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 1rxs_1_E DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX MKQTESHAVK 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 0.000 174.594 174.600 -0.010 0.000 1.055 1004 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1004 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 1005 D N 1.593 121.993 120.400 -0.001 0.000 2.333 1005 D HA 0.144 4.784 4.640 0.000 0.000 0.208 1005 D C 0.989 177.303 176.300 0.024 0.000 0.984 1005 D CA 1.309 55.316 54.000 0.012 0.000 0.873 1005 D CB 0.470 41.278 40.800 0.012 0.000 0.935 1005 D HN 0.581 nan 8.370 nan 0.000 0.521 1006 V N -2.219 117.706 119.914 0.018 0.000 2.914 1006 V HA 0.385 4.505 4.120 0.000 0.000 0.314 1006 V C 0.735 176.849 176.094 0.033 0.000 1.084 1006 V CA -1.023 61.302 62.300 0.042 0.000 0.963 1006 V CB 1.821 33.663 31.823 0.031 0.000 1.025 1006 V HN -0.149 nan 8.190 nan 0.000 0.432 1007 F N 1.421 121.310 119.950 -0.102 0.000 2.206 1007 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 1007 F C 1.813 177.407 175.800 -0.344 0.000 1.090 1007 F CA 2.280 60.139 58.000 -0.235 0.000 1.323 1007 F CB -0.063 38.761 39.000 -0.293 0.000 1.028 1007 F HN 0.835 nan 8.300 nan 0.000 0.492 1008 H N -1.236 117.718 119.070 -0.194 0.000 2.460 1008 H HA 0.233 4.789 4.556 -0.000 0.000 0.297 1008 H C 2.079 177.283 175.328 -0.206 0.000 1.023 1008 H CA 0.991 56.881 56.048 -0.264 0.000 1.321 1008 H CB -0.184 29.457 29.762 -0.202 0.000 1.455 1008 H HN 0.102 nan 8.280 nan 0.000 0.539 1009 L N -0.018 121.155 121.223 -0.084 0.000 2.291 1009 L HA 0.087 4.427 4.340 0.000 0.000 0.214 1009 L C 0.962 177.888 176.870 0.094 0.000 1.120 1009 L CA 0.683 55.520 54.840 -0.005 0.000 0.799 1009 L CB -0.449 41.582 42.059 -0.047 0.000 0.925 1009 L HN 0.537 nan 8.230 nan 0.000 0.446 1010 G N 1.440 110.193 108.800 -0.078 0.000 2.314 1010 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 1010 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 1010 G C -0.274 174.647 174.900 0.035 0.000 1.059 1010 G CA 0.111 45.147 45.100 -0.107 0.000 0.982 1010 G HN 0.257 nan 8.290 nan 0.000 0.505 1011 L N -0.399 120.831 121.223 0.012 0.000 2.333 1011 L HA 0.874 5.214 4.340 0.000 0.000 0.263 1011 L C 0.648 177.522 176.870 0.007 0.000 1.014 1011 L CA -0.643 54.210 54.840 0.021 0.000 0.820 1011 L CB 2.518 44.594 42.059 0.030 0.000 1.352 1011 L HN 0.391 nan 8.230 nan 0.000 0.421 1012 T N -3.177 111.381 114.554 0.006 0.000 2.912 1012 T HA 0.313 4.663 4.350 0.000 0.000 0.288 1012 T C 0.564 175.267 174.700 0.005 0.000 1.030 1012 T CA -0.806 61.296 62.100 0.004 0.000 1.020 1012 T CB 2.202 71.070 68.868 0.000 0.000 1.056 1012 T HN 0.612 nan 8.240 nan 0.000 0.480 1013 K N 1.152 121.556 120.400 0.006 0.000 2.127 1013 K HA -0.210 4.110 4.320 0.000 0.000 0.208 1013 K C 2.151 178.752 176.600 0.001 0.000 1.047 1013 K CA 1.769 58.059 56.287 0.005 0.000 0.927 1013 K CB -0.262 32.242 32.500 0.006 0.000 0.716 1013 K HN 0.632 nan 8.250 nan 0.000 0.450 1014 N N 0.709 119.408 118.700 -0.000 0.000 2.104 1014 N HA -0.176 4.564 4.740 0.000 0.000 0.190 1014 N C 1.029 176.536 175.510 -0.005 0.000 1.024 1014 N CA 1.580 54.629 53.050 -0.003 0.000 0.853 1014 N CB -0.213 38.272 38.487 -0.004 0.000 1.008 1014 N HN 0.295 nan 8.380 nan 0.000 0.424 1015 D N 0.623 121.019 120.400 -0.005 0.000 2.228 1015 D HA -0.135 4.505 4.640 0.000 0.000 0.203 1015 D C 1.745 178.041 176.300 -0.006 0.000 0.988 1015 D CA 0.598 54.592 54.000 -0.009 0.000 0.864 1015 D CB -0.003 40.793 40.800 -0.007 0.000 0.928 1015 D HN 0.226 nan 8.370 nan 0.000 0.469 1016 L N 0.428 121.650 121.223 -0.002 0.000 2.418 1016 L HA 0.022 4.362 4.340 0.000 0.000 0.218 1016 L C 0.743 177.610 176.870 -0.005 0.000 1.125 1016 L CA 0.544 55.382 54.840 -0.002 0.000 0.835 1016 L CB -0.242 41.815 42.059 -0.004 0.000 0.953 1016 L HN 0.009 nan 8.230 nan 0.000 0.454 1017 Q N -0.329 119.467 119.800 -0.005 0.000 2.434 1017 Q HA -0.291 4.049 4.340 0.000 0.000 0.299 1017 Q C 1.118 177.114 176.000 -0.007 0.000 1.286 1017 Q CA 0.511 56.310 55.803 -0.006 0.000 0.872 1017 Q CB -2.504 26.231 28.738 -0.005 0.000 1.193 1017 Q HN 0.610 nan 8.270 nan 0.000 0.466 1018 G N -1.534 107.260 108.800 -0.009 0.000 2.159 1018 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 1018 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 1018 G C 0.354 175.243 174.900 -0.019 0.000 0.977 1018 G CA 0.304 45.397 45.100 -0.012 0.000 0.652 1018 G HN 1.257 nan 8.290 nan 0.000 0.531 1019 A N 0.104 122.911 122.820 -0.022 0.000 2.561 1019 A HA 0.565 4.885 4.320 0.000 0.000 0.234 1019 A C 1.488 179.039 177.584 -0.054 0.000 1.055 1019 A CA 1.929 53.945 52.037 -0.035 0.000 0.756 1019 A CB 0.204 19.185 19.000 -0.031 0.000 0.986 1019 A HN 1.735 nan 8.150 nan 0.000 0.505 1020 T N -0.160 114.350 114.554 -0.074 0.000 3.087 1020 T HA 0.405 4.755 4.350 0.000 0.000 0.283 1020 T C 0.020 174.617 174.700 -0.172 0.000 0.956 1020 T CA 0.076 62.114 62.100 -0.104 0.000 0.894 1020 T CB -0.501 68.326 68.868 -0.068 0.000 1.160 1020 T HN 0.597 nan 8.240 nan 0.000 0.532 1021 L N 1.664 122.790 121.223 -0.162 0.000 2.365 1021 L HA 0.889 5.229 4.340 0.000 0.000 0.273 1021 L C -1.432 175.319 176.870 -0.197 0.000 1.000 1021 L CA -0.970 53.751 54.840 -0.200 0.000 0.819 1021 L CB 1.869 43.858 42.059 -0.116 0.000 1.284 1021 L HN 0.225 nan 8.230 nan 0.000 0.418 1022 A N 5.723 128.380 122.820 -0.271 0.000 2.374 1022 A HA 0.689 5.009 4.320 0.000 0.000 0.305 1022 A C -1.008 176.548 177.584 -0.047 0.000 1.053 1022 A CA -0.535 51.412 52.037 -0.150 0.000 0.726 1022 A CB 1.115 20.009 19.000 -0.177 0.000 1.229 1022 A HN 0.674 nan 8.150 nan 0.000 0.431 1023 I N 2.715 123.289 120.570 0.006 0.000 2.325 1023 I HA 0.346 4.516 4.170 0.000 0.000 0.291 1023 I C -0.175 175.985 176.117 0.073 0.000 1.019 1023 I CA -0.589 60.733 61.300 0.036 0.000 1.302 1023 I CB 1.671 39.681 38.000 0.017 0.000 1.401 1023 I HN 0.462 nan 8.210 nan 0.000 0.485 1024 V N 5.909 125.883 119.914 0.100 0.000 2.266 1024 V HA 0.495 4.615 4.120 0.000 0.000 0.271 1024 V C -2.482 173.660 176.094 0.080 0.000 1.032 1024 V CA -1.908 60.463 62.300 0.118 0.000 0.806 1024 V CB 0.329 32.260 31.823 0.180 0.000 1.052 1024 V HN 0.462 nan 8.190 nan 0.000 0.449 1025 P HA 0.311 nan 4.420 nan 0.000 0.276 1025 P C 0.957 178.281 177.300 0.040 0.000 1.261 1025 P CA 0.240 63.361 63.100 0.036 0.000 0.800 1025 P CB 1.772 33.481 31.700 0.016 0.000 1.066 1026 G N -0.426 108.387 108.800 0.021 0.000 2.426 1026 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 1026 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 1026 G C 0.227 175.123 174.900 -0.007 0.000 1.156 1026 G CA 0.448 45.554 45.100 0.011 0.000 0.802 1026 G HN 0.526 nan 8.290 nan 0.000 0.534 1027 D N 0.310 120.703 120.400 -0.012 0.000 2.317 1027 D HA 0.283 4.923 4.640 0.000 0.000 0.234 1027 D C -1.200 175.088 176.300 -0.019 0.000 1.112 1027 D CA -2.572 51.411 54.000 -0.027 0.000 0.840 1027 D CB 2.111 42.891 40.800 -0.033 0.000 1.078 1027 D HN -0.054 nan 8.370 nan 0.000 0.486 1028 P HA -0.153 nan 4.420 nan 0.000 0.217 1028 P C 0.541 177.840 177.300 -0.001 0.000 1.148 1028 P CA 1.006 64.109 63.100 0.005 0.000 0.834 1028 P CB 0.415 32.110 31.700 -0.008 0.000 0.783 1029 D N -1.151 119.236 120.400 -0.022 0.000 2.312 1029 D HA -0.082 4.558 4.640 0.000 0.000 0.211 1029 D C 1.964 178.226 176.300 -0.063 0.000 0.964 1029 D CA 0.563 54.543 54.000 -0.033 0.000 0.877 1029 D CB -0.164 40.617 40.800 -0.032 0.000 0.924 1029 D HN 0.198 nan 8.370 nan 0.000 0.515 1030 R N 0.648 121.111 120.500 -0.061 0.000 2.280 1030 R HA 0.039 4.379 4.340 0.000 0.000 0.195 1030 R C 1.916 178.146 176.300 -0.117 0.000 0.935 1030 R CA 0.040 56.093 56.100 -0.078 0.000 1.033 1030 R CB 0.327 30.597 30.300 -0.050 0.000 0.964 1030 R HN -0.000 nan 8.270 nan 0.000 0.489 1031 V N 1.006 120.849 119.914 -0.117 0.000 2.295 1031 V HA -0.252 3.868 4.120 0.000 0.000 0.246 1031 V C 2.319 178.163 176.094 -0.416 0.000 1.049 1031 V CA 2.115 64.321 62.300 -0.157 0.000 1.024 1031 V CB -0.427 31.378 31.823 -0.030 0.000 0.648 1031 V HN 0.417 nan 8.190 nan 0.000 0.447 1032 E N 0.246 120.064 120.200 -0.637 0.000 2.077 1032 E HA -0.286 4.064 4.350 0.000 0.000 0.193 1032 E C 2.223 178.441 176.600 -0.636 0.000 0.989 1032 E CA 1.518 57.254 56.400 -1.106 0.000 0.800 1032 E CB -0.050 29.102 29.700 -0.913 0.000 0.746 1032 E HN 0.573 nan 8.360 nan 0.000 0.452 1033 K N 0.261 120.446 120.400 -0.358 0.000 2.032 1033 K HA -0.153 4.167 4.320 0.000 0.000 0.209 1033 K C 2.141 178.624 176.600 -0.194 0.000 1.048 1033 K CA 1.778 57.931 56.287 -0.224 0.000 0.927 1033 K CB -0.157 32.258 32.500 -0.142 0.000 0.712 1033 K HN 0.209 nan 8.250 nan 0.000 0.441 1034 I N 0.608 121.067 120.570 -0.186 0.000 2.163 1034 I HA -0.276 3.894 4.170 0.000 0.000 0.240 1034 I C 2.436 178.474 176.117 -0.132 0.000 1.081 1034 I CA 1.192 62.417 61.300 -0.125 0.000 1.353 1034 I CB -0.406 37.541 38.000 -0.089 0.000 1.054 1034 I HN 0.163 nan 8.210 nan 0.000 0.407 1035 A N 0.803 123.505 122.820 -0.197 0.000 1.948 1035 A HA -0.229 4.091 4.320 0.000 0.000 0.220 1035 A C 2.461 179.981 177.584 -0.106 0.000 1.177 1035 A CA 1.978 53.937 52.037 -0.131 0.000 0.636 1035 A CB -0.928 17.978 19.000 -0.158 0.000 0.815 1035 A HN 0.463 nan 8.150 nan 0.000 0.449 1036 A N -1.246 121.462 122.820 -0.187 0.000 2.178 1036 A HA 0.093 4.413 4.320 0.000 0.000 0.218 1036 A C 1.648 179.195 177.584 -0.062 0.000 1.157 1036 A CA 1.244 53.211 52.037 -0.117 0.000 0.689 1036 A CB -0.326 18.583 19.000 -0.153 0.000 0.787 1036 A HN 0.370 nan 8.150 nan 0.000 0.465 1037 L N -1.179 120.007 121.223 -0.061 0.000 2.554 1037 L HA 0.251 4.591 4.340 0.000 0.000 0.226 1037 L C 1.002 177.858 176.870 -0.022 0.000 1.137 1037 L CA 0.883 55.699 54.840 -0.039 0.000 0.863 1037 L CB -0.927 41.108 42.059 -0.040 0.000 0.985 1037 L HN 0.416 nan 8.230 nan 0.000 0.451 1038 M N -1.852 117.740 119.600 -0.014 0.000 2.861 1038 M HA 0.309 4.789 4.480 0.000 0.000 0.294 1038 M C -0.476 175.834 176.300 0.016 0.000 1.185 1038 M CA -0.892 54.409 55.300 0.002 0.000 0.809 1038 M CB 1.169 33.773 32.600 0.007 0.000 1.722 1038 M HN -0.196 nan 8.290 nan 0.000 0.496 1039 D N 0.900 121.312 120.400 0.021 0.000 2.253 1039 D HA 0.212 4.852 4.640 0.000 0.000 0.249 1039 D C -0.541 175.786 176.300 0.046 0.000 1.049 1039 D CA -0.146 53.871 54.000 0.028 0.000 0.929 1039 D CB 0.864 41.675 40.800 0.018 0.000 1.176 1039 D HN 0.453 nan 8.370 nan 0.000 0.437 1040 K N -0.403 120.027 120.400 0.051 0.000 3.278 1040 K HA -0.134 4.186 4.320 0.000 0.000 0.270 1040 K C -2.337 174.323 176.600 0.101 0.000 0.955 1040 K CA 0.099 56.423 56.287 0.061 0.000 0.723 1040 K CB -1.348 31.175 32.500 0.039 0.000 1.382 1040 K HN 0.360 nan 8.250 nan 0.000 0.461 1041 P HA 0.155 nan 4.420 nan 0.000 0.276 1041 P C -0.395 177.107 177.300 0.336 0.000 1.235 1041 P CA -0.121 63.165 63.100 0.310 0.000 0.772 1041 P CB 1.337 33.233 31.700 0.327 0.000 0.871 1042 V N 3.949 123.990 119.914 0.212 0.000 2.623 1042 V HA 0.265 4.385 4.120 0.000 0.000 0.304 1042 V C 0.357 176.033 176.094 -0.697 0.000 1.054 1042 V CA -0.955 61.221 62.300 -0.208 0.000 0.882 1042 V CB 2.085 33.836 31.823 -0.120 0.000 1.002 1042 V HN 0.487 nan 8.190 nan 0.000 0.424 1043 K N 3.574 123.084 120.400 -1.483 0.000 2.412 1043 K HA 0.364 4.684 4.320 0.000 0.000 0.281 1043 K C 0.307 176.506 176.600 -0.668 0.000 1.027 1043 K CA -0.033 55.262 56.287 -1.654 0.000 0.989 1043 K CB 0.686 32.345 32.500 -1.402 0.000 0.935 1043 K HN 0.658 nan 8.250 nan 0.000 0.475 1044 L N 2.706 123.671 121.223 -0.430 0.000 2.269 1044 L HA 0.330 4.670 4.340 0.000 0.000 0.200 1044 L C 0.518 177.310 176.870 -0.130 0.000 1.069 1044 L CA 0.282 55.006 54.840 -0.193 0.000 0.804 1044 L CB 0.235 42.246 42.059 -0.080 0.000 0.987 1044 L HN 0.804 nan 8.230 nan 0.000 0.468 1045 A N -1.291 121.468 122.820 -0.102 0.000 2.601 1045 A HA 0.629 4.949 4.320 0.000 0.000 0.291 1045 A C -1.177 176.358 177.584 -0.082 0.000 1.075 1045 A CA -0.291 51.707 52.037 -0.065 0.000 0.671 1045 A CB 1.719 20.771 19.000 0.088 0.000 1.277 1045 A HN -0.154 nan 8.150 nan 0.000 0.417 1046 S N 0.529 116.058 115.700 -0.285 0.000 2.680 1046 S HA 0.607 5.077 4.470 0.000 0.000 0.262 1046 S C -1.788 172.490 174.600 -0.535 0.000 1.138 1046 S CA -0.469 57.594 58.200 -0.228 0.000 1.072 1046 S CB 0.212 63.330 63.200 -0.138 0.000 1.097 1046 S HN 0.736 nan 8.310 nan 0.000 0.468 1047 H N 3.279 122.416 119.070 0.111 0.000 2.856 1047 H HA 0.525 5.081 4.556 -0.000 0.000 0.355 1047 H C 0.543 175.946 175.328 0.124 0.000 1.079 1047 H CA -0.540 55.570 56.048 0.104 0.000 1.240 1047 H CB 1.576 31.401 29.762 0.105 0.000 1.701 1047 H HN 0.732 nan 8.280 nan 0.000 0.527 1048 R N 0.489 121.072 120.500 0.139 0.000 3.750 1048 R HA -0.242 4.098 4.340 0.000 0.000 0.495 1048 R C 1.142 177.346 176.300 -0.160 0.000 0.241 1048 R CA 1.946 58.039 56.100 -0.011 0.000 1.551 1048 R CB -0.714 29.585 30.300 -0.000 0.000 0.956 1048 R HN 0.780 nan 8.270 nan 0.000 0.584 1049 E N 1.913 121.834 120.200 -0.466 0.000 2.476 1049 E HA 0.003 4.353 4.350 0.000 0.000 0.191 1049 E C -0.172 176.164 176.600 -0.441 0.000 1.064 1049 E CA 0.635 56.754 56.400 -0.469 0.000 0.866 1049 E CB 0.070 29.451 29.700 -0.533 0.000 0.952 1049 E HN 0.366 nan 8.360 nan 0.000 0.492 1050 F N 1.611 121.599 119.950 0.063 0.000 2.303 1050 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 1050 F C 0.240 176.090 175.800 0.083 0.000 1.105 1050 F CA -0.682 57.365 58.000 0.080 0.000 1.153 1050 F CB 1.497 40.558 39.000 0.103 0.000 1.362 1050 F HN -0.311 nan 8.300 nan 0.000 0.511 1051 T N 1.935 116.626 114.554 0.228 0.000 2.771 1051 T HA 0.434 4.784 4.350 0.000 0.000 0.281 1051 T C -0.135 174.716 174.700 0.251 0.000 0.982 1051 T CA -0.484 61.738 62.100 0.203 0.000 0.978 1051 T CB 1.236 70.212 68.868 0.180 0.000 0.930 1051 T HN 0.386 nan 8.240 nan 0.000 0.447 1052 T N 3.621 118.316 114.554 0.235 0.000 2.809 1052 T HA 0.470 4.820 4.350 0.000 0.000 0.284 1052 T C -1.082 173.768 174.700 0.250 0.000 0.992 1052 T CA -0.618 61.619 62.100 0.228 0.000 0.957 1052 T CB 0.638 69.591 68.868 0.142 0.000 0.942 1052 T HN 0.436 nan 8.240 nan 0.000 0.439 1053 W N 1.902 123.217 121.300 0.026 0.000 2.639 1053 W HA 0.663 5.323 4.660 -0.000 0.000 0.347 1053 W C 0.330 176.855 176.519 0.010 0.000 1.067 1053 W CA -1.137 56.216 57.345 0.014 0.000 1.218 1053 W CB 1.139 30.605 29.460 0.009 0.000 1.393 1053 W HN 0.363 nan 8.180 nan 0.000 0.557 1054 R N 1.517 122.136 120.500 0.198 0.000 2.589 1054 R HA 0.855 5.195 4.340 0.000 0.000 0.293 1054 R C -0.600 175.792 176.300 0.153 0.000 0.963 1054 R CA -0.296 55.879 56.100 0.124 0.000 0.905 1054 R CB 1.436 31.765 30.300 0.048 0.000 1.144 1054 R HN 0.667 nan 8.270 nan 0.000 0.459 1055 A N 2.608 125.493 122.820 0.108 0.000 2.566 1055 A HA 0.547 4.867 4.320 0.000 0.000 0.291 1055 A C -1.514 176.099 177.584 0.049 0.000 1.278 1055 A CA -0.638 51.454 52.037 0.092 0.000 0.711 1055 A CB 1.721 20.778 19.000 0.095 0.000 1.332 1055 A HN 0.695 nan 8.150 nan 0.000 0.478 1056 E N -0.781 119.441 120.200 0.037 0.000 2.292 1056 E HA 0.562 4.912 4.350 0.000 0.000 0.272 1056 E C -2.335 174.272 176.600 0.012 0.000 0.881 1056 E CA -0.563 55.849 56.400 0.020 0.000 0.754 1056 E CB 2.203 31.914 29.700 0.019 0.000 1.201 1056 E HN 0.410 nan 8.360 nan 0.000 0.425 1057 L N 4.015 125.240 121.223 0.003 0.000 2.441 1057 L HA 0.318 4.658 4.340 0.000 0.000 0.270 1057 L C -1.249 175.618 176.870 -0.005 0.000 0.973 1057 L CA -0.191 54.647 54.840 -0.003 0.000 0.842 1057 L CB 1.517 43.572 42.059 -0.007 0.000 1.239 1057 L HN 0.593 nan 8.230 nan 0.000 0.406 1058 D N 4.503 124.899 120.400 -0.005 0.000 2.704 1058 D HA -0.208 4.432 4.640 0.000 0.000 0.232 1058 D C 1.202 177.500 176.300 -0.004 0.000 1.183 1058 D CA 1.451 55.448 54.000 -0.005 0.000 0.647 1058 D CB -0.869 39.926 40.800 -0.008 0.000 1.013 1058 D HN 1.164 nan 8.370 nan 0.000 0.415 1059 G N -0.497 108.302 108.800 -0.001 0.000 2.166 1059 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 1059 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 1059 G C 0.252 175.151 174.900 -0.002 0.000 0.986 1059 G CA 0.854 45.954 45.100 -0.000 0.000 0.683 1059 G HN 0.483 nan 8.290 nan 0.000 0.527 1060 K N 0.896 121.294 120.400 -0.003 0.000 2.221 1060 K HA 0.439 4.759 4.320 0.000 0.000 0.258 1060 K C -2.608 173.989 176.600 -0.004 0.000 0.944 1060 K CA -1.948 54.336 56.287 -0.006 0.000 0.823 1060 K CB 2.758 35.251 32.500 -0.010 0.000 1.113 1060 K HN 0.030 nan 8.250 nan 0.000 0.431 1061 P HA 0.148 nan 4.420 nan 0.000 0.276 1061 P C -0.615 176.681 177.300 -0.007 0.000 1.230 1061 P CA -0.310 62.790 63.100 -0.001 0.000 0.776 1061 P CB 0.926 32.625 31.700 -0.002 0.000 0.888 1062 V N 4.538 124.454 119.914 0.003 0.000 2.841 1062 V HA 0.348 4.468 4.120 0.000 0.000 0.310 1062 V C 0.047 176.150 176.094 0.015 0.000 1.090 1062 V CA -0.798 61.499 62.300 -0.005 0.000 0.930 1062 V CB 2.477 34.298 31.823 -0.005 0.000 1.014 1062 V HN 0.403 nan 8.190 nan 0.000 0.425 1063 I N 3.982 124.553 120.570 0.002 0.000 2.437 1063 I HA 0.523 4.693 4.170 0.000 0.000 0.298 1063 I C -0.318 175.829 176.117 0.050 0.000 0.984 1063 I CA -0.487 60.833 61.300 0.034 0.000 1.214 1063 I CB 1.929 39.937 38.000 0.013 0.000 1.365 1063 I HN 0.249 nan 8.210 nan 0.000 0.469 1064 V N 5.301 125.275 119.914 0.101 0.000 2.444 1064 V HA 0.404 4.524 4.120 0.000 0.000 0.294 1064 V C -0.479 175.699 176.094 0.140 0.000 1.022 1064 V CA -0.496 61.862 62.300 0.097 0.000 0.850 1064 V CB 2.041 33.905 31.823 0.069 0.000 0.992 1064 V HN 0.898 nan 8.190 nan 0.000 0.426 1065 C N 5.154 124.533 119.300 0.132 0.000 2.551 1065 C HA 0.716 5.176 4.460 0.000 0.000 0.332 1065 C C 0.452 175.544 174.990 0.170 0.000 1.139 1065 C CA -0.390 58.728 59.018 0.168 0.000 1.328 1065 C CB 1.056 28.897 27.740 0.168 0.000 1.903 1065 C HN 1.028 nan 8.230 nan 0.000 0.459 1066 S N 3.365 119.174 115.700 0.182 0.000 2.584 1066 S HA 0.409 4.879 4.470 0.000 0.000 0.273 1066 S C 0.911 175.646 174.600 0.225 0.000 1.311 1066 S CA 0.353 58.642 58.200 0.148 0.000 1.034 1066 S CB 1.387 64.639 63.200 0.087 0.000 0.939 1066 S HN 1.031 nan 8.310 nan 0.000 0.513 1067 T N -0.998 113.648 114.554 0.154 0.000 3.015 1067 T HA 0.517 4.867 4.350 0.000 0.000 0.250 1067 T C 1.213 175.957 174.700 0.072 0.000 1.057 1067 T CA 0.273 62.492 62.100 0.199 0.000 1.066 1067 T CB -0.929 68.011 68.868 0.120 0.000 0.959 1067 T HN 1.897 nan 8.240 nan 0.000 0.488 1068 G N 1.529 110.304 108.800 -0.042 0.000 2.782 1068 G HA2 -0.128 3.832 3.960 0.000 0.000 0.228 1068 G HA3 -0.128 3.832 3.960 0.000 0.000 0.228 1068 G C -0.592 174.277 174.900 -0.050 0.000 1.372 1068 G CA -0.517 44.514 45.100 -0.114 0.000 0.862 1068 G HN 0.633 nan 8.290 nan 0.000 0.547 1069 I N 2.264 122.798 120.570 -0.060 0.000 2.416 1069 I HA 0.510 4.680 4.170 0.000 0.000 0.288 1069 I C 1.122 177.228 176.117 -0.018 0.000 1.051 1069 I CA 1.180 62.459 61.300 -0.033 0.000 1.375 1069 I CB 0.503 38.476 38.000 -0.045 0.000 1.407 1069 I HN 1.980 nan 8.210 nan 0.000 0.516 1070 G N 3.972 112.771 108.800 -0.001 0.000 2.629 1070 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 1070 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 1070 G C 0.543 175.448 174.900 0.009 0.000 1.232 1070 G CA -0.490 44.613 45.100 0.004 0.000 0.803 1070 G HN 0.906 nan 8.290 nan 0.000 0.638 1071 G N 0.522 109.326 108.800 0.006 0.000 2.476 1071 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 1071 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 1071 G C 0.172 175.077 174.900 0.009 0.000 1.164 1071 G CA 2.255 47.358 45.100 0.004 0.000 0.768 1071 G HN 0.713 nan 8.290 nan 0.000 0.560 1072 P HA -0.129 nan 4.420 nan 0.000 0.214 1072 P C 2.462 179.788 177.300 0.042 0.000 1.163 1072 P CA 2.497 65.596 63.100 -0.002 0.000 0.889 1072 P CB -0.267 31.427 31.700 -0.011 0.000 0.790 1073 S N -2.200 113.540 115.700 0.066 0.000 2.406 1073 S HA -0.097 4.373 4.470 0.000 0.000 0.228 1073 S C 1.931 176.666 174.600 0.225 0.000 1.020 1073 S CA 1.626 59.931 58.200 0.175 0.000 0.965 1073 S CB -1.927 61.325 63.200 0.087 0.000 0.798 1073 S HN 0.076 nan 8.310 nan 0.000 0.488 1074 T N 3.123 117.745 114.554 0.112 0.000 2.684 1074 T HA -0.141 4.209 4.350 0.000 0.000 0.267 1074 T C 2.321 177.025 174.700 0.007 0.000 1.036 1074 T CA 2.010 64.150 62.100 0.066 0.000 1.148 1074 T CB -0.812 68.062 68.868 0.010 0.000 0.863 1074 T HN 0.791 nan 8.240 nan 0.000 0.436 1075 S N 1.235 116.942 115.700 0.012 0.000 2.399 1075 S HA -0.054 4.416 4.470 0.000 0.000 0.231 1075 S C 2.084 176.689 174.600 0.008 0.000 1.022 1075 S CA 0.809 59.019 58.200 0.016 0.000 0.983 1075 S CB -0.782 62.516 63.200 0.164 0.000 0.803 1075 S HN 0.524 nan 8.310 nan 0.000 0.480 1076 I N 2.160 122.721 120.570 -0.014 0.000 2.142 1076 I HA -0.136 4.034 4.170 0.000 0.000 0.240 1076 I C 3.170 179.166 176.117 -0.201 0.000 1.078 1076 I CA 1.214 62.439 61.300 -0.126 0.000 1.343 1076 I CB -0.858 36.982 38.000 -0.267 0.000 1.046 1076 I HN 0.452 nan 8.210 nan 0.000 0.405 1077 A N 0.547 123.244 122.820 -0.205 0.000 1.883 1077 A HA -0.169 4.151 4.320 0.000 0.000 0.217 1077 A C 2.436 179.991 177.584 -0.049 0.000 1.186 1077 A CA 1.963 53.895 52.037 -0.174 0.000 0.624 1077 A CB -1.049 17.980 19.000 0.047 0.000 0.822 1077 A HN 0.248 nan 8.150 nan 0.000 0.444 1078 V N 0.197 120.047 119.914 -0.107 0.000 2.295 1078 V HA -0.255 3.865 4.120 0.000 0.000 0.246 1078 V C 2.655 178.674 176.094 -0.125 0.000 1.049 1078 V CA 2.503 64.638 62.300 -0.276 0.000 1.024 1078 V CB -0.789 30.671 31.823 -0.605 0.000 0.648 1078 V HN 0.776 nan 8.190 nan 0.000 0.447 1079 E N 0.866 121.016 120.200 -0.084 0.000 2.058 1079 E HA -0.255 4.095 4.350 0.000 0.000 0.194 1079 E C 2.063 178.690 176.600 0.046 0.000 0.997 1079 E CA 2.086 58.487 56.400 0.001 0.000 0.801 1079 E CB -0.300 29.432 29.700 0.053 0.000 0.746 1079 E HN 0.688 nan 8.360 nan 0.000 0.450 1080 E N -0.256 119.961 120.200 0.028 0.000 2.112 1080 E HA -0.053 4.297 4.350 0.000 0.000 0.190 1080 E C 2.276 178.916 176.600 0.066 0.000 0.979 1080 E CA 0.729 57.152 56.400 0.039 0.000 0.814 1080 E CB -0.090 29.611 29.700 0.002 0.000 0.762 1080 E HN 0.287 nan 8.360 nan 0.000 0.460 1081 L N 0.765 122.053 121.223 0.109 0.000 2.046 1081 L HA -0.205 4.135 4.340 0.000 0.000 0.208 1081 L C 2.600 179.580 176.870 0.183 0.000 1.077 1081 L CA 1.092 56.032 54.840 0.167 0.000 0.747 1081 L CB -0.462 41.777 42.059 0.301 0.000 0.896 1081 L HN 0.152 nan 8.230 nan 0.000 0.432 1082 A N -0.607 122.370 122.820 0.263 0.000 1.908 1082 A HA -0.272 4.048 4.320 0.000 0.000 0.218 1082 A C 2.204 179.854 177.584 0.110 0.000 1.181 1082 A CA 1.651 53.821 52.037 0.221 0.000 0.627 1082 A CB -0.509 18.609 19.000 0.198 0.000 0.818 1082 A HN 0.481 nan 8.150 nan 0.000 0.445 1083 Q N -0.710 119.142 119.800 0.087 0.000 2.135 1083 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 1083 Q C 1.589 177.616 176.000 0.046 0.000 0.981 1083 Q CA 1.320 57.159 55.803 0.059 0.000 0.856 1083 Q CB -0.264 28.506 28.738 0.053 0.000 0.902 1083 Q HN 0.697 nan 8.270 nan 0.000 0.425 1084 L N -1.416 119.835 121.223 0.047 0.000 2.591 1084 L HA 0.160 4.500 4.340 0.000 0.000 0.228 1084 L C 1.135 178.015 176.870 0.017 0.000 1.133 1084 L CA 0.477 55.335 54.840 0.029 0.000 0.880 1084 L CB 0.318 42.393 42.059 0.026 0.000 1.033 1084 L HN 0.390 nan 8.230 nan 0.000 0.450 1085 G N -0.509 108.303 108.800 0.021 0.000 2.205 1085 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 1085 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 1085 G C 0.220 175.103 174.900 -0.028 0.000 1.004 1085 G CA -0.729 44.373 45.100 0.003 0.000 0.670 1085 G HN 0.049 nan 8.290 nan 0.000 0.496 1086 I N 1.243 121.781 120.570 -0.053 0.000 2.618 1086 I HA 0.287 4.457 4.170 0.000 0.000 0.284 1086 I C 1.322 177.336 176.117 -0.171 0.000 1.146 1086 I CA 0.371 61.547 61.300 -0.207 0.000 1.425 1086 I CB 0.902 38.658 38.000 -0.407 0.000 1.383 1086 I HN 0.114 nan 8.210 nan 0.000 0.562 1087 R N 2.920 123.291 120.500 -0.214 0.000 2.469 1087 R HA 0.203 4.543 4.340 0.000 0.000 0.250 1087 R C -0.230 176.024 176.300 -0.076 0.000 0.909 1087 R CA 0.176 56.239 56.100 -0.061 0.000 1.050 1087 R CB 0.695 30.985 30.300 -0.018 0.000 1.256 1087 R HN 0.539 nan 8.270 nan 0.000 0.550 1088 T N 1.086 115.465 114.554 -0.292 0.000 2.881 1088 T HA 0.570 4.920 4.350 0.000 0.000 0.290 1088 T C -1.112 173.355 174.700 -0.388 0.000 1.000 1088 T CA -0.297 61.704 62.100 -0.166 0.000 0.978 1088 T CB 1.352 70.159 68.868 -0.102 0.000 0.997 1088 T HN -0.144 nan 8.240 nan 0.000 0.443 1089 F N 2.774 122.721 119.950 -0.005 0.000 2.477 1089 F HA 0.552 5.079 4.527 0.000 0.000 0.335 1089 F C -0.225 175.572 175.800 -0.005 0.000 1.130 1089 F CA -1.004 56.993 58.000 -0.005 0.000 0.948 1089 F CB 1.254 40.247 39.000 -0.011 0.000 1.154 1089 F HN 0.186 nan 8.300 nan 0.000 0.439 1090 L N 4.190 125.489 121.223 0.126 0.000 2.298 1090 L HA 0.537 4.877 4.340 0.000 0.000 0.284 1090 L C -0.093 176.828 176.870 0.084 0.000 1.013 1090 L CA -0.770 54.118 54.840 0.080 0.000 0.824 1090 L CB 1.704 43.781 42.059 0.031 0.000 1.221 1090 L HN 0.561 nan 8.230 nan 0.000 0.418 1091 R N 3.396 123.940 120.500 0.074 0.000 2.308 1091 R HA 0.528 4.868 4.340 0.000 0.000 0.305 1091 R C -0.930 175.392 176.300 0.037 0.000 1.053 1091 R CA -0.411 55.724 56.100 0.058 0.000 0.957 1091 R CB 1.101 31.429 30.300 0.046 0.000 1.022 1091 R HN 0.537 nan 8.270 nan 0.000 0.461 1092 I N 3.989 124.578 120.570 0.032 0.000 2.389 1092 I HA 0.676 4.846 4.170 0.000 0.000 0.288 1092 I C -0.610 175.519 176.117 0.019 0.000 0.999 1092 I CA -0.108 61.205 61.300 0.021 0.000 1.129 1092 I CB 1.703 39.712 38.000 0.014 0.000 1.288 1092 I HN 0.750 nan 8.210 nan 0.000 0.444 1093 G N 4.071 112.882 108.800 0.018 0.000 2.949 1093 G HA2 0.695 4.655 3.960 0.000 0.000 0.285 1093 G HA3 0.695 4.655 3.960 0.000 0.000 0.285 1093 G C -1.114 173.797 174.900 0.017 0.000 1.395 1093 G CA -0.326 44.784 45.100 0.017 0.000 0.901 1093 G HN 0.658 nan 8.290 nan 0.000 0.519 1094 T N -2.744 111.821 114.554 0.019 0.000 2.918 1094 T HA 0.747 5.097 4.350 0.000 0.000 0.286 1094 T C -0.319 174.398 174.700 0.029 0.000 1.026 1094 T CA -0.562 61.550 62.100 0.021 0.000 1.031 1094 T CB 2.048 70.928 68.868 0.019 0.000 1.046 1094 T HN 0.883 nan 8.240 nan 0.000 0.479 1095 T N -0.137 114.433 114.554 0.027 0.000 2.821 1095 T HA 0.689 5.039 4.350 0.000 0.000 0.306 1095 T C -0.712 174.000 174.700 0.020 0.000 1.313 1095 T CA -0.417 61.700 62.100 0.028 0.000 1.012 1095 T CB 1.405 70.282 68.868 0.016 0.000 1.298 1095 T HN 1.177 nan 8.240 nan 0.000 0.502 1096 G N 1.262 110.074 108.800 0.021 0.000 2.422 1096 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 1096 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 1096 G C -0.109 174.788 174.900 -0.005 0.000 1.210 1096 G CA -0.203 44.902 45.100 0.009 0.000 0.930 1096 G HN 0.967 nan 8.290 nan 0.000 0.468 1097 A N 2.108 124.905 122.820 -0.039 0.000 2.351 1097 A HA 0.562 4.882 4.320 0.000 0.000 0.257 1097 A C 1.097 178.638 177.584 -0.072 0.000 1.087 1097 A CA -0.385 51.600 52.037 -0.087 0.000 0.798 1097 A CB 0.264 19.183 19.000 -0.135 0.000 1.033 1097 A HN 1.303 nan 8.150 nan 0.000 0.488 1098 I N -2.310 118.198 120.570 -0.104 0.000 4.240 1098 I HA 0.247 4.417 4.170 0.000 0.000 0.331 1098 I C -0.294 175.778 176.117 -0.075 0.000 1.381 1098 I CA -0.305 60.955 61.300 -0.067 0.000 1.136 1098 I CB 0.215 38.168 38.000 -0.077 0.000 1.137 1098 I HN 0.325 nan 8.210 nan 0.000 0.411 1099 Q N 3.018 122.729 119.800 -0.148 0.000 2.271 1099 Q HA 0.374 4.714 4.340 0.000 0.000 0.258 1099 Q C -1.805 174.085 176.000 -0.183 0.000 0.936 1099 Q CA -2.101 53.605 55.803 -0.162 0.000 0.909 1099 Q CB 1.853 30.407 28.738 -0.306 0.000 1.253 1099 Q HN 0.070 nan 8.270 nan 0.000 0.440 1100 P HA -0.173 nan 4.420 nan 0.000 0.222 1100 P C 0.803 178.091 177.300 -0.020 0.000 1.147 1100 P CA 1.433 64.521 63.100 -0.020 0.000 0.790 1100 P CB 0.126 31.847 31.700 0.036 0.000 0.780 1101 H N -1.137 117.902 119.070 -0.051 0.000 2.548 1101 H HA 0.192 4.748 4.556 -0.000 0.000 0.268 1101 H C 0.684 175.967 175.328 -0.075 0.000 0.975 1101 H CA -0.201 55.824 56.048 -0.038 0.000 1.195 1101 H CB -0.608 29.146 29.762 -0.014 0.000 1.397 1101 H HN 0.123 nan 8.280 nan 0.000 0.572 1102 I N 2.802 123.014 120.570 -0.597 0.000 2.371 1102 I HA 0.092 4.262 4.170 0.000 0.000 0.290 1102 I C -0.300 175.711 176.117 -0.176 0.000 1.028 1102 I CA -0.231 60.773 61.300 -0.493 0.000 1.345 1102 I CB 0.876 38.470 38.000 -0.677 0.000 1.407 1102 I HN 0.147 nan 8.210 nan 0.000 0.501 1103 N N 4.103 122.780 118.700 -0.038 0.000 2.472 1103 N HA 0.392 5.132 4.740 0.000 0.000 0.289 1103 N C -0.890 174.616 175.510 -0.006 0.000 1.156 1103 N CA -0.875 52.169 53.050 -0.010 0.000 0.940 1103 N CB 1.831 40.331 38.487 0.022 0.000 1.200 1103 N HN 0.217 nan 8.380 nan 0.000 0.511 1104 V N 1.349 121.256 119.914 -0.013 0.000 2.509 1104 V HA 0.206 4.326 4.120 0.000 0.000 0.297 1104 V C 1.413 177.496 176.094 -0.018 0.000 1.014 1104 V CA 1.284 63.575 62.300 -0.014 0.000 1.127 1104 V CB -0.231 31.584 31.823 -0.015 0.000 0.925 1104 V HN 1.114 nan 8.190 nan 0.000 0.480 1105 G N 3.657 112.443 108.800 -0.023 0.000 2.278 1105 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 1105 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 1105 G C -0.082 174.811 174.900 -0.011 0.000 1.000 1105 G CA -0.066 45.003 45.100 -0.052 0.000 0.635 1105 G HN 0.666 nan 8.290 nan 0.000 0.495 1106 D N 0.179 120.602 120.400 0.038 0.000 2.360 1106 D HA 0.520 5.160 4.640 0.000 0.000 0.242 1106 D C 0.400 176.756 176.300 0.093 0.000 1.184 1106 D CA 0.089 54.147 54.000 0.095 0.000 0.930 1106 D CB 1.719 42.635 40.800 0.195 0.000 1.161 1106 D HN 0.223 nan 8.370 nan 0.000 0.447 1107 V N 1.711 121.687 119.914 0.103 0.000 2.495 1107 V HA 0.365 4.485 4.120 0.000 0.000 0.298 1107 V C -0.192 175.956 176.094 0.091 0.000 1.031 1107 V CA -0.741 61.607 62.300 0.081 0.000 0.871 1107 V CB 1.404 33.267 31.823 0.067 0.000 0.988 1107 V HN 0.281 nan 8.190 nan 0.000 0.432 1108 L N 5.263 126.529 121.223 0.071 0.000 2.313 1108 L HA 0.626 4.966 4.340 0.000 0.000 0.283 1108 L C -0.699 176.196 176.870 0.040 0.000 1.013 1108 L CA -0.792 54.091 54.840 0.070 0.000 0.816 1108 L CB 1.927 44.014 42.059 0.046 0.000 1.236 1108 L HN 0.323 nan 8.230 nan 0.000 0.419 1109 V N 1.903 121.839 119.914 0.038 0.000 2.370 1109 V HA 0.277 4.397 4.120 0.000 0.000 0.283 1109 V C 0.328 176.433 176.094 0.020 0.000 1.023 1109 V CA -0.394 61.918 62.300 0.019 0.000 0.857 1109 V CB 1.645 33.471 31.823 0.006 0.000 0.985 1109 V HN 0.725 nan 8.190 nan 0.000 0.443 1110 T N 3.612 118.173 114.554 0.012 0.000 2.729 1110 T HA 0.181 4.531 4.350 0.000 0.000 0.296 1110 T C 1.364 176.072 174.700 0.013 0.000 0.928 1110 T CA 0.213 62.317 62.100 0.008 0.000 1.045 1110 T CB 1.119 69.987 68.868 -0.000 0.000 0.902 1110 T HN 0.973 nan 8.240 nan 0.000 0.500 1111 T N 0.868 115.432 114.554 0.018 0.000 2.896 1111 T HA 0.443 4.793 4.350 0.000 0.000 0.263 1111 T C 0.735 175.449 174.700 0.024 0.000 1.050 1111 T CA 0.293 62.411 62.100 0.029 0.000 1.140 1111 T CB 0.158 69.049 68.868 0.039 0.000 0.877 1111 T HN 0.744 nan 8.240 nan 0.000 0.457 1112 A N -0.003 122.822 122.820 0.008 0.000 2.608 1112 A HA 0.664 4.984 4.320 0.000 0.000 0.292 1112 A C -1.030 176.542 177.584 -0.021 0.000 1.066 1112 A CA -0.858 51.179 52.037 0.001 0.000 0.676 1112 A CB 1.257 20.257 19.000 -0.001 0.000 1.277 1112 A HN 0.205 nan 8.150 nan 0.000 0.413 1113 S N -0.079 115.607 115.700 -0.024 0.000 2.503 1113 S HA 0.577 5.047 4.470 0.000 0.000 0.301 1113 S C -0.247 174.305 174.600 -0.079 0.000 1.087 1113 S CA -0.585 57.580 58.200 -0.057 0.000 1.042 1113 S CB 1.648 64.824 63.200 -0.040 0.000 1.043 1113 S HN 0.914 nan 8.310 nan 0.000 0.489 1114 V N 3.425 123.238 119.914 -0.168 0.000 2.485 1114 V HA 0.121 4.241 4.120 0.000 0.000 0.287 1114 V C 0.693 176.706 176.094 -0.136 0.000 1.022 1114 V CA 0.146 62.307 62.300 -0.232 0.000 1.067 1114 V CB -0.328 31.152 31.823 -0.570 0.000 0.967 1114 V HN 0.701 nan 8.190 nan 0.000 0.479 1115 R N 5.360 125.836 120.500 -0.040 0.000 2.891 1115 R HA 0.315 4.655 4.340 0.000 0.000 0.248 1115 R C 0.012 176.358 176.300 0.077 0.000 1.439 1115 R CA -0.142 55.977 56.100 0.031 0.000 1.288 1115 R CB 0.040 30.384 30.300 0.073 0.000 1.212 1115 R HN 0.675 nan 8.270 nan 0.000 0.605 1116 L N 2.298 123.570 121.223 0.080 0.000 2.851 1116 L HA 0.143 4.483 4.340 0.000 0.000 0.237 1116 L C 0.227 177.196 176.870 0.164 0.000 1.257 1116 L CA -0.247 54.712 54.840 0.197 0.000 1.061 1116 L CB -0.731 41.485 42.059 0.261 0.000 1.372 1116 L HN 0.496 nan 8.230 nan 0.000 0.493 1117 D N -1.386 119.085 120.400 0.118 0.000 2.497 1117 D HA 0.299 4.939 4.640 0.000 0.000 0.243 1117 D C 0.734 177.090 176.300 0.093 0.000 1.039 1117 D CA -0.387 53.665 54.000 0.086 0.000 1.052 1117 D CB 1.931 42.764 40.800 0.054 0.000 1.344 1117 D HN -0.063 nan 8.370 nan 0.000 0.553 1118 G N -0.934 107.902 108.800 0.059 0.000 2.673 1118 G HA2 0.205 4.165 3.960 0.000 0.000 0.208 1118 G HA3 0.205 4.165 3.960 0.000 0.000 0.208 1118 G C 1.292 176.193 174.900 0.001 0.000 1.128 1118 G CA 0.650 45.786 45.100 0.059 0.000 0.805 1118 G HN 0.610 nan 8.290 nan 0.000 0.526 1119 A N 1.732 124.504 122.820 -0.081 0.000 1.930 1119 A HA 0.018 4.338 4.320 0.000 0.000 0.217 1119 A C 2.696 180.347 177.584 0.112 0.000 1.175 1119 A CA 2.315 54.248 52.037 -0.173 0.000 0.627 1119 A CB -0.738 18.223 19.000 -0.066 0.000 0.815 1119 A HN 0.686 nan 8.150 nan 0.000 0.443 1120 S N 0.508 116.308 115.700 0.166 0.000 2.387 1120 S HA -0.170 4.300 4.470 0.000 0.000 0.230 1120 S C 1.742 176.488 174.600 0.244 0.000 1.035 1120 S CA 1.602 59.947 58.200 0.241 0.000 1.014 1120 S CB -0.876 62.411 63.200 0.144 0.000 0.836 1120 S HN 0.447 nan 8.310 nan 0.000 0.466 1121 L N 0.870 122.216 121.223 0.206 0.000 2.353 1121 L HA -0.060 4.280 4.340 0.000 0.000 0.220 1121 L C 2.346 179.301 176.870 0.142 0.000 1.133 1121 L CA 1.240 56.184 54.840 0.174 0.000 0.798 1121 L CB -0.775 41.384 42.059 0.167 0.000 0.922 1121 L HN 0.519 nan 8.230 nan 0.000 0.445 1122 H N -1.963 117.041 119.070 -0.109 0.000 2.547 1122 H HA 0.032 4.588 4.556 0.000 0.000 0.266 1122 H C 1.249 176.207 175.328 -0.616 0.000 0.988 1122 H CA 0.425 56.261 56.048 -0.353 0.000 1.147 1122 H CB 0.421 29.903 29.762 -0.466 0.000 1.365 1122 H HN 0.342 nan 8.280 nan 0.000 0.589 1123 F N -0.147 119.825 119.950 0.035 0.000 2.619 1123 F HA 0.418 4.945 4.527 0.000 0.000 0.281 1123 F C 0.920 176.625 175.800 -0.159 0.000 1.065 1123 F CA -0.010 57.950 58.000 -0.068 0.000 1.304 1123 F CB 0.866 39.809 39.000 -0.095 0.000 1.059 1123 F HN -0.051 nan 8.300 nan 0.000 0.648 1124 A N 0.426 123.255 122.820 0.014 0.000 2.549 1124 A HA 0.669 4.989 4.320 0.000 0.000 0.297 1124 A C -2.740 174.856 177.584 0.021 0.000 1.061 1124 A CA -1.563 50.405 52.037 -0.115 0.000 0.690 1124 A CB 0.722 19.434 19.000 -0.481 0.000 1.287 1124 A HN -0.169 nan 8.150 nan 0.000 0.402 1125 P HA 0.086 nan 4.420 nan 0.000 0.271 1125 P C 0.883 178.262 177.300 0.131 0.000 1.233 1125 P CA -0.322 62.826 63.100 0.080 0.000 0.789 1125 P CB 0.614 32.358 31.700 0.073 0.000 0.951 1126 L N 1.508 122.798 121.223 0.111 0.000 2.129 1126 L HA -0.203 4.137 4.340 0.000 0.000 0.212 1126 L C 2.258 179.210 176.870 0.137 0.000 1.087 1126 L CA 1.899 56.812 54.840 0.122 0.000 0.757 1126 L CB -1.377 40.740 42.059 0.096 0.000 0.896 1126 L HN 0.470 nan 8.230 nan 0.000 0.434 1127 E N -1.089 119.189 120.200 0.129 0.000 2.333 1127 E HA -0.261 4.089 4.350 0.000 0.000 0.198 1127 E C 0.839 177.517 176.600 0.131 0.000 1.007 1127 E CA 0.195 56.661 56.400 0.110 0.000 0.845 1127 E CB -0.795 28.958 29.700 0.088 0.000 0.766 1127 E HN 0.448 nan 8.360 nan 0.000 0.507 1128 F N 4.242 124.216 119.950 0.040 0.000 2.456 1128 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 1128 F C -1.992 173.829 175.800 0.035 0.000 1.095 1128 F CA -2.617 55.406 58.000 0.038 0.000 1.216 1128 F CB 0.742 39.770 39.000 0.047 0.000 1.125 1128 F HN -0.172 nan 8.300 nan 0.000 0.549 1129 P HA 0.095 nan 4.420 nan 0.000 0.276 1129 P C -1.064 176.284 177.300 0.079 0.000 1.243 1129 P CA -0.296 62.744 63.100 -0.100 0.000 0.768 1129 P CB 1.174 32.737 31.700 -0.229 0.000 0.856 1130 A N 4.238 127.127 122.820 0.115 0.000 3.048 1130 A HA 0.206 4.526 4.320 0.000 0.000 0.264 1130 A C 0.360 177.983 177.584 0.064 0.000 1.796 1130 A CA -0.247 51.861 52.037 0.119 0.000 1.445 1130 A CB -1.042 18.003 19.000 0.075 0.000 1.074 1130 A HN 0.479 nan 8.150 nan 0.000 0.621 1131 V N 1.799 121.753 119.914 0.067 0.000 2.481 1131 V HA 0.664 4.784 4.120 0.000 0.000 0.286 1131 V C 0.636 176.766 176.094 0.060 0.000 1.042 1131 V CA -0.224 62.099 62.300 0.038 0.000 0.928 1131 V CB 1.283 33.105 31.823 -0.001 0.000 0.986 1131 V HN 0.879 nan 8.190 nan 0.000 0.462 1132 A N 4.354 127.206 122.820 0.053 0.000 2.371 1132 A HA 0.363 4.683 4.320 0.000 0.000 0.257 1132 A C 0.125 177.757 177.584 0.081 0.000 1.089 1132 A CA -0.207 51.864 52.037 0.057 0.000 0.794 1132 A CB 0.114 19.139 19.000 0.041 0.000 1.029 1132 A HN 1.044 nan 8.150 nan 0.000 0.488 1133 D N 0.606 121.055 120.400 0.082 0.000 2.458 1133 D HA 0.033 4.673 4.640 0.000 0.000 0.243 1133 D C 0.732 177.103 176.300 0.119 0.000 1.146 1133 D CA 0.198 54.261 54.000 0.105 0.000 0.877 1133 D CB 0.102 40.954 40.800 0.086 0.000 1.176 1133 D HN 0.428 nan 8.370 nan 0.000 0.461 1134 F N 2.924 122.885 119.950 0.017 0.000 2.126 1134 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 1134 F C 1.871 177.678 175.800 0.012 0.000 1.096 1134 F CA 1.457 59.464 58.000 0.012 0.000 1.255 1134 F CB 0.126 39.131 39.000 0.008 0.000 0.997 1134 F HN 0.543 nan 8.300 nan 0.000 0.479 1135 E N -0.545 119.627 120.200 -0.047 0.000 2.072 1135 E HA -0.224 4.126 4.350 0.000 0.000 0.191 1135 E C 2.332 178.837 176.600 -0.157 0.000 0.985 1135 E CA 1.522 57.836 56.400 -0.144 0.000 0.801 1135 E CB -0.432 29.269 29.700 0.002 0.000 0.750 1135 E HN 0.452 nan 8.360 nan 0.000 0.452 1136 C N 0.368 119.622 119.300 -0.077 0.000 2.432 1136 C HA -0.123 4.337 4.460 0.000 0.000 0.277 1136 C C 2.858 177.792 174.990 -0.093 0.000 1.249 1136 C CA 1.177 60.161 59.018 -0.057 0.000 1.725 1136 C CB -0.978 26.760 27.740 -0.004 0.000 2.028 1136 C HN 0.513 nan 8.230 nan 0.000 0.477 1137 T N 0.542 115.026 114.554 -0.118 0.000 2.746 1137 T HA -0.169 4.181 4.350 0.000 0.000 0.267 1137 T C 1.802 176.387 174.700 -0.191 0.000 1.039 1137 T CA 2.194 64.220 62.100 -0.123 0.000 1.142 1137 T CB -0.528 68.284 68.868 -0.092 0.000 0.866 1137 T HN 0.602 nan 8.240 nan 0.000 0.444 1138 T N 2.041 116.386 114.554 -0.348 0.000 2.652 1138 T HA -0.075 4.275 4.350 0.000 0.000 0.267 1138 T C 2.401 176.987 174.700 -0.190 0.000 1.039 1138 T CA 1.288 63.179 62.100 -0.349 0.000 1.153 1138 T CB -0.645 67.889 68.868 -0.556 0.000 0.863 1138 T HN 0.439 nan 8.240 nan 0.000 0.428 1139 A N 1.063 123.788 122.820 -0.158 0.000 1.908 1139 A HA -0.044 4.276 4.320 0.000 0.000 0.218 1139 A C 2.327 179.865 177.584 -0.078 0.000 1.181 1139 A CA 1.361 53.339 52.037 -0.098 0.000 0.627 1139 A CB -0.889 18.065 19.000 -0.076 0.000 0.818 1139 A HN 0.483 nan 8.150 nan 0.000 0.445 1140 L N -0.795 120.383 121.223 -0.075 0.000 2.027 1140 L HA -0.145 4.195 4.340 0.000 0.000 0.206 1140 L C 2.550 179.387 176.870 -0.054 0.000 1.074 1140 L CA 1.064 55.872 54.840 -0.053 0.000 0.745 1140 L CB -0.521 41.514 42.059 -0.040 0.000 0.898 1140 L HN 0.250 nan 8.230 nan 0.000 0.433 1141 V N -0.229 119.644 119.914 -0.067 0.000 2.343 1141 V HA -0.268 3.852 4.120 0.000 0.000 0.247 1141 V C 2.355 178.415 176.094 -0.057 0.000 1.051 1141 V CA 1.781 64.046 62.300 -0.058 0.000 1.036 1141 V CB -0.458 31.327 31.823 -0.063 0.000 0.654 1141 V HN 0.452 nan 8.190 nan 0.000 0.451 1142 E N 0.079 120.239 120.200 -0.066 0.000 2.106 1142 E HA -0.141 4.209 4.350 0.000 0.000 0.192 1142 E C 2.333 178.902 176.600 -0.052 0.000 0.984 1142 E CA 1.148 57.514 56.400 -0.057 0.000 0.806 1142 E CB -0.272 29.391 29.700 -0.061 0.000 0.750 1142 E HN 0.600 nan 8.360 nan 0.000 0.458 1143 A N 1.584 124.372 122.820 -0.054 0.000 1.902 1143 A HA -0.112 4.208 4.320 0.000 0.000 0.217 1143 A C 2.398 179.947 177.584 -0.058 0.000 1.181 1143 A CA 1.639 53.645 52.037 -0.053 0.000 0.623 1143 A CB -0.575 18.395 19.000 -0.049 0.000 0.818 1143 A HN 0.288 nan 8.150 nan 0.000 0.443 1144 A N -0.359 122.429 122.820 -0.054 0.000 1.902 1144 A HA -0.173 4.147 4.320 0.000 0.000 0.217 1144 A C 2.096 179.645 177.584 -0.059 0.000 1.181 1144 A CA 2.204 54.208 52.037 -0.055 0.000 0.623 1144 A CB -0.440 18.536 19.000 -0.040 0.000 0.818 1144 A HN 0.463 nan 8.150 nan 0.000 0.443 1145 K N 0.238 120.607 120.400 -0.051 0.000 2.057 1145 K HA -0.136 4.184 4.320 0.000 0.000 0.207 1145 K C 2.372 178.943 176.600 -0.048 0.000 1.049 1145 K CA 1.654 57.914 56.287 -0.046 0.000 0.931 1145 K CB -0.231 32.245 32.500 -0.039 0.000 0.714 1145 K HN 0.607 nan 8.250 nan 0.000 0.440 1146 S N 0.356 116.025 115.700 -0.052 0.000 2.423 1146 S HA -0.121 4.349 4.470 0.000 0.000 0.231 1146 S C 1.751 176.313 174.600 -0.063 0.000 1.014 1146 S CA 1.107 59.277 58.200 -0.051 0.000 0.965 1146 S CB -0.443 62.729 63.200 -0.047 0.000 0.785 1146 S HN 0.435 nan 8.310 nan 0.000 0.495 1147 I N -2.371 118.146 120.570 -0.088 0.000 3.956 1147 I HA 0.595 4.765 4.170 0.000 0.000 0.333 1147 I C 1.287 177.325 176.117 -0.131 0.000 1.302 1147 I CA 0.341 61.566 61.300 -0.125 0.000 1.122 1147 I CB -0.046 37.844 38.000 -0.182 0.000 1.013 1147 I HN 0.287 nan 8.210 nan 0.000 0.405 1148 G N 1.331 110.080 108.800 -0.085 0.000 2.147 1148 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 1148 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 1148 G C 0.425 175.311 174.900 -0.024 0.000 1.005 1148 G CA 0.040 45.111 45.100 -0.049 0.000 0.713 1148 G HN 0.998 nan 8.290 nan 0.000 0.515 1149 A N 0.220 123.018 122.820 -0.038 0.000 2.407 1149 A HA 0.714 5.034 4.320 0.000 0.000 0.248 1149 A C 1.058 178.654 177.584 0.020 0.000 1.082 1149 A CA 0.996 53.068 52.037 0.057 0.000 0.785 1149 A CB 0.346 19.405 19.000 0.097 0.000 1.020 1149 A HN 1.889 nan 8.150 nan 0.000 0.489 1150 T N 0.751 115.323 114.554 0.028 0.000 2.779 1150 T HA 0.495 4.845 4.350 0.000 0.000 0.296 1150 T C 0.039 174.671 174.700 -0.113 0.000 0.938 1150 T CA 0.073 62.143 62.100 -0.050 0.000 1.119 1150 T CB -0.103 68.747 68.868 -0.029 0.000 0.891 1150 T HN 0.551 nan 8.240 nan 0.000 0.526 1151 T N 4.641 119.060 114.554 -0.226 0.000 2.876 1151 T HA 0.445 4.795 4.350 0.000 0.000 0.289 1151 T C -0.881 173.579 174.700 -0.400 0.000 1.014 1151 T CA -0.764 61.217 62.100 -0.199 0.000 0.986 1151 T CB 0.975 69.789 68.868 -0.090 0.000 1.021 1151 T HN 0.736 nan 8.240 nan 0.000 0.458 1152 H N 0.884 119.969 119.070 0.025 0.000 2.538 1152 H HA 0.578 5.134 4.556 0.000 0.000 0.353 1152 H C -1.040 174.301 175.328 0.022 0.000 1.109 1152 H CA -0.575 55.493 56.048 0.035 0.000 1.192 1152 H CB 1.897 31.681 29.762 0.037 0.000 1.555 1152 H HN 0.250 nan 8.280 nan 0.000 0.518 1153 V N 2.350 122.340 119.914 0.125 0.000 2.409 1153 V HA 0.688 4.808 4.120 0.000 0.000 0.291 1153 V C 0.484 176.622 176.094 0.074 0.000 1.020 1153 V CA -0.206 62.137 62.300 0.072 0.000 0.848 1153 V CB 1.345 33.194 31.823 0.042 0.000 0.990 1153 V HN 1.107 nan 8.190 nan 0.000 0.430 1154 G N 3.336 112.168 108.800 0.052 0.000 2.356 1154 G HA2 0.400 4.360 3.960 0.000 0.000 0.281 1154 G HA3 0.400 4.360 3.960 0.000 0.000 0.281 1154 G C -1.495 173.412 174.900 0.012 0.000 1.246 1154 G CA -0.411 44.712 45.100 0.038 0.000 0.889 1154 G HN 0.492 nan 8.290 nan 0.000 0.486 1155 V N 0.762 120.673 119.914 -0.005 0.000 2.509 1155 V HA 0.652 4.772 4.120 0.000 0.000 0.284 1155 V C 0.284 176.333 176.094 -0.076 0.000 1.047 1155 V CA -0.131 62.147 62.300 -0.037 0.000 0.952 1155 V CB 1.365 33.165 31.823 -0.038 0.000 0.988 1155 V HN 0.758 nan 8.190 nan 0.000 0.469 1156 T N 3.576 118.073 114.554 -0.096 0.000 2.856 1156 T HA 0.651 5.001 4.350 0.000 0.000 0.283 1156 T C -0.059 174.520 174.700 -0.202 0.000 1.008 1156 T CA -0.270 61.751 62.100 -0.131 0.000 0.997 1156 T CB 1.611 70.434 68.868 -0.075 0.000 0.992 1156 T HN 0.913 nan 8.240 nan 0.000 0.454 1157 A N 2.255 124.898 122.820 -0.296 0.000 2.276 1157 A HA 0.618 4.938 4.320 0.000 0.000 0.300 1157 A C 0.335 177.860 177.584 -0.097 0.000 1.235 1157 A CA -0.444 51.377 52.037 -0.360 0.000 0.867 1157 A CB 0.424 19.011 19.000 -0.689 0.000 1.137 1157 A HN 0.629 nan 8.150 nan 0.000 0.527 1158 S N 2.027 117.684 115.700 -0.072 0.000 2.520 1158 S HA 0.515 4.985 4.470 0.000 0.000 0.324 1158 S C -0.107 174.508 174.600 0.025 0.000 1.069 1158 S CA -0.310 57.889 58.200 -0.002 0.000 1.121 1158 S CB 0.284 63.476 63.200 -0.014 0.000 0.971 1158 S HN 1.052 nan 8.310 nan 0.000 0.463 1159 S N 3.345 119.063 115.700 0.030 0.000 2.509 1159 S HA 0.375 4.845 4.470 0.000 0.000 0.297 1159 S C 0.430 175.018 174.600 -0.021 0.000 1.118 1159 S CA -0.598 57.599 58.200 -0.005 0.000 1.074 1159 S CB 1.246 64.382 63.200 -0.108 0.000 1.038 1159 S HN 0.667 nan 8.310 nan 0.000 0.498 1160 D N 2.019 122.414 120.400 -0.009 0.000 2.371 1160 D HA 0.099 4.739 4.640 0.000 0.000 0.221 1160 D C 0.749 177.037 176.300 -0.021 0.000 0.986 1160 D CA 0.903 54.903 54.000 -0.001 0.000 0.899 1160 D CB 0.140 40.956 40.800 0.027 0.000 0.902 1160 D HN 0.739 nan 8.370 nan 0.000 0.530 1161 T N -3.897 110.610 114.554 -0.077 0.000 2.907 1161 T HA 0.291 4.641 4.350 0.000 0.000 0.292 1161 T C 0.507 175.152 174.700 -0.092 0.000 1.043 1161 T CA -0.898 61.171 62.100 -0.053 0.000 1.003 1161 T CB 1.282 70.107 68.868 -0.071 0.000 1.084 1161 T HN -0.118 nan 8.240 nan 0.000 0.483 1162 F N 0.118 119.942 119.950 -0.209 0.000 2.335 1162 F HA 0.202 4.729 4.527 -0.000 0.000 0.296 1162 F C 0.952 176.428 175.800 -0.540 0.000 1.091 1162 F CA 0.690 58.454 58.000 -0.394 0.000 1.399 1162 F CB -0.067 38.651 39.000 -0.470 0.000 1.067 1162 F HN 0.682 nan 8.300 nan 0.000 0.520 1163 Y N 0.677 120.933 120.300 -0.074 0.000 2.344 1163 Y HA 0.157 4.707 4.550 0.000 0.000 0.261 1163 Y C -0.445 175.276 175.900 -0.298 0.000 1.080 1163 Y CA 0.424 58.430 58.100 -0.157 0.000 1.151 1163 Y CB -1.924 36.533 38.460 -0.004 0.000 1.059 1163 Y HN -0.226 nan 8.280 nan 0.000 0.490 1164 P HA -0.099 nan 4.420 nan 0.000 0.217 1164 P C 1.452 178.472 177.300 -0.468 0.000 1.150 1164 P CA 2.212 65.170 63.100 -0.237 0.000 0.832 1164 P CB -0.216 31.402 31.700 -0.136 0.000 0.787 1165 G N -0.193 108.235 108.800 -0.620 0.000 2.534 1165 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 1165 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 1165 G C 1.330 175.804 174.900 -0.710 0.000 1.128 1165 G CA 0.225 44.710 45.100 -1.025 0.000 0.784 1165 G HN 0.367 nan 8.290 nan 0.000 0.542 1166 Q N -0.437 118.920 119.800 -0.738 0.000 2.189 1166 Q HA 0.206 4.546 4.340 0.000 0.000 0.221 1166 Q C -0.034 175.632 176.000 -0.558 0.000 0.848 1166 Q CA -0.312 54.808 55.803 -1.138 0.000 1.007 1166 Q CB 0.413 28.383 28.738 -1.280 0.000 1.116 1166 Q HN 0.548 nan 8.270 nan 0.000 0.481 1167 E N 1.691 121.683 120.200 -0.346 0.000 2.199 1167 E HA -0.245 4.105 4.350 0.000 0.000 0.208 1167 E C -0.911 175.515 176.600 -0.290 0.000 1.310 1167 E CA 0.177 56.422 56.400 -0.258 0.000 0.709 1167 E CB -0.334 29.360 29.700 -0.009 0.000 1.127 1167 E HN 0.347 nan 8.360 nan 0.000 0.354 1168 R N 0.208 120.520 120.500 -0.313 0.000 2.308 1168 R HA 0.170 4.510 4.340 0.000 0.000 0.305 1168 R C 0.300 176.457 176.300 -0.238 0.000 1.053 1168 R CA -0.152 55.851 56.100 -0.161 0.000 0.957 1168 R CB 0.472 30.737 30.300 -0.058 0.000 1.022 1168 R HN 0.217 nan 8.270 nan 0.000 0.461 1169 Y N -0.383 119.946 120.300 0.048 0.000 2.458 1169 Y HA 0.027 4.577 4.550 -0.000 0.000 0.254 1169 Y C 0.684 176.610 175.900 0.042 0.000 1.120 1169 Y CA -0.056 58.068 58.100 0.039 0.000 1.282 1169 Y CB 0.460 38.934 38.460 0.023 0.000 1.109 1169 Y HN 0.495 nan 8.280 nan 0.000 0.526 1170 D N 1.495 122.005 120.400 0.182 0.000 2.558 1170 D HA 0.139 4.779 4.640 0.000 0.000 0.221 1170 D C -0.052 176.307 176.300 0.098 0.000 1.143 1170 D CA 0.179 54.261 54.000 0.136 0.000 1.010 1170 D CB -0.155 40.726 40.800 0.135 0.000 1.068 1170 D HN 0.252 nan 8.370 nan 0.000 0.511 1171 T N -1.649 112.932 114.554 0.044 0.000 2.778 1171 T HA 0.157 4.507 4.350 0.000 0.000 0.293 1171 T C 0.950 175.652 174.700 0.002 0.000 1.144 1171 T CA -0.833 61.244 62.100 -0.039 0.000 1.010 1171 T CB 0.338 69.157 68.868 -0.081 0.000 1.325 1171 T HN 0.145 nan 8.240 nan 0.000 0.515 1172 Y N 1.389 121.620 120.300 -0.115 0.000 2.128 1172 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 1172 Y C 2.700 178.579 175.900 -0.035 0.000 1.154 1172 Y CA 2.625 60.683 58.100 -0.071 0.000 1.149 1172 Y CB -0.199 38.210 38.460 -0.085 0.000 0.976 1172 Y HN 0.740 nan 8.280 nan 0.000 0.505 1173 S N -0.979 114.608 115.700 -0.188 0.000 2.478 1173 S HA 0.164 4.634 4.470 0.000 0.000 0.222 1173 S C 1.749 176.281 174.600 -0.113 0.000 1.008 1173 S CA 0.527 58.588 58.200 -0.232 0.000 0.928 1173 S CB -0.315 62.848 63.200 -0.062 0.000 0.781 1173 S HN 0.969 nan 8.310 nan 0.000 0.518 1174 G N 2.117 110.896 108.800 -0.035 0.000 2.179 1174 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 1174 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 1174 G C -0.027 174.965 174.900 0.154 0.000 1.010 1174 G CA 0.554 45.688 45.100 0.057 0.000 0.736 1174 G HN 1.036 nan 8.290 nan 0.000 0.513 1175 R N -1.770 118.792 120.500 0.103 0.000 2.774 1175 R HA 0.776 5.116 4.340 0.000 0.000 0.272 1175 R C -1.457 174.866 176.300 0.039 0.000 1.000 1175 R CA -0.904 55.285 56.100 0.149 0.000 0.906 1175 R CB 1.819 32.178 30.300 0.098 0.000 1.227 1175 R HN 0.309 nan 8.270 nan 0.000 0.468 1176 V N 2.199 122.153 119.914 0.066 0.000 2.588 1176 V HA 0.282 4.402 4.120 0.000 0.000 0.304 1176 V C 0.129 176.286 176.094 0.105 0.000 1.042 1176 V CA -1.048 61.245 62.300 -0.011 0.000 0.877 1176 V CB 1.711 33.418 31.823 -0.193 0.000 0.996 1176 V HN 0.667 nan 8.190 nan 0.000 0.425 1177 V N 5.810 125.807 119.914 0.138 0.000 2.814 1177 V HA -0.011 4.109 4.120 0.000 0.000 0.307 1177 V C 1.953 178.157 176.094 0.183 0.000 1.089 1177 V CA 0.859 63.264 62.300 0.175 0.000 1.212 1177 V CB 0.739 32.700 31.823 0.229 0.000 0.912 1177 V HN 0.990 nan 8.190 nan 0.000 0.497 1178 R N 3.824 124.404 120.500 0.133 0.000 2.133 1178 R HA -0.283 4.057 4.340 0.000 0.000 0.245 1178 R C 1.962 178.308 176.300 0.077 0.000 1.137 1178 R CA 2.838 58.995 56.100 0.096 0.000 0.947 1178 R CB -0.713 29.631 30.300 0.073 0.000 0.865 1178 R HN 1.010 nan 8.270 nan 0.000 0.437 1179 H N -0.862 118.190 119.070 -0.030 0.000 2.431 1179 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 1179 H C 1.218 176.357 175.328 -0.315 0.000 1.115 1179 H CA 2.417 58.349 56.048 -0.194 0.000 1.277 1179 H CB -0.254 29.339 29.762 -0.282 0.000 1.372 1179 H HN 0.309 nan 8.280 nan 0.000 0.516 1180 F N -0.272 119.655 119.950 -0.039 0.000 2.721 1180 F HA 0.229 4.756 4.527 -0.000 0.000 0.301 1180 F C 0.988 176.751 175.800 -0.061 0.000 1.096 1180 F CA -0.277 57.672 58.000 -0.085 0.000 1.308 1180 F CB 0.320 39.322 39.000 0.004 0.000 1.086 1180 F HN -0.156 nan 8.300 nan 0.000 0.587 1181 K N 0.577 121.042 120.400 0.107 0.000 2.436 1181 K HA 0.227 4.547 4.320 0.000 0.000 0.282 1181 K C 1.173 177.793 176.600 0.034 0.000 1.044 1181 K CA 0.969 57.326 56.287 0.116 0.000 1.028 1181 K CB 0.086 32.651 32.500 0.108 0.000 0.919 1181 K HN 0.366 nan 8.250 nan 0.000 0.474 1182 G N 2.188 111.029 108.800 0.068 0.000 2.168 1182 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 1182 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 1182 G C 0.825 175.659 174.900 -0.111 0.000 0.977 1182 G CA 0.890 45.984 45.100 -0.010 0.000 0.659 1182 G HN 0.728 nan 8.290 nan 0.000 0.533 1183 S N -0.725 114.908 115.700 -0.111 0.000 2.406 1183 S HA 0.033 4.503 4.470 0.000 0.000 0.228 1183 S C 2.265 176.637 174.600 -0.380 0.000 1.020 1183 S CA 1.636 59.634 58.200 -0.337 0.000 0.965 1183 S CB -0.260 62.894 63.200 -0.077 0.000 0.798 1183 S HN 0.766 nan 8.310 nan 0.000 0.488 1184 M N 1.631 121.251 119.600 0.033 0.000 2.117 1184 M HA -0.083 4.397 4.480 0.000 0.000 0.262 1184 M C 2.337 178.659 176.300 0.037 0.000 1.065 1184 M CA 2.051 57.467 55.300 0.193 0.000 1.114 1184 M CB -0.296 32.478 32.600 0.290 0.000 1.361 1184 M HN 0.485 nan 8.290 nan 0.000 0.408 1185 E N 0.017 120.206 120.200 -0.018 0.000 2.118 1185 E HA -0.247 4.103 4.350 0.000 0.000 0.195 1185 E C 1.853 178.395 176.600 -0.096 0.000 0.992 1185 E CA 1.477 57.854 56.400 -0.038 0.000 0.804 1185 E CB -0.038 29.640 29.700 -0.037 0.000 0.741 1185 E HN 0.577 nan 8.360 nan 0.000 0.458 1186 E N -0.260 119.793 120.200 -0.245 0.000 2.047 1186 E HA -0.179 4.171 4.350 0.000 0.000 0.191 1186 E C 1.884 178.382 176.600 -0.169 0.000 0.987 1186 E CA 1.260 57.473 56.400 -0.311 0.000 0.799 1186 E CB -0.298 29.067 29.700 -0.559 0.000 0.752 1186 E HN 0.496 nan 8.360 nan 0.000 0.449 1187 W N 1.355 122.647 121.300 -0.013 0.000 2.338 1187 W HA -0.199 4.461 4.660 0.000 0.000 0.304 1187 W C 2.604 179.085 176.519 -0.063 0.000 1.212 1187 W CA 0.298 57.611 57.345 -0.052 0.000 1.264 1187 W CB -0.347 29.044 29.460 -0.117 0.000 1.142 1187 W HN 0.197 nan 8.180 nan 0.000 0.512 1188 Q N 0.485 120.372 119.800 0.143 0.000 2.045 1188 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 1188 Q C 2.464 178.501 176.000 0.060 0.000 0.991 1188 Q CA 2.380 58.225 55.803 0.070 0.000 0.851 1188 Q CB -0.539 28.225 28.738 0.042 0.000 0.911 1188 Q HN 0.302 nan 8.270 nan 0.000 0.418 1189 A N -0.157 122.688 122.820 0.041 0.000 2.015 1189 A HA -0.114 4.206 4.320 0.000 0.000 0.219 1189 A C 1.765 179.378 177.584 0.048 0.000 1.163 1189 A CA 1.116 53.171 52.037 0.030 0.000 0.646 1189 A CB -0.291 18.710 19.000 0.002 0.000 0.806 1189 A HN 0.376 nan 8.150 nan 0.000 0.448 1190 M N -1.220 118.431 119.600 0.084 0.000 2.561 1190 M HA 0.168 4.648 4.480 0.000 0.000 0.238 1190 M C 1.322 177.675 176.300 0.088 0.000 1.131 1190 M CA 0.752 56.113 55.300 0.103 0.000 1.046 1190 M CB 0.260 32.967 32.600 0.178 0.000 1.532 1190 M HN 0.610 nan 8.290 nan 0.000 0.497 1191 G N 0.370 109.216 108.800 0.076 0.000 2.176 1191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 1191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 1191 G C 0.123 175.050 174.900 0.045 0.000 0.979 1191 G CA -0.176 44.962 45.100 0.064 0.000 0.641 1191 G HN 0.302 nan 8.290 nan 0.000 0.530 1192 V N 1.832 121.769 119.914 0.039 0.000 2.694 1192 V HA 0.169 4.289 4.120 0.000 0.000 0.306 1192 V C 1.862 177.912 176.094 -0.073 0.000 1.054 1192 V CA 1.324 63.604 62.300 -0.033 0.000 1.161 1192 V CB 1.182 32.966 31.823 -0.065 0.000 0.916 1192 V HN 0.407 nan 8.190 nan 0.000 0.490 1193 M N 3.134 122.674 119.600 -0.100 0.000 2.287 1193 M HA 0.118 4.598 4.480 0.000 0.000 0.266 1193 M C 0.628 176.830 176.300 -0.162 0.000 1.079 1193 M CA 0.992 56.218 55.300 -0.122 0.000 1.146 1193 M CB 0.033 32.579 32.600 -0.090 0.000 1.374 1193 M HN 0.960 nan 8.290 nan 0.000 0.435 1194 N N -1.615 116.971 118.700 -0.190 0.000 3.227 1194 N HA 0.168 4.908 4.740 0.000 0.000 0.241 1194 N C -1.972 173.397 175.510 -0.235 0.000 1.480 1194 N CA -0.682 52.261 53.050 -0.178 0.000 0.886 1194 N CB 1.153 39.589 38.487 -0.087 0.000 1.406 1194 N HN 0.018 nan 8.380 nan 0.000 0.514 1195 Y N -0.434 119.815 120.300 -0.084 0.000 2.377 1195 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 1195 Y C 0.236 176.083 175.900 -0.088 0.000 1.011 1195 Y CA -0.338 57.699 58.100 -0.105 0.000 1.093 1195 Y CB 1.729 40.110 38.460 -0.131 0.000 1.201 1195 Y HN 0.785 nan 8.280 nan 0.000 0.455 1196 E N 0.479 120.742 120.200 0.107 0.000 2.391 1196 E HA 0.472 4.822 4.350 0.000 0.000 0.256 1196 E C -1.059 175.565 176.600 0.040 0.000 0.975 1196 E CA -0.792 55.642 56.400 0.057 0.000 0.881 1196 E CB 1.103 30.825 29.700 0.036 0.000 1.728 1196 E HN 0.530 nan 8.360 nan 0.000 0.446 1197 M N -0.505 119.114 119.600 0.031 0.000 2.414 1197 M HA 0.355 4.835 4.480 0.000 0.000 0.357 1197 M C -0.190 176.119 176.300 0.015 0.000 1.059 1197 M CA 0.215 55.528 55.300 0.021 0.000 0.959 1197 M CB 0.685 33.303 32.600 0.030 0.000 1.522 1197 M HN 0.518 nan 8.290 nan 0.000 0.551 1198 E N -0.750 119.457 120.200 0.012 0.000 2.505 1198 E HA 0.061 4.411 4.350 0.000 0.000 0.212 1198 E C 1.827 178.424 176.600 -0.005 0.000 0.825 1198 E CA 0.641 57.044 56.400 0.004 0.000 1.333 1198 E CB 0.375 30.079 29.700 0.007 0.000 1.319 1198 E HN 0.305 nan 8.360 nan 0.000 0.658 1199 S N 1.059 116.757 115.700 -0.003 0.000 2.370 1199 S HA -0.157 4.313 4.470 0.000 0.000 0.226 1199 S C 2.244 176.838 174.600 -0.011 0.000 1.033 1199 S CA 1.082 59.277 58.200 -0.009 0.000 1.011 1199 S CB -0.405 62.791 63.200 -0.007 0.000 0.852 1199 S HN 0.237 nan 8.310 nan 0.000 0.457 1200 A N 1.849 124.667 122.820 -0.003 0.000 1.883 1200 A HA -0.082 4.238 4.320 0.000 0.000 0.217 1200 A C 2.471 180.061 177.584 0.009 0.000 1.186 1200 A CA 2.305 54.349 52.037 0.011 0.000 0.624 1200 A CB -1.774 17.239 19.000 0.021 0.000 0.822 1200 A HN 0.576 nan 8.150 nan 0.000 0.444 1201 T N -0.069 114.484 114.554 -0.002 0.000 2.674 1201 T HA -0.127 4.223 4.350 0.000 0.000 0.265 1201 T C 1.879 176.507 174.700 -0.119 0.000 1.039 1201 T CA 1.517 63.603 62.100 -0.024 0.000 1.150 1201 T CB -0.452 68.410 68.868 -0.009 0.000 0.864 1201 T HN 0.350 nan 8.240 nan 0.000 0.427 1202 L N 1.159 122.315 121.223 -0.113 0.000 1.989 1202 L HA -0.047 4.293 4.340 0.000 0.000 0.211 1202 L C 2.215 178.992 176.870 -0.156 0.000 1.071 1202 L CA 1.757 56.495 54.840 -0.169 0.000 0.749 1202 L CB -0.792 41.205 42.059 -0.104 0.000 0.890 1202 L HN 0.257 nan 8.230 nan 0.000 0.431 1203 L N -1.317 119.865 121.223 -0.069 0.000 2.046 1203 L HA -0.191 4.149 4.340 0.000 0.000 0.208 1203 L C 2.362 179.230 176.870 -0.003 0.000 1.077 1203 L CA 1.720 56.549 54.840 -0.019 0.000 0.747 1203 L CB -1.154 40.916 42.059 0.019 0.000 0.896 1203 L HN 0.324 nan 8.230 nan 0.000 0.432 1204 T N 0.492 115.039 114.554 -0.011 0.000 2.737 1204 T HA -0.194 4.156 4.350 0.000 0.000 0.265 1204 T C 1.863 176.465 174.700 -0.162 0.000 1.038 1204 T CA 1.828 63.937 62.100 0.016 0.000 1.144 1204 T CB -0.199 68.705 68.868 0.060 0.000 0.866 1204 T HN 0.442 nan 8.240 nan 0.000 0.434 1205 M N 0.136 119.511 119.600 -0.375 0.000 2.229 1205 M HA 0.002 4.482 4.480 0.000 0.000 0.264 1205 M C 2.201 178.236 176.300 -0.443 0.000 1.063 1205 M CA 1.458 56.301 55.300 -0.763 0.000 1.114 1205 M CB -0.972 30.698 32.600 -1.551 0.000 1.387 1205 M HN 0.171 nan 8.290 nan 0.000 0.420 1206 C N 1.407 120.536 119.300 -0.286 0.000 2.500 1206 C HA 0.179 4.639 4.460 0.000 0.000 0.279 1206 C C 3.272 178.243 174.990 -0.030 0.000 1.288 1206 C CA 0.943 59.872 59.018 -0.148 0.000 1.710 1206 C CB -1.159 26.523 27.740 -0.097 0.000 2.052 1206 C HN 0.762 nan 8.230 nan 0.000 0.488 1207 A N 1.054 123.894 122.820 0.033 0.000 2.024 1207 A HA -0.148 4.172 4.320 0.000 0.000 0.220 1207 A C 2.140 179.829 177.584 0.176 0.000 1.164 1207 A CA 2.215 54.350 52.037 0.163 0.000 0.643 1207 A CB -0.592 18.593 19.000 0.309 0.000 0.806 1207 A HN 0.724 nan 8.150 nan 0.000 0.451 1208 S N -2.115 113.570 115.700 -0.024 0.000 2.556 1208 S HA 0.193 4.663 4.470 0.000 0.000 0.216 1208 S C 0.908 175.473 174.600 -0.058 0.000 0.970 1208 S CA 0.198 58.306 58.200 -0.155 0.000 0.912 1208 S CB 0.104 63.002 63.200 -0.504 0.000 0.790 1208 S HN 0.626 nan 8.310 nan 0.000 0.504 1209 Q N 0.204 119.989 119.800 -0.025 0.000 2.086 1209 Q HA 0.335 4.675 4.340 0.000 0.000 0.220 1209 Q C 0.696 176.714 176.000 0.030 0.000 0.792 1209 Q CA 0.075 55.878 55.803 -0.000 0.000 1.062 1209 Q CB 1.087 29.809 28.738 -0.026 0.000 1.198 1209 Q HN 0.637 nan 8.270 nan 0.000 0.466 1210 G N 1.476 110.305 108.800 0.048 0.000 2.153 1210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 1210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 1210 G C -0.050 174.894 174.900 0.073 0.000 0.994 1210 G CA 0.238 45.376 45.100 0.062 0.000 0.698 1210 G HN 0.262 nan 8.290 nan 0.000 0.521 1211 L N -0.310 120.961 121.223 0.080 0.000 2.334 1211 L HA 0.625 4.965 4.340 0.000 0.000 0.275 1211 L C 0.953 177.905 176.870 0.136 0.000 1.036 1211 L CA -1.091 53.830 54.840 0.134 0.000 0.807 1211 L CB 1.302 43.469 42.059 0.180 0.000 1.231 1211 L HN 0.045 nan 8.230 nan 0.000 0.438 1212 R N 1.954 122.548 120.500 0.157 0.000 2.297 1212 R HA 0.744 5.084 4.340 0.000 0.000 0.308 1212 R C -0.693 175.710 176.300 0.172 0.000 1.029 1212 R CA -0.465 55.712 56.100 0.127 0.000 0.929 1212 R CB 1.575 31.925 30.300 0.084 0.000 1.046 1212 R HN 0.717 nan 8.270 nan 0.000 0.461 1213 A N 1.572 124.468 122.820 0.126 0.000 2.449 1213 A HA 0.803 5.123 4.320 0.000 0.000 0.302 1213 A C -0.684 176.945 177.584 0.075 0.000 1.048 1213 A CA -0.653 51.460 52.037 0.126 0.000 0.708 1213 A CB 2.172 21.222 19.000 0.083 0.000 1.274 1213 A HN 0.764 nan 8.150 nan 0.000 0.410 1214 G N 0.568 109.408 108.800 0.066 0.000 2.605 1214 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 1214 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 1214 G C -1.158 173.762 174.900 0.034 0.000 1.304 1214 G CA -0.504 44.617 45.100 0.035 0.000 0.941 1214 G HN 0.565 nan 8.290 nan 0.000 0.475 1215 M N 1.215 120.827 119.600 0.020 0.000 2.326 1215 M HA 0.543 5.023 4.480 0.000 0.000 0.292 1215 M C -1.595 174.713 176.300 0.013 0.000 1.081 1215 M CA -0.773 54.538 55.300 0.018 0.000 0.919 1215 M CB 1.871 34.479 32.600 0.014 0.000 1.634 1215 M HN 0.474 nan 8.290 nan 0.000 0.451 1216 V N 3.136 123.059 119.914 0.015 0.000 2.808 1216 V HA 0.982 5.102 4.120 0.000 0.000 0.308 1216 V C -1.635 174.471 176.094 0.019 0.000 1.099 1216 V CA -0.227 62.082 62.300 0.015 0.000 0.920 1216 V CB 2.001 33.830 31.823 0.010 0.000 1.014 1216 V HN 1.011 nan 8.190 nan 0.000 0.425 1217 A N 3.902 126.736 122.820 0.022 0.000 2.572 1217 A HA 0.941 5.261 4.320 0.000 0.000 0.295 1217 A C -0.223 177.378 177.584 0.030 0.000 1.072 1217 A CA -0.157 51.894 52.037 0.023 0.000 0.691 1217 A CB 1.897 20.908 19.000 0.019 0.000 1.291 1217 A HN 1.630 nan 8.150 nan 0.000 0.404 1218 G N -0.161 108.656 108.800 0.028 0.000 2.367 1218 G HA2 0.530 4.490 3.960 0.000 0.000 0.314 1218 G HA3 0.530 4.490 3.960 0.000 0.000 0.314 1218 G C -0.600 174.310 174.900 0.017 0.000 1.130 1218 G CA -0.389 44.728 45.100 0.028 0.000 0.864 1218 G HN 0.923 nan 8.290 nan 0.000 0.486 1219 V N 3.177 123.100 119.914 0.014 0.000 2.427 1219 V HA 0.120 4.240 4.120 0.000 0.000 0.268 1219 V C 1.257 177.350 176.094 -0.002 0.000 1.046 1219 V CA -0.025 62.276 62.300 0.003 0.000 0.970 1219 V CB 0.638 32.458 31.823 -0.005 0.000 1.001 1219 V HN 0.765 nan 8.190 nan 0.000 0.476 1220 I N 3.470 124.042 120.570 0.003 0.000 3.708 1220 I HA 0.446 4.616 4.170 0.000 0.000 0.302 1220 I C 0.410 176.530 176.117 0.006 0.000 1.255 1220 I CA 0.544 61.846 61.300 0.004 0.000 1.362 1220 I CB 0.770 38.777 38.000 0.012 0.000 1.100 1220 I HN 0.411 nan 8.210 nan 0.000 0.434 1221 V N 1.106 121.023 119.914 0.005 0.000 3.087 1221 V HA 0.452 4.572 4.120 0.000 0.000 0.306 1221 V C -1.683 174.407 176.094 -0.007 0.000 1.187 1221 V CA -0.653 61.650 62.300 0.004 0.000 0.999 1221 V CB 2.389 34.223 31.823 0.017 0.000 1.049 1221 V HN 0.341 nan 8.190 nan 0.000 0.431 1222 N N 3.908 122.603 118.700 -0.009 0.000 2.446 1222 N HA 0.369 5.109 4.740 0.000 0.000 0.265 1222 N C 0.586 176.094 175.510 -0.003 0.000 0.975 1222 N CA -0.604 52.436 53.050 -0.017 0.000 0.928 1222 N CB 1.706 40.175 38.487 -0.029 0.000 1.160 1222 N HN 0.565 nan 8.380 nan 0.000 0.495 1223 R N 0.726 121.228 120.500 0.004 0.000 2.237 1223 R HA -0.052 4.288 4.340 0.000 0.000 0.219 1223 R C 1.402 177.718 176.300 0.027 0.000 1.080 1223 R CA 0.930 57.044 56.100 0.024 0.000 0.995 1223 R CB -0.705 29.629 30.300 0.056 0.000 0.875 1223 R HN 0.654 nan 8.270 nan 0.000 0.462 1224 T N -1.464 113.097 114.554 0.013 0.000 3.215 1224 T HA 0.001 4.351 4.350 0.000 0.000 0.254 1224 T C 1.305 176.013 174.700 0.014 0.000 1.149 1224 T CA 0.417 62.526 62.100 0.015 0.000 1.042 1224 T CB 0.136 69.008 68.868 0.006 0.000 0.966 1224 T HN 0.339 nan 8.240 nan 0.000 0.534 1225 Q N -0.840 118.969 119.800 0.014 0.000 2.215 1225 Q HA 0.358 4.698 4.340 0.000 0.000 0.257 1225 Q C 0.209 176.222 176.000 0.021 0.000 0.792 1225 Q CA -0.173 55.640 55.803 0.016 0.000 0.958 1225 Q CB 0.844 29.588 28.738 0.011 0.000 1.158 1225 Q HN 0.490 nan 8.270 nan 0.000 0.490 1226 Q N -0.296 119.518 119.800 0.024 0.000 2.435 1226 Q HA 0.284 4.624 4.340 0.000 0.000 0.282 1226 Q C -0.457 175.560 176.000 0.028 0.000 1.020 1226 Q CA -0.208 55.613 55.803 0.029 0.000 0.820 1226 Q CB 2.748 31.502 28.738 0.027 0.000 1.436 1226 Q HN 0.049 nan 8.270 nan 0.000 0.395 1227 E N 0.776 120.999 120.200 0.037 0.000 2.057 1227 E HA 0.112 4.462 4.350 0.000 0.000 0.191 1227 E C 0.160 176.776 176.600 0.026 0.000 0.959 1227 E CA 0.379 56.791 56.400 0.020 0.000 0.828 1227 E CB 0.497 30.228 29.700 0.052 0.000 0.800 1227 E HN 0.361 nan 8.360 nan 0.000 0.460 1228 I N 3.479 124.096 120.570 0.078 0.000 2.416 1228 I HA 0.141 4.311 4.170 0.000 0.000 0.288 1228 I C -1.887 174.277 176.117 0.079 0.000 1.051 1228 I CA -2.080 59.289 61.300 0.114 0.000 1.375 1228 I CB 0.036 38.116 38.000 0.134 0.000 1.407 1228 I HN -0.037 nan 8.210 nan 0.000 0.516 1235 K N 0.778 121.161 120.400 -0.028 0.000 2.211 1235 K HA -0.024 4.296 4.320 0.000 0.000 0.203 1235 K C 1.544 178.130 176.600 -0.024 0.000 1.050 1235 K CA 1.495 57.769 56.287 -0.023 0.000 0.945 1235 K CB 0.082 32.571 32.500 -0.019 0.000 0.732 1235 K HN 0.516 nan 8.250 nan 0.000 0.451 1236 Q N -0.648 119.128 119.800 -0.040 0.000 2.389 1236 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 1236 Q C 1.377 177.313 176.000 -0.106 0.000 0.944 1236 Q CA 1.006 56.778 55.803 -0.052 0.000 0.908 1236 Q CB 0.451 29.145 28.738 -0.072 0.000 1.002 1236 Q HN 0.322 nan 8.270 nan 0.000 0.493 1237 T N 1.089 115.579 114.554 -0.107 0.000 2.770 1237 T HA -0.157 4.193 4.350 0.000 0.000 0.263 1237 T C 1.573 176.269 174.700 -0.007 0.000 1.039 1237 T CA 1.570 63.605 62.100 -0.108 0.000 1.142 1237 T CB -0.068 68.756 68.868 -0.074 0.000 0.868 1237 T HN 0.541 nan 8.240 nan 0.000 0.435 1238 E N 0.847 121.048 120.200 0.000 0.000 2.285 1238 E HA 0.031 4.381 4.350 0.000 0.000 0.194 1238 E C 2.224 178.844 176.600 0.034 0.000 0.997 1238 E CA 0.906 57.317 56.400 0.018 0.000 0.845 1238 E CB -0.288 29.413 29.700 0.002 0.000 0.782 1238 E HN 0.165 nan 8.360 nan 0.000 0.491 1239 S N -0.109 115.615 115.700 0.040 0.000 2.399 1239 S HA -0.156 4.314 4.470 0.000 0.000 0.231 1239 S C 1.679 176.353 174.600 0.124 0.000 1.022 1239 S CA 0.955 59.192 58.200 0.062 0.000 0.983 1239 S CB -0.374 62.862 63.200 0.060 0.000 0.803 1239 S HN 0.463 nan 8.310 nan 0.000 0.480 1240 H N 0.122 119.184 119.070 -0.013 0.000 2.299 1240 H HA -0.023 4.533 4.556 0.000 0.000 0.302 1240 H C 2.482 177.803 175.328 -0.013 0.000 1.078 1240 H CA 1.105 57.146 56.048 -0.012 0.000 1.323 1240 H CB -0.162 29.595 29.762 -0.008 0.000 1.381 1240 H HN 0.464 nan 8.280 nan 0.000 0.498 1241 A N 0.587 123.484 122.820 0.129 0.000 1.908 1241 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1241 A C 2.674 180.273 177.584 0.026 0.000 1.181 1241 A CA 1.548 53.620 52.037 0.059 0.000 0.627 1241 A CB -0.855 18.174 19.000 0.048 0.000 0.818 1241 A HN 0.210 nan 8.150 nan 0.000 0.445 1242 V N -0.204 119.723 119.914 0.022 0.000 2.295 1242 V HA -0.267 3.853 4.120 0.000 0.000 0.246 1242 V C 2.507 178.595 176.094 -0.010 0.000 1.049 1242 V CA 2.443 64.743 62.300 0.001 0.000 1.024 1242 V CB -0.646 31.172 31.823 -0.008 0.000 0.648 1242 V HN 0.588 nan 8.190 nan 0.000 0.447 1243 K N -0.191 120.203 120.400 -0.010 0.000 2.032 1243 K HA -0.164 4.156 4.320 0.000 0.000 0.209 1243 K C 1.945 178.521 176.600 -0.041 0.000 1.048 1243 K CA 1.764 58.032 56.287 -0.033 0.000 0.927 1243 K CB -0.326 32.142 32.500 -0.053 0.000 0.712 1243 K HN 0.408 nan 8.250 nan 0.000 0.441 1244 I N -0.374 120.172 120.570 -0.039 0.000 2.226 1244 I HA -0.269 3.901 4.170 0.000 0.000 0.245 1244 I C 2.187 178.287 176.117 -0.028 0.000 1.100 1244 I CA 0.879 62.155 61.300 -0.039 0.000 1.374 1244 I CB -0.210 37.771 38.000 -0.031 0.000 1.057 1244 I HN 0.038 nan 8.210 nan 0.000 0.413 1245 V N 0.296 120.200 119.914 -0.017 0.000 2.427 1245 V HA -0.201 3.919 4.120 0.000 0.000 0.248 1245 V C 2.359 178.442 176.094 -0.018 0.000 1.051 1245 V CA 1.621 63.913 62.300 -0.013 0.000 1.048 1245 V CB 0.155 31.976 31.823 -0.003 0.000 0.666 1245 V HN 0.211 nan 8.190 nan 0.000 0.456 1246 V N 0.013 119.915 119.914 -0.021 0.000 2.358 1246 V HA -0.190 3.930 4.120 0.000 0.000 0.246 1246 V C 2.533 178.612 176.094 -0.026 0.000 1.047 1246 V CA 2.215 64.502 62.300 -0.022 0.000 1.035 1246 V CB -0.639 31.170 31.823 -0.024 0.000 0.658 1246 V HN 0.651 nan 8.190 nan 0.000 0.452 1247 E N 0.766 120.947 120.200 -0.031 0.000 2.150 1247 E HA -0.136 4.214 4.350 0.000 0.000 0.193 1247 E C 2.066 178.645 176.600 -0.034 0.000 0.985 1247 E CA 1.521 57.901 56.400 -0.034 0.000 0.814 1247 E CB -0.391 29.284 29.700 -0.042 0.000 0.752 1247 E HN 0.515 nan 8.360 nan 0.000 0.466 1248 A N 0.809 123.609 122.820 -0.034 0.000 1.873 1248 A HA 0.032 4.352 4.320 0.000 0.000 0.215 1248 A C 2.468 180.032 177.584 -0.032 0.000 1.186 1248 A CA 1.869 53.885 52.037 -0.036 0.000 0.616 1248 A CB -1.057 17.922 19.000 -0.035 0.000 0.823 1248 A HN 0.368 nan 8.150 nan 0.000 0.442 1249 A N -0.216 122.587 122.820 -0.028 0.000 1.917 1249 A HA -0.249 4.071 4.320 0.000 0.000 0.219 1249 A C 2.216 179.783 177.584 -0.028 0.000 1.182 1249 A CA 1.978 53.998 52.037 -0.028 0.000 0.633 1249 A CB -0.550 18.435 19.000 -0.025 0.000 0.819 1249 A HN 0.532 nan 8.150 nan 0.000 0.448 1250 R N -0.822 119.663 120.500 -0.026 0.000 2.103 1250 R HA -0.157 4.183 4.340 0.000 0.000 0.242 1250 R C 2.342 178.628 176.300 -0.024 0.000 1.142 1250 R CA 2.038 58.124 56.100 -0.024 0.000 0.960 1250 R CB -0.213 30.073 30.300 -0.023 0.000 0.858 1250 R HN 0.541 nan 8.270 nan 0.000 0.439 1251 R N -0.364 120.119 120.500 -0.028 0.000 2.236 1251 R HA 0.012 4.352 4.340 0.000 0.000 0.208 1251 R C 1.417 177.701 176.300 -0.028 0.000 1.036 1251 R CA 0.646 56.728 56.100 -0.029 0.000 1.001 1251 R CB 0.162 30.440 30.300 -0.037 0.000 0.896 1251 R HN 0.218 nan 8.270 nan 0.000 0.464 1252 L N 0.301 121.506 121.223 -0.029 0.000 2.640 1252 L HA 0.205 4.545 4.340 0.000 0.000 0.230 1252 L C 0.419 177.274 176.870 -0.025 0.000 1.123 1252 L CA -0.219 54.605 54.840 -0.027 0.000 0.900 1252 L CB 0.173 42.214 42.059 -0.030 0.000 1.146 1252 L HN 0.060 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502