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 1yxo_1_B DATA FIRST_RESID 1002 DATA SEQUENCE SLRFALTPGE PAGIGPDLCL LLARSAQPHP LIAIASRTLL QERAGQLGLA DATA SEQUENCE IDLKDVSPAA WPERPAKAGQ LYVWDTPLAA PVRPGQLDRA NAAYVLETLT DATA SEQUENCE RAGQGCLDGH FAGXITAPVH KGVINEAGIP FSGHTEFLAD LTHTAQVVXX DATA SEQUENCE LATRGLRVAL ATTHLPLREV ADAISDERLT RVARILHADL RDKFGIAHPR DATA SEQUENCE ILVCGLNPHA GEGGHLGREE IEVIEPCLER LRGEGLDLIG PLPADTLFTP DATA SEQUENCE KHLEHCDAVL AXYHDQGLPV LKYKGFGAAV NVTLGLPIIR TSVDHGTALD DATA SEQUENCE LAGSGRIDSG SLQVALETAY QXAASRC 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.608 174.600 0.013 0.000 1.055 1002 S CA 0.000 58.235 58.200 0.059 0.000 1.107 1002 S CB 0.000 63.220 63.200 0.034 0.000 0.593 1003 L N 3.920 125.144 121.223 0.002 0.000 2.261 1003 L HA 0.555 4.894 4.340 -0.002 0.000 0.289 1003 L C 0.291 177.068 176.870 -0.154 0.000 1.059 1003 L CA -0.307 54.433 54.840 -0.167 0.000 0.816 1003 L CB 0.780 42.693 42.059 -0.243 0.000 1.191 1003 L HN 0.120 nan 8.230 nan 0.000 0.431 1004 R N 3.221 123.571 120.500 -0.249 0.000 2.540 1004 R HA 0.668 5.007 4.340 -0.002 0.000 0.287 1004 R C -1.318 174.737 176.300 -0.408 0.000 0.980 1004 R CA -0.610 55.434 56.100 -0.093 0.000 0.966 1004 R CB 1.589 31.904 30.300 0.026 0.000 1.106 1004 R HN 0.246 nan 8.270 nan 0.000 0.480 1005 F N 0.343 120.278 119.950 -0.025 0.000 2.529 1005 F HA 0.458 4.984 4.527 -0.002 0.000 0.320 1005 F C 0.092 175.709 175.800 -0.306 0.000 1.118 1005 F CA -0.932 57.011 58.000 -0.096 0.000 0.915 1005 F CB 2.012 41.065 39.000 0.089 0.000 1.161 1005 F HN 0.539 nan 8.300 nan 0.000 0.445 1006 A N 3.421 126.002 122.820 -0.398 0.000 2.328 1006 A HA 0.702 5.021 4.320 -0.002 0.000 0.284 1006 A C -1.318 176.191 177.584 -0.124 0.000 1.160 1006 A CA -0.442 51.286 52.037 -0.516 0.000 0.818 1006 A CB 0.750 19.273 19.000 -0.794 0.000 1.087 1006 A HN 0.709 nan 8.150 nan 0.000 0.504 1007 L N 3.113 124.307 121.223 -0.049 0.000 2.349 1007 L HA 0.626 4.965 4.340 -0.002 0.000 0.278 1007 L C 0.218 177.107 176.870 0.031 0.000 0.996 1007 L CA 0.125 54.974 54.840 0.015 0.000 0.825 1007 L CB 1.879 43.964 42.059 0.043 0.000 1.243 1007 L HN 0.679 nan 8.230 nan 0.000 0.412 1008 T N 2.504 117.081 114.554 0.037 0.000 2.801 1008 T HA 0.474 4.823 4.350 -0.002 0.000 0.306 1008 T C -2.142 172.590 174.700 0.053 0.000 1.020 1008 T CA -1.853 60.271 62.100 0.040 0.000 0.948 1008 T CB 1.204 70.102 68.868 0.050 0.000 0.962 1008 T HN 0.462 nan 8.240 nan 0.000 0.465 1009 P HA 0.074 nan 4.420 nan 0.000 0.221 1009 P C 1.334 178.673 177.300 0.064 0.000 1.145 1009 P CA 1.720 64.861 63.100 0.068 0.000 0.795 1009 P CB -0.281 31.469 31.700 0.084 0.000 0.775 1010 G N -0.102 108.712 108.800 0.025 0.000 2.527 1010 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.268 1010 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.268 1010 G C -0.246 174.655 174.900 0.001 0.000 1.175 1010 G CA -0.076 45.016 45.100 -0.014 0.000 0.962 1010 G HN 0.367 nan 8.290 nan 0.000 0.560 1011 E N 3.280 123.483 120.200 0.005 0.000 2.491 1011 E HA 0.264 4.613 4.350 -0.002 0.000 0.250 1011 E C -0.146 176.493 176.600 0.064 0.000 1.061 1011 E CA -0.803 55.614 56.400 0.028 0.000 0.942 1011 E CB 0.751 30.474 29.700 0.038 0.000 0.957 1011 E HN 0.232 nan 8.360 nan 0.000 0.480 1012 P HA -0.241 nan 4.420 nan 0.000 0.217 1012 P C 0.589 177.900 177.300 0.020 0.000 1.148 1012 P CA 1.624 64.769 63.100 0.075 0.000 0.828 1012 P CB 0.179 31.905 31.700 0.044 0.000 0.783 1013 A N -0.412 122.407 122.820 -0.002 0.000 2.208 1013 A HA 0.308 4.627 4.320 -0.002 0.000 0.209 1013 A C 1.473 179.054 177.584 -0.005 0.000 1.161 1013 A CA 0.674 52.699 52.037 -0.020 0.000 0.782 1013 A CB -0.968 18.002 19.000 -0.050 0.000 0.816 1013 A HN 0.346 nan 8.150 nan 0.000 0.477 1014 G N -0.611 108.200 108.800 0.019 0.000 2.557 1014 G HA2 0.426 4.385 3.960 -0.002 0.000 0.302 1014 G HA3 0.426 4.385 3.960 -0.002 0.000 0.302 1014 G C 0.840 175.766 174.900 0.042 0.000 1.311 1014 G CA -0.103 45.019 45.100 0.036 0.000 1.030 1014 G HN 0.559 nan 8.290 nan 0.000 0.509 1015 I N -1.530 119.071 120.570 0.051 0.000 3.444 1015 I HA 0.150 4.319 4.170 -0.002 0.000 0.287 1015 I C 2.000 178.160 176.117 0.072 0.000 1.302 1015 I CA 0.617 61.945 61.300 0.046 0.000 1.368 1015 I CB -0.405 37.607 38.000 0.021 0.000 1.048 1015 I HN 0.446 nan 8.210 nan 0.000 0.487 1016 G N 2.813 111.667 108.800 0.090 0.000 2.553 1016 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.218 1016 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.218 1016 G C -0.423 174.523 174.900 0.077 0.000 1.195 1016 G CA 1.299 46.457 45.100 0.096 0.000 0.779 1016 G HN 0.384 nan 8.290 nan 0.000 0.577 1017 P HA -0.059 nan 4.420 nan 0.000 0.215 1017 P C 1.064 178.394 177.300 0.050 0.000 1.157 1017 P CA 1.665 64.802 63.100 0.061 0.000 0.874 1017 P CB -0.108 31.625 31.700 0.056 0.000 0.790 1018 D N -0.539 119.886 120.400 0.041 0.000 2.137 1018 D HA -0.189 4.450 4.640 -0.002 0.000 0.189 1018 D C 1.966 178.286 176.300 0.034 0.000 0.998 1018 D CA 1.192 55.211 54.000 0.031 0.000 0.839 1018 D CB -1.187 39.627 40.800 0.022 0.000 0.962 1018 D HN 0.103 nan 8.370 nan 0.000 0.446 1019 L N 0.202 121.452 121.223 0.044 0.000 2.013 1019 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 1019 L C 2.607 179.503 176.870 0.043 0.000 1.073 1019 L CA 1.120 55.989 54.840 0.049 0.000 0.753 1019 L CB -0.636 41.471 42.059 0.081 0.000 0.890 1019 L HN 0.235 nan 8.230 nan 0.000 0.432 1020 C N -0.327 119.002 119.300 0.049 0.000 2.425 1020 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 1020 C C 2.782 177.795 174.990 0.038 0.000 1.280 1020 C CA 0.481 59.526 59.018 0.045 0.000 1.744 1020 C CB -0.867 26.906 27.740 0.056 0.000 1.989 1020 C HN 0.431 nan 8.230 nan 0.000 0.491 1021 L N 0.133 121.378 121.223 0.037 0.000 2.027 1021 L HA -0.143 4.196 4.340 -0.002 0.000 0.206 1021 L C 2.599 179.481 176.870 0.021 0.000 1.074 1021 L CA 1.356 56.215 54.840 0.030 0.000 0.745 1021 L CB -0.642 41.434 42.059 0.030 0.000 0.898 1021 L HN 0.364 nan 8.230 nan 0.000 0.433 1022 L N -0.694 120.540 121.223 0.019 0.000 2.042 1022 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 1022 L C 2.228 179.104 176.870 0.009 0.000 1.076 1022 L CA 0.958 55.806 54.840 0.012 0.000 0.749 1022 L CB -0.389 41.677 42.059 0.011 0.000 0.893 1022 L HN 0.262 nan 8.230 nan 0.000 0.432 1023 L N -0.428 120.803 121.223 0.013 0.000 2.610 1023 L HA 0.011 4.350 4.340 -0.002 0.000 0.232 1023 L C 2.161 179.033 176.870 0.004 0.000 1.149 1023 L CA 0.952 55.797 54.840 0.010 0.000 0.872 1023 L CB -0.757 41.310 42.059 0.013 0.000 0.992 1023 L HN 0.097 nan 8.230 nan 0.000 0.447 1024 A N -1.307 121.516 122.820 0.005 0.000 2.275 1024 A HA 0.043 4.362 4.320 -0.002 0.000 0.212 1024 A C 2.212 179.790 177.584 -0.009 0.000 1.201 1024 A CA 0.086 52.120 52.037 -0.004 0.000 0.843 1024 A CB -0.315 18.689 19.000 0.007 0.000 0.873 1024 A HN 0.303 nan 8.150 nan 0.000 0.492 1025 R N -0.071 120.426 120.500 -0.005 0.000 2.235 1025 R HA 0.096 4.434 4.340 -0.002 0.000 0.213 1025 R C -0.146 176.146 176.300 -0.013 0.000 1.059 1025 R CA 0.612 56.708 56.100 -0.007 0.000 0.997 1025 R CB 0.038 30.335 30.300 -0.005 0.000 0.884 1025 R HN 0.353 nan 8.270 nan 0.000 0.462 1026 S N -0.217 115.474 115.700 -0.016 0.000 2.532 1026 S HA 0.578 5.047 4.470 -0.002 0.000 0.301 1026 S C -0.563 174.017 174.600 -0.035 0.000 1.083 1026 S CA -0.912 57.275 58.200 -0.022 0.000 1.025 1026 S CB 2.127 65.317 63.200 -0.017 0.000 1.056 1026 S HN 0.287 nan 8.310 nan 0.000 0.494 1027 A N 2.408 125.202 122.820 -0.044 0.000 2.407 1027 A HA 0.494 4.813 4.320 -0.002 0.000 0.248 1027 A C 0.035 177.575 177.584 -0.074 0.000 1.082 1027 A CA -0.324 51.673 52.037 -0.066 0.000 0.785 1027 A CB 0.193 19.155 19.000 -0.063 0.000 1.020 1027 A HN 0.656 nan 8.150 nan 0.000 0.489 1028 Q N 1.366 121.106 119.800 -0.100 0.000 2.205 1028 Q HA 0.329 4.668 4.340 -0.002 0.000 0.249 1028 Q C -1.746 174.121 176.000 -0.221 0.000 0.948 1028 Q CA -1.942 53.790 55.803 -0.119 0.000 0.895 1028 Q CB 1.030 29.719 28.738 -0.082 0.000 1.249 1028 Q HN 0.586 nan 8.270 nan 0.000 0.458 1029 P HA -0.058 nan 4.420 nan 0.000 0.229 1029 P C -0.231 176.572 177.300 -0.828 0.000 1.160 1029 P CA 1.251 64.009 63.100 -0.570 0.000 0.777 1029 P CB 0.655 31.972 31.700 -0.639 0.000 0.814 1030 H N -1.019 117.825 119.070 -0.378 0.000 2.985 1030 H HA 0.301 4.856 4.556 -0.002 0.000 0.360 1030 H C -2.620 172.678 175.328 -0.050 0.000 1.221 1030 H CA -2.228 53.711 56.048 -0.182 0.000 1.121 1030 H CB 1.645 31.299 29.762 -0.181 0.000 1.854 1030 H HN -0.110 nan 8.280 nan 0.000 0.551 1031 P HA 0.033 nan 4.420 nan 0.000 0.269 1031 P C -0.329 177.140 177.300 0.283 0.000 1.252 1031 P CA -0.282 62.968 63.100 0.249 0.000 0.780 1031 P CB 0.567 32.495 31.700 0.379 0.000 0.829 1032 L N 6.206 127.523 121.223 0.157 0.000 2.264 1032 L HA 0.357 4.696 4.340 -0.002 0.000 0.287 1032 L C -0.130 176.858 176.870 0.195 0.000 1.039 1032 L CA -0.558 54.393 54.840 0.184 0.000 0.829 1032 L CB 0.036 42.168 42.059 0.123 0.000 1.211 1032 L HN 0.252 nan 8.230 nan 0.000 0.427 1033 I N 5.516 126.202 120.570 0.194 0.000 2.291 1033 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 1033 I C 0.569 176.779 176.117 0.155 0.000 1.064 1033 I CA -0.326 61.112 61.300 0.231 0.000 1.269 1033 I CB 1.048 39.151 38.000 0.171 0.000 1.418 1033 I HN 0.728 nan 8.210 nan 0.000 0.485 1034 A N 8.375 131.322 122.820 0.211 0.000 2.350 1034 A HA 0.501 4.820 4.320 -0.002 0.000 0.293 1034 A C 0.024 177.735 177.584 0.212 0.000 1.231 1034 A CA -0.306 51.831 52.037 0.166 0.000 0.883 1034 A CB -0.219 18.872 19.000 0.151 0.000 1.133 1034 A HN 0.726 nan 8.150 nan 0.000 0.533 1035 I N 3.013 123.680 120.570 0.161 0.000 2.269 1035 I HA 0.485 4.654 4.170 -0.002 0.000 0.293 1035 I C 0.620 176.764 176.117 0.046 0.000 1.106 1035 I CA 0.405 61.787 61.300 0.137 0.000 1.248 1035 I CB 0.227 38.285 38.000 0.097 0.000 1.444 1035 I HN 0.780 nan 8.210 nan 0.000 0.497 1036 A N 4.328 127.206 122.820 0.097 0.000 2.573 1036 A HA 0.591 4.910 4.320 -0.002 0.000 0.310 1036 A C -0.861 176.855 177.584 0.220 0.000 1.142 1036 A CA -0.545 51.596 52.037 0.174 0.000 0.620 1036 A CB 1.254 20.366 19.000 0.186 0.000 1.382 1036 A HN 0.385 nan 8.150 nan 0.000 0.545 1037 S N -0.643 115.210 115.700 0.255 0.000 2.489 1037 S HA 0.346 4.815 4.470 -0.002 0.000 0.277 1037 S C 1.064 175.707 174.600 0.073 0.000 1.230 1037 S CA -0.275 57.986 58.200 0.102 0.000 1.053 1037 S CB 0.438 63.591 63.200 -0.079 0.000 0.955 1037 S HN 0.617 nan 8.310 nan 0.000 0.488 1038 R N 2.487 123.029 120.500 0.069 0.000 2.083 1038 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 1038 R C 2.090 178.412 176.300 0.037 0.000 1.137 1038 R CA 2.193 58.333 56.100 0.066 0.000 0.951 1038 R CB -0.972 29.368 30.300 0.067 0.000 0.851 1038 R HN 0.694 nan 8.270 nan 0.000 0.434 1039 T N 2.003 116.563 114.554 0.011 0.000 2.684 1039 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 1039 T C 1.748 176.439 174.700 -0.015 0.000 1.036 1039 T CA 1.349 63.444 62.100 -0.008 0.000 1.148 1039 T CB -0.314 68.536 68.868 -0.029 0.000 0.863 1039 T HN 0.109 nan 8.240 nan 0.000 0.436 1040 L N 1.064 122.270 121.223 -0.029 0.000 1.990 1040 L HA -0.077 4.262 4.340 -0.002 0.000 0.213 1040 L C 2.198 179.072 176.870 0.007 0.000 1.072 1040 L CA 1.757 56.579 54.840 -0.029 0.000 0.755 1040 L CB -0.827 41.209 42.059 -0.037 0.000 0.889 1040 L HN 0.260 nan 8.230 nan 0.000 0.432 1041 L N -1.068 120.173 121.223 0.031 0.000 2.046 1041 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 1041 L C 2.777 179.666 176.870 0.031 0.000 1.077 1041 L CA 0.987 55.852 54.840 0.042 0.000 0.747 1041 L CB -0.786 41.311 42.059 0.064 0.000 0.896 1041 L HN 0.379 nan 8.230 nan 0.000 0.432 1042 Q N 0.344 120.161 119.800 0.028 0.000 2.014 1042 Q HA -0.245 4.094 4.340 -0.002 0.000 0.207 1042 Q C 2.104 178.112 176.000 0.013 0.000 0.993 1042 Q CA 1.836 57.652 55.803 0.022 0.000 0.850 1042 Q CB -0.335 28.415 28.738 0.020 0.000 0.916 1042 Q HN 0.592 nan 8.270 nan 0.000 0.417 1043 E N 0.151 120.354 120.200 0.005 0.000 2.038 1043 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 1043 E C 2.116 178.717 176.600 0.002 0.000 1.000 1043 E CA 0.948 57.347 56.400 -0.001 0.000 0.803 1043 E CB -0.171 29.522 29.700 -0.011 0.000 0.750 1043 E HN 0.044 nan 8.360 nan 0.000 0.448 1044 R N 1.236 121.739 120.500 0.005 0.000 2.117 1044 R HA -0.151 4.188 4.340 -0.002 0.000 0.243 1044 R C 2.009 178.315 176.300 0.011 0.000 1.143 1044 R CA 1.722 57.826 56.100 0.008 0.000 0.968 1044 R CB -0.789 29.520 30.300 0.015 0.000 0.863 1044 R HN 0.193 nan 8.270 nan 0.000 0.444 1045 A N -0.672 122.157 122.820 0.015 0.000 1.858 1045 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 1045 A C 2.415 180.005 177.584 0.010 0.000 1.190 1045 A CA 1.747 53.793 52.037 0.015 0.000 0.617 1045 A CB -1.467 17.545 19.000 0.020 0.000 0.827 1045 A HN 0.507 nan 8.150 nan 0.000 0.443 1046 G N -0.797 108.008 108.800 0.008 0.000 2.442 1046 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 1046 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 1046 G C 1.567 176.468 174.900 0.003 0.000 1.141 1046 G CA 1.044 46.147 45.100 0.005 0.000 0.763 1046 G HN 0.679 nan 8.290 nan 0.000 0.554 1047 Q N -0.390 119.411 119.800 0.002 0.000 2.224 1047 Q HA 0.145 4.484 4.340 -0.002 0.000 0.203 1047 Q C 2.364 178.365 176.000 0.000 0.000 0.970 1047 Q CA 0.564 56.367 55.803 -0.001 0.000 0.865 1047 Q CB -0.115 28.622 28.738 -0.002 0.000 0.922 1047 Q HN 0.442 nan 8.270 nan 0.000 0.445 1048 L N -1.224 120.000 121.223 0.003 0.000 2.509 1048 L HA 0.155 4.494 4.340 -0.002 0.000 0.222 1048 L C 1.378 178.249 176.870 0.002 0.000 1.123 1048 L CA 0.518 55.360 54.840 0.003 0.000 0.856 1048 L CB 0.065 42.128 42.059 0.005 0.000 0.985 1048 L HN 0.458 nan 8.230 nan 0.000 0.456 1049 G N -0.362 108.439 108.800 0.003 0.000 2.225 1049 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.254 1049 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.254 1049 G C 0.403 175.305 174.900 0.004 0.000 0.988 1049 G CA -0.223 44.879 45.100 0.003 0.000 0.625 1049 G HN 0.059 nan 8.290 nan 0.000 0.527 1050 L N 0.880 122.106 121.223 0.006 0.000 2.476 1050 L HA 0.611 4.950 4.340 -0.002 0.000 0.264 1050 L C 0.911 177.787 176.870 0.010 0.000 1.224 1050 L CA 0.929 55.773 54.840 0.007 0.000 0.821 1050 L CB 0.704 42.768 42.059 0.009 0.000 1.101 1050 L HN 0.776 nan 8.230 nan 0.000 0.488 1051 A N 3.458 126.284 122.820 0.011 0.000 2.410 1051 A HA 0.675 4.994 4.320 -0.002 0.000 0.289 1051 A C -0.727 176.867 177.584 0.017 0.000 1.200 1051 A CA -0.423 51.622 52.037 0.014 0.000 0.751 1051 A CB 0.644 19.651 19.000 0.012 0.000 1.161 1051 A HN 0.410 nan 8.150 nan 0.000 0.459 1052 I N 1.498 122.082 120.570 0.023 0.000 2.646 1052 I HA 0.319 4.488 4.170 -0.002 0.000 0.299 1052 I C -0.585 175.556 176.117 0.039 0.000 1.036 1052 I CA -0.666 60.651 61.300 0.029 0.000 1.074 1052 I CB 2.088 40.107 38.000 0.032 0.000 1.258 1052 I HN 0.683 nan 8.210 nan 0.000 0.430 1053 D N 6.132 126.560 120.400 0.046 0.000 2.563 1053 D HA 0.206 4.845 4.640 -0.002 0.000 0.222 1053 D C -0.037 176.316 176.300 0.088 0.000 1.145 1053 D CA -0.235 53.801 54.000 0.061 0.000 1.001 1053 D CB -0.201 40.636 40.800 0.061 0.000 1.049 1053 D HN 0.323 nan 8.370 nan 0.000 0.515 1054 L N 3.224 124.498 121.223 0.086 0.000 2.699 1054 L HA 0.010 4.349 4.340 -0.002 0.000 0.283 1054 L C 1.095 178.043 176.870 0.131 0.000 1.166 1054 L CA 0.248 55.156 54.840 0.113 0.000 1.043 1054 L CB -0.279 41.837 42.059 0.094 0.000 1.369 1054 L HN 0.166 nan 8.230 nan 0.000 0.462 1055 K N 3.081 123.594 120.400 0.187 0.000 2.285 1055 K HA 0.099 4.418 4.320 -0.002 0.000 0.286 1055 K C -0.174 176.512 176.600 0.143 0.000 1.072 1055 K CA -0.680 55.710 56.287 0.173 0.000 0.913 1055 K CB 0.735 33.386 32.500 0.251 0.000 1.067 1055 K HN 0.344 nan 8.250 nan 0.000 0.479 1056 D N 2.533 122.986 120.400 0.088 0.000 2.423 1056 D HA 0.073 4.712 4.640 -0.002 0.000 0.238 1056 D C -1.267 175.042 176.300 0.015 0.000 1.142 1056 D CA 0.118 54.165 54.000 0.079 0.000 0.884 1056 D CB 0.988 41.824 40.800 0.060 0.000 1.199 1056 D HN 0.198 nan 8.370 nan 0.000 0.438 1057 V N 2.116 122.056 119.914 0.043 0.000 2.808 1057 V HA 0.582 4.701 4.120 -0.002 0.000 0.308 1057 V C -1.075 174.936 176.094 -0.137 0.000 1.099 1057 V CA -0.467 61.795 62.300 -0.063 0.000 0.920 1057 V CB 1.889 33.703 31.823 -0.015 0.000 1.014 1057 V HN 0.567 nan 8.190 nan 0.000 0.425 1058 S N 5.344 120.840 115.700 -0.339 0.000 2.568 1058 S HA 0.713 5.182 4.470 -0.002 0.000 0.302 1058 S C -2.107 171.831 174.600 -1.104 0.000 1.082 1058 S CA -1.468 56.421 58.200 -0.519 0.000 1.009 1058 S CB 2.151 65.160 63.200 -0.318 0.000 1.069 1058 S HN 0.701 nan 8.310 nan 0.000 0.500 1059 P HA 0.045 nan 4.420 nan 0.000 0.222 1059 P C 1.181 177.740 177.300 -1.235 0.000 1.147 1059 P CA 1.097 63.111 63.100 -1.810 0.000 0.790 1059 P CB 0.004 31.159 31.700 -0.908 0.000 0.780 1060 A N -0.404 121.976 122.820 -0.732 0.000 1.978 1060 A HA 0.125 4.444 4.320 -0.002 0.000 0.220 1060 A C 1.299 178.601 177.584 -0.470 0.000 1.170 1060 A CA 1.650 53.406 52.037 -0.468 0.000 0.636 1060 A CB -0.862 17.957 19.000 -0.302 0.000 0.810 1060 A HN 0.249 nan 8.150 nan 0.000 0.448 1061 A N -1.587 120.883 122.820 -0.584 0.000 2.667 1061 A HA 0.489 4.808 4.320 -0.002 0.000 0.291 1061 A C -0.858 176.495 177.584 -0.385 0.000 1.123 1061 A CA -0.643 51.156 52.037 -0.396 0.000 0.832 1061 A CB -0.325 18.540 19.000 -0.224 0.000 1.396 1061 A HN 0.379 nan 8.150 nan 0.000 0.401 1062 W N 2.529 123.727 121.300 -0.170 0.000 2.137 1062 W HA 0.433 5.091 4.660 -0.002 0.000 0.344 1062 W C -1.843 174.616 176.519 -0.100 0.000 1.286 1062 W CA -0.970 56.289 57.345 -0.143 0.000 1.240 1062 W CB 0.025 29.429 29.460 -0.093 0.000 1.141 1062 W HN 0.435 nan 8.180 nan 0.000 0.579 1063 P HA -0.085 nan 4.420 nan 0.000 0.278 1063 P C 0.305 177.694 177.300 0.148 0.000 1.270 1063 P CA 0.416 63.546 63.100 0.050 0.000 0.800 1063 P CB 0.622 32.293 31.700 -0.048 0.000 1.142 1064 E N -1.190 119.101 120.200 0.153 0.000 2.576 1064 E HA 0.161 4.510 4.350 -0.002 0.000 0.214 1064 E C 0.280 176.976 176.600 0.160 0.000 0.859 1064 E CA 0.326 56.811 56.400 0.141 0.000 1.399 1064 E CB 0.777 30.533 29.700 0.093 0.000 1.374 1064 E HN 0.374 nan 8.360 nan 0.000 0.718 1065 R N 0.890 121.511 120.500 0.201 0.000 2.837 1065 R HA 0.490 4.829 4.340 -0.002 0.000 0.271 1065 R C -2.737 173.691 176.300 0.214 0.000 0.993 1065 R CA -1.990 54.211 56.100 0.168 0.000 0.931 1065 R CB 1.694 32.061 30.300 0.113 0.000 1.206 1065 R HN -0.185 nan 8.270 nan 0.000 0.474 1066 P HA 0.028 nan 4.420 nan 0.000 0.269 1066 P C -0.859 176.338 177.300 -0.172 0.000 1.209 1066 P CA 0.036 63.082 63.100 -0.090 0.000 0.776 1066 P CB 0.682 32.318 31.700 -0.106 0.000 0.876 1067 A N 2.840 125.364 122.820 -0.494 0.000 2.425 1067 A HA 0.140 4.459 4.320 -0.002 0.000 0.242 1067 A C 0.524 178.022 177.584 -0.144 0.000 1.077 1067 A CA -0.212 51.604 52.037 -0.369 0.000 0.781 1067 A CB -0.126 18.536 19.000 -0.564 0.000 1.020 1067 A HN 0.541 nan 8.150 nan 0.000 0.494 1068 K N 1.464 121.833 120.400 -0.051 0.000 2.380 1068 K HA 0.312 4.631 4.320 -0.002 0.000 0.267 1068 K C 0.371 176.950 176.600 -0.036 0.000 0.990 1068 K CA 0.223 56.493 56.287 -0.028 0.000 0.946 1068 K CB 0.386 32.888 32.500 0.003 0.000 0.937 1068 K HN 0.813 nan 8.250 nan 0.000 0.491 1069 A N 2.659 125.461 122.820 -0.030 0.000 2.526 1069 A HA 0.256 4.575 4.320 -0.002 0.000 0.287 1069 A C 0.947 178.522 177.584 -0.014 0.000 1.232 1069 A CA 0.842 52.863 52.037 -0.026 0.000 0.900 1069 A CB -1.270 17.717 19.000 -0.021 0.000 1.077 1069 A HN 1.023 nan 8.150 nan 0.000 0.535 1070 G N 0.969 109.761 108.800 -0.013 0.000 2.273 1070 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.162 1070 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.162 1070 G C -0.034 174.870 174.900 0.007 0.000 1.006 1070 G CA 0.152 45.252 45.100 -0.001 0.000 0.704 1070 G HN 1.020 nan 8.290 nan 0.000 0.487 1071 Q N -0.260 119.537 119.800 -0.004 0.000 2.387 1071 Q HA 0.834 5.173 4.340 -0.002 0.000 0.273 1071 Q C -1.739 174.251 176.000 -0.017 0.000 1.089 1071 Q CA -1.129 54.681 55.803 0.012 0.000 0.824 1071 Q CB 2.137 30.890 28.738 0.024 0.000 1.367 1071 Q HN 0.549 nan 8.270 nan 0.000 0.443 1072 L N 2.779 124.026 121.223 0.039 0.000 2.516 1072 L HA 0.416 4.755 4.340 -0.002 0.000 0.267 1072 L C -1.856 175.137 176.870 0.205 0.000 0.957 1072 L CA -0.210 54.657 54.840 0.045 0.000 0.860 1072 L CB 1.572 43.667 42.059 0.061 0.000 1.265 1072 L HN 0.705 nan 8.230 nan 0.000 0.403 1073 Y N 4.136 124.497 120.300 0.102 0.000 2.497 1073 Y HA 0.466 5.015 4.550 -0.002 0.000 0.334 1073 Y C 0.074 176.067 175.900 0.155 0.000 1.199 1073 Y CA -0.796 57.382 58.100 0.130 0.000 1.425 1073 Y CB 1.171 39.720 38.460 0.147 0.000 1.291 1073 Y HN 0.351 nan 8.280 nan 0.000 0.562 1074 V N 3.153 123.269 119.914 0.338 0.000 2.577 1074 V HA 0.009 4.128 4.120 -0.002 0.000 0.294 1074 V C -1.189 175.122 176.094 0.362 0.000 1.052 1074 V CA -0.922 61.557 62.300 0.298 0.000 0.891 1074 V CB 1.428 33.382 31.823 0.217 0.000 1.017 1074 V HN 0.719 nan 8.190 nan 0.000 0.436 1075 W N 5.513 126.931 121.300 0.198 0.000 2.247 1075 W HA 0.409 5.068 4.660 -0.002 0.000 0.394 1075 W C 0.333 176.952 176.519 0.166 0.000 0.939 1075 W CA -1.222 56.249 57.345 0.209 0.000 1.548 1075 W CB 0.012 29.672 29.460 0.334 0.000 1.610 1075 W HN 0.714 nan 8.180 nan 0.000 0.336 1076 D N 3.166 123.755 120.400 0.315 0.000 2.658 1076 D HA -0.037 4.602 4.640 -0.002 0.000 0.230 1076 D C -0.392 175.915 176.300 0.012 0.000 1.118 1076 D CA 1.242 55.330 54.000 0.148 0.000 0.848 1076 D CB 0.801 41.686 40.800 0.142 0.000 1.160 1076 D HN 0.190 nan 8.370 nan 0.000 0.497 1077 T N 6.119 120.694 114.554 0.035 0.000 2.890 1077 T HA 0.364 4.713 4.350 -0.002 0.000 0.295 1077 T C -2.509 172.286 174.700 0.158 0.000 0.993 1077 T CA -1.259 60.856 62.100 0.026 0.000 0.979 1077 T CB 2.055 70.903 68.868 -0.033 0.000 0.967 1077 T HN 0.276 nan 8.240 nan 0.000 0.441 1078 P HA 0.201 nan 4.420 nan 0.000 0.267 1078 P C -0.355 176.934 177.300 -0.019 0.000 1.205 1078 P CA -0.348 62.768 63.100 0.027 0.000 0.765 1078 P CB 0.896 32.606 31.700 0.017 0.000 0.828 1079 L N 2.629 123.718 121.223 -0.225 0.000 2.456 1079 L HA 0.302 4.641 4.340 -0.002 0.000 0.257 1079 L C 1.833 178.605 176.870 -0.164 0.000 1.162 1079 L CA -0.339 54.261 54.840 -0.402 0.000 0.808 1079 L CB 0.437 42.216 42.059 -0.465 0.000 1.136 1079 L HN 0.386 nan 8.230 nan 0.000 0.466 1080 A N 1.008 123.748 122.820 -0.133 0.000 2.014 1080 A HA 0.580 4.899 4.320 -0.002 0.000 0.210 1080 A C 0.623 178.163 177.584 -0.073 0.000 1.188 1080 A CA 0.855 52.852 52.037 -0.066 0.000 0.731 1080 A CB 0.095 19.075 19.000 -0.033 0.000 0.858 1080 A HN 0.694 nan 8.150 nan 0.000 0.464 1081 A N -0.255 122.505 122.820 -0.100 0.000 2.556 1081 A HA 0.691 5.010 4.320 -0.002 0.000 0.294 1081 A C -3.000 174.521 177.584 -0.104 0.000 1.091 1081 A CA -1.671 50.315 52.037 -0.084 0.000 0.704 1081 A CB 0.749 19.710 19.000 -0.065 0.000 1.300 1081 A HN 0.063 nan 8.150 nan 0.000 0.406 1082 P HA 0.328 nan 4.420 nan 0.000 0.270 1082 P C -0.569 176.681 177.300 -0.084 0.000 1.227 1082 P CA 0.108 63.159 63.100 -0.081 0.000 0.788 1082 P CB 0.601 32.267 31.700 -0.057 0.000 0.926 1083 V N 1.594 121.459 119.914 -0.081 0.000 2.864 1083 V HA 0.548 4.667 4.120 -0.002 0.000 0.314 1083 V C 0.379 176.442 176.094 -0.051 0.000 1.073 1083 V CA -0.707 61.549 62.300 -0.073 0.000 0.956 1083 V CB 1.891 33.663 31.823 -0.084 0.000 1.023 1083 V HN 0.585 nan 8.190 nan 0.000 0.435 1084 R N 4.482 124.955 120.500 -0.046 0.000 2.473 1084 R HA 0.425 4.764 4.340 -0.002 0.000 0.303 1084 R C -2.838 173.443 176.300 -0.032 0.000 1.002 1084 R CA -1.821 54.258 56.100 -0.035 0.000 0.884 1084 R CB 2.325 32.605 30.300 -0.033 0.000 1.173 1084 R HN 0.509 nan 8.270 nan 0.000 0.464 1085 P HA -0.073 nan 4.420 nan 0.000 0.259 1085 P C 0.403 177.690 177.300 -0.022 0.000 1.163 1085 P CA 1.659 64.747 63.100 -0.019 0.000 0.760 1085 P CB 0.694 32.387 31.700 -0.012 0.000 0.762 1086 G N 1.989 110.774 108.800 -0.024 0.000 2.179 1086 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 1086 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 1086 G C 0.055 174.929 174.900 -0.043 0.000 0.977 1086 G CA 0.205 45.288 45.100 -0.028 0.000 0.641 1086 G HN 0.738 nan 8.290 nan 0.000 0.533 1087 Q N 0.496 120.266 119.800 -0.050 0.000 2.401 1087 Q HA 0.638 4.977 4.340 -0.002 0.000 0.260 1087 Q C 0.382 176.333 176.000 -0.081 0.000 1.034 1087 Q CA -0.827 54.940 55.803 -0.061 0.000 0.737 1087 Q CB 0.477 29.186 28.738 -0.048 0.000 1.227 1087 Q HN 0.397 nan 8.270 nan 0.000 0.488 1088 L N 2.667 123.821 121.223 -0.115 0.000 2.461 1088 L HA 0.257 4.596 4.340 -0.002 0.000 0.272 1088 L C 0.021 176.829 176.870 -0.104 0.000 1.197 1088 L CA 0.360 55.111 54.840 -0.147 0.000 0.836 1088 L CB 0.464 42.372 42.059 -0.252 0.000 1.105 1088 L HN 0.622 nan 8.230 nan 0.000 0.477 1089 D N 1.180 121.525 120.400 -0.092 0.000 2.616 1089 D HA 0.145 4.784 4.640 -0.002 0.000 0.238 1089 D C 0.715 176.979 176.300 -0.060 0.000 1.354 1089 D CA -0.633 53.326 54.000 -0.068 0.000 0.970 1089 D CB 1.295 42.058 40.800 -0.062 0.000 1.369 1089 D HN 0.518 nan 8.370 nan 0.000 0.585 1090 R N 2.635 123.104 120.500 -0.050 0.000 2.200 1090 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 1090 R C 1.487 177.766 176.300 -0.035 0.000 1.127 1090 R CA 1.356 57.432 56.100 -0.041 0.000 0.989 1090 R CB -0.319 29.963 30.300 -0.029 0.000 0.869 1090 R HN 0.211 nan 8.270 nan 0.000 0.459 1091 A N 1.770 124.570 122.820 -0.034 0.000 2.019 1091 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 1091 A C 1.366 178.936 177.584 -0.023 0.000 1.164 1091 A CA 1.241 53.261 52.037 -0.029 0.000 0.644 1091 A CB -0.299 18.681 19.000 -0.034 0.000 0.805 1091 A HN 0.359 nan 8.150 nan 0.000 0.449 1092 N N -0.314 118.371 118.700 -0.025 0.000 2.268 1092 N HA 0.238 4.977 4.740 -0.002 0.000 0.204 1092 N C 1.421 176.962 175.510 0.052 0.000 1.124 1092 N CA 0.752 53.809 53.050 0.013 0.000 0.838 1092 N CB 0.188 38.657 38.487 -0.029 0.000 0.994 1092 N HN 0.455 nan 8.380 nan 0.000 0.489 1093 A N 1.063 123.871 122.820 -0.021 0.000 1.902 1093 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 1093 A C 2.325 179.841 177.584 -0.113 0.000 1.181 1093 A CA 1.738 53.721 52.037 -0.090 0.000 0.623 1093 A CB -0.523 18.415 19.000 -0.103 0.000 0.818 1093 A HN 0.274 nan 8.150 nan 0.000 0.443 1094 A N -1.375 121.414 122.820 -0.051 0.000 1.972 1094 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 1094 A C 2.096 179.653 177.584 -0.045 0.000 1.169 1094 A CA 1.635 53.642 52.037 -0.049 0.000 0.635 1094 A CB -0.804 18.193 19.000 -0.005 0.000 0.810 1094 A HN 0.850 nan 8.150 nan 0.000 0.446 1095 Y N 0.595 120.832 120.300 -0.105 0.000 2.224 1095 Y HA -0.172 4.377 4.550 -0.002 0.000 0.289 1095 Y C 2.102 177.926 175.900 -0.125 0.000 1.146 1095 Y CA 1.840 59.880 58.100 -0.099 0.000 1.182 1095 Y CB -0.433 37.976 38.460 -0.085 0.000 0.983 1095 Y HN 0.053 nan 8.280 nan 0.000 0.524 1096 V N 1.029 120.714 119.914 -0.382 0.000 2.261 1096 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 1096 V C 2.515 178.320 176.094 -0.481 0.000 1.047 1096 V CA 2.165 64.159 62.300 -0.510 0.000 1.015 1096 V CB -0.814 30.793 31.823 -0.361 0.000 0.642 1096 V HN 0.492 nan 8.190 nan 0.000 0.446 1097 L N -0.034 120.921 121.223 -0.446 0.000 2.191 1097 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 1097 L C 2.569 179.340 176.870 -0.165 0.000 1.103 1097 L CA 1.580 56.151 54.840 -0.448 0.000 0.769 1097 L CB -0.657 41.139 42.059 -0.439 0.000 0.908 1097 L HN 0.411 nan 8.230 nan 0.000 0.438 1098 E N 0.878 120.968 120.200 -0.184 0.000 2.051 1098 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 1098 E C 2.157 178.656 176.600 -0.168 0.000 0.991 1098 E CA 2.197 58.523 56.400 -0.125 0.000 0.799 1098 E CB -0.200 29.418 29.700 -0.136 0.000 0.748 1098 E HN 0.502 nan 8.360 nan 0.000 0.449 1099 T N -0.906 113.465 114.554 -0.306 0.000 2.746 1099 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 1099 T C 2.082 176.735 174.700 -0.078 0.000 1.039 1099 T CA 1.471 63.417 62.100 -0.255 0.000 1.142 1099 T CB -0.583 68.072 68.868 -0.354 0.000 0.866 1099 T HN 0.179 nan 8.240 nan 0.000 0.444 1100 L N 0.841 122.038 121.223 -0.043 0.000 2.046 1100 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 1100 L C 3.200 180.226 176.870 0.261 0.000 1.077 1100 L CA 1.705 56.629 54.840 0.139 0.000 0.747 1100 L CB -1.193 40.953 42.059 0.144 0.000 0.896 1100 L HN 0.352 nan 8.230 nan 0.000 0.432 1101 T N -0.783 113.932 114.554 0.269 0.000 2.777 1101 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 1101 T C 2.038 176.846 174.700 0.180 0.000 1.040 1101 T CA 1.085 63.327 62.100 0.237 0.000 1.141 1101 T CB -0.137 68.854 68.868 0.205 0.000 0.868 1101 T HN 0.273 nan 8.240 nan 0.000 0.444 1102 R N 0.922 121.499 120.500 0.128 0.000 2.073 1102 R HA 0.000 4.339 4.340 -0.002 0.000 0.234 1102 R C 2.833 179.382 176.300 0.414 0.000 1.134 1102 R CA 1.356 57.570 56.100 0.189 0.000 0.952 1102 R CB -0.502 29.709 30.300 -0.149 0.000 0.850 1102 R HN 0.366 nan 8.270 nan 0.000 0.433 1103 A N 0.694 123.709 122.820 0.326 0.000 1.877 1103 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 1103 A C 2.402 180.199 177.584 0.354 0.000 1.186 1103 A CA 1.793 54.049 52.037 0.365 0.000 0.620 1103 A CB -1.196 17.908 19.000 0.173 0.000 0.822 1103 A HN 0.470 nan 8.150 nan 0.000 0.443 1104 G N -1.126 107.822 108.800 0.246 0.000 2.421 1104 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 1104 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 1104 G C 1.635 176.627 174.900 0.154 0.000 1.171 1104 G CA 1.322 46.529 45.100 0.179 0.000 0.775 1104 G HN 0.523 nan 8.290 nan 0.000 0.543 1105 Q N 0.755 120.652 119.800 0.163 0.000 2.170 1105 Q HA 0.073 4.412 4.340 -0.002 0.000 0.203 1105 Q C 2.522 178.581 176.000 0.099 0.000 0.976 1105 Q CA 1.806 57.683 55.803 0.123 0.000 0.858 1105 Q CB -0.908 27.915 28.738 0.143 0.000 0.907 1105 Q HN 0.325 nan 8.270 nan 0.000 0.433 1106 G N -0.585 108.311 108.800 0.159 0.000 2.440 1106 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 1106 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 1106 G C 1.559 176.359 174.900 -0.166 0.000 1.154 1106 G CA 1.026 46.042 45.100 -0.140 0.000 0.767 1106 G HN 0.491 nan 8.290 nan 0.000 0.552 1107 C N 0.213 119.578 119.300 0.108 0.000 2.453 1107 C HA 0.090 4.549 4.460 -0.002 0.000 0.277 1107 C C 2.897 177.854 174.990 -0.054 0.000 1.262 1107 C CA 0.468 59.514 59.018 0.046 0.000 1.718 1107 C CB -1.111 26.684 27.740 0.092 0.000 2.031 1107 C HN 0.428 nan 8.230 nan 0.000 0.480 1108 L N 0.730 121.937 121.223 -0.026 0.000 2.127 1108 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 1108 L C 2.078 178.881 176.870 -0.111 0.000 1.089 1108 L CA 1.432 56.246 54.840 -0.043 0.000 0.757 1108 L CB -0.641 41.418 42.059 0.001 0.000 0.899 1108 L HN 0.407 nan 8.230 nan 0.000 0.434 1109 D N -0.658 119.628 120.400 -0.191 0.000 2.289 1109 D HA 0.008 4.647 4.640 -0.002 0.000 0.207 1109 D C 1.713 177.704 176.300 -0.514 0.000 0.966 1109 D CA 1.242 55.031 54.000 -0.351 0.000 0.868 1109 D CB 0.495 41.025 40.800 -0.451 0.000 0.943 1109 D HN 0.409 nan 8.370 nan 0.000 0.514 1110 G N 0.321 108.851 108.800 -0.450 0.000 2.179 1110 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 1110 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 1110 G C 0.864 175.522 174.900 -0.402 0.000 0.990 1110 G CA 0.050 44.932 45.100 -0.364 0.000 0.646 1110 G HN 0.321 nan 8.290 nan 0.000 0.517 1111 H N -0.542 118.296 119.070 -0.386 0.000 2.470 1111 H HA 0.249 4.804 4.556 -0.002 0.000 0.289 1111 H C 0.821 175.766 175.328 -0.639 0.000 1.033 1111 H CA 0.673 56.332 56.048 -0.647 0.000 1.331 1111 H CB 0.071 29.208 29.762 -1.041 0.000 1.414 1111 H HN 0.495 nan 8.280 nan 0.000 0.545 1112 F N -0.702 119.071 119.950 -0.296 0.000 2.482 1112 F HA 0.482 5.008 4.527 -0.001 0.000 0.331 1112 F C 0.952 176.544 175.800 -0.346 0.000 1.115 1112 F CA -0.974 56.822 58.000 -0.339 0.000 0.955 1112 F CB 1.882 40.737 39.000 -0.241 0.000 1.136 1112 F HN -0.102 nan 8.300 nan 0.000 0.452 1113 A N 2.576 125.197 122.820 -0.333 0.000 2.123 1113 A HA 0.540 4.859 4.320 -0.002 0.000 0.214 1113 A C 0.908 178.302 177.584 -0.316 0.000 1.152 1113 A CA 0.918 52.707 52.037 -0.413 0.000 0.728 1113 A CB -0.325 18.274 19.000 -0.669 0.000 0.814 1113 A HN 0.963 nan 8.150 nan 0.000 0.464 1117 T N 2.362 116.901 114.554 -0.025 0.000 2.797 1117 T HA 0.966 5.315 4.350 -0.002 0.000 0.279 1117 T C -0.000 174.722 174.700 0.037 0.000 0.991 1117 T CA -0.541 61.573 62.100 0.024 0.000 0.979 1117 T CB 1.800 70.647 68.868 -0.035 0.000 0.943 1117 T HN 0.794 nan 8.240 nan 0.000 0.444 1118 A N 4.176 127.051 122.820 0.093 0.000 2.252 1118 A HA 0.799 5.118 4.320 -0.002 0.000 0.305 1118 A C -2.518 175.155 177.584 0.149 0.000 1.097 1118 A CA -2.170 49.920 52.037 0.088 0.000 0.849 1118 A CB -0.419 18.636 19.000 0.090 0.000 1.142 1118 A HN 0.686 nan 8.150 nan 0.000 0.499 1119 P HA 0.214 nan 4.420 nan 0.000 0.265 1119 P C -0.566 176.800 177.300 0.110 0.000 1.187 1119 P CA 0.302 63.493 63.100 0.151 0.000 0.766 1119 P CB 0.407 32.213 31.700 0.176 0.000 0.820 1120 V N 0.236 120.195 119.914 0.075 0.000 2.914 1120 V HA 0.519 4.638 4.120 -0.002 0.000 0.314 1120 V C -0.730 175.383 176.094 0.031 0.000 1.084 1120 V CA -0.640 61.629 62.300 -0.051 0.000 0.963 1120 V CB 2.249 33.865 31.823 -0.344 0.000 1.025 1120 V HN 0.556 nan 8.190 nan 0.000 0.432 1121 H N 2.753 121.777 119.070 -0.078 0.000 2.623 1121 H HA 0.393 4.948 4.556 -0.002 0.000 0.299 1121 H C 0.754 176.056 175.328 -0.043 0.000 1.052 1121 H CA -0.066 55.962 56.048 -0.033 0.000 1.231 1121 H CB 1.754 31.495 29.762 -0.035 0.000 1.389 1121 H HN 1.034 nan 8.280 nan 0.000 0.469 1122 K N 3.170 123.494 120.400 -0.127 0.000 2.063 1122 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 1122 K C 1.814 178.441 176.600 0.045 0.000 1.048 1122 K CA 1.552 57.889 56.287 0.082 0.000 0.928 1122 K CB -0.240 32.326 32.500 0.110 0.000 0.713 1122 K HN 0.741 nan 8.250 nan 0.000 0.442 1123 G N 0.919 109.649 108.800 -0.116 0.000 2.491 1123 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 1123 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 1123 G C 1.477 176.515 174.900 0.230 0.000 1.180 1123 G CA 0.990 46.164 45.100 0.124 0.000 0.774 1123 G HN 0.296 nan 8.290 nan 0.000 0.562 1124 V N 0.842 120.985 119.914 0.380 0.000 2.626 1124 V HA -0.053 4.066 4.120 -0.002 0.000 0.252 1124 V C 2.686 178.788 176.094 0.012 0.000 1.067 1124 V CA 1.501 63.857 62.300 0.094 0.000 1.081 1124 V CB -0.251 31.549 31.823 -0.039 0.000 0.686 1124 V HN 0.468 nan 8.190 nan 0.000 0.468 1125 I N 0.381 120.933 120.570 -0.030 0.000 2.286 1125 I HA -0.151 4.018 4.170 -0.002 0.000 0.245 1125 I C 2.263 178.361 176.117 -0.031 0.000 1.104 1125 I CA 1.387 62.602 61.300 -0.141 0.000 1.397 1125 I CB -0.570 37.160 38.000 -0.450 0.000 1.072 1125 I HN 0.351 nan 8.210 nan 0.000 0.417 1126 N N 1.007 119.734 118.700 0.044 0.000 2.244 1126 N HA -0.164 4.574 4.740 -0.002 0.000 0.183 1126 N C 1.623 177.158 175.510 0.042 0.000 1.016 1126 N CA 1.164 54.256 53.050 0.069 0.000 0.866 1126 N CB -0.216 38.323 38.487 0.087 0.000 0.980 1126 N HN 0.479 nan 8.380 nan 0.000 0.430 1127 E N 0.678 120.898 120.200 0.034 0.000 2.204 1127 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 1127 E C 1.444 178.049 176.600 0.008 0.000 0.989 1127 E CA 0.696 57.109 56.400 0.022 0.000 0.824 1127 E CB -0.002 29.709 29.700 0.018 0.000 0.756 1127 E HN 0.324 nan 8.360 nan 0.000 0.477 1128 A N 0.396 123.216 122.820 -0.001 0.000 2.238 1128 A HA 0.221 4.540 4.320 -0.002 0.000 0.208 1128 A C 1.698 179.285 177.584 0.005 0.000 1.177 1128 A CA 0.787 52.820 52.037 -0.007 0.000 0.804 1128 A CB -0.258 18.727 19.000 -0.026 0.000 0.823 1128 A HN 0.317 nan 8.150 nan 0.000 0.482 1129 G N -0.905 107.905 108.800 0.016 0.000 2.136 1129 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.242 1129 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.242 1129 G C -0.005 174.918 174.900 0.037 0.000 0.989 1129 G CA 0.226 45.342 45.100 0.027 0.000 0.682 1129 G HN 0.479 nan 8.290 nan 0.000 0.522 1130 I N 1.292 121.885 120.570 0.039 0.000 2.315 1130 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 1130 I C -1.977 174.212 176.117 0.120 0.000 1.006 1130 I CA -2.371 58.965 61.300 0.061 0.000 1.265 1130 I CB 1.536 39.546 38.000 0.017 0.000 1.387 1130 I HN -0.166 nan 8.210 nan 0.000 0.475 1131 P HA -0.012 nan 4.420 nan 0.000 0.258 1131 P C -0.921 176.553 177.300 0.290 0.000 1.187 1131 P CA 0.477 63.676 63.100 0.165 0.000 0.767 1131 P CB -0.027 31.751 31.700 0.130 0.000 0.770 1132 F N 2.919 122.902 119.950 0.055 0.000 3.287 1132 F HA 0.190 4.716 4.527 -0.002 0.000 0.379 1132 F C 0.733 176.560 175.800 0.045 0.000 1.268 1132 F CA -0.192 57.842 58.000 0.057 0.000 1.220 1132 F CB 0.706 39.697 39.000 -0.015 0.000 1.687 1132 F HN 0.069 nan 8.300 nan 0.000 0.648 1133 S N 2.211 117.746 115.700 -0.275 0.000 2.461 1133 S HA 0.463 4.932 4.470 -0.002 0.000 0.228 1133 S C 0.798 175.164 174.600 -0.390 0.000 1.005 1133 S CA 0.765 58.828 58.200 -0.229 0.000 0.942 1133 S CB -0.107 63.012 63.200 -0.134 0.000 0.776 1133 S HN 1.048 nan 8.310 nan 0.000 0.514 1134 G N -0.851 107.385 108.800 -0.940 0.000 2.336 1134 G HA2 0.217 4.176 3.960 -0.002 0.000 0.300 1134 G HA3 0.217 4.176 3.960 -0.002 0.000 0.300 1134 G C -0.155 174.306 174.900 -0.732 0.000 1.375 1134 G CA -0.585 44.065 45.100 -0.750 0.000 0.885 1134 G HN 0.018 nan 8.290 nan 0.000 0.599 1135 H N 0.067 119.034 119.070 -0.172 0.000 2.265 1135 H HA -0.077 4.477 4.556 -0.002 0.000 0.295 1135 H C 2.827 178.205 175.328 0.083 0.000 1.084 1135 H CA 2.800 58.922 56.048 0.122 0.000 1.261 1135 H CB -0.327 29.521 29.762 0.142 0.000 1.360 1135 H HN 0.455 nan 8.280 nan 0.000 0.487 1136 T N 0.828 115.480 114.554 0.164 0.000 2.777 1136 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 1136 T C 1.886 176.619 174.700 0.056 0.000 1.040 1136 T CA 1.469 63.616 62.100 0.079 0.000 1.141 1136 T CB -0.007 68.882 68.868 0.036 0.000 0.868 1136 T HN 0.331 nan 8.240 nan 0.000 0.444 1137 E N 0.812 121.012 120.200 -0.000 0.000 2.110 1137 E HA -0.032 4.317 4.350 -0.002 0.000 0.193 1137 E C 1.622 178.225 176.600 0.006 0.000 0.988 1137 E CA 0.619 57.001 56.400 -0.030 0.000 0.804 1137 E CB -0.533 29.112 29.700 -0.092 0.000 0.745 1137 E HN 0.483 nan 8.360 nan 0.000 0.458 1138 F N 0.840 120.723 119.950 -0.113 0.000 2.069 1138 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 1138 F C 1.782 177.600 175.800 0.031 0.000 1.113 1138 F CA 1.444 59.442 58.000 -0.004 0.000 1.214 1138 F CB -0.189 38.910 39.000 0.165 0.000 0.978 1138 F HN -0.037 nan 8.300 nan 0.000 0.474 1139 L N -0.417 120.912 121.223 0.178 0.000 2.093 1139 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 1139 L C 2.746 179.587 176.870 -0.048 0.000 1.085 1139 L CA 0.990 55.867 54.840 0.062 0.000 0.755 1139 L CB -1.265 40.878 42.059 0.139 0.000 0.904 1139 L HN 0.246 nan 8.230 nan 0.000 0.435 1140 A N 0.152 122.950 122.820 -0.036 0.000 1.877 1140 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 1140 A C 1.934 179.442 177.584 -0.127 0.000 1.186 1140 A CA 2.003 54.007 52.037 -0.056 0.000 0.620 1140 A CB -0.518 18.463 19.000 -0.033 0.000 0.822 1140 A HN 0.329 nan 8.150 nan 0.000 0.443 1141 D N -0.452 119.840 120.400 -0.180 0.000 2.117 1141 D HA -0.133 4.505 4.640 -0.002 0.000 0.197 1141 D C 1.841 177.886 176.300 -0.425 0.000 0.987 1141 D CA 1.320 55.158 54.000 -0.269 0.000 0.829 1141 D CB -0.451 40.196 40.800 -0.255 0.000 0.961 1141 D HN 0.340 nan 8.370 nan 0.000 0.460 1142 L N 0.869 121.847 121.223 -0.408 0.000 2.046 1142 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 1142 L C 2.074 178.778 176.870 -0.277 0.000 1.077 1142 L CA 2.058 56.673 54.840 -0.375 0.000 0.747 1142 L CB -1.077 40.793 42.059 -0.315 0.000 0.896 1142 L HN 0.119 nan 8.230 nan 0.000 0.432 1143 T N -4.623 109.828 114.554 -0.171 0.000 3.129 1143 T HA 0.017 4.366 4.350 -0.002 0.000 0.251 1143 T C 0.546 175.270 174.700 0.040 0.000 1.117 1143 T CA 0.220 62.299 62.100 -0.035 0.000 1.034 1143 T CB -0.660 68.205 68.868 -0.005 0.000 0.968 1143 T HN 0.538 nan 8.240 nan 0.000 0.526 1144 H N 0.379 119.424 119.070 -0.041 0.000 2.839 1144 H HA -0.113 4.442 4.556 -0.001 0.000 0.298 1144 H C -0.736 174.579 175.328 -0.022 0.000 1.224 1144 H CA 1.106 57.135 56.048 -0.032 0.000 1.144 1144 H CB -2.357 27.390 29.762 -0.026 0.000 1.372 1144 H HN 0.433 nan 8.280 nan 0.000 0.408 1145 T N -0.126 114.443 114.554 0.024 0.000 2.743 1145 T HA 0.491 4.840 4.350 -0.002 0.000 0.292 1145 T C 1.345 176.050 174.700 0.009 0.000 0.972 1145 T CA 0.251 62.365 62.100 0.022 0.000 0.967 1145 T CB 1.694 70.568 68.868 0.010 0.000 0.926 1145 T HN 0.448 nan 8.240 nan 0.000 0.459 1146 A N 3.497 126.328 122.820 0.018 0.000 1.929 1146 A HA 0.101 4.420 4.320 -0.002 0.000 0.216 1146 A C 1.053 178.642 177.584 0.007 0.000 1.176 1146 A CA 1.047 53.091 52.037 0.012 0.000 0.628 1146 A CB 0.011 19.021 19.000 0.017 0.000 0.816 1146 A HN 0.610 nan 8.150 nan 0.000 0.444 1147 Q N -1.179 118.627 119.800 0.010 0.000 2.347 1147 Q HA 0.540 4.879 4.340 -0.002 0.000 0.271 1147 Q C -0.947 175.060 176.000 0.011 0.000 1.064 1147 Q CA -0.244 55.564 55.803 0.009 0.000 0.800 1147 Q CB 2.499 31.244 28.738 0.012 0.000 1.304 1147 Q HN 0.499 nan 8.270 nan 0.000 0.438 1148 V N -0.087 119.832 119.914 0.008 0.000 3.102 1148 V HA 0.960 5.079 4.120 -0.002 0.000 0.312 1148 V C -0.959 175.139 176.094 0.008 0.000 1.135 1148 V CA -0.683 61.623 62.300 0.010 0.000 1.022 1148 V CB 1.968 33.796 31.823 0.008 0.000 1.056 1148 V HN 0.530 nan 8.190 nan 0.000 0.436 1153 A N 0.720 123.531 122.820 -0.015 0.000 2.594 1153 A HA 0.911 5.230 4.320 -0.002 0.000 0.295 1153 A C -0.942 176.645 177.584 0.005 0.000 1.071 1153 A CA -0.362 51.672 52.037 -0.006 0.000 0.685 1153 A CB 2.346 21.347 19.000 0.001 0.000 1.285 1153 A HN 0.669 nan 8.150 nan 0.000 0.405 1154 T N -0.206 114.355 114.554 0.012 0.000 2.841 1154 T HA 0.509 4.858 4.350 -0.002 0.000 0.296 1154 T C -0.775 173.940 174.700 0.026 0.000 1.166 1154 T CA -0.694 61.418 62.100 0.020 0.000 1.007 1154 T CB 0.965 69.844 68.868 0.019 0.000 1.253 1154 T HN 0.693 nan 8.240 nan 0.000 0.511 1155 R N 1.222 121.741 120.500 0.031 0.000 2.473 1155 R HA 0.345 4.684 4.340 -0.002 0.000 0.315 1155 R C 1.323 177.642 176.300 0.031 0.000 0.972 1155 R CA 1.179 57.298 56.100 0.033 0.000 1.047 1155 R CB -0.349 29.972 30.300 0.034 0.000 0.932 1155 R HN 1.023 nan 8.270 nan 0.000 0.411 1156 G N 1.751 110.568 108.800 0.028 0.000 2.143 1156 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.249 1156 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.249 1156 G C -0.448 174.466 174.900 0.023 0.000 0.981 1156 G CA 0.051 45.166 45.100 0.024 0.000 0.665 1156 G HN 0.487 nan 8.290 nan 0.000 0.528 1157 L N -0.278 120.957 121.223 0.021 0.000 2.588 1157 L HA 0.742 5.081 4.340 -0.002 0.000 0.263 1157 L C -0.703 176.172 176.870 0.008 0.000 0.935 1157 L CA -1.037 53.820 54.840 0.028 0.000 0.891 1157 L CB 1.452 43.551 42.059 0.065 0.000 1.318 1157 L HN 0.204 nan 8.230 nan 0.000 0.409 1158 R N 4.146 124.636 120.500 -0.016 0.000 2.534 1158 R HA 0.854 5.193 4.340 -0.002 0.000 0.301 1158 R C -1.504 174.783 176.300 -0.022 0.000 0.961 1158 R CA -0.955 55.113 56.100 -0.053 0.000 0.871 1158 R CB 2.458 32.669 30.300 -0.148 0.000 1.170 1158 R HN 0.393 nan 8.270 nan 0.000 0.446 1159 V N 2.424 122.331 119.914 -0.013 0.000 2.419 1159 V HA 0.428 4.546 4.120 -0.002 0.000 0.287 1159 V C -0.077 176.001 176.094 -0.027 0.000 1.017 1159 V CA -0.850 61.458 62.300 0.014 0.000 0.844 1159 V CB 1.461 33.325 31.823 0.069 0.000 1.011 1159 V HN 0.941 nan 8.190 nan 0.000 0.429 1160 A N 5.951 128.750 122.820 -0.035 0.000 2.302 1160 A HA 0.887 5.206 4.320 -0.002 0.000 0.285 1160 A C -0.573 176.990 177.584 -0.035 0.000 1.105 1160 A CA -0.391 51.622 52.037 -0.039 0.000 0.816 1160 A CB 0.629 19.606 19.000 -0.038 0.000 1.067 1160 A HN 0.793 nan 8.150 nan 0.000 0.489 1161 L N 1.405 122.605 121.223 -0.037 0.000 2.341 1161 L HA 0.484 4.823 4.340 -0.002 0.000 0.278 1161 L C 1.231 178.094 176.870 -0.011 0.000 1.005 1161 L CA -0.582 54.238 54.840 -0.033 0.000 0.818 1161 L CB 1.925 43.953 42.059 -0.051 0.000 1.259 1161 L HN 0.884 nan 8.230 nan 0.000 0.418 1162 A N 1.840 124.664 122.820 0.006 0.000 1.968 1162 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 1162 A C 0.945 178.547 177.584 0.029 0.000 1.169 1162 A CA 1.466 53.516 52.037 0.020 0.000 0.638 1162 A CB -0.203 18.817 19.000 0.033 0.000 0.812 1162 A HN 0.726 nan 8.150 nan 0.000 0.446 1163 T N -4.351 110.232 114.554 0.048 0.000 2.906 1163 T HA 0.561 4.910 4.350 -0.002 0.000 0.295 1163 T C 0.212 174.936 174.700 0.040 0.000 1.061 1163 T CA 0.149 62.280 62.100 0.051 0.000 1.000 1163 T CB 1.851 70.770 68.868 0.086 0.000 1.103 1163 T HN 0.377 nan 8.240 nan 0.000 0.486 1164 T N -0.839 113.713 114.554 -0.004 0.000 3.066 1164 T HA 0.288 4.637 4.350 -0.002 0.000 0.176 1164 T C 0.221 174.877 174.700 -0.073 0.000 0.826 1164 T CA -0.243 61.799 62.100 -0.096 0.000 1.280 1164 T CB -0.709 67.999 68.868 -0.267 0.000 2.214 1164 T HN 0.767 nan 8.240 nan 0.000 0.399 1165 H N 1.577 120.688 119.070 0.070 0.000 2.982 1165 H HA 0.645 5.200 4.556 -0.001 0.000 0.261 1165 H C -0.729 174.598 175.328 -0.003 0.000 1.603 1165 H CA -0.446 55.608 56.048 0.010 0.000 1.398 1165 H CB -0.350 29.411 29.762 -0.001 0.000 1.693 1165 H HN 0.186 nan 8.280 nan 0.000 0.535 1166 L N 2.918 124.197 121.223 0.095 0.000 2.393 1166 L HA 0.431 4.770 4.340 -0.002 0.000 0.260 1166 L C -2.231 174.650 176.870 0.017 0.000 1.002 1166 L CA -2.352 52.516 54.840 0.047 0.000 0.818 1166 L CB 2.437 44.517 42.059 0.035 0.000 1.369 1166 L HN 0.361 nan 8.230 nan 0.000 0.412 1167 P HA 0.029 nan 4.420 nan 0.000 0.269 1167 P C 0.688 177.966 177.300 -0.037 0.000 1.209 1167 P CA -0.433 62.654 63.100 -0.020 0.000 0.776 1167 P CB 0.717 32.405 31.700 -0.021 0.000 0.876 1168 L N 4.034 125.224 121.223 -0.055 0.000 2.081 1168 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 1168 L C 2.018 178.817 176.870 -0.118 0.000 1.080 1168 L CA 2.139 56.913 54.840 -0.109 0.000 0.754 1168 L CB -0.606 41.384 42.059 -0.114 0.000 0.893 1168 L HN 0.490 nan 8.230 nan 0.000 0.433 1169 R N -0.517 119.937 120.500 -0.077 0.000 2.241 1169 R HA -0.135 4.204 4.340 -0.002 0.000 0.224 1169 R C 1.409 177.675 176.300 -0.056 0.000 1.101 1169 R CA 1.372 57.432 56.100 -0.067 0.000 0.995 1169 R CB -0.373 29.899 30.300 -0.046 0.000 0.870 1169 R HN 0.465 nan 8.270 nan 0.000 0.463 1170 E N 0.702 120.872 120.200 -0.048 0.000 2.472 1170 E HA 0.022 4.371 4.350 -0.002 0.000 0.196 1170 E C 1.619 178.200 176.600 -0.033 0.000 1.033 1170 E CA 0.080 56.461 56.400 -0.032 0.000 0.886 1170 E CB 0.499 30.189 29.700 -0.016 0.000 0.944 1170 E HN 0.117 nan 8.360 nan 0.000 0.492 1171 V N 1.708 121.587 119.914 -0.060 0.000 2.237 1171 V HA -0.323 3.796 4.120 -0.002 0.000 0.245 1171 V C 2.465 178.537 176.094 -0.036 0.000 1.046 1171 V CA 2.157 64.425 62.300 -0.054 0.000 1.007 1171 V CB -0.803 30.927 31.823 -0.154 0.000 0.638 1171 V HN 0.334 nan 8.190 nan 0.000 0.445 1172 A N 0.027 122.811 122.820 -0.060 0.000 1.884 1172 A HA -0.336 3.983 4.320 -0.002 0.000 0.219 1172 A C 1.936 179.512 177.584 -0.013 0.000 1.197 1172 A CA 2.497 54.514 52.037 -0.033 0.000 0.637 1172 A CB -0.839 18.135 19.000 -0.043 0.000 0.827 1172 A HN 0.578 nan 8.150 nan 0.000 0.450 1173 D N -0.631 119.759 120.400 -0.016 0.000 2.312 1173 D HA 0.129 4.768 4.640 -0.002 0.000 0.211 1173 D C 1.906 178.205 176.300 -0.001 0.000 0.964 1173 D CA 1.056 55.051 54.000 -0.008 0.000 0.877 1173 D CB -0.185 40.609 40.800 -0.010 0.000 0.924 1173 D HN 0.472 nan 8.370 nan 0.000 0.515 1174 A N 0.317 123.138 122.820 0.003 0.000 2.123 1174 A HA 0.012 4.331 4.320 -0.002 0.000 0.214 1174 A C 0.976 178.571 177.584 0.017 0.000 1.152 1174 A CA 0.066 52.109 52.037 0.011 0.000 0.728 1174 A CB -0.003 19.006 19.000 0.016 0.000 0.814 1174 A HN 0.049 nan 8.150 nan 0.000 0.464 1175 I N 2.538 123.120 120.570 0.020 0.000 2.372 1175 I HA 0.124 4.293 4.170 -0.002 0.000 0.298 1175 I C 0.524 176.650 176.117 0.015 0.000 1.137 1175 I CA 0.359 61.674 61.300 0.025 0.000 1.314 1175 I CB -0.975 37.046 38.000 0.035 0.000 1.444 1175 I HN 0.320 nan 8.210 nan 0.000 0.541 1176 S N 3.680 119.387 115.700 0.012 0.000 2.677 1176 S HA 0.361 4.830 4.470 -0.002 0.000 0.304 1176 S C 0.770 175.374 174.600 0.006 0.000 1.108 1176 S CA -0.781 57.424 58.200 0.007 0.000 0.944 1176 S CB 2.647 65.850 63.200 0.006 0.000 1.127 1176 S HN 0.579 nan 8.310 nan 0.000 0.511 1177 D N 0.431 120.833 120.400 0.003 0.000 2.117 1177 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 1177 D C 1.498 177.799 176.300 0.002 0.000 0.987 1177 D CA 1.600 55.600 54.000 0.001 0.000 0.829 1177 D CB -0.106 40.693 40.800 -0.001 0.000 0.961 1177 D HN 0.816 nan 8.370 nan 0.000 0.460 1178 E N 0.446 120.647 120.200 0.002 0.000 2.058 1178 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 1178 E C 2.385 178.988 176.600 0.005 0.000 0.997 1178 E CA 0.928 57.330 56.400 0.003 0.000 0.801 1178 E CB -0.073 29.629 29.700 0.003 0.000 0.746 1178 E HN 0.159 nan 8.360 nan 0.000 0.450 1179 R N 0.317 120.821 120.500 0.007 0.000 2.073 1179 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 1179 R C 2.563 178.869 176.300 0.009 0.000 1.134 1179 R CA 1.411 57.516 56.100 0.009 0.000 0.952 1179 R CB -0.292 30.015 30.300 0.012 0.000 0.850 1179 R HN 0.240 nan 8.270 nan 0.000 0.433 1180 L N 0.060 121.288 121.223 0.008 0.000 2.083 1180 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 1180 L C 2.437 179.309 176.870 0.003 0.000 1.083 1180 L CA 1.725 56.569 54.840 0.006 0.000 0.752 1180 L CB -0.582 41.480 42.059 0.005 0.000 0.899 1180 L HN 0.332 nan 8.230 nan 0.000 0.433 1181 T N -0.649 113.906 114.554 0.002 0.000 2.674 1181 T HA -0.187 4.162 4.350 -0.002 0.000 0.265 1181 T C 2.033 176.735 174.700 0.004 0.000 1.039 1181 T CA 1.277 63.376 62.100 -0.001 0.000 1.150 1181 T CB -0.165 68.701 68.868 -0.002 0.000 0.864 1181 T HN 0.281 nan 8.240 nan 0.000 0.427 1182 R N 0.301 120.805 120.500 0.007 0.000 2.083 1182 R HA -0.061 4.278 4.340 -0.002 0.000 0.237 1182 R C 2.560 178.869 176.300 0.015 0.000 1.137 1182 R CA 1.192 57.299 56.100 0.011 0.000 0.951 1182 R CB -0.859 29.448 30.300 0.011 0.000 0.851 1182 R HN 0.227 nan 8.270 nan 0.000 0.434 1183 V N 1.050 120.971 119.914 0.013 0.000 2.295 1183 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 1183 V C 2.474 178.580 176.094 0.019 0.000 1.049 1183 V CA 2.017 64.325 62.300 0.014 0.000 1.024 1183 V CB -0.794 31.035 31.823 0.009 0.000 0.648 1183 V HN 0.443 nan 8.190 nan 0.000 0.447 1184 A N -0.131 122.699 122.820 0.016 0.000 1.908 1184 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 1184 A C 2.372 179.985 177.584 0.049 0.000 1.181 1184 A CA 2.024 54.075 52.037 0.023 0.000 0.627 1184 A CB -0.516 18.487 19.000 0.004 0.000 0.818 1184 A HN 0.519 nan 8.150 nan 0.000 0.445 1185 R N -0.677 119.845 120.500 0.037 0.000 2.073 1185 R HA -0.035 4.304 4.340 -0.002 0.000 0.234 1185 R C 2.045 178.402 176.300 0.094 0.000 1.134 1185 R CA 1.624 57.760 56.100 0.059 0.000 0.952 1185 R CB -0.476 29.843 30.300 0.033 0.000 0.850 1185 R HN 0.577 nan 8.270 nan 0.000 0.433 1186 I N 0.603 121.210 120.570 0.062 0.000 2.179 1186 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 1186 I C 2.336 178.489 176.117 0.061 0.000 1.088 1186 I CA 0.801 62.135 61.300 0.056 0.000 1.357 1186 I CB -0.249 37.774 38.000 0.038 0.000 1.051 1186 I HN 0.149 nan 8.210 nan 0.000 0.409 1187 L N 0.483 121.739 121.223 0.054 0.000 2.012 1187 L HA -0.291 4.048 4.340 -0.002 0.000 0.210 1187 L C 2.681 179.580 176.870 0.048 0.000 1.073 1187 L CA 2.037 56.898 54.840 0.035 0.000 0.748 1187 L CB -1.015 41.056 42.059 0.019 0.000 0.891 1187 L HN 0.327 nan 8.230 nan 0.000 0.431 1188 H N -0.310 118.760 119.070 -0.001 0.000 2.293 1188 H HA -0.125 4.430 4.556 -0.002 0.000 0.300 1188 H C 1.938 177.276 175.328 0.016 0.000 1.082 1188 H CA 1.686 57.736 56.048 0.004 0.000 1.308 1188 H CB 0.059 29.826 29.762 0.008 0.000 1.375 1188 H HN 0.457 nan 8.280 nan 0.000 0.495 1189 A N 0.884 123.735 122.820 0.051 0.000 1.917 1189 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 1189 A C 2.135 179.702 177.584 -0.029 0.000 1.182 1189 A CA 2.121 54.159 52.037 0.002 0.000 0.633 1189 A CB -0.507 18.540 19.000 0.078 0.000 0.819 1189 A HN 0.495 nan 8.150 nan 0.000 0.448 1190 D N -0.484 119.929 120.400 0.022 0.000 2.162 1190 D HA 0.003 4.642 4.640 -0.002 0.000 0.203 1190 D C 1.889 178.293 176.300 0.172 0.000 0.967 1190 D CA 0.581 54.635 54.000 0.090 0.000 0.840 1190 D CB -0.213 40.663 40.800 0.126 0.000 0.972 1190 D HN 0.413 nan 8.370 nan 0.000 0.482 1191 L N 0.260 121.519 121.223 0.060 0.000 2.131 1191 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 1191 L C 2.518 179.421 176.870 0.055 0.000 1.092 1191 L CA 0.880 55.745 54.840 0.041 0.000 0.759 1191 L CB -0.182 41.799 42.059 -0.131 0.000 0.903 1191 L HN 0.003 nan 8.230 nan 0.000 0.435 1192 R N 0.138 120.585 120.500 -0.089 0.000 2.057 1192 R HA -0.141 4.198 4.340 -0.002 0.000 0.229 1192 R C 1.755 178.030 176.300 -0.043 0.000 1.136 1192 R CA 1.859 57.881 56.100 -0.131 0.000 0.952 1192 R CB -0.032 30.099 30.300 -0.282 0.000 0.848 1192 R HN 0.289 nan 8.270 nan 0.000 0.430 1193 D N 0.140 120.527 120.400 -0.023 0.000 2.162 1193 D HA -0.061 4.578 4.640 -0.002 0.000 0.203 1193 D C 1.445 177.738 176.300 -0.011 0.000 0.967 1193 D CA 1.168 55.160 54.000 -0.014 0.000 0.840 1193 D CB 0.092 40.885 40.800 -0.013 0.000 0.972 1193 D HN 0.261 nan 8.370 nan 0.000 0.482 1194 K N -0.748 119.663 120.400 0.019 0.000 2.361 1194 K HA 0.131 4.449 4.320 -0.002 0.000 0.194 1194 K C 0.581 176.990 176.600 -0.318 0.000 1.032 1194 K CA 0.154 56.365 56.287 -0.127 0.000 1.048 1194 K CB 0.508 32.918 32.500 -0.149 0.000 0.842 1194 K HN 0.084 nan 8.250 nan 0.000 0.526 1195 F N -0.079 119.855 119.950 -0.027 0.000 2.746 1195 F HA 0.249 4.775 4.527 -0.002 0.000 0.320 1195 F C 1.000 176.786 175.800 -0.023 0.000 1.097 1195 F CA -0.239 57.750 58.000 -0.018 0.000 1.195 1195 F CB 1.154 40.142 39.000 -0.021 0.000 1.056 1195 F HN 0.041 nan 8.300 nan 0.000 0.562 1196 G N 1.990 110.846 108.800 0.093 0.000 2.273 1196 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.280 1196 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.280 1196 G C -0.008 174.908 174.900 0.028 0.000 1.047 1196 G CA 0.042 45.164 45.100 0.038 0.000 0.869 1196 G HN 0.380 nan 8.290 nan 0.000 0.502 1197 I N 0.456 121.037 120.570 0.019 0.000 2.337 1197 I HA 0.440 4.609 4.170 -0.002 0.000 0.285 1197 I C 1.650 177.702 176.117 -0.109 0.000 1.041 1197 I CA -0.282 61.006 61.300 -0.020 0.000 1.199 1197 I CB 1.006 39.002 38.000 -0.006 0.000 1.370 1197 I HN 0.152 nan 8.210 nan 0.000 0.470 1198 A N 5.738 128.466 122.820 -0.153 0.000 1.873 1198 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 1198 A C 0.970 178.203 177.584 -0.585 0.000 1.193 1198 A CA 1.539 53.350 52.037 -0.377 0.000 0.629 1198 A CB -0.266 18.494 19.000 -0.401 0.000 0.826 1198 A HN 0.708 nan 8.150 nan 0.000 0.447 1199 H N -0.969 118.112 119.070 0.018 0.000 2.569 1199 H HA 0.324 4.878 4.556 -0.002 0.000 0.247 1199 H C -2.852 172.505 175.328 0.048 0.000 1.346 1199 H CA -2.252 53.832 56.048 0.060 0.000 1.502 1199 H CB -0.140 29.656 29.762 0.057 0.000 1.512 1199 H HN 0.241 nan 8.280 nan 0.000 0.502 1200 P HA -0.006 nan 4.420 nan 0.000 0.261 1200 P C 0.376 177.735 177.300 0.099 0.000 1.183 1200 P CA 0.193 63.329 63.100 0.059 0.000 0.761 1200 P CB 0.849 32.551 31.700 0.002 0.000 0.785 1201 R N 4.432 124.968 120.500 0.059 0.000 2.204 1201 R HA 0.405 4.744 4.340 -0.002 0.000 0.341 1201 R C -0.741 175.572 176.300 0.021 0.000 1.035 1201 R CA -0.436 55.693 56.100 0.049 0.000 0.887 1201 R CB -0.096 30.232 30.300 0.046 0.000 1.114 1201 R HN 0.458 nan 8.270 nan 0.000 0.473 1202 I N 6.464 127.045 120.570 0.018 0.000 2.330 1202 I HA 0.224 4.393 4.170 -0.002 0.000 0.289 1202 I C -0.205 175.896 176.117 -0.027 0.000 1.001 1202 I CA -0.710 60.584 61.300 -0.009 0.000 1.193 1202 I CB 1.616 39.618 38.000 0.003 0.000 1.345 1202 I HN 0.420 nan 8.210 nan 0.000 0.461 1203 L N 6.987 128.175 121.223 -0.058 0.000 2.290 1203 L HA 0.429 4.768 4.340 -0.002 0.000 0.284 1203 L C -0.358 176.449 176.870 -0.106 0.000 1.078 1203 L CA -0.711 54.079 54.840 -0.084 0.000 0.815 1203 L CB 1.032 43.015 42.059 -0.127 0.000 1.162 1203 L HN 0.300 nan 8.230 nan 0.000 0.435 1204 V N 2.216 122.080 119.914 -0.084 0.000 2.398 1204 V HA 0.253 4.372 4.120 -0.002 0.000 0.286 1204 V C 0.220 176.264 176.094 -0.083 0.000 1.026 1204 V CA -0.693 61.562 62.300 -0.074 0.000 0.868 1204 V CB 1.603 33.402 31.823 -0.041 0.000 0.982 1204 V HN 0.852 nan 8.190 nan 0.000 0.443 1205 C N 4.045 123.294 119.300 -0.084 0.000 2.605 1205 C HA 0.606 5.065 4.460 -0.002 0.000 0.404 1205 C C 1.348 176.326 174.990 -0.019 0.000 1.284 1205 C CA -0.212 58.767 59.018 -0.065 0.000 2.199 1205 C CB 0.328 28.037 27.740 -0.052 0.000 2.647 1205 C HN 1.074 nan 8.230 nan 0.000 0.604 1206 G N 0.774 109.575 108.800 0.001 0.000 2.562 1206 G HA2 0.411 4.370 3.960 -0.002 0.000 0.275 1206 G HA3 0.411 4.370 3.960 -0.002 0.000 0.275 1206 G C 0.516 175.456 174.900 0.067 0.000 1.196 1206 G CA -0.436 44.681 45.100 0.028 0.000 0.908 1206 G HN 0.764 nan 8.290 nan 0.000 0.524 1207 L N -0.138 121.137 121.223 0.085 0.000 2.095 1207 L HA 0.206 4.545 4.340 -0.002 0.000 0.204 1207 L C 0.941 177.908 176.870 0.162 0.000 1.080 1207 L CA 0.780 55.710 54.840 0.150 0.000 0.759 1207 L CB -0.418 41.701 42.059 0.100 0.000 0.914 1207 L HN 0.396 nan 8.230 nan 0.000 0.439 1208 N N 0.987 119.739 118.700 0.086 0.000 2.495 1208 N HA 0.309 5.048 4.740 -0.002 0.000 0.280 1208 N C -2.562 172.976 175.510 0.047 0.000 1.168 1208 N CA -1.595 51.487 53.050 0.054 0.000 0.978 1208 N CB 0.266 38.764 38.487 0.019 0.000 1.191 1208 N HN 0.066 nan 8.380 nan 0.000 0.497 1209 P HA -0.007 nan 4.420 nan 0.000 0.267 1209 P C -0.547 176.737 177.300 -0.027 0.000 1.200 1209 P CA 0.658 63.719 63.100 -0.063 0.000 0.772 1209 P CB 0.199 31.765 31.700 -0.224 0.000 0.855 1210 H N 1.067 120.152 119.070 0.025 0.000 2.958 1210 H HA -0.199 4.356 4.556 -0.002 0.000 0.274 1210 H C 0.776 176.111 175.328 0.011 0.000 1.184 1210 H CA -0.027 56.030 56.048 0.015 0.000 1.143 1210 H CB -2.114 27.661 29.762 0.022 0.000 1.297 1210 H HN 0.714 nan 8.280 nan 0.000 0.356 1211 A N -0.890 122.000 122.820 0.116 0.000 2.745 1211 A HA -0.132 4.187 4.320 -0.002 0.000 0.296 1211 A C 1.957 179.575 177.584 0.055 0.000 1.500 1211 A CA 1.936 54.011 52.037 0.064 0.000 0.766 1211 A CB -1.922 17.100 19.000 0.037 0.000 1.030 1211 A HN 2.026 nan 8.150 nan 0.000 0.489 1212 G N -1.647 107.188 108.800 0.058 0.000 2.205 1212 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.261 1212 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.261 1212 G C 0.231 175.166 174.900 0.058 0.000 0.980 1212 G CA 1.038 46.160 45.100 0.038 0.000 0.632 1212 G HN 2.336 nan 8.290 nan 0.000 0.533 1213 E N -1.072 119.191 120.200 0.105 0.000 2.246 1213 E HA -0.085 4.264 4.350 -0.002 0.000 0.173 1213 E C 1.414 178.072 176.600 0.096 0.000 1.532 1213 E CA 1.292 57.773 56.400 0.135 0.000 0.672 1213 E CB -1.335 28.488 29.700 0.206 0.000 1.078 1213 E HN 2.323 nan 8.360 nan 0.000 0.338 1214 G N 0.553 109.373 108.800 0.032 0.000 2.258 1214 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.274 1214 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.274 1214 G C 0.935 175.709 174.900 -0.210 0.000 1.021 1214 G CA 0.957 46.036 45.100 -0.035 0.000 0.798 1214 G HN 1.727 nan 8.290 nan 0.000 0.507 1215 G N -1.824 106.879 108.800 -0.161 0.000 2.157 1215 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 1215 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 1215 G C 0.552 175.289 174.900 -0.272 0.000 0.979 1215 G CA 1.015 45.984 45.100 -0.218 0.000 0.650 1215 G HN 0.986 nan 8.290 nan 0.000 0.529 1216 H N -1.335 117.747 119.070 0.020 0.000 2.551 1216 H HA 0.385 4.940 4.556 -0.002 0.000 0.271 1216 H C 0.779 176.114 175.328 0.013 0.000 0.984 1216 H CA 0.518 56.576 56.048 0.017 0.000 1.164 1216 H CB 0.823 30.599 29.762 0.023 0.000 1.437 1216 H HN 0.320 nan 8.280 nan 0.000 0.550 1217 L N 0.378 121.651 121.223 0.085 0.000 2.804 1217 L HA 0.423 4.762 4.340 -0.002 0.000 0.294 1217 L C 0.071 176.948 176.870 0.012 0.000 1.355 1217 L CA 0.296 55.161 54.840 0.042 0.000 0.749 1217 L CB 0.512 42.587 42.059 0.028 0.000 1.103 1217 L HN 0.316 nan 8.230 nan 0.000 0.542 1218 G N 0.425 109.230 108.800 0.007 0.000 2.576 1218 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.686 1218 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.686 1218 G C -0.056 174.836 174.900 -0.014 0.000 1.242 1218 G CA -0.738 44.360 45.100 -0.004 0.000 0.819 1218 G HN 0.058 nan 8.290 nan 0.000 0.655 1219 R N 0.597 121.088 120.500 -0.015 0.000 2.335 1219 R HA 0.170 4.509 4.340 -0.002 0.000 0.210 1219 R C 1.988 178.279 176.300 -0.016 0.000 0.892 1219 R CA 0.741 56.827 56.100 -0.023 0.000 1.048 1219 R CB -0.008 30.279 30.300 -0.021 0.000 1.067 1219 R HN 0.684 nan 8.270 nan 0.000 0.524 1220 E N 1.443 121.638 120.200 -0.007 0.000 2.130 1220 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 1220 E C 1.502 178.101 176.600 -0.001 0.000 0.998 1220 E CA 1.554 57.953 56.400 -0.001 0.000 0.806 1220 E CB 0.022 29.726 29.700 0.007 0.000 0.738 1220 E HN 0.266 nan 8.360 nan 0.000 0.459 1221 E N 0.250 120.450 120.200 -0.001 0.000 2.031 1221 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 1221 E C 2.038 178.631 176.600 -0.011 0.000 0.994 1221 E CA 0.897 57.296 56.400 -0.002 0.000 0.800 1221 E CB -0.151 29.550 29.700 0.001 0.000 0.752 1221 E HN 0.262 nan 8.360 nan 0.000 0.447 1222 I N 0.821 121.379 120.570 -0.020 0.000 2.179 1222 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 1222 I C 1.984 178.090 176.117 -0.020 0.000 1.088 1222 I CA 1.391 62.675 61.300 -0.026 0.000 1.357 1222 I CB -0.223 37.752 38.000 -0.042 0.000 1.051 1222 I HN 0.152 nan 8.210 nan 0.000 0.409 1223 E N -0.309 119.881 120.200 -0.017 0.000 2.158 1223 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 1223 E C 1.925 178.520 176.600 -0.009 0.000 0.982 1223 E CA 0.983 57.375 56.400 -0.013 0.000 0.823 1223 E CB 0.322 30.014 29.700 -0.013 0.000 0.766 1223 E HN 0.324 nan 8.360 nan 0.000 0.468 1224 V N 0.301 120.211 119.914 -0.006 0.000 3.001 1224 V HA -0.019 4.100 4.120 -0.002 0.000 0.228 1224 V C 2.015 178.107 176.094 -0.003 0.000 1.204 1224 V CA 0.117 62.415 62.300 -0.003 0.000 1.247 1224 V CB -0.225 31.599 31.823 0.000 0.000 1.093 1224 V HN 0.096 nan 8.190 nan 0.000 0.504 1225 I N 0.666 121.236 120.570 -0.000 0.000 2.099 1225 I HA -0.277 3.892 4.170 -0.002 0.000 0.239 1225 I C 2.540 178.654 176.117 -0.005 0.000 1.066 1225 I CA 2.073 63.373 61.300 0.000 0.000 1.324 1225 I CB -0.412 37.591 38.000 0.005 0.000 1.037 1225 I HN 0.384 nan 8.210 nan 0.000 0.401 1226 E N 0.506 120.702 120.200 -0.007 0.000 2.058 1226 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 1226 E C -0.429 176.164 176.600 -0.010 0.000 0.997 1226 E CA 1.662 58.057 56.400 -0.009 0.000 0.801 1226 E CB -0.969 28.724 29.700 -0.011 0.000 0.746 1226 E HN 0.436 nan 8.360 nan 0.000 0.450 1227 P HA -0.164 nan 4.420 nan 0.000 0.217 1227 P C 1.454 178.748 177.300 -0.010 0.000 1.150 1227 P CA 0.909 64.003 63.100 -0.010 0.000 0.832 1227 P CB -0.035 31.659 31.700 -0.009 0.000 0.787 1228 C N -0.799 118.496 119.300 -0.009 0.000 2.436 1228 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 1228 C C 2.559 177.541 174.990 -0.013 0.000 1.241 1228 C CA 0.731 59.743 59.018 -0.010 0.000 1.721 1228 C CB -1.799 25.936 27.740 -0.007 0.000 2.043 1228 C HN 0.074 nan 8.230 nan 0.000 0.472 1229 L N 0.599 121.815 121.223 -0.013 0.000 2.083 1229 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 1229 L C 2.878 179.737 176.870 -0.018 0.000 1.083 1229 L CA 1.414 56.245 54.840 -0.016 0.000 0.752 1229 L CB -0.910 41.140 42.059 -0.015 0.000 0.899 1229 L HN 0.397 nan 8.230 nan 0.000 0.433 1230 E N 0.304 120.495 120.200 -0.016 0.000 2.051 1230 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 1230 E C 2.220 178.808 176.600 -0.019 0.000 0.991 1230 E CA 1.121 57.511 56.400 -0.016 0.000 0.799 1230 E CB -0.154 29.537 29.700 -0.014 0.000 0.748 1230 E HN 0.370 nan 8.360 nan 0.000 0.449 1231 R N 0.513 121.002 120.500 -0.018 0.000 2.073 1231 R HA -0.081 4.258 4.340 -0.002 0.000 0.234 1231 R C 2.631 178.916 176.300 -0.026 0.000 1.134 1231 R CA 0.978 57.067 56.100 -0.019 0.000 0.952 1231 R CB -0.274 30.016 30.300 -0.016 0.000 0.850 1231 R HN 0.131 nan 8.270 nan 0.000 0.433 1232 L N 0.220 121.425 121.223 -0.029 0.000 2.079 1232 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 1232 L C 2.693 179.532 176.870 -0.052 0.000 1.081 1232 L CA 1.452 56.266 54.840 -0.043 0.000 0.752 1232 L CB -0.431 41.603 42.059 -0.042 0.000 0.896 1232 L HN 0.240 nan 8.230 nan 0.000 0.433 1233 R N -0.075 120.401 120.500 -0.040 0.000 2.096 1233 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 1233 R C 2.350 178.627 176.300 -0.038 0.000 1.127 1233 R CA 1.280 57.356 56.100 -0.039 0.000 0.968 1233 R CB -0.717 29.566 30.300 -0.028 0.000 0.861 1233 R HN 0.427 nan 8.270 nan 0.000 0.440 1234 G N 0.987 109.768 108.800 -0.031 0.000 2.470 1234 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 1234 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 1234 G C 0.920 175.802 174.900 -0.030 0.000 1.121 1234 G CA 0.337 45.421 45.100 -0.027 0.000 0.766 1234 G HN 0.371 nan 8.290 nan 0.000 0.553 1235 E N -0.450 119.726 120.200 -0.040 0.000 2.489 1235 E HA 0.300 4.649 4.350 -0.002 0.000 0.193 1235 E C 1.716 178.278 176.600 -0.063 0.000 1.057 1235 E CA 0.211 56.584 56.400 -0.045 0.000 0.866 1235 E CB 0.189 29.860 29.700 -0.048 0.000 0.916 1235 E HN 0.404 nan 8.360 nan 0.000 0.500 1236 G N 1.048 109.810 108.800 -0.064 0.000 2.218 1236 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 1236 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 1236 G C 0.210 175.042 174.900 -0.114 0.000 0.994 1236 G CA -0.435 44.625 45.100 -0.066 0.000 0.637 1236 G HN 0.139 nan 8.290 nan 0.000 0.505 1237 L N 1.509 122.630 121.223 -0.169 0.000 2.331 1237 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 1237 L C 0.032 176.866 176.870 -0.060 0.000 1.106 1237 L CA -0.487 54.234 54.840 -0.199 0.000 0.824 1237 L CB 1.021 42.953 42.059 -0.212 0.000 1.142 1237 L HN 0.079 nan 8.230 nan 0.000 0.443 1238 D N 4.610 125.015 120.400 0.008 0.000 2.563 1238 D HA 0.295 4.934 4.640 -0.002 0.000 0.222 1238 D C -0.580 175.732 176.300 0.019 0.000 1.145 1238 D CA -0.088 53.926 54.000 0.023 0.000 1.001 1238 D CB -0.013 40.820 40.800 0.056 0.000 1.049 1238 D HN 0.276 nan 8.370 nan 0.000 0.515 1239 L N 3.817 125.038 121.223 -0.002 0.000 2.265 1239 L HA 0.402 4.741 4.340 -0.002 0.000 0.289 1239 L C -0.111 176.753 176.870 -0.010 0.000 1.033 1239 L CA -0.880 53.956 54.840 -0.007 0.000 0.814 1239 L CB 1.511 43.561 42.059 -0.015 0.000 1.203 1239 L HN 0.097 nan 8.230 nan 0.000 0.423 1240 I N 3.139 123.703 120.570 -0.011 0.000 2.321 1240 I HA 0.761 4.930 4.170 -0.002 0.000 0.291 1240 I C 0.724 176.828 176.117 -0.021 0.000 0.998 1240 I CA -0.029 61.265 61.300 -0.009 0.000 1.227 1240 I CB 0.654 38.655 38.000 0.002 0.000 1.368 1240 I HN 0.827 nan 8.210 nan 0.000 0.466 1241 G N 8.193 116.983 108.800 -0.018 0.000 2.302 1241 G HA2 0.071 4.030 3.960 -0.002 0.000 0.276 1241 G HA3 0.071 4.030 3.960 -0.002 0.000 0.276 1241 G C -3.295 171.594 174.900 -0.018 0.000 1.316 1241 G CA -0.921 44.164 45.100 -0.025 0.000 0.988 1241 G HN 0.332 nan 8.290 nan 0.000 0.479 1242 P HA 0.589 nan 4.420 nan 0.000 0.268 1242 P C -0.690 176.593 177.300 -0.028 0.000 1.205 1242 P CA -0.147 62.940 63.100 -0.021 0.000 0.771 1242 P CB 0.741 32.437 31.700 -0.008 0.000 0.858 1243 L N 5.461 126.654 121.223 -0.051 0.000 2.341 1243 L HA 0.558 4.897 4.340 -0.002 0.000 0.267 1243 L C -2.365 174.467 176.870 -0.063 0.000 1.009 1243 L CA -2.485 52.310 54.840 -0.074 0.000 0.819 1243 L CB 1.285 43.264 42.059 -0.134 0.000 1.323 1243 L HN 0.222 nan 8.230 nan 0.000 0.425 1244 P HA 0.136 nan 4.420 nan 0.000 0.271 1244 P C -0.027 177.259 177.300 -0.023 0.000 1.220 1244 P CA -0.044 63.059 63.100 0.005 0.000 0.768 1244 P CB 0.857 32.574 31.700 0.028 0.000 0.848 1245 A N 4.496 127.335 122.820 0.031 0.000 1.917 1245 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 1245 A C 1.650 179.321 177.584 0.145 0.000 1.182 1245 A CA 2.120 54.209 52.037 0.086 0.000 0.633 1245 A CB -1.144 17.937 19.000 0.134 0.000 0.819 1245 A HN 0.647 nan 8.150 nan 0.000 0.448 1246 D N -1.828 118.634 120.400 0.102 0.000 2.363 1246 D HA -0.022 4.617 4.640 -0.002 0.000 0.226 1246 D C 1.203 177.521 176.300 0.029 0.000 1.020 1246 D CA 1.350 55.404 54.000 0.089 0.000 0.892 1246 D CB -0.399 40.445 40.800 0.074 0.000 0.900 1246 D HN 0.323 nan 8.370 nan 0.000 0.531 1247 T N 0.446 114.972 114.554 -0.047 0.000 3.046 1247 T HA 0.105 4.454 4.350 -0.002 0.000 0.242 1247 T C 1.793 176.305 174.700 -0.314 0.000 1.018 1247 T CA -0.046 61.958 62.100 -0.159 0.000 1.131 1247 T CB 0.140 68.879 68.868 -0.216 0.000 0.904 1247 T HN 0.104 nan 8.240 nan 0.000 0.459 1248 L N 0.365 121.390 121.223 -0.330 0.000 2.017 1248 L HA 0.103 4.441 4.340 -0.002 0.000 0.208 1248 L C 0.442 177.133 176.870 -0.298 0.000 1.073 1248 L CA 1.511 56.103 54.840 -0.414 0.000 0.745 1248 L CB -0.271 41.517 42.059 -0.452 0.000 0.894 1248 L HN 0.175 nan 8.230 nan 0.000 0.432 1249 F N 0.800 120.706 119.950 -0.073 0.000 2.651 1249 F HA 0.123 4.649 4.527 -0.001 0.000 0.369 1249 F C 0.505 176.297 175.800 -0.012 0.000 1.187 1249 F CA 0.029 58.006 58.000 -0.037 0.000 1.335 1249 F CB -0.150 38.821 39.000 -0.049 0.000 1.707 1249 F HN -0.008 nan 8.300 nan 0.000 0.637 1250 T N 0.076 114.712 114.554 0.136 0.000 2.916 1250 T HA 0.296 4.645 4.350 -0.002 0.000 0.305 1250 T C -1.929 172.831 174.700 0.101 0.000 1.119 1250 T CA -2.132 60.040 62.100 0.121 0.000 1.008 1250 T CB 1.855 70.797 68.868 0.123 0.000 1.129 1250 T HN -0.101 nan 8.240 nan 0.000 0.480 1251 P HA -0.161 nan 4.420 nan 0.000 0.217 1251 P C 1.490 178.790 177.300 0.000 0.000 1.158 1251 P CA 1.309 64.430 63.100 0.036 0.000 0.887 1251 P CB 0.155 31.872 31.700 0.029 0.000 0.792 1252 K N -0.933 119.470 120.400 0.004 0.000 2.001 1252 K HA -0.254 4.065 4.320 -0.002 0.000 0.214 1252 K C 2.133 178.666 176.600 -0.111 0.000 1.050 1252 K CA 1.729 57.978 56.287 -0.062 0.000 0.934 1252 K CB -0.637 31.829 32.500 -0.057 0.000 0.718 1252 K HN 0.252 nan 8.250 nan 0.000 0.443 1253 H N 0.213 119.256 119.070 -0.046 0.000 2.423 1253 H HA -0.034 4.521 4.556 -0.002 0.000 0.297 1253 H C 2.134 177.419 175.328 -0.072 0.000 1.075 1253 H CA 1.351 57.367 56.048 -0.053 0.000 1.342 1253 H CB 0.113 29.836 29.762 -0.064 0.000 1.395 1253 H HN 0.235 nan 8.280 nan 0.000 0.530 1254 L N 0.533 121.778 121.223 0.036 0.000 2.478 1254 L HA -0.061 4.278 4.340 -0.002 0.000 0.223 1254 L C 2.426 179.261 176.870 -0.059 0.000 1.140 1254 L CA 0.383 55.216 54.840 -0.013 0.000 0.842 1254 L CB -0.175 41.891 42.059 0.010 0.000 0.953 1254 L HN 0.253 nan 8.230 nan 0.000 0.452 1255 E N 0.142 120.260 120.200 -0.137 0.000 2.085 1255 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 1255 E C 0.352 176.746 176.600 -0.344 0.000 0.994 1255 E CA 0.957 57.185 56.400 -0.288 0.000 0.801 1255 E CB 0.240 29.660 29.700 -0.467 0.000 0.743 1255 E HN 0.502 nan 8.360 nan 0.000 0.453 1256 H N -0.761 118.300 119.070 -0.016 0.000 2.410 1256 H HA 0.288 4.843 4.556 -0.001 0.000 0.232 1256 H C -0.939 174.381 175.328 -0.012 0.000 1.535 1256 H CA -0.312 55.728 56.048 -0.014 0.000 1.310 1256 H CB -0.015 29.734 29.762 -0.021 0.000 1.518 1256 H HN 0.018 nan 8.280 nan 0.000 0.545 1257 C N 1.748 121.087 119.300 0.064 0.000 2.891 1257 C HA 0.254 4.713 4.460 -0.002 0.000 0.342 1257 C C 0.495 175.486 174.990 0.001 0.000 1.126 1257 C CA -0.547 58.484 59.018 0.022 0.000 1.322 1257 C CB 1.344 29.076 27.740 -0.013 0.000 1.763 1257 C HN 0.637 nan 8.230 nan 0.000 0.491 1258 D N 2.175 122.568 120.400 -0.012 0.000 2.355 1258 D HA 0.355 4.994 4.640 -0.002 0.000 0.206 1258 D C 0.545 176.794 176.300 -0.085 0.000 1.010 1258 D CA 1.144 55.120 54.000 -0.040 0.000 0.875 1258 D CB 1.102 41.882 40.800 -0.035 0.000 0.966 1258 D HN 0.947 nan 8.370 nan 0.000 0.512 1259 A N -0.089 122.687 122.820 -0.074 0.000 2.583 1259 A HA 0.474 4.793 4.320 -0.002 0.000 0.292 1259 A C -1.569 175.966 177.584 -0.081 0.000 1.045 1259 A CA -0.565 51.419 52.037 -0.089 0.000 0.672 1259 A CB 1.153 20.081 19.000 -0.120 0.000 1.283 1259 A HN -0.119 nan 8.150 nan 0.000 0.419 1260 V N 1.361 121.226 119.914 -0.082 0.000 2.459 1260 V HA 0.583 4.702 4.120 -0.002 0.000 0.295 1260 V C -0.788 175.262 176.094 -0.073 0.000 1.029 1260 V CA -0.516 61.709 62.300 -0.125 0.000 0.874 1260 V CB 1.488 33.175 31.823 -0.226 0.000 0.985 1260 V HN 0.898 nan 8.190 nan 0.000 0.438 1261 L N 5.651 126.828 121.223 -0.078 0.000 2.277 1261 L HA 0.834 5.173 4.340 -0.002 0.000 0.284 1261 L C 0.290 177.133 176.870 -0.045 0.000 1.028 1261 L CA 0.126 54.938 54.840 -0.046 0.000 0.835 1261 L CB 0.543 42.580 42.059 -0.036 0.000 1.215 1261 L HN 0.750 nan 8.230 nan 0.000 0.425 1265 H N 0.963 120.114 119.070 0.134 0.000 2.268 1265 H HA -0.186 4.368 4.556 -0.002 0.000 0.288 1265 H C 0.456 175.795 175.328 0.017 0.000 1.088 1265 H CA 3.048 59.129 56.048 0.054 0.000 1.182 1265 H CB -0.075 29.743 29.762 0.092 0.000 1.348 1265 H HN 0.895 nan 8.280 nan 0.000 0.499 1266 D N 0.092 120.719 120.400 0.378 0.000 2.371 1266 D HA -0.078 4.561 4.640 -0.002 0.000 0.221 1266 D C 2.203 178.490 176.300 -0.021 0.000 0.986 1266 D CA 0.413 54.545 54.000 0.221 0.000 0.899 1266 D CB -0.273 40.703 40.800 0.293 0.000 0.902 1266 D HN 0.568 nan 8.370 nan 0.000 0.530 1267 Q N -0.489 119.121 119.800 -0.316 0.000 2.269 1267 Q HA 0.008 4.347 4.340 -0.002 0.000 0.201 1267 Q C 1.584 177.392 176.000 -0.320 0.000 0.946 1267 Q CA 1.144 56.662 55.803 -0.474 0.000 0.877 1267 Q CB 0.275 28.341 28.738 -1.120 0.000 0.963 1267 Q HN 0.275 nan 8.270 nan 0.000 0.472 1268 G N -0.685 107.934 108.800 -0.303 0.000 2.728 1268 G HA2 0.015 3.974 3.960 -0.002 0.000 0.203 1268 G HA3 0.015 3.974 3.960 -0.002 0.000 0.203 1268 G C 1.031 175.711 174.900 -0.367 0.000 1.073 1268 G CA -0.143 44.763 45.100 -0.324 0.000 0.778 1268 G HN 0.149 nan 8.290 nan 0.000 0.553 1269 L N 1.348 122.389 121.223 -0.303 0.000 2.093 1269 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 1269 L C -0.077 176.680 176.870 -0.190 0.000 1.085 1269 L CA 1.100 55.786 54.840 -0.256 0.000 0.755 1269 L CB -1.484 40.366 42.059 -0.348 0.000 0.904 1269 L HN 0.070 nan 8.230 nan 0.000 0.435 1270 P HA -0.120 nan 4.420 nan 0.000 0.215 1270 P C 2.178 179.389 177.300 -0.147 0.000 1.157 1270 P CA 1.096 64.118 63.100 -0.131 0.000 0.868 1270 P CB 0.126 31.748 31.700 -0.130 0.000 0.788 1271 V N -0.491 119.246 119.914 -0.296 0.000 2.343 1271 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 1271 V C 2.413 178.441 176.094 -0.109 0.000 1.051 1271 V CA 1.567 63.715 62.300 -0.254 0.000 1.036 1271 V CB -1.174 30.305 31.823 -0.573 0.000 0.654 1271 V HN 0.076 nan 8.190 nan 0.000 0.451 1272 L N -0.348 120.781 121.223 -0.157 0.000 2.017 1272 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 1272 L C 2.621 179.467 176.870 -0.041 0.000 1.073 1272 L CA 1.762 56.559 54.840 -0.071 0.000 0.745 1272 L CB -0.359 41.653 42.059 -0.078 0.000 0.894 1272 L HN 0.153 nan 8.230 nan 0.000 0.432 1273 K N -0.850 119.526 120.400 -0.040 0.000 2.155 1273 K HA -0.194 4.125 4.320 -0.002 0.000 0.203 1273 K C 1.989 178.566 176.600 -0.038 0.000 1.052 1273 K CA 1.467 57.744 56.287 -0.017 0.000 0.948 1273 K CB -0.662 31.839 32.500 0.002 0.000 0.728 1273 K HN 0.409 nan 8.250 nan 0.000 0.448 1274 Y N 2.482 122.693 120.300 -0.149 0.000 2.089 1274 Y HA -0.239 4.309 4.550 -0.002 0.000 0.282 1274 Y C 2.513 178.242 175.900 -0.287 0.000 1.139 1274 Y CA 1.934 59.907 58.100 -0.212 0.000 1.123 1274 Y CB -0.232 38.118 38.460 -0.184 0.000 0.980 1274 Y HN -0.035 nan 8.280 nan 0.000 0.493 1275 K N -0.383 119.880 120.400 -0.228 0.000 2.020 1275 K HA -0.146 4.173 4.320 -0.002 0.000 0.212 1275 K C 1.938 178.400 176.600 -0.231 0.000 1.050 1275 K CA 1.684 57.813 56.287 -0.262 0.000 0.929 1275 K CB -0.898 31.580 32.500 -0.036 0.000 0.714 1275 K HN 0.467 nan 8.250 nan 0.000 0.443 1276 G N -0.646 108.097 108.800 -0.095 0.000 3.124 1276 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.212 1276 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.212 1276 G C -0.210 174.783 174.900 0.155 0.000 1.181 1276 G CA -0.214 44.914 45.100 0.047 0.000 0.803 1276 G HN 0.434 nan 8.290 nan 0.000 0.529 1277 F N -0.867 119.012 119.950 -0.117 0.000 3.090 1277 F HA -0.255 4.270 4.527 -0.003 0.000 0.282 1277 F C 1.805 177.583 175.800 -0.038 0.000 0.923 1277 F CA 1.025 58.969 58.000 -0.093 0.000 0.977 1277 F CB -1.371 37.578 39.000 -0.084 0.000 0.954 1277 F HN 0.543 nan 8.300 nan 0.000 0.695 1278 G N -1.408 107.434 108.800 0.069 0.000 2.199 1278 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.254 1278 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.254 1278 G C 0.248 175.204 174.900 0.094 0.000 0.982 1278 G CA -0.082 45.065 45.100 0.078 0.000 0.632 1278 G HN 1.641 nan 8.290 nan 0.000 0.529 1279 A N 0.072 122.950 122.820 0.097 0.000 2.269 1279 A HA 0.957 5.276 4.320 -0.002 0.000 0.302 1279 A C 0.420 178.038 177.584 0.056 0.000 1.266 1279 A CA 0.981 53.070 52.037 0.085 0.000 0.894 1279 A CB 0.760 19.807 19.000 0.078 0.000 1.147 1279 A HN 2.155 nan 8.150 nan 0.000 0.537 1280 A N 2.180 125.027 122.820 0.045 0.000 2.520 1280 A HA 0.646 4.965 4.320 -0.002 0.000 0.298 1280 A C -0.947 176.634 177.584 -0.006 0.000 1.051 1280 A CA -0.388 51.658 52.037 0.016 0.000 0.690 1280 A CB 1.335 20.340 19.000 0.009 0.000 1.281 1280 A HN 1.874 nan 8.150 nan 0.000 0.402 1281 V N 2.597 122.504 119.914 -0.011 0.000 2.483 1281 V HA 0.562 4.681 4.120 -0.002 0.000 0.295 1281 V C -0.577 175.505 176.094 -0.020 0.000 1.035 1281 V CA -0.796 61.489 62.300 -0.024 0.000 0.896 1281 V CB 1.551 33.364 31.823 -0.017 0.000 0.986 1281 V HN 0.895 nan 8.190 nan 0.000 0.447 1282 N N 5.270 123.950 118.700 -0.034 0.000 2.425 1282 N HA 0.418 5.157 4.740 -0.002 0.000 0.268 1282 N C -1.231 174.269 175.510 -0.015 0.000 0.991 1282 N CA -0.165 52.869 53.050 -0.026 0.000 0.931 1282 N CB 1.738 40.203 38.487 -0.036 0.000 1.130 1282 N HN 0.491 nan 8.380 nan 0.000 0.493 1283 V N 2.833 122.755 119.914 0.013 0.000 2.417 1283 V HA 0.332 4.450 4.120 -0.002 0.000 0.291 1283 V C 0.200 176.315 176.094 0.035 0.000 1.024 1283 V CA -0.713 61.614 62.300 0.045 0.000 0.861 1283 V CB 1.583 33.489 31.823 0.138 0.000 0.985 1283 V HN 0.582 nan 8.190 nan 0.000 0.436 1284 T N 7.026 121.594 114.554 0.023 0.000 2.723 1284 T HA 0.504 4.853 4.350 -0.002 0.000 0.297 1284 T C -0.028 174.696 174.700 0.040 0.000 0.925 1284 T CA -0.080 62.031 62.100 0.019 0.000 1.030 1284 T CB -0.025 68.845 68.868 0.004 0.000 0.905 1284 T HN 0.329 nan 8.240 nan 0.000 0.502 1285 L N 2.113 123.363 121.223 0.044 0.000 2.379 1285 L HA 0.613 4.952 4.340 -0.002 0.000 0.269 1285 L C 1.510 178.403 176.870 0.039 0.000 1.084 1285 L CA -0.366 54.508 54.840 0.058 0.000 0.802 1285 L CB 0.878 42.972 42.059 0.059 0.000 1.175 1285 L HN 0.887 nan 8.230 nan 0.000 0.448 1286 G N 1.840 110.665 108.800 0.041 0.000 2.194 1286 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.236 1286 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.236 1286 G C -0.063 174.851 174.900 0.024 0.000 0.987 1286 G CA -0.404 44.715 45.100 0.031 0.000 0.635 1286 G HN 0.362 nan 8.290 nan 0.000 0.520 1287 L N 1.222 122.459 121.223 0.023 0.000 2.421 1287 L HA 0.418 4.757 4.340 -0.002 0.000 0.263 1287 L C -0.421 176.457 176.870 0.014 0.000 1.122 1287 L CA -1.786 53.065 54.840 0.017 0.000 0.804 1287 L CB 0.988 43.057 42.059 0.016 0.000 1.150 1287 L HN -0.080 nan 8.230 nan 0.000 0.457 1288 P HA 0.004 nan 4.420 nan 0.000 0.241 1288 P C -0.054 177.243 177.300 -0.005 0.000 1.191 1288 P CA 0.881 63.984 63.100 0.004 0.000 0.771 1288 P CB 0.134 31.839 31.700 0.008 0.000 0.929 1289 I N -4.012 116.558 120.570 0.000 0.000 3.067 1289 I HA 0.497 4.666 4.170 -0.002 0.000 0.312 1289 I C -0.353 175.762 176.117 -0.003 0.000 1.073 1289 I CA -1.995 59.302 61.300 -0.004 0.000 1.016 1289 I CB 1.881 39.886 38.000 0.010 0.000 1.227 1289 I HN -0.410 nan 8.210 nan 0.000 0.456 1290 I N 3.156 123.721 120.570 -0.009 0.000 2.315 1290 I HA 0.453 4.622 4.170 -0.002 0.000 0.291 1290 I C -0.130 175.996 176.117 0.015 0.000 1.006 1290 I CA -0.315 60.980 61.300 -0.008 0.000 1.265 1290 I CB 0.810 38.801 38.000 -0.014 0.000 1.387 1290 I HN 0.545 nan 8.210 nan 0.000 0.475 1291 R N 5.309 125.814 120.500 0.009 0.000 2.533 1291 R HA 0.516 4.855 4.340 -0.002 0.000 0.288 1291 R C -1.216 175.076 176.300 -0.014 0.000 1.039 1291 R CA -0.325 55.778 56.100 0.004 0.000 0.909 1291 R CB 2.136 32.439 30.300 0.004 0.000 1.195 1291 R HN 0.798 nan 8.270 nan 0.000 0.438 1292 T N -0.632 113.903 114.554 -0.031 0.000 2.926 1292 T HA 0.724 5.073 4.350 -0.002 0.000 0.289 1292 T C -0.489 174.164 174.700 -0.079 0.000 1.054 1292 T CA -0.738 61.334 62.100 -0.048 0.000 1.015 1292 T CB 1.922 70.754 68.868 -0.060 0.000 1.167 1292 T HN 0.468 nan 8.240 nan 0.000 0.526 1293 S N -0.507 115.141 115.700 -0.087 0.000 2.587 1293 S HA 0.596 5.065 4.470 -0.002 0.000 0.269 1293 S C -0.839 173.692 174.600 -0.115 0.000 1.154 1293 S CA -0.324 57.808 58.200 -0.113 0.000 0.824 1293 S CB 1.088 64.190 63.200 -0.164 0.000 1.118 1293 S HN 1.577 nan 8.310 nan 0.000 0.462 1294 V N 0.930 120.747 119.914 -0.161 0.000 2.904 1294 V HA 0.616 4.735 4.120 -0.002 0.000 0.305 1294 V C 0.627 176.569 176.094 -0.253 0.000 1.067 1294 V CA 0.194 62.337 62.300 -0.262 0.000 1.044 1294 V CB 1.339 32.840 31.823 -0.536 0.000 1.050 1294 V HN 0.972 nan 8.190 nan 0.000 0.475 1295 D N 0.044 120.317 120.400 -0.212 0.000 2.367 1295 D HA 0.077 4.716 4.640 -0.002 0.000 0.207 1295 D C 0.665 176.949 176.300 -0.027 0.000 1.034 1295 D CA 0.594 54.550 54.000 -0.074 0.000 0.861 1295 D CB -0.175 40.625 40.800 0.001 0.000 0.943 1295 D HN 0.985 nan 8.370 nan 0.000 0.515 1296 H N -1.804 117.304 119.070 0.064 0.000 2.544 1296 H HA 0.639 5.195 4.556 0.000 0.000 0.365 1296 H C 0.981 176.349 175.328 0.066 0.000 1.268 1296 H CA -0.548 55.538 56.048 0.063 0.000 1.400 1296 H CB 0.285 30.078 29.762 0.051 0.000 1.538 1296 H HN -0.099 nan 8.280 nan 0.000 0.597 1297 G N -1.130 107.846 108.800 0.293 0.000 2.535 1297 G HA2 0.231 4.190 3.960 -0.002 0.000 0.282 1297 G HA3 0.231 4.190 3.960 -0.002 0.000 0.282 1297 G C 0.835 175.886 174.900 0.251 0.000 1.350 1297 G CA -0.206 45.018 45.100 0.207 0.000 1.039 1297 G HN 0.910 nan 8.290 nan 0.000 0.509 1298 T N -2.692 111.966 114.554 0.173 0.000 3.035 1298 T HA 0.240 4.589 4.350 -0.002 0.000 0.268 1298 T C 1.658 176.415 174.700 0.096 0.000 1.109 1298 T CA 1.325 63.514 62.100 0.148 0.000 1.119 1298 T CB -0.337 68.619 68.868 0.145 0.000 0.900 1298 T HN 2.050 nan 8.240 nan 0.000 0.503 1299 A N 0.950 123.816 122.820 0.077 0.000 2.560 1299 A HA -0.162 4.157 4.320 -0.002 0.000 0.299 1299 A C 1.386 178.983 177.584 0.023 0.000 1.484 1299 A CA 0.895 52.951 52.037 0.031 0.000 0.749 1299 A CB -2.626 16.363 19.000 -0.019 0.000 1.072 1299 A HN 0.646 nan 8.150 nan 0.000 0.426 1300 L N -0.537 120.706 121.223 0.033 0.000 2.051 1300 L HA -0.313 4.026 4.340 -0.002 0.000 0.214 1300 L C 2.424 179.294 176.870 0.001 0.000 1.076 1300 L CA 2.442 57.289 54.840 0.011 0.000 0.758 1300 L CB -0.638 41.419 42.059 -0.003 0.000 0.890 1300 L HN 0.930 nan 8.230 nan 0.000 0.433 1301 D N -0.148 120.254 120.400 0.003 0.000 2.263 1301 D HA -0.197 4.442 4.640 -0.002 0.000 0.208 1301 D C 1.806 178.103 176.300 -0.005 0.000 0.971 1301 D CA 1.147 55.145 54.000 -0.002 0.000 0.867 1301 D CB -0.256 40.544 40.800 0.001 0.000 0.929 1301 D HN 0.375 nan 8.370 nan 0.000 0.492 1302 L N -0.360 120.859 121.223 -0.007 0.000 2.640 1302 L HA 0.382 4.721 4.340 -0.002 0.000 0.230 1302 L C 1.008 177.873 176.870 -0.010 0.000 1.123 1302 L CA -0.392 54.441 54.840 -0.012 0.000 0.900 1302 L CB -0.160 41.885 42.059 -0.022 0.000 1.146 1302 L HN 0.047 nan 8.230 nan 0.000 0.484 1303 A N 0.548 123.364 122.820 -0.005 0.000 2.567 1303 A HA 0.336 4.655 4.320 -0.002 0.000 0.240 1303 A C 1.530 179.112 177.584 -0.004 0.000 1.053 1303 A CA 0.782 52.818 52.037 -0.002 0.000 0.755 1303 A CB -0.308 18.692 19.000 -0.001 0.000 0.978 1303 A HN 0.606 nan 8.150 nan 0.000 0.507 1304 G N 1.331 110.130 108.800 -0.001 0.000 2.180 1304 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.263 1304 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.263 1304 G C 0.990 175.888 174.900 -0.004 0.000 0.989 1304 G CA 1.448 46.547 45.100 -0.002 0.000 0.692 1304 G HN 2.166 nan 8.290 nan 0.000 0.526 1305 S N -1.421 114.276 115.700 -0.006 0.000 2.511 1305 S HA 0.431 4.900 4.470 -0.002 0.000 0.214 1305 S C 2.302 176.898 174.600 -0.007 0.000 0.997 1305 S CA 1.326 59.522 58.200 -0.007 0.000 0.908 1305 S CB 0.425 63.620 63.200 -0.008 0.000 0.803 1305 S HN 2.254 nan 8.310 nan 0.000 0.504 1306 G N 2.347 111.143 108.800 -0.007 0.000 2.257 1306 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.267 1306 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.267 1306 G C 0.497 175.390 174.900 -0.012 0.000 0.984 1306 G CA 0.348 45.444 45.100 -0.007 0.000 0.626 1306 G HN 0.589 nan 8.290 nan 0.000 0.540 1307 R N 0.967 121.458 120.500 -0.014 0.000 4.860 1307 R HA 0.450 4.789 4.340 -0.002 0.000 0.191 1307 R C 0.844 177.129 176.300 -0.025 0.000 1.936 1307 R CA 0.656 56.746 56.100 -0.016 0.000 1.609 1307 R CB -0.627 29.665 30.300 -0.014 0.000 1.392 1307 R HN 0.725 nan 8.270 nan 0.000 0.844 1308 I N -3.991 116.561 120.570 -0.029 0.000 3.042 1308 I HA 0.504 4.673 4.170 -0.002 0.000 0.310 1308 I C -0.913 175.181 176.117 -0.038 0.000 1.117 1308 I CA -1.245 60.027 61.300 -0.047 0.000 1.003 1308 I CB 2.489 40.457 38.000 -0.054 0.000 1.228 1308 I HN -0.146 nan 8.210 nan 0.000 0.443 1309 D N 2.393 122.762 120.400 -0.052 0.000 2.303 1309 D HA 0.250 4.889 4.640 -0.002 0.000 0.236 1309 D C 0.493 176.791 176.300 -0.002 0.000 1.068 1309 D CA -0.282 53.704 54.000 -0.023 0.000 0.830 1309 D CB 1.967 42.760 40.800 -0.012 0.000 1.109 1309 D HN 0.694 nan 8.370 nan 0.000 0.496 1310 S N 1.678 117.386 115.700 0.014 0.000 2.605 1310 S HA 0.127 4.596 4.470 -0.002 0.000 0.217 1310 S C 1.791 176.418 174.600 0.046 0.000 0.958 1310 S CA 0.124 58.347 58.200 0.039 0.000 0.919 1310 S CB 0.388 63.602 63.200 0.024 0.000 0.780 1310 S HN 0.467 nan 8.310 nan 0.000 0.507 1311 G N 2.424 111.249 108.800 0.042 0.000 2.476 1311 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 1311 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 1311 G C 1.544 176.474 174.900 0.051 0.000 1.164 1311 G CA 1.125 46.248 45.100 0.038 0.000 0.768 1311 G HN 0.584 nan 8.290 nan 0.000 0.560 1312 S N 0.368 116.125 115.700 0.094 0.000 2.353 1312 S HA -0.146 4.323 4.470 -0.002 0.000 0.222 1312 S C 2.181 176.796 174.600 0.025 0.000 1.035 1312 S CA 1.332 59.577 58.200 0.076 0.000 1.025 1312 S CB -0.419 62.864 63.200 0.137 0.000 0.902 1312 S HN 0.257 nan 8.310 nan 0.000 0.440 1313 L N 1.906 123.160 121.223 0.051 0.000 2.083 1313 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 1313 L C 2.328 179.179 176.870 -0.032 0.000 1.083 1313 L CA 1.804 56.647 54.840 0.005 0.000 0.752 1313 L CB -0.898 41.185 42.059 0.040 0.000 0.899 1313 L HN 0.210 nan 8.230 nan 0.000 0.433 1314 Q N -0.638 119.154 119.800 -0.014 0.000 2.050 1314 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 1314 Q C 2.062 178.025 176.000 -0.062 0.000 0.980 1314 Q CA 2.653 58.436 55.803 -0.032 0.000 0.840 1314 Q CB -0.639 28.093 28.738 -0.009 0.000 0.898 1314 Q HN 0.395 nan 8.270 nan 0.000 0.424 1315 V N 0.879 120.769 119.914 -0.040 0.000 2.427 1315 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 1315 V C 2.309 178.353 176.094 -0.084 0.000 1.051 1315 V CA 1.585 63.859 62.300 -0.044 0.000 1.048 1315 V CB -1.311 30.505 31.823 -0.011 0.000 0.666 1315 V HN 0.508 nan 8.190 nan 0.000 0.456 1316 A N -0.077 122.687 122.820 -0.093 0.000 1.933 1316 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 1316 A C 2.215 179.659 177.584 -0.234 0.000 1.175 1316 A CA 1.706 53.669 52.037 -0.123 0.000 0.628 1316 A CB -0.453 18.486 19.000 -0.102 0.000 0.814 1316 A HN 0.509 nan 8.150 nan 0.000 0.444 1317 L N -0.847 120.188 121.223 -0.313 0.000 2.027 1317 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 1317 L C 2.623 178.887 176.870 -1.010 0.000 1.074 1317 L CA 1.628 56.070 54.840 -0.664 0.000 0.745 1317 L CB -0.661 41.089 42.059 -0.515 0.000 0.898 1317 L HN 0.444 nan 8.230 nan 0.000 0.433 1318 E N -0.301 119.599 120.200 -0.499 0.000 2.058 1318 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 1318 E C 2.096 178.579 176.600 -0.195 0.000 0.997 1318 E CA 1.902 58.152 56.400 -0.250 0.000 0.801 1318 E CB -0.245 29.420 29.700 -0.059 0.000 0.746 1318 E HN 0.443 nan 8.360 nan 0.000 0.450 1319 T N 0.991 115.452 114.554 -0.157 0.000 2.759 1319 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 1319 T C 1.983 176.605 174.700 -0.130 0.000 1.042 1319 T CA 1.285 63.344 62.100 -0.068 0.000 1.140 1319 T CB -0.248 68.619 68.868 -0.002 0.000 0.864 1319 T HN 0.274 nan 8.240 nan 0.000 0.455 1320 A N 0.419 123.098 122.820 -0.234 0.000 1.898 1320 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 1320 A C 2.045 179.599 177.584 -0.050 0.000 1.181 1320 A CA 1.221 53.162 52.037 -0.160 0.000 0.620 1320 A CB -1.040 17.833 19.000 -0.212 0.000 0.819 1320 A HN 0.676 nan 8.150 nan 0.000 0.442 1321 Y N 0.305 120.448 120.300 -0.262 0.000 2.145 1321 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 1321 Y C 1.865 177.736 175.900 -0.048 0.000 1.145 1321 Y CA 0.553 58.484 58.100 -0.283 0.000 1.148 1321 Y CB -0.394 37.926 38.460 -0.235 0.000 0.981 1321 Y HN 0.421 nan 8.280 nan 0.000 0.507 1325 A N 0.701 123.544 122.820 0.038 0.000 1.865 1325 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 1325 A C 2.210 179.796 177.584 0.003 0.000 1.191 1325 A CA 2.625 54.682 52.037 0.033 0.000 0.623 1325 A CB -1.004 18.034 19.000 0.062 0.000 0.826 1325 A HN 0.885 nan 8.150 nan 0.000 0.444 1326 S N -1.643 114.045 115.700 -0.019 0.000 2.440 1326 S HA 0.027 4.496 4.470 -0.002 0.000 0.238 1326 S C 0.181 174.760 174.600 -0.035 0.000 1.010 1326 S CA 1.135 59.319 58.200 -0.026 0.000 0.972 1326 S CB -0.228 62.943 63.200 -0.048 0.000 0.774 1326 S HN 0.556 nan 8.310 nan 0.000 0.501 1327 R N -0.969 119.504 120.500 -0.045 0.000 3.299 1327 R HA -0.075 4.264 4.340 -0.002 0.000 0.413 1327 R C -0.406 175.856 176.300 -0.064 0.000 1.124 1327 R CA 0.085 56.157 56.100 -0.047 0.000 0.998 1327 R CB -1.893 28.386 30.300 -0.035 0.000 2.441 1327 R HN 0.334 nan 8.270 nan 0.000 0.633 1328 C N 0.000 119.261 119.300 -0.065 0.000 2.653 1328 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 1328 C CA 0.000 58.978 59.018 -0.067 0.000 1.963 1328 C CB 0.000 27.698 27.740 -0.069 0.000 2.134 1328 C HN 0.000 nan 8.230 nan 0.000 0.568