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 2iph_1_A DATA FIRST_RESID 1001 DATA SEQUENCE APPTLWSRVT KFGSGWGFWV SPTVFITTTH VIPTSAKEFF GEPLTSIAIH DATA SEQUENCE RAGEFTLFRF SKKIRPDLTG MILEEGCPEG TVCSVLIKRD SGELLPLAVR DATA SEQUENCE MGAIASMRIQ GRLVHGQSGM LLTGANAKGM DLGTIPGDCG APYVYKRAND DATA SEQUENCE WVVCGVHAAA TKSGNTVVCA VQASEGETTL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.611 177.584 0.045 0.000 1.274 1001 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1001 A CB 0.000 18.716 19.000 -0.473 0.000 0.831 1002 P HA 0.277 nan 4.420 nan 0.000 0.266 1002 P C -2.044 175.297 177.300 0.069 0.000 1.195 1002 P CA -0.809 62.292 63.100 0.002 0.000 0.768 1002 P CB 0.207 31.874 31.700 -0.054 0.000 0.838 1003 P HA -0.204 nan 4.420 nan 0.000 0.216 1003 P C 1.409 178.775 177.300 0.109 0.000 1.150 1003 P CA 1.803 64.996 63.100 0.155 0.000 0.843 1003 P CB -0.369 31.381 31.700 0.083 0.000 0.787 1004 T N -3.045 111.528 114.554 0.032 0.000 2.915 1004 T HA -0.114 4.231 4.350 -0.009 0.000 0.269 1004 T C 1.701 176.375 174.700 -0.043 0.000 1.071 1004 T CA 0.685 62.782 62.100 -0.004 0.000 1.132 1004 T CB -1.052 67.803 68.868 -0.022 0.000 0.878 1004 T HN -0.069 nan 8.240 nan 0.000 0.479 1005 L N -0.447 120.702 121.223 -0.124 0.000 2.072 1005 L HA 0.290 4.624 4.340 -0.009 0.000 0.205 1005 L C 2.236 179.037 176.870 -0.115 0.000 1.079 1005 L CA 1.267 55.968 54.840 -0.232 0.000 0.752 1005 L CB -0.843 40.845 42.059 -0.619 0.000 0.906 1005 L HN 0.331 nan 8.230 nan 0.000 0.436 1006 W N -0.252 121.009 121.300 -0.065 0.000 2.363 1006 W HA -0.199 4.457 4.660 -0.008 0.000 0.296 1006 W C 2.893 179.430 176.519 0.029 0.000 1.212 1006 W CA 1.505 58.839 57.345 -0.017 0.000 1.260 1006 W CB -0.563 28.869 29.460 -0.047 0.000 1.131 1006 W HN 0.389 nan 8.180 nan 0.000 0.530 1007 S N 0.557 116.392 115.700 0.224 0.000 2.469 1007 S HA -0.143 4.322 4.470 -0.009 0.000 0.238 1007 S C 1.579 176.260 174.600 0.135 0.000 0.998 1007 S CA 0.919 59.210 58.200 0.151 0.000 0.957 1007 S CB -0.360 62.880 63.200 0.067 0.000 0.764 1007 S HN 0.351 nan 8.310 nan 0.000 0.514 1008 R N 0.456 121.001 120.500 0.075 0.000 2.193 1008 R HA 0.203 4.538 4.340 -0.009 0.000 0.213 1008 R C -0.064 176.331 176.300 0.158 0.000 1.055 1008 R CA 0.346 56.426 56.100 -0.034 0.000 0.995 1008 R CB -0.157 29.774 30.300 -0.614 0.000 0.893 1008 R HN 0.298 nan 8.270 nan 0.000 0.459 1009 V N 2.315 122.425 119.914 0.326 0.000 2.439 1009 V HA 0.069 4.184 4.120 -0.009 0.000 0.271 1009 V C 0.096 176.513 176.094 0.537 0.000 1.040 1009 V CA 0.420 62.990 62.300 0.450 0.000 1.002 1009 V CB 1.094 33.132 31.823 0.357 0.000 1.000 1009 V HN 0.137 nan 8.190 nan 0.000 0.477 1010 T N 5.342 120.287 114.554 0.652 0.000 2.841 1010 T HA 0.339 4.683 4.350 -0.009 0.000 0.283 1010 T C -0.144 174.969 174.700 0.687 0.000 1.000 1010 T CA -0.760 61.748 62.100 0.681 0.000 0.977 1010 T CB 1.526 70.786 68.868 0.652 0.000 0.979 1010 T HN 0.673 nan 8.240 nan 0.000 0.446 1011 K N 2.393 123.017 120.400 0.373 0.000 2.451 1011 K HA 0.317 4.632 4.320 -0.009 0.000 0.280 1011 K C -1.292 175.372 176.600 0.107 0.000 1.020 1011 K CA -0.030 56.102 56.287 -0.259 0.000 1.008 1011 K CB 0.237 32.541 32.500 -0.328 0.000 0.917 1011 K HN 0.518 nan 8.250 nan 0.000 0.478 1012 F N 4.211 124.044 119.950 -0.194 0.000 2.630 1012 F HA 0.343 4.865 4.527 -0.009 0.000 0.325 1012 F C 0.313 176.054 175.800 -0.099 0.000 1.184 1012 F CA 0.609 58.582 58.000 -0.044 0.000 1.011 1012 F CB 1.253 40.370 39.000 0.195 0.000 1.268 1012 F HN 0.848 nan 8.300 nan 0.000 0.480 1013 G N 3.521 111.998 108.800 -0.539 0.000 2.634 1013 G HA2 -0.355 3.600 3.960 -0.009 0.000 0.309 1013 G HA3 -0.355 3.600 3.960 -0.009 0.000 0.309 1013 G C 0.799 175.565 174.900 -0.224 0.000 1.265 1013 G CA 0.585 45.451 45.100 -0.391 0.000 0.998 1013 G HN 1.645 nan 8.290 nan 0.000 0.551 1014 S N 0.613 116.224 115.700 -0.148 0.000 2.634 1014 S HA 0.565 5.030 4.470 -0.009 0.000 0.221 1014 S C 1.043 175.609 174.600 -0.056 0.000 0.952 1014 S CA 0.799 58.942 58.200 -0.096 0.000 0.930 1014 S CB 0.346 63.507 63.200 -0.065 0.000 0.780 1014 S HN 2.077 nan 8.310 nan 0.000 0.498 1015 G N 0.106 108.847 108.800 -0.099 0.000 3.255 1015 G HA2 0.576 4.531 3.960 -0.009 0.000 0.161 1015 G HA3 0.576 4.531 3.960 -0.009 0.000 0.161 1015 G C -1.793 172.855 174.900 -0.420 0.000 1.173 1015 G CA -0.855 44.199 45.100 -0.076 0.000 1.106 1015 G HN 0.400 nan 8.290 nan 0.000 0.650 1016 W N -1.094 120.357 121.300 0.252 0.000 3.032 1016 W HA 0.737 5.391 4.660 -0.010 0.000 0.341 1016 W C 0.212 176.854 176.519 0.206 0.000 1.202 1016 W CA -0.160 57.349 57.345 0.273 0.000 1.132 1016 W CB 1.756 31.344 29.460 0.213 0.000 1.465 1016 W HN 0.838 nan 8.180 nan 0.000 0.576 1017 G N 0.003 109.034 108.800 0.384 0.000 2.725 1017 G HA2 0.713 4.668 3.960 -0.009 0.000 0.288 1017 G HA3 0.713 4.668 3.960 -0.009 0.000 0.288 1017 G C -2.578 172.153 174.900 -0.282 0.000 1.399 1017 G CA -0.839 44.066 45.100 -0.325 0.000 0.859 1017 G HN 0.374 nan 8.290 nan 0.000 0.479 1018 F N -0.236 119.106 119.950 -1.014 0.000 2.557 1018 F HA 0.614 5.135 4.527 -0.010 0.000 0.316 1018 F C -1.435 174.093 175.800 -0.453 0.000 1.141 1018 F CA -1.527 56.204 58.000 -0.447 0.000 0.922 1018 F CB 1.671 40.530 39.000 -0.235 0.000 1.194 1018 F HN 0.466 nan 8.300 nan 0.000 0.443 1019 W N 6.919 127.895 121.300 -0.539 0.000 2.437 1019 W HA 0.386 5.041 4.660 -0.008 0.000 0.312 1019 W C 0.590 176.779 176.519 -0.550 0.000 1.242 1019 W CA -0.503 56.647 57.345 -0.325 0.000 1.340 1019 W CB 1.184 30.501 29.460 -0.239 0.000 1.327 1019 W HN 0.362 nan 8.180 nan 0.000 0.476 1020 V N 2.652 122.588 119.914 0.037 0.000 2.591 1020 V HA -0.095 4.020 4.120 -0.009 0.000 0.249 1020 V C 1.068 177.234 176.094 0.121 0.000 1.053 1020 V CA 1.708 64.085 62.300 0.128 0.000 1.068 1020 V CB -0.460 31.492 31.823 0.214 0.000 0.689 1020 V HN 0.580 nan 8.190 nan 0.000 0.462 1021 S N -2.656 113.155 115.700 0.185 0.000 2.672 1021 S HA 0.433 4.898 4.470 -0.009 0.000 0.271 1021 S C -2.729 171.960 174.600 0.150 0.000 1.171 1021 S CA -0.804 57.475 58.200 0.132 0.000 0.817 1021 S CB 1.165 64.442 63.200 0.128 0.000 1.150 1021 S HN -0.065 nan 8.310 nan 0.000 0.478 1022 P HA 0.011 nan 4.420 nan 0.000 0.221 1022 P C 1.069 178.370 177.300 0.001 0.000 1.145 1022 P CA 1.870 64.907 63.100 -0.104 0.000 0.795 1022 P CB -0.142 31.503 31.700 -0.092 0.000 0.775 1023 T N -6.543 108.147 114.554 0.226 0.000 3.043 1023 T HA 0.242 4.587 4.350 -0.009 0.000 0.272 1023 T C 0.261 175.325 174.700 0.608 0.000 0.990 1023 T CA -0.131 62.215 62.100 0.410 0.000 0.897 1023 T CB -0.182 68.851 68.868 0.275 0.000 1.111 1023 T HN -0.250 nan 8.240 nan 0.000 0.529 1024 V N 2.226 122.466 119.914 0.543 0.000 2.444 1024 V HA 0.670 4.785 4.120 -0.009 0.000 0.294 1024 V C -1.392 174.925 176.094 0.372 0.000 1.022 1024 V CA -1.081 61.471 62.300 0.420 0.000 0.850 1024 V CB 1.526 33.502 31.823 0.255 0.000 0.992 1024 V HN 0.468 nan 8.190 nan 0.000 0.426 1025 F N 6.890 126.845 119.950 0.008 0.000 2.507 1025 F HA 0.798 5.319 4.527 -0.009 0.000 0.325 1025 F C -0.288 175.432 175.800 -0.135 0.000 1.116 1025 F CA -0.906 56.842 58.000 -0.421 0.000 0.930 1025 F CB 1.424 39.847 39.000 -0.962 0.000 1.146 1025 F HN 0.523 nan 8.300 nan 0.000 0.447 1026 I N 2.465 122.629 120.570 -0.676 0.000 2.740 1026 I HA 0.869 5.034 4.170 -0.009 0.000 0.303 1026 I C -0.776 174.880 176.117 -0.769 0.000 1.044 1026 I CA -0.475 60.506 61.300 -0.531 0.000 1.064 1026 I CB 2.158 39.969 38.000 -0.314 0.000 1.249 1026 I HN 0.623 nan 8.210 nan 0.000 0.433 1027 T N 1.573 115.775 114.554 -0.586 0.000 2.711 1027 T HA 0.377 4.722 4.350 -0.009 0.000 0.302 1027 T C -0.959 173.572 174.700 -0.282 0.000 1.373 1027 T CA -0.315 61.568 62.100 -0.363 0.000 1.000 1027 T CB 1.893 70.651 68.868 -0.182 0.000 1.483 1027 T HN 0.790 nan 8.240 nan 0.000 0.499 1028 T N 2.329 116.845 114.554 -0.064 0.000 2.771 1028 T HA 0.297 4.642 4.350 -0.009 0.000 0.291 1028 T C 1.477 176.219 174.700 0.071 0.000 0.954 1028 T CA -0.169 61.927 62.100 -0.005 0.000 1.045 1028 T CB 1.055 69.970 68.868 0.078 0.000 0.917 1028 T HN 0.712 nan 8.240 nan 0.000 0.484 1029 T N 2.089 116.673 114.554 0.050 0.000 2.685 1029 T HA -0.243 4.102 4.350 -0.009 0.000 0.268 1029 T C 1.786 176.563 174.700 0.128 0.000 1.034 1029 T CA 1.778 63.926 62.100 0.081 0.000 1.149 1029 T CB -0.478 68.423 68.868 0.055 0.000 0.860 1029 T HN 0.784 nan 8.240 nan 0.000 0.449 1030 H N 1.133 120.235 119.070 0.054 0.000 2.422 1030 H HA -0.054 4.496 4.556 -0.010 0.000 0.298 1030 H C 2.026 177.396 175.328 0.069 0.000 1.098 1030 H CA 1.675 57.755 56.048 0.054 0.000 1.315 1030 H CB -0.305 29.482 29.762 0.043 0.000 1.382 1030 H HN 0.322 nan 8.280 nan 0.000 0.523 1031 V N -1.189 118.754 119.914 0.048 0.000 3.461 1031 V HA 0.149 4.264 4.120 -0.009 0.000 0.267 1031 V C 1.086 177.177 176.094 -0.005 0.000 1.186 1031 V CA 0.117 62.417 62.300 -0.000 0.000 1.154 1031 V CB -0.755 31.149 31.823 0.134 0.000 0.802 1031 V HN 0.186 nan 8.190 nan 0.000 0.474 1032 I N 2.647 123.267 120.570 0.082 0.000 2.741 1032 I HA 0.147 4.311 4.170 -0.009 0.000 0.288 1032 I C -1.835 174.268 176.117 -0.024 0.000 1.192 1032 I CA -1.173 60.188 61.300 0.102 0.000 1.426 1032 I CB 0.073 38.228 38.000 0.259 0.000 1.367 1032 I HN 0.177 nan 8.210 nan 0.000 0.563 1033 P HA -0.037 nan 4.420 nan 0.000 0.262 1033 P C -0.143 177.158 177.300 0.001 0.000 1.182 1033 P CA 0.114 63.152 63.100 -0.103 0.000 0.761 1033 P CB 0.428 32.025 31.700 -0.171 0.000 0.795 1034 T N 1.962 116.492 114.554 -0.039 0.000 2.910 1034 T HA 0.195 4.540 4.350 -0.009 0.000 0.293 1034 T C 0.523 175.202 174.700 -0.036 0.000 1.015 1034 T CA 0.134 62.224 62.100 -0.016 0.000 1.094 1034 T CB -0.376 68.473 68.868 -0.030 0.000 0.968 1034 T HN 0.457 nan 8.240 nan 0.000 0.521 1035 S N 0.609 116.297 115.700 -0.020 0.000 3.521 1035 S HA -0.164 4.301 4.470 -0.009 0.000 0.328 1035 S C 0.324 174.867 174.600 -0.095 0.000 1.165 1035 S CA 0.413 58.586 58.200 -0.044 0.000 0.941 1035 S CB -2.059 61.113 63.200 -0.048 0.000 0.951 1035 S HN 1.235 nan 8.310 nan 0.000 0.539 1036 A N 0.574 123.316 122.820 -0.131 0.000 2.401 1036 A HA 0.544 4.859 4.320 -0.009 0.000 0.259 1036 A C 1.175 178.575 177.584 -0.305 0.000 1.103 1036 A CA -0.226 51.621 52.037 -0.318 0.000 0.789 1036 A CB 0.396 19.022 19.000 -0.624 0.000 1.035 1036 A HN 0.206 nan 8.150 nan 0.000 0.491 1037 K N 0.590 120.812 120.400 -0.297 0.000 2.352 1037 K HA 0.113 4.428 4.320 -0.009 0.000 0.194 1037 K C -0.168 176.298 176.600 -0.222 0.000 1.038 1037 K CA 0.825 56.996 56.287 -0.193 0.000 1.023 1037 K CB 0.282 32.705 32.500 -0.129 0.000 0.840 1037 K HN 0.939 nan 8.250 nan 0.000 0.519 1038 E N -0.934 119.023 120.200 -0.405 0.000 2.423 1038 E HA 0.474 4.819 4.350 -0.009 0.000 0.280 1038 E C -1.280 174.941 176.600 -0.632 0.000 1.030 1038 E CA -0.782 55.425 56.400 -0.322 0.000 0.812 1038 E CB 0.459 30.085 29.700 -0.124 0.000 1.313 1038 E HN -0.123 nan 8.360 nan 0.000 0.456 1039 F N 0.895 120.858 119.950 0.021 0.000 2.562 1039 F HA 0.492 5.014 4.527 -0.008 0.000 0.319 1039 F C -0.353 175.378 175.800 -0.114 0.000 1.154 1039 F CA -1.016 56.872 58.000 -0.186 0.000 0.931 1039 F CB 1.281 40.217 39.000 -0.106 0.000 1.198 1039 F HN 0.600 nan 8.300 nan 0.000 0.444 1040 F N 1.815 121.840 119.950 0.125 0.000 3.093 1040 F HA -0.219 4.303 4.527 -0.010 0.000 0.287 1040 F C 1.389 177.172 175.800 -0.028 0.000 0.882 1040 F CA 0.783 58.773 58.000 -0.018 0.000 1.063 1040 F CB -1.623 37.275 39.000 -0.170 0.000 1.097 1040 F HN 0.918 nan 8.300 nan 0.000 0.604 1041 G N -1.333 107.519 108.800 0.087 0.000 2.199 1041 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.254 1041 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.254 1041 G C -0.025 174.933 174.900 0.096 0.000 0.982 1041 G CA 0.227 45.364 45.100 0.062 0.000 0.632 1041 G HN 0.407 nan 8.290 nan 0.000 0.529 1042 E N 1.913 122.224 120.200 0.185 0.000 2.174 1042 E HA 0.374 4.719 4.350 -0.009 0.000 0.282 1042 E C -2.249 174.477 176.600 0.209 0.000 0.992 1042 E CA -1.880 54.669 56.400 0.248 0.000 0.803 1042 E CB 1.965 31.947 29.700 0.469 0.000 1.090 1042 E HN 0.297 nan 8.360 nan 0.000 0.396 1043 P HA 0.057 nan 4.420 nan 0.000 0.271 1043 P C 1.114 178.499 177.300 0.142 0.000 1.218 1043 P CA -0.158 62.997 63.100 0.091 0.000 0.780 1043 P CB 1.113 32.851 31.700 0.064 0.000 0.901 1044 L N 1.338 122.630 121.223 0.115 0.000 2.089 1044 L HA -0.206 4.128 4.340 -0.009 0.000 0.213 1044 L C 2.612 179.565 176.870 0.138 0.000 1.079 1044 L CA 2.206 57.147 54.840 0.168 0.000 0.758 1044 L CB -1.346 40.792 42.059 0.131 0.000 0.891 1044 L HN 0.475 nan 8.230 nan 0.000 0.433 1045 T N -1.544 113.068 114.554 0.098 0.000 3.025 1045 T HA -0.096 4.249 4.350 -0.009 0.000 0.270 1045 T C 1.599 176.352 174.700 0.089 0.000 1.126 1045 T CA 1.345 63.493 62.100 0.080 0.000 1.105 1045 T CB -0.045 68.858 68.868 0.059 0.000 0.884 1045 T HN 0.277 nan 8.240 nan 0.000 0.522 1046 S N 0.188 115.960 115.700 0.119 0.000 2.554 1046 S HA 0.416 4.881 4.470 -0.009 0.000 0.226 1046 S C 0.190 174.874 174.600 0.139 0.000 0.980 1046 S CA -0.356 57.922 58.200 0.130 0.000 0.939 1046 S CB 0.266 63.558 63.200 0.154 0.000 0.832 1046 S HN 0.453 nan 8.310 nan 0.000 0.486 1047 I N 1.596 122.237 120.570 0.118 0.000 2.474 1047 I HA 0.528 4.693 4.170 -0.009 0.000 0.294 1047 I C -0.151 175.972 176.117 0.011 0.000 1.005 1047 I CA -0.966 60.353 61.300 0.031 0.000 1.113 1047 I CB 1.713 39.761 38.000 0.080 0.000 1.289 1047 I HN 0.007 nan 8.210 nan 0.000 0.436 1048 A N 7.657 130.451 122.820 -0.042 0.000 2.260 1048 A HA 0.614 4.929 4.320 -0.009 0.000 0.312 1048 A C -0.360 177.185 177.584 -0.064 0.000 1.321 1048 A CA -0.409 51.614 52.037 -0.022 0.000 0.928 1048 A CB -0.056 18.941 19.000 -0.005 0.000 1.158 1048 A HN 0.495 nan 8.150 nan 0.000 0.542 1049 I N 2.561 123.088 120.570 -0.071 0.000 2.353 1049 I HA 0.221 4.385 4.170 -0.009 0.000 0.293 1049 I C -0.076 175.988 176.117 -0.089 0.000 0.992 1049 I CA -0.164 61.026 61.300 -0.184 0.000 1.268 1049 I CB 1.010 38.895 38.000 -0.191 0.000 1.387 1049 I HN 0.789 nan 8.210 nan 0.000 0.478 1050 H N 6.027 124.966 119.070 -0.218 0.000 2.791 1050 H HA 0.390 4.937 4.556 -0.015 0.000 0.272 1050 H C -0.460 174.805 175.328 -0.106 0.000 1.188 1050 H CA -0.561 55.421 56.048 -0.110 0.000 1.436 1050 H CB 0.580 30.316 29.762 -0.044 0.000 1.467 1050 H HN 0.534 nan 8.280 nan 0.000 0.500 1051 R N 3.952 124.243 120.500 -0.348 0.000 2.215 1051 R HA 0.608 4.943 4.340 -0.009 0.000 0.337 1051 R C -1.172 174.965 176.300 -0.272 0.000 1.010 1051 R CA -0.575 55.375 56.100 -0.251 0.000 0.871 1051 R CB 0.370 30.565 30.300 -0.175 0.000 1.134 1051 R HN 0.583 nan 8.270 nan 0.000 0.477 1052 A N 4.237 126.953 122.820 -0.172 0.000 2.654 1052 A HA 0.563 4.878 4.320 -0.009 0.000 0.345 1052 A C 0.820 178.415 177.584 0.017 0.000 1.368 1052 A CA 0.084 52.054 52.037 -0.112 0.000 0.895 1052 A CB 0.415 19.375 19.000 -0.067 0.000 1.143 1052 A HN 1.089 nan 8.150 nan 0.000 0.490 1053 G N 1.455 110.250 108.800 -0.008 0.000 2.565 1053 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.295 1053 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.295 1053 G C 0.656 175.589 174.900 0.055 0.000 1.165 1053 G CA 0.488 45.606 45.100 0.029 0.000 0.977 1053 G HN 0.563 nan 8.290 nan 0.000 0.546 1054 E N 0.511 120.764 120.200 0.088 0.000 2.489 1054 E HA 0.281 4.626 4.350 -0.009 0.000 0.193 1054 E C 0.124 176.790 176.600 0.110 0.000 1.057 1054 E CA -0.030 56.421 56.400 0.084 0.000 0.866 1054 E CB 0.109 29.845 29.700 0.061 0.000 0.916 1054 E HN 0.292 nan 8.360 nan 0.000 0.500 1055 F N 0.568 120.515 119.950 -0.005 0.000 2.444 1055 F HA 0.305 4.828 4.527 -0.007 0.000 0.342 1055 F C -0.361 175.419 175.800 -0.034 0.000 1.121 1055 F CA -0.295 57.702 58.000 -0.006 0.000 0.997 1055 F CB 1.431 40.438 39.000 0.012 0.000 1.130 1055 F HN -0.371 nan 8.300 nan 0.000 0.454 1056 T N 7.279 121.614 114.554 -0.365 0.000 2.848 1056 T HA 0.469 4.813 4.350 -0.009 0.000 0.285 1056 T C -1.411 173.075 174.700 -0.356 0.000 0.995 1056 T CA -0.546 61.395 62.100 -0.265 0.000 0.970 1056 T CB 1.615 70.305 68.868 -0.297 0.000 0.976 1056 T HN 0.640 nan 8.240 nan 0.000 0.441 1057 L N 3.430 124.559 121.223 -0.158 0.000 2.346 1057 L HA 0.776 5.110 4.340 -0.009 0.000 0.276 1057 L C -1.705 175.042 176.870 -0.205 0.000 1.006 1057 L CA -0.833 53.984 54.840 -0.037 0.000 0.817 1057 L CB 0.881 43.068 42.059 0.212 0.000 1.272 1057 L HN 0.547 nan 8.230 nan 0.000 0.421 1058 F N 4.100 124.011 119.950 -0.066 0.000 2.467 1058 F HA 0.559 5.084 4.527 -0.004 0.000 0.336 1058 F C 0.051 175.709 175.800 -0.237 0.000 1.123 1058 F CA -0.526 57.353 58.000 -0.202 0.000 0.964 1058 F CB 1.545 40.390 39.000 -0.259 0.000 1.136 1058 F HN 0.376 nan 8.300 nan 0.000 0.447 1059 R N 3.910 124.324 120.500 -0.145 0.000 2.393 1059 R HA 0.578 4.912 4.340 -0.009 0.000 0.315 1059 R C -1.608 174.577 176.300 -0.192 0.000 0.952 1059 R CA -0.480 55.590 56.100 -0.049 0.000 0.842 1059 R CB 0.772 31.090 30.300 0.030 0.000 1.163 1059 R HN 0.498 nan 8.270 nan 0.000 0.450 1060 F N 0.928 121.023 119.950 0.241 0.000 2.403 1060 F HA 0.217 4.741 4.527 -0.006 0.000 0.326 1060 F C 1.494 177.384 175.800 0.150 0.000 1.081 1060 F CA -0.494 57.635 58.000 0.216 0.000 1.041 1060 F CB 1.999 41.149 39.000 0.250 0.000 1.234 1060 F HN 0.555 nan 8.300 nan 0.000 0.503 1061 S N -0.476 115.401 115.700 0.295 0.000 2.597 1061 S HA 0.207 4.671 4.470 -0.009 0.000 0.224 1061 S C -0.214 174.479 174.600 0.155 0.000 0.955 1061 S CA -0.467 57.843 58.200 0.183 0.000 0.933 1061 S CB -0.804 62.476 63.200 0.135 0.000 0.788 1061 S HN 0.700 nan 8.310 nan 0.000 0.488 1062 K N 0.307 120.815 120.400 0.180 0.000 2.551 1062 K HA 0.424 4.739 4.320 -0.009 0.000 0.269 1062 K C -1.685 174.959 176.600 0.073 0.000 0.949 1062 K CA -1.042 55.305 56.287 0.099 0.000 0.849 1062 K CB 1.101 33.645 32.500 0.073 0.000 1.411 1062 K HN -0.148 nan 8.250 nan 0.000 0.432 1063 K N 2.451 122.854 120.400 0.004 0.000 2.378 1063 K HA 0.122 4.437 4.320 -0.009 0.000 0.288 1063 K C 0.569 177.061 176.600 -0.180 0.000 1.057 1063 K CA -0.379 55.867 56.287 -0.069 0.000 0.971 1063 K CB 0.385 32.839 32.500 -0.077 0.000 0.975 1063 K HN 0.453 nan 8.250 nan 0.000 0.475 1064 I N 1.834 122.205 120.570 -0.331 0.000 2.703 1064 I HA -0.050 4.115 4.170 -0.009 0.000 0.259 1064 I C 0.822 176.509 176.117 -0.716 0.000 1.151 1064 I CA 0.902 61.870 61.300 -0.553 0.000 1.470 1064 I CB -0.183 37.309 38.000 -0.847 0.000 1.112 1064 I HN 0.444 nan 8.210 nan 0.000 0.437 1065 R N 1.751 121.772 120.500 -0.799 0.000 2.748 1065 R HA 0.257 4.592 4.340 -0.009 0.000 0.283 1065 R C -1.814 174.249 176.300 -0.396 0.000 1.507 1065 R CA -1.589 54.081 56.100 -0.716 0.000 1.666 1065 R CB 0.321 29.964 30.300 -1.095 0.000 1.237 1065 R HN 0.103 nan 8.270 nan 0.000 0.633 1066 P HA -0.153 nan 4.420 nan 0.000 0.228 1066 P C 0.473 177.691 177.300 -0.137 0.000 1.151 1066 P CA 1.047 64.046 63.100 -0.168 0.000 0.770 1066 P CB 0.308 31.929 31.700 -0.132 0.000 0.786 1067 D N -0.516 119.787 120.400 -0.161 0.000 2.317 1067 D HA -0.050 4.585 4.640 -0.009 0.000 0.211 1067 D C 0.857 177.094 176.300 -0.105 0.000 0.966 1067 D CA 0.296 54.224 54.000 -0.119 0.000 0.876 1067 D CB -0.360 40.366 40.800 -0.123 0.000 0.927 1067 D HN 0.239 nan 8.370 nan 0.000 0.519 1068 L N 1.138 122.282 121.223 -0.131 0.000 2.399 1068 L HA 0.304 4.639 4.340 -0.009 0.000 0.265 1068 L C 0.890 177.726 176.870 -0.056 0.000 1.089 1068 L CA -0.746 54.035 54.840 -0.098 0.000 0.802 1068 L CB 1.661 43.643 42.059 -0.129 0.000 1.180 1068 L HN -0.061 nan 8.230 nan 0.000 0.454 1069 T N -1.585 112.953 114.554 -0.026 0.000 2.912 1069 T HA 0.555 4.900 4.350 -0.009 0.000 0.280 1069 T C 0.197 174.908 174.700 0.018 0.000 0.989 1069 T CA -0.678 61.422 62.100 0.001 0.000 0.995 1069 T CB 1.597 70.475 68.868 0.017 0.000 1.077 1069 T HN 0.667 nan 8.240 nan 0.000 0.531 1070 G N 0.864 109.685 108.800 0.035 0.000 2.390 1070 G HA2 0.540 4.495 3.960 -0.009 0.000 0.270 1070 G HA3 0.540 4.495 3.960 -0.009 0.000 0.270 1070 G C -0.478 174.464 174.900 0.071 0.000 1.211 1070 G CA -0.810 44.324 45.100 0.056 0.000 0.842 1070 G HN 0.732 nan 8.290 nan 0.000 0.519 1071 M N 0.834 120.492 119.600 0.097 0.000 2.706 1071 M HA 0.433 4.907 4.480 -0.009 0.000 0.304 1071 M C -0.045 176.319 176.300 0.107 0.000 1.217 1071 M CA -0.677 54.695 55.300 0.121 0.000 0.922 1071 M CB 2.094 34.806 32.600 0.187 0.000 1.637 1071 M HN 0.255 nan 8.290 nan 0.000 0.492 1072 I N 2.233 122.855 120.570 0.086 0.000 2.371 1072 I HA 0.196 4.360 4.170 -0.009 0.000 0.290 1072 I C -0.870 175.288 176.117 0.068 0.000 1.028 1072 I CA -0.543 60.790 61.300 0.054 0.000 1.345 1072 I CB 0.866 38.872 38.000 0.009 0.000 1.407 1072 I HN 0.353 nan 8.210 nan 0.000 0.501 1073 L N 7.980 129.246 121.223 0.071 0.000 2.313 1073 L HA 0.539 4.873 4.340 -0.009 0.000 0.283 1073 L C -0.653 176.236 176.870 0.031 0.000 1.013 1073 L CA 0.120 55.007 54.840 0.079 0.000 0.816 1073 L CB 1.158 43.288 42.059 0.119 0.000 1.236 1073 L HN 0.555 nan 8.230 nan 0.000 0.419 1074 E N 2.886 123.099 120.200 0.022 0.000 2.359 1074 E HA 0.339 4.683 4.350 -0.009 0.000 0.266 1074 E C -1.093 175.484 176.600 -0.038 0.000 0.920 1074 E CA -0.805 55.596 56.400 0.001 0.000 0.788 1074 E CB 1.688 31.410 29.700 0.036 0.000 1.279 1074 E HN 0.537 nan 8.360 nan 0.000 0.438 1075 E N 1.286 121.452 120.200 -0.057 0.000 1.802 1075 E HA 0.297 4.642 4.350 -0.009 0.000 0.265 1075 E C 0.210 176.774 176.600 -0.060 0.000 1.168 1075 E CA -0.197 56.146 56.400 -0.094 0.000 1.033 1075 E CB 0.105 29.765 29.700 -0.068 0.000 1.095 1075 E HN 0.731 nan 8.360 nan 0.000 0.436 1076 G N 1.407 110.172 108.800 -0.059 0.000 2.741 1076 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.222 1076 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.222 1076 G C -0.053 174.858 174.900 0.019 0.000 1.364 1076 G CA -0.596 44.477 45.100 -0.045 0.000 0.866 1076 G HN 0.784 nan 8.290 nan 0.000 0.555 1077 C N -2.577 116.718 119.300 -0.009 0.000 3.285 1077 C HA 0.914 5.369 4.460 -0.009 0.000 0.320 1077 C C -2.738 172.210 174.990 -0.071 0.000 1.411 1077 C CA -1.742 57.264 59.018 -0.020 0.000 1.429 1077 C CB 1.021 28.676 27.740 -0.142 0.000 1.812 1077 C HN 0.854 nan 8.230 nan 0.000 0.454 1078 P HA 0.237 nan 4.420 nan 0.000 0.268 1078 P C -0.456 176.787 177.300 -0.095 0.000 1.205 1078 P CA 0.372 63.427 63.100 -0.075 0.000 0.771 1078 P CB 0.371 32.031 31.700 -0.067 0.000 0.858 1079 E N 1.885 122.045 120.200 -0.067 0.000 2.452 1079 E HA 0.197 4.541 4.350 -0.009 0.000 0.261 1079 E C 1.041 177.600 176.600 -0.068 0.000 0.987 1079 E CA 0.853 57.216 56.400 -0.062 0.000 0.926 1079 E CB -0.455 29.218 29.700 -0.044 0.000 0.934 1079 E HN 0.729 nan 8.360 nan 0.000 0.452 1080 G N 3.154 111.912 108.800 -0.070 0.000 2.213 1080 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.226 1080 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.226 1080 G C 0.319 175.159 174.900 -0.099 0.000 0.992 1080 G CA 0.115 45.173 45.100 -0.069 0.000 0.632 1080 G HN 0.645 nan 8.290 nan 0.000 0.511 1081 T N 1.345 115.808 114.554 -0.153 0.000 2.928 1081 T HA 0.424 4.768 4.350 -0.009 0.000 0.305 1081 T C 0.473 175.062 174.700 -0.185 0.000 1.035 1081 T CA 0.265 62.216 62.100 -0.249 0.000 1.145 1081 T CB 2.164 70.747 68.868 -0.475 0.000 0.963 1081 T HN 0.492 nan 8.240 nan 0.000 0.545 1082 V N 3.959 123.780 119.914 -0.155 0.000 2.333 1082 V HA 0.261 4.376 4.120 -0.009 0.000 0.274 1082 V C 0.412 176.473 176.094 -0.055 0.000 1.028 1082 V CA -0.690 61.563 62.300 -0.078 0.000 0.851 1082 V CB 0.390 32.188 31.823 -0.042 0.000 1.000 1082 V HN 1.060 nan 8.190 nan 0.000 0.456 1083 C N 2.972 122.258 119.300 -0.023 0.000 2.451 1083 C HA 0.764 5.219 4.460 -0.009 0.000 0.391 1083 C C 0.606 175.596 174.990 0.000 0.000 1.286 1083 C CA -0.479 58.567 59.018 0.047 0.000 1.935 1083 C CB 1.998 29.796 27.740 0.097 0.000 2.188 1083 C HN 0.779 nan 8.230 nan 0.000 0.523 1084 S N 0.263 115.958 115.700 -0.009 0.000 2.532 1084 S HA 0.529 4.993 4.470 -0.009 0.000 0.299 1084 S C -0.898 173.553 174.600 -0.249 0.000 1.105 1084 S CA -0.398 57.745 58.200 -0.095 0.000 1.018 1084 S CB 1.468 64.653 63.200 -0.024 0.000 1.021 1084 S HN 0.463 nan 8.310 nan 0.000 0.483 1085 V N 4.549 124.240 119.914 -0.372 0.000 2.385 1085 V HA 0.277 4.392 4.120 -0.009 0.000 0.269 1085 V C -0.030 175.871 176.094 -0.321 0.000 1.043 1085 V CA -0.499 61.490 62.300 -0.518 0.000 0.906 1085 V CB 0.676 32.081 31.823 -0.696 0.000 0.995 1085 V HN 0.744 nan 8.190 nan 0.000 0.467 1086 L N 6.308 127.317 121.223 -0.356 0.000 2.404 1086 L HA 0.317 4.652 4.340 -0.009 0.000 0.277 1086 L C -0.172 176.637 176.870 -0.101 0.000 1.184 1086 L CA -0.076 54.515 54.840 -0.416 0.000 1.013 1086 L CB -0.207 41.372 42.059 -0.799 0.000 1.318 1086 L HN 0.451 nan 8.230 nan 0.000 0.435 1087 I N 3.122 123.712 120.570 0.033 0.000 2.352 1087 I HA 0.198 4.362 4.170 -0.009 0.000 0.290 1087 I C 0.438 176.494 176.117 -0.103 0.000 1.036 1087 I CA 0.007 61.246 61.300 -0.101 0.000 1.336 1087 I CB 1.075 39.000 38.000 -0.125 0.000 1.407 1087 I HN 0.493 nan 8.210 nan 0.000 0.497 1088 K N 6.454 126.565 120.400 -0.482 0.000 2.182 1088 K HA 0.529 4.844 4.320 -0.009 0.000 0.262 1088 K C -0.275 176.047 176.600 -0.463 0.000 0.957 1088 K CA -0.894 55.058 56.287 -0.559 0.000 0.842 1088 K CB 2.127 34.100 32.500 -0.878 0.000 1.099 1088 K HN 0.387 nan 8.250 nan 0.000 0.438 1089 R N 1.280 121.697 120.500 -0.139 0.000 2.787 1089 R HA 0.164 4.499 4.340 -0.009 0.000 0.271 1089 R C 0.226 176.641 176.300 0.192 0.000 0.993 1089 R CA -0.672 55.472 56.100 0.073 0.000 0.993 1089 R CB 0.941 31.255 30.300 0.022 0.000 1.155 1089 R HN 0.671 nan 8.270 nan 0.000 0.486 1090 D N 0.235 120.786 120.400 0.251 0.000 2.309 1090 D HA -0.066 4.568 4.640 -0.009 0.000 0.212 1090 D C 0.356 176.731 176.300 0.125 0.000 0.968 1090 D CA 1.326 55.457 54.000 0.217 0.000 0.882 1090 D CB 0.306 41.205 40.800 0.164 0.000 0.918 1090 D HN 0.243 nan 8.370 nan 0.000 0.503 1091 S N -0.963 114.785 115.700 0.079 0.000 2.614 1091 S HA 0.335 4.800 4.470 -0.009 0.000 0.230 1091 S C 1.462 176.070 174.600 0.014 0.000 0.952 1091 S CA 0.315 58.539 58.200 0.040 0.000 0.949 1091 S CB 0.757 63.971 63.200 0.024 0.000 0.786 1091 S HN 0.414 nan 8.310 nan 0.000 0.478 1092 G N 1.508 110.318 108.800 0.018 0.000 2.176 1092 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.253 1092 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.253 1092 G C -0.261 174.576 174.900 -0.105 0.000 0.979 1092 G CA -0.192 44.889 45.100 -0.030 0.000 0.641 1092 G HN 0.526 nan 8.290 nan 0.000 0.530 1093 E N -0.012 120.128 120.200 -0.100 0.000 2.383 1093 E HA 0.617 4.962 4.350 -0.009 0.000 0.264 1093 E C 0.510 176.949 176.600 -0.269 0.000 1.050 1093 E CA 0.103 56.410 56.400 -0.155 0.000 0.896 1093 E CB 0.875 30.515 29.700 -0.100 0.000 0.982 1093 E HN 0.391 nan 8.360 nan 0.000 0.424 1094 L N 3.395 124.387 121.223 -0.385 0.000 2.349 1094 L HA 0.437 4.772 4.340 -0.009 0.000 0.278 1094 L C -1.073 175.586 176.870 -0.351 0.000 0.996 1094 L CA -0.769 53.658 54.840 -0.688 0.000 0.825 1094 L CB 0.674 41.948 42.059 -1.309 0.000 1.243 1094 L HN 0.333 nan 8.230 nan 0.000 0.412 1095 L N 5.685 126.847 121.223 -0.101 0.000 2.442 1095 L HA 0.397 4.732 4.340 -0.009 0.000 0.261 1095 L C -2.280 174.710 176.870 0.201 0.000 1.000 1095 L CA -1.075 53.790 54.840 0.042 0.000 0.882 1095 L CB 1.734 43.780 42.059 -0.022 0.000 1.207 1095 L HN 0.329 nan 8.230 nan 0.000 0.443 1096 P HA 0.170 nan 4.420 nan 0.000 0.266 1096 P C -0.587 176.731 177.300 0.030 0.000 1.586 1096 P CA -0.157 63.040 63.100 0.161 0.000 1.088 1096 P CB 0.328 32.163 31.700 0.224 0.000 1.584 1097 L N 2.821 124.017 121.223 -0.047 0.000 2.313 1097 L HA 0.385 4.720 4.340 -0.009 0.000 0.282 1097 L C 1.155 177.968 176.870 -0.096 0.000 1.092 1097 L CA -0.691 54.104 54.840 -0.075 0.000 0.831 1097 L CB 0.626 42.616 42.059 -0.114 0.000 1.159 1097 L HN 0.276 nan 8.230 nan 0.000 0.442 1098 A N 4.166 126.956 122.820 -0.050 0.000 2.425 1098 A HA 0.493 4.807 4.320 -0.009 0.000 0.249 1098 A C -0.313 177.240 177.584 -0.051 0.000 1.084 1098 A CA -0.183 51.830 52.037 -0.041 0.000 0.781 1098 A CB 1.018 20.011 19.000 -0.012 0.000 1.019 1098 A HN 0.527 nan 8.150 nan 0.000 0.490 1099 V N 3.569 123.455 119.914 -0.047 0.000 2.777 1099 V HA 0.584 4.699 4.120 -0.009 0.000 0.306 1099 V C -0.364 175.726 176.094 -0.006 0.000 1.112 1099 V CA -0.819 61.467 62.300 -0.023 0.000 0.917 1099 V CB 1.789 33.596 31.823 -0.027 0.000 1.018 1099 V HN 1.061 nan 8.190 nan 0.000 0.426 1100 R N 7.161 127.660 120.500 -0.001 0.000 2.202 1100 R HA 0.530 4.865 4.340 -0.009 0.000 0.334 1100 R C -0.309 175.990 176.300 -0.002 0.000 1.036 1100 R CA -0.653 55.439 56.100 -0.013 0.000 0.878 1100 R CB 0.826 31.117 30.300 -0.015 0.000 1.067 1100 R HN 0.713 nan 8.270 nan 0.000 0.457 1101 M N 3.118 122.707 119.600 -0.017 0.000 2.233 1101 M HA 0.228 4.703 4.480 -0.009 0.000 0.350 1101 M C 0.854 177.137 176.300 -0.027 0.000 1.176 1101 M CA -0.002 55.292 55.300 -0.010 0.000 1.150 1101 M CB 1.009 33.590 32.600 -0.031 0.000 1.530 1101 M HN 0.838 nan 8.290 nan 0.000 0.459 1102 G N 1.289 110.077 108.800 -0.021 0.000 2.945 1102 G HA2 0.724 4.679 3.960 -0.009 0.000 0.156 1102 G HA3 0.724 4.679 3.960 -0.009 0.000 0.156 1102 G C -0.872 174.003 174.900 -0.041 0.000 1.375 1102 G CA -0.364 44.719 45.100 -0.028 0.000 1.039 1102 G HN 0.843 nan 8.290 nan 0.000 0.586 1103 A N -0.901 121.895 122.820 -0.040 0.000 2.302 1103 A HA 0.659 4.974 4.320 -0.009 0.000 0.285 1103 A C -0.044 177.498 177.584 -0.069 0.000 1.105 1103 A CA -0.514 51.495 52.037 -0.048 0.000 0.816 1103 A CB 0.289 19.268 19.000 -0.035 0.000 1.067 1103 A HN 0.469 nan 8.150 nan 0.000 0.489 1104 I N 0.998 121.519 120.570 -0.082 0.000 2.519 1104 I HA 0.484 4.649 4.170 -0.009 0.000 0.287 1104 I C 0.636 176.690 176.117 -0.105 0.000 1.047 1104 I CA 0.427 61.644 61.300 -0.137 0.000 1.381 1104 I CB 1.240 39.152 38.000 -0.147 0.000 1.417 1104 I HN 0.786 nan 8.210 nan 0.000 0.540 1105 A N 3.868 126.603 122.820 -0.142 0.000 2.601 1105 A HA 0.602 4.917 4.320 -0.009 0.000 0.291 1105 A C -1.029 176.544 177.584 -0.018 0.000 1.075 1105 A CA -0.558 51.450 52.037 -0.048 0.000 0.671 1105 A CB 1.316 20.297 19.000 -0.033 0.000 1.277 1105 A HN 0.491 nan 8.150 nan 0.000 0.417 1106 S N 1.033 116.772 115.700 0.065 0.000 2.430 1106 S HA 0.573 5.038 4.470 -0.009 0.000 0.289 1106 S C -0.060 174.557 174.600 0.029 0.000 1.143 1106 S CA -0.054 58.202 58.200 0.092 0.000 1.067 1106 S CB -0.118 63.138 63.200 0.093 0.000 0.964 1106 S HN 0.515 nan 8.310 nan 0.000 0.485 1107 M N 2.400 122.008 119.600 0.013 0.000 2.705 1107 M HA 0.574 5.049 4.480 -0.009 0.000 0.311 1107 M C -0.169 176.130 176.300 -0.002 0.000 1.214 1107 M CA -0.936 54.362 55.300 -0.004 0.000 0.920 1107 M CB 1.406 33.992 32.600 -0.023 0.000 1.687 1107 M HN 0.297 nan 8.290 nan 0.000 0.481 1108 R N 1.867 122.363 120.500 -0.007 0.000 2.371 1108 R HA 0.625 4.960 4.340 -0.009 0.000 0.312 1108 R C -2.037 174.254 176.300 -0.016 0.000 0.980 1108 R CA 0.001 56.096 56.100 -0.008 0.000 0.867 1108 R CB 0.330 30.627 30.300 -0.005 0.000 1.163 1108 R HN 0.692 nan 8.270 nan 0.000 0.492 1109 I N 4.708 125.264 120.570 -0.023 0.000 2.410 1109 I HA 0.221 4.386 4.170 -0.009 0.000 0.286 1109 I C 0.024 176.117 176.117 -0.039 0.000 1.009 1109 I CA -0.741 60.539 61.300 -0.034 0.000 1.111 1109 I CB 1.944 39.915 38.000 -0.049 0.000 1.262 1109 I HN 0.703 nan 8.210 nan 0.000 0.443 1110 Q N 4.415 124.195 119.800 -0.032 0.000 2.434 1110 Q HA -0.276 4.059 4.340 -0.009 0.000 0.299 1110 Q C 1.150 177.137 176.000 -0.022 0.000 1.286 1110 Q CA 0.787 56.571 55.803 -0.030 0.000 0.872 1110 Q CB -1.245 27.463 28.738 -0.050 0.000 1.193 1110 Q HN 1.256 nan 8.270 nan 0.000 0.466 1111 G N -0.552 108.240 108.800 -0.014 0.000 2.234 1111 G HA2 -0.361 3.594 3.960 -0.009 0.000 0.260 1111 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.260 1111 G C 0.137 175.035 174.900 -0.004 0.000 0.987 1111 G CA 0.440 45.536 45.100 -0.006 0.000 0.625 1111 G HN 0.365 nan 8.290 nan 0.000 0.532 1112 R N -0.287 120.206 120.500 -0.011 0.000 2.404 1112 R HA 0.610 4.945 4.340 -0.009 0.000 0.291 1112 R C -0.162 176.137 176.300 -0.002 0.000 1.025 1112 R CA -0.867 55.230 56.100 -0.004 0.000 0.991 1112 R CB 1.424 31.718 30.300 -0.010 0.000 1.053 1112 R HN 0.183 nan 8.270 nan 0.000 0.479 1113 L N 3.775 125.002 121.223 0.007 0.000 2.315 1113 L HA 0.218 4.552 4.340 -0.009 0.000 0.283 1113 L C -0.997 175.887 176.870 0.024 0.000 1.089 1113 L CA 0.034 54.882 54.840 0.013 0.000 0.833 1113 L CB 1.190 43.256 42.059 0.012 0.000 1.170 1113 L HN 0.323 nan 8.230 nan 0.000 0.442 1114 V N 5.224 125.152 119.914 0.023 0.000 2.350 1114 V HA 0.220 4.335 4.120 -0.009 0.000 0.285 1114 V C -0.625 175.500 176.094 0.053 0.000 1.014 1114 V CA -0.733 61.584 62.300 0.029 0.000 0.831 1114 V CB 0.961 32.776 31.823 -0.013 0.000 1.000 1114 V HN 0.743 nan 8.190 nan 0.000 0.433 1115 H N 3.748 122.806 119.070 -0.019 0.000 2.846 1115 H HA 0.665 5.220 4.556 -0.001 0.000 0.278 1115 H C 0.290 175.594 175.328 -0.039 0.000 1.117 1115 H CA 0.747 56.777 56.048 -0.030 0.000 1.406 1115 H CB 0.634 30.377 29.762 -0.031 0.000 1.445 1115 H HN 0.819 nan 8.280 nan 0.000 0.469 1116 G N 3.069 111.669 108.800 -0.333 0.000 2.911 1116 G HA2 0.344 4.299 3.960 -0.009 0.000 0.299 1116 G HA3 0.344 4.299 3.960 -0.009 0.000 0.299 1116 G C -1.543 173.182 174.900 -0.290 0.000 1.283 1116 G CA -0.854 44.068 45.100 -0.297 0.000 0.805 1116 G HN 0.604 nan 8.290 nan 0.000 0.548 1117 Q N 0.009 119.674 119.800 -0.224 0.000 2.285 1117 Q HA 0.543 4.878 4.340 -0.009 0.000 0.269 1117 Q C -0.275 175.654 176.000 -0.118 0.000 1.030 1117 Q CA -0.668 55.035 55.803 -0.167 0.000 0.788 1117 Q CB 1.815 30.456 28.738 -0.162 0.000 1.266 1117 Q HN 0.825 nan 8.270 nan 0.000 0.438 1118 S N 1.667 117.327 115.700 -0.068 0.000 2.652 1118 S HA 0.930 5.395 4.470 -0.009 0.000 0.270 1118 S C 0.141 174.751 174.600 0.017 0.000 1.243 1118 S CA -0.004 58.184 58.200 -0.020 0.000 0.999 1118 S CB 1.644 64.835 63.200 -0.016 0.000 0.973 1118 S HN 0.739 nan 8.310 nan 0.000 0.544 1119 G N 0.099 108.936 108.800 0.062 0.000 2.698 1119 G HA2 0.538 4.493 3.960 -0.009 0.000 0.293 1119 G HA3 0.538 4.493 3.960 -0.009 0.000 0.293 1119 G C -1.530 173.410 174.900 0.067 0.000 1.437 1119 G CA -0.974 44.172 45.100 0.076 0.000 0.852 1119 G HN 0.885 nan 8.290 nan 0.000 0.499 1120 M N 2.259 121.884 119.600 0.042 0.000 2.149 1120 M HA 0.542 5.017 4.480 -0.009 0.000 0.342 1120 M C -0.710 175.603 176.300 0.023 0.000 1.068 1120 M CA -0.721 54.596 55.300 0.030 0.000 0.991 1120 M CB 0.775 33.384 32.600 0.015 0.000 1.596 1120 M HN 0.380 nan 8.290 nan 0.000 0.439 1121 L N 5.810 127.046 121.223 0.022 0.000 2.456 1121 L HA 0.090 4.424 4.340 -0.009 0.000 0.272 1121 L C -0.055 176.814 176.870 -0.001 0.000 1.189 1121 L CA 0.044 54.886 54.840 0.004 0.000 0.846 1121 L CB 0.514 42.574 42.059 0.002 0.000 1.111 1121 L HN 0.801 nan 8.230 nan 0.000 0.475 1122 L N 2.881 124.099 121.223 -0.009 0.000 3.141 1122 L HA 0.134 4.469 4.340 -0.009 0.000 0.263 1122 L C 1.197 178.064 176.870 -0.006 0.000 1.312 1122 L CA -0.045 54.791 54.840 -0.006 0.000 1.012 1122 L CB -0.064 41.991 42.059 -0.007 0.000 1.408 1122 L HN 0.780 nan 8.230 nan 0.000 0.559 1123 T N -3.989 110.560 114.554 -0.007 0.000 3.037 1123 T HA 0.447 4.791 4.350 -0.009 0.000 0.252 1123 T C 0.837 175.536 174.700 -0.002 0.000 1.073 1123 T CA 0.427 62.523 62.100 -0.006 0.000 1.091 1123 T CB 0.897 69.758 68.868 -0.011 0.000 0.935 1123 T HN 0.370 nan 8.240 nan 0.000 0.488 1124 G N -0.418 108.382 108.800 -0.001 0.000 2.342 1124 G HA2 0.536 4.490 3.960 -0.009 0.000 0.297 1124 G HA3 0.536 4.490 3.960 -0.009 0.000 0.297 1124 G C 0.581 175.482 174.900 0.002 0.000 1.313 1124 G CA -0.131 44.969 45.100 0.001 0.000 0.830 1124 G HN 0.251 nan 8.290 nan 0.000 0.506 1125 A N -0.595 122.227 122.820 0.003 0.000 1.902 1125 A HA 0.169 4.484 4.320 -0.009 0.000 0.217 1125 A C 1.077 178.664 177.584 0.006 0.000 1.181 1125 A CA 2.010 54.049 52.037 0.004 0.000 0.623 1125 A CB -0.228 18.775 19.000 0.004 0.000 0.818 1125 A HN 0.805 nan 8.150 nan 0.000 0.443 1126 N N -1.566 117.138 118.700 0.006 0.000 2.607 1126 N HA 0.443 5.177 4.740 -0.009 0.000 0.271 1126 N C 0.539 176.054 175.510 0.009 0.000 1.142 1126 N CA 0.502 53.557 53.050 0.009 0.000 0.810 1126 N CB 1.381 39.873 38.487 0.009 0.000 1.306 1126 N HN 0.170 nan 8.380 nan 0.000 0.536 1127 A N 3.776 126.602 122.820 0.010 0.000 1.912 1127 A HA -0.270 4.045 4.320 -0.009 0.000 0.217 1127 A C 1.941 179.532 177.584 0.012 0.000 1.309 1127 A CA 2.165 54.208 52.037 0.010 0.000 0.726 1127 A CB -0.653 18.354 19.000 0.012 0.000 0.840 1127 A HN 0.647 nan 8.150 nan 0.000 0.473 1128 K N -0.277 120.134 120.400 0.019 0.000 2.113 1128 K HA -0.114 4.200 4.320 -0.009 0.000 0.208 1128 K C 1.840 178.450 176.600 0.018 0.000 1.047 1128 K CA 2.076 58.376 56.287 0.021 0.000 0.928 1128 K CB -1.079 31.439 32.500 0.029 0.000 0.716 1128 K HN 0.462 nan 8.250 nan 0.000 0.446 1129 G N -0.214 108.595 108.800 0.015 0.000 2.443 1129 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.219 1129 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.219 1129 G C 1.277 176.183 174.900 0.011 0.000 1.131 1129 G CA 0.957 46.065 45.100 0.013 0.000 0.775 1129 G HN 0.366 nan 8.290 nan 0.000 0.547 1130 M N -0.243 119.363 119.600 0.009 0.000 2.371 1130 M HA 0.225 4.699 4.480 -0.009 0.000 0.246 1130 M C 0.265 176.568 176.300 0.006 0.000 1.103 1130 M CA 0.172 55.476 55.300 0.007 0.000 1.010 1130 M CB 0.440 33.042 32.600 0.005 0.000 1.457 1130 M HN 0.020 nan 8.290 nan 0.000 0.486 1131 D N 0.945 121.350 120.400 0.008 0.000 2.907 1131 D HA -0.141 4.494 4.640 -0.009 0.000 0.226 1131 D C -0.432 175.869 176.300 0.002 0.000 1.141 1131 D CA 0.676 54.680 54.000 0.007 0.000 0.779 1131 D CB -1.507 39.298 40.800 0.008 0.000 1.095 1131 D HN 0.364 nan 8.370 nan 0.000 0.430 1132 L N -0.439 120.783 121.223 -0.000 0.000 3.096 1132 L HA 0.598 4.933 4.340 -0.009 0.000 0.272 1132 L C 1.201 178.064 176.870 -0.012 0.000 1.311 1132 L CA -0.249 54.586 54.840 -0.007 0.000 0.943 1132 L CB 0.686 42.742 42.059 -0.005 0.000 1.348 1132 L HN 0.201 nan 8.230 nan 0.000 0.562 1133 G N -0.519 108.273 108.800 -0.012 0.000 3.021 1133 G HA2 0.545 4.500 3.960 -0.009 0.000 0.290 1133 G HA3 0.545 4.500 3.960 -0.009 0.000 0.290 1133 G C -0.651 174.229 174.900 -0.033 0.000 1.291 1133 G CA -0.230 44.859 45.100 -0.018 0.000 0.834 1133 G HN 0.025 nan 8.290 nan 0.000 0.564 1134 T N -1.426 113.106 114.554 -0.036 0.000 2.918 1134 T HA 0.702 5.047 4.350 -0.009 0.000 0.283 1134 T C 0.230 174.953 174.700 0.039 0.000 1.001 1134 T CA -0.354 61.708 62.100 -0.063 0.000 1.041 1134 T CB 1.231 69.970 68.868 -0.214 0.000 1.028 1134 T HN 1.111 nan 8.240 nan 0.000 0.511 1135 I N -2.475 118.136 120.570 0.068 0.000 3.174 1135 I HA 0.698 4.862 4.170 -0.009 0.000 0.313 1135 I C -3.199 173.011 176.117 0.154 0.000 1.155 1135 I CA -3.640 57.723 61.300 0.104 0.000 0.977 1135 I CB 1.679 39.727 38.000 0.081 0.000 1.248 1135 I HN 0.326 nan 8.210 nan 0.000 0.453 1136 P HA 0.239 nan 4.420 nan 0.000 0.265 1136 P C 0.579 177.987 177.300 0.180 0.000 1.193 1136 P CA 1.138 64.332 63.100 0.157 0.000 0.765 1136 P CB 0.739 32.509 31.700 0.117 0.000 0.823 1137 G N 2.672 111.606 108.800 0.224 0.000 2.278 1137 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.210 1137 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.210 1137 G C 0.780 175.935 174.900 0.425 0.000 1.000 1137 G CA -0.091 45.164 45.100 0.259 0.000 0.635 1137 G HN 0.471 nan 8.290 nan 0.000 0.495 1138 D N 0.514 121.143 120.400 0.381 0.000 2.349 1138 D HA 0.196 4.830 4.640 -0.009 0.000 0.215 1138 D C 1.306 177.907 176.300 0.501 0.000 1.016 1138 D CA 0.271 54.501 54.000 0.383 0.000 0.870 1138 D CB -0.114 40.756 40.800 0.117 0.000 0.917 1138 D HN 0.468 nan 8.370 nan 0.000 0.524 1139 C N 0.313 119.914 119.300 0.501 0.000 2.657 1139 C HA 0.408 4.863 4.460 -0.009 0.000 0.420 1139 C C 1.937 177.182 174.990 0.424 0.000 1.323 1139 C CA 0.926 60.208 59.018 0.439 0.000 1.894 1139 C CB 0.064 27.979 27.740 0.291 0.000 2.681 1139 C HN 0.689 nan 8.230 nan 0.000 0.613 1140 G N 1.539 110.541 108.800 0.337 0.000 2.238 1140 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.217 1140 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.217 1140 G C 0.262 175.316 174.900 0.256 0.000 0.996 1140 G CA 0.178 45.437 45.100 0.264 0.000 0.632 1140 G HN 1.420 nan 8.290 nan 0.000 0.503 1141 A N 2.461 125.458 122.820 0.294 0.000 2.511 1141 A HA 0.572 4.887 4.320 -0.009 0.000 0.242 1141 A C -1.186 176.466 177.584 0.114 0.000 1.069 1141 A CA 0.044 52.158 52.037 0.129 0.000 0.763 1141 A CB 0.119 19.113 19.000 -0.009 0.000 1.001 1141 A HN 0.347 nan 8.150 nan 0.000 0.498 1142 P HA 0.196 nan 4.420 nan 0.000 0.278 1142 P C -1.341 175.924 177.300 -0.059 0.000 1.238 1142 P CA 0.099 63.076 63.100 -0.205 0.000 0.794 1142 P CB 0.501 31.660 31.700 -0.902 0.000 0.955 1143 Y N 1.519 121.713 120.300 -0.177 0.000 2.353 1143 Y HA 0.366 4.912 4.550 -0.007 0.000 0.340 1143 Y C 0.791 176.653 175.900 -0.062 0.000 0.972 1143 Y CA -0.529 57.525 58.100 -0.077 0.000 1.157 1143 Y CB 1.268 39.729 38.460 0.003 0.000 1.157 1143 Y HN 0.193 nan 8.280 nan 0.000 0.495 1144 V N 2.188 122.143 119.914 0.068 0.000 3.102 1144 V HA 0.892 5.007 4.120 -0.009 0.000 0.312 1144 V C -1.543 174.764 176.094 0.354 0.000 1.135 1144 V CA -1.336 61.052 62.300 0.147 0.000 1.022 1144 V CB 2.381 34.209 31.823 0.009 0.000 1.056 1144 V HN 0.655 nan 8.190 nan 0.000 0.436 1145 Y N -0.837 119.578 120.300 0.192 0.000 2.641 1145 Y HA 0.734 5.278 4.550 -0.010 0.000 0.333 1145 Y C -1.024 174.812 175.900 -0.108 0.000 1.174 1145 Y CA -1.248 56.898 58.100 0.075 0.000 1.057 1145 Y CB 1.773 40.239 38.460 0.009 0.000 1.322 1145 Y HN 0.829 nan 8.280 nan 0.000 0.457 1146 K N 2.569 122.757 120.400 -0.353 0.000 2.213 1146 K HA 0.514 4.829 4.320 -0.009 0.000 0.270 1146 K C -1.106 175.305 176.600 -0.316 0.000 1.002 1146 K CA -0.917 54.946 56.287 -0.707 0.000 0.868 1146 K CB 1.154 32.972 32.500 -1.137 0.000 1.093 1146 K HN 0.868 nan 8.250 nan 0.000 0.454 1147 R N 3.528 123.833 120.500 -0.325 0.000 2.388 1147 R HA 0.373 4.707 4.340 -0.009 0.000 0.314 1147 R C -0.189 176.017 176.300 -0.156 0.000 0.959 1147 R CA 0.585 56.599 56.100 -0.144 0.000 0.851 1147 R CB 0.962 31.195 30.300 -0.111 0.000 1.168 1147 R HN 0.941 nan 8.270 nan 0.000 0.472 1148 A N 3.808 126.556 122.820 -0.120 0.000 5.195 1148 A HA -0.308 4.007 4.320 -0.009 0.000 0.310 1148 A C 0.003 177.500 177.584 -0.145 0.000 1.951 1148 A CA 1.206 53.181 52.037 -0.103 0.000 0.714 1148 A CB -1.273 17.684 19.000 -0.071 0.000 1.301 1148 A HN 0.789 nan 8.150 nan 0.000 0.369 1149 N N 1.876 120.504 118.700 -0.120 0.000 2.275 1149 N HA 0.236 4.970 4.740 -0.009 0.000 0.236 1149 N C -1.188 174.248 175.510 -0.122 0.000 1.154 1149 N CA 0.354 53.333 53.050 -0.118 0.000 0.866 1149 N CB 0.369 38.822 38.487 -0.056 0.000 1.093 1149 N HN 0.594 nan 8.380 nan 0.000 0.515 1150 D N -0.208 120.088 120.400 -0.173 0.000 2.502 1150 D HA 0.186 4.821 4.640 -0.009 0.000 0.249 1150 D C -0.442 175.726 176.300 -0.220 0.000 1.092 1150 D CA -0.314 53.612 54.000 -0.123 0.000 0.839 1150 D CB 1.398 42.150 40.800 -0.079 0.000 1.264 1150 D HN -0.030 nan 8.370 nan 0.000 0.511 1151 W N 1.450 122.696 121.300 -0.088 0.000 2.287 1151 W HA 0.372 5.026 4.660 -0.010 0.000 0.313 1151 W C -0.040 176.379 176.519 -0.167 0.000 1.267 1151 W CA -0.364 56.907 57.345 -0.124 0.000 1.201 1151 W CB 1.079 30.504 29.460 -0.058 0.000 1.196 1151 W HN -0.019 nan 8.180 nan 0.000 0.536 1152 V N 5.092 124.953 119.914 -0.087 0.000 2.604 1152 V HA 0.413 4.528 4.120 -0.009 0.000 0.305 1152 V C -0.663 175.377 176.094 -0.091 0.000 1.043 1152 V CA -1.212 60.969 62.300 -0.199 0.000 0.888 1152 V CB 1.562 33.026 31.823 -0.600 0.000 0.995 1152 V HN 0.264 nan 8.190 nan 0.000 0.429 1153 V N 5.563 125.481 119.914 0.007 0.000 2.435 1153 V HA 0.437 4.552 4.120 -0.009 0.000 0.290 1153 V C 0.616 176.750 176.094 0.067 0.000 1.030 1153 V CA 0.048 62.348 62.300 0.001 0.000 0.881 1153 V CB 1.356 33.142 31.823 -0.062 0.000 0.983 1153 V HN 1.206 nan 8.190 nan 0.000 0.445 1154 C N 3.394 122.762 119.300 0.113 0.000 3.525 1154 C HA 0.868 5.323 4.460 -0.009 0.000 0.289 1154 C C 0.720 175.743 174.990 0.055 0.000 1.496 1154 C CA -0.054 59.030 59.018 0.109 0.000 1.804 1154 C CB -1.118 26.738 27.740 0.193 0.000 2.708 1154 C HN 1.348 nan 8.230 nan 0.000 0.642 1155 G N 0.338 109.190 108.800 0.086 0.000 2.356 1155 G HA2 0.566 4.521 3.960 -0.009 0.000 0.294 1155 G HA3 0.566 4.521 3.960 -0.009 0.000 0.294 1155 G C -1.546 173.394 174.900 0.067 0.000 1.423 1155 G CA 0.252 45.383 45.100 0.051 0.000 0.806 1155 G HN 1.171 nan 8.290 nan 0.000 0.527 1156 V N -2.122 117.813 119.914 0.035 0.000 2.709 1156 V HA 0.765 4.879 4.120 -0.009 0.000 0.308 1156 V C -0.013 176.115 176.094 0.057 0.000 1.062 1156 V CA -1.207 61.132 62.300 0.065 0.000 0.901 1156 V CB 1.337 33.141 31.823 -0.031 0.000 1.003 1156 V HN 1.106 nan 8.190 nan 0.000 0.425 1157 H N 3.392 122.575 119.070 0.188 0.000 3.070 1157 H HA 0.522 5.073 4.556 -0.008 0.000 0.313 1157 H C 0.715 176.116 175.328 0.122 0.000 0.997 1157 H CA 1.071 57.267 56.048 0.247 0.000 1.438 1157 H CB 1.622 31.585 29.762 0.335 0.000 1.455 1157 H HN 1.048 nan 8.280 nan 0.000 0.575 1158 A N 3.460 125.981 122.820 -0.499 0.000 2.140 1158 A HA 0.671 4.985 4.320 -0.009 0.000 0.199 1158 A C 0.283 177.646 177.584 -0.369 0.000 1.416 1158 A CA 0.603 52.450 52.037 -0.316 0.000 1.018 1158 A CB 0.227 19.128 19.000 -0.166 0.000 1.117 1158 A HN 0.881 nan 8.150 nan 0.000 0.480 1159 A N -1.649 120.867 122.820 -0.506 0.000 2.540 1159 A HA 0.843 5.158 4.320 -0.009 0.000 0.291 1159 A C -0.925 176.622 177.584 -0.062 0.000 1.083 1159 A CA 0.053 51.959 52.037 -0.218 0.000 0.650 1159 A CB 0.200 19.128 19.000 -0.121 0.000 1.292 1159 A HN 1.905 nan 8.150 nan 0.000 0.435 1160 A N -0.388 122.456 122.820 0.040 0.000 2.612 1160 A HA 0.847 5.162 4.320 -0.009 0.000 0.293 1160 A C -0.052 177.566 177.584 0.057 0.000 1.075 1160 A CA 0.223 52.319 52.037 0.100 0.000 0.680 1160 A CB 0.416 19.523 19.000 0.178 0.000 1.279 1160 A HN 2.275 nan 8.150 nan 0.000 0.411 1161 T N -0.547 114.038 114.554 0.052 0.000 2.788 1161 T HA 0.319 4.663 4.350 -0.009 0.000 0.287 1161 T C 1.003 175.725 174.700 0.037 0.000 1.007 1161 T CA 0.175 62.296 62.100 0.034 0.000 1.005 1161 T CB 0.495 69.380 68.868 0.028 0.000 1.012 1161 T HN 0.632 nan 8.240 nan 0.000 0.530 1162 K N 0.487 120.903 120.400 0.027 0.000 2.057 1162 K HA -0.120 4.194 4.320 -0.009 0.000 0.207 1162 K C 2.762 179.379 176.600 0.028 0.000 1.049 1162 K CA 1.622 57.925 56.287 0.027 0.000 0.931 1162 K CB -0.391 32.121 32.500 0.020 0.000 0.714 1162 K HN 0.768 nan 8.250 nan 0.000 0.440 1163 S N -0.502 115.213 115.700 0.025 0.000 2.423 1163 S HA -0.038 4.427 4.470 -0.009 0.000 0.231 1163 S C 1.693 176.310 174.600 0.028 0.000 1.014 1163 S CA 1.047 59.261 58.200 0.023 0.000 0.965 1163 S CB -0.185 63.026 63.200 0.019 0.000 0.785 1163 S HN 0.501 nan 8.310 nan 0.000 0.495 1164 G N 1.407 110.229 108.800 0.037 0.000 2.199 1164 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.254 1164 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.254 1164 G C 0.705 175.631 174.900 0.044 0.000 0.982 1164 G CA 0.495 45.623 45.100 0.046 0.000 0.632 1164 G HN 0.585 nan 8.290 nan 0.000 0.529 1165 N N 0.094 118.815 118.700 0.034 0.000 2.331 1165 N HA 0.098 4.833 4.740 -0.009 0.000 0.180 1165 N C 0.726 176.260 175.510 0.040 0.000 1.019 1165 N CA 1.639 54.707 53.050 0.030 0.000 0.881 1165 N CB 0.134 38.633 38.487 0.021 0.000 0.972 1165 N HN 0.418 nan 8.380 nan 0.000 0.435 1166 T N 0.839 115.421 114.554 0.047 0.000 2.794 1166 T HA 0.483 4.828 4.350 -0.009 0.000 0.280 1166 T C -0.360 174.392 174.700 0.087 0.000 0.987 1166 T CA -0.735 61.398 62.100 0.055 0.000 0.993 1166 T CB 1.656 70.546 68.868 0.037 0.000 0.939 1166 T HN 0.000 nan 8.240 nan 0.000 0.449 1167 V N 0.847 120.835 119.914 0.124 0.000 3.113 1167 V HA 0.972 5.087 4.120 -0.009 0.000 0.316 1167 V C -0.806 175.374 176.094 0.144 0.000 1.125 1167 V CA -0.916 61.506 62.300 0.203 0.000 1.026 1167 V CB 1.983 34.022 31.823 0.360 0.000 1.080 1167 V HN 0.585 nan 8.190 nan 0.000 0.444 1168 V N 0.988 120.954 119.914 0.087 0.000 2.686 1168 V HA 0.566 4.681 4.120 -0.009 0.000 0.306 1168 V C -0.161 175.810 176.094 -0.204 0.000 1.065 1168 V CA -0.197 62.066 62.300 -0.060 0.000 0.894 1168 V CB 1.690 33.459 31.823 -0.090 0.000 1.004 1168 V HN 1.415 nan 8.190 nan 0.000 0.424 1169 C N 2.720 121.782 119.300 -0.396 0.000 2.411 1169 C HA 0.961 5.416 4.460 -0.009 0.000 0.330 1169 C C 0.578 175.388 174.990 -0.300 0.000 1.224 1169 C CA -0.877 57.789 59.018 -0.587 0.000 1.770 1169 C CB 0.524 27.419 27.740 -1.409 0.000 2.297 1169 C HN 1.169 nan 8.230 nan 0.000 0.507 1170 A N 2.895 125.629 122.820 -0.143 0.000 2.388 1170 A HA 0.642 4.957 4.320 -0.009 0.000 0.257 1170 A C 0.310 177.945 177.584 0.085 0.000 1.095 1170 A CA 0.082 52.120 52.037 0.002 0.000 0.791 1170 A CB 0.103 19.169 19.000 0.111 0.000 1.029 1170 A HN 2.218 nan 8.150 nan 0.000 0.489 1171 V N 0.512 120.413 119.914 -0.022 0.000 2.815 1171 V HA 0.703 4.817 4.120 -0.009 0.000 0.314 1171 V C -0.233 175.635 176.094 -0.377 0.000 1.064 1171 V CA -1.011 61.183 62.300 -0.178 0.000 0.952 1171 V CB 1.406 33.092 31.823 -0.228 0.000 1.020 1171 V HN 0.976 nan 8.190 nan 0.000 0.439 1172 Q N 2.002 121.249 119.800 -0.921 0.000 2.392 1172 Q HA 0.652 4.987 4.340 -0.009 0.000 0.262 1172 Q C -0.271 175.573 176.000 -0.259 0.000 1.003 1172 Q CA 0.919 56.149 55.803 -0.955 0.000 0.888 1172 Q CB 1.063 29.209 28.738 -0.987 0.000 1.260 1172 Q HN 1.464 nan 8.270 nan 0.000 0.435 1173 A N 1.920 124.678 122.820 -0.102 0.000 2.454 1173 A HA 0.504 4.819 4.320 -0.009 0.000 0.302 1173 A C 0.529 178.141 177.584 0.047 0.000 1.079 1173 A CA -0.092 51.921 52.037 -0.040 0.000 0.731 1173 A CB 1.293 20.230 19.000 -0.104 0.000 1.299 1173 A HN 0.983 nan 8.150 nan 0.000 0.413 1174 S N 0.274 115.975 115.700 0.002 0.000 2.399 1174 S HA -0.101 4.364 4.470 -0.009 0.000 0.231 1174 S C 0.601 175.268 174.600 0.112 0.000 1.022 1174 S CA 1.539 59.753 58.200 0.023 0.000 0.983 1174 S CB -0.228 62.964 63.200 -0.014 0.000 0.803 1174 S HN 0.790 nan 8.310 nan 0.000 0.480 1175 E N 0.372 120.616 120.200 0.073 0.000 2.179 1175 E HA 0.588 4.932 4.350 -0.009 0.000 0.275 1175 E C -0.334 176.241 176.600 -0.041 0.000 0.945 1175 E CA -0.487 55.947 56.400 0.056 0.000 0.792 1175 E CB 1.417 31.108 29.700 -0.015 0.000 1.125 1175 E HN 0.450 nan 8.360 nan 0.000 0.397 1176 G N 2.844 111.559 108.800 -0.142 0.000 2.646 1176 G HA2 0.207 4.162 3.960 -0.009 0.000 0.291 1176 G HA3 0.207 4.162 3.960 -0.009 0.000 0.291 1176 G C -1.154 173.586 174.900 -0.266 0.000 1.445 1176 G CA -0.694 44.151 45.100 -0.425 0.000 0.814 1176 G HN 0.437 nan 8.290 nan 0.000 0.495 1177 E N -0.001 120.064 120.200 -0.226 0.000 2.349 1177 E HA 0.333 4.678 4.350 -0.009 0.000 0.262 1177 E C 1.011 177.542 176.600 -0.116 0.000 1.088 1177 E CA -0.006 56.319 56.400 -0.125 0.000 0.899 1177 E CB 1.364 31.009 29.700 -0.093 0.000 1.044 1177 E HN 0.605 nan 8.360 nan 0.000 0.420 1178 T N -3.037 111.483 114.554 -0.057 0.000 3.145 1178 T HA 0.128 4.473 4.350 -0.009 0.000 0.255 1178 T C 0.583 175.265 174.700 -0.030 0.000 1.039 1178 T CA -0.284 61.795 62.100 -0.034 0.000 0.928 1178 T CB -0.230 68.636 68.868 -0.003 0.000 1.029 1178 T HN 0.425 nan 8.240 nan 0.000 0.554 1179 T N -0.646 113.886 114.554 -0.037 0.000 2.907 1179 T HA 0.754 5.099 4.350 -0.009 0.000 0.290 1179 T C -0.115 174.576 174.700 -0.016 0.000 1.066 1179 T CA -1.095 60.999 62.100 -0.010 0.000 1.012 1179 T CB 1.404 70.274 68.868 0.004 0.000 1.184 1179 T HN 0.144 nan 8.240 nan 0.000 0.522 1180 L N 0.000 121.241 121.223 0.030 0.000 2.949 1180 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 1180 L CA 0.000 54.870 54.840 0.051 0.000 0.813 1180 L CB 0.000 42.142 42.059 0.139 0.000 0.961 1180 L HN 0.000 nan 8.230 nan 0.000 0.502