40.971 42.059 -0.901 0.000 0.903 1041 L HN 0.238 nan 8.230 nan 0.000 0.435 1042 K N 0.119 120.487 120.400 -0.053 0.000 2.211 1042 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 1042 K C 1.751 178.392 176.600 0.068 0.000 1.050 1042 K CA 1.092 57.415 56.287 0.059 0.000 0.945 1042 K CB 0.124 32.629 32.500 0.008 0.000 0.732 1042 K HN 0.414 nan 8.250 nan 0.000 0.451 1043 Q N 0.062 119.870 119.800 0.013 0.000 2.360 1043 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 1043 Q C 1.364 177.354 176.000 -0.017 0.000 0.915 1043 Q CA 0.318 56.122 55.803 0.002 0.000 0.943 1043 Q CB 0.448 29.181 28.738 -0.008 0.000 1.064 1043 Q HN 0.369 nan 8.270 nan 0.000 0.511 1044 L N -0.482 120.722 121.223 -0.033 0.000 2.616 1044 L HA 0.225 4.565 4.340 -0.000 0.000 0.229 1044 L C 0.634 177.311 176.870 -0.321 0.000 1.110 1044 L CA -0.065 54.691 54.840 -0.141 0.000 0.884 1044 L CB 0.741 42.718 42.059 -0.136 0.000 1.115 1044 L HN -0.087 nan 8.230 nan 0.000 0.481 1045 S N -0.930 114.593 115.700 -0.295 0.000 2.548 1045 S HA 0.240 4.710 4.470 -0.000 0.000 0.278 1045 S C 0.058 174.572 174.600 -0.144 0.000 1.150 1045 S CA -0.565 57.402 58.200 -0.388 0.000 0.907 1045 S CB 1.314 63.926 63.200 -0.979 0.000 1.108 1045 S HN 0.069 nan 8.310 nan 0.000 0.459 1046 E N 2.482 122.617 120.200 -0.108 0.000 2.338 1046 E HA -0.025 4.325 4.350 -0.000 0.000 0.197 1046 E C 0.495 177.107 176.600 0.020 0.000 1.007 1046 E CA 1.118 57.503 56.400 -0.024 0.000 0.849 1046 E CB -0.266 29.416 29.700 -0.029 0.000 0.774 1046 E HN 0.717 nan 8.360 nan 0.000 0.506 1047 D N -0.999 119.395 120.400 -0.011 0.000 2.349 1047 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 1047 D C -0.553 175.954 176.300 0.345 0.000 1.029 1047 D CA 0.348 54.413 54.000 0.108 0.000 0.879 1047 D CB 0.089 40.940 40.800 0.085 0.000 0.906 1047 D HN 0.125 nan 8.370 nan 0.000 0.528 1048 W N 2.265 123.605 121.300 0.066 0.000 2.411 1048 W HA 0.400 5.060 4.660 -0.000 0.000 0.317 1048 W C 0.020 176.605 176.519 0.109 0.000 1.030 1048 W CA -1.109 56.314 57.345 0.131 0.000 1.239 1048 W CB 0.695 30.249 29.460 0.157 0.000 1.304 1048 W HN -0.236 nan 8.180 nan 0.000 0.437 1049 E N 1.966 122.357 120.200 0.317 0.000 2.320 1049 E HA 0.669 5.019 4.350 -0.000 0.000 0.264 1049 E C -0.832 175.900 176.600 0.219 0.000 0.923 1049 E CA -1.174 55.352 56.400 0.210 0.000 0.796 1049 E CB 2.704 32.492 29.700 0.147 0.000 1.262 1049 E HN 0.177 nan 8.360 nan 0.000 0.428 1050 V N -2.152 117.866 119.914 0.173 0.000 3.007 1050 V HA 0.706 4.825 4.120 -0.000 0.000 0.311 1050 V C -0.940 175.260 176.094 0.176 0.000 1.120 1050 V CA -0.866 61.549 62.300 0.192 0.000 0.980 1050 V CB 1.916 33.825 31.823 0.142 0.000 1.033 1050 V HN 0.470 nan 8.190 nan 0.000 0.429 1051 V N 3.681 123.740 119.914 0.241 0.000 2.376 1051 V HA 0.811 4.931 4.120 -0.000 0.000 0.287 1051 V C -2.770 173.402 176.094 0.131 0.000 1.015 1051 V CA -1.814 60.587 62.300 0.167 0.000 0.834 1051 V CB 1.868 33.779 31.823 0.147 0.000 1.001 1051 V HN 0.994 nan 8.190 nan 0.000 0.428 1052 P HA 0.320 nan 4.420 nan 0.000 0.292 1052 P C -0.446 176.831 177.300 -0.038 0.000 1.287 1052 P CA -0.201 62.918 63.100 0.032 0.000 0.800 1052 P CB 1.147 32.858 31.700 0.019 0.000 0.945 1053 E N 4.870 125.038 120.200 -0.053 0.000 2.480 1053 E HA 0.006 4.356 4.350 -0.000 0.000 0.258 1053 E C -1.759 174.672 176.600 -0.282 0.000 0.984 1053 E CA -1.305 55.002 56.400 -0.155 0.000 0.930 1053 E CB -0.041 29.594 29.700 -0.108 0.000 0.936 1053 E HN 0.281 nan 8.360 nan 0.000 0.466 1054 P HA -0.217 nan 4.420 nan 0.000 0.216 1054 P C 1.227 177.750 177.300 -1.295 0.000 1.150 1054 P CA 0.833 63.505 63.100 -0.713 0.000 0.843 1054 P CB 0.132 31.395 31.700 -0.727 0.000 0.787 1055 V N 0.050 119.239 119.914 -1.209 0.000 2.392 1055 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 1055 V C 2.439 178.313 176.094 -0.365 0.000 1.059 1055 V CA 2.116 63.856 62.300 -0.934 0.000 1.051 1055 V CB -1.739 29.824 31.823 -0.434 0.000 0.658 1055 V HN 0.127 nan 8.190 nan 0.000 0.455 1056 A N 0.046 122.703 122.820 -0.273 0.000 1.873 1056 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 1056 A C 2.386 179.938 177.584 -0.054 0.000 1.193 1056 A CA 2.315 54.296 52.037 -0.092 0.000 0.629 1056 A CB -0.662 18.302 19.000 -0.060 0.000 0.826 1056 A HN 0.470 nan 8.150 nan 0.000 0.447 1057 R N -1.680 118.744 120.500 -0.127 0.000 2.139 1057 R HA -0.171 4.168 4.340 -0.000 0.000 0.243 1057 R C 0.280 176.699 176.300 0.198 0.000 1.145 1057 R CA 1.173 57.271 56.100 -0.003 0.000 0.976 1057 R CB -0.127 30.146 30.300 -0.045 0.000 0.866 1057 R HN 0.679 nan 8.270 nan 0.000 0.449 1077 N N 0.662 119.239 118.700 -0.205 0.000 2.396 1077 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 1077 N C 1.461 176.755 175.510 -0.359 0.000 1.028 1077 N CA 1.285 54.176 53.050 -0.264 0.000 0.893 1077 N CB 0.219 38.531 38.487 -0.292 0.000 0.967 1077 N HN 0.441 nan 8.380 nan 0.000 0.440 1078 G N 0.486 108.968 108.800 -0.529 0.000 2.432 1078 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 1078 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 1078 G C 1.507 175.906 174.900 -0.836 0.000 1.135 1078 G CA 0.948 45.258 45.100 -1.316 0.000 0.767 1078 G HN 0.367 nan 8.290 nan 0.000 0.550 1079 G N 0.277 108.809 108.800 -0.447 0.000 2.430 1079 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 1079 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 1079 G C 1.602 176.453 174.900 -0.082 0.000 1.146 1079 G CA 0.791 45.820 45.100 -0.120 0.000 0.793 1079 G HN 0.518 nan 8.290 nan 0.000 0.537 1080 N N -0.421 118.183 118.700 -0.159 0.000 2.173 1080 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 1080 N C 2.145 177.528 175.510 -0.212 0.000 1.025 1080 N CA 0.802 53.749 53.050 -0.170 0.000 0.852 1080 N CB -0.043 38.319 38.487 -0.209 0.000 0.998 1080 N HN 0.099 nan 8.380 nan 0.000 0.427 1081 V N 1.219 120.999 119.914 -0.223 0.000 2.343 1081 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 1081 V C 2.056 178.208 176.094 0.097 0.000 1.051 1081 V CA 1.302 63.502 62.300 -0.165 0.000 1.036 1081 V CB -0.325 31.453 31.823 -0.074 0.000 0.654 1081 V HN 0.288 nan 8.190 nan 0.000 0.451 1082 L N 0.036 121.413 121.223 0.256 0.000 2.083 1082 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 1082 L C 2.420 179.355 176.870 0.109 0.000 1.083 1082 L CA 2.552 57.612 54.840 0.367 0.000 0.752 1082 L CB -0.713 41.681 42.059 0.560 0.000 0.899 1082 L HN 0.431 nan 8.230 nan 0.000 0.433 1083 Q N -1.202 118.664 119.800 0.109 0.000 2.079 1083 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 1083 Q C 2.188 178.214 176.000 0.044 0.000 0.974 1083 Q CA 2.032 57.911 55.803 0.127 0.000 0.840 1083 Q CB -0.092 28.674 28.738 0.047 0.000 0.898 1083 Q HN 0.582 nan 8.270 nan 0.000 0.430 1084 M N -0.760 118.765 119.600 -0.126 0.000 2.229 1084 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 1084 M C 2.087 178.357 176.300 -0.051 0.000 1.063 1084 M CA 0.918 56.078 55.300 -0.232 0.000 1.114 1084 M CB -0.168 31.903 32.600 -0.881 0.000 1.387 1084 M HN 0.272 nan 8.290 nan 0.000 0.420 1085 M N -0.275 119.250 119.600 -0.124 0.000 2.296 1085 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 1085 M C 1.417 177.583 176.300 -0.224 0.000 1.064 1085 M CA 1.846 57.025 55.300 -0.202 0.000 1.109 1085 M CB -0.558 31.639 32.600 -0.672 0.000 1.396 1085 M HN 0.218 nan 8.290 nan 0.000 0.430 1086 Y N -0.880 119.359 120.300 -0.103 0.000 2.475 1086 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 1086 Y C 2.238 178.123 175.900 -0.026 0.000 1.121 1086 Y CA 0.727 58.783 58.100 -0.074 0.000 1.257 1086 Y CB 0.003 38.428 38.460 -0.058 0.000 1.026 1086 Y HN 0.202 nan 8.280 nan 0.000 0.555 1087 E N 0.635 120.924 120.200 0.148 0.000 2.051 1087 E HA -0.042 4.308 4.350 -0.000 0.000 0.189 1087 E C 0.437 177.110 176.600 0.120 0.000 0.979 1087 E CA 1.046 57.521 56.400 0.124 0.000 0.803 1087 E CB 0.261 30.035 29.700 0.123 0.000 0.761 1087 E HN 0.049 nan 8.360 nan 0.000 0.451 1088 K N -0.509 119.991 120.400 0.167 0.000 3.200 1088 K HA 0.155 4.474 4.320 -0.000 0.000 0.179 1088 K C -2.359 174.320 176.600 0.131 0.000 1.153 1088 K CA -0.865 55.505 56.287 0.138 0.000 0.836 1088 K CB 1.083 33.679 32.500 0.160 0.000 1.051 1088 K HN -0.096 nan 8.250 nan 0.000 0.594 1089 P HA -0.203 nan 4.420 nan 0.000 0.222 1089 P C 0.734 178.051 177.300 0.029 0.000 1.147 1089 P CA 1.009 64.132 63.100 0.037 0.000 0.790 1089 P CB 0.302 31.979 31.700 -0.038 0.000 0.780 1090 E N 0.445 120.645 120.200 -0.000 0.000 2.478 1090 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 1090 E C 1.864 178.424 176.600 -0.067 0.000 1.046 1090 E CA 0.649 57.036 56.400 -0.022 0.000 0.870 1090 E CB -0.203 29.477 29.700 -0.032 0.000 0.818 1090 E HN 0.082 nan 8.360 nan 0.000 0.527 1091 R N -0.091 120.337 120.500 -0.119 0.000 2.167 1091 R HA 0.088 4.428 4.340 -0.000 0.000 0.201 1091 R C 0.767 176.800 176.300 -0.445 0.000 1.024 1091 R CA 0.912 56.790 56.100 -0.370 0.000 1.053 1091 R CB -0.508 29.457 30.300 -0.559 0.000 0.987 1091 R HN 0.221 nan 8.270 nan 0.000 0.493 1092 W N -0.196 121.132 121.300 0.047 0.000 3.008 1092 W HA 0.384 5.044 4.660 -0.000 0.000 0.355 1092 W C 1.554 178.140 176.519 0.112 0.000 1.095 1092 W CA -0.297 57.094 57.345 0.077 0.000 1.738 1092 W CB 0.709 30.199 29.460 0.049 0.000 1.091 1092 W HN -0.041 nan 8.180 nan 0.000 0.574 1093 S N 0.654 116.505 115.700 0.251 0.000 2.368 1093 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 1093 S C 1.534 176.273 174.600 0.231 0.000 1.029 1093 S CA 1.148 59.470 58.200 0.203 0.000 0.988 1093 S CB -0.486 62.787 63.200 0.122 0.000 0.838 1093 S HN 0.358 nan 8.310 nan 0.000 0.462 1094 F N 2.473 122.484 119.950 0.103 0.000 2.171 1094 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 1094 F C 2.376 178.240 175.800 0.107 0.000 1.090 1094 F CA 1.496 59.540 58.000 0.073 0.000 1.293 1094 F CB -0.696 38.331 39.000 0.046 0.000 1.013 1094 F HN 0.105 nan 8.300 nan 0.000 0.486 1095 T N 0.273 114.974 114.554 0.245 0.000 2.857 1095 T HA -0.156 4.193 4.350 -0.000 0.000 0.266 1095 T C 1.666 176.460 174.700 0.158 0.000 1.048 1095 T CA 1.366 63.581 62.100 0.191 0.000 1.139 1095 T CB -0.640 68.488 68.868 0.434 0.000 0.874 1095 T HN 0.354 nan 8.240 nan 0.000 0.455 1096 F N 2.055 122.078 119.950 0.122 0.000 2.102 1096 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 1096 F C 2.564 178.423 175.800 0.097 0.000 1.105 1096 F CA 1.213 59.295 58.000 0.136 0.000 1.239 1096 F CB -0.179 38.888 39.000 0.112 0.000 0.991 1096 F HN -0.030 nan 8.300 nan 0.000 0.474 1097 Q N 0.161 120.050 119.800 0.148 0.000 2.084 1097 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 1097 Q C 2.195 178.215 176.000 0.033 0.000 0.978 1097 Q CA 2.098 57.926 55.803 0.042 0.000 0.844 1097 Q CB -1.204 27.445 28.738 -0.148 0.000 0.898 1097 Q HN 0.415 nan 8.270 nan 0.000 0.426 1098 T N 1.124 115.576 114.554 -0.171 0.000 2.486 1098 T HA -0.232 4.118 4.350 -0.000 0.000 0.257 1098 T C 1.603 176.294 174.700 -0.014 0.000 1.175 1098 T CA 1.717 63.603 62.100 -0.357 0.000 1.207 1098 T CB -0.886 67.636 68.868 -0.576 0.000 0.864 1098 T HN 0.249 nan 8.240 nan 0.000 0.405 1099 Y N 2.237 122.451 120.300 -0.143 0.000 2.181 1099 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 1099 Y C 2.565 178.479 175.900 0.022 0.000 1.179 1099 Y CA 0.812 58.883 58.100 -0.048 0.000 1.179 1099 Y CB -1.084 37.316 38.460 -0.101 0.000 0.973 1099 Y HN 0.250 nan 8.280 nan 0.000 0.519 1100 A N -1.551 121.199 122.820 -0.118 0.000 1.898 1100 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 1100 A C 2.566 180.059 177.584 -0.151 0.000 1.181 1100 A CA 1.520 53.380 52.037 -0.294 0.000 0.620 1100 A CB -1.636 17.075 19.000 -0.482 0.000 0.819 1100 A HN 0.635 nan 8.150 nan 0.000 0.442 1101 C N -0.971 118.360 119.300 0.051 0.000 2.457 1101 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 1101 C C 2.517 177.591 174.990 0.141 0.000 1.309 1101 C CA 1.099 60.203 59.018 0.143 0.000 1.735 1101 C CB -1.322 26.642 27.740 0.374 0.000 1.992 1101 C HN 0.631 nan 8.230 nan 0.000 0.493 1102 L N 0.517 121.893 121.223 0.256 0.000 2.313 1102 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 1102 L C 2.321 179.201 176.870 0.016 0.000 1.119 1102 L CA 1.798 56.738 54.840 0.167 0.000 0.809 1102 L CB -0.446 41.794 42.059 0.302 0.000 0.933 1102 L HN 0.202 nan 8.230 nan 0.000 0.449 1103 S N -0.324 115.338 115.700 -0.063 0.000 2.423 1103 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 1103 S C 1.992 176.496 174.600 -0.160 0.000 1.014 1103 S CA 1.094 59.205 58.200 -0.148 0.000 0.965 1103 S CB -0.295 62.732 63.200 -0.288 0.000 0.785 1103 S HN 0.505 nan 8.310 nan 0.000 0.495 1104 R N 1.017 121.412 120.500 -0.174 0.000 2.062 1104 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 1104 R C 2.171 178.351 176.300 -0.201 0.000 1.125 1104 R CA 0.982 56.965 56.100 -0.195 0.000 0.966 1104 R CB -0.329 29.862 30.300 -0.181 0.000 0.861 1104 R HN 0.323 nan 8.270 nan 0.000 0.433 1105 I N 0.817 121.288 120.570 -0.165 0.000 2.151 1105 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 1105 I C 2.415 178.425 176.117 -0.177 0.000 1.080 1105 I CA 1.649 62.839 61.300 -0.184 0.000 1.339 1105 I CB -0.176 37.736 38.000 -0.147 0.000 1.039 1105 I HN 0.271 nan 8.210 nan 0.000 0.409 1106 R N 0.405 120.822 120.500 -0.139 0.000 2.090 1106 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 1106 R C 2.446 178.683 176.300 -0.105 0.000 1.110 1106 R CA 1.204 57.233 56.100 -0.117 0.000 0.973 1106 R CB -0.458 29.793 30.300 -0.081 0.000 0.869 1106 R HN 0.336 nan 8.270 nan 0.000 0.440 1107 A N 1.424 124.176 122.820 -0.113 0.000 1.917 1107 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 1107 A C 2.043 179.554 177.584 -0.122 0.000 1.182 1107 A CA 1.512 53.488 52.037 -0.102 0.000 0.633 1107 A CB -0.433 18.498 19.000 -0.115 0.000 0.819 1107 A HN 0.351 nan 8.150 nan 0.000 0.448 1108 Q N -0.773 118.897 119.800 -0.215 0.000 2.172 1108 Q HA 0.088 4.428 4.340 -0.000 0.000 0.200 1108 Q C 2.040 177.948 176.000 -0.154 0.000 0.964 1108 Q CA 0.884 56.509 55.803 -0.296 0.000 0.855 1108 Q CB -0.186 28.115 28.738 -0.728 0.000 0.918 1108 Q HN 0.648 nan 8.270 nan 0.000 0.444 1109 L N 0.099 121.241 121.223 -0.135 0.000 2.141 1109 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 1109 L C 2.387 179.234 176.870 -0.039 0.000 1.094 1109 L CA 0.746 55.542 54.840 -0.073 0.000 0.763 1109 L CB -0.442 41.568 42.059 -0.082 0.000 0.908 1109 L HN 0.230 nan 8.230 nan 0.000 0.437 1110 A N -0.752 122.042 122.820 -0.043 0.000 1.930 1110 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 1110 A C 2.467 180.054 177.584 0.004 0.000 1.175 1110 A CA 1.975 54.001 52.037 -0.017 0.000 0.627 1110 A CB -0.412 18.577 19.000 -0.018 0.000 0.815 1110 A HN 0.376 nan 8.150 nan 0.000 0.443 1111 S N -0.320 115.387 115.700 0.013 0.000 2.387 1111 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 1111 S C 1.614 176.251 174.600 0.061 0.000 1.026 1111 S CA 0.765 58.993 58.200 0.047 0.000 0.972 1111 S CB -0.314 62.932 63.200 0.077 0.000 0.814 1111 S HN 0.365 nan 8.310 nan 0.000 0.477 1112 L N 2.455 123.717 121.223 0.064 0.000 2.456 1112 L HA -0.025 4.315 4.340 -0.000 0.000 0.225 1112 L C 0.399 177.296 176.870 0.045 0.000 1.142 1112 L CA 1.327 56.209 54.840 0.070 0.000 0.796 1112 L CB -1.391 40.706 42.059 0.063 0.000 0.920 1112 L HN 0.330 nan 8.230 nan 0.000 0.446 1120 E N 0.250 120.455 120.200 0.009 0.000 2.033 1120 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 1120 E C 0.729 177.338 176.600 0.015 0.000 0.979 1120 E CA 1.510 57.914 56.400 0.007 0.000 0.802 1120 E CB -0.363 29.335 29.700 -0.002 0.000 0.763 1120 E HN 0.617 nan 8.360 nan 0.000 0.449 1121 K N 1.283 121.699 120.400 0.028 0.000 2.682 1121 K HA 0.393 4.713 4.320 -0.000 0.000 0.189 1121 K C -2.929 173.721 176.600 0.084 0.000 1.062 1121 K CA -1.960 54.354 56.287 0.045 0.000 0.997 1121 K CB 1.642 34.173 32.500 0.051 0.000 1.405 1121 K HN 0.062 nan 8.250 nan 0.000 0.588 1122 P HA -0.012 nan 4.420 nan 0.000 0.266 1122 P C -0.553 176.787 177.300 0.068 0.000 1.195 1122 P CA -0.165 62.986 63.100 0.086 0.000 0.768 1122 P CB 0.762 32.489 31.700 0.046 0.000 0.838 1123 V N 4.279 124.257 119.914 0.106 0.000 2.623 1123 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 1123 V C -0.582 175.403 176.094 -0.182 0.000 1.054 1123 V CA -0.540 61.682 62.300 -0.130 0.000 0.882 1123 V CB 2.029 33.701 31.823 -0.250 0.000 1.002 1123 V HN 0.297 nan 8.190 nan 0.000 0.424 1124 L N 5.328 126.353 121.223 -0.331 0.000 2.316 1124 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 1124 L C -0.964 175.632 176.870 -0.458 0.000 1.006 1124 L CA 0.052 54.768 54.840 -0.206 0.000 0.836 1124 L CB 0.941 42.966 42.059 -0.058 0.000 1.221 1124 L HN 0.466 nan 8.230 nan 0.000 0.418 1125 F N 5.029 124.856 119.950 -0.204 0.000 2.420 1125 F HA 0.413 4.940 4.527 -0.000 0.000 0.352 1125 F C 0.118 175.874 175.800 -0.073 0.000 1.108 1125 F CA -0.078 57.785 58.000 -0.228 0.000 1.162 1125 F CB 0.375 39.259 39.000 -0.193 0.000 1.118 1125 F HN 0.247 nan 8.300 nan 0.000 0.510 1126 F N 1.002 121.035 119.950 0.139 0.000 2.371 1126 F HA 0.247 4.774 4.527 -0.000 0.000 0.329 1126 F C 0.875 176.753 175.800 0.130 0.000 1.107 1126 F CA -0.976 57.089 58.000 0.108 0.000 1.137 1126 F CB 0.696 39.741 39.000 0.075 0.000 1.214 1126 F HN 0.421 nan 8.300 nan 0.000 0.536 1127 E N 3.738 124.115 120.200 0.295 0.000 1.892 1127 E HA 0.209 4.559 4.350 -0.000 0.000 0.271 1127 E C -0.357 176.363 176.600 0.200 0.000 1.146 1127 E CA 0.050 56.571 56.400 0.201 0.000 1.096 1127 E CB 0.034 29.809 29.700 0.126 0.000 1.155 1127 E HN 0.579 nan 8.360 nan 0.000 0.458 1128 R N -0.541 120.117 120.500 0.264 0.000 4.182 1128 R HA -0.149 4.191 4.340 -0.000 0.000 0.314 1128 R C -0.824 175.653 176.300 0.296 0.000 0.241 1128 R CA 0.613 56.888 56.100 0.292 0.000 1.046 1128 R CB -1.218 29.246 30.300 0.273 0.000 1.184 1128 R HN 0.580 nan 8.270 nan 0.000 0.463 1129 S N -1.532 114.332 115.700 0.273 0.000 2.794 1129 S HA 0.539 5.009 4.470 -0.000 0.000 0.299 1129 S C 0.844 175.448 174.600 0.006 0.000 1.179 1129 S CA -0.432 57.873 58.200 0.175 0.000 0.838 1129 S CB 1.643 65.057 63.200 0.356 0.000 1.206 1129 S HN 0.888 nan 8.310 nan 0.000 0.523 1130 V N -1.349 118.417 119.914 -0.247 0.000 2.970 1130 V HA 0.015 4.135 4.120 -0.000 0.000 0.260 1130 V C 1.657 177.628 176.094 -0.205 0.000 1.100 1130 V CA 1.073 63.220 62.300 -0.255 0.000 1.122 1130 V CB -1.845 29.763 31.823 -0.359 0.000 0.721 1130 V HN 0.836 nan 8.190 nan 0.000 0.483 1131 Y N 1.864 122.200 120.300 0.060 0.000 2.243 1131 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 1131 Y C 2.998 178.872 175.900 -0.045 0.000 1.124 1131 Y CA 1.213 59.316 58.100 0.004 0.000 1.159 1131 Y CB -0.662 37.739 38.460 -0.100 0.000 1.008 1131 Y HN 0.214 nan 8.280 nan 0.000 0.527 1132 S N 0.448 116.270 115.700 0.203 0.000 2.359 1132 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 1132 S C 1.479 176.227 174.600 0.247 0.000 1.039 1132 S CA 1.700 60.032 58.200 0.220 0.000 1.042 1132 S CB -0.587 62.842 63.200 0.381 0.000 0.915 1132 S HN 0.454 nan 8.310 nan 0.000 0.439 1133 D N 0.891 121.445 120.400 0.257 0.000 2.133 1133 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 1133 D C 2.114 178.547 176.300 0.221 0.000 1.001 1133 D CA 1.510 55.676 54.000 0.277 0.000 0.844 1133 D CB -0.230 40.661 40.800 0.152 0.000 0.944 1133 D HN 0.395 nan 8.370 nan 0.000 0.447 1134 R N -0.682 119.829 120.500 0.019 0.000 2.048 1134 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 1134 R C 1.905 178.119 176.300 -0.143 0.000 1.163 1134 R CA 0.946 56.965 56.100 -0.134 0.000 0.956 1134 R CB -0.404 29.459 30.300 -0.730 0.000 0.849 1134 R HN 0.176 nan 8.270 nan 0.000 0.435 1135 Y N -0.309 119.996 120.300 0.009 0.000 2.466 1135 Y HA 0.170 4.720 4.550 -0.000 0.000 0.272 1135 Y C 1.154 176.955 175.900 -0.165 0.000 1.169 1135 Y CA -0.474 57.581 58.100 -0.076 0.000 1.285 1135 Y CB 0.506 38.782 38.460 -0.306 0.000 1.078 1135 Y HN 0.142 nan 8.280 nan 0.000 0.523 1136 I N -2.144 118.379 120.570 -0.079 0.000 3.393 1136 I HA -0.006 4.164 4.170 -0.000 0.000 0.250 1136 I C 1.605 177.559 176.117 -0.272 0.000 1.122 1136 I CA 0.511 61.639 61.300 -0.287 0.000 1.484 1136 I CB -1.142 36.516 38.000 -0.571 0.000 1.468 1136 I HN 0.055 nan 8.210 nan 0.000 0.461 1137 F N 1.445 121.437 119.950 0.070 0.000 2.059 1137 F HA 0.050 4.577 4.527 -0.000 0.000 0.289 1137 F C 2.657 178.494 175.800 0.061 0.000 1.128 1137 F CA 1.413 59.471 58.000 0.097 0.000 1.181 1137 F CB -0.837 38.237 39.000 0.123 0.000 1.012 1137 F HN -0.017 nan 8.300 nan 0.000 0.473 1138 A N -0.559 122.403 122.820 0.238 0.000 1.940 1138 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 1138 A C 2.275 179.890 177.584 0.052 0.000 1.176 1138 A CA 2.059 54.150 52.037 0.091 0.000 0.631 1138 A CB -1.248 17.642 19.000 -0.182 0.000 0.814 1138 A HN 0.340 nan 8.150 nan 0.000 0.446 1139 S N -0.198 115.544 115.700 0.070 0.000 2.414 1139 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 1139 S C 2.174 176.672 174.600 -0.171 0.000 1.041 1139 S CA 1.631 59.746 58.200 -0.141 0.000 1.114 1139 S CB -0.600 62.641 63.200 0.068 0.000 1.064 1139 S HN 0.806 nan 8.310 nan 0.000 0.420 1140 N N 0.868 119.545 118.700 -0.037 0.000 2.049 1140 N HA -0.188 4.552 4.740 -0.000 0.000 0.198 1140 N C 1.866 177.367 175.510 -0.015 0.000 1.030 1140 N CA 1.893 54.944 53.050 0.001 0.000 0.870 1140 N CB -0.462 38.078 38.487 0.088 0.000 1.045 1140 N HN 0.393 nan 8.380 nan 0.000 0.434 1141 L N -0.218 121.022 121.223 0.027 0.000 2.187 1141 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 1141 L C 2.456 179.309 176.870 -0.029 0.000 1.100 1141 L CA 1.103 55.954 54.840 0.018 0.000 0.765 1141 L CB -0.514 41.581 42.059 0.061 0.000 0.904 1141 L HN 0.355 nan 8.230 nan 0.000 0.437 1142 Y N 0.505 120.643 120.300 -0.269 0.000 2.269 1142 Y HA -0.115 4.435 4.550 -0.000 0.000 0.294 1142 Y C 2.362 178.077 175.900 -0.309 0.000 1.120 1142 Y CA 1.147 59.014 58.100 -0.388 0.000 1.159 1142 Y CB -0.157 37.724 38.460 -0.965 0.000 1.024 1142 Y HN 0.104 nan 8.280 nan 0.000 0.532 1143 E N -0.113 119.766 120.200 -0.535 0.000 2.160 1143 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 1143 E C 1.839 178.261 176.600 -0.296 0.000 0.991 1143 E CA 1.536 57.663 56.400 -0.456 0.000 0.810 1143 E CB -0.114 29.447 29.700 -0.232 0.000 0.742 1143 E HN 0.579 nan 8.360 nan 0.000 0.466 1144 S N -0.377 115.205 115.700 -0.197 0.000 2.575 1144 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 1144 S C 0.222 174.747 174.600 -0.125 0.000 0.966 1144 S CA 0.085 58.212 58.200 -0.122 0.000 0.911 1144 S CB 0.159 63.324 63.200 -0.059 0.000 0.780 1144 S HN 0.225 nan 8.310 nan 0.000 0.514 1145 E N 0.082 120.175 120.200 -0.178 0.000 2.957 1145 E HA -0.147 4.202 4.350 -0.000 0.000 0.287 1145 E C 0.251 176.820 176.600 -0.052 0.000 0.976 1145 E CA 0.699 57.021 56.400 -0.131 0.000 0.907 1145 E CB -2.016 27.620 29.700 -0.106 0.000 1.456 1145 E HN 0.629 nan 8.360 nan 0.000 0.421 1146 S N -0.794 114.888 115.700 -0.029 0.000 2.524 1146 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 1146 S C 0.614 175.245 174.600 0.052 0.000 0.986 1146 S CA 0.090 58.291 58.200 0.002 0.000 0.911 1146 S CB 0.381 63.575 63.200 -0.009 0.000 0.805 1146 S HN 0.188 nan 8.310 nan 0.000 0.501 1147 M N 3.023 122.684 119.600 0.101 0.000 2.456 1147 M HA 0.380 4.859 4.480 -0.000 0.000 0.324 1147 M C -0.578 175.858 176.300 0.227 0.000 1.124 1147 M CA -0.794 54.617 55.300 0.185 0.000 0.959 1147 M CB 1.702 34.469 32.600 0.278 0.000 1.692 1147 M HN 0.118 nan 8.290 nan 0.000 0.444 1148 N N 0.949 119.751 118.700 0.171 0.000 2.405 1148 N HA 0.174 4.914 4.740 -0.000 0.000 0.269 1148 N C 0.246 175.925 175.510 0.282 0.000 1.249 1148 N CA -0.372 52.788 53.050 0.184 0.000 0.974 1148 N CB 0.416 38.949 38.487 0.077 0.000 1.204 1148 N HN 0.612 nan 8.380 nan 0.000 0.565 1149 E N -0.863 119.505 120.200 0.280 0.000 2.070 1149 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 1149 E C 1.313 178.003 176.600 0.150 0.000 1.004 1149 E CA 2.457 59.010 56.400 0.255 0.000 0.805 1149 E CB -0.318 29.503 29.700 0.201 0.000 0.744 1149 E HN 0.700 nan 8.360 nan 0.000 0.451 1150 T N 0.724 115.325 114.554 0.079 0.000 2.708 1150 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 1150 T C 1.590 176.282 174.700 -0.014 0.000 1.037 1150 T CA 1.457 63.565 62.100 0.013 0.000 1.146 1150 T CB -0.296 68.552 68.868 -0.035 0.000 0.865 1150 T HN 0.237 nan 8.240 nan 0.000 0.435 1151 E N 0.089 120.265 120.200 -0.040 0.000 2.065 1151 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 1151 E C 1.981 178.745 176.600 0.273 0.000 1.016 1151 E CA 1.312 57.670 56.400 -0.071 0.000 0.818 1151 E CB -0.251 29.456 29.700 0.010 0.000 0.749 1151 E HN 0.645 nan 8.360 nan 0.000 0.453 1152 W N 1.369 122.669 121.300 0.001 0.000 2.355 1152 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 1152 W C 2.000 178.537 176.519 0.030 0.000 1.206 1152 W CA 1.607 58.897 57.345 -0.092 0.000 1.284 1152 W CB -0.113 28.937 29.460 -0.683 0.000 1.145 1152 W HN 0.052 nan 8.180 nan 0.000 0.502 1153 T N 1.853 116.385 114.554 -0.037 0.000 2.708 1153 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 1153 T C 1.786 176.462 174.700 -0.040 0.000 1.037 1153 T CA 2.045 64.064 62.100 -0.135 0.000 1.146 1153 T CB -0.548 68.299 68.868 -0.034 0.000 0.865 1153 T HN 0.145 nan 8.240 nan 0.000 0.435 1154 I N 0.117 120.731 120.570 0.072 0.000 2.264 1154 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 1154 I C 2.308 178.615 176.117 0.316 0.000 1.111 1154 I CA 1.727 63.125 61.300 0.163 0.000 1.382 1154 I CB -0.449 37.622 38.000 0.119 0.000 1.060 1154 I HN 0.294 nan 8.210 nan 0.000 0.418 1155 Y N 1.715 122.177 120.300 0.270 0.000 2.184 1155 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 1155 Y C 2.675 178.685 175.900 0.185 0.000 1.129 1155 Y CA 1.531 59.791 58.100 0.268 0.000 1.144 1155 Y CB -0.357 38.231 38.460 0.213 0.000 0.995 1155 Y HN 0.105 nan 8.280 nan 0.000 0.513 1156 Q N 0.137 119.852 119.800 -0.142 0.000 2.030 1156 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 1156 Q C 1.921 177.870 176.000 -0.085 0.000 0.986 1156 Q CA 1.990 57.623 55.803 -0.284 0.000 0.843 1156 Q CB -0.385 28.059 28.738 -0.489 0.000 0.904 1156 Q HN 0.573 nan 8.270 nan 0.000 0.420 1157 D N -0.324 120.064 120.400 -0.020 0.000 2.156 1157 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 1157 D C 1.354 177.732 176.300 0.130 0.000 0.998 1157 D CA 1.812 55.839 54.000 0.046 0.000 0.842 1157 D CB -0.410 40.426 40.800 0.059 0.000 0.974 1157 D HN 0.367 nan 8.370 nan 0.000 0.447 1158 W N 1.219 122.522 121.300 0.004 0.000 2.280 1158 W HA -0.327 4.333 4.660 -0.000 0.000 0.332 1158 W C 2.538 179.121 176.519 0.105 0.000 1.300 1158 W CA 2.971 60.354 57.345 0.064 0.000 1.274 1158 W CB -1.203 28.277 29.460 0.033 0.000 1.141 1158 W HN 0.307 nan 8.180 nan 0.000 0.474 1159 H N -0.254 118.672 119.070 -0.239 0.000 2.265 1159 H HA -0.218 4.338 4.556 -0.000 0.000 0.295 1159 H C 1.928 177.123 175.328 -0.223 0.000 1.084 1159 H CA 2.281 58.020 56.048 -0.516 0.000 1.261 1159 H CB -0.669 28.793 29.762 -0.499 0.000 1.360 1159 H HN 0.040 nan 8.280 nan 0.000 0.487 1160 D N -0.117 120.187 120.400 -0.160 0.000 2.248 1160 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 1160 D C 1.831 178.066 176.300 -0.108 0.000 1.013 1160 D CA 1.515 55.428 54.000 -0.145 0.000 0.883 1160 D CB -0.593 40.164 40.800 -0.072 0.000 0.915 1160 D HN 0.565 nan 8.370 nan 0.000 0.448 1161 W N -0.774 120.371 121.300 -0.258 0.000 2.996 1161 W HA 0.147 4.807 4.660 -0.000 0.000 0.270 1161 W C 1.914 178.264 176.519 -0.282 0.000 1.280 1161 W CA -0.123 57.084 57.345 -0.230 0.000 1.549 1161 W CB 0.041 29.414 29.460 -0.146 0.000 1.079 1161 W HN -0.168 nan 8.180 nan 0.000 0.629 1162 M N 0.180 119.606 119.600 -0.291 0.000 2.388 1162 M HA 0.104 4.584 4.480 -0.000 0.000 0.265 1162 M C 0.441 176.619 176.300 -0.203 0.000 1.088 1162 M CA 1.504 56.604 55.300 -0.333 0.000 1.134 1162 M CB -0.313 31.671 32.600 -1.027 0.000 1.384 1162 M HN -0.193 nan 8.290 nan 0.000 0.447 1163 N N -0.473 118.042 118.700 -0.308 0.000 2.389 1163 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 1163 N C -0.206 175.223 175.510 -0.135 0.000 1.191 1163 N CA -0.061 52.861 53.050 -0.214 0.000 0.885 1163 N CB 0.202 38.498 38.487 -0.319 0.000 1.162 1163 N HN 0.232 nan 8.380 nan 0.000 0.512 1164 N N -1.246 117.274 118.700 -0.300 0.000 2.441 1164 N HA 0.029 4.769 4.740 -0.000 0.000 0.257 1164 N C 1.144 176.342 175.510 -0.520 0.000 1.058 1164 N CA 0.062 52.925 53.050 -0.311 0.000 0.853 1164 N CB 0.095 38.404 38.487 -0.298 0.000 1.694 1164 N HN -0.076 nan 8.380 nan 0.000 0.542 1165 Q N -0.006 119.235 119.800 -0.930 0.000 2.152 1165 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 1165 Q C -0.265 174.945 176.000 -1.316 0.000 0.985 1165 Q CA 1.279 56.247 55.803 -1.391 0.000 0.863 1165 Q CB -0.180 27.143 28.738 -2.359 0.000 0.904 1165 Q HN 0.404 nan 8.270 nan 0.000 0.422 1166 F N -1.494 118.256 119.950 -0.333 0.000 2.597 1166 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 1166 F C 1.100 176.790 175.800 -0.184 0.000 1.432 1166 F CA -0.479 57.386 58.000 -0.225 0.000 1.120 1166 F CB 0.725 39.595 39.000 -0.215 0.000 1.253 1166 F HN -0.135 nan 8.300 nan 0.000 0.546 1167 G N -0.254 108.493 108.800 -0.090 0.000 3.159 1167 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.232 1167 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.232 1167 G C 0.542 175.416 174.900 -0.042 0.000 1.116 1167 G CA -0.257 44.810 45.100 -0.056 0.000 0.767 1167 G HN 0.415 nan 8.290 nan 0.000 0.547 1168 Q N 0.112 119.888 119.800 -0.039 0.000 2.493 1168 Q HA 0.300 4.639 4.340 -0.000 0.000 0.252 1168 Q C 0.687 176.683 176.000 -0.007 0.000 1.343 1168 Q CA 0.908 56.694 55.803 -0.028 0.000 0.894 1168 Q CB -0.864 27.863 28.738 -0.019 0.000 1.600 1168 Q HN 0.667 nan 8.270 nan 0.000 0.533 1169 S N 1.883 117.577 115.700 -0.011 0.000 3.315 1169 S HA -0.138 4.332 4.470 -0.000 0.000 0.283 1169 S C 0.608 175.252 174.600 0.074 0.000 1.279 1169 S CA 0.842 59.052 58.200 0.017 0.000 0.984 1169 S CB -1.836 61.376 63.200 0.019 0.000 1.184 1169 S HN 0.618 nan 8.310 nan 0.000 0.653 1170 L N 0.746 122.002 121.223 0.056 0.000 2.591 1170 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 1170 L C 1.156 178.144 176.870 0.198 0.000 1.133 1170 L CA 0.387 55.285 54.840 0.096 0.000 0.880 1170 L CB -0.045 41.984 42.059 -0.049 0.000 1.033 1170 L HN 0.577 nan 8.230 nan 0.000 0.450 1171 E N 1.433 121.707 120.200 0.123 0.000 2.376 1171 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 1171 E C -0.458 176.247 176.600 0.174 0.000 1.009 1171 E CA -0.163 56.307 56.400 0.117 0.000 0.902 1171 E CB 0.925 30.525 29.700 -0.167 0.000 0.972 1171 E HN 0.223 nan 8.360 nan 0.000 0.439 1172 L N 4.203 125.643 121.223 0.361 0.000 2.380 1172 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 1172 L C 1.338 178.324 176.870 0.193 0.000 1.138 1172 L CA -0.292 54.714 54.840 0.277 0.000 0.832 1172 L CB 0.555 42.849 42.059 0.392 0.000 1.124 1172 L HN 0.529 nan 8.230 nan 0.000 0.454 1173 D N 1.696 122.122 120.400 0.043 0.000 2.240 1173 D HA 0.114 4.754 4.640 -0.000 0.000 0.206 1173 D C 0.704 177.008 176.300 0.006 0.000 0.963 1173 D CA 0.683 54.681 54.000 -0.003 0.000 0.863 1173 D CB 0.944 41.687 40.800 -0.095 0.000 0.973 1173 D HN 0.724 nan 8.370 nan 0.000 0.501 1174 G N -0.097 108.727 108.800 0.039 0.000 2.608 1174 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 1174 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 1174 G C -1.686 173.315 174.900 0.168 0.000 1.425 1174 G CA -0.625 44.564 45.100 0.149 0.000 0.787 1174 G HN -0.008 nan 8.290 nan 0.000 0.484 1175 I N -0.045 120.645 120.570 0.200 0.000 2.619 1175 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 1175 I C -1.032 175.038 176.117 -0.079 0.000 1.100 1175 I CA -0.686 60.637 61.300 0.040 0.000 1.043 1175 I CB 2.649 40.590 38.000 -0.098 0.000 1.239 1175 I HN 0.234 nan 8.210 nan 0.000 0.420 1176 I N 5.892 126.416 120.570 -0.076 0.000 2.390 1176 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 1176 I C -1.011 175.070 176.117 -0.059 0.000 1.016 1176 I CA -0.695 60.501 61.300 -0.174 0.000 1.151 1176 I CB 1.047 38.963 38.000 -0.141 0.000 1.293 1176 I HN 0.419 nan 8.210 nan 0.000 0.458 1177 Y N 7.916 128.065 120.300 -0.252 0.000 2.585 1177 Y HA 0.348 4.898 4.550 -0.000 0.000 0.354 1177 Y C -0.283 175.475 175.900 -0.236 0.000 1.024 1177 Y CA -1.195 56.772 58.100 -0.223 0.000 1.321 1177 Y CB 0.314 38.626 38.460 -0.247 0.000 1.151 1177 Y HN 0.344 nan 8.280 nan 0.000 0.525 1178 L N 6.963 128.094 121.223 -0.153 0.000 2.485 1178 L HA 0.188 4.527 4.340 -0.000 0.000 0.279 1178 L C 0.389 176.916 176.870 -0.571 0.000 1.124 1178 L CA 0.212 54.838 54.840 -0.356 0.000 0.888 1178 L CB 0.189 42.117 42.059 -0.218 0.000 1.217 1178 L HN 0.496 nan 8.230 nan 0.000 0.464 1179 Q N 2.928 122.276 119.800 -0.752 0.000 2.296 1179 Q HA 0.624 4.964 4.340 -0.000 0.000 0.257 1179 Q C -0.706 175.105 176.000 -0.314 0.000 0.942 1179 Q CA -0.375 54.951 55.803 -0.794 0.000 0.939 1179 Q CB 1.800 30.063 28.738 -0.792 0.000 1.198 1179 Q HN 0.791 nan 8.270 nan 0.000 0.429 1180 A N 2.297 125.040 122.820 -0.128 0.000 2.498 1180 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 1180 A C -0.325 177.283 177.584 0.040 0.000 1.075 1180 A CA -0.715 51.306 52.037 -0.027 0.000 0.714 1180 A CB 1.434 20.425 19.000 -0.015 0.000 1.299 1180 A HN 0.721 nan 8.150 nan 0.000 0.407 1181 T N -0.335 114.197 114.554 -0.036 0.000 2.918 1181 T HA 0.394 4.744 4.350 -0.000 0.000 0.302 1181 T C -1.920 172.696 174.700 -0.139 0.000 1.045 1181 T CA -1.029 60.977 62.100 -0.157 0.000 1.114 1181 T CB 0.709 69.512 68.868 -0.109 0.000 0.965 1181 T HN 0.247 nan 8.240 nan 0.000 0.540 1182 P HA -0.019 nan 4.420 nan 0.000 0.221 1182 P C 0.975 178.257 177.300 -0.030 0.000 1.145 1182 P CA 0.790 63.833 63.100 -0.095 0.000 0.795 1182 P CB 0.088 31.719 31.700 -0.115 0.000 0.775 1183 E N -1.721 118.455 120.200 -0.041 0.000 2.216 1183 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 1183 E C 1.930 178.548 176.600 0.030 0.000 0.988 1183 E CA 1.092 57.488 56.400 -0.006 0.000 0.834 1183 E CB -1.200 28.489 29.700 -0.019 0.000 0.772 1183 E HN 0.147 nan 8.360 nan 0.000 0.479 1184 T N -0.205 114.364 114.554 0.025 0.000 2.737 1184 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 1184 T C 1.908 176.657 174.700 0.082 0.000 1.038 1184 T CA 1.290 63.425 62.100 0.059 0.000 1.144 1184 T CB -0.428 68.460 68.868 0.032 0.000 0.866 1184 T HN 0.306 nan 8.240 nan 0.000 0.434 1185 C N 1.075 120.411 119.300 0.060 0.000 2.419 1185 C HA 0.071 4.531 4.460 -0.000 0.000 0.281 1185 C C 2.523 177.578 174.990 0.109 0.000 1.336 1185 C CA 0.031 59.096 59.018 0.078 0.000 1.770 1185 C CB -1.342 26.441 27.740 0.071 0.000 1.929 1185 C HN 0.422 nan 8.230 nan 0.000 0.509 1186 L N -0.174 121.115 121.223 0.110 0.000 2.313 1186 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 1186 L C 2.496 179.492 176.870 0.210 0.000 1.119 1186 L CA 1.663 56.583 54.840 0.132 0.000 0.809 1186 L CB -0.881 41.230 42.059 0.087 0.000 0.933 1186 L HN 0.365 nan 8.230 nan 0.000 0.449 1187 H N 0.142 119.262 119.070 0.082 0.000 2.403 1187 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 1187 H C 2.050 177.427 175.328 0.082 0.000 1.059 1187 H CA 1.309 57.420 56.048 0.105 0.000 1.363 1187 H CB 0.268 30.068 29.762 0.063 0.000 1.410 1187 H HN 0.273 nan 8.280 nan 0.000 0.528 1188 R N -0.077 120.510 120.500 0.145 0.000 2.235 1188 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 1188 R C 2.162 178.514 176.300 0.087 0.000 1.059 1188 R CA 0.803 56.923 56.100 0.035 0.000 0.997 1188 R CB 0.175 30.488 30.300 0.021 0.000 0.884 1188 R HN 0.359 nan 8.270 nan 0.000 0.462 1189 I N 0.017 120.680 120.570 0.155 0.000 2.202 1189 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 1189 I C 2.343 178.587 176.117 0.212 0.000 1.091 1189 I CA 1.465 62.865 61.300 0.166 0.000 1.368 1189 I CB -0.693 37.408 38.000 0.169 0.000 1.058 1189 I HN 0.175 nan 8.210 nan 0.000 0.410 1190 Y N 1.368 121.738 120.300 0.116 0.000 2.263 1190 Y HA -0.216 4.334 4.550 -0.000 0.000 0.292 1190 Y C 2.542 178.478 175.900 0.060 0.000 1.130 1190 Y CA 0.630 58.799 58.100 0.114 0.000 1.179 1190 Y CB 0.204 38.782 38.460 0.197 0.000 0.998 1190 Y HN -0.019 nan 8.280 nan 0.000 0.532 1191 L N 1.033 122.215 121.223 -0.067 0.000 1.989 1191 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 1191 L C 2.502 179.296 176.870 -0.128 0.000 1.071 1191 L CA 1.840 56.535 54.840 -0.242 0.000 0.749 1191 L CB -1.252 40.662 42.059 -0.242 0.000 0.890 1191 L HN 0.206 nan 8.230 nan 0.000 0.431 1192 R N -0.100 120.380 120.500 -0.032 0.000 2.237 1192 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 1192 R C 0.409 176.720 176.300 0.019 0.000 1.080 1192 R CA 0.598 56.696 56.100 -0.003 0.000 0.995 1192 R CB -0.308 30.012 30.300 0.032 0.000 0.875 1192 R HN 0.465 nan 8.270 nan 0.000 0.462 1193 G N 1.733 110.562 108.800 0.048 0.000 2.292 1193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 1193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 1193 G C -0.775 174.165 174.900 0.067 0.000 0.657 1193 G CA 0.436 45.586 45.100 0.083 0.000 1.036 1193 G HN 0.388 nan 8.290 nan 0.000 0.309 1194 R N 1.488 122.032 120.500 0.073 0.000 2.795 1194 R HA 0.393 4.732 4.340 -0.000 0.000 0.275 1194 R C 1.516 177.823 176.300 0.010 0.000 0.981 1194 R CA -0.613 55.511 56.100 0.041 0.000 0.917 1194 R CB 1.161 31.489 30.300 0.045 0.000 1.202 1194 R HN 0.527 nan 8.270 nan 0.000 0.469 1195 N N 1.308 119.998 118.700 -0.016 0.000 2.020 1195 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 1195 N C 1.274 176.717 175.510 -0.112 0.000 1.089 1195 N CA 1.497 54.518 53.050 -0.048 0.000 0.879 1195 N CB 0.018 38.475 38.487 -0.050 0.000 1.057 1195 N HN 0.666 nan 8.380 nan 0.000 0.428 1196 E N 1.479 121.552 120.200 -0.212 0.000 2.233 1196 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 1196 E C 1.030 177.384 176.600 -0.410 0.000 1.004 1196 E CA 1.463 57.592 56.400 -0.453 0.000 0.819 1196 E CB -0.457 28.725 29.700 -0.863 0.000 0.738 1196 E HN 0.567 nan 8.360 nan 0.000 0.478 1197 E N 0.198 120.278 120.200 -0.200 0.000 2.299 1197 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 1197 E C 1.992 178.597 176.600 0.008 0.000 0.998 1197 E CA 0.190 56.562 56.400 -0.047 0.000 0.851 1197 E CB -0.009 29.723 29.700 0.053 0.000 0.795 1197 E HN 0.268 nan 8.360 nan 0.000 0.492 1198 Q N -0.015 119.781 119.800 -0.008 0.000 2.439 1198 Q HA -0.076 4.264 4.340 -0.000 0.000 0.211 1198 Q C 1.640 177.637 176.000 -0.005 0.000 0.978 1198 Q CA 0.989 56.799 55.803 0.011 0.000 0.897 1198 Q CB -0.069 28.667 28.738 -0.004 0.000 0.956 1198 Q HN 0.273 nan 8.270 nan 0.000 0.483 1199 G N -0.581 108.212 108.800 -0.012 0.000 3.393 1199 G HA2 0.128 4.088 3.960 -0.000 0.000 0.255 1199 G HA3 0.128 4.088 3.960 -0.000 0.000 0.255 1199 G C 0.200 175.125 174.900 0.042 0.000 1.097 1199 G CA -0.388 44.713 45.100 0.000 0.000 0.780 1199 G HN 0.078 nan 8.290 nan 0.000 0.540 1200 I N 2.658 123.281 120.570 0.089 0.000 2.752 1200 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 1200 I C -1.669 174.529 176.117 0.135 0.000 1.180 1200 I CA -3.012 58.383 61.300 0.158 0.000 1.404 1200 I CB 0.587 38.738 38.000 0.252 0.000 1.389 1200 I HN -0.012 nan 8.210 nan 0.000 0.549 1201 P HA -0.064 nan 4.420 nan 0.000 0.269 1201 P C 0.876 178.253 177.300 0.127 0.000 1.211 1201 P CA -0.252 62.908 63.100 0.101 0.000 0.781 1201 P CB 0.528 32.283 31.700 0.093 0.000 0.877 1202 L N 2.198 123.471 121.223 0.084 0.000 2.027 1202 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 1202 L C 1.784 178.711 176.870 0.094 0.000 1.074 1202 L CA 1.897 56.783 54.840 0.077 0.000 0.745 1202 L CB -1.313 40.770 42.059 0.039 0.000 0.898 1202 L HN 0.212 nan 8.230 nan 0.000 0.433 1203 E N -0.777 119.478 120.200 0.091 0.000 2.208 1203 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 1203 E C 1.890 178.577 176.600 0.146 0.000 1.014 1203 E CA 2.007 58.461 56.400 0.090 0.000 0.819 1203 E CB -0.770 28.973 29.700 0.072 0.000 0.735 1203 E HN 0.718 nan 8.360 nan 0.000 0.469 1204 Y N 1.001 121.331 120.300 0.051 0.000 2.133 1204 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 1204 Y C 1.780 177.737 175.900 0.095 0.000 1.134 1204 Y CA 1.285 59.426 58.100 0.068 0.000 1.133 1204 Y CB -0.472 38.038 38.460 0.084 0.000 0.987 1204 Y HN -0.032 nan 8.280 nan 0.000 0.502 1205 L N 0.345 121.540 121.223 -0.046 0.000 2.089 1205 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 1205 L C 2.341 179.200 176.870 -0.018 0.000 1.079 1205 L CA 1.941 56.724 54.840 -0.094 0.000 0.758 1205 L CB -0.720 41.354 42.059 0.025 0.000 0.891 1205 L HN 0.358 nan 8.230 nan 0.000 0.433 1206 E N -0.137 120.078 120.200 0.026 0.000 2.106 1206 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 1206 E C 2.105 178.763 176.600 0.098 0.000 0.984 1206 E CA 0.640 57.084 56.400 0.073 0.000 0.806 1206 E CB -0.112 29.617 29.700 0.048 0.000 0.750 1206 E HN 0.306 nan 8.360 nan 0.000 0.458 1207 K N 1.237 121.660 120.400 0.040 0.000 2.032 1207 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 1207 K C 2.274 178.895 176.600 0.035 0.000 1.048 1207 K CA 0.859 57.170 56.287 0.039 0.000 0.927 1207 K CB -0.621 31.929 32.500 0.083 0.000 0.712 1207 K HN 0.193 nan 8.250 nan 0.000 0.441 1208 L N -0.658 120.519 121.223 -0.078 0.000 2.093 1208 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 1208 L C 2.379 179.385 176.870 0.227 0.000 1.085 1208 L CA 1.080 55.896 54.840 -0.040 0.000 0.755 1208 L CB -0.601 41.339 42.059 -0.199 0.000 0.904 1208 L HN 0.256 nan 8.230 nan 0.000 0.435 1209 H N -0.051 119.109 119.070 0.150 0.000 2.325 1209 H HA -0.298 4.258 4.556 -0.000 0.000 0.296 1209 H C 2.191 177.684 175.328 0.274 0.000 1.053 1209 H CA 2.420 58.603 56.048 0.224 0.000 1.204 1209 H CB -0.649 29.208 29.762 0.159 0.000 1.383 1209 H HN 0.197 nan 8.280 nan 0.000 0.532 1210 Y N 1.433 121.852 120.300 0.199 0.000 2.181 1210 Y HA -0.369 4.181 4.550 -0.000 0.000 0.279 1210 Y C 2.244 178.191 175.900 0.078 0.000 1.228 1210 Y CA 2.383 60.558 58.100 0.125 0.000 1.164 1210 Y CB -0.135 38.390 38.460 0.109 0.000 0.959 1210 Y HN 0.219 nan 8.280 nan 0.000 0.521 1211 K N -1.419 119.100 120.400 0.198 0.000 2.097 1211 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 1211 K C 1.745 178.332 176.600 -0.022 0.000 1.050 1211 K CA 1.615 57.937 56.287 0.057 0.000 0.938 1211 K CB -0.310 32.188 32.500 -0.002 0.000 0.718 1211 K HN 0.506 nan 8.250 nan 0.000 0.442 1212 H N 0.787 119.835 119.070 -0.037 0.000 2.276 1212 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 1212 H C 2.106 177.245 175.328 -0.314 0.000 1.073 1212 H CA 1.319 57.266 56.048 -0.168 0.000 1.311 1212 H CB 0.182 29.822 29.762 -0.203 0.000 1.379 1212 H HN 0.087 nan 8.280 nan 0.000 0.494 1213 E N 0.156 120.291 120.200 -0.109 0.000 2.114 1213 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 1213 E C 2.420 179.015 176.600 -0.008 0.000 1.008 1213 E CA 1.420 57.758 56.400 -0.102 0.000 0.810 1213 E CB -0.574 29.117 29.700 -0.015 0.000 0.739 1213 E HN 0.344 nan 8.360 nan 0.000 0.456 1214 S N -0.096 115.590 115.700 -0.024 0.000 2.356 1214 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 1214 S C 1.721 176.356 174.600 0.057 0.000 1.032 1214 S CA 1.387 59.585 58.200 -0.004 0.000 1.005 1214 S CB -0.331 62.765 63.200 -0.174 0.000 0.867 1214 S HN 0.459 nan 8.310 nan 0.000 0.449 1215 W N 1.662 122.859 121.300 -0.171 0.000 2.407 1215 W HA 0.182 4.841 4.660 -0.000 0.000 0.305 1215 W C 1.775 178.168 176.519 -0.210 0.000 1.196 1215 W CA 1.091 58.325 57.345 -0.185 0.000 1.311 1215 W CB -0.633 28.709 29.460 -0.198 0.000 1.135 1215 W HN 0.315 nan 8.180 nan 0.000 0.514 1216 L N -0.074 120.887 121.223 -0.437 0.000 2.354 1216 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 1216 L C 2.015 178.636 176.870 -0.415 0.000 1.091 1216 L CA 0.416 54.828 54.840 -0.714 0.000 0.828 1216 L CB -0.522 40.847 42.059 -1.149 0.000 0.973 1216 L HN 0.108 nan 8.230 nan 0.000 0.461 1217 L N -1.591 119.442 121.223 -0.317 0.000 2.488 1217 L HA 0.104 4.444 4.340 -0.000 0.000 0.186 1217 L C 2.520 179.206 176.870 -0.307 0.000 1.124 1217 L CA 1.215 55.872 54.840 -0.304 0.000 0.838 1217 L CB -0.712 41.110 42.059 -0.396 0.000 1.107 1217 L HN 0.053 nan 8.230 nan 0.000 0.494 1218 H N 0.594 119.610 119.070 -0.089 0.000 2.428 1218 H HA 0.120 4.676 4.556 -0.000 0.000 0.296 1218 H C 0.443 175.731 175.328 -0.066 0.000 1.062 1218 H CA 0.982 56.988 56.048 -0.070 0.000 1.350 1218 H CB 0.033 29.749 29.762 -0.078 0.000 1.403 1218 H HN 0.335 nan 8.280 nan 0.000 0.533 1219 R N -0.045 120.472 120.500 0.029 0.000 3.774 1219 R HA -0.147 4.193 4.340 -0.000 0.000 0.320 1219 R C 1.274 177.595 176.300 0.035 0.000 1.175 1219 R CA 0.631 56.733 56.100 0.004 0.000 0.849 1219 R CB -2.100 28.177 30.300 -0.038 0.000 1.365 1219 R HN 0.575 nan 8.270 nan 0.000 0.502 1220 T N -1.909 112.675 114.554 0.050 0.000 2.867 1220 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 1220 T C 1.105 175.820 174.700 0.024 0.000 1.057 1220 T CA 0.465 62.580 62.100 0.026 0.000 1.136 1220 T CB 0.212 69.076 68.868 -0.007 0.000 0.874 1220 T HN 0.224 nan 8.240 nan 0.000 0.466 1221 L N 2.040 123.287 121.223 0.040 0.000 2.410 1221 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 1221 L C 0.551 177.404 176.870 -0.029 0.000 1.152 1221 L CA -0.051 54.797 54.840 0.014 0.000 0.855 1221 L CB 0.330 42.398 42.059 0.014 0.000 1.129 1221 L HN 0.379 nan 8.230 nan 0.000 0.463 1222 K N 2.037 122.403 120.400 -0.056 0.000 2.208 1222 K HA 0.785 5.105 4.320 -0.000 0.000 0.247 1222 K C -0.115 176.391 176.600 -0.156 0.000 0.953 1222 K CA -0.080 56.162 56.287 -0.075 0.000 0.837 1222 K CB 1.636 34.125 32.500 -0.019 0.000 1.131 1222 K HN 0.743 nan 8.250 nan 0.000 0.431 1223 T N -3.128 111.334 114.554 -0.154 0.000 2.529 1223 T HA 0.403 4.753 4.350 -0.000 0.000 0.224 1223 T C 0.189 174.861 174.700 -0.046 0.000 0.791 1223 T CA 0.091 62.088 62.100 -0.171 0.000 1.241 1223 T CB 0.888 69.593 68.868 -0.272 0.000 1.554 1223 T HN 0.491 nan 8.240 nan 0.000 0.491 1224 N N -0.973 117.685 118.700 -0.069 0.000 2.381 1224 N HA 0.316 5.055 4.740 -0.000 0.000 0.257 1224 N C -1.441 173.716 175.510 -0.588 0.000 1.409 1224 N CA -0.102 52.789 53.050 -0.264 0.000 0.836 1224 N CB 0.732 39.046 38.487 -0.288 0.000 1.384 1224 N HN 0.462 nan 8.380 nan 0.000 0.490 1225 F N 0.204 120.163 119.950 0.014 0.000 2.619 1225 F HA 0.277 4.804 4.527 -0.000 0.000 0.382 1225 F C 0.674 176.411 175.800 -0.105 0.000 1.466 1225 F CA -0.678 57.340 58.000 0.029 0.000 1.137 1225 F CB 0.565 39.578 39.000 0.021 0.000 1.205 1225 F HN -0.121 nan 8.300 nan 0.000 0.525 1226 D N 0.114 120.547 120.400 0.055 0.000 2.339 1226 D HA -0.397 4.242 4.640 -0.000 0.000 0.189 1226 D C 1.996 178.315 176.300 0.030 0.000 1.022 1226 D CA 2.684 56.697 54.000 0.021 0.000 0.884 1226 D CB -0.661 40.159 40.800 0.034 0.000 0.916 1226 D HN 0.661 nan 8.370 nan 0.000 0.453 1227 Y N 0.661 120.985 120.300 0.040 0.000 2.139 1227 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 1227 Y C 2.083 177.991 175.900 0.013 0.000 1.179 1227 Y CA 1.025 59.143 58.100 0.030 0.000 1.161 1227 Y CB -0.844 37.645 38.460 0.049 0.000 0.970 1227 Y HN 0.080 nan 8.280 nan 0.000 0.511 1228 L N 0.153 120.864 121.223 -0.854 0.000 2.089 1228 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 1228 L C 1.743 178.449 176.870 -0.273 0.000 1.079 1228 L CA 1.807 56.192 54.840 -0.757 0.000 0.758 1228 L CB -0.438 41.169 42.059 -0.754 0.000 0.891 1228 L HN 0.379 nan 8.230 nan 0.000 0.433 1229 Q N -0.601 119.101 119.800 -0.163 0.000 2.344 1229 Q HA -0.013 4.327 4.340 -0.000 0.000 0.212 1229 Q C 1.293 177.262 176.000 -0.052 0.000 0.943 1229 Q CA 0.879 56.638 55.803 -0.075 0.000 0.955 1229 Q CB 0.228 28.936 28.738 -0.051 0.000 1.000 1229 Q HN 0.595 nan 8.270 nan 0.000 0.488 1230 E N -1.247 118.920 120.200 -0.055 0.000 3.293 1230 E HA 0.123 4.473 4.350 -0.000 0.000 0.218 1230 E C 0.456 177.047 176.600 -0.015 0.000 1.112 1230 E CA 0.232 56.621 56.400 -0.019 0.000 1.642 1230 E CB 0.053 29.763 29.700 0.016 0.000 1.630 1230 E HN 0.077 nan 8.360 nan 0.000 0.820 1231 V N 3.606 123.516 119.914 -0.007 0.000 2.790 1231 V HA 0.099 4.218 4.120 -0.000 0.000 0.304 1231 V C -2.236 173.864 176.094 0.009 0.000 1.142 1231 V CA -0.151 62.163 62.300 0.024 0.000 1.282 1231 V CB 0.685 32.540 31.823 0.053 0.000 0.877 1231 V HN 0.365 nan 8.190 nan 0.000 0.504 1232 P HA 0.273 nan 4.420 nan 0.000 0.267 1232 P C -0.499 176.914 177.300 0.188 0.000 1.205 1232 P CA 0.167 63.327 63.100 0.101 0.000 0.765 1232 P CB 0.349 32.088 31.700 0.064 0.000 0.828 1233 I N 3.313 123.945 120.570 0.104 0.000 2.404 1233 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 1233 I C -0.289 175.786 176.117 -0.069 0.000 0.992 1233 I CA -1.011 60.274 61.300 -0.026 0.000 1.149 1233 I CB 1.693 39.594 38.000 -0.165 0.000 1.315 1233 I HN 0.141 nan 8.210 nan 0.000 0.446 1234 L N 5.665 126.699 121.223 -0.315 0.000 2.305 1234 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 1234 L C -0.363 176.338 176.870 -0.282 0.000 1.013 1234 L CA 0.227 54.793 54.840 -0.456 0.000 0.819 1234 L CB 1.626 43.041 42.059 -1.074 0.000 1.227 1234 L HN 0.525 nan 8.230 nan 0.000 0.417 1235 T N 6.396 120.828 114.554 -0.203 0.000 2.770 1235 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 1235 T C -0.217 174.327 174.700 -0.259 0.000 0.997 1235 T CA -0.272 61.713 62.100 -0.192 0.000 0.949 1235 T CB 0.425 69.223 68.868 -0.117 0.000 0.941 1235 T HN 0.365 nan 8.240 nan 0.000 0.457 1236 L N 3.123 124.138 121.223 -0.346 0.000 2.322 1236 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 1236 L C 0.046 176.690 176.870 -0.377 0.000 1.014 1236 L CA -0.915 53.704 54.840 -0.369 0.000 0.815 1236 L CB 1.603 43.374 42.059 -0.481 0.000 1.247 1236 L HN 0.560 nan 8.230 nan 0.000 0.421 1237 D N 3.020 123.247 120.400 -0.288 0.000 2.347 1237 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 1237 D C 0.282 176.456 176.300 -0.210 0.000 1.149 1237 D CA -0.232 53.630 54.000 -0.229 0.000 0.850 1237 D CB 1.802 42.512 40.800 -0.150 0.000 1.061 1237 D HN 0.307 nan 8.370 nan 0.000 0.487 1238 V N 1.876 121.681 119.914 -0.181 0.000 3.043 1238 V HA 0.266 4.386 4.120 -0.000 0.000 0.357 1238 V C 1.250 177.387 176.094 0.071 0.000 1.372 1238 V CA -0.560 61.714 62.300 -0.044 0.000 1.214 1238 V CB 0.077 31.885 31.823 -0.026 0.000 1.224 1238 V HN 0.280 nan 8.190 nan 0.000 0.507 1239 N N 1.754 120.458 118.700 0.007 0.000 2.084 1239 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 1239 N C 0.934 176.471 175.510 0.045 0.000 1.030 1239 N CA 0.993 54.055 53.050 0.020 0.000 0.849 1239 N CB -0.018 38.467 38.487 -0.004 0.000 1.012 1239 N HN 0.721 nan 8.380 nan 0.000 0.423 1240 E N 1.938 122.168 120.200 0.050 0.000 2.417 1240 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 1240 E C -0.441 176.233 176.600 0.124 0.000 1.000 1240 E CA -0.186 56.253 56.400 0.065 0.000 0.919 1240 E CB 0.439 30.172 29.700 0.054 0.000 0.955 1240 E HN 0.130 nan 8.360 nan 0.000 0.455 1241 D N 2.806 123.236 120.400 0.050 0.000 2.478 1241 D HA -0.144 4.496 4.640 -0.000 0.000 0.234 1241 D C 0.104 176.452 176.300 0.079 0.000 1.154 1241 D CA 0.520 54.506 54.000 -0.024 0.000 0.874 1241 D CB 0.337 41.090 40.800 -0.078 0.000 1.198 1241 D HN 0.442 nan 8.370 nan 0.000 0.455 1242 F N 0.432 120.403 119.950 0.035 0.000 2.974 1242 F HA 0.366 4.893 4.527 -0.000 0.000 0.357 1242 F C 1.620 177.517 175.800 0.162 0.000 1.114 1242 F CA -0.745 57.307 58.000 0.088 0.000 1.099 1242 F CB -0.250 38.807 39.000 0.095 0.000 1.205 1242 F HN 0.171 nan 8.300 nan 0.000 0.535 1243 K N 1.268 121.571 120.400 -0.161 0.000 2.144 1243 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 1243 K C -0.290 176.406 176.600 0.160 0.000 1.047 1243 K CA 2.345 58.599 56.287 -0.056 0.000 0.927 1243 K CB -0.335 32.082 32.500 -0.139 0.000 0.716 1243 K HN 0.464 nan 8.250 nan 0.000 0.454 1244 D N -0.771 119.699 120.400 0.117 0.000 2.804 1244 D HA 0.145 4.785 4.640 -0.000 0.000 0.308 1244 D C -0.774 175.539 176.300 0.022 0.000 1.371 1244 D CA -0.016 54.033 54.000 0.083 0.000 0.823 1244 D CB 0.708 41.525 40.800 0.028 0.000 1.126 1244 D HN -0.110 nan 8.370 nan 0.000 0.467 1245 K N 1.152 121.602 120.400 0.083 0.000 3.335 1245 K HA 0.059 4.379 4.320 -0.000 0.000 0.179 1245 K C -0.908 175.763 176.600 0.118 0.000 1.179 1245 K CA -0.286 56.009 56.287 0.013 0.000 0.763 1245 K CB 0.163 32.688 32.500 0.043 0.000 1.022 1245 K HN 0.184 nan 8.250 nan 0.000 0.560 1246 Y N -1.695 118.706 120.300 0.169 0.000 2.555 1246 Y HA 0.364 4.914 4.550 -0.000 0.000 0.259 1246 Y C 1.309 177.286 175.900 0.129 0.000 1.179 1246 Y CA -0.656 57.561 58.100 0.195 0.000 1.230 1246 Y CB 0.178 38.811 38.460 0.290 0.000 1.146 1246 Y HN 0.135 nan 8.280 nan 0.000 0.526 1247 E N 0.976 121.183 120.200 0.011 0.000 2.072 1247 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 1247 E C 2.349 179.008 176.600 0.099 0.000 0.985 1247 E CA 1.665 58.092 56.400 0.046 0.000 0.801 1247 E CB -0.180 29.491 29.700 -0.048 0.000 0.750 1247 E HN 0.356 nan 8.360 nan 0.000 0.452 1248 S N -0.770 114.970 115.700 0.066 0.000 2.383 1248 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 1248 S C 1.828 176.465 174.600 0.062 0.000 1.026 1248 S CA 0.822 59.051 58.200 0.049 0.000 0.981 1248 S CB -0.253 62.957 63.200 0.017 0.000 0.818 1248 S HN 0.239 nan 8.310 nan 0.000 0.472 1249 L N 0.819 122.089 121.223 0.079 0.000 1.970 1249 L HA -0.112 4.227 4.340 -0.000 0.000 0.212 1249 L C 2.395 179.393 176.870 0.213 0.000 1.071 1249 L CA 1.402 56.282 54.840 0.066 0.000 0.751 1249 L CB -0.797 41.271 42.059 0.014 0.000 0.889 1249 L HN 0.217 nan 8.230 nan 0.000 0.432 1250 V N -0.755 119.340 119.914 0.301 0.000 2.759 1250 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 1250 V C 2.489 178.719 176.094 0.226 0.000 1.080 1250 V CA 1.199 63.664 62.300 0.275 0.000 1.101 1250 V CB -0.496 31.506 31.823 0.298 0.000 0.698 1250 V HN 0.382 nan 8.190 nan 0.000 0.477 1251 E N 0.682 120.983 120.200 0.169 0.000 2.058 1251 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 1251 E C 2.255 178.935 176.600 0.134 0.000 0.997 1251 E CA 1.411 57.889 56.400 0.131 0.000 0.801 1251 E CB -0.174 29.579 29.700 0.087 0.000 0.746 1251 E HN 0.533 nan 8.360 nan 0.000 0.450 1252 K N -0.214 120.252 120.400 0.110 0.000 2.057 1252 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 1252 K C 2.103 178.796 176.600 0.155 0.000 1.050 1252 K CA 0.920 57.264 56.287 0.095 0.000 0.935 1252 K CB -0.116 32.397 32.500 0.021 0.000 0.715 1252 K HN -0.060 nan 8.250 nan 0.000 0.439 1253 V N 1.679 121.693 119.914 0.167 0.000 2.380 1253 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 1253 V C 1.830 178.125 176.094 0.335 0.000 1.063 1253 V CA 1.911 64.350 62.300 0.231 0.000 1.055 1253 V CB -0.462 31.471 31.823 0.183 0.000 0.657 1253 V HN 0.309 nan 8.190 nan 0.000 0.455 1254 K N 0.030 120.607 120.400 0.295 0.000 2.076 1254 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 1254 K C 2.192 178.917 176.600 0.208 0.000 1.051 1254 K CA 1.172 57.630 56.287 0.284 0.000 0.949 1254 K CB -0.188 32.464 32.500 0.253 0.000 0.726 1254 K HN 0.435 nan 8.250 nan 0.000 0.443 1255 E N 0.697 121.006 120.200 0.180 0.000 2.160 1255 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 1255 E C 1.571 178.271 176.600 0.167 0.000 0.991 1255 E CA 1.179 57.664 56.400 0.142 0.000 0.810 1255 E CB -0.115 29.656 29.700 0.119 0.000 0.742 1255 E HN 0.323 nan 8.360 nan 0.000 0.466 1256 F N 0.204 120.186 119.950 0.053 0.000 2.074 1256 F HA -0.037 4.490 4.527 -0.000 0.000 0.293 1256 F C 1.754 177.575 175.800 0.034 0.000 1.116 1256 F CA 1.181 59.202 58.000 0.035 0.000 1.212 1256 F CB -0.178 38.842 39.000 0.033 0.000 0.998 1256 F HN -0.026 nan 8.300 nan 0.000 0.471 1257 L N 0.449 121.713 121.223 0.068 0.000 2.187 1257 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 1257 L C 2.647 179.472 176.870 -0.075 0.000 1.100 1257 L CA 1.463 56.264 54.840 -0.065 0.000 0.765 1257 L CB -0.921 41.215 42.059 0.129 0.000 0.904 1257 L HN 0.396 nan 8.230 nan 0.000 0.437 1258 S N -1.531 114.164 115.700 -0.009 0.000 2.515 1258 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 1258 S C 1.640 176.209 174.600 -0.051 0.000 0.987 1258 S CA 1.132 59.328 58.200 -0.006 0.000 0.936 1258 S CB -0.425 62.793 63.200 0.031 0.000 0.766 1258 S HN 0.528 nan 8.310 nan 0.000 0.528 1259 T N -0.064 114.421 114.554 -0.115 0.000 3.228 1259 T HA 0.529 4.879 4.350 -0.000 0.000 0.278 1259 T C 0.042 174.639 174.700 -0.171 0.000 1.014 1259 T CA -0.714 61.315 62.100 -0.118 0.000 0.904 1259 T CB -0.425 68.386 68.868 -0.095 0.000 1.110 1259 T HN 0.312 nan 8.240 nan 0.000 0.541 1260 L N 0.000 121.109 121.223 -0.191 0.000 2.949 1260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1260 L CA 0.000 54.727 54.840 -0.189 0.000 0.813 1260 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 1260 L HN 0.000 nan 8.230 nan 0.000 0.502