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 2iq5_1_B DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYXXXX XXXXXXXXXX MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXXTESHAVK IVVEAARRLL 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.529 174.600 -0.118 0.000 1.055 1004 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 1004 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 1005 D N 1.672 122.004 120.400 -0.113 0.000 2.305 1005 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 1005 D C 0.791 176.965 176.300 -0.210 0.000 0.974 1005 D CA 1.313 55.231 54.000 -0.138 0.000 0.871 1005 D CB 0.730 41.475 40.800 -0.090 0.000 0.947 1005 D HN 0.518 nan 8.370 nan 0.000 0.516 1006 V N -2.854 116.942 119.914 -0.197 0.000 3.046 1006 V HA 0.402 4.522 4.120 -0.000 0.000 0.316 1006 V C 0.744 176.701 176.094 -0.228 0.000 1.104 1006 V CA -0.870 61.295 62.300 -0.225 0.000 1.006 1006 V CB 1.281 33.053 31.823 -0.084 0.000 1.058 1006 V HN -0.228 nan 8.190 nan 0.000 0.440 1007 F N -0.098 119.829 119.950 -0.038 0.000 2.206 1007 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 1007 F C 2.328 177.960 175.800 -0.281 0.000 1.090 1007 F CA 2.106 60.022 58.000 -0.141 0.000 1.323 1007 F CB -0.300 38.636 39.000 -0.106 0.000 1.028 1007 F HN 0.675 nan 8.300 nan 0.000 0.492 1008 H N -2.390 116.737 119.070 0.097 0.000 2.426 1008 H HA 0.170 4.726 4.556 -0.000 0.000 0.286 1008 H C 1.921 177.268 175.328 0.031 0.000 0.990 1008 H CA 0.310 56.397 56.048 0.066 0.000 1.237 1008 H CB -0.096 29.682 29.762 0.027 0.000 1.466 1008 H HN 0.052 nan 8.280 nan 0.000 0.525 1009 L N 0.652 121.917 121.223 0.070 0.000 2.291 1009 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 1009 L C 1.483 178.423 176.870 0.116 0.000 1.120 1009 L CA 1.456 56.353 54.840 0.096 0.000 0.799 1009 L CB -0.759 41.303 42.059 0.006 0.000 0.925 1009 L HN 0.562 nan 8.230 nan 0.000 0.446 1010 G N -0.622 108.137 108.800 -0.069 0.000 2.198 1010 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 1010 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 1010 G C -0.011 174.903 174.900 0.023 0.000 1.042 1010 G CA 0.089 45.111 45.100 -0.131 0.000 0.791 1010 G HN 0.112 nan 8.290 nan 0.000 0.502 1011 L N 0.306 121.531 121.223 0.003 0.000 2.323 1011 L HA 0.869 5.209 4.340 -0.000 0.000 0.265 1011 L C 0.955 177.813 176.870 -0.020 0.000 1.012 1011 L CA -0.157 54.690 54.840 0.010 0.000 0.820 1011 L CB 1.588 43.662 42.059 0.024 0.000 1.334 1011 L HN 0.480 nan 8.230 nan 0.000 0.427 1012 T N -2.268 112.277 114.554 -0.015 0.000 2.942 1012 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 1012 T C 0.869 175.558 174.700 -0.019 0.000 1.044 1012 T CA -0.622 61.463 62.100 -0.025 0.000 1.023 1012 T CB 2.121 70.975 68.868 -0.024 0.000 1.123 1012 T HN 0.500 nan 8.240 nan 0.000 0.512 1013 K N 0.783 121.170 120.400 -0.022 0.000 2.032 1013 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 1013 K C 2.237 178.829 176.600 -0.014 0.000 1.048 1013 K CA 1.668 57.944 56.287 -0.017 0.000 0.927 1013 K CB -0.378 32.111 32.500 -0.019 0.000 0.712 1013 K HN 0.669 nan 8.250 nan 0.000 0.441 1014 N N 0.732 119.423 118.700 -0.015 0.000 2.137 1014 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 1014 N C 0.847 176.351 175.510 -0.010 0.000 1.017 1014 N CA 1.731 54.773 53.050 -0.012 0.000 0.859 1014 N CB -0.251 38.228 38.487 -0.013 0.000 1.002 1014 N HN 0.269 nan 8.380 nan 0.000 0.428 1015 D N 0.603 120.997 120.400 -0.009 0.000 2.190 1015 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 1015 D C 1.781 178.081 176.300 -0.001 0.000 0.992 1015 D CA 0.655 54.652 54.000 -0.005 0.000 0.854 1015 D CB -0.075 40.725 40.800 -0.001 0.000 0.936 1015 D HN 0.305 nan 8.370 nan 0.000 0.462 1016 L N 0.351 121.572 121.223 -0.003 0.000 2.395 1016 L HA 0.005 4.345 4.340 -0.000 0.000 0.218 1016 L C 0.707 177.573 176.870 -0.005 0.000 1.130 1016 L CA 0.555 55.393 54.840 -0.003 0.000 0.826 1016 L CB -0.378 41.675 42.059 -0.009 0.000 0.941 1016 L HN -0.008 nan 8.230 nan 0.000 0.451 1017 Q N -0.003 119.793 119.800 -0.006 0.000 2.416 1017 Q HA -0.296 4.043 4.340 -0.000 0.000 0.319 1017 Q C 1.163 177.157 176.000 -0.009 0.000 1.318 1017 Q CA 0.429 56.227 55.803 -0.007 0.000 0.915 1017 Q CB -1.940 26.796 28.738 -0.004 0.000 1.184 1017 Q HN 0.639 nan 8.270 nan 0.000 0.444 1018 G N -1.995 106.797 108.800 -0.013 0.000 2.157 1018 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 1018 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 1018 G C 0.267 175.153 174.900 -0.023 0.000 0.979 1018 G CA 0.122 45.213 45.100 -0.016 0.000 0.650 1018 G HN 1.124 nan 8.290 nan 0.000 0.529 1019 A N -0.226 122.579 122.820 -0.025 0.000 2.546 1019 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 1019 A C 1.032 178.580 177.584 -0.060 0.000 1.063 1019 A CA 1.288 53.302 52.037 -0.038 0.000 0.757 1019 A CB 0.193 19.173 19.000 -0.033 0.000 0.991 1019 A HN 0.579 nan 8.150 nan 0.000 0.503 1020 Q N 1.046 120.801 119.800 -0.075 0.000 2.149 1020 Q HA 0.354 4.694 4.340 -0.000 0.000 0.221 1020 Q C -0.697 175.205 176.000 -0.163 0.000 0.807 1020 Q CA 0.025 55.767 55.803 -0.102 0.000 1.000 1020 Q CB 0.719 29.416 28.738 -0.068 0.000 1.157 1020 Q HN 0.723 nan 8.270 nan 0.000 0.487 1021 L N 0.500 121.625 121.223 -0.162 0.000 2.408 1021 L HA 0.820 5.160 4.340 -0.000 0.000 0.268 1021 L C -1.810 174.939 176.870 -0.202 0.000 0.986 1021 L CA -0.645 54.070 54.840 -0.207 0.000 0.820 1021 L CB 1.830 43.814 42.059 -0.124 0.000 1.303 1021 L HN -0.060 nan 8.230 nan 0.000 0.411 1022 A N 5.213 127.862 122.820 -0.285 0.000 2.386 1022 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 1022 A C -1.168 176.387 177.584 -0.048 0.000 1.068 1022 A CA -0.540 51.408 52.037 -0.149 0.000 0.743 1022 A CB 1.287 20.198 19.000 -0.148 0.000 1.258 1022 A HN 0.640 nan 8.150 nan 0.000 0.429 1023 I N 2.067 122.644 120.570 0.013 0.000 2.336 1023 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 1023 I C -0.299 175.864 176.117 0.077 0.000 0.991 1023 I CA -0.709 60.615 61.300 0.041 0.000 1.227 1023 I CB 1.957 39.964 38.000 0.013 0.000 1.366 1023 I HN 0.441 nan 8.210 nan 0.000 0.466 1024 V N 5.379 125.353 119.914 0.100 0.000 2.266 1024 V HA 0.499 4.619 4.120 -0.000 0.000 0.266 1024 V C -2.536 173.599 176.094 0.068 0.000 1.036 1024 V CA -1.694 60.673 62.300 0.111 0.000 0.828 1024 V CB 0.113 32.034 31.823 0.163 0.000 1.081 1024 V HN 0.456 nan 8.190 nan 0.000 0.449 1025 P HA 0.334 nan 4.420 nan 0.000 0.282 1025 P C 1.039 178.353 177.300 0.024 0.000 1.287 1025 P CA 0.242 63.353 63.100 0.019 0.000 0.792 1025 P CB 1.673 33.371 31.700 -0.004 0.000 1.163 1026 G N -0.839 107.961 108.800 -0.001 0.000 2.453 1026 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 1026 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 1026 G C 0.321 175.210 174.900 -0.018 0.000 1.147 1026 G CA 0.399 45.493 45.100 -0.011 0.000 0.802 1026 G HN 0.699 nan 8.290 nan 0.000 0.535 1027 D N -0.762 119.625 120.400 -0.021 0.000 2.619 1027 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 1027 D C -2.268 174.023 176.300 -0.014 0.000 1.087 1027 D CA -1.688 52.295 54.000 -0.028 0.000 0.851 1027 D CB 2.879 43.653 40.800 -0.044 0.000 1.474 1027 D HN -0.149 nan 8.370 nan 0.000 0.478 1028 P HA -0.093 nan 4.420 nan 0.000 0.218 1028 P C 1.112 178.408 177.300 -0.007 0.000 1.149 1028 P CA 0.910 64.028 63.100 0.029 0.000 0.817 1028 P CB 0.323 32.055 31.700 0.052 0.000 0.785 1029 E N -0.266 119.920 120.200 -0.024 0.000 2.110 1029 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 1029 E C 2.211 178.758 176.600 -0.088 0.000 0.988 1029 E CA 0.836 57.207 56.400 -0.047 0.000 0.804 1029 E CB -0.089 29.588 29.700 -0.038 0.000 0.745 1029 E HN 0.031 nan 8.360 nan 0.000 0.458 1030 R N -0.147 120.305 120.500 -0.079 0.000 2.115 1030 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 1030 R C 2.261 178.478 176.300 -0.137 0.000 1.100 1030 R CA 0.795 56.839 56.100 -0.094 0.000 0.980 1030 R CB 0.080 30.341 30.300 -0.065 0.000 0.875 1030 R HN 0.041 nan 8.270 nan 0.000 0.445 1031 V N 0.972 120.802 119.914 -0.140 0.000 2.255 1031 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 1031 V C 2.242 178.039 176.094 -0.494 0.000 1.051 1031 V CA 2.285 64.459 62.300 -0.210 0.000 1.018 1031 V CB -0.567 31.200 31.823 -0.093 0.000 0.641 1031 V HN 0.470 nan 8.190 nan 0.000 0.445 1032 E N 0.232 120.059 120.200 -0.621 0.000 2.085 1032 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 1032 E C 2.314 178.563 176.600 -0.585 0.000 0.994 1032 E CA 1.729 57.551 56.400 -0.964 0.000 0.801 1032 E CB -0.126 29.224 29.700 -0.583 0.000 0.743 1032 E HN 0.547 nan 8.360 nan 0.000 0.453 1033 K N 0.225 120.424 120.400 -0.335 0.000 2.063 1033 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 1033 K C 2.069 178.550 176.600 -0.199 0.000 1.048 1033 K CA 1.576 57.732 56.287 -0.218 0.000 0.928 1033 K CB -0.088 32.322 32.500 -0.151 0.000 0.713 1033 K HN 0.182 nan 8.250 nan 0.000 0.442 1034 I N 0.285 120.730 120.570 -0.208 0.000 2.233 1034 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 1034 I C 2.361 178.385 176.117 -0.154 0.000 1.093 1034 I CA 1.014 62.226 61.300 -0.147 0.000 1.380 1034 I CB -0.250 37.683 38.000 -0.113 0.000 1.067 1034 I HN 0.206 nan 8.210 nan 0.000 0.413 1035 A N 0.712 123.386 122.820 -0.243 0.000 1.972 1035 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 1035 A C 2.483 179.986 177.584 -0.135 0.000 1.169 1035 A CA 1.642 53.572 52.037 -0.179 0.000 0.635 1035 A CB -0.759 18.090 19.000 -0.252 0.000 0.810 1035 A HN 0.425 nan 8.150 nan 0.000 0.446 1036 A N -0.285 122.413 122.820 -0.202 0.000 2.070 1036 A HA 0.007 4.326 4.320 -0.000 0.000 0.220 1036 A C 1.958 179.504 177.584 -0.064 0.000 1.159 1036 A CA 1.272 53.239 52.037 -0.116 0.000 0.656 1036 A CB -0.505 18.413 19.000 -0.137 0.000 0.800 1036 A HN 0.492 nan 8.150 nan 0.000 0.453 1037 L N -1.355 119.827 121.223 -0.068 0.000 2.478 1037 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 1037 L C 1.128 177.984 176.870 -0.024 0.000 1.140 1037 L CA 0.203 55.018 54.840 -0.042 0.000 0.842 1037 L CB -0.424 41.609 42.059 -0.044 0.000 0.953 1037 L HN 0.447 nan 8.230 nan 0.000 0.452 1038 M N -1.346 118.243 119.600 -0.018 0.000 2.792 1038 M HA 0.289 4.769 4.480 -0.000 0.000 0.294 1038 M C -0.640 175.668 176.300 0.013 0.000 1.215 1038 M CA -0.840 54.459 55.300 -0.002 0.000 0.883 1038 M CB 1.111 33.712 32.600 0.002 0.000 1.620 1038 M HN -0.200 nan 8.290 nan 0.000 0.511 1039 D N 1.276 121.686 120.400 0.018 0.000 2.255 1039 D HA 0.185 4.824 4.640 -0.000 0.000 0.249 1039 D C -0.414 175.909 176.300 0.039 0.000 1.078 1039 D CA 0.071 54.085 54.000 0.024 0.000 0.896 1039 D CB 0.729 41.539 40.800 0.016 0.000 1.194 1039 D HN 0.415 nan 8.370 nan 0.000 0.429 1040 K N 0.006 120.432 120.400 0.044 0.000 3.451 1040 K HA -0.129 4.191 4.320 -0.000 0.000 0.273 1040 K C -2.339 174.313 176.600 0.087 0.000 0.944 1040 K CA 0.063 56.382 56.287 0.054 0.000 0.734 1040 K CB -1.303 31.218 32.500 0.037 0.000 1.437 1040 K HN 0.384 nan 8.250 nan 0.000 0.454 1041 P HA 0.183 nan 4.420 nan 0.000 0.276 1041 P C -0.351 177.104 177.300 0.259 0.000 1.230 1041 P CA -0.137 63.110 63.100 0.246 0.000 0.776 1041 P CB 1.287 33.156 31.700 0.282 0.000 0.888 1042 V N 3.524 123.574 119.914 0.228 0.000 2.668 1042 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 1042 V C 0.245 176.146 176.094 -0.323 0.000 1.071 1042 V CA -0.874 61.396 62.300 -0.050 0.000 0.894 1042 V CB 2.123 33.922 31.823 -0.040 0.000 1.008 1042 V HN 0.482 nan 8.190 nan 0.000 0.425 1043 K N 3.314 123.162 120.400 -0.920 0.000 2.322 1043 K HA 0.466 4.786 4.320 -0.000 0.000 0.283 1043 K C 0.303 176.591 176.600 -0.520 0.000 1.042 1043 K CA -0.272 55.270 56.287 -1.241 0.000 0.958 1043 K CB 0.848 32.462 32.500 -1.476 0.000 0.984 1043 K HN 0.662 nan 8.250 nan 0.000 0.473 1044 L N 2.531 123.552 121.223 -0.336 0.000 2.362 1044 L HA 0.335 4.675 4.340 -0.000 0.000 0.204 1044 L C 0.422 177.232 176.870 -0.099 0.000 1.060 1044 L CA 0.058 54.810 54.840 -0.146 0.000 0.827 1044 L CB 0.396 42.427 42.059 -0.046 0.000 1.027 1044 L HN 0.749 nan 8.230 nan 0.000 0.474 1045 A N -1.100 121.665 122.820 -0.092 0.000 2.583 1045 A HA 0.585 4.905 4.320 -0.000 0.000 0.292 1045 A C -1.137 176.413 177.584 -0.057 0.000 1.045 1045 A CA -0.288 51.727 52.037 -0.038 0.000 0.672 1045 A CB 1.546 20.629 19.000 0.137 0.000 1.283 1045 A HN -0.170 nan 8.150 nan 0.000 0.419 1046 S N 0.328 115.890 115.700 -0.229 0.000 2.609 1046 S HA 0.623 5.093 4.470 -0.000 0.000 0.250 1046 S C -1.766 172.589 174.600 -0.408 0.000 1.112 1046 S CA -0.264 57.832 58.200 -0.173 0.000 1.102 1046 S CB 0.062 63.189 63.200 -0.122 0.000 1.124 1046 S HN 0.801 nan 8.310 nan 0.000 0.460 1047 H N 3.160 122.306 119.070 0.126 0.000 2.689 1047 H HA 0.651 5.207 4.556 -0.000 0.000 0.346 1047 H C 0.611 176.015 175.328 0.127 0.000 1.037 1047 H CA -0.718 55.410 56.048 0.133 0.000 1.234 1047 H CB 1.021 30.887 29.762 0.174 0.000 1.572 1047 H HN 0.524 nan 8.280 nan 0.000 0.524 1048 R N 1.283 121.868 120.500 0.141 0.000 3.835 1048 R HA -0.286 4.054 4.340 -0.000 0.000 0.455 1048 R C 0.775 176.978 176.300 -0.161 0.000 0.241 1048 R CA 1.524 57.625 56.100 0.002 0.000 1.439 1048 R CB -0.893 29.431 30.300 0.039 0.000 0.987 1048 R HN 0.725 nan 8.270 nan 0.000 0.570 1049 E N 0.601 120.508 120.200 -0.489 0.000 2.418 1049 E HA 0.025 4.375 4.350 -0.000 0.000 0.197 1049 E C -0.141 176.127 176.600 -0.554 0.000 1.026 1049 E CA 0.706 56.729 56.400 -0.629 0.000 0.862 1049 E CB -0.033 29.115 29.700 -0.919 0.000 0.799 1049 E HN 0.179 nan 8.360 nan 0.000 0.518 1050 F N 0.408 120.418 119.950 0.100 0.000 2.293 1050 F HA 0.326 4.853 4.527 -0.000 0.000 0.370 1050 F C 0.013 175.885 175.800 0.121 0.000 1.090 1050 F CA -0.799 57.269 58.000 0.114 0.000 1.133 1050 F CB 0.959 40.042 39.000 0.137 0.000 1.360 1050 F HN -0.394 nan 8.300 nan 0.000 0.489 1051 T N 1.975 116.670 114.554 0.235 0.000 2.749 1051 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 1051 T C -0.128 174.739 174.700 0.278 0.000 0.970 1051 T CA -0.731 61.497 62.100 0.212 0.000 0.980 1051 T CB 0.884 69.866 68.868 0.190 0.000 0.924 1051 T HN 0.519 nan 8.240 nan 0.000 0.456 1052 S N 2.459 118.309 115.700 0.250 0.000 2.500 1052 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 1052 S C -1.437 173.312 174.600 0.249 0.000 1.092 1052 S CA -1.016 57.342 58.200 0.262 0.000 1.030 1052 S CB 1.118 64.427 63.200 0.181 0.000 1.031 1052 S HN 0.633 nan 8.310 nan 0.000 0.483 1053 W N 1.370 122.691 121.300 0.036 0.000 2.719 1053 W HA 0.679 5.339 4.660 -0.000 0.000 0.352 1053 W C 0.372 176.900 176.519 0.016 0.000 1.085 1053 W CA -0.900 56.458 57.345 0.022 0.000 1.187 1053 W CB 1.634 31.103 29.460 0.015 0.000 1.417 1053 W HN 0.765 nan 8.180 nan 0.000 0.557 1054 R N 1.446 122.077 120.500 0.219 0.000 2.711 1054 R HA 0.886 5.226 4.340 -0.000 0.000 0.284 1054 R C -0.802 175.589 176.300 0.151 0.000 0.968 1054 R CA -0.380 55.802 56.100 0.136 0.000 0.924 1054 R CB 1.526 31.864 30.300 0.063 0.000 1.162 1054 R HN 0.653 nan 8.270 nan 0.000 0.465 1055 A N 2.440 125.321 122.820 0.101 0.000 2.533 1055 A HA 0.507 4.827 4.320 -0.000 0.000 0.293 1055 A C -1.614 175.996 177.584 0.043 0.000 1.228 1055 A CA -0.704 51.383 52.037 0.082 0.000 0.689 1055 A CB 1.852 20.902 19.000 0.084 0.000 1.303 1055 A HN 0.720 nan 8.150 nan 0.000 0.444 1056 E N -0.470 119.749 120.200 0.033 0.000 2.272 1056 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 1056 E C -2.213 174.393 176.600 0.010 0.000 0.877 1056 E CA -0.600 55.810 56.400 0.017 0.000 0.755 1056 E CB 2.041 31.751 29.700 0.017 0.000 1.192 1056 E HN 0.408 nan 8.360 nan 0.000 0.422 1057 L N 3.779 125.004 121.223 0.002 0.000 2.409 1057 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 1057 L C -1.046 175.822 176.870 -0.004 0.000 0.980 1057 L CA -0.097 54.741 54.840 -0.002 0.000 0.826 1057 L CB 1.537 43.592 42.059 -0.007 0.000 1.268 1057 L HN 0.580 nan 8.230 nan 0.000 0.407 1058 D N 4.101 124.499 120.400 -0.004 0.000 2.702 1058 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 1058 D C 1.233 177.531 176.300 -0.003 0.000 1.164 1058 D CA 1.662 55.659 54.000 -0.004 0.000 0.638 1058 D CB -1.001 39.795 40.800 -0.006 0.000 1.041 1058 D HN 1.133 nan 8.370 nan 0.000 0.422 1059 G N -0.935 107.865 108.800 -0.001 0.000 2.155 1059 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.257 1059 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.257 1059 G C 0.268 175.166 174.900 -0.002 0.000 0.983 1059 G CA 0.817 45.916 45.100 -0.001 0.000 0.676 1059 G HN 0.514 nan 8.290 nan 0.000 0.528 1060 K N 0.181 120.579 120.400 -0.004 0.000 2.207 1060 K HA 0.720 5.040 4.320 -0.000 0.000 0.255 1060 K C 0.394 176.991 176.600 -0.006 0.000 0.941 1060 K CA -0.198 56.085 56.287 -0.007 0.000 0.825 1060 K CB 1.972 34.465 32.500 -0.012 0.000 1.119 1060 K HN 0.437 nan 8.250 nan 0.000 0.430 1061 A N 2.154 124.970 122.820 -0.007 0.000 2.440 1061 A HA 0.418 4.738 4.320 -0.000 0.000 0.251 1061 A C -0.342 177.235 177.584 -0.012 0.000 1.089 1061 A CA -0.257 51.778 52.037 -0.003 0.000 0.779 1061 A CB 0.326 19.325 19.000 -0.003 0.000 1.022 1061 A HN 0.409 nan 8.150 nan 0.000 0.492 1062 V N 2.582 122.495 119.914 -0.003 0.000 2.876 1062 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 1062 V C -0.194 175.908 176.094 0.012 0.000 1.085 1062 V CA -0.568 61.725 62.300 -0.011 0.000 0.945 1062 V CB 1.745 33.561 31.823 -0.010 0.000 1.017 1062 V HN 0.985 nan 8.190 nan 0.000 0.428 1063 I N 4.079 124.652 120.570 0.004 0.000 2.562 1063 I HA 0.846 5.016 4.170 -0.000 0.000 0.301 1063 I C -0.909 175.242 176.117 0.056 0.000 1.003 1063 I CA -0.326 61.001 61.300 0.044 0.000 1.127 1063 I CB 1.813 39.835 38.000 0.037 0.000 1.304 1063 I HN 0.532 nan 8.210 nan 0.000 0.446 1064 V N 6.017 125.994 119.914 0.106 0.000 2.444 1064 V HA 0.620 4.739 4.120 -0.000 0.000 0.294 1064 V C -0.283 175.900 176.094 0.149 0.000 1.022 1064 V CA -0.496 61.860 62.300 0.094 0.000 0.850 1064 V CB 1.060 32.908 31.823 0.042 0.000 0.992 1064 V HN 1.105 nan 8.190 nan 0.000 0.426 1065 C N 4.917 124.301 119.300 0.139 0.000 2.551 1065 C HA 0.679 5.139 4.460 -0.000 0.000 0.332 1065 C C 0.544 175.638 174.990 0.175 0.000 1.139 1065 C CA -0.370 58.757 59.018 0.182 0.000 1.328 1065 C CB 1.058 28.908 27.740 0.184 0.000 1.903 1065 C HN 1.085 nan 8.230 nan 0.000 0.459 1066 S N 3.504 119.313 115.700 0.182 0.000 2.572 1066 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 1066 S C 1.003 175.736 174.600 0.221 0.000 1.341 1066 S CA 0.501 58.787 58.200 0.144 0.000 1.043 1066 S CB 1.265 64.518 63.200 0.089 0.000 0.887 1066 S HN 1.049 nan 8.310 nan 0.000 0.516 1067 T N -0.551 114.094 114.554 0.151 0.000 3.040 1067 T HA 0.524 4.874 4.350 -0.000 0.000 0.252 1067 T C 1.267 176.031 174.700 0.107 0.000 1.064 1067 T CA 0.377 62.600 62.100 0.206 0.000 1.110 1067 T CB -0.947 67.990 68.868 0.115 0.000 0.921 1067 T HN 1.945 nan 8.240 nan 0.000 0.480 1068 G N 1.745 110.528 108.800 -0.029 0.000 2.660 1068 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 1068 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 1068 G C -0.772 174.092 174.900 -0.059 0.000 1.345 1068 G CA -0.468 44.568 45.100 -0.106 0.000 0.877 1068 G HN 0.500 nan 8.290 nan 0.000 0.549 1069 I N 2.411 122.938 120.570 -0.071 0.000 2.331 1069 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 1069 I C 1.189 177.284 176.117 -0.036 0.000 0.998 1069 I CA 1.153 62.416 61.300 -0.062 0.000 1.267 1069 I CB -0.245 37.710 38.000 -0.075 0.000 1.386 1069 I HN 2.292 nan 8.210 nan 0.000 0.476 1070 G N 4.409 113.193 108.800 -0.028 0.000 2.707 1070 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 1070 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 1070 G C 0.670 175.565 174.900 -0.008 0.000 1.315 1070 G CA -0.416 44.675 45.100 -0.015 0.000 0.832 1070 G HN 0.916 nan 8.290 nan 0.000 0.573 1071 G N 0.259 109.053 108.800 -0.010 0.000 2.505 1071 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 1071 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 1071 G C 0.156 175.054 174.900 -0.003 0.000 1.145 1071 G CA 2.324 47.418 45.100 -0.010 0.000 0.761 1071 G HN 0.720 nan 8.290 nan 0.000 0.571 1072 P HA -0.107 nan 4.420 nan 0.000 0.214 1072 P C 2.494 179.808 177.300 0.025 0.000 1.163 1072 P CA 2.392 65.483 63.100 -0.016 0.000 0.883 1072 P CB -0.250 31.432 31.700 -0.029 0.000 0.788 1073 S N -1.498 114.233 115.700 0.051 0.000 2.356 1073 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 1073 S C 1.981 176.699 174.600 0.197 0.000 1.032 1073 S CA 1.996 60.288 58.200 0.154 0.000 1.005 1073 S CB -2.124 61.125 63.200 0.082 0.000 0.867 1073 S HN 0.100 nan 8.310 nan 0.000 0.449 1074 T N 3.174 117.787 114.554 0.098 0.000 2.653 1074 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 1074 T C 2.354 177.045 174.700 -0.015 0.000 1.035 1074 T CA 2.147 64.277 62.100 0.049 0.000 1.154 1074 T CB -0.946 67.919 68.868 -0.005 0.000 0.862 1074 T HN 0.793 nan 8.240 nan 0.000 0.441 1075 S N 1.299 116.994 115.700 -0.008 0.000 2.383 1075 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 1075 S C 2.077 176.662 174.600 -0.024 0.000 1.030 1075 S CA 1.055 59.256 58.200 0.001 0.000 1.002 1075 S CB -0.811 62.479 63.200 0.150 0.000 0.829 1075 S HN 0.534 nan 8.310 nan 0.000 0.467 1076 I N 2.230 122.764 120.570 -0.060 0.000 2.163 1076 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 1076 I C 3.156 179.107 176.117 -0.278 0.000 1.081 1076 I CA 1.095 62.280 61.300 -0.190 0.000 1.353 1076 I CB -0.812 36.987 38.000 -0.336 0.000 1.054 1076 I HN 0.440 nan 8.210 nan 0.000 0.407 1077 A N 0.570 123.205 122.820 -0.310 0.000 1.873 1077 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 1077 A C 2.422 179.941 177.584 -0.108 0.000 1.193 1077 A CA 2.201 54.075 52.037 -0.273 0.000 0.629 1077 A CB -1.110 17.872 19.000 -0.029 0.000 0.826 1077 A HN 0.253 nan 8.150 nan 0.000 0.447 1078 V N 0.053 119.878 119.914 -0.148 0.000 2.295 1078 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 1078 V C 2.624 178.627 176.094 -0.152 0.000 1.049 1078 V CA 2.435 64.554 62.300 -0.301 0.000 1.024 1078 V CB -0.802 30.634 31.823 -0.644 0.000 0.648 1078 V HN 0.746 nan 8.190 nan 0.000 0.447 1079 E N 0.906 121.043 120.200 -0.105 0.000 2.058 1079 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 1079 E C 2.103 178.723 176.600 0.033 0.000 0.997 1079 E CA 1.931 58.326 56.400 -0.009 0.000 0.801 1079 E CB -0.287 29.439 29.700 0.042 0.000 0.746 1079 E HN 0.679 nan 8.360 nan 0.000 0.450 1080 E N -0.632 119.570 120.200 0.003 0.000 2.152 1080 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 1080 E C 1.847 178.469 176.600 0.037 0.000 0.983 1080 E CA 0.520 56.926 56.400 0.011 0.000 0.818 1080 E CB -0.020 29.661 29.700 -0.032 0.000 0.758 1080 E HN 0.204 nan 8.360 nan 0.000 0.467 1081 L N 0.725 122.000 121.223 0.085 0.000 2.093 1081 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 1081 L C 2.313 179.284 176.870 0.168 0.000 1.085 1081 L CA 1.501 56.428 54.840 0.145 0.000 0.755 1081 L CB -1.173 41.050 42.059 0.273 0.000 0.904 1081 L HN 0.036 nan 8.230 nan 0.000 0.435 1082 A N -1.280 121.690 122.820 0.251 0.000 1.933 1082 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 1082 A C 2.183 179.826 177.584 0.097 0.000 1.175 1082 A CA 1.320 53.484 52.037 0.212 0.000 0.628 1082 A CB -0.404 18.721 19.000 0.208 0.000 0.814 1082 A HN 0.519 nan 8.150 nan 0.000 0.444 1083 Q N -0.649 119.193 119.800 0.070 0.000 2.170 1083 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 1083 Q C 1.454 177.464 176.000 0.016 0.000 0.976 1083 Q CA 1.073 56.897 55.803 0.035 0.000 0.858 1083 Q CB -0.225 28.524 28.738 0.019 0.000 0.907 1083 Q HN 0.669 nan 8.270 nan 0.000 0.433 1084 L N -1.263 119.971 121.223 0.018 0.000 2.592 1084 L HA 0.179 4.518 4.340 -0.000 0.000 0.227 1084 L C 1.061 177.930 176.870 -0.002 0.000 1.127 1084 L CA 0.427 55.268 54.840 0.002 0.000 0.884 1084 L CB 0.335 42.395 42.059 0.001 0.000 1.065 1084 L HN 0.391 nan 8.230 nan 0.000 0.457 1085 G N 0.227 109.030 108.800 0.005 0.000 2.192 1085 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 1085 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 1085 G C 0.137 175.015 174.900 -0.038 0.000 0.999 1085 G CA -0.630 44.465 45.100 -0.010 0.000 0.659 1085 G HN 0.164 nan 8.290 nan 0.000 0.503 1086 I N 1.304 121.836 120.570 -0.064 0.000 2.556 1086 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 1086 I C 1.554 177.569 176.117 -0.170 0.000 1.114 1086 I CA -0.090 61.087 61.300 -0.204 0.000 1.418 1086 I CB 0.841 38.602 38.000 -0.398 0.000 1.394 1086 I HN -0.002 nan 8.210 nan 0.000 0.552 1087 R N 3.027 123.407 120.500 -0.199 0.000 2.487 1087 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 1087 R C -0.396 175.861 176.300 -0.072 0.000 0.928 1087 R CA 0.127 56.192 56.100 -0.059 0.000 1.077 1087 R CB 0.628 30.918 30.300 -0.016 0.000 1.265 1087 R HN 0.519 nan 8.270 nan 0.000 0.537 1088 T N 1.094 115.479 114.554 -0.282 0.000 2.881 1088 T HA 0.609 4.959 4.350 -0.000 0.000 0.290 1088 T C -1.100 173.356 174.700 -0.407 0.000 1.000 1088 T CA -0.293 61.703 62.100 -0.173 0.000 0.978 1088 T CB 1.430 70.238 68.868 -0.100 0.000 0.997 1088 T HN -0.167 nan 8.240 nan 0.000 0.443 1089 F N 2.316 122.260 119.950 -0.011 0.000 2.529 1089 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 1089 F C -0.464 175.329 175.800 -0.012 0.000 1.118 1089 F CA -1.082 56.911 58.000 -0.012 0.000 0.915 1089 F CB 1.478 40.466 39.000 -0.020 0.000 1.161 1089 F HN 0.212 nan 8.300 nan 0.000 0.445 1090 L N 3.615 124.921 121.223 0.139 0.000 2.356 1090 L HA 0.620 4.960 4.340 -0.000 0.000 0.277 1090 L C -0.385 176.532 176.870 0.080 0.000 0.996 1090 L CA -0.777 54.112 54.840 0.082 0.000 0.822 1090 L CB 2.250 44.328 42.059 0.033 0.000 1.256 1090 L HN 0.595 nan 8.230 nan 0.000 0.413 1091 R N 3.759 124.296 120.500 0.061 0.000 2.460 1091 R HA 0.631 4.971 4.340 -0.000 0.000 0.303 1091 R C -1.246 175.069 176.300 0.026 0.000 0.968 1091 R CA -0.557 55.569 56.100 0.044 0.000 0.889 1091 R CB 1.696 32.016 30.300 0.033 0.000 1.123 1091 R HN 0.568 nan 8.270 nan 0.000 0.455 1092 I N 3.456 124.037 120.570 0.019 0.000 2.509 1092 I HA 0.637 4.807 4.170 -0.000 0.000 0.293 1092 I C -0.778 175.342 176.117 0.005 0.000 1.020 1092 I CA -0.200 61.107 61.300 0.012 0.000 1.088 1092 I CB 1.653 39.656 38.000 0.006 0.000 1.267 1092 I HN 0.884 nan 8.210 nan 0.000 0.430 1093 G N 4.274 113.078 108.800 0.007 0.000 2.949 1093 G HA2 0.730 4.690 3.960 -0.000 0.000 0.285 1093 G HA3 0.730 4.690 3.960 -0.000 0.000 0.285 1093 G C -1.293 173.610 174.900 0.004 0.000 1.395 1093 G CA -0.421 44.678 45.100 -0.001 0.000 0.901 1093 G HN 0.632 nan 8.290 nan 0.000 0.519 1094 T N -1.972 112.582 114.554 -0.000 0.000 2.886 1094 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 1094 T C -0.211 174.504 174.700 0.025 0.000 1.012 1094 T CA -0.322 61.785 62.100 0.011 0.000 0.982 1094 T CB 1.674 70.538 68.868 -0.006 0.000 1.018 1094 T HN 1.227 nan 8.240 nan 0.000 0.451 1095 T N -0.690 113.887 114.554 0.039 0.000 2.812 1095 T HA 0.820 5.170 4.350 -0.000 0.000 0.294 1095 T C 0.332 175.063 174.700 0.052 0.000 1.159 1095 T CA -0.710 61.424 62.100 0.056 0.000 1.008 1095 T CB 1.336 70.234 68.868 0.051 0.000 1.289 1095 T HN 1.001 nan 8.240 nan 0.000 0.514 1096 G N -0.549 108.291 108.800 0.066 0.000 2.504 1096 G HA2 0.657 4.617 3.960 -0.000 0.000 0.288 1096 G HA3 0.657 4.617 3.960 -0.000 0.000 0.288 1096 G C -0.411 174.492 174.900 0.006 0.000 1.182 1096 G CA -0.474 44.650 45.100 0.041 0.000 0.894 1096 G HN 1.112 nan 8.290 nan 0.000 0.521 1097 A N -0.173 122.629 122.820 -0.031 0.000 2.354 1097 A HA 0.672 4.992 4.320 -0.000 0.000 0.321 1097 A C 0.510 178.038 177.584 -0.093 0.000 1.125 1097 A CA -0.687 51.295 52.037 -0.093 0.000 0.799 1097 A CB 1.174 20.090 19.000 -0.140 0.000 1.293 1097 A HN 1.221 nan 8.150 nan 0.000 0.452 1098 I N -2.611 117.872 120.570 -0.145 0.000 4.050 1098 I HA 0.305 4.475 4.170 -0.000 0.000 0.327 1098 I C -0.470 175.577 176.117 -0.116 0.000 1.473 1098 I CA -0.212 61.021 61.300 -0.113 0.000 1.124 1098 I CB 0.365 38.271 38.000 -0.157 0.000 1.129 1098 I HN 0.272 nan 8.210 nan 0.000 0.428 1099 Q N 1.867 121.555 119.800 -0.187 0.000 2.316 1099 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 1099 Q C -2.039 173.807 176.000 -0.257 0.000 0.987 1099 Q CA -1.967 53.697 55.803 -0.231 0.000 0.852 1099 Q CB 2.091 30.591 28.738 -0.396 0.000 1.287 1099 Q HN -0.022 nan 8.270 nan 0.000 0.448 1100 P HA -0.164 nan 4.420 nan 0.000 0.219 1100 P C 0.817 178.098 177.300 -0.030 0.000 1.146 1100 P CA 1.418 64.495 63.100 -0.040 0.000 0.808 1100 P CB 0.140 31.862 31.700 0.037 0.000 0.779 1101 H N -1.944 117.104 119.070 -0.037 0.000 2.539 1101 H HA 0.184 4.740 4.556 -0.000 0.000 0.267 1101 H C 0.470 175.772 175.328 -0.044 0.000 0.982 1101 H CA -0.111 55.928 56.048 -0.015 0.000 1.146 1101 H CB -0.538 29.233 29.762 0.015 0.000 1.382 1101 H HN 0.138 nan 8.280 nan 0.000 0.577 1102 I N 3.111 123.398 120.570 -0.472 0.000 2.352 1102 I HA 0.058 4.228 4.170 -0.000 0.000 0.290 1102 I C -0.232 175.799 176.117 -0.144 0.000 1.036 1102 I CA -0.394 60.659 61.300 -0.412 0.000 1.336 1102 I CB 0.695 38.344 38.000 -0.585 0.000 1.407 1102 I HN 0.065 nan 8.210 nan 0.000 0.497 1103 N N 5.186 123.874 118.700 -0.021 0.000 2.487 1103 N HA 0.272 5.012 4.740 -0.000 0.000 0.292 1103 N C -0.471 175.049 175.510 0.017 0.000 1.108 1103 N CA -0.583 52.474 53.050 0.011 0.000 0.956 1103 N CB 2.105 40.619 38.487 0.045 0.000 1.176 1103 N HN 0.192 nan 8.380 nan 0.000 0.484 1104 V N 1.352 121.277 119.914 0.018 0.000 2.509 1104 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 1104 V C 1.510 177.639 176.094 0.058 0.000 1.014 1104 V CA 1.526 63.848 62.300 0.036 0.000 1.127 1104 V CB -0.027 31.814 31.823 0.031 0.000 0.925 1104 V HN 1.060 nan 8.190 nan 0.000 0.480 1105 G N 3.883 112.739 108.800 0.094 0.000 2.278 1105 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 1105 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 1105 G C -0.033 174.869 174.900 0.004 0.000 1.000 1105 G CA -0.065 45.108 45.100 0.122 0.000 0.635 1105 G HN 0.646 nan 8.290 nan 0.000 0.495 1106 D N 0.169 120.581 120.400 0.021 0.000 2.361 1106 D HA 0.509 5.149 4.640 -0.000 0.000 0.239 1106 D C 0.406 176.703 176.300 -0.004 0.000 1.200 1106 D CA 0.130 54.139 54.000 0.015 0.000 0.915 1106 D CB 1.673 42.567 40.800 0.156 0.000 1.170 1106 D HN 0.223 nan 8.370 nan 0.000 0.444 1107 V N 1.405 121.314 119.914 -0.008 0.000 2.495 1107 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 1107 V C -0.184 175.945 176.094 0.059 0.000 1.031 1107 V CA -0.742 61.558 62.300 0.000 0.000 0.871 1107 V CB 1.489 33.269 31.823 -0.072 0.000 0.988 1107 V HN 0.264 nan 8.190 nan 0.000 0.432 1108 L N 5.353 126.610 121.223 0.055 0.000 2.305 1108 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 1108 L C -0.666 176.223 176.870 0.032 0.000 1.013 1108 L CA -0.776 54.097 54.840 0.054 0.000 0.819 1108 L CB 1.793 43.868 42.059 0.027 0.000 1.227 1108 L HN 0.319 nan 8.230 nan 0.000 0.417 1109 V N 1.948 121.880 119.914 0.030 0.000 2.347 1109 V HA 0.258 4.378 4.120 -0.000 0.000 0.280 1109 V C 0.374 176.477 176.094 0.014 0.000 1.021 1109 V CA -0.395 61.913 62.300 0.013 0.000 0.847 1109 V CB 1.533 33.355 31.823 -0.001 0.000 0.990 1109 V HN 0.724 nan 8.190 nan 0.000 0.444 1110 T N 3.719 118.277 114.554 0.008 0.000 2.729 1110 T HA 0.171 4.521 4.350 -0.000 0.000 0.296 1110 T C 1.396 176.102 174.700 0.009 0.000 0.928 1110 T CA 0.274 62.377 62.100 0.004 0.000 1.045 1110 T CB 1.108 69.973 68.868 -0.004 0.000 0.902 1110 T HN 0.977 nan 8.240 nan 0.000 0.500 1111 T N 0.993 115.555 114.554 0.014 0.000 2.896 1111 T HA 0.427 4.777 4.350 -0.000 0.000 0.263 1111 T C 0.747 175.458 174.700 0.019 0.000 1.050 1111 T CA 0.304 62.419 62.100 0.025 0.000 1.140 1111 T CB 0.161 69.050 68.868 0.036 0.000 0.877 1111 T HN 0.720 nan 8.240 nan 0.000 0.457 1112 A N 0.021 122.844 122.820 0.005 0.000 2.612 1112 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 1112 A C -0.911 176.659 177.584 -0.023 0.000 1.075 1112 A CA -0.840 51.195 52.037 -0.003 0.000 0.680 1112 A CB 1.469 20.466 19.000 -0.005 0.000 1.279 1112 A HN 0.223 nan 8.150 nan 0.000 0.411 1113 S N -0.265 115.418 115.700 -0.027 0.000 2.532 1113 S HA 0.597 5.067 4.470 -0.000 0.000 0.301 1113 S C -0.245 174.306 174.600 -0.081 0.000 1.083 1113 S CA -0.565 57.599 58.200 -0.059 0.000 1.025 1113 S CB 1.660 64.832 63.200 -0.047 0.000 1.056 1113 S HN 0.832 nan 8.310 nan 0.000 0.494 1114 V N 3.070 122.888 119.914 -0.160 0.000 2.521 1114 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 1114 V C 0.595 176.597 176.094 -0.154 0.000 1.034 1114 V CA 0.067 62.231 62.300 -0.227 0.000 1.045 1114 V CB -0.024 31.470 31.823 -0.548 0.000 0.974 1114 V HN 0.697 nan 8.190 nan 0.000 0.480 1115 R N 5.251 125.706 120.500 -0.074 0.000 2.870 1115 R HA 0.368 4.708 4.340 -0.000 0.000 0.254 1115 R C -0.027 176.271 176.300 -0.003 0.000 1.392 1115 R CA -0.163 55.928 56.100 -0.015 0.000 1.322 1115 R CB 0.123 30.446 30.300 0.038 0.000 1.205 1115 R HN 0.674 nan 8.270 nan 0.000 0.597 1116 L N 1.240 122.448 121.223 -0.025 0.000 2.818 1116 L HA 0.138 4.478 4.340 -0.000 0.000 0.243 1116 L C 0.371 177.254 176.870 0.022 0.000 1.185 1116 L CA -0.304 54.541 54.840 0.010 0.000 0.988 1116 L CB -0.340 41.715 42.059 -0.007 0.000 1.292 1116 L HN 0.458 nan 8.230 nan 0.000 0.519 1117 D N -0.695 119.717 120.400 0.020 0.000 2.478 1117 D HA 0.222 4.862 4.640 -0.000 0.000 0.263 1117 D C 0.948 177.267 176.300 0.032 0.000 1.153 1117 D CA -0.255 53.757 54.000 0.021 0.000 1.038 1117 D CB 1.787 42.595 40.800 0.013 0.000 1.120 1117 D HN -0.064 nan 8.370 nan 0.000 0.564 1118 G N -1.214 107.595 108.800 0.015 0.000 2.608 1118 G HA2 0.187 4.147 3.960 -0.000 0.000 0.210 1118 G HA3 0.187 4.147 3.960 -0.000 0.000 0.210 1118 G C 1.320 176.209 174.900 -0.018 0.000 1.139 1118 G CA 0.571 45.683 45.100 0.020 0.000 0.812 1118 G HN 0.607 nan 8.290 nan 0.000 0.529 1119 A N 1.657 124.430 122.820 -0.078 0.000 1.968 1119 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 1119 A C 2.670 180.323 177.584 0.115 0.000 1.169 1119 A CA 2.134 54.079 52.037 -0.153 0.000 0.638 1119 A CB -0.636 18.317 19.000 -0.079 0.000 0.812 1119 A HN 0.654 nan 8.150 nan 0.000 0.446 1120 S N 0.468 116.261 115.700 0.156 0.000 2.387 1120 S HA -0.163 4.306 4.470 -0.000 0.000 0.230 1120 S C 1.716 176.465 174.600 0.250 0.000 1.035 1120 S CA 1.589 59.928 58.200 0.232 0.000 1.014 1120 S CB -0.809 62.466 63.200 0.125 0.000 0.836 1120 S HN 0.447 nan 8.310 nan 0.000 0.466 1121 L N 0.768 122.106 121.223 0.192 0.000 2.456 1121 L HA -0.013 4.327 4.340 -0.000 0.000 0.224 1121 L C 2.374 179.320 176.870 0.128 0.000 1.148 1121 L CA 1.066 56.001 54.840 0.159 0.000 0.825 1121 L CB -0.672 41.476 42.059 0.148 0.000 0.937 1121 L HN 0.506 nan 8.230 nan 0.000 0.450 1122 H N -1.871 117.128 119.070 -0.117 0.000 2.551 1122 H HA 0.014 4.570 4.556 -0.000 0.000 0.266 1122 H C 1.351 176.311 175.328 -0.613 0.000 0.977 1122 H CA 0.624 56.451 56.048 -0.368 0.000 1.163 1122 H CB 0.421 29.898 29.762 -0.475 0.000 1.381 1122 H HN 0.358 nan 8.280 nan 0.000 0.581 1123 F N -0.262 119.709 119.950 0.034 0.000 2.619 1123 F HA 0.420 4.947 4.527 -0.000 0.000 0.281 1123 F C 0.896 176.612 175.800 -0.141 0.000 1.065 1123 F CA 0.025 57.989 58.000 -0.060 0.000 1.304 1123 F CB 0.998 39.950 39.000 -0.080 0.000 1.059 1123 F HN -0.039 nan 8.300 nan 0.000 0.648 1124 A N 0.254 123.098 122.820 0.039 0.000 2.589 1124 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 1124 A C -2.762 174.839 177.584 0.028 0.000 1.062 1124 A CA -1.374 50.618 52.037 -0.073 0.000 0.686 1124 A CB 0.568 19.358 19.000 -0.350 0.000 1.282 1124 A HN -0.171 nan 8.150 nan 0.000 0.404 1125 P HA 0.133 nan 4.420 nan 0.000 0.273 1125 P C 0.824 178.198 177.300 0.122 0.000 1.250 1125 P CA -0.239 62.906 63.100 0.074 0.000 0.793 1125 P CB 0.456 32.196 31.700 0.068 0.000 1.011 1126 M N 1.118 120.780 119.600 0.103 0.000 2.202 1126 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 1126 M C 1.827 178.201 176.300 0.124 0.000 1.063 1126 M CA 1.705 57.071 55.300 0.110 0.000 1.097 1126 M CB -1.198 31.454 32.600 0.086 0.000 1.382 1126 M HN 0.403 nan 8.290 nan 0.000 0.413 1127 E N -0.913 119.359 120.200 0.120 0.000 2.204 1127 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 1127 E C 0.424 177.099 176.600 0.124 0.000 0.990 1127 E CA 0.474 56.937 56.400 0.105 0.000 0.821 1127 E CB -1.058 28.695 29.700 0.087 0.000 0.750 1127 E HN 0.487 nan 8.360 nan 0.000 0.477 1128 F N 4.322 124.292 119.950 0.035 0.000 2.495 1128 F HA 0.178 4.705 4.527 -0.000 0.000 0.365 1128 F C -1.953 173.865 175.800 0.029 0.000 1.090 1128 F CA -2.516 55.504 58.000 0.033 0.000 1.235 1128 F CB 0.621 39.646 39.000 0.041 0.000 1.119 1128 F HN -0.142 nan 8.300 nan 0.000 0.562 1129 P HA 0.153 nan 4.420 nan 0.000 0.281 1129 P C -1.219 176.118 177.300 0.061 0.000 1.252 1129 P CA -0.406 62.633 63.100 -0.102 0.000 0.778 1129 P CB 1.223 32.793 31.700 -0.218 0.000 0.895 1130 A N 3.972 126.843 122.820 0.085 0.000 3.063 1130 A HA 0.250 4.570 4.320 -0.000 0.000 0.263 1130 A C 0.280 177.891 177.584 0.046 0.000 1.736 1130 A CA -0.301 51.791 52.037 0.090 0.000 1.408 1130 A CB -0.972 18.058 19.000 0.051 0.000 1.108 1130 A HN 0.465 nan 8.150 nan 0.000 0.621 1131 V N 1.627 121.571 119.914 0.050 0.000 2.532 1131 V HA 0.685 4.804 4.120 -0.000 0.000 0.295 1131 V C 0.628 176.751 176.094 0.048 0.000 1.041 1131 V CA -0.215 62.101 62.300 0.027 0.000 0.926 1131 V CB 1.404 33.222 31.823 -0.010 0.000 0.992 1131 V HN 0.870 nan 8.190 nan 0.000 0.457 1132 A N 4.246 127.092 122.820 0.043 0.000 2.351 1132 A HA 0.401 4.720 4.320 -0.000 0.000 0.257 1132 A C 0.050 177.678 177.584 0.074 0.000 1.087 1132 A CA -0.272 51.795 52.037 0.050 0.000 0.798 1132 A CB 0.197 19.218 19.000 0.035 0.000 1.033 1132 A HN 1.025 nan 8.150 nan 0.000 0.488 1133 D N 0.320 120.765 120.400 0.076 0.000 2.455 1133 D HA 0.078 4.718 4.640 -0.000 0.000 0.241 1133 D C 0.691 177.061 176.300 0.116 0.000 1.138 1133 D CA 0.055 54.116 54.000 0.101 0.000 0.877 1133 D CB 0.146 40.997 40.800 0.084 0.000 1.187 1133 D HN 0.390 nan 8.370 nan 0.000 0.451 1134 F N 4.083 124.041 119.950 0.014 0.000 2.102 1134 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 1134 F C 2.049 177.855 175.800 0.009 0.000 1.105 1134 F CA 1.769 59.775 58.000 0.009 0.000 1.239 1134 F CB -0.467 38.537 39.000 0.006 0.000 0.991 1134 F HN 0.503 nan 8.300 nan 0.000 0.474 1135 A N -0.480 122.320 122.820 -0.034 0.000 1.883 1135 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 1135 A C 2.372 179.868 177.584 -0.147 0.000 1.186 1135 A CA 1.903 53.867 52.037 -0.123 0.000 0.624 1135 A CB -1.667 17.337 19.000 0.007 0.000 0.822 1135 A HN 0.569 nan 8.150 nan 0.000 0.444 1136 C N -1.131 118.125 119.300 -0.074 0.000 2.446 1136 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 1136 C C 3.031 177.968 174.990 -0.089 0.000 1.275 1136 C CA 1.456 60.440 59.018 -0.056 0.000 1.727 1136 C CB -1.540 26.197 27.740 -0.005 0.000 2.010 1136 C HN 0.652 nan 8.230 nan 0.000 0.486 1137 T N 0.619 115.104 114.554 -0.115 0.000 2.746 1137 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 1137 T C 1.813 176.395 174.700 -0.197 0.000 1.039 1137 T CA 2.147 64.172 62.100 -0.125 0.000 1.142 1137 T CB -0.497 68.316 68.868 -0.092 0.000 0.866 1137 T HN 0.588 nan 8.240 nan 0.000 0.444 1138 T N 1.996 116.339 114.554 -0.352 0.000 2.708 1138 T HA -0.005 4.344 4.350 -0.000 0.000 0.266 1138 T C 2.431 177.016 174.700 -0.192 0.000 1.037 1138 T CA 1.176 63.064 62.100 -0.354 0.000 1.146 1138 T CB -0.571 67.960 68.868 -0.561 0.000 0.865 1138 T HN 0.429 nan 8.240 nan 0.000 0.435 1139 A N 1.037 123.762 122.820 -0.158 0.000 1.933 1139 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 1139 A C 2.287 179.828 177.584 -0.072 0.000 1.175 1139 A CA 1.183 53.163 52.037 -0.095 0.000 0.628 1139 A CB -0.807 18.148 19.000 -0.075 0.000 0.814 1139 A HN 0.477 nan 8.150 nan 0.000 0.444 1140 L N -0.884 120.297 121.223 -0.070 0.000 2.056 1140 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 1140 L C 2.500 179.340 176.870 -0.050 0.000 1.078 1140 L CA 0.862 55.673 54.840 -0.048 0.000 0.749 1140 L CB -0.462 41.576 42.059 -0.036 0.000 0.901 1140 L HN 0.236 nan 8.230 nan 0.000 0.433 1141 V N -0.184 119.690 119.914 -0.067 0.000 2.358 1141 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 1141 V C 2.543 178.602 176.094 -0.058 0.000 1.047 1141 V CA 1.820 64.083 62.300 -0.061 0.000 1.035 1141 V CB -0.430 31.351 31.823 -0.069 0.000 0.658 1141 V HN 0.510 nan 8.190 nan 0.000 0.452 1142 E N 0.536 120.698 120.200 -0.063 0.000 2.058 1142 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 1142 E C 2.199 178.774 176.600 -0.041 0.000 0.997 1142 E CA 1.761 58.131 56.400 -0.051 0.000 0.801 1142 E CB -0.137 29.531 29.700 -0.054 0.000 0.746 1142 E HN 0.543 nan 8.360 nan 0.000 0.450 1143 A N 1.083 123.880 122.820 -0.039 0.000 1.929 1143 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 1143 A C 2.369 179.936 177.584 -0.028 0.000 1.176 1143 A CA 1.609 53.628 52.037 -0.029 0.000 0.628 1143 A CB -0.544 18.442 19.000 -0.025 0.000 0.816 1143 A HN 0.399 nan 8.150 nan 0.000 0.444 1144 A N 0.069 122.869 122.820 -0.035 0.000 1.877 1144 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 1144 A C 2.072 179.626 177.584 -0.050 0.000 1.186 1144 A CA 2.298 54.308 52.037 -0.044 0.000 0.620 1144 A CB -0.409 18.560 19.000 -0.051 0.000 0.822 1144 A HN 0.412 nan 8.150 nan 0.000 0.443 1145 K N 0.399 120.770 120.400 -0.047 0.000 2.097 1145 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 1145 K C 2.117 178.696 176.600 -0.035 0.000 1.049 1145 K CA 1.726 57.986 56.287 -0.044 0.000 0.933 1145 K CB -0.539 31.936 32.500 -0.042 0.000 0.717 1145 K HN 0.342 nan 8.250 nan 0.000 0.442 1146 S N 0.562 116.244 115.700 -0.030 0.000 2.387 1146 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 1146 S C 1.341 175.929 174.600 -0.020 0.000 1.035 1146 S CA 1.416 59.603 58.200 -0.023 0.000 1.014 1146 S CB -0.368 62.820 63.200 -0.020 0.000 0.836 1146 S HN 0.557 nan 8.310 nan 0.000 0.466 1147 I N -1.631 118.927 120.570 -0.021 0.000 3.904 1147 I HA 0.386 4.556 4.170 -0.000 0.000 0.333 1147 I C 1.017 177.119 176.117 -0.025 0.000 1.361 1147 I CA 0.540 61.830 61.300 -0.016 0.000 1.116 1147 I CB -1.073 36.925 38.000 -0.003 0.000 1.028 1147 I HN 0.318 nan 8.210 nan 0.000 0.398 1148 G N 1.941 110.721 108.800 -0.034 0.000 2.176 1148 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 1148 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 1148 G C 0.478 175.342 174.900 -0.060 0.000 1.024 1148 G CA 0.260 45.336 45.100 -0.040 0.000 0.755 1148 G HN 1.066 nan 8.290 nan 0.000 0.507 1149 A N -0.143 122.629 122.820 -0.081 0.000 2.407 1149 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 1149 A C 0.853 178.367 177.584 -0.116 0.000 1.082 1149 A CA 0.876 52.837 52.037 -0.127 0.000 0.785 1149 A CB 0.427 19.326 19.000 -0.168 0.000 1.020 1149 A HN 0.798 nan 8.150 nan 0.000 0.489 1150 T N 2.875 117.355 114.554 -0.123 0.000 2.737 1150 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 1150 T C 0.073 174.679 174.700 -0.156 0.000 0.922 1150 T CA 0.457 62.481 62.100 -0.126 0.000 1.079 1150 T CB 0.101 68.920 68.868 -0.082 0.000 0.892 1150 T HN 0.618 nan 8.240 nan 0.000 0.514 1151 T N 4.820 119.244 114.554 -0.218 0.000 2.807 1151 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 1151 T C -0.492 174.017 174.700 -0.319 0.000 0.993 1151 T CA -0.744 61.250 62.100 -0.177 0.000 0.970 1151 T CB 0.761 69.565 68.868 -0.106 0.000 0.950 1151 T HN 0.535 nan 8.240 nan 0.000 0.441 1152 H N 1.031 120.097 119.070 -0.007 0.000 2.524 1152 H HA 0.615 5.171 4.556 -0.000 0.000 0.353 1152 H C -0.967 174.363 175.328 0.003 0.000 1.136 1152 H CA -0.646 55.409 56.048 0.012 0.000 1.193 1152 H CB 2.027 31.801 29.762 0.020 0.000 1.558 1152 H HN 0.271 nan 8.280 nan 0.000 0.515 1153 V N 1.925 121.912 119.914 0.121 0.000 2.483 1153 V HA 0.666 4.786 4.120 -0.000 0.000 0.297 1153 V C 0.396 176.529 176.094 0.065 0.000 1.027 1153 V CA -0.359 61.980 62.300 0.065 0.000 0.855 1153 V CB 1.333 33.177 31.823 0.035 0.000 0.995 1153 V HN 1.101 nan 8.190 nan 0.000 0.424 1154 G N 3.011 111.838 108.800 0.045 0.000 2.393 1154 G HA2 0.514 4.474 3.960 -0.000 0.000 0.264 1154 G HA3 0.514 4.474 3.960 -0.000 0.000 0.264 1154 G C -0.939 173.966 174.900 0.008 0.000 1.221 1154 G CA 0.163 45.282 45.100 0.033 0.000 0.912 1154 G HN 1.228 nan 8.290 nan 0.000 0.483 1155 V N -1.318 118.593 119.914 -0.005 0.000 2.539 1155 V HA 0.839 4.958 4.120 -0.000 0.000 0.292 1155 V C -0.123 175.930 176.094 -0.068 0.000 1.045 1155 V CA -0.276 62.004 62.300 -0.032 0.000 0.945 1155 V CB 1.112 32.917 31.823 -0.029 0.000 0.993 1155 V HN 0.786 nan 8.190 nan 0.000 0.464 1156 T N 3.904 118.408 114.554 -0.084 0.000 2.829 1156 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 1156 T C 0.048 174.652 174.700 -0.159 0.000 0.999 1156 T CA 0.049 62.083 62.100 -0.110 0.000 0.983 1156 T CB 1.557 70.387 68.868 -0.064 0.000 0.968 1156 T HN 1.319 nan 8.240 nan 0.000 0.446 1157 A N 2.232 124.925 122.820 -0.212 0.000 2.301 1157 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 1157 A C 0.212 177.758 177.584 -0.063 0.000 1.185 1157 A CA -0.459 51.427 52.037 -0.252 0.000 0.830 1157 A CB 0.545 19.313 19.000 -0.386 0.000 1.112 1157 A HN 0.629 nan 8.150 nan 0.000 0.508 1158 S N 1.350 116.998 115.700 -0.087 0.000 2.659 1158 S HA 0.643 5.113 4.470 -0.000 0.000 0.312 1158 S C -0.375 174.215 174.600 -0.016 0.000 1.114 1158 S CA -0.327 57.860 58.200 -0.023 0.000 1.063 1158 S CB 0.846 64.028 63.200 -0.030 0.000 0.996 1158 S HN 1.017 nan 8.310 nan 0.000 0.478 1159 S N 2.378 118.086 115.700 0.013 0.000 2.709 1159 S HA 0.488 4.958 4.470 -0.000 0.000 0.302 1159 S C -0.084 174.530 174.600 0.023 0.000 1.127 1159 S CA -0.579 57.628 58.200 0.013 0.000 0.905 1159 S CB 1.307 64.509 63.200 0.004 0.000 1.151 1159 S HN 0.685 nan 8.310 nan 0.000 0.510 1160 D N 1.093 121.507 120.400 0.024 0.000 2.348 1160 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 1160 D C 0.501 176.828 176.300 0.045 0.000 0.998 1160 D CA 0.729 54.745 54.000 0.026 0.000 0.873 1160 D CB 0.198 41.009 40.800 0.019 0.000 0.925 1160 D HN 0.655 nan 8.370 nan 0.000 0.524 1161 T N -2.400 112.185 114.554 0.052 0.000 2.856 1161 T HA 0.274 4.624 4.350 -0.000 0.000 0.283 1161 T C 0.542 175.328 174.700 0.144 0.000 1.008 1161 T CA -0.852 61.300 62.100 0.087 0.000 0.997 1161 T CB 1.767 70.666 68.868 0.051 0.000 0.992 1161 T HN -0.218 nan 8.240 nan 0.000 0.454 1162 F N 0.900 120.869 119.950 0.033 0.000 2.262 1162 F HA 0.231 4.758 4.527 -0.000 0.000 0.292 1162 F C 1.194 176.964 175.800 -0.051 0.000 1.081 1162 F CA 0.214 58.222 58.000 0.014 0.000 1.355 1162 F CB -0.431 38.629 39.000 0.100 0.000 1.069 1162 F HN 0.688 nan 8.300 nan 0.000 0.506 1163 Y N 0.379 120.569 120.300 -0.184 0.000 2.217 1163 Y HA 0.148 4.698 4.550 -0.000 0.000 0.286 1163 Y C -0.465 175.292 175.900 -0.237 0.000 1.117 1163 Y CA 0.821 58.744 58.100 -0.295 0.000 1.113 1163 Y CB -2.055 36.289 38.460 -0.194 0.000 1.053 1163 Y HN -0.083 nan 8.280 nan 0.000 0.501 1164 P HA -0.078 nan 4.420 nan 0.000 0.219 1164 P C 0.760 177.980 177.300 -0.132 0.000 1.146 1164 P CA 1.837 64.887 63.100 -0.083 0.000 0.808 1164 P CB -0.129 31.544 31.700 -0.045 0.000 0.779 1165 G N -0.486 108.231 108.800 -0.138 0.000 3.882 1165 G HA2 0.093 4.053 3.960 -0.000 0.000 0.283 1165 G HA3 0.093 4.053 3.960 -0.000 0.000 0.283 1165 G C 0.437 175.052 174.900 -0.475 0.000 1.283 1165 G CA 0.067 45.047 45.100 -0.201 0.000 1.402 1165 G HN 0.248 nan 8.290 nan 0.000 0.618 1166 Q N 0.183 119.675 119.800 -0.514 0.000 1.690 1166 Q HA 0.016 4.356 4.340 -0.000 0.000 0.161 1166 Q C -0.341 175.448 176.000 -0.353 0.000 0.764 1166 Q CA -0.301 55.076 55.803 -0.711 0.000 0.793 1166 Q CB 0.362 28.746 28.738 -0.590 0.000 1.217 1166 Q HN 0.277 nan 8.270 nan 0.000 0.372 1167 E N 1.385 121.438 120.200 -0.245 0.000 2.689 1167 E HA -0.150 4.200 4.350 -0.000 0.000 0.165 1167 E C -1.401 175.123 176.600 -0.127 0.000 1.609 1167 E CA 0.531 56.849 56.400 -0.137 0.000 0.674 1167 E CB -0.322 29.381 29.700 0.005 0.000 1.103 1167 E HN 0.298 nan 8.360 nan 0.000 0.373 1168 R N 2.409 122.805 120.500 -0.174 0.000 2.576 1168 R HA 0.241 4.581 4.340 -0.000 0.000 0.283 1168 R C -0.154 176.124 176.300 -0.036 0.000 1.493 1168 R CA -0.547 55.514 56.100 -0.064 0.000 1.170 1168 R CB 0.327 30.596 30.300 -0.052 0.000 1.189 1168 R HN 0.142 nan 8.270 nan 0.000 0.542 1185 E N 1.896 122.063 120.200 -0.054 0.000 2.357 1185 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 1185 E C 0.656 177.205 176.600 -0.085 0.000 1.177 1185 E CA 0.394 56.782 56.400 -0.020 0.000 0.998 1185 E CB -0.170 29.533 29.700 0.005 0.000 1.106 1185 E HN 0.523 nan 8.360 nan 0.000 0.470 1186 E N -0.445 119.606 120.200 -0.247 0.000 2.158 1186 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 1186 E C 1.689 178.143 176.600 -0.244 0.000 0.982 1186 E CA 0.604 56.796 56.400 -0.347 0.000 0.823 1186 E CB -0.209 29.119 29.700 -0.619 0.000 0.766 1186 E HN 0.531 nan 8.360 nan 0.000 0.468 1187 W N 1.753 123.070 121.300 0.028 0.000 2.388 1187 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 1187 W C 2.584 179.075 176.519 -0.046 0.000 1.212 1187 W CA 0.412 57.752 57.345 -0.009 0.000 1.271 1187 W CB -0.270 29.178 29.460 -0.019 0.000 1.126 1187 W HN 0.147 nan 8.180 nan 0.000 0.535 1188 Q N 1.057 120.943 119.800 0.144 0.000 2.061 1188 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 1188 Q C 2.393 178.426 176.000 0.054 0.000 0.984 1188 Q CA 2.200 58.041 55.803 0.062 0.000 0.846 1188 Q CB -0.461 28.299 28.738 0.038 0.000 0.902 1188 Q HN 0.223 nan 8.270 nan 0.000 0.421 1189 A N 0.272 123.114 122.820 0.036 0.000 2.019 1189 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 1189 A C 1.836 179.445 177.584 0.042 0.000 1.164 1189 A CA 1.434 53.485 52.037 0.024 0.000 0.644 1189 A CB -0.375 18.620 19.000 -0.007 0.000 0.805 1189 A HN 0.498 nan 8.150 nan 0.000 0.449 1190 M N -1.534 118.112 119.600 0.076 0.000 2.495 1190 M HA 0.196 4.675 4.480 -0.000 0.000 0.237 1190 M C 1.243 177.603 176.300 0.100 0.000 1.131 1190 M CA 0.756 56.119 55.300 0.105 0.000 1.032 1190 M CB 0.411 33.120 32.600 0.182 0.000 1.513 1190 M HN 0.602 nan 8.290 nan 0.000 0.488 1191 G N 0.650 109.500 108.800 0.083 0.000 2.141 1191 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.242 1191 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.242 1191 G C 0.030 174.953 174.900 0.038 0.000 0.982 1191 G CA -0.311 44.828 45.100 0.064 0.000 0.662 1191 G HN 0.285 nan 8.290 nan 0.000 0.527 1192 V N 1.870 121.806 119.914 0.038 0.000 2.599 1192 V HA 0.159 4.279 4.120 -0.000 0.000 0.300 1192 V C 1.916 177.946 176.094 -0.106 0.000 1.034 1192 V CA 1.128 63.404 62.300 -0.040 0.000 1.115 1192 V CB 1.146 32.934 31.823 -0.058 0.000 0.934 1192 V HN 0.421 nan 8.190 nan 0.000 0.485 1193 M N 3.361 122.887 119.600 -0.124 0.000 2.193 1193 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 1193 M C 0.685 176.864 176.300 -0.201 0.000 1.071 1193 M CA 1.200 56.408 55.300 -0.153 0.000 1.140 1193 M CB -0.048 32.485 32.600 -0.111 0.000 1.369 1193 M HN 0.948 nan 8.290 nan 0.000 0.423 1194 N N -1.739 116.823 118.700 -0.230 0.000 3.046 1194 N HA 0.191 4.930 4.740 -0.000 0.000 0.243 1194 N C -1.993 173.360 175.510 -0.260 0.000 1.452 1194 N CA -0.662 52.257 53.050 -0.219 0.000 0.882 1194 N CB 1.171 39.602 38.487 -0.093 0.000 1.425 1194 N HN -0.097 nan 8.380 nan 0.000 0.517 1195 Y N -0.333 119.951 120.300 -0.026 0.000 2.393 1195 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 1195 Y C 0.262 176.164 175.900 0.004 0.000 0.988 1195 Y CA -0.246 57.839 58.100 -0.025 0.000 1.078 1195 Y CB 1.631 40.086 38.460 -0.008 0.000 1.203 1195 Y HN 0.818 nan 8.280 nan 0.000 0.453 1196 E N -0.116 120.188 120.200 0.174 0.000 2.343 1196 E HA 0.494 4.844 4.350 -0.000 0.000 0.257 1196 E C -0.971 175.675 176.600 0.076 0.000 1.079 1196 E CA -0.696 55.772 56.400 0.113 0.000 0.891 1196 E CB 1.032 30.768 29.700 0.059 0.000 1.732 1196 E HN 0.431 nan 8.360 nan 0.000 0.465 1197 M N -0.703 118.920 119.600 0.039 0.000 2.279 1197 M HA 0.324 4.804 4.480 -0.000 0.000 0.306 1197 M C 0.184 176.485 176.300 0.003 0.000 0.965 1197 M CA 0.291 55.605 55.300 0.023 0.000 1.038 1197 M CB 0.669 33.280 32.600 0.018 0.000 1.636 1197 M HN 0.504 nan 8.290 nan 0.000 0.574 1198 E N -0.464 119.733 120.200 -0.004 0.000 2.421 1198 E HA 0.056 4.406 4.350 -0.000 0.000 0.209 1198 E C 1.896 178.482 176.600 -0.024 0.000 0.871 1198 E CA 0.740 57.132 56.400 -0.015 0.000 1.064 1198 E CB 0.316 30.006 29.700 -0.016 0.000 1.075 1198 E HN 0.313 nan 8.360 nan 0.000 0.513 1199 S N 0.869 116.558 115.700 -0.019 0.000 2.382 1199 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 1199 S C 2.209 176.792 174.600 -0.029 0.000 1.027 1199 S CA 0.956 59.142 58.200 -0.024 0.000 0.991 1199 S CB -0.281 62.909 63.200 -0.017 0.000 0.823 1199 S HN 0.226 nan 8.310 nan 0.000 0.469 1200 A N 2.082 124.888 122.820 -0.023 0.000 1.865 1200 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 1200 A C 2.478 180.052 177.584 -0.017 0.000 1.191 1200 A CA 2.245 54.274 52.037 -0.014 0.000 0.623 1200 A CB -1.794 17.201 19.000 -0.008 0.000 0.826 1200 A HN 0.596 nan 8.150 nan 0.000 0.444 1201 T N 0.511 115.048 114.554 -0.028 0.000 2.652 1201 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 1201 T C 1.887 176.489 174.700 -0.164 0.000 1.039 1201 T CA 1.301 63.367 62.100 -0.057 0.000 1.153 1201 T CB -0.461 68.386 68.868 -0.036 0.000 0.863 1201 T HN 0.321 nan 8.240 nan 0.000 0.428 1202 L N 0.841 121.978 121.223 -0.144 0.000 1.989 1202 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 1202 L C 2.366 179.133 176.870 -0.171 0.000 1.071 1202 L CA 1.896 56.622 54.840 -0.190 0.000 0.749 1202 L CB -0.705 41.280 42.059 -0.123 0.000 0.890 1202 L HN 0.339 nan 8.230 nan 0.000 0.431 1203 L N -0.838 120.333 121.223 -0.087 0.000 2.027 1203 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 1203 L C 2.515 179.372 176.870 -0.021 0.000 1.074 1203 L CA 1.663 56.481 54.840 -0.037 0.000 0.745 1203 L CB -1.005 41.054 42.059 0.001 0.000 0.898 1203 L HN 0.274 nan 8.230 nan 0.000 0.433 1204 T N 0.709 115.250 114.554 -0.022 0.000 2.708 1204 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 1204 T C 1.861 176.471 174.700 -0.150 0.000 1.037 1204 T CA 1.940 64.050 62.100 0.018 0.000 1.146 1204 T CB -0.281 68.623 68.868 0.059 0.000 0.865 1204 T HN 0.444 nan 8.240 nan 0.000 0.435 1205 M N 0.268 119.636 119.600 -0.386 0.000 2.213 1205 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 1205 M C 2.124 178.160 176.300 -0.440 0.000 1.062 1205 M CA 1.541 56.379 55.300 -0.771 0.000 1.105 1205 M CB -0.988 30.724 32.600 -1.481 0.000 1.385 1205 M HN 0.198 nan 8.290 nan 0.000 0.417 1206 C N 1.112 120.247 119.300 -0.276 0.000 2.522 1206 C HA 0.263 4.723 4.460 -0.000 0.000 0.280 1206 C C 3.260 178.236 174.990 -0.024 0.000 1.303 1206 C CA 0.749 59.684 59.018 -0.138 0.000 1.709 1206 C CB -1.011 26.674 27.740 -0.091 0.000 2.071 1206 C HN 0.757 nan 8.230 nan 0.000 0.492 1207 A N 1.251 124.091 122.820 0.032 0.000 2.019 1207 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 1207 A C 2.147 179.840 177.584 0.181 0.000 1.164 1207 A CA 2.150 54.280 52.037 0.154 0.000 0.644 1207 A CB -0.614 18.543 19.000 0.261 0.000 0.805 1207 A HN 0.705 nan 8.150 nan 0.000 0.449 1208 S N -1.926 113.765 115.700 -0.014 0.000 2.575 1208 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 1208 S C 0.933 175.483 174.600 -0.084 0.000 0.966 1208 S CA 0.286 58.360 58.200 -0.210 0.000 0.911 1208 S CB 0.088 62.938 63.200 -0.583 0.000 0.780 1208 S HN 0.629 nan 8.310 nan 0.000 0.514 1209 Q N 0.251 120.032 119.800 -0.031 0.000 2.086 1209 Q HA 0.335 4.675 4.340 -0.000 0.000 0.220 1209 Q C 0.550 176.567 176.000 0.028 0.000 0.792 1209 Q CA 0.045 55.847 55.803 -0.002 0.000 1.062 1209 Q CB 1.094 29.824 28.738 -0.013 0.000 1.198 1209 Q HN 0.636 nan 8.270 nan 0.000 0.466 1210 G N 1.524 110.351 108.800 0.045 0.000 2.176 1210 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 1210 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 1210 G C -0.201 174.741 174.900 0.071 0.000 1.024 1210 G CA 0.250 45.386 45.100 0.059 0.000 0.755 1210 G HN 0.248 nan 8.290 nan 0.000 0.507 1211 L N -0.725 120.546 121.223 0.079 0.000 2.342 1211 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 1211 L C 0.864 177.810 176.870 0.128 0.000 1.008 1211 L CA -1.219 53.699 54.840 0.129 0.000 0.818 1211 L CB 1.555 43.727 42.059 0.188 0.000 1.296 1211 L HN 0.062 nan 8.230 nan 0.000 0.427 1212 R N 1.596 122.183 120.500 0.145 0.000 2.349 1212 R HA 0.802 5.142 4.340 -0.000 0.000 0.299 1212 R C -0.722 175.676 176.300 0.163 0.000 1.027 1212 R CA -0.554 55.618 56.100 0.119 0.000 0.958 1212 R CB 1.574 31.922 30.300 0.079 0.000 1.047 1212 R HN 0.712 nan 8.270 nan 0.000 0.468 1213 A N 1.194 124.083 122.820 0.115 0.000 2.486 1213 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 1213 A C -0.810 176.814 177.584 0.067 0.000 1.048 1213 A CA -0.614 51.491 52.037 0.114 0.000 0.696 1213 A CB 2.206 21.249 19.000 0.071 0.000 1.278 1213 A HN 0.768 nan 8.150 nan 0.000 0.405 1214 G N -0.220 108.616 108.800 0.060 0.000 2.605 1214 G HA2 0.726 4.686 3.960 -0.000 0.000 0.296 1214 G HA3 0.726 4.686 3.960 -0.000 0.000 0.296 1214 G C -1.125 173.792 174.900 0.029 0.000 1.304 1214 G CA -0.538 44.581 45.100 0.030 0.000 0.941 1214 G HN 1.330 nan 8.290 nan 0.000 0.475 1215 M N 1.461 121.071 119.600 0.016 0.000 2.322 1215 M HA 0.705 5.185 4.480 -0.000 0.000 0.286 1215 M C -1.955 174.351 176.300 0.011 0.000 1.111 1215 M CA -0.698 54.610 55.300 0.014 0.000 0.941 1215 M CB 2.129 34.734 32.600 0.008 0.000 1.671 1215 M HN 0.738 nan 8.290 nan 0.000 0.470 1216 V N 3.929 123.852 119.914 0.015 0.000 2.925 1216 V HA 1.049 5.169 4.120 -0.000 0.000 0.311 1216 V C -1.607 174.503 176.094 0.027 0.000 1.104 1216 V CA 0.133 62.444 62.300 0.019 0.000 0.954 1216 V CB 2.031 33.865 31.823 0.018 0.000 1.022 1216 V HN 1.227 nan 8.190 nan 0.000 0.427 1217 A N 3.605 126.446 122.820 0.036 0.000 2.515 1217 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 1217 A C -0.256 177.376 177.584 0.079 0.000 1.059 1217 A CA -0.141 51.923 52.037 0.045 0.000 0.698 1217 A CB 1.889 20.907 19.000 0.030 0.000 1.289 1217 A HN 1.552 nan 8.150 nan 0.000 0.404 1218 G N 0.051 108.916 108.800 0.109 0.000 2.348 1218 G HA2 0.527 4.487 3.960 -0.000 0.000 0.312 1218 G HA3 0.527 4.487 3.960 -0.000 0.000 0.312 1218 G C -0.532 174.439 174.900 0.119 0.000 1.126 1218 G CA -0.369 44.852 45.100 0.201 0.000 0.865 1218 G HN 0.912 nan 8.290 nan 0.000 0.474 1219 V N 3.703 123.686 119.914 0.115 0.000 2.427 1219 V HA 0.147 4.267 4.120 -0.000 0.000 0.268 1219 V C 0.941 177.074 176.094 0.066 0.000 1.046 1219 V CA 0.100 62.437 62.300 0.062 0.000 0.970 1219 V CB 0.969 32.810 31.823 0.030 0.000 1.001 1219 V HN 0.757 nan 8.190 nan 0.000 0.476 1220 I N 4.252 124.849 120.570 0.044 0.000 4.035 1220 I HA 0.245 4.415 4.170 -0.000 0.000 0.321 1220 I C 0.257 176.391 176.117 0.029 0.000 1.289 1220 I CA 0.737 62.058 61.300 0.035 0.000 1.236 1220 I CB 1.340 39.356 38.000 0.026 0.000 1.076 1220 I HN 0.467 nan 8.210 nan 0.000 0.418 1221 V N 0.436 120.365 119.914 0.025 0.000 3.120 1221 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 1221 V C -1.885 174.212 176.094 0.005 0.000 1.238 1221 V CA -0.527 61.783 62.300 0.017 0.000 1.008 1221 V CB 2.554 34.389 31.823 0.020 0.000 1.064 1221 V HN 0.199 nan 8.190 nan 0.000 0.434 1222 N N 3.445 122.143 118.700 -0.003 0.000 2.503 1222 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 1222 N C 0.275 175.780 175.510 -0.009 0.000 1.096 1222 N CA -0.569 52.471 53.050 -0.016 0.000 0.936 1222 N CB 2.231 40.695 38.487 -0.038 0.000 1.570 1222 N HN 0.658 nan 8.380 nan 0.000 0.504 1223 R N 0.662 121.159 120.500 -0.004 0.000 2.341 1223 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 1223 R C -0.164 176.136 176.300 0.001 0.000 1.082 1223 R CA 0.921 57.023 56.100 0.003 0.000 1.017 1223 R CB -0.015 30.293 30.300 0.014 0.000 0.860 1223 R HN 0.464 nan 8.270 nan 0.000 0.473 1224 T N 1.182 115.731 114.554 -0.009 0.000 3.250 1224 T HA 0.211 4.561 4.350 -0.000 0.000 0.391 1224 T C -0.336 174.358 174.700 -0.009 0.000 1.502 1224 T CA -0.641 61.455 62.100 -0.008 0.000 1.320 1224 T CB 0.705 69.566 68.868 -0.012 0.000 1.102 1224 T HN 0.237 nan 8.240 nan 0.000 0.610 1238 E N 0.498 120.405 120.200 -0.488 0.000 2.603 1238 E HA 0.448 4.798 4.350 -0.000 0.000 0.224 1238 E C 1.524 177.858 176.600 -0.444 0.000 0.896 1238 E CA 0.516 56.607 56.400 -0.515 0.000 1.224 1238 E CB -0.007 29.566 29.700 -0.210 0.000 1.206 1238 E HN 0.168 nan 8.360 nan 0.000 0.576 1239 S N 0.663 116.160 115.700 -0.338 0.000 2.419 1239 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 1239 S C 1.468 175.990 174.600 -0.130 0.000 1.016 1239 S CA 1.429 59.520 58.200 -0.182 0.000 0.974 1239 S CB -0.540 62.596 63.200 -0.106 0.000 0.786 1239 S HN 0.719 nan 8.310 nan 0.000 0.492 1240 H N 1.361 120.422 119.070 -0.015 0.000 2.353 1240 H HA 0.191 4.747 4.556 -0.000 0.000 0.300 1240 H C 2.073 177.392 175.328 -0.015 0.000 1.090 1240 H CA 1.232 57.272 56.048 -0.014 0.000 1.327 1240 H CB -1.080 28.677 29.762 -0.009 0.000 1.383 1240 H HN 0.288 nan 8.280 nan 0.000 0.508 1241 A N 1.265 124.265 122.820 0.301 0.000 1.933 1241 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 1241 A C 2.660 180.278 177.584 0.057 0.000 1.175 1241 A CA 1.727 53.882 52.037 0.196 0.000 0.628 1241 A CB -0.997 18.091 19.000 0.147 0.000 0.814 1241 A HN 0.329 nan 8.150 nan 0.000 0.444 1242 V N 0.480 120.393 119.914 -0.001 0.000 2.295 1242 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 1242 V C 2.464 178.551 176.094 -0.011 0.000 1.049 1242 V CA 2.487 64.773 62.300 -0.023 0.000 1.024 1242 V CB -0.697 31.092 31.823 -0.057 0.000 0.648 1242 V HN 0.675 nan 8.190 nan 0.000 0.447 1243 K N 0.076 120.478 120.400 0.003 0.000 2.057 1243 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 1243 K C 2.011 178.617 176.600 0.009 0.000 1.049 1243 K CA 1.589 57.879 56.287 0.005 0.000 0.931 1243 K CB -0.372 32.138 32.500 0.015 0.000 0.714 1243 K HN 0.359 nan 8.250 nan 0.000 0.440 1244 I N 0.904 121.489 120.570 0.026 0.000 2.179 1244 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 1244 I C 2.400 178.520 176.117 0.004 0.000 1.088 1244 I CA 0.952 62.262 61.300 0.016 0.000 1.357 1244 I CB -0.298 37.719 38.000 0.029 0.000 1.051 1244 I HN -0.005 nan 8.210 nan 0.000 0.409 1245 V N 0.471 120.389 119.914 0.006 0.000 2.407 1245 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 1245 V C 2.356 178.445 176.094 -0.009 0.000 1.055 1245 V CA 1.677 63.977 62.300 -0.001 0.000 1.049 1245 V CB 0.091 31.916 31.823 0.002 0.000 0.662 1245 V HN 0.220 nan 8.190 nan 0.000 0.455 1246 V N -0.273 119.634 119.914 -0.011 0.000 2.307 1246 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 1246 V C 2.573 178.659 176.094 -0.015 0.000 1.045 1246 V CA 1.941 64.231 62.300 -0.015 0.000 1.024 1246 V CB -0.652 31.159 31.823 -0.019 0.000 0.651 1246 V HN 0.522 nan 8.190 nan 0.000 0.449 1247 E N 0.257 120.450 120.200 -0.013 0.000 2.204 1247 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 1247 E C 2.246 178.835 176.600 -0.019 0.000 0.989 1247 E CA 1.248 57.639 56.400 -0.014 0.000 0.824 1247 E CB -0.429 29.264 29.700 -0.012 0.000 0.756 1247 E HN 0.573 nan 8.360 nan 0.000 0.477 1248 A N 1.446 124.254 122.820 -0.019 0.000 1.873 1248 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 1248 A C 2.443 180.012 177.584 -0.026 0.000 1.186 1248 A CA 1.806 53.828 52.037 -0.025 0.000 0.616 1248 A CB -0.661 18.324 19.000 -0.024 0.000 0.823 1248 A HN 0.256 nan 8.150 nan 0.000 0.442 1249 A N -0.163 122.643 122.820 -0.022 0.000 1.903 1249 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 1249 A C 2.266 179.835 177.584 -0.025 0.000 1.191 1249 A CA 2.066 54.088 52.037 -0.025 0.000 0.638 1249 A CB -0.627 18.359 19.000 -0.023 0.000 0.823 1249 A HN 0.548 nan 8.150 nan 0.000 0.451 1250 R N -0.634 119.853 120.500 -0.021 0.000 2.103 1250 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 1250 R C 2.164 178.452 176.300 -0.020 0.000 1.142 1250 R CA 1.645 57.733 56.100 -0.019 0.000 0.960 1250 R CB -0.200 30.091 30.300 -0.015 0.000 0.858 1250 R HN 0.475 nan 8.270 nan 0.000 0.439 1251 R N 0.228 120.714 120.500 -0.023 0.000 2.237 1251 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 1251 R C 1.840 178.125 176.300 -0.025 0.000 1.080 1251 R CA 0.775 56.860 56.100 -0.024 0.000 0.995 1251 R CB -0.251 30.030 30.300 -0.031 0.000 0.875 1251 R HN 0.347 nan 8.270 nan 0.000 0.462 1252 L N 0.508 121.716 121.223 -0.026 0.000 2.640 1252 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 1252 L C 0.845 177.701 176.870 -0.024 0.000 1.123 1252 L CA -0.111 54.714 54.840 -0.025 0.000 0.900 1252 L CB 0.057 42.099 42.059 -0.029 0.000 1.146 1252 L HN -0.045 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 1253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502