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_A 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 0.000 174.596 174.600 -0.006 0.000 1.055 1002 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1002 S CB 0.000 63.228 63.200 0.046 0.000 0.593 1003 L N 2.905 124.129 121.223 0.001 0.000 2.305 1003 L HA 0.653 4.989 4.340 -0.005 0.000 0.284 1003 L C -0.192 176.564 176.870 -0.190 0.000 1.013 1003 L CA -0.700 54.021 54.840 -0.197 0.000 0.819 1003 L CB 1.465 43.327 42.059 -0.328 0.000 1.227 1003 L HN 0.436 nan 8.230 nan 0.000 0.417 1004 R N 2.462 122.773 120.500 -0.316 0.000 2.532 1004 R HA 0.693 5.029 4.340 -0.005 0.000 0.295 1004 R C -1.385 174.634 176.300 -0.467 0.000 0.968 1004 R CA -0.213 55.785 56.100 -0.170 0.000 0.916 1004 R CB 1.547 31.828 30.300 -0.030 0.000 1.124 1004 R HN 0.246 nan 8.270 nan 0.000 0.463 1005 F N 0.779 120.705 119.950 -0.041 0.000 2.520 1005 F HA 0.623 5.146 4.527 -0.005 0.000 0.322 1005 F C 0.222 175.848 175.800 -0.289 0.000 1.103 1005 F CA -1.038 56.910 58.000 -0.088 0.000 0.926 1005 F CB 2.035 41.097 39.000 0.104 0.000 1.154 1005 F HN 0.515 nan 8.300 nan 0.000 0.453 1006 A N 3.281 125.910 122.820 -0.318 0.000 2.309 1006 A HA 0.723 5.040 4.320 -0.005 0.000 0.298 1006 A C -1.385 176.145 177.584 -0.090 0.000 1.165 1006 A CA -0.462 51.315 52.037 -0.433 0.000 0.821 1006 A CB 0.855 19.487 19.000 -0.614 0.000 1.102 1006 A HN 0.716 nan 8.150 nan 0.000 0.500 1007 L N 2.622 123.824 121.223 -0.036 0.000 2.356 1007 L HA 0.673 5.010 4.340 -0.005 0.000 0.277 1007 L C 0.088 176.975 176.870 0.029 0.000 0.996 1007 L CA 0.154 55.006 54.840 0.019 0.000 0.822 1007 L CB 2.127 44.217 42.059 0.052 0.000 1.256 1007 L HN 0.712 nan 8.230 nan 0.000 0.413 1008 T N 2.220 116.791 114.554 0.028 0.000 2.809 1008 T HA 0.484 4.831 4.350 -0.005 0.000 0.296 1008 T C -2.231 172.497 174.700 0.048 0.000 1.015 1008 T CA -1.846 60.272 62.100 0.031 0.000 0.954 1008 T CB 1.342 70.229 68.868 0.032 0.000 0.950 1008 T HN 0.443 nan 8.240 nan 0.000 0.450 1009 P HA 0.073 nan 4.420 nan 0.000 0.223 1009 P C 1.327 178.676 177.300 0.082 0.000 1.144 1009 P CA 1.777 64.923 63.100 0.076 0.000 0.783 1009 P CB -0.282 31.474 31.700 0.094 0.000 0.771 1010 G N -0.100 108.733 108.800 0.056 0.000 2.528 1010 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.262 1010 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.262 1010 G C -0.256 174.678 174.900 0.057 0.000 1.200 1010 G CA -0.088 45.036 45.100 0.040 0.000 0.951 1010 G HN 0.371 nan 8.290 nan 0.000 0.566 1011 E N 3.078 123.307 120.200 0.048 0.000 2.614 1011 E HA 0.208 4.554 4.350 -0.005 0.000 0.245 1011 E C -0.131 176.521 176.600 0.088 0.000 1.039 1011 E CA -0.534 55.902 56.400 0.061 0.000 0.948 1011 E CB 0.728 30.466 29.700 0.064 0.000 0.937 1011 E HN 0.234 nan 8.360 nan 0.000 0.498 1012 P HA -0.228 nan 4.420 nan 0.000 0.216 1012 P C 0.604 177.914 177.300 0.017 0.000 1.150 1012 P CA 1.698 64.839 63.100 0.069 0.000 0.837 1012 P CB 0.149 31.842 31.700 -0.012 0.000 0.786 1013 A N -0.358 122.462 122.820 -0.001 0.000 2.208 1013 A HA 0.292 4.609 4.320 -0.005 0.000 0.209 1013 A C 1.532 179.119 177.584 0.005 0.000 1.161 1013 A CA 0.697 52.725 52.037 -0.015 0.000 0.782 1013 A CB -1.073 17.901 19.000 -0.044 0.000 0.816 1013 A HN 0.338 nan 8.150 nan 0.000 0.477 1014 G N -0.421 108.398 108.800 0.032 0.000 2.525 1014 G HA2 0.404 4.360 3.960 -0.005 0.000 0.287 1014 G HA3 0.404 4.360 3.960 -0.005 0.000 0.287 1014 G C 0.809 175.743 174.900 0.057 0.000 1.350 1014 G CA -0.013 45.119 45.100 0.054 0.000 1.039 1014 G HN 0.628 nan 8.290 nan 0.000 0.513 1015 I N -1.779 118.834 120.570 0.073 0.000 3.684 1015 I HA 0.253 4.420 4.170 -0.005 0.000 0.304 1015 I C 1.897 178.066 176.117 0.087 0.000 1.278 1015 I CA 0.495 61.833 61.300 0.065 0.000 1.272 1015 I CB -0.084 37.943 38.000 0.046 0.000 1.029 1015 I HN 0.432 nan 8.210 nan 0.000 0.458 1016 G N 2.774 111.636 108.800 0.104 0.000 2.491 1016 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.218 1016 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.218 1016 G C -0.459 174.490 174.900 0.083 0.000 1.180 1016 G CA 1.104 46.267 45.100 0.105 0.000 0.774 1016 G HN 0.384 nan 8.290 nan 0.000 0.562 1017 P HA -0.033 nan 4.420 nan 0.000 0.215 1017 P C 0.974 178.305 177.300 0.051 0.000 1.153 1017 P CA 1.537 64.676 63.100 0.065 0.000 0.853 1017 P CB -0.044 31.692 31.700 0.059 0.000 0.788 1018 D N -0.698 119.729 120.400 0.044 0.000 2.092 1018 D HA -0.150 4.487 4.640 -0.005 0.000 0.193 1018 D C 1.940 178.260 176.300 0.033 0.000 0.994 1018 D CA 1.079 55.098 54.000 0.031 0.000 0.828 1018 D CB -1.035 39.779 40.800 0.024 0.000 0.963 1018 D HN 0.130 nan 8.370 nan 0.000 0.450 1019 L N 0.116 121.366 121.223 0.046 0.000 2.046 1019 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 1019 L C 2.366 179.262 176.870 0.042 0.000 1.077 1019 L CA 0.810 55.678 54.840 0.048 0.000 0.747 1019 L CB -0.411 41.696 42.059 0.080 0.000 0.896 1019 L HN 0.208 nan 8.230 nan 0.000 0.432 1020 C N -0.392 118.937 119.300 0.048 0.000 2.440 1020 C HA -0.090 4.367 4.460 -0.005 0.000 0.278 1020 C C 2.726 177.739 174.990 0.039 0.000 1.295 1020 C CA 0.278 59.324 59.018 0.046 0.000 1.738 1020 C CB -0.740 27.034 27.740 0.057 0.000 1.987 1020 C HN 0.433 nan 8.230 nan 0.000 0.492 1021 L N 0.147 121.391 121.223 0.035 0.000 2.056 1021 L HA -0.114 4.223 4.340 -0.005 0.000 0.207 1021 L C 2.537 179.417 176.870 0.017 0.000 1.078 1021 L CA 1.282 56.138 54.840 0.026 0.000 0.749 1021 L CB -0.550 41.523 42.059 0.024 0.000 0.901 1021 L HN 0.356 nan 8.230 nan 0.000 0.433 1022 L N -0.508 120.724 121.223 0.015 0.000 2.017 1022 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 1022 L C 2.417 179.292 176.870 0.008 0.000 1.073 1022 L CA 1.219 56.063 54.840 0.008 0.000 0.745 1022 L CB -0.393 41.669 42.059 0.005 0.000 0.894 1022 L HN 0.262 nan 8.230 nan 0.000 0.432 1023 L N -0.505 120.726 121.223 0.014 0.000 2.362 1023 L HA -0.109 4.228 4.340 -0.005 0.000 0.219 1023 L C 2.580 179.459 176.870 0.014 0.000 1.134 1023 L CA 0.568 55.416 54.840 0.014 0.000 0.807 1023 L CB -0.601 41.469 42.059 0.019 0.000 0.927 1023 L HN 0.235 nan 8.230 nan 0.000 0.447 1024 A N 0.029 122.856 122.820 0.012 0.000 2.209 1024 A HA -0.108 4.209 4.320 -0.005 0.000 0.212 1024 A C 2.222 179.800 177.584 -0.010 0.000 1.158 1024 A CA 0.652 52.690 52.037 0.001 0.000 0.742 1024 A CB -0.383 18.618 19.000 0.001 0.000 0.790 1024 A HN 0.348 nan 8.150 nan 0.000 0.472 1025 R N 0.004 120.501 120.500 -0.005 0.000 2.235 1025 R HA 0.048 4.385 4.340 -0.005 0.000 0.213 1025 R C -0.061 176.232 176.300 -0.011 0.000 1.059 1025 R CA 0.693 56.788 56.100 -0.009 0.000 0.997 1025 R CB -0.058 30.239 30.300 -0.006 0.000 0.884 1025 R HN 0.373 nan 8.270 nan 0.000 0.462 1026 S N 0.077 115.773 115.700 -0.007 0.000 2.501 1026 S HA 0.538 5.005 4.470 -0.005 0.000 0.301 1026 S C -0.461 174.132 174.600 -0.011 0.000 1.096 1026 S CA -0.910 57.286 58.200 -0.007 0.000 1.063 1026 S CB 2.052 65.252 63.200 0.001 0.000 1.042 1026 S HN 0.290 nan 8.310 nan 0.000 0.494 1027 A N 2.990 125.798 122.820 -0.020 0.000 2.440 1027 A HA 0.426 4.742 4.320 -0.005 0.000 0.251 1027 A C 0.214 177.784 177.584 -0.023 0.000 1.089 1027 A CA -0.375 51.644 52.037 -0.030 0.000 0.779 1027 A CB 0.143 19.121 19.000 -0.036 0.000 1.022 1027 A HN 0.665 nan 8.150 nan 0.000 0.492 1028 Q N 2.203 121.991 119.800 -0.020 0.000 2.256 1028 Q HA 0.304 4.641 4.340 -0.005 0.000 0.232 1028 Q C -1.673 174.246 176.000 -0.135 0.000 0.965 1028 Q CA -1.944 53.844 55.803 -0.025 0.000 0.908 1028 Q CB 0.498 29.265 28.738 0.047 0.000 1.209 1028 Q HN 0.607 nan 8.270 nan 0.000 0.489 1029 P HA -0.017 nan 4.420 nan 0.000 0.236 1029 P C -0.343 176.506 177.300 -0.752 0.000 1.177 1029 P CA 1.046 63.851 63.100 -0.491 0.000 0.773 1029 P CB 0.673 32.046 31.700 -0.545 0.000 0.878 1030 H N -0.684 118.221 119.070 -0.275 0.000 3.012 1030 H HA 0.289 4.842 4.556 -0.005 0.000 0.367 1030 H C -2.651 172.726 175.328 0.082 0.000 1.211 1030 H CA -2.140 53.863 56.048 -0.075 0.000 1.139 1030 H CB 1.864 31.622 29.762 -0.007 0.000 1.838 1030 H HN -0.105 nan 8.280 nan 0.000 0.550 1031 P HA 0.012 nan 4.420 nan 0.000 0.267 1031 P C -0.384 177.152 177.300 0.393 0.000 1.209 1031 P CA -0.188 63.143 63.100 0.385 0.000 0.763 1031 P CB 0.864 32.746 31.700 0.304 0.000 0.816 1032 L N 5.695 127.161 121.223 0.404 0.000 2.316 1032 L HA 0.434 4.770 4.340 -0.005 0.000 0.280 1032 L C -0.470 176.590 176.870 0.318 0.000 1.006 1032 L CA -0.576 54.459 54.840 0.325 0.000 0.836 1032 L CB 0.655 42.873 42.059 0.266 0.000 1.221 1032 L HN 0.230 nan 8.230 nan 0.000 0.418 1033 I N 5.500 126.182 120.570 0.187 0.000 2.306 1033 I HA 0.450 4.617 4.170 -0.005 0.000 0.288 1033 I C 0.481 176.680 176.117 0.138 0.000 1.036 1033 I CA -0.512 60.898 61.300 0.184 0.000 1.221 1033 I CB 1.424 39.462 38.000 0.064 0.000 1.385 1033 I HN 0.749 nan 8.210 nan 0.000 0.472 1034 A N 8.151 131.089 122.820 0.197 0.000 2.409 1034 A HA 0.530 4.847 4.320 -0.005 0.000 0.267 1034 A C -0.065 177.635 177.584 0.194 0.000 1.127 1034 A CA -0.126 52.005 52.037 0.156 0.000 0.795 1034 A CB -0.080 19.008 19.000 0.147 0.000 1.061 1034 A HN 0.726 nan 8.150 nan 0.000 0.502 1035 I N 2.759 123.410 120.570 0.135 0.000 2.337 1035 I HA 0.548 4.715 4.170 -0.005 0.000 0.285 1035 I C 0.473 176.602 176.117 0.019 0.000 1.041 1035 I CA 0.310 61.674 61.300 0.106 0.000 1.199 1035 I CB 0.614 38.656 38.000 0.069 0.000 1.370 1035 I HN 0.804 nan 8.210 nan 0.000 0.470 1036 A N 4.044 126.908 122.820 0.073 0.000 2.467 1036 A HA 0.546 4.863 4.320 -0.005 0.000 0.301 1036 A C -0.744 176.977 177.584 0.227 0.000 1.126 1036 A CA -0.578 51.559 52.037 0.166 0.000 0.632 1036 A CB 1.275 20.391 19.000 0.195 0.000 1.331 1036 A HN 0.410 nan 8.150 nan 0.000 0.482 1037 S N -0.301 115.583 115.700 0.307 0.000 2.488 1037 S HA 0.206 4.673 4.470 -0.005 0.000 0.278 1037 S C 1.212 175.864 174.600 0.086 0.000 1.259 1037 S CA 0.247 58.524 58.200 0.127 0.000 1.061 1037 S CB 0.312 63.472 63.200 -0.066 0.000 0.910 1037 S HN 0.806 nan 8.310 nan 0.000 0.491 1038 R N 3.195 123.744 120.500 0.081 0.000 2.081 1038 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 1038 R C 1.714 178.039 176.300 0.043 0.000 1.131 1038 R CA 2.158 58.303 56.100 0.075 0.000 0.960 1038 R CB -0.862 29.487 30.300 0.082 0.000 0.856 1038 R HN 0.762 nan 8.270 nan 0.000 0.436 1039 T N 1.916 116.483 114.554 0.020 0.000 2.746 1039 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 1039 T C 1.695 176.388 174.700 -0.011 0.000 1.039 1039 T CA 1.259 63.359 62.100 0.000 0.000 1.142 1039 T CB -0.237 68.621 68.868 -0.016 0.000 0.866 1039 T HN 0.203 nan 8.240 nan 0.000 0.444 1040 L N 1.023 122.231 121.223 -0.026 0.000 2.012 1040 L HA -0.030 4.306 4.340 -0.005 0.000 0.210 1040 L C 2.143 179.014 176.870 0.002 0.000 1.073 1040 L CA 1.720 56.539 54.840 -0.034 0.000 0.748 1040 L CB -0.691 41.332 42.059 -0.060 0.000 0.891 1040 L HN 0.236 nan 8.230 nan 0.000 0.431 1041 L N -1.003 120.236 121.223 0.027 0.000 2.093 1041 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 1041 L C 2.678 179.564 176.870 0.027 0.000 1.085 1041 L CA 1.377 56.239 54.840 0.038 0.000 0.755 1041 L CB -0.523 41.571 42.059 0.059 0.000 0.904 1041 L HN 0.394 nan 8.230 nan 0.000 0.435 1042 Q N 0.392 120.206 119.800 0.023 0.000 2.079 1042 Q HA -0.205 4.132 4.340 -0.005 0.000 0.200 1042 Q C 2.009 178.014 176.000 0.009 0.000 0.974 1042 Q CA 1.635 57.449 55.803 0.018 0.000 0.840 1042 Q CB 0.054 28.802 28.738 0.018 0.000 0.898 1042 Q HN 0.438 nan 8.270 nan 0.000 0.430 1043 E N -0.665 119.536 120.200 0.002 0.000 2.072 1043 E HA -0.199 4.147 4.350 -0.005 0.000 0.191 1043 E C 2.044 178.643 176.600 -0.002 0.000 0.985 1043 E CA 0.959 57.357 56.400 -0.004 0.000 0.801 1043 E CB -0.102 29.590 29.700 -0.014 0.000 0.750 1043 E HN 0.076 nan 8.360 nan 0.000 0.452 1044 R N 1.236 121.736 120.500 0.001 0.000 2.120 1044 R HA -0.072 4.265 4.340 -0.005 0.000 0.234 1044 R C 1.956 178.260 176.300 0.006 0.000 1.123 1044 R CA 1.480 57.583 56.100 0.004 0.000 0.975 1044 R CB -0.619 29.687 30.300 0.011 0.000 0.866 1044 R HN 0.161 nan 8.270 nan 0.000 0.446 1045 A N -0.561 122.265 122.820 0.009 0.000 1.877 1045 A HA -0.025 4.291 4.320 -0.005 0.000 0.216 1045 A C 2.372 179.959 177.584 0.004 0.000 1.186 1045 A CA 1.692 53.734 52.037 0.009 0.000 0.620 1045 A CB -1.382 17.625 19.000 0.012 0.000 0.822 1045 A HN 0.498 nan 8.150 nan 0.000 0.443 1046 G N -0.962 107.840 108.800 0.003 0.000 2.421 1046 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 1046 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 1046 G C 1.584 176.483 174.900 -0.001 0.000 1.171 1046 G CA 1.050 46.151 45.100 0.000 0.000 0.775 1046 G HN 0.615 nan 8.290 nan 0.000 0.543 1047 Q N -0.306 119.493 119.800 -0.002 0.000 2.152 1047 Q HA 0.009 4.346 4.340 -0.005 0.000 0.206 1047 Q C 2.460 178.458 176.000 -0.003 0.000 0.985 1047 Q CA 1.055 56.856 55.803 -0.004 0.000 0.863 1047 Q CB -0.228 28.507 28.738 -0.005 0.000 0.904 1047 Q HN 0.453 nan 8.270 nan 0.000 0.422 1048 L N -1.261 119.961 121.223 -0.001 0.000 2.492 1048 L HA 0.137 4.474 4.340 -0.005 0.000 0.223 1048 L C 1.045 177.913 176.870 -0.003 0.000 1.132 1048 L CA 0.310 55.149 54.840 -0.002 0.000 0.850 1048 L CB -0.054 42.005 42.059 0.000 0.000 0.966 1048 L HN 0.420 nan 8.230 nan 0.000 0.454 1049 G N 1.062 109.861 108.800 -0.002 0.000 2.198 1049 G HA2 -0.269 3.687 3.960 -0.005 0.000 0.257 1049 G HA3 -0.269 3.687 3.960 -0.005 0.000 0.257 1049 G C -0.099 174.799 174.900 -0.002 0.000 1.042 1049 G CA -0.092 45.007 45.100 -0.002 0.000 0.791 1049 G HN 0.217 nan 8.290 nan 0.000 0.502 1050 L N -0.094 121.128 121.223 -0.000 0.000 2.325 1050 L HA 0.747 5.083 4.340 -0.005 0.000 0.278 1050 L C 0.719 177.590 176.870 0.001 0.000 1.023 1050 L CA -0.628 54.212 54.840 0.000 0.000 0.811 1050 L CB 2.036 44.096 42.059 0.002 0.000 1.249 1050 L HN 0.299 nan 8.230 nan 0.000 0.431 1051 A N 5.360 128.180 122.820 -0.000 0.000 2.582 1051 A HA 0.617 4.933 4.320 -0.005 0.000 0.336 1051 A C -0.589 176.995 177.584 -0.001 0.000 1.445 1051 A CA -0.337 51.700 52.037 -0.000 0.000 0.997 1051 A CB -0.275 18.724 19.000 -0.002 0.000 1.148 1051 A HN 0.417 nan 8.150 nan 0.000 0.514 1052 I N 1.810 122.382 120.570 0.002 0.000 2.436 1052 I HA 0.249 4.416 4.170 -0.005 0.000 0.289 1052 I C -0.699 175.420 176.117 0.004 0.000 1.010 1052 I CA -0.577 60.724 61.300 0.001 0.000 1.098 1052 I CB 1.842 39.845 38.000 0.006 0.000 1.266 1052 I HN 0.639 nan 8.210 nan 0.000 0.434 1053 D N 6.806 127.205 120.400 -0.002 0.000 2.295 1053 D HA 0.360 4.997 4.640 -0.005 0.000 0.248 1053 D C -0.629 175.678 176.300 0.011 0.000 1.154 1053 D CA -0.192 53.811 54.000 0.005 0.000 0.857 1053 D CB 0.786 41.585 40.800 -0.002 0.000 1.117 1053 D HN 0.333 nan 8.370 nan 0.000 0.468 1054 L N 4.465 125.708 121.223 0.033 0.000 2.261 1054 L HA 0.308 4.645 4.340 -0.005 0.000 0.289 1054 L C 0.502 177.422 176.870 0.083 0.000 1.059 1054 L CA -0.560 54.316 54.840 0.060 0.000 0.816 1054 L CB 0.667 42.766 42.059 0.068 0.000 1.191 1054 L HN 0.328 nan 8.230 nan 0.000 0.431 1055 K N 2.912 123.381 120.400 0.115 0.000 2.263 1055 K HA 0.165 4.482 4.320 -0.005 0.000 0.272 1055 K C -0.451 176.288 176.600 0.233 0.000 1.033 1055 K CA -0.688 55.701 56.287 0.170 0.000 0.884 1055 K CB 1.053 33.677 32.500 0.207 0.000 1.107 1055 K HN 0.450 nan 8.250 nan 0.000 0.460 1056 D N 2.444 122.943 120.400 0.165 0.000 2.472 1056 D HA 0.033 4.670 4.640 -0.005 0.000 0.237 1056 D C -1.028 175.351 176.300 0.132 0.000 1.141 1056 D CA 0.108 54.200 54.000 0.153 0.000 0.875 1056 D CB 0.762 41.624 40.800 0.104 0.000 1.192 1056 D HN 0.088 nan 8.370 nan 0.000 0.450 1057 V N 2.759 122.749 119.914 0.127 0.000 2.540 1057 V HA 0.429 4.545 4.120 -0.005 0.000 0.302 1057 V C -0.244 175.764 176.094 -0.143 0.000 1.035 1057 V CA -0.756 61.543 62.300 -0.001 0.000 0.873 1057 V CB 1.727 33.600 31.823 0.083 0.000 0.992 1057 V HN 0.621 nan 8.190 nan 0.000 0.428 1058 S N 5.691 121.182 115.700 -0.348 0.000 2.472 1058 S HA 0.554 5.021 4.470 -0.005 0.000 0.303 1058 S C -1.675 172.284 174.600 -1.068 0.000 1.099 1058 S CA -1.645 56.251 58.200 -0.506 0.000 1.077 1058 S CB 2.069 65.076 63.200 -0.323 0.000 1.031 1058 S HN 0.614 nan 8.310 nan 0.000 0.487 1059 P HA 0.040 nan 4.420 nan 0.000 0.231 1059 P C 0.821 177.327 177.300 -1.323 0.000 1.158 1059 P CA 0.559 62.485 63.100 -1.957 0.000 0.763 1059 P CB -0.059 31.005 31.700 -1.061 0.000 0.805 1060 A N -0.201 122.127 122.820 -0.819 0.000 2.169 1060 A HA 0.413 4.730 4.320 -0.005 0.000 0.212 1060 A C 1.390 178.672 177.584 -0.503 0.000 1.153 1060 A CA 0.805 52.531 52.037 -0.518 0.000 0.756 1060 A CB -0.233 18.576 19.000 -0.319 0.000 0.813 1060 A HN 0.243 nan 8.150 nan 0.000 0.471 1061 A N -0.816 121.612 122.820 -0.653 0.000 2.969 1061 A HA 0.477 4.794 4.320 -0.005 0.000 0.303 1061 A C -1.126 176.215 177.584 -0.405 0.000 1.198 1061 A CA -0.527 51.255 52.037 -0.426 0.000 0.819 1061 A CB -0.591 18.256 19.000 -0.254 0.000 1.385 1061 A HN 0.375 nan 8.150 nan 0.000 0.479 1062 W N 3.507 124.684 121.300 -0.205 0.000 2.381 1062 W HA 0.373 5.030 4.660 -0.005 0.000 0.321 1062 W C -1.697 174.717 176.519 -0.176 0.000 1.407 1062 W CA -1.553 55.675 57.345 -0.194 0.000 1.274 1062 W CB 0.399 29.779 29.460 -0.134 0.000 1.310 1062 W HN 0.446 nan 8.180 nan 0.000 0.551 1063 P HA -0.152 nan 4.420 nan 0.000 0.264 1063 P C 0.328 177.629 177.300 0.001 0.000 1.183 1063 P CA 0.526 63.546 63.100 -0.133 0.000 0.763 1063 P CB 1.391 32.749 31.700 -0.571 0.000 0.807 1064 E N 3.171 123.395 120.200 0.039 0.000 2.190 1064 E HA -0.037 4.310 4.350 -0.005 0.000 0.191 1064 E C 0.759 177.418 176.600 0.099 0.000 0.978 1064 E CA 0.577 57.019 56.400 0.070 0.000 0.839 1064 E CB 0.442 30.174 29.700 0.054 0.000 0.787 1064 E HN 0.553 nan 8.360 nan 0.000 0.473 1065 R N 0.843 121.415 120.500 0.119 0.000 2.598 1065 R HA 0.556 4.893 4.340 -0.005 0.000 0.279 1065 R C -2.610 173.839 176.300 0.248 0.000 0.984 1065 R CA -2.042 54.142 56.100 0.141 0.000 0.999 1065 R CB 0.395 30.758 30.300 0.105 0.000 1.114 1065 R HN -0.257 nan 8.270 nan 0.000 0.493 1066 P HA 0.039 nan 4.420 nan 0.000 0.272 1066 P C -0.656 176.694 177.300 0.083 0.000 1.223 1066 P CA -0.049 63.160 63.100 0.182 0.000 0.784 1066 P CB 0.778 32.504 31.700 0.043 0.000 0.923 1067 A N 2.760 125.465 122.820 -0.192 0.000 2.346 1067 A HA 0.211 4.528 4.320 -0.005 0.000 0.252 1067 A C 0.242 177.714 177.584 -0.187 0.000 1.089 1067 A CA -0.169 51.596 52.037 -0.455 0.000 0.797 1067 A CB -0.081 18.373 19.000 -0.910 0.000 1.047 1067 A HN 0.464 nan 8.150 nan 0.000 0.494 1068 K N 0.338 120.651 120.400 -0.145 0.000 2.168 1068 K HA 0.445 4.762 4.320 -0.005 0.000 0.258 1068 K C 0.372 176.927 176.600 -0.076 0.000 1.010 1068 K CA 0.084 56.325 56.287 -0.078 0.000 0.929 1068 K CB 0.624 33.093 32.500 -0.051 0.000 0.998 1068 K HN 0.784 nan 8.250 nan 0.000 0.479 1069 A N 0.768 123.559 122.820 -0.048 0.000 2.540 1069 A HA 0.346 4.663 4.320 -0.005 0.000 0.239 1069 A C 1.177 178.738 177.584 -0.037 0.000 1.061 1069 A CA 0.791 52.805 52.037 -0.038 0.000 0.758 1069 A CB -0.821 18.164 19.000 -0.026 0.000 0.991 1069 A HN 0.915 nan 8.150 nan 0.000 0.502 1070 G N 0.485 109.265 108.800 -0.033 0.000 2.159 1070 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.256 1070 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.256 1070 G C 0.130 175.008 174.900 -0.037 0.000 0.977 1070 G CA 0.692 45.775 45.100 -0.027 0.000 0.652 1070 G HN 1.211 nan 8.290 nan 0.000 0.531 1071 Q N -0.744 119.017 119.800 -0.064 0.000 2.394 1071 Q HA 0.787 5.124 4.340 -0.005 0.000 0.273 1071 Q C -1.572 174.353 176.000 -0.126 0.000 1.089 1071 Q CA -1.156 54.592 55.803 -0.091 0.000 0.812 1071 Q CB 1.848 30.510 28.738 -0.126 0.000 1.353 1071 Q HN 0.559 nan 8.270 nan 0.000 0.438 1072 L N 3.102 124.265 121.223 -0.101 0.000 2.439 1072 L HA 0.452 4.789 4.340 -0.005 0.000 0.270 1072 L C -1.903 174.968 176.870 0.002 0.000 0.972 1072 L CA -0.254 54.545 54.840 -0.067 0.000 0.836 1072 L CB 1.526 43.594 42.059 0.015 0.000 1.255 1072 L HN 0.678 nan 8.230 nan 0.000 0.404 1073 Y N 4.153 124.511 120.300 0.095 0.000 2.425 1073 Y HA 0.488 5.035 4.550 -0.005 0.000 0.331 1073 Y C 0.090 176.076 175.900 0.144 0.000 1.157 1073 Y CA -0.429 57.743 58.100 0.119 0.000 1.372 1073 Y CB 1.151 39.692 38.460 0.134 0.000 1.253 1073 Y HN 0.347 nan 8.280 nan 0.000 0.536 1074 V N 3.522 123.644 119.914 0.347 0.000 2.525 1074 V HA 0.077 4.194 4.120 -0.005 0.000 0.299 1074 V C -1.197 175.120 176.094 0.371 0.000 1.034 1074 V CA -1.033 61.445 62.300 0.298 0.000 0.863 1074 V CB 1.563 33.515 31.823 0.214 0.000 0.999 1074 V HN 0.721 nan 8.190 nan 0.000 0.423 1075 W N 5.392 126.802 121.300 0.183 0.000 2.316 1075 W HA 0.435 5.091 4.660 -0.006 0.000 0.339 1075 W C 0.141 176.754 176.519 0.156 0.000 1.002 1075 W CA -1.383 56.078 57.345 0.193 0.000 1.465 1075 W CB 0.355 29.988 29.460 0.290 0.000 1.300 1075 W HN 0.690 nan 8.180 nan 0.000 0.378 1076 D N 3.526 124.128 120.400 0.338 0.000 2.520 1076 D HA 0.014 4.651 4.640 -0.005 0.000 0.243 1076 D C -0.481 175.827 176.300 0.012 0.000 1.160 1076 D CA 1.104 55.200 54.000 0.159 0.000 0.877 1076 D CB 0.785 41.681 40.800 0.159 0.000 1.150 1076 D HN 0.206 nan 8.370 nan 0.000 0.494 1077 T N 6.391 120.953 114.554 0.014 0.000 2.906 1077 T HA 0.333 4.680 4.350 -0.005 0.000 0.302 1077 T C -2.474 172.318 174.700 0.154 0.000 1.002 1077 T CA -1.257 60.831 62.100 -0.019 0.000 0.988 1077 T CB 1.984 70.771 68.868 -0.133 0.000 0.972 1077 T HN 0.289 nan 8.240 nan 0.000 0.447 1078 P HA 0.151 nan 4.420 nan 0.000 0.265 1078 P C -0.366 176.973 177.300 0.065 0.000 1.193 1078 P CA -0.285 62.852 63.100 0.063 0.000 0.765 1078 P CB 0.942 32.662 31.700 0.034 0.000 0.823 1079 L N 2.592 123.735 121.223 -0.133 0.000 2.468 1079 L HA 0.342 4.679 4.340 -0.005 0.000 0.254 1079 L C 1.842 178.640 176.870 -0.121 0.000 1.171 1079 L CA -0.390 54.265 54.840 -0.307 0.000 0.809 1079 L CB 0.521 42.306 42.059 -0.457 0.000 1.155 1079 L HN 0.373 nan 8.230 nan 0.000 0.473 1080 A N 0.873 123.631 122.820 -0.104 0.000 2.044 1080 A HA 0.588 4.905 4.320 -0.005 0.000 0.213 1080 A C 0.606 178.151 177.584 -0.064 0.000 1.169 1080 A CA 0.876 52.881 52.037 -0.053 0.000 0.724 1080 A CB 0.063 19.047 19.000 -0.028 0.000 0.840 1080 A HN 0.688 nan 8.150 nan 0.000 0.463 1081 A N -0.284 122.480 122.820 -0.093 0.000 2.587 1081 A HA 0.670 4.987 4.320 -0.005 0.000 0.293 1081 A C -3.065 174.458 177.584 -0.101 0.000 1.087 1081 A CA -1.616 50.373 52.037 -0.080 0.000 0.692 1081 A CB 0.677 19.639 19.000 -0.063 0.000 1.291 1081 A HN 0.042 nan 8.150 nan 0.000 0.407 1082 P HA 0.251 nan 4.420 nan 0.000 0.266 1082 P C -0.524 176.725 177.300 -0.085 0.000 1.195 1082 P CA 0.223 63.276 63.100 -0.079 0.000 0.768 1082 P CB 0.626 32.293 31.700 -0.055 0.000 0.838 1083 V N 4.963 124.823 119.914 -0.091 0.000 2.427 1083 V HA 0.337 4.454 4.120 -0.005 0.000 0.286 1083 V C 0.820 176.879 176.094 -0.058 0.000 1.034 1083 V CA -0.524 61.726 62.300 -0.084 0.000 0.893 1083 V CB 1.120 32.881 31.823 -0.103 0.000 0.982 1083 V HN 0.476 nan 8.190 nan 0.000 0.452 1084 R N 5.557 126.027 120.500 -0.051 0.000 2.360 1084 R HA 0.398 4.734 4.340 -0.005 0.000 0.318 1084 R C -2.662 173.617 176.300 -0.034 0.000 0.950 1084 R CA -1.829 54.248 56.100 -0.038 0.000 0.837 1084 R CB 1.673 31.951 30.300 -0.036 0.000 1.165 1084 R HN 0.480 nan 8.270 nan 0.000 0.458 1085 P HA -0.113 nan 4.420 nan 0.000 0.260 1085 P C 0.629 177.917 177.300 -0.020 0.000 1.172 1085 P CA 1.069 64.157 63.100 -0.019 0.000 0.760 1085 P CB 0.778 32.470 31.700 -0.013 0.000 0.773 1086 G N 2.162 110.950 108.800 -0.020 0.000 2.199 1086 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.254 1086 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.254 1086 G C 0.090 174.967 174.900 -0.038 0.000 0.982 1086 G CA 0.215 45.302 45.100 -0.022 0.000 0.632 1086 G HN 0.729 nan 8.290 nan 0.000 0.529 1087 Q N 0.726 120.498 119.800 -0.046 0.000 2.368 1087 Q HA 0.668 5.005 4.340 -0.005 0.000 0.263 1087 Q C 0.371 176.324 176.000 -0.079 0.000 1.009 1087 Q CA -0.854 54.914 55.803 -0.059 0.000 0.818 1087 Q CB 0.554 29.263 28.738 -0.047 0.000 1.239 1087 Q HN 0.394 nan 8.270 nan 0.000 0.464 1088 L N 3.057 124.213 121.223 -0.112 0.000 2.456 1088 L HA 0.223 4.560 4.340 -0.005 0.000 0.272 1088 L C -0.052 176.757 176.870 -0.102 0.000 1.189 1088 L CA 0.317 55.072 54.840 -0.143 0.000 0.846 1088 L CB 0.470 42.385 42.059 -0.241 0.000 1.111 1088 L HN 0.663 nan 8.230 nan 0.000 0.475 1089 D N 1.732 122.078 120.400 -0.090 0.000 2.479 1089 D HA 0.138 4.775 4.640 -0.005 0.000 0.246 1089 D C 0.784 177.048 176.300 -0.060 0.000 1.336 1089 D CA -0.647 53.312 54.000 -0.068 0.000 0.967 1089 D CB 1.139 41.901 40.800 -0.064 0.000 1.275 1089 D HN 0.505 nan 8.370 nan 0.000 0.577 1090 R N 2.542 123.011 120.500 -0.052 0.000 2.303 1090 R HA -0.049 4.288 4.340 -0.005 0.000 0.225 1090 R C 1.287 177.566 176.300 -0.034 0.000 1.114 1090 R CA 1.207 57.282 56.100 -0.042 0.000 1.007 1090 R CB -0.262 30.019 30.300 -0.032 0.000 0.861 1090 R HN 0.200 nan 8.270 nan 0.000 0.471 1091 A N 1.637 124.436 122.820 -0.035 0.000 2.067 1091 A HA -0.056 4.261 4.320 -0.005 0.000 0.219 1091 A C 1.229 178.798 177.584 -0.025 0.000 1.158 1091 A CA 0.937 52.957 52.037 -0.029 0.000 0.661 1091 A CB -0.168 18.812 19.000 -0.034 0.000 0.801 1091 A HN 0.326 nan 8.150 nan 0.000 0.452 1092 N N -0.342 118.341 118.700 -0.029 0.000 2.251 1092 N HA 0.280 5.017 4.740 -0.005 0.000 0.217 1092 N C 1.283 176.820 175.510 0.046 0.000 1.124 1092 N CA 0.732 53.782 53.050 -0.001 0.000 0.843 1092 N CB 0.384 38.836 38.487 -0.058 0.000 1.024 1092 N HN 0.437 nan 8.380 nan 0.000 0.501 1093 A N 0.822 123.635 122.820 -0.012 0.000 1.897 1093 A HA 0.061 4.378 4.320 -0.005 0.000 0.215 1093 A C 2.293 179.829 177.584 -0.081 0.000 1.181 1093 A CA 1.552 53.549 52.037 -0.066 0.000 0.620 1093 A CB -0.429 18.520 19.000 -0.085 0.000 0.821 1093 A HN 0.261 nan 8.150 nan 0.000 0.443 1094 A N -1.200 121.601 122.820 -0.032 0.000 1.972 1094 A HA -0.105 4.212 4.320 -0.005 0.000 0.219 1094 A C 2.091 179.662 177.584 -0.022 0.000 1.169 1094 A CA 1.666 53.684 52.037 -0.031 0.000 0.635 1094 A CB -0.821 18.179 19.000 0.001 0.000 0.810 1094 A HN 0.823 nan 8.150 nan 0.000 0.446 1095 Y N 0.760 121.002 120.300 -0.095 0.000 2.128 1095 Y HA -0.209 4.338 4.550 -0.005 0.000 0.284 1095 Y C 2.193 178.022 175.900 -0.118 0.000 1.154 1095 Y CA 2.047 60.091 58.100 -0.093 0.000 1.149 1095 Y CB -0.613 37.799 38.460 -0.080 0.000 0.976 1095 Y HN 0.046 nan 8.280 nan 0.000 0.505 1096 V N 1.211 120.963 119.914 -0.269 0.000 2.252 1096 V HA -0.364 3.753 4.120 -0.005 0.000 0.249 1096 V C 2.571 178.403 176.094 -0.438 0.000 1.056 1096 V CA 2.313 64.362 62.300 -0.418 0.000 1.022 1096 V CB -0.909 30.751 31.823 -0.272 0.000 0.641 1096 V HN 0.524 nan 8.190 nan 0.000 0.445 1097 L N -0.214 120.777 121.223 -0.386 0.000 2.131 1097 L HA -0.171 4.165 4.340 -0.005 0.000 0.210 1097 L C 2.595 179.339 176.870 -0.209 0.000 1.092 1097 L CA 1.620 56.225 54.840 -0.392 0.000 0.759 1097 L CB -0.620 41.254 42.059 -0.308 0.000 0.903 1097 L HN 0.403 nan 8.230 nan 0.000 0.435 1098 E N 0.750 120.831 120.200 -0.199 0.000 2.077 1098 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 1098 E C 2.140 178.622 176.600 -0.198 0.000 0.989 1098 E CA 2.145 58.456 56.400 -0.148 0.000 0.800 1098 E CB -0.185 29.427 29.700 -0.147 0.000 0.746 1098 E HN 0.493 nan 8.360 nan 0.000 0.452 1099 T N -1.148 113.206 114.554 -0.334 0.000 2.821 1099 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 1099 T C 2.054 176.686 174.700 -0.112 0.000 1.046 1099 T CA 1.278 63.203 62.100 -0.291 0.000 1.139 1099 T CB -0.462 68.158 68.868 -0.414 0.000 0.871 1099 T HN 0.167 nan 8.240 nan 0.000 0.454 1100 L N 0.823 121.989 121.223 -0.095 0.000 2.056 1100 L HA -0.056 4.281 4.340 -0.005 0.000 0.207 1100 L C 3.169 180.181 176.870 0.238 0.000 1.078 1100 L CA 1.580 56.462 54.840 0.070 0.000 0.749 1100 L CB -1.127 40.896 42.059 -0.060 0.000 0.901 1100 L HN 0.336 nan 8.230 nan 0.000 0.433 1101 T N -0.780 113.910 114.554 0.225 0.000 2.777 1101 T HA -0.154 4.193 4.350 -0.005 0.000 0.266 1101 T C 2.046 176.858 174.700 0.186 0.000 1.040 1101 T CA 1.078 63.334 62.100 0.259 0.000 1.141 1101 T CB -0.146 68.853 68.868 0.218 0.000 0.868 1101 T HN 0.255 nan 8.240 nan 0.000 0.444 1102 R N 0.833 121.403 120.500 0.117 0.000 2.081 1102 R HA -0.004 4.333 4.340 -0.005 0.000 0.235 1102 R C 2.801 179.341 176.300 0.400 0.000 1.131 1102 R CA 1.327 57.537 56.100 0.183 0.000 0.960 1102 R CB -0.453 29.744 30.300 -0.170 0.000 0.856 1102 R HN 0.372 nan 8.270 nan 0.000 0.436 1103 A N 0.539 123.544 122.820 0.308 0.000 1.855 1103 A HA -0.065 4.252 4.320 -0.005 0.000 0.215 1103 A C 2.387 180.172 177.584 0.335 0.000 1.191 1103 A CA 1.728 53.977 52.037 0.353 0.000 0.613 1103 A CB -1.215 17.891 19.000 0.176 0.000 0.829 1103 A HN 0.462 nan 8.150 nan 0.000 0.442 1104 G N -1.089 107.855 108.800 0.241 0.000 2.421 1104 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.216 1104 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.216 1104 G C 1.637 176.613 174.900 0.127 0.000 1.171 1104 G CA 1.364 46.566 45.100 0.171 0.000 0.775 1104 G HN 0.517 nan 8.290 nan 0.000 0.543 1105 Q N 0.664 120.547 119.800 0.138 0.000 2.167 1105 Q HA 0.076 4.413 4.340 -0.005 0.000 0.202 1105 Q C 2.525 178.556 176.000 0.052 0.000 0.970 1105 Q CA 1.710 57.568 55.803 0.092 0.000 0.855 1105 Q CB -0.850 27.963 28.738 0.125 0.000 0.911 1105 Q HN 0.338 nan 8.270 nan 0.000 0.438 1106 G N -0.933 107.930 108.800 0.105 0.000 2.432 1106 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.219 1106 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 1106 G C 1.470 176.155 174.900 -0.358 0.000 1.135 1106 G CA 0.958 45.905 45.100 -0.254 0.000 0.767 1106 G HN 0.473 nan 8.290 nan 0.000 0.550 1107 C N 0.073 119.371 119.300 -0.003 0.000 2.500 1107 C HA 0.185 4.642 4.460 -0.005 0.000 0.279 1107 C C 2.852 177.779 174.990 -0.105 0.000 1.288 1107 C CA 0.222 59.228 59.018 -0.019 0.000 1.710 1107 C CB -0.995 26.789 27.740 0.073 0.000 2.052 1107 C HN 0.415 nan 8.230 nan 0.000 0.488 1108 L N 0.820 122.001 121.223 -0.070 0.000 2.131 1108 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 1108 L C 1.634 178.419 176.870 -0.141 0.000 1.092 1108 L CA 1.358 56.152 54.840 -0.077 0.000 0.759 1108 L CB -0.606 41.433 42.059 -0.034 0.000 0.903 1108 L HN 0.350 nan 8.230 nan 0.000 0.435 1109 D N -0.257 120.006 120.400 -0.229 0.000 2.349 1109 D HA 0.073 4.710 4.640 -0.005 0.000 0.224 1109 D C 1.633 177.576 176.300 -0.594 0.000 1.029 1109 D CA 0.948 54.725 54.000 -0.372 0.000 0.879 1109 D CB 0.443 41.006 40.800 -0.395 0.000 0.906 1109 D HN 0.362 nan 8.370 nan 0.000 0.528 1110 G N 0.812 109.341 108.800 -0.452 0.000 2.179 1110 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.260 1110 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.260 1110 G C 0.958 175.603 174.900 -0.425 0.000 0.977 1110 G CA 0.294 45.167 45.100 -0.379 0.000 0.641 1110 G HN 0.395 nan 8.290 nan 0.000 0.533 1111 H N -0.776 118.023 119.070 -0.453 0.000 2.436 1111 H HA 0.246 4.799 4.556 -0.005 0.000 0.294 1111 H C 1.107 176.040 175.328 -0.658 0.000 1.048 1111 H CA 0.764 56.385 56.048 -0.712 0.000 1.353 1111 H CB 0.060 29.060 29.762 -1.270 0.000 1.414 1111 H HN 0.514 nan 8.280 nan 0.000 0.536 1112 F N -0.772 118.985 119.950 -0.321 0.000 2.480 1112 F HA 0.497 5.020 4.527 -0.005 0.000 0.329 1112 F C 1.105 176.697 175.800 -0.347 0.000 1.091 1112 F CA -0.931 56.853 58.000 -0.360 0.000 0.972 1112 F CB 1.754 40.586 39.000 -0.281 0.000 1.150 1112 F HN -0.101 nan 8.300 nan 0.000 0.467 1113 A N 2.094 124.718 122.820 -0.327 0.000 2.072 1113 A HA 0.546 4.863 4.320 -0.005 0.000 0.216 1113 A C 0.877 178.291 177.584 -0.282 0.000 1.156 1113 A CA 0.917 52.697 52.037 -0.429 0.000 0.701 1113 A CB -0.348 18.179 19.000 -0.788 0.000 0.816 1113 A HN 0.965 nan 8.150 nan 0.000 0.458 1117 T N 2.267 116.770 114.554 -0.086 0.000 2.794 1117 T HA 0.957 5.304 4.350 -0.005 0.000 0.280 1117 T C 0.014 174.685 174.700 -0.049 0.000 0.987 1117 T CA -0.551 61.496 62.100 -0.088 0.000 0.993 1117 T CB 1.774 70.445 68.868 -0.327 0.000 0.939 1117 T HN 0.799 nan 8.240 nan 0.000 0.449 1118 A N 4.233 127.073 122.820 0.034 0.000 2.257 1118 A HA 0.792 5.109 4.320 -0.005 0.000 0.289 1118 A C -2.521 175.134 177.584 0.117 0.000 1.095 1118 A CA -2.173 49.893 52.037 0.048 0.000 0.836 1118 A CB -0.414 18.629 19.000 0.072 0.000 1.111 1118 A HN 0.681 nan 8.150 nan 0.000 0.497 1119 P HA 0.216 nan 4.420 nan 0.000 0.264 1119 P C -0.532 176.845 177.300 0.128 0.000 1.183 1119 P CA 0.284 63.464 63.100 0.133 0.000 0.763 1119 P CB 0.424 32.207 31.700 0.138 0.000 0.807 1120 V N 0.539 120.505 119.914 0.087 0.000 2.960 1120 V HA 0.513 4.630 4.120 -0.005 0.000 0.315 1120 V C -0.643 175.456 176.094 0.008 0.000 1.087 1120 V CA -0.649 61.633 62.300 -0.029 0.000 0.982 1120 V CB 2.195 33.850 31.823 -0.280 0.000 1.039 1120 V HN 0.540 nan 8.190 nan 0.000 0.437 1121 H N 2.816 121.832 119.070 -0.089 0.000 2.623 1121 H HA 0.378 4.931 4.556 -0.005 0.000 0.299 1121 H C 0.797 176.072 175.328 -0.088 0.000 1.052 1121 H CA -0.014 56.002 56.048 -0.054 0.000 1.231 1121 H CB 1.695 31.434 29.762 -0.039 0.000 1.389 1121 H HN 1.035 nan 8.280 nan 0.000 0.469 1122 K N 3.182 123.489 120.400 -0.156 0.000 2.103 1122 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 1122 K C 1.765 178.383 176.600 0.030 0.000 1.048 1122 K CA 1.480 57.774 56.287 0.011 0.000 0.930 1122 K CB -0.194 32.357 32.500 0.086 0.000 0.716 1122 K HN 0.728 nan 8.250 nan 0.000 0.444 1123 G N 0.979 109.756 108.800 -0.039 0.000 2.446 1123 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.217 1123 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.217 1123 G C 1.478 176.510 174.900 0.220 0.000 1.168 1123 G CA 0.913 46.111 45.100 0.163 0.000 0.771 1123 G HN 0.277 nan 8.290 nan 0.000 0.551 1124 V N 0.795 120.914 119.914 0.342 0.000 2.490 1124 V HA -0.080 4.037 4.120 -0.005 0.000 0.250 1124 V C 2.717 178.813 176.094 0.003 0.000 1.061 1124 V CA 1.576 63.913 62.300 0.062 0.000 1.064 1124 V CB -0.256 31.528 31.823 -0.065 0.000 0.670 1124 V HN 0.463 nan 8.190 nan 0.000 0.461 1125 I N 0.337 120.888 120.570 -0.032 0.000 2.202 1125 I HA -0.234 3.933 4.170 -0.005 0.000 0.242 1125 I C 2.205 178.301 176.117 -0.035 0.000 1.091 1125 I CA 2.222 63.446 61.300 -0.126 0.000 1.368 1125 I CB -0.525 37.247 38.000 -0.380 0.000 1.058 1125 I HN 0.408 nan 8.210 nan 0.000 0.410 1126 N N 0.426 119.141 118.700 0.026 0.000 2.188 1126 N HA -0.171 4.565 4.740 -0.005 0.000 0.184 1126 N C 1.565 177.094 175.510 0.033 0.000 1.018 1126 N CA 0.854 53.936 53.050 0.052 0.000 0.858 1126 N CB -0.010 38.520 38.487 0.070 0.000 0.989 1126 N HN 0.383 nan 8.380 nan 0.000 0.426 1127 E N 0.599 120.815 120.200 0.028 0.000 2.268 1127 E HA -0.073 4.274 4.350 -0.005 0.000 0.195 1127 E C 1.414 178.017 176.600 0.005 0.000 0.995 1127 E CA 0.502 56.912 56.400 0.017 0.000 0.836 1127 E CB 0.035 29.744 29.700 0.015 0.000 0.763 1127 E HN 0.374 nan 8.360 nan 0.000 0.491 1128 A N 0.475 123.293 122.820 -0.003 0.000 2.238 1128 A HA 0.267 4.583 4.320 -0.005 0.000 0.208 1128 A C 1.587 179.171 177.584 0.001 0.000 1.177 1128 A CA 0.672 52.704 52.037 -0.009 0.000 0.804 1128 A CB -0.267 18.718 19.000 -0.026 0.000 0.823 1128 A HN 0.293 nan 8.150 nan 0.000 0.482 1129 G N -0.781 108.027 108.800 0.012 0.000 2.149 1129 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.235 1129 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.235 1129 G C -0.080 174.838 174.900 0.031 0.000 1.018 1129 G CA 0.279 45.392 45.100 0.021 0.000 0.728 1129 G HN 0.513 nan 8.290 nan 0.000 0.508 1130 I N 2.100 122.690 120.570 0.034 0.000 2.355 1130 I HA 0.309 4.476 4.170 -0.005 0.000 0.288 1130 I C -1.874 174.306 176.117 0.105 0.000 0.999 1130 I CA -2.555 58.778 61.300 0.056 0.000 1.163 1130 I CB 2.008 40.020 38.000 0.021 0.000 1.316 1130 I HN -0.108 nan 8.210 nan 0.000 0.454 1131 P HA 0.047 nan 4.420 nan 0.000 0.267 1131 P C -0.955 176.501 177.300 0.260 0.000 1.209 1131 P CA 0.323 63.511 63.100 0.146 0.000 0.763 1131 P CB 0.448 32.213 31.700 0.108 0.000 0.816 1132 F N 2.646 122.619 119.950 0.038 0.000 2.839 1132 F HA 0.197 4.721 4.527 -0.005 0.000 0.344 1132 F C 0.713 176.527 175.800 0.024 0.000 1.242 1132 F CA -0.260 57.764 58.000 0.041 0.000 1.091 1132 F CB 1.215 40.204 39.000 -0.018 0.000 1.374 1132 F HN 0.103 nan 8.300 nan 0.000 0.553 1133 S N 2.542 118.071 115.700 -0.285 0.000 2.414 1133 S HA 0.503 4.970 4.470 -0.005 0.000 0.227 1133 S C 0.658 175.053 174.600 -0.342 0.000 1.022 1133 S CA 0.803 58.874 58.200 -0.214 0.000 0.958 1133 S CB -0.009 63.114 63.200 -0.130 0.000 0.797 1133 S HN 1.111 nan 8.310 nan 0.000 0.493 1134 G N -1.100 107.206 108.800 -0.824 0.000 2.336 1134 G HA2 0.225 4.181 3.960 -0.005 0.000 0.300 1134 G HA3 0.225 4.181 3.960 -0.005 0.000 0.300 1134 G C -0.226 174.314 174.900 -0.600 0.000 1.375 1134 G CA -0.630 44.107 45.100 -0.605 0.000 0.885 1134 G HN 0.025 nan 8.290 nan 0.000 0.599 1135 H N 0.097 119.103 119.070 -0.107 0.000 2.265 1135 H HA -0.130 4.423 4.556 -0.005 0.000 0.293 1135 H C 2.945 178.321 175.328 0.081 0.000 1.089 1135 H CA 2.676 58.786 56.048 0.104 0.000 1.244 1135 H CB -0.438 29.409 29.762 0.142 0.000 1.355 1135 H HN 0.504 nan 8.280 nan 0.000 0.485 1136 T N 1.051 115.728 114.554 0.204 0.000 2.720 1136 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 1136 T C 1.922 176.662 174.700 0.066 0.000 1.037 1136 T CA 1.778 63.948 62.100 0.117 0.000 1.144 1136 T CB -0.096 68.826 68.868 0.090 0.000 0.864 1136 T HN 0.357 nan 8.240 nan 0.000 0.444 1137 E N 0.677 120.884 120.200 0.012 0.000 2.106 1137 E HA 0.006 4.353 4.350 -0.005 0.000 0.192 1137 E C 1.667 178.253 176.600 -0.024 0.000 0.984 1137 E CA 0.538 56.920 56.400 -0.030 0.000 0.806 1137 E CB -0.581 29.071 29.700 -0.080 0.000 0.750 1137 E HN 0.540 nan 8.360 nan 0.000 0.458 1138 F N 0.867 120.720 119.950 -0.162 0.000 2.134 1138 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 1138 F C 1.703 177.508 175.800 0.009 0.000 1.097 1138 F CA 1.341 59.305 58.000 -0.059 0.000 1.264 1138 F CB -0.085 38.950 39.000 0.058 0.000 1.001 1138 F HN -0.042 nan 8.300 nan 0.000 0.479 1139 L N -0.285 120.989 121.223 0.086 0.000 2.109 1139 L HA -0.122 4.215 4.340 -0.005 0.000 0.207 1139 L C 2.786 179.590 176.870 -0.110 0.000 1.086 1139 L CA 0.962 55.795 54.840 -0.012 0.000 0.760 1139 L CB -1.194 40.937 42.059 0.119 0.000 0.910 1139 L HN 0.234 nan 8.230 nan 0.000 0.437 1140 A N -0.013 122.764 122.820 -0.072 0.000 1.933 1140 A HA -0.216 4.100 4.320 -0.005 0.000 0.218 1140 A C 1.903 179.404 177.584 -0.138 0.000 1.175 1140 A CA 1.927 53.919 52.037 -0.075 0.000 0.628 1140 A CB -0.416 18.562 19.000 -0.037 0.000 0.814 1140 A HN 0.336 nan 8.150 nan 0.000 0.444 1141 D N -0.476 119.809 120.400 -0.192 0.000 2.103 1141 D HA -0.100 4.536 4.640 -0.005 0.000 0.199 1141 D C 1.856 177.903 176.300 -0.422 0.000 0.978 1141 D CA 1.153 55.012 54.000 -0.236 0.000 0.829 1141 D CB -0.484 40.187 40.800 -0.215 0.000 0.981 1141 D HN 0.331 nan 8.370 nan 0.000 0.464 1142 L N 0.939 121.856 121.223 -0.510 0.000 2.079 1142 L HA -0.132 4.205 4.340 -0.005 0.000 0.210 1142 L C 2.056 178.597 176.870 -0.548 0.000 1.081 1142 L CA 1.931 56.448 54.840 -0.538 0.000 0.752 1142 L CB -0.857 40.898 42.059 -0.506 0.000 0.896 1142 L HN 0.120 nan 8.230 nan 0.000 0.433 1143 T N -4.796 109.531 114.554 -0.379 0.000 3.107 1143 T HA 0.037 4.383 4.350 -0.005 0.000 0.249 1143 T C 0.433 175.036 174.700 -0.162 0.000 1.096 1143 T CA 0.149 62.108 62.100 -0.235 0.000 1.012 1143 T CB -0.580 68.231 68.868 -0.096 0.000 0.977 1143 T HN 0.504 nan 8.240 nan 0.000 0.527 1144 H N 0.449 119.485 119.070 -0.056 0.000 2.756 1144 H HA -0.112 4.441 4.556 -0.005 0.000 0.315 1144 H C -0.708 174.602 175.328 -0.030 0.000 1.210 1144 H CA 1.068 57.092 56.048 -0.042 0.000 1.150 1144 H CB -2.563 27.178 29.762 -0.034 0.000 1.463 1144 H HN 0.421 nan 8.280 nan 0.000 0.427 1145 T N -0.231 114.337 114.554 0.022 0.000 2.756 1145 T HA 0.523 4.870 4.350 -0.005 0.000 0.290 1145 T C 1.389 176.097 174.700 0.013 0.000 0.985 1145 T CA 0.175 62.286 62.100 0.018 0.000 0.955 1145 T CB 1.774 70.642 68.868 0.000 0.000 0.930 1145 T HN 0.471 nan 8.240 nan 0.000 0.451 1146 A N 3.385 126.217 122.820 0.019 0.000 1.898 1146 A HA 0.020 4.337 4.320 -0.005 0.000 0.216 1146 A C 1.153 178.742 177.584 0.009 0.000 1.181 1146 A CA 1.156 53.202 52.037 0.014 0.000 0.620 1146 A CB -0.119 18.890 19.000 0.015 0.000 0.819 1146 A HN 0.623 nan 8.150 nan 0.000 0.442 1147 Q N -0.630 119.176 119.800 0.010 0.000 2.310 1147 Q HA 0.519 4.856 4.340 -0.005 0.000 0.270 1147 Q C -0.842 175.164 176.000 0.010 0.000 1.025 1147 Q CA -0.407 55.402 55.803 0.009 0.000 0.772 1147 Q CB 2.004 30.748 28.738 0.010 0.000 1.253 1147 Q HN 0.524 nan 8.270 nan 0.000 0.450 1148 V N 1.010 120.928 119.914 0.008 0.000 3.046 1148 V HA 0.959 5.076 4.120 -0.005 0.000 0.316 1148 V C -0.707 175.392 176.094 0.008 0.000 1.104 1148 V CA -0.659 61.647 62.300 0.010 0.000 1.006 1148 V CB 1.865 33.693 31.823 0.009 0.000 1.058 1148 V HN 0.574 nan 8.190 nan 0.000 0.440 1153 A N 1.031 123.845 122.820 -0.010 0.000 2.572 1153 A HA 0.916 5.233 4.320 -0.005 0.000 0.295 1153 A C -0.921 176.672 177.584 0.015 0.000 1.072 1153 A CA -0.404 51.627 52.037 -0.010 0.000 0.691 1153 A CB 2.384 21.364 19.000 -0.034 0.000 1.291 1153 A HN 0.653 nan 8.150 nan 0.000 0.404 1154 T N -0.213 114.351 114.554 0.017 0.000 2.843 1154 T HA 0.513 4.860 4.350 -0.005 0.000 0.302 1154 T C -0.545 174.168 174.700 0.022 0.000 1.232 1154 T CA -0.640 61.476 62.100 0.027 0.000 1.009 1154 T CB 1.242 70.133 68.868 0.038 0.000 1.254 1154 T HN 0.879 nan 8.240 nan 0.000 0.504 1155 R N 0.953 121.466 120.500 0.022 0.000 2.486 1155 R HA 0.332 4.669 4.340 -0.005 0.000 0.303 1155 R C 1.316 177.626 176.300 0.017 0.000 0.958 1155 R CA 1.920 58.031 56.100 0.019 0.000 1.077 1155 R CB -0.638 29.672 30.300 0.017 0.000 0.921 1155 R HN 1.095 nan 8.270 nan 0.000 0.406 1156 G N 2.832 111.639 108.800 0.012 0.000 2.199 1156 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.254 1156 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.254 1156 G C -0.550 174.356 174.900 0.009 0.000 0.982 1156 G CA 0.216 45.322 45.100 0.008 0.000 0.632 1156 G HN 0.582 nan 8.290 nan 0.000 0.529 1157 L N 0.134 121.364 121.223 0.011 0.000 2.526 1157 L HA 0.795 5.132 4.340 -0.005 0.000 0.263 1157 L C -0.695 176.174 176.870 -0.003 0.000 0.943 1157 L CA -0.938 53.913 54.840 0.019 0.000 0.859 1157 L CB 1.591 43.689 42.059 0.065 0.000 1.313 1157 L HN 0.196 nan 8.230 nan 0.000 0.406 1158 R N 4.171 124.654 120.500 -0.030 0.000 2.480 1158 R HA 0.812 5.149 4.340 -0.005 0.000 0.306 1158 R C -1.555 174.723 176.300 -0.035 0.000 0.958 1158 R CA -0.934 55.125 56.100 -0.069 0.000 0.861 1158 R CB 2.433 32.633 30.300 -0.166 0.000 1.171 1158 R HN 0.404 nan 8.270 nan 0.000 0.445 1159 V N 2.541 122.444 119.914 -0.019 0.000 2.376 1159 V HA 0.497 4.613 4.120 -0.005 0.000 0.287 1159 V C -0.101 175.973 176.094 -0.034 0.000 1.015 1159 V CA -0.738 61.568 62.300 0.009 0.000 0.834 1159 V CB 1.493 33.361 31.823 0.075 0.000 1.001 1159 V HN 0.931 nan 8.190 nan 0.000 0.428 1160 A N 6.070 128.864 122.820 -0.043 0.000 2.282 1160 A HA 0.947 5.264 4.320 -0.005 0.000 0.319 1160 A C -0.754 176.805 177.584 -0.042 0.000 1.121 1160 A CA -0.534 51.474 52.037 -0.047 0.000 0.836 1160 A CB 0.856 19.828 19.000 -0.046 0.000 1.146 1160 A HN 0.784 nan 8.150 nan 0.000 0.494 1161 L N 1.017 122.215 121.223 -0.042 0.000 2.362 1161 L HA 0.512 4.849 4.340 -0.005 0.000 0.275 1161 L C 1.187 178.048 176.870 -0.014 0.000 0.998 1161 L CA -0.639 54.179 54.840 -0.037 0.000 0.820 1161 L CB 2.001 44.026 42.059 -0.056 0.000 1.270 1161 L HN 0.871 nan 8.230 nan 0.000 0.415 1162 A N 1.671 124.494 122.820 0.005 0.000 1.929 1162 A HA 0.043 4.360 4.320 -0.005 0.000 0.216 1162 A C 0.945 178.545 177.584 0.028 0.000 1.176 1162 A CA 1.599 53.648 52.037 0.020 0.000 0.628 1162 A CB -0.244 18.777 19.000 0.035 0.000 0.816 1162 A HN 0.736 nan 8.150 nan 0.000 0.444 1163 T N -4.402 110.180 114.554 0.047 0.000 2.903 1163 T HA 0.564 4.910 4.350 -0.005 0.000 0.299 1163 T C 0.178 174.902 174.700 0.040 0.000 1.093 1163 T CA 0.123 62.252 62.100 0.049 0.000 1.002 1163 T CB 1.838 70.754 68.868 0.081 0.000 1.127 1163 T HN 0.401 nan 8.240 nan 0.000 0.488 1164 T N -0.997 113.553 114.554 -0.007 0.000 2.709 1164 T HA 0.281 4.628 4.350 -0.005 0.000 0.174 1164 T C 0.284 174.958 174.700 -0.043 0.000 0.774 1164 T CA -0.305 61.745 62.100 -0.085 0.000 1.309 1164 T CB -0.799 67.882 68.868 -0.311 0.000 2.586 1164 T HN 0.768 nan 8.240 nan 0.000 0.401 1165 H N 1.349 120.463 119.070 0.073 0.000 3.216 1165 H HA 0.625 5.178 4.556 -0.005 0.000 0.263 1165 H C -1.030 174.295 175.328 -0.004 0.000 1.601 1165 H CA -0.523 55.528 56.048 0.005 0.000 1.509 1165 H CB -0.280 29.477 29.762 -0.008 0.000 1.759 1165 H HN 0.113 nan 8.280 nan 0.000 0.533 1166 L N 3.693 124.968 121.223 0.086 0.000 2.455 1166 L HA 0.442 4.778 4.340 -0.005 0.000 0.264 1166 L C -2.388 174.491 176.870 0.015 0.000 0.968 1166 L CA -2.174 52.693 54.840 0.045 0.000 0.827 1166 L CB 1.773 43.855 42.059 0.039 0.000 1.317 1166 L HN 0.247 nan 8.230 nan 0.000 0.407 1167 P HA 0.120 nan 4.420 nan 0.000 0.269 1167 P C 0.632 177.909 177.300 -0.039 0.000 1.215 1167 P CA -0.331 62.756 63.100 -0.021 0.000 0.780 1167 P CB 0.601 32.288 31.700 -0.021 0.000 0.898 1168 L N 3.092 124.280 121.223 -0.059 0.000 2.079 1168 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 1168 L C 2.286 179.085 176.870 -0.117 0.000 1.081 1168 L CA 1.748 56.519 54.840 -0.114 0.000 0.752 1168 L CB -0.645 41.342 42.059 -0.120 0.000 0.896 1168 L HN 0.368 nan 8.230 nan 0.000 0.433 1169 R N -1.339 119.115 120.500 -0.076 0.000 2.293 1169 R HA -0.094 4.243 4.340 -0.005 0.000 0.219 1169 R C 1.267 177.534 176.300 -0.055 0.000 1.091 1169 R CA 1.235 57.296 56.100 -0.065 0.000 1.004 1169 R CB -0.500 29.774 30.300 -0.044 0.000 0.865 1169 R HN 0.355 nan 8.270 nan 0.000 0.469 1170 E N 0.783 120.954 120.200 -0.050 0.000 2.452 1170 E HA 0.028 4.375 4.350 -0.005 0.000 0.197 1170 E C 1.993 178.571 176.600 -0.036 0.000 1.022 1170 E CA 0.285 56.665 56.400 -0.033 0.000 0.890 1170 E CB 0.331 30.020 29.700 -0.018 0.000 0.918 1170 E HN 0.175 nan 8.360 nan 0.000 0.496 1171 V N 1.898 121.774 119.914 -0.063 0.000 2.255 1171 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 1171 V C 2.514 178.583 176.094 -0.042 0.000 1.051 1171 V CA 2.103 64.367 62.300 -0.061 0.000 1.018 1171 V CB -0.946 30.779 31.823 -0.164 0.000 0.641 1171 V HN 0.250 nan 8.190 nan 0.000 0.445 1172 A N 0.108 122.890 122.820 -0.065 0.000 1.873 1172 A HA -0.308 4.009 4.320 -0.005 0.000 0.218 1172 A C 1.959 179.533 177.584 -0.016 0.000 1.193 1172 A CA 2.336 54.350 52.037 -0.038 0.000 0.629 1172 A CB -0.787 18.186 19.000 -0.046 0.000 0.826 1172 A HN 0.578 nan 8.150 nan 0.000 0.447 1173 D N -0.302 120.088 120.400 -0.018 0.000 2.310 1173 D HA 0.070 4.707 4.640 -0.005 0.000 0.212 1173 D C 1.924 178.223 176.300 -0.002 0.000 0.965 1173 D CA 1.126 55.120 54.000 -0.009 0.000 0.879 1173 D CB -0.248 40.546 40.800 -0.011 0.000 0.921 1173 D HN 0.475 nan 8.370 nan 0.000 0.510 1174 A N 0.512 123.332 122.820 0.000 0.000 2.119 1174 A HA -0.016 4.301 4.320 -0.005 0.000 0.216 1174 A C 1.076 178.668 177.584 0.015 0.000 1.152 1174 A CA 0.131 52.173 52.037 0.008 0.000 0.708 1174 A CB -0.070 18.938 19.000 0.012 0.000 0.805 1174 A HN 0.056 nan 8.150 nan 0.000 0.460 1175 I N 2.551 123.131 120.570 0.017 0.000 2.270 1175 I HA 0.096 4.263 4.170 -0.005 0.000 0.300 1175 I C 0.631 176.756 176.117 0.013 0.000 1.186 1175 I CA 0.185 61.498 61.300 0.022 0.000 1.431 1175 I CB -1.313 36.706 38.000 0.032 0.000 1.485 1175 I HN 0.301 nan 8.210 nan 0.000 0.650 1176 S N 2.823 118.529 115.700 0.010 0.000 2.681 1176 S HA 0.295 4.762 4.470 -0.005 0.000 0.299 1176 S C 0.991 175.594 174.600 0.005 0.000 1.113 1176 S CA -0.744 57.460 58.200 0.006 0.000 1.013 1176 S CB 2.526 65.729 63.200 0.004 0.000 1.076 1176 S HN 0.576 nan 8.310 nan 0.000 0.534 1177 D N 0.578 120.979 120.400 0.002 0.000 2.123 1177 D HA -0.198 4.438 4.640 -0.005 0.000 0.196 1177 D C 1.433 177.734 176.300 0.001 0.000 0.992 1177 D CA 1.621 55.621 54.000 0.000 0.000 0.833 1177 D CB -0.095 40.704 40.800 -0.002 0.000 0.954 1177 D HN 0.773 nan 8.370 nan 0.000 0.455 1178 E N 0.083 120.284 120.200 0.001 0.000 2.031 1178 E HA -0.205 4.141 4.350 -0.005 0.000 0.193 1178 E C 2.419 179.021 176.600 0.004 0.000 0.994 1178 E CA 0.760 57.161 56.400 0.002 0.000 0.800 1178 E CB -0.058 29.644 29.700 0.002 0.000 0.752 1178 E HN 0.211 nan 8.360 nan 0.000 0.447 1179 R N 0.941 121.444 120.500 0.006 0.000 2.070 1179 R HA -0.114 4.223 4.340 -0.005 0.000 0.233 1179 R C 2.495 178.800 176.300 0.009 0.000 1.137 1179 R CA 1.004 57.108 56.100 0.008 0.000 0.945 1179 R CB -0.368 29.938 30.300 0.011 0.000 0.845 1179 R HN 0.178 nan 8.270 nan 0.000 0.430 1180 L N 0.451 121.679 121.223 0.008 0.000 2.012 1180 L HA -0.202 4.134 4.340 -0.005 0.000 0.210 1180 L C 1.987 178.860 176.870 0.004 0.000 1.073 1180 L CA 2.103 56.947 54.840 0.008 0.000 0.748 1180 L CB -0.495 41.568 42.059 0.007 0.000 0.891 1180 L HN 0.411 nan 8.230 nan 0.000 0.431 1181 T N -0.683 113.871 114.554 0.001 0.000 2.708 1181 T HA -0.214 4.133 4.350 -0.005 0.000 0.266 1181 T C 1.921 176.622 174.700 0.001 0.000 1.037 1181 T CA 1.370 63.468 62.100 -0.002 0.000 1.146 1181 T CB -0.160 68.706 68.868 -0.005 0.000 0.865 1181 T HN 0.347 nan 8.240 nan 0.000 0.435 1182 R N 0.246 120.749 120.500 0.005 0.000 2.073 1182 R HA -0.033 4.304 4.340 -0.005 0.000 0.234 1182 R C 2.555 178.863 176.300 0.014 0.000 1.134 1182 R CA 1.017 57.123 56.100 0.009 0.000 0.952 1182 R CB -0.755 29.550 30.300 0.009 0.000 0.850 1182 R HN 0.217 nan 8.270 nan 0.000 0.433 1183 V N 1.064 120.986 119.914 0.012 0.000 2.287 1183 V HA -0.278 3.839 4.120 -0.005 0.000 0.248 1183 V C 2.434 178.539 176.094 0.018 0.000 1.053 1183 V CA 2.069 64.377 62.300 0.013 0.000 1.027 1183 V CB -0.719 31.110 31.823 0.009 0.000 0.646 1183 V HN 0.442 nan 8.190 nan 0.000 0.447 1184 A N -0.277 122.552 122.820 0.016 0.000 1.902 1184 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 1184 A C 2.368 179.979 177.584 0.045 0.000 1.181 1184 A CA 1.811 53.862 52.037 0.023 0.000 0.623 1184 A CB -0.493 18.511 19.000 0.008 0.000 0.818 1184 A HN 0.502 nan 8.150 nan 0.000 0.443 1185 R N -0.628 119.889 120.500 0.030 0.000 2.096 1185 R HA -0.025 4.311 4.340 -0.005 0.000 0.235 1185 R C 1.987 178.333 176.300 0.077 0.000 1.127 1185 R CA 1.526 57.650 56.100 0.040 0.000 0.968 1185 R CB -0.451 29.857 30.300 0.014 0.000 0.861 1185 R HN 0.580 nan 8.270 nan 0.000 0.440 1186 I N 0.482 121.085 120.570 0.056 0.000 2.179 1186 I HA -0.278 3.889 4.170 -0.005 0.000 0.242 1186 I C 2.291 178.448 176.117 0.067 0.000 1.088 1186 I CA 0.809 62.143 61.300 0.056 0.000 1.357 1186 I CB -0.229 37.794 38.000 0.038 0.000 1.051 1186 I HN 0.149 nan 8.210 nan 0.000 0.409 1187 L N 0.407 121.665 121.223 0.058 0.000 2.017 1187 L HA -0.281 4.056 4.340 -0.005 0.000 0.208 1187 L C 2.679 179.584 176.870 0.057 0.000 1.073 1187 L CA 2.024 56.888 54.840 0.041 0.000 0.745 1187 L CB -1.031 41.039 42.059 0.019 0.000 0.894 1187 L HN 0.311 nan 8.230 nan 0.000 0.432 1188 H N -0.298 118.774 119.070 0.004 0.000 2.321 1188 H HA -0.107 4.445 4.556 -0.006 0.000 0.300 1188 H C 1.928 177.268 175.328 0.021 0.000 1.087 1188 H CA 1.697 57.750 56.048 0.009 0.000 1.319 1188 H CB 0.101 29.869 29.762 0.009 0.000 1.379 1188 H HN 0.459 nan 8.280 nan 0.000 0.501 1189 A N 0.893 123.818 122.820 0.177 0.000 1.877 1189 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 1189 A C 2.163 179.778 177.584 0.050 0.000 1.186 1189 A CA 1.949 54.055 52.037 0.115 0.000 0.620 1189 A CB -0.458 18.609 19.000 0.112 0.000 0.822 1189 A HN 0.456 nan 8.150 nan 0.000 0.443 1190 D N -0.240 120.203 120.400 0.072 0.000 2.149 1190 D HA -0.039 4.598 4.640 -0.005 0.000 0.201 1190 D C 1.858 178.282 176.300 0.206 0.000 0.972 1190 D CA 0.670 54.744 54.000 0.123 0.000 0.835 1190 D CB -0.255 40.635 40.800 0.150 0.000 0.966 1190 D HN 0.422 nan 8.370 nan 0.000 0.476 1191 L N 0.175 121.461 121.223 0.105 0.000 2.131 1191 L HA -0.103 4.234 4.340 -0.005 0.000 0.210 1191 L C 2.516 179.425 176.870 0.066 0.000 1.092 1191 L CA 0.866 55.762 54.840 0.094 0.000 0.759 1191 L CB -0.169 41.831 42.059 -0.099 0.000 0.903 1191 L HN -0.005 nan 8.230 nan 0.000 0.435 1192 R N 0.091 120.558 120.500 -0.056 0.000 2.057 1192 R HA -0.132 4.205 4.340 -0.005 0.000 0.229 1192 R C 1.723 178.012 176.300 -0.018 0.000 1.136 1192 R CA 1.752 57.799 56.100 -0.089 0.000 0.952 1192 R CB -0.008 30.196 30.300 -0.160 0.000 0.848 1192 R HN 0.282 nan 8.270 nan 0.000 0.430 1193 D N 0.090 120.493 120.400 0.005 0.000 2.213 1193 D HA -0.056 4.581 4.640 -0.005 0.000 0.205 1193 D C 1.311 177.598 176.300 -0.020 0.000 0.961 1193 D CA 1.175 55.174 54.000 -0.002 0.000 0.853 1193 D CB 0.175 40.978 40.800 0.004 0.000 0.967 1193 D HN 0.265 nan 8.370 nan 0.000 0.496 1194 K N -0.924 119.471 120.400 -0.008 0.000 2.354 1194 K HA 0.164 4.481 4.320 -0.005 0.000 0.194 1194 K C 0.557 176.882 176.600 -0.458 0.000 1.038 1194 K CA 0.077 56.250 56.287 -0.191 0.000 1.052 1194 K CB 0.604 32.988 32.500 -0.193 0.000 0.861 1194 K HN 0.028 nan 8.250 nan 0.000 0.535 1195 F N -0.151 119.787 119.950 -0.021 0.000 2.729 1195 F HA 0.266 4.790 4.527 -0.005 0.000 0.315 1195 F C 1.035 176.822 175.800 -0.023 0.000 1.102 1195 F CA -0.270 57.719 58.000 -0.018 0.000 1.204 1195 F CB 1.301 40.287 39.000 -0.024 0.000 1.052 1195 F HN 0.057 nan 8.300 nan 0.000 0.551 1196 G N 1.820 110.664 108.800 0.074 0.000 2.225 1196 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.267 1196 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.267 1196 G C 0.087 175.003 174.900 0.026 0.000 1.024 1196 G CA 0.018 45.138 45.100 0.033 0.000 0.784 1196 G HN 0.368 nan 8.290 nan 0.000 0.507 1197 I N 0.672 121.254 120.570 0.021 0.000 2.291 1197 I HA 0.428 4.595 4.170 -0.005 0.000 0.290 1197 I C 1.736 177.794 176.117 -0.099 0.000 1.050 1197 I CA -0.192 61.097 61.300 -0.018 0.000 1.245 1197 I CB 1.035 39.026 38.000 -0.015 0.000 1.405 1197 I HN 0.145 nan 8.210 nan 0.000 0.478 1198 A N 6.010 128.761 122.820 -0.115 0.000 1.892 1198 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 1198 A C 0.981 178.227 177.584 -0.563 0.000 1.188 1198 A CA 1.519 53.379 52.037 -0.296 0.000 0.631 1198 A CB -0.236 18.635 19.000 -0.216 0.000 0.822 1198 A HN 0.718 nan 8.150 nan 0.000 0.447 1199 H N -1.037 118.028 119.070 -0.007 0.000 2.569 1199 H HA 0.308 4.862 4.556 -0.003 0.000 0.247 1199 H C -2.862 172.462 175.328 -0.007 0.000 1.346 1199 H CA -2.129 53.931 56.048 0.018 0.000 1.502 1199 H CB 0.066 29.855 29.762 0.045 0.000 1.512 1199 H HN 0.230 nan 8.280 nan 0.000 0.502 1200 P HA -0.005 nan 4.420 nan 0.000 0.262 1200 P C 0.298 177.632 177.300 0.057 0.000 1.182 1200 P CA 0.248 63.320 63.100 -0.047 0.000 0.761 1200 P CB 0.884 32.455 31.700 -0.216 0.000 0.795 1201 R N 4.293 124.816 120.500 0.039 0.000 2.246 1201 R HA 0.480 4.817 4.340 -0.005 0.000 0.332 1201 R C -0.892 175.419 176.300 0.019 0.000 0.974 1201 R CA -0.454 55.673 56.100 0.047 0.000 0.837 1201 R CB 0.110 30.439 30.300 0.047 0.000 1.145 1201 R HN 0.446 nan 8.270 nan 0.000 0.467 1202 I N 6.165 126.748 120.570 0.022 0.000 2.406 1202 I HA 0.265 4.431 4.170 -0.005 0.000 0.290 1202 I C -0.346 175.753 176.117 -0.031 0.000 0.999 1202 I CA -0.829 60.465 61.300 -0.010 0.000 1.124 1202 I CB 1.866 39.871 38.000 0.008 0.000 1.289 1202 I HN 0.431 nan 8.210 nan 0.000 0.441 1203 L N 6.830 128.011 121.223 -0.070 0.000 2.276 1203 L HA 0.506 4.843 4.340 -0.005 0.000 0.286 1203 L C -0.490 176.306 176.870 -0.124 0.000 1.061 1203 L CA -0.806 53.972 54.840 -0.104 0.000 0.807 1203 L CB 1.313 43.279 42.059 -0.156 0.000 1.177 1203 L HN 0.291 nan 8.230 nan 0.000 0.429 1204 V N 1.966 121.821 119.914 -0.099 0.000 2.417 1204 V HA 0.287 4.404 4.120 -0.005 0.000 0.291 1204 V C 0.152 176.192 176.094 -0.090 0.000 1.024 1204 V CA -0.702 61.548 62.300 -0.084 0.000 0.861 1204 V CB 1.712 33.507 31.823 -0.047 0.000 0.985 1204 V HN 0.847 nan 8.190 nan 0.000 0.436 1205 C N 3.875 123.123 119.300 -0.087 0.000 2.605 1205 C HA 0.637 5.094 4.460 -0.005 0.000 0.404 1205 C C 1.335 176.316 174.990 -0.016 0.000 1.284 1205 C CA -0.243 58.738 59.018 -0.061 0.000 2.199 1205 C CB 0.394 28.103 27.740 -0.051 0.000 2.647 1205 C HN 1.078 nan 8.230 nan 0.000 0.604 1206 G N 0.749 109.552 108.800 0.006 0.000 2.562 1206 G HA2 0.406 4.363 3.960 -0.005 0.000 0.275 1206 G HA3 0.406 4.363 3.960 -0.005 0.000 0.275 1206 G C 0.540 175.483 174.900 0.072 0.000 1.196 1206 G CA -0.428 44.691 45.100 0.032 0.000 0.908 1206 G HN 0.770 nan 8.290 nan 0.000 0.524 1207 L N -0.238 121.039 121.223 0.090 0.000 2.131 1207 L HA 0.200 4.536 4.340 -0.005 0.000 0.206 1207 L C 0.876 177.845 176.870 0.165 0.000 1.087 1207 L CA 0.798 55.730 54.840 0.152 0.000 0.767 1207 L CB -0.450 41.668 42.059 0.098 0.000 0.917 1207 L HN 0.396 nan 8.230 nan 0.000 0.441 1208 N N 0.890 119.647 118.700 0.095 0.000 2.489 1208 N HA 0.335 5.072 4.740 -0.005 0.000 0.284 1208 N C -2.586 172.964 175.510 0.067 0.000 1.158 1208 N CA -1.621 51.469 53.050 0.068 0.000 0.965 1208 N CB 0.307 38.813 38.487 0.032 0.000 1.195 1208 N HN 0.060 nan 8.380 nan 0.000 0.506 1209 P HA 0.011 nan 4.420 nan 0.000 0.269 1209 P C -0.497 176.833 177.300 0.050 0.000 1.209 1209 P CA 0.618 63.712 63.100 -0.010 0.000 0.776 1209 P CB 0.293 31.895 31.700 -0.164 0.000 0.876 1210 H N 0.969 120.060 119.070 0.034 0.000 3.047 1210 H HA -0.214 4.340 4.556 -0.005 0.000 0.263 1210 H C 0.776 176.117 175.328 0.021 0.000 1.168 1210 H CA 0.005 56.068 56.048 0.026 0.000 1.152 1210 H CB -2.051 27.731 29.762 0.032 0.000 1.278 1210 H HN 0.715 nan 8.280 nan 0.000 0.339 1211 A N -1.001 121.898 122.820 0.132 0.000 2.822 1211 A HA -0.135 4.181 4.320 -0.005 0.000 0.287 1211 A C 1.950 179.574 177.584 0.067 0.000 1.479 1211 A CA 1.985 54.066 52.037 0.074 0.000 0.779 1211 A CB -1.923 17.102 19.000 0.043 0.000 1.022 1211 A HN 1.991 nan 8.150 nan 0.000 0.532 1212 G N -1.589 107.255 108.800 0.074 0.000 2.253 1212 G HA2 -0.142 3.814 3.960 -0.005 0.000 0.251 1212 G HA3 -0.142 3.814 3.960 -0.005 0.000 0.251 1212 G C 0.290 175.238 174.900 0.081 0.000 0.998 1212 G CA 1.104 46.237 45.100 0.054 0.000 0.621 1212 G HN 2.388 nan 8.290 nan 0.000 0.524 1213 E N -0.917 119.357 120.200 0.123 0.000 2.273 1213 E HA -0.039 4.307 4.350 -0.005 0.000 0.177 1213 E C 1.337 178.011 176.600 0.123 0.000 1.511 1213 E CA 1.450 57.947 56.400 0.160 0.000 0.675 1213 E CB -1.352 28.495 29.700 0.246 0.000 1.094 1213 E HN 2.374 nan 8.360 nan 0.000 0.348 1214 G N 0.753 109.575 108.800 0.038 0.000 2.258 1214 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.274 1214 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.274 1214 G C 1.010 175.780 174.900 -0.216 0.000 1.021 1214 G CA 0.923 45.989 45.100 -0.057 0.000 0.798 1214 G HN 1.812 nan 8.290 nan 0.000 0.507 1215 G N -1.839 106.885 108.800 -0.128 0.000 2.176 1215 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.253 1215 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.253 1215 G C 0.851 175.661 174.900 -0.150 0.000 0.979 1215 G CA 1.216 46.229 45.100 -0.146 0.000 0.641 1215 G HN 0.853 nan 8.290 nan 0.000 0.530 1216 H N -0.316 118.766 119.070 0.019 0.000 2.470 1216 H HA 0.206 4.759 4.556 -0.006 0.000 0.289 1216 H C 1.902 177.236 175.328 0.009 0.000 1.033 1216 H CA 1.139 57.197 56.048 0.016 0.000 1.331 1216 H CB 0.192 29.969 29.762 0.025 0.000 1.414 1216 H HN 0.421 nan 8.280 nan 0.000 0.545 1217 L N 0.421 121.709 121.223 0.109 0.000 3.100 1217 L HA 0.401 4.738 4.340 -0.005 0.000 0.259 1217 L C 0.097 176.980 176.870 0.022 0.000 1.316 1217 L CA -0.366 54.503 54.840 0.048 0.000 0.992 1217 L CB 0.855 42.924 42.059 0.017 0.000 1.390 1217 L HN 0.197 nan 8.230 nan 0.000 0.550 1218 G N 0.124 108.934 108.800 0.016 0.000 2.697 1218 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.684 1218 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.684 1218 G C -0.132 174.765 174.900 -0.005 0.000 1.274 1218 G CA -0.880 44.222 45.100 0.004 0.000 0.806 1218 G HN 0.151 nan 8.290 nan 0.000 0.644 1219 R N 0.692 121.186 120.500 -0.009 0.000 2.334 1219 R HA 0.130 4.467 4.340 -0.005 0.000 0.212 1219 R C 1.899 178.193 176.300 -0.010 0.000 0.897 1219 R CA 0.599 56.689 56.100 -0.017 0.000 1.056 1219 R CB 0.256 30.545 30.300 -0.018 0.000 1.046 1219 R HN 0.694 nan 8.270 nan 0.000 0.513 1220 E N 1.335 121.533 120.200 -0.003 0.000 2.130 1220 E HA -0.208 4.139 4.350 -0.005 0.000 0.196 1220 E C 1.508 178.110 176.600 0.003 0.000 0.998 1220 E CA 1.475 57.876 56.400 0.002 0.000 0.806 1220 E CB 0.038 29.743 29.700 0.009 0.000 0.738 1220 E HN 0.233 nan 8.360 nan 0.000 0.459 1221 E N 0.233 120.436 120.200 0.004 0.000 2.051 1221 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 1221 E C 2.019 178.615 176.600 -0.006 0.000 0.991 1221 E CA 0.869 57.271 56.400 0.003 0.000 0.799 1221 E CB -0.155 29.548 29.700 0.006 0.000 0.748 1221 E HN 0.275 nan 8.360 nan 0.000 0.449 1222 I N 0.823 121.386 120.570 -0.013 0.000 2.179 1222 I HA -0.267 3.899 4.170 -0.005 0.000 0.242 1222 I C 1.937 178.045 176.117 -0.015 0.000 1.088 1222 I CA 1.431 62.720 61.300 -0.018 0.000 1.357 1222 I CB -0.230 37.752 38.000 -0.030 0.000 1.051 1222 I HN 0.141 nan 8.210 nan 0.000 0.409 1223 E N -0.350 119.843 120.200 -0.013 0.000 2.230 1223 E HA -0.060 4.287 4.350 -0.005 0.000 0.192 1223 E C 1.833 178.428 176.600 -0.007 0.000 0.987 1223 E CA 0.859 57.252 56.400 -0.011 0.000 0.841 1223 E CB 0.391 30.085 29.700 -0.010 0.000 0.783 1223 E HN 0.340 nan 8.360 nan 0.000 0.481 1224 V N 0.246 120.157 119.914 -0.005 0.000 3.134 1224 V HA -0.009 4.108 4.120 -0.005 0.000 0.222 1224 V C 1.991 178.084 176.094 -0.002 0.000 1.247 1224 V CA 0.046 62.345 62.300 -0.002 0.000 1.281 1224 V CB -0.188 31.636 31.823 0.001 0.000 1.169 1224 V HN 0.091 nan 8.190 nan 0.000 0.512 1225 I N 0.715 121.286 120.570 0.001 0.000 2.099 1225 I HA -0.252 3.915 4.170 -0.005 0.000 0.239 1225 I C 2.552 178.666 176.117 -0.005 0.000 1.066 1225 I CA 2.032 63.333 61.300 0.001 0.000 1.324 1225 I CB -0.446 37.558 38.000 0.006 0.000 1.037 1225 I HN 0.389 nan 8.210 nan 0.000 0.401 1226 E N 0.686 120.882 120.200 -0.006 0.000 2.049 1226 E HA -0.225 4.121 4.350 -0.005 0.000 0.198 1226 E C -0.338 176.256 176.600 -0.010 0.000 1.007 1226 E CA 1.704 58.098 56.400 -0.009 0.000 0.809 1226 E CB -1.160 28.534 29.700 -0.010 0.000 0.749 1226 E HN 0.424 nan 8.360 nan 0.000 0.450 1227 P HA -0.171 nan 4.420 nan 0.000 0.215 1227 P C 1.187 178.480 177.300 -0.011 0.000 1.157 1227 P CA 1.172 64.266 63.100 -0.010 0.000 0.874 1227 P CB 0.009 31.703 31.700 -0.009 0.000 0.790 1228 C N -1.260 118.034 119.300 -0.009 0.000 2.413 1228 C HA -0.120 4.337 4.460 -0.005 0.000 0.277 1228 C C 2.732 177.713 174.990 -0.014 0.000 1.228 1228 C CA 0.813 59.825 59.018 -0.010 0.000 1.731 1228 C CB -1.862 25.873 27.740 -0.007 0.000 2.042 1228 C HN 0.187 nan 8.230 nan 0.000 0.468 1229 L N 0.382 121.597 121.223 -0.013 0.000 2.083 1229 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 1229 L C 2.619 179.478 176.870 -0.018 0.000 1.083 1229 L CA 1.673 56.503 54.840 -0.016 0.000 0.752 1229 L CB -0.894 41.156 42.059 -0.015 0.000 0.899 1229 L HN 0.492 nan 8.230 nan 0.000 0.433 1230 E N 0.266 120.457 120.200 -0.016 0.000 2.077 1230 E HA -0.262 4.085 4.350 -0.005 0.000 0.193 1230 E C 2.446 179.035 176.600 -0.019 0.000 0.989 1230 E CA 0.852 57.242 56.400 -0.016 0.000 0.800 1230 E CB 0.041 29.732 29.700 -0.014 0.000 0.746 1230 E HN 0.189 nan 8.360 nan 0.000 0.452 1231 R N 0.932 121.420 120.500 -0.018 0.000 2.080 1231 R HA -0.160 4.177 4.340 -0.005 0.000 0.236 1231 R C 2.343 178.626 176.300 -0.028 0.000 1.137 1231 R CA 1.470 57.558 56.100 -0.020 0.000 0.943 1231 R CB -0.833 29.456 30.300 -0.018 0.000 0.846 1231 R HN 0.312 nan 8.270 nan 0.000 0.431 1232 L N 0.162 121.365 121.223 -0.033 0.000 2.141 1232 L HA -0.075 4.262 4.340 -0.005 0.000 0.209 1232 L C 2.839 179.676 176.870 -0.055 0.000 1.094 1232 L CA 1.125 55.935 54.840 -0.050 0.000 0.763 1232 L CB -0.359 41.668 42.059 -0.053 0.000 0.908 1232 L HN 0.175 nan 8.230 nan 0.000 0.437 1233 R N -0.013 120.464 120.500 -0.038 0.000 2.120 1233 R HA -0.099 4.238 4.340 -0.005 0.000 0.234 1233 R C 2.218 178.501 176.300 -0.029 0.000 1.123 1233 R CA 1.180 57.262 56.100 -0.031 0.000 0.975 1233 R CB -0.531 29.757 30.300 -0.020 0.000 0.866 1233 R HN 0.403 nan 8.270 nan 0.000 0.446 1234 G N 0.439 109.222 108.800 -0.027 0.000 2.625 1234 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.214 1234 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.214 1234 G C 0.726 175.610 174.900 -0.026 0.000 1.132 1234 G CA 0.231 45.318 45.100 -0.023 0.000 0.782 1234 G HN 0.369 nan 8.290 nan 0.000 0.538 1235 E N -0.674 119.503 120.200 -0.038 0.000 2.501 1235 E HA 0.321 4.667 4.350 -0.005 0.000 0.200 1235 E C 1.555 178.124 176.600 -0.052 0.000 1.016 1235 E CA 0.138 56.512 56.400 -0.044 0.000 0.921 1235 E CB 0.459 30.126 29.700 -0.056 0.000 1.034 1235 E HN 0.313 nan 8.360 nan 0.000 0.468 1236 G N 1.223 109.999 108.800 -0.040 0.000 2.195 1236 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.246 1236 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.246 1236 G C 0.042 174.923 174.900 -0.032 0.000 0.984 1236 G CA -0.318 44.772 45.100 -0.017 0.000 0.633 1236 G HN 0.125 nan 8.290 nan 0.000 0.525 1237 L N 1.784 122.932 121.223 -0.125 0.000 2.361 1237 L HA 0.437 4.773 4.340 -0.005 0.000 0.278 1237 L C 0.443 177.310 176.870 -0.005 0.000 1.113 1237 L CA -0.200 54.533 54.840 -0.178 0.000 0.849 1237 L CB 1.320 43.198 42.059 -0.302 0.000 1.155 1237 L HN 0.171 nan 8.230 nan 0.000 0.452 1238 D N 4.490 124.949 120.400 0.099 0.000 2.551 1238 D HA 0.186 4.823 4.640 -0.005 0.000 0.223 1238 D C -0.682 175.656 176.300 0.063 0.000 1.144 1238 D CA 0.092 54.139 54.000 0.078 0.000 1.025 1238 D CB -0.244 40.616 40.800 0.101 0.000 1.085 1238 D HN 0.293 nan 8.370 nan 0.000 0.506 1239 L N 3.180 124.421 121.223 0.029 0.000 2.282 1239 L HA 0.455 4.792 4.340 -0.005 0.000 0.288 1239 L C -0.271 176.598 176.870 -0.002 0.000 1.033 1239 L CA -1.013 53.835 54.840 0.013 0.000 0.807 1239 L CB 1.489 43.549 42.059 0.002 0.000 1.209 1239 L HN 0.087 nan 8.230 nan 0.000 0.423 1240 I N 2.843 123.406 120.570 -0.012 0.000 2.378 1240 I HA 0.867 5.034 4.170 -0.005 0.000 0.291 1240 I C 0.591 176.685 176.117 -0.038 0.000 0.992 1240 I CA -0.054 61.233 61.300 -0.020 0.000 1.154 1240 I CB 1.517 39.507 38.000 -0.017 0.000 1.315 1240 I HN 0.723 nan 8.210 nan 0.000 0.448 1241 G N 6.433 115.212 108.800 -0.034 0.000 2.325 1241 G HA2 0.119 4.076 3.960 -0.005 0.000 0.285 1241 G HA3 0.119 4.076 3.960 -0.005 0.000 0.285 1241 G C -3.209 171.675 174.900 -0.027 0.000 1.303 1241 G CA -0.994 44.082 45.100 -0.040 0.000 0.970 1241 G HN 0.461 nan 8.290 nan 0.000 0.490 1242 P HA 0.545 nan 4.420 nan 0.000 0.271 1242 P C -0.516 176.764 177.300 -0.034 0.000 1.216 1242 P CA 0.025 63.109 63.100 -0.027 0.000 0.776 1242 P CB 1.179 32.873 31.700 -0.010 0.000 0.881 1243 L N 3.769 124.959 121.223 -0.055 0.000 2.333 1243 L HA 0.477 4.814 4.340 -0.005 0.000 0.263 1243 L C -2.409 174.430 176.870 -0.053 0.000 1.014 1243 L CA -2.939 51.859 54.840 -0.069 0.000 0.820 1243 L CB 2.325 44.308 42.059 -0.127 0.000 1.352 1243 L HN 0.133 nan 8.230 nan 0.000 0.421 1244 P HA -0.006 nan 4.420 nan 0.000 0.264 1244 P C 0.094 177.392 177.300 -0.002 0.000 1.193 1244 P CA 0.166 63.276 63.100 0.018 0.000 0.763 1244 P CB 0.944 32.661 31.700 0.029 0.000 0.810 1245 A N 4.799 127.646 122.820 0.044 0.000 1.892 1245 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 1245 A C 1.617 179.298 177.584 0.162 0.000 1.188 1245 A CA 2.163 54.256 52.037 0.093 0.000 0.631 1245 A CB -1.161 17.917 19.000 0.130 0.000 0.822 1245 A HN 0.639 nan 8.150 nan 0.000 0.447 1246 D N -1.782 118.693 120.400 0.125 0.000 2.352 1246 D HA -0.007 4.629 4.640 -0.005 0.000 0.232 1246 D C 1.124 177.468 176.300 0.073 0.000 1.055 1246 D CA 1.299 55.370 54.000 0.118 0.000 0.891 1246 D CB -0.410 40.444 40.800 0.091 0.000 0.897 1246 D HN 0.325 nan 8.370 nan 0.000 0.529 1247 T N -0.028 114.530 114.554 0.006 0.000 3.056 1247 T HA 0.192 4.539 4.350 -0.005 0.000 0.241 1247 T C 1.986 176.561 174.700 -0.207 0.000 1.006 1247 T CA -0.185 61.869 62.100 -0.078 0.000 1.115 1247 T CB 0.237 69.019 68.868 -0.143 0.000 0.939 1247 T HN 0.045 nan 8.240 nan 0.000 0.462 1248 L N 0.228 121.300 121.223 -0.251 0.000 2.083 1248 L HA 0.078 4.415 4.340 -0.005 0.000 0.209 1248 L C 1.212 177.929 176.870 -0.255 0.000 1.083 1248 L CA 1.351 55.974 54.840 -0.361 0.000 0.752 1248 L CB -0.458 41.336 42.059 -0.442 0.000 0.899 1248 L HN 0.247 nan 8.230 nan 0.000 0.433 1249 F N 0.437 120.369 119.950 -0.030 0.000 2.740 1249 F HA 0.008 4.532 4.527 -0.004 0.000 0.294 1249 F C 1.085 176.901 175.800 0.027 0.000 1.225 1249 F CA -0.370 57.627 58.000 -0.005 0.000 1.426 1249 F CB -0.395 38.587 39.000 -0.030 0.000 1.021 1249 F HN 0.036 nan 8.300 nan 0.000 0.508 1250 T N -3.741 110.937 114.554 0.206 0.000 2.859 1250 T HA 0.291 4.638 4.350 -0.005 0.000 0.281 1250 T C -1.854 172.922 174.700 0.127 0.000 1.005 1250 T CA -2.426 59.779 62.100 0.175 0.000 1.025 1250 T CB 2.001 70.994 68.868 0.208 0.000 0.977 1250 T HN -0.220 nan 8.240 nan 0.000 0.458 1251 P HA -0.232 nan 4.420 nan 0.000 0.217 1251 P C 1.600 178.864 177.300 -0.060 0.000 1.158 1251 P CA 1.304 64.409 63.100 0.009 0.000 0.887 1251 P CB 0.105 31.806 31.700 0.002 0.000 0.792 1252 K N -1.012 119.333 120.400 -0.091 0.000 2.089 1252 K HA -0.270 4.047 4.320 -0.005 0.000 0.210 1252 K C 1.766 178.193 176.600 -0.288 0.000 1.048 1252 K CA 2.022 58.177 56.287 -0.219 0.000 0.926 1252 K CB -0.423 31.887 32.500 -0.317 0.000 0.714 1252 K HN 0.288 nan 8.250 nan 0.000 0.448 1253 H N -0.290 118.767 119.070 -0.022 0.000 2.431 1253 H HA 0.099 4.652 4.556 -0.006 0.000 0.295 1253 H C 1.962 177.253 175.328 -0.063 0.000 1.038 1253 H CA 1.002 57.043 56.048 -0.012 0.000 1.360 1253 H CB 0.055 29.799 29.762 -0.031 0.000 1.433 1253 H HN 0.052 nan 8.280 nan 0.000 0.536 1254 L N 0.709 121.952 121.223 0.034 0.000 2.127 1254 L HA -0.177 4.160 4.340 -0.005 0.000 0.211 1254 L C 1.817 178.637 176.870 -0.084 0.000 1.089 1254 L CA 1.325 56.153 54.840 -0.019 0.000 0.757 1254 L CB -0.315 41.755 42.059 0.018 0.000 0.899 1254 L HN 0.403 nan 8.230 nan 0.000 0.434 1255 E N -0.803 119.275 120.200 -0.203 0.000 2.333 1255 E HA -0.170 4.176 4.350 -0.005 0.000 0.198 1255 E C 0.888 177.250 176.600 -0.395 0.000 1.007 1255 E CA 0.698 56.891 56.400 -0.346 0.000 0.845 1255 E CB 0.071 29.451 29.700 -0.533 0.000 0.766 1255 E HN 0.580 nan 8.360 nan 0.000 0.507 1256 H N -1.258 117.810 119.070 -0.002 0.000 2.512 1256 H HA 0.196 4.751 4.556 -0.003 0.000 0.276 1256 H C 0.173 175.500 175.328 -0.001 0.000 1.126 1256 H CA -0.241 55.807 56.048 -0.001 0.000 1.060 1256 H CB -0.382 29.378 29.762 -0.003 0.000 1.646 1256 H HN 0.169 nan 8.280 nan 0.000 0.571 1257 C N -1.219 118.116 119.300 0.059 0.000 2.779 1257 C HA 0.486 4.943 4.460 -0.005 0.000 0.314 1257 C C 0.990 175.976 174.990 -0.007 0.000 1.231 1257 C CA -0.729 58.304 59.018 0.024 0.000 1.652 1257 C CB 2.742 30.477 27.740 -0.008 0.000 2.198 1257 C HN 0.216 nan 8.230 nan 0.000 0.483 1258 D N 0.861 121.248 120.400 -0.022 0.000 2.327 1258 D HA 0.362 4.998 4.640 -0.005 0.000 0.205 1258 D C 0.695 176.939 176.300 -0.093 0.000 0.989 1258 D CA 1.379 55.347 54.000 -0.053 0.000 0.873 1258 D CB 0.982 41.749 40.800 -0.054 0.000 0.955 1258 D HN 1.044 nan 8.370 nan 0.000 0.515 1259 A N -0.060 122.710 122.820 -0.083 0.000 2.590 1259 A HA 0.473 4.789 4.320 -0.005 0.000 0.294 1259 A C -1.453 176.073 177.584 -0.097 0.000 1.046 1259 A CA -0.597 51.380 52.037 -0.099 0.000 0.684 1259 A CB 1.132 20.056 19.000 -0.125 0.000 1.279 1259 A HN -0.118 nan 8.150 nan 0.000 0.415 1260 V N 1.271 121.121 119.914 -0.107 0.000 2.483 1260 V HA 0.623 4.740 4.120 -0.005 0.000 0.295 1260 V C -0.718 175.316 176.094 -0.100 0.000 1.035 1260 V CA -0.510 61.694 62.300 -0.161 0.000 0.896 1260 V CB 1.493 33.136 31.823 -0.299 0.000 0.986 1260 V HN 0.903 nan 8.190 nan 0.000 0.447 1261 L N 5.179 126.343 121.223 -0.100 0.000 2.295 1261 L HA 0.844 5.180 4.340 -0.005 0.000 0.281 1261 L C 0.249 177.084 176.870 -0.059 0.000 1.018 1261 L CA 0.075 54.879 54.840 -0.060 0.000 0.841 1261 L CB 0.604 42.637 42.059 -0.043 0.000 1.218 1261 L HN 0.760 nan 8.230 nan 0.000 0.424 1265 H N 0.978 120.120 119.070 0.121 0.000 2.268 1265 H HA -0.185 4.368 4.556 -0.005 0.000 0.288 1265 H C 0.413 175.734 175.328 -0.012 0.000 1.088 1265 H CA 3.038 59.108 56.048 0.037 0.000 1.182 1265 H CB -0.052 29.752 29.762 0.071 0.000 1.348 1265 H HN 0.891 nan 8.280 nan 0.000 0.499 1266 D N 0.080 120.677 120.400 0.329 0.000 2.363 1266 D HA -0.066 4.571 4.640 -0.005 0.000 0.226 1266 D C 2.154 178.422 176.300 -0.055 0.000 1.020 1266 D CA 0.356 54.463 54.000 0.179 0.000 0.892 1266 D CB -0.220 40.729 40.800 0.248 0.000 0.900 1266 D HN 0.568 nan 8.370 nan 0.000 0.531 1267 Q N -0.466 119.124 119.800 -0.350 0.000 2.269 1267 Q HA 0.019 4.356 4.340 -0.005 0.000 0.201 1267 Q C 1.623 177.462 176.000 -0.268 0.000 0.946 1267 Q CA 1.091 56.608 55.803 -0.476 0.000 0.877 1267 Q CB 0.305 28.390 28.738 -1.088 0.000 0.963 1267 Q HN 0.267 nan 8.270 nan 0.000 0.472 1268 G N -0.423 108.231 108.800 -0.243 0.000 2.728 1268 G HA2 0.068 4.025 3.960 -0.005 0.000 0.203 1268 G HA3 0.068 4.025 3.960 -0.005 0.000 0.203 1268 G C 1.226 175.946 174.900 -0.300 0.000 1.073 1268 G CA -0.211 44.779 45.100 -0.182 0.000 0.778 1268 G HN 0.180 nan 8.290 nan 0.000 0.553 1269 L N 0.693 121.748 121.223 -0.279 0.000 2.156 1269 L HA 0.025 4.362 4.340 -0.005 0.000 0.208 1269 L C -0.285 176.458 176.870 -0.211 0.000 1.095 1269 L CA 0.830 55.514 54.840 -0.259 0.000 0.770 1269 L CB -1.179 40.659 42.059 -0.369 0.000 0.914 1269 L HN 0.112 nan 8.230 nan 0.000 0.439 1270 P HA -0.139 nan 4.420 nan 0.000 0.215 1270 P C 2.043 179.248 177.300 -0.158 0.000 1.153 1270 P CA 1.182 64.189 63.100 -0.155 0.000 0.853 1270 P CB 0.110 31.721 31.700 -0.149 0.000 0.788 1271 V N -0.641 119.077 119.914 -0.326 0.000 2.358 1271 V HA -0.204 3.913 4.120 -0.005 0.000 0.246 1271 V C 2.397 178.429 176.094 -0.103 0.000 1.047 1271 V CA 1.420 63.549 62.300 -0.285 0.000 1.035 1271 V CB -1.129 30.297 31.823 -0.662 0.000 0.658 1271 V HN 0.062 nan 8.190 nan 0.000 0.452 1272 L N -0.245 120.895 121.223 -0.138 0.000 2.017 1272 L HA -0.163 4.173 4.340 -0.005 0.000 0.208 1272 L C 2.629 179.507 176.870 0.013 0.000 1.073 1272 L CA 1.784 56.606 54.840 -0.029 0.000 0.745 1272 L CB -0.359 41.676 42.059 -0.040 0.000 0.894 1272 L HN 0.157 nan 8.230 nan 0.000 0.432 1273 K N -0.936 119.453 120.400 -0.019 0.000 2.148 1273 K HA -0.205 4.111 4.320 -0.005 0.000 0.204 1273 K C 1.998 178.642 176.600 0.073 0.000 1.050 1273 K CA 1.493 57.778 56.287 -0.003 0.000 0.942 1273 K CB -0.694 31.719 32.500 -0.144 0.000 0.724 1273 K HN 0.404 nan 8.250 nan 0.000 0.446 1274 Y N 2.227 122.507 120.300 -0.033 0.000 2.145 1274 Y HA -0.227 4.320 4.550 -0.005 0.000 0.286 1274 Y C 2.524 178.443 175.900 0.031 0.000 1.145 1274 Y CA 1.929 60.029 58.100 -0.001 0.000 1.148 1274 Y CB 0.014 38.452 38.460 -0.036 0.000 0.981 1274 Y HN -0.003 nan 8.280 nan 0.000 0.507 1275 K N -0.886 119.593 120.400 0.132 0.000 2.062 1275 K HA -0.006 4.311 4.320 -0.005 0.000 0.205 1275 K C 1.090 177.704 176.600 0.024 0.000 1.051 1275 K CA 1.432 57.763 56.287 0.072 0.000 0.941 1275 K CB -0.393 32.171 32.500 0.106 0.000 0.719 1275 K HN 0.362 nan 8.250 nan 0.000 0.440 1276 G N 0.392 109.227 108.800 0.057 0.000 4.683 1276 G HA2 0.135 4.092 3.960 -0.005 0.000 0.273 1276 G HA3 0.135 4.092 3.960 -0.005 0.000 0.273 1276 G C -0.726 174.257 174.900 0.138 0.000 1.065 1276 G CA -0.620 44.518 45.100 0.064 0.000 0.837 1276 G HN 0.263 nan 8.290 nan 0.000 0.526 1277 F N 1.475 121.404 119.950 -0.036 0.000 2.578 1277 F HA 0.364 4.888 4.527 -0.006 0.000 0.376 1277 F C 1.357 177.150 175.800 -0.012 0.000 1.085 1277 F CA 1.348 59.339 58.000 -0.015 0.000 1.260 1277 F CB 0.796 39.781 39.000 -0.024 0.000 1.095 1277 F HN 0.352 nan 8.300 nan 0.000 0.573 1278 G N 3.512 112.256 108.800 -0.094 0.000 2.176 1278 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.232 1278 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.232 1278 G C 0.041 174.902 174.900 -0.065 0.000 0.986 1278 G CA -0.101 44.847 45.100 -0.253 0.000 0.643 1278 G HN 1.655 nan 8.290 nan 0.000 0.522 1279 A N -1.295 121.535 122.820 0.017 0.000 2.639 1279 A HA 0.852 5.169 4.320 -0.005 0.000 0.221 1279 A C 0.306 177.918 177.584 0.046 0.000 0.879 1279 A CA 1.047 53.095 52.037 0.019 0.000 1.189 1279 A CB -0.091 18.910 19.000 0.001 0.000 1.231 1279 A HN 2.098 nan 8.150 nan 0.000 0.457 1280 A N 0.170 123.040 122.820 0.083 0.000 2.287 1280 A HA 0.696 5.013 4.320 -0.005 0.000 0.317 1280 A C -0.396 177.223 177.584 0.058 0.000 1.220 1280 A CA -0.421 51.663 52.037 0.079 0.000 0.835 1280 A CB 1.084 20.154 19.000 0.117 0.000 1.180 1280 A HN 1.303 nan 8.150 nan 0.000 0.500 1281 V N 3.253 123.186 119.914 0.032 0.000 2.532 1281 V HA 0.498 4.615 4.120 -0.005 0.000 0.295 1281 V C -0.470 175.631 176.094 0.012 0.000 1.041 1281 V CA -0.890 61.418 62.300 0.014 0.000 0.926 1281 V CB 1.679 33.508 31.823 0.009 0.000 0.992 1281 V HN 0.911 nan 8.190 nan 0.000 0.457 1282 N N 5.035 123.735 118.700 -0.001 0.000 2.437 1282 N HA 0.390 5.126 4.740 -0.005 0.000 0.259 1282 N C -1.172 174.342 175.510 0.006 0.000 0.983 1282 N CA -0.165 52.885 53.050 0.001 0.000 0.937 1282 N CB 1.492 39.979 38.487 -0.000 0.000 1.122 1282 N HN 0.474 nan 8.380 nan 0.000 0.499 1283 V N 2.987 122.916 119.914 0.026 0.000 2.384 1283 V HA 0.347 4.464 4.120 -0.005 0.000 0.287 1283 V C 0.219 176.340 176.094 0.045 0.000 1.020 1283 V CA -0.717 61.617 62.300 0.057 0.000 0.850 1283 V CB 1.457 33.362 31.823 0.136 0.000 0.987 1283 V HN 0.591 nan 8.190 nan 0.000 0.436 1284 T N 7.115 121.692 114.554 0.039 0.000 2.747 1284 T HA 0.507 4.854 4.350 -0.005 0.000 0.301 1284 T C 0.009 174.738 174.700 0.049 0.000 0.952 1284 T CA -0.113 62.007 62.100 0.034 0.000 0.983 1284 T CB -0.082 68.802 68.868 0.026 0.000 0.930 1284 T HN 0.337 nan 8.240 nan 0.000 0.494 1285 L N 1.876 123.130 121.223 0.051 0.000 2.421 1285 L HA 0.615 4.952 4.340 -0.005 0.000 0.263 1285 L C 1.593 178.488 176.870 0.042 0.000 1.122 1285 L CA -0.408 54.469 54.840 0.063 0.000 0.804 1285 L CB 0.614 42.713 42.059 0.066 0.000 1.150 1285 L HN 0.849 nan 8.230 nan 0.000 0.457 1286 G N 1.433 110.259 108.800 0.043 0.000 2.217 1286 G HA2 -0.236 3.720 3.960 -0.005 0.000 0.246 1286 G HA3 -0.236 3.720 3.960 -0.005 0.000 0.246 1286 G C 0.083 174.997 174.900 0.023 0.000 0.990 1286 G CA -0.315 44.804 45.100 0.032 0.000 0.627 1286 G HN 0.365 nan 8.290 nan 0.000 0.522 1287 L N 1.627 122.863 121.223 0.022 0.000 2.453 1287 L HA 0.344 4.681 4.340 -0.005 0.000 0.261 1287 L C -0.389 176.487 176.870 0.011 0.000 1.179 1287 L CA -1.384 53.463 54.840 0.013 0.000 0.813 1287 L CB 0.718 42.785 42.059 0.013 0.000 1.110 1287 L HN -0.030 nan 8.230 nan 0.000 0.466 1288 P HA 0.050 nan 4.420 nan 0.000 0.245 1288 P C -0.264 177.033 177.300 -0.006 0.000 1.212 1288 P CA 0.750 63.850 63.100 0.000 0.000 0.774 1288 P CB 0.014 31.714 31.700 0.000 0.000 0.999 1289 I N -4.293 116.278 120.570 0.001 0.000 3.145 1289 I HA 0.507 4.674 4.170 -0.005 0.000 0.313 1289 I C -0.635 175.490 176.117 0.015 0.000 1.122 1289 I CA -2.062 59.240 61.300 0.003 0.000 0.987 1289 I CB 2.145 40.152 38.000 0.012 0.000 1.236 1289 I HN -0.411 nan 8.210 nan 0.000 0.453 1290 I N 3.160 123.743 120.570 0.021 0.000 2.331 1290 I HA 0.475 4.642 4.170 -0.005 0.000 0.292 1290 I C -0.206 175.940 176.117 0.049 0.000 0.998 1290 I CA -0.397 60.923 61.300 0.033 0.000 1.267 1290 I CB 1.012 39.039 38.000 0.045 0.000 1.386 1290 I HN 0.538 nan 8.210 nan 0.000 0.476 1291 R N 5.208 125.729 120.500 0.037 0.000 2.564 1291 R HA 0.536 4.873 4.340 -0.005 0.000 0.284 1291 R C -1.257 175.046 176.300 0.004 0.000 1.031 1291 R CA -0.318 55.796 56.100 0.023 0.000 0.904 1291 R CB 2.153 32.465 30.300 0.019 0.000 1.199 1291 R HN 0.809 nan 8.270 nan 0.000 0.443 1292 T N -0.708 113.833 114.554 -0.022 0.000 2.907 1292 T HA 0.740 5.087 4.350 -0.005 0.000 0.290 1292 T C -0.518 174.136 174.700 -0.077 0.000 1.066 1292 T CA -0.744 61.333 62.100 -0.038 0.000 1.012 1292 T CB 1.925 70.762 68.868 -0.052 0.000 1.184 1292 T HN 0.488 nan 8.240 nan 0.000 0.522 1293 S N -0.602 115.051 115.700 -0.077 0.000 2.615 1293 S HA 0.597 5.064 4.470 -0.005 0.000 0.268 1293 S C -0.884 173.663 174.600 -0.089 0.000 1.146 1293 S CA -0.274 57.861 58.200 -0.107 0.000 0.818 1293 S CB 0.965 64.074 63.200 -0.153 0.000 1.111 1293 S HN 1.621 nan 8.310 nan 0.000 0.465 1294 V N 0.521 120.357 119.914 -0.130 0.000 3.134 1294 V HA 0.707 4.824 4.120 -0.005 0.000 0.313 1294 V C 0.218 176.221 176.094 -0.152 0.000 1.069 1294 V CA 0.059 62.258 62.300 -0.169 0.000 1.048 1294 V CB 1.430 33.010 31.823 -0.406 0.000 1.119 1294 V HN 0.944 nan 8.190 nan 0.000 0.461 1295 D N -0.751 119.599 120.400 -0.083 0.000 2.469 1295 D HA 0.185 4.822 4.640 -0.005 0.000 0.215 1295 D C 0.343 176.686 176.300 0.072 0.000 1.154 1295 D CA -0.026 53.980 54.000 0.010 0.000 0.832 1295 D CB -0.197 40.639 40.800 0.059 0.000 1.008 1295 D HN 0.980 nan 8.370 nan 0.000 0.506 1296 H N -2.181 116.980 119.070 0.152 0.000 2.499 1296 H HA 0.718 5.271 4.556 -0.005 0.000 0.352 1296 H C 0.972 176.372 175.328 0.121 0.000 1.237 1296 H CA -0.716 55.431 56.048 0.165 0.000 1.343 1296 H CB 0.417 30.308 29.762 0.214 0.000 1.578 1296 H HN -0.113 nan 8.280 nan 0.000 0.577 1297 G N -1.249 107.763 108.800 0.353 0.000 2.525 1297 G HA2 0.257 4.213 3.960 -0.005 0.000 0.287 1297 G HA3 0.257 4.213 3.960 -0.005 0.000 0.287 1297 G C 0.798 175.877 174.900 0.297 0.000 1.350 1297 G CA -0.249 44.995 45.100 0.240 0.000 1.039 1297 G HN 0.927 nan 8.290 nan 0.000 0.513 1298 T N -2.827 111.846 114.554 0.198 0.000 3.085 1298 T HA 0.277 4.624 4.350 -0.005 0.000 0.263 1298 T C 1.596 176.376 174.700 0.134 0.000 1.127 1298 T CA 1.189 63.395 62.100 0.177 0.000 1.103 1298 T CB -0.335 68.634 68.868 0.167 0.000 0.921 1298 T HN 2.009 nan 8.240 nan 0.000 0.510 1299 A N 1.062 123.954 122.820 0.120 0.000 2.364 1299 A HA -0.161 4.155 4.320 -0.005 0.000 0.288 1299 A C 1.386 179.001 177.584 0.052 0.000 1.433 1299 A CA 0.878 52.957 52.037 0.070 0.000 0.757 1299 A CB -2.517 16.500 19.000 0.029 0.000 1.098 1299 A HN 0.676 nan 8.150 nan 0.000 0.380 1300 L N 0.148 121.405 121.223 0.058 0.000 2.051 1300 L HA -0.261 4.076 4.340 -0.005 0.000 0.214 1300 L C 2.536 179.414 176.870 0.014 0.000 1.076 1300 L CA 2.060 56.918 54.840 0.030 0.000 0.758 1300 L CB -0.521 41.547 42.059 0.015 0.000 0.890 1300 L HN 0.900 nan 8.230 nan 0.000 0.433 1301 D N -0.154 120.255 120.400 0.016 0.000 2.371 1301 D HA -0.147 4.490 4.640 -0.005 0.000 0.221 1301 D C 1.771 178.073 176.300 0.003 0.000 0.986 1301 D CA 0.843 54.847 54.000 0.007 0.000 0.899 1301 D CB -0.002 40.804 40.800 0.010 0.000 0.902 1301 D HN 0.414 nan 8.370 nan 0.000 0.530 1302 L N 0.039 121.265 121.223 0.004 0.000 2.664 1302 L HA 0.305 4.642 4.340 -0.005 0.000 0.233 1302 L C 1.089 177.957 176.870 -0.002 0.000 1.113 1302 L CA -0.349 54.489 54.840 -0.004 0.000 0.896 1302 L CB 0.186 42.237 42.059 -0.013 0.000 1.163 1302 L HN -0.075 nan 8.230 nan 0.000 0.497 1303 A N 0.439 123.261 122.820 0.004 0.000 2.524 1303 A HA 0.386 4.703 4.320 -0.005 0.000 0.250 1303 A C 1.445 179.029 177.584 -0.000 0.000 1.078 1303 A CA 0.848 52.889 52.037 0.006 0.000 0.761 1303 A CB -0.256 18.749 19.000 0.009 0.000 1.012 1303 A HN 0.590 nan 8.150 nan 0.000 0.500 1304 G N 1.401 110.202 108.800 0.000 0.000 2.179 1304 G HA2 -0.290 3.666 3.960 -0.005 0.000 0.260 1304 G HA3 -0.290 3.666 3.960 -0.005 0.000 0.260 1304 G C 1.191 176.088 174.900 -0.005 0.000 0.977 1304 G CA 1.289 46.388 45.100 -0.003 0.000 0.641 1304 G HN 2.087 nan 8.290 nan 0.000 0.533 1305 S N -0.796 114.900 115.700 -0.007 0.000 2.486 1305 S HA 0.412 4.878 4.470 -0.005 0.000 0.220 1305 S C 2.388 176.980 174.600 -0.012 0.000 1.011 1305 S CA 1.535 59.730 58.200 -0.009 0.000 0.921 1305 S CB 0.223 63.417 63.200 -0.011 0.000 0.785 1305 S HN 2.340 nan 8.310 nan 0.000 0.517 1306 G N 2.087 110.879 108.800 -0.013 0.000 2.184 1306 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.264 1306 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.264 1306 G C 0.346 175.232 174.900 -0.023 0.000 0.975 1306 G CA 0.222 45.313 45.100 -0.015 0.000 0.642 1306 G HN 0.584 nan 8.290 nan 0.000 0.536 1307 R N 0.741 121.225 120.500 -0.026 0.000 4.390 1307 R HA 0.490 4.827 4.340 -0.005 0.000 0.229 1307 R C 0.754 177.024 176.300 -0.049 0.000 1.674 1307 R CA 0.422 56.502 56.100 -0.034 0.000 1.526 1307 R CB -0.364 29.919 30.300 -0.028 0.000 1.418 1307 R HN 0.706 nan 8.270 nan 0.000 0.790 1308 I N -3.510 117.026 120.570 -0.057 0.000 3.074 1308 I HA 0.512 4.678 4.170 -0.005 0.000 0.310 1308 I C -0.995 175.068 176.117 -0.090 0.000 1.153 1308 I CA -1.206 60.043 61.300 -0.086 0.000 0.993 1308 I CB 2.647 40.600 38.000 -0.078 0.000 1.237 1308 I HN -0.135 nan 8.210 nan 0.000 0.443 1309 D N 2.233 122.557 120.400 -0.127 0.000 2.381 1309 D HA 0.257 4.893 4.640 -0.005 0.000 0.235 1309 D C 0.561 176.816 176.300 -0.076 0.000 1.068 1309 D CA -0.270 53.662 54.000 -0.113 0.000 0.832 1309 D CB 1.942 42.644 40.800 -0.164 0.000 1.101 1309 D HN 0.686 nan 8.370 nan 0.000 0.515 1310 S N 1.606 117.284 115.700 -0.037 0.000 2.593 1310 S HA 0.098 4.564 4.470 -0.005 0.000 0.217 1310 S C 1.846 176.447 174.600 0.002 0.000 0.966 1310 S CA 0.212 58.412 58.200 0.000 0.000 0.914 1310 S CB 0.352 63.553 63.200 0.001 0.000 0.776 1310 S HN 0.454 nan 8.310 nan 0.000 0.523 1311 G N 2.211 110.998 108.800 -0.021 0.000 2.476 1311 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.218 1311 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.218 1311 G C 1.588 176.488 174.900 -0.001 0.000 1.164 1311 G CA 1.064 46.151 45.100 -0.022 0.000 0.768 1311 G HN 0.597 nan 8.290 nan 0.000 0.560 1312 S N -0.051 115.666 115.700 0.030 0.000 2.353 1312 S HA -0.129 4.338 4.470 -0.005 0.000 0.222 1312 S C 2.360 176.979 174.600 0.030 0.000 1.035 1312 S CA 1.562 59.798 58.200 0.060 0.000 1.025 1312 S CB -0.388 62.910 63.200 0.164 0.000 0.902 1312 S HN 0.226 nan 8.310 nan 0.000 0.440 1313 L N 1.909 123.161 121.223 0.049 0.000 2.127 1313 L HA -0.064 4.273 4.340 -0.005 0.000 0.211 1313 L C 2.435 179.281 176.870 -0.039 0.000 1.089 1313 L CA 2.239 57.081 54.840 0.003 0.000 0.757 1313 L CB -1.049 41.030 42.059 0.034 0.000 0.899 1313 L HN 0.398 nan 8.230 nan 0.000 0.434 1314 Q N -0.772 119.013 119.800 -0.026 0.000 2.050 1314 Q HA -0.151 4.186 4.340 -0.005 0.000 0.202 1314 Q C 2.084 178.040 176.000 -0.074 0.000 0.980 1314 Q CA 2.527 58.303 55.803 -0.045 0.000 0.840 1314 Q CB -0.570 28.155 28.738 -0.021 0.000 0.898 1314 Q HN 0.401 nan 8.270 nan 0.000 0.424 1315 V N 0.769 120.653 119.914 -0.050 0.000 2.427 1315 V HA -0.219 3.897 4.120 -0.005 0.000 0.248 1315 V C 2.282 178.324 176.094 -0.088 0.000 1.051 1315 V CA 1.602 63.872 62.300 -0.050 0.000 1.048 1315 V CB -1.268 30.547 31.823 -0.015 0.000 0.666 1315 V HN 0.507 nan 8.190 nan 0.000 0.456 1316 A N -0.155 122.608 122.820 -0.094 0.000 1.902 1316 A HA -0.140 4.176 4.320 -0.005 0.000 0.217 1316 A C 2.227 179.663 177.584 -0.247 0.000 1.181 1316 A CA 1.684 53.648 52.037 -0.123 0.000 0.623 1316 A CB -0.472 18.469 19.000 -0.098 0.000 0.818 1316 A HN 0.487 nan 8.150 nan 0.000 0.443 1317 L N -0.656 120.371 121.223 -0.326 0.000 1.994 1317 L HA -0.228 4.109 4.340 -0.005 0.000 0.208 1317 L C 2.660 178.923 176.870 -1.011 0.000 1.071 1317 L CA 1.896 56.328 54.840 -0.680 0.000 0.745 1317 L CB -0.739 40.997 42.059 -0.538 0.000 0.892 1317 L HN 0.485 nan 8.230 nan 0.000 0.431 1318 E N -0.591 119.296 120.200 -0.522 0.000 2.118 1318 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 1318 E C 2.040 178.519 176.600 -0.203 0.000 0.992 1318 E CA 1.779 58.019 56.400 -0.266 0.000 0.804 1318 E CB -0.224 29.437 29.700 -0.065 0.000 0.741 1318 E HN 0.479 nan 8.360 nan 0.000 0.458 1319 T N 0.890 115.333 114.554 -0.185 0.000 2.777 1319 T HA -0.125 4.222 4.350 -0.005 0.000 0.266 1319 T C 2.044 176.654 174.700 -0.150 0.000 1.040 1319 T CA 1.178 63.223 62.100 -0.093 0.000 1.141 1319 T CB -0.210 68.651 68.868 -0.011 0.000 0.868 1319 T HN 0.274 nan 8.240 nan 0.000 0.444 1320 A N 0.519 123.190 122.820 -0.248 0.000 1.902 1320 A HA -0.062 4.255 4.320 -0.005 0.000 0.217 1320 A C 2.043 179.557 177.584 -0.116 0.000 1.181 1320 A CA 1.242 53.174 52.037 -0.176 0.000 0.623 1320 A CB -1.102 17.773 19.000 -0.210 0.000 0.818 1320 A HN 0.675 nan 8.150 nan 0.000 0.443 1321 Y N 0.084 120.155 120.300 -0.383 0.000 2.128 1321 Y HA -0.213 4.334 4.550 -0.006 0.000 0.284 1321 Y C 1.933 177.776 175.900 -0.095 0.000 1.154 1321 Y CA 0.620 58.494 58.100 -0.377 0.000 1.149 1321 Y CB -0.334 37.970 38.460 -0.261 0.000 0.976 1321 Y HN 0.425 nan 8.280 nan 0.000 0.505 1325 A N 0.071 122.918 122.820 0.046 0.000 1.898 1325 A HA -0.000 4.317 4.320 -0.005 0.000 0.216 1325 A C 2.336 179.920 177.584 -0.000 0.000 1.181 1325 A CA 2.561 54.619 52.037 0.035 0.000 0.620 1325 A CB -0.833 18.207 19.000 0.067 0.000 0.819 1325 A HN 1.131 nan 8.150 nan 0.000 0.442 1326 S N -1.689 113.991 115.700 -0.032 0.000 2.399 1326 S HA -0.072 4.395 4.470 -0.005 0.000 0.231 1326 S C 0.193 174.765 174.600 -0.046 0.000 1.022 1326 S CA 1.012 59.181 58.200 -0.051 0.000 0.983 1326 S CB -0.260 62.874 63.200 -0.110 0.000 0.803 1326 S HN 0.510 nan 8.310 nan 0.000 0.480 1327 R N -0.180 120.290 120.500 -0.049 0.000 5.320 1327 R HA -0.096 4.241 4.340 -0.005 0.000 0.376 1327 R C -0.228 176.043 176.300 -0.048 0.000 0.927 1327 R CA 0.376 56.451 56.100 -0.041 0.000 1.370 1327 R CB -2.059 28.224 30.300 -0.030 0.000 2.080 1327 R HN 0.389 nan 8.270 nan 0.000 0.767 1328 C N 0.000 119.274 119.300 -0.043 0.000 2.653 1328 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 1328 C CA 0.000 58.996 59.018 -0.037 0.000 1.963 1328 C CB 0.000 27.718 27.740 -0.037 0.000 2.134 1328 C HN 0.000 nan 8.230 nan 0.000 0.568