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 3mo0_1_A DATA FIRST_RESID 977 DATA SEQUENCE RIVSRDIARG YERIPIPcVN AVDSEPcPSN YKYVSQNCVT SXXXXXXXIT DATA SEQUENCE HLQYCVCIDD CSSSNCMCGQ LSMRCWYDKD GRLLPEFNMA EPPLIFECNH DATA SEQUENCE ACSCWRNCRN RVVQNGLRAR LQLYRTRDMG WGVRSLQDIP PGTFVCEYVG DATA SEQUENCE ELISDSEADV REEDSYLFDL DNKDGEVYCI DARFYGNVSR FINHHCEPNL DATA SEQUENCE VPVRVFMAHQ DLRFPRIAFF STRLIEAGEQ LGFDYGERFW DIKGKLFSCR DATA SEQUENCE CGSPKCRH 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 977 R HA 0.000 nan 4.340 nan 0.000 0.208 977 R C 0.000 176.315 176.300 0.025 0.000 0.893 977 R CA 0.000 56.115 56.100 0.025 0.000 0.921 977 R CB 0.000 30.318 30.300 0.030 0.000 0.687 978 I N 1.081 121.670 120.570 0.032 0.000 8.043 978 I HA -0.253 3.920 4.170 0.005 0.000 0.126 978 I C 1.026 177.159 176.117 0.026 0.000 1.850 978 I CA 0.730 62.045 61.300 0.026 0.000 2.037 978 I CB -0.188 37.819 38.000 0.012 0.000 3.759 978 I HN 0.304 nan 8.210 nan 0.000 0.169 979 V N 3.915 123.845 119.914 0.027 0.000 2.484 979 V HA 0.310 4.433 4.120 0.005 0.000 0.236 979 V C 1.017 177.106 176.094 -0.008 0.000 1.062 979 V CA 2.058 64.371 62.300 0.020 0.000 1.081 979 V CB 0.477 32.321 31.823 0.035 0.000 0.751 979 V HN 0.663 nan 8.190 nan 0.000 0.484 980 S N -1.542 114.141 115.700 -0.030 0.000 2.542 980 S HA 0.506 4.979 4.470 0.005 0.000 0.293 980 S C 0.960 175.534 174.600 -0.043 0.000 1.089 980 S CA -0.042 58.132 58.200 -0.043 0.000 0.961 980 S CB 1.685 64.844 63.200 -0.068 0.000 1.062 980 S HN 0.651 nan 8.310 nan 0.000 0.483 981 R N 1.939 122.415 120.500 -0.040 0.000 2.093 981 R HA 0.210 4.553 4.340 0.005 0.000 0.224 981 R C -0.459 175.810 176.300 -0.052 0.000 1.101 981 R CA 0.817 56.894 56.100 -0.038 0.000 0.979 981 R CB -0.241 30.039 30.300 -0.032 0.000 0.877 981 R HN 0.501 nan 8.270 nan 0.000 0.441 982 D N 0.238 120.597 120.400 -0.068 0.000 2.452 982 D HA 0.093 4.736 4.640 0.005 0.000 0.226 982 D C 0.611 176.833 176.300 -0.131 0.000 1.366 982 D CA -0.603 53.340 54.000 -0.095 0.000 0.986 982 D CB 1.307 42.054 40.800 -0.088 0.000 1.420 982 D HN 0.203 nan 8.370 nan 0.000 0.583 983 I N 0.979 121.460 120.570 -0.148 0.000 2.756 983 I HA 0.104 4.277 4.170 0.005 0.000 0.262 983 I C 1.551 177.444 176.117 -0.372 0.000 1.225 983 I CA 0.856 62.069 61.300 -0.146 0.000 1.472 983 I CB 0.069 38.051 38.000 -0.030 0.000 1.094 983 I HN 0.271 nan 8.210 nan 0.000 0.454 984 A N 1.409 123.856 122.820 -0.623 0.000 2.119 984 A HA 0.056 4.379 4.320 0.005 0.000 0.216 984 A C 1.636 178.983 177.584 -0.396 0.000 1.152 984 A CA 0.439 51.766 52.037 -1.182 0.000 0.708 984 A CB -0.450 18.070 19.000 -0.801 0.000 0.805 984 A HN 0.594 nan 8.150 nan 0.000 0.460 985 R N -2.675 117.716 120.500 -0.182 0.000 3.758 985 R HA -0.232 4.111 4.340 0.005 0.000 0.299 985 R C 0.998 177.332 176.300 0.058 0.000 1.182 985 R CA 0.518 56.610 56.100 -0.012 0.000 0.809 985 R CB -2.498 27.839 30.300 0.061 0.000 1.249 985 R HN 1.567 nan 8.270 nan 0.000 0.497 986 G N -1.652 107.144 108.800 -0.008 0.000 2.176 986 G HA2 -0.372 3.591 3.960 0.005 0.000 0.232 986 G HA3 -0.372 3.591 3.960 0.005 0.000 0.232 986 G C 0.337 175.199 174.900 -0.064 0.000 0.986 986 G CA 0.250 45.323 45.100 -0.045 0.000 0.643 986 G HN 0.355 nan 8.290 nan 0.000 0.522 987 Y N 1.434 121.695 120.300 -0.064 0.000 2.578 987 Y HA 0.286 4.839 4.550 0.005 0.000 0.297 987 Y C 1.335 177.259 175.900 0.040 0.000 1.176 987 Y CA 1.023 59.136 58.100 0.022 0.000 1.315 987 Y CB 0.404 38.946 38.460 0.137 0.000 1.031 987 Y HN 0.215 nan 8.280 nan 0.000 0.524 988 E N -0.532 119.728 120.200 0.099 0.000 2.221 988 E HA 0.234 4.587 4.350 0.005 0.000 0.268 988 E C 0.593 177.208 176.600 0.024 0.000 0.933 988 E CA -0.604 55.842 56.400 0.077 0.000 0.809 988 E CB 1.417 31.151 29.700 0.056 0.000 1.190 988 E HN 0.064 nan 8.360 nan 0.000 0.406 989 R N 0.853 121.370 120.500 0.028 0.000 2.127 989 R HA -0.111 4.232 4.340 0.005 0.000 0.238 989 R C 0.592 176.891 176.300 -0.003 0.000 1.134 989 R CA 1.173 57.278 56.100 0.009 0.000 0.975 989 R CB -0.108 30.203 30.300 0.018 0.000 0.865 989 R HN 0.412 nan 8.270 nan 0.000 0.447 990 I N -1.749 118.819 120.570 -0.003 0.000 2.582 990 I HA 0.456 4.629 4.170 0.005 0.000 0.292 990 I C -2.606 173.497 176.117 -0.023 0.000 1.066 990 I CA -3.521 57.771 61.300 -0.013 0.000 1.053 990 I CB 1.740 39.733 38.000 -0.012 0.000 1.241 990 I HN -0.169 nan 8.210 nan 0.000 0.421 991 P HA 0.225 nan 4.420 nan 0.000 0.270 991 P C -0.633 176.640 177.300 -0.045 0.000 1.227 991 P CA 0.171 63.241 63.100 -0.049 0.000 0.788 991 P CB 1.012 32.684 31.700 -0.046 0.000 0.926 992 I N 1.364 121.896 120.570 -0.063 0.000 2.563 992 I HA 0.232 4.405 4.170 0.005 0.000 0.276 992 I C -2.393 173.692 176.117 -0.054 0.000 1.074 992 I CA -2.578 58.696 61.300 -0.043 0.000 1.124 992 I CB 1.733 39.718 38.000 -0.025 0.000 1.225 992 I HN 0.089 nan 8.210 nan 0.000 0.482 993 P HA 0.006 nan 4.420 nan 0.000 0.271 993 P C -0.676 176.592 177.300 -0.052 0.000 1.233 993 P CA -0.302 62.772 63.100 -0.042 0.000 0.789 993 P CB 0.754 32.440 31.700 -0.024 0.000 0.951 994 c N 2.722 121.285 118.600 -0.062 0.000 2.396 994 c HA 0.700 5.273 4.570 0.005 0.000 0.321 994 c C -0.762 173.326 174.090 -0.004 0.000 1.233 994 c CA -0.368 55.907 56.329 -0.091 0.000 1.440 994 c CB -0.159 42.232 42.510 -0.198 0.000 2.110 994 c HN 0.491 nan 8.230 nan 0.000 0.473 995 V N 4.393 124.354 119.914 0.077 0.000 2.638 995 V HA 0.680 4.803 4.120 0.005 0.000 0.306 995 V C -0.865 175.362 176.094 0.221 0.000 1.052 995 V CA -0.372 62.000 62.300 0.120 0.000 0.885 995 V CB 1.798 33.679 31.823 0.096 0.000 0.999 995 V HN 0.860 nan 8.190 nan 0.000 0.424 996 N N 3.688 122.502 118.700 0.190 0.000 2.623 996 N HA 0.663 5.406 4.740 0.005 0.000 0.256 996 N C -0.212 175.359 175.510 0.102 0.000 1.045 996 N CA 0.254 53.422 53.050 0.196 0.000 0.863 996 N CB 1.802 40.436 38.487 0.246 0.000 1.182 996 N HN 1.115 nan 8.380 nan 0.000 0.523 997 A N 2.577 125.449 122.820 0.086 0.000 2.911 997 A HA 0.406 4.729 4.320 0.005 0.000 0.304 997 A C 0.377 177.980 177.584 0.032 0.000 1.144 997 A CA -0.257 51.810 52.037 0.050 0.000 0.988 997 A CB 0.038 19.065 19.000 0.045 0.000 1.141 997 A HN 0.368 nan 8.150 nan 0.000 0.552 998 V N -0.369 119.551 119.914 0.010 0.000 3.473 998 V HA 0.201 4.324 4.120 0.005 0.000 0.253 998 V C 0.363 176.428 176.094 -0.048 0.000 1.340 998 V CA 1.073 63.360 62.300 -0.022 0.000 1.103 998 V CB 0.303 32.096 31.823 -0.050 0.000 0.881 998 V HN 0.807 nan 8.190 nan 0.000 0.451 999 D N -1.734 118.634 120.400 -0.053 0.000 3.145 999 D HA 0.153 4.796 4.640 0.005 0.000 0.345 999 D C 0.463 176.747 176.300 -0.027 0.000 1.391 999 D CA 0.437 54.405 54.000 -0.054 0.000 0.930 999 D CB 0.521 41.265 40.800 -0.094 0.000 1.451 999 D HN -0.069 nan 8.370 nan 0.000 0.555 1000 S N -2.050 113.636 115.700 -0.023 0.000 2.539 1000 S HA 0.140 4.613 4.470 0.005 0.000 0.221 1000 S C 0.432 175.045 174.600 0.022 0.000 0.987 1000 S CA -0.335 57.868 58.200 0.005 0.000 0.929 1000 S CB -0.407 62.796 63.200 0.005 0.000 0.832 1000 S HN 0.540 nan 8.310 nan 0.000 0.492 1001 E N 4.330 124.530 120.200 -0.000 0.000 2.351 1001 E HA 0.177 4.530 4.350 0.005 0.000 0.266 1001 E C -2.131 174.566 176.600 0.161 0.000 1.031 1001 E CA -2.006 54.421 56.400 0.044 0.000 0.911 1001 E CB 0.600 30.282 29.700 -0.030 0.000 0.986 1001 E HN 0.243 nan 8.360 nan 0.000 0.446 1002 P HA -0.068 nan 4.420 nan 0.000 0.272 1002 P C -0.225 177.254 177.300 0.297 0.000 1.240 1002 P CA -0.509 62.705 63.100 0.189 0.000 0.791 1002 P CB 0.744 32.513 31.700 0.115 0.000 0.978 1003 c N 2.823 121.515 118.600 0.152 0.000 2.653 1003 c HA 0.192 4.765 4.570 0.005 0.000 0.421 1003 c C -1.721 172.355 174.090 -0.022 0.000 1.334 1003 c CA -0.829 55.456 56.329 -0.074 0.000 1.885 1003 c CB -1.290 41.088 42.510 -0.219 0.000 2.645 1003 c HN 0.512 nan 8.230 nan 0.000 0.601 1004 P HA 0.060 nan 4.420 nan 0.000 0.267 1004 P C -0.046 177.341 177.300 0.145 0.000 1.195 1004 P CA 0.664 63.849 63.100 0.141 0.000 0.773 1004 P CB 0.411 32.245 31.700 0.222 0.000 0.837 1005 S N -1.059 114.722 115.700 0.135 0.000 2.857 1005 S HA 0.017 4.491 4.470 0.005 0.000 0.238 1005 S C 0.437 175.016 174.600 -0.034 0.000 0.875 1005 S CA -0.558 57.623 58.200 -0.032 0.000 1.368 1005 S CB -1.053 62.127 63.200 -0.033 0.000 1.238 1005 S HN 0.468 nan 8.310 nan 0.000 0.635 1006 N N 1.739 120.500 118.700 0.103 0.000 2.346 1006 N HA 0.209 4.952 4.740 0.005 0.000 0.225 1006 N C -0.045 175.522 175.510 0.094 0.000 1.144 1006 N CA -0.339 52.758 53.050 0.078 0.000 0.837 1006 N CB -0.608 37.937 38.487 0.096 0.000 1.069 1006 N HN 0.820 nan 8.380 nan 0.000 0.487 1007 Y N -2.148 118.090 120.300 -0.104 0.000 2.728 1007 Y HA 0.758 5.312 4.550 0.006 0.000 0.330 1007 Y C -1.231 174.556 175.900 -0.189 0.000 1.234 1007 Y CA -1.580 56.402 58.100 -0.197 0.000 1.070 1007 Y CB 0.811 39.120 38.460 -0.251 0.000 1.300 1007 Y HN -0.263 nan 8.280 nan 0.000 0.467 1008 K N 0.964 121.160 120.400 -0.339 0.000 2.426 1008 K HA 0.350 4.673 4.320 0.005 0.000 0.254 1008 K C -2.230 174.325 176.600 -0.075 0.000 0.936 1008 K CA -0.783 55.316 56.287 -0.314 0.000 0.801 1008 K CB 1.044 33.413 32.500 -0.219 0.000 1.139 1008 K HN 0.712 nan 8.250 nan 0.000 0.424 1009 Y N 4.676 124.827 120.300 -0.247 0.000 2.480 1009 Y HA 0.302 4.854 4.550 0.004 0.000 0.341 1009 Y C -0.165 175.548 175.900 -0.311 0.000 1.031 1009 Y CA -0.105 57.926 58.100 -0.115 0.000 1.295 1009 Y CB 0.424 38.814 38.460 -0.116 0.000 1.162 1009 Y HN 0.312 nan 8.280 nan 0.000 0.523 1010 V N 2.326 122.050 119.914 -0.317 0.000 2.769 1010 V HA 0.500 4.623 4.120 0.005 0.000 0.312 1010 V C 0.236 176.224 176.094 -0.177 0.000 1.061 1010 V CA -0.070 62.077 62.300 -0.255 0.000 0.931 1010 V CB 1.639 33.385 31.823 -0.129 0.000 1.010 1010 V HN 0.760 nan 8.190 nan 0.000 0.433 1011 S N 0.731 116.464 115.700 0.055 0.000 2.502 1011 S HA 0.401 4.874 4.470 0.005 0.000 0.215 1011 S C 0.756 175.391 174.600 0.059 0.000 1.009 1011 S CA 0.641 58.926 58.200 0.142 0.000 0.908 1011 S CB -0.127 63.266 63.200 0.322 0.000 0.801 1011 S HN 1.758 nan 8.310 nan 0.000 0.505 1012 Q N 1.200 121.019 119.800 0.032 0.000 2.413 1012 Q HA 0.632 4.975 4.340 0.005 0.000 0.276 1012 Q C -0.792 175.184 176.000 -0.040 0.000 1.099 1012 Q CA -1.083 54.721 55.803 0.003 0.000 0.814 1012 Q CB 0.301 29.053 28.738 0.024 0.000 1.379 1012 Q HN 0.379 nan 8.270 nan 0.000 0.436 1013 N N 0.203 118.875 118.700 -0.048 0.000 2.454 1013 N HA 0.204 4.947 4.740 0.005 0.000 0.254 1013 N C -0.620 174.844 175.510 -0.077 0.000 1.228 1013 N CA 0.041 53.054 53.050 -0.061 0.000 0.900 1013 N CB 1.138 39.595 38.487 -0.050 0.000 1.089 1013 N HN 0.782 nan 8.380 nan 0.000 0.449 1014 C N 3.448 122.689 119.300 -0.098 0.000 2.264 1014 C HA 0.425 4.889 4.460 0.005 0.000 0.324 1014 C C 0.326 175.249 174.990 -0.112 0.000 1.267 1014 C CA -0.779 58.152 59.018 -0.145 0.000 1.618 1014 C CB -1.125 26.454 27.740 -0.269 0.000 2.278 1014 C HN 0.479 nan 8.230 nan 0.000 0.499 1015 V N 5.059 124.908 119.914 -0.109 0.000 2.299 1015 V HA 0.594 4.718 4.120 0.005 0.000 0.255 1015 V C 0.830 176.877 176.094 -0.079 0.000 1.100 1015 V CA 0.714 62.953 62.300 -0.101 0.000 0.938 1015 V CB -0.518 31.227 31.823 -0.130 0.000 1.139 1015 V HN 1.070 nan 8.190 nan 0.000 0.490 1016 T N 3.567 118.092 114.554 -0.047 0.000 3.000 1016 T HA 0.433 4.786 4.350 0.005 0.000 0.233 1016 T C 1.413 176.116 174.700 0.005 0.000 1.036 1016 T CA 1.253 63.339 62.100 -0.024 0.000 1.333 1016 T CB -0.641 68.229 68.868 0.004 0.000 1.048 1016 T HN 1.112 nan 8.240 nan 0.000 0.425 1026 T N -0.283 114.300 114.554 0.047 0.000 2.848 1026 T HA 0.633 4.986 4.350 0.005 0.000 0.285 1026 T C -0.032 174.775 174.700 0.179 0.000 0.995 1026 T CA 0.262 62.411 62.100 0.082 0.000 0.970 1026 T CB 0.120 69.041 68.868 0.088 0.000 0.976 1026 T HN 1.844 nan 8.240 nan 0.000 0.441 1027 H N 1.784 120.896 119.070 0.071 0.000 2.607 1027 H HA 0.554 5.113 4.556 0.005 0.000 0.288 1027 H C 0.755 176.171 175.328 0.148 0.000 1.058 1027 H CA -0.573 55.552 56.048 0.129 0.000 1.178 1027 H CB -1.007 28.870 29.762 0.191 0.000 1.340 1027 H HN 0.621 nan 8.280 nan 0.000 0.591 1028 L N 0.601 121.999 121.223 0.293 0.000 2.456 1028 L HA 0.589 4.932 4.340 0.005 0.000 0.272 1028 L C 0.741 177.629 176.870 0.029 0.000 1.189 1028 L CA 0.382 55.344 54.840 0.204 0.000 0.846 1028 L CB -0.642 41.514 42.059 0.163 0.000 1.111 1028 L HN 0.836 nan 8.230 nan 0.000 0.475 1029 Q N 2.056 121.809 119.800 -0.078 0.000 2.739 1029 Q HA 0.377 4.720 4.340 0.005 0.000 0.229 1029 Q C -0.827 175.115 176.000 -0.096 0.000 0.640 1029 Q CA 0.428 56.136 55.803 -0.159 0.000 0.755 1029 Q CB -2.061 26.651 28.738 -0.044 0.000 0.983 1029 Q HN 2.520 nan 8.270 nan 0.000 0.406 1030 Y N -1.734 118.510 120.300 -0.093 0.000 2.693 1030 Y HA 0.896 5.449 4.550 0.005 0.000 0.331 1030 Y C 0.637 176.503 175.900 -0.055 0.000 1.092 1030 Y CA -1.692 56.359 58.100 -0.081 0.000 1.131 1030 Y CB 0.667 39.056 38.460 -0.118 0.000 1.318 1030 Y HN 0.968 nan 8.280 nan 0.000 0.510 1031 C N -0.311 119.130 119.300 0.236 0.000 2.668 1031 C HA 0.883 5.346 4.460 0.005 0.000 0.355 1031 C C 0.448 175.586 174.990 0.248 0.000 1.277 1031 C CA -0.243 58.862 59.018 0.146 0.000 1.787 1031 C CB 1.115 28.905 27.740 0.083 0.000 2.233 1031 C HN 1.164 nan 8.230 nan 0.000 0.495 1032 V N -1.928 118.077 119.914 0.151 0.000 2.925 1032 V HA 0.288 4.411 4.120 0.005 0.000 0.361 1032 V C 0.454 176.599 176.094 0.085 0.000 1.361 1032 V CA -0.316 62.062 62.300 0.130 0.000 1.184 1032 V CB -1.753 30.149 31.823 0.132 0.000 1.245 1032 V HN 1.000 nan 8.190 nan 0.000 0.575 1033 C N 1.527 120.876 119.300 0.082 0.000 2.705 1033 C HA 0.436 4.899 4.460 0.005 0.000 0.382 1033 C C 1.891 176.930 174.990 0.081 0.000 1.322 1033 C CA 0.320 59.380 59.018 0.069 0.000 2.290 1033 C CB 0.483 28.263 27.740 0.067 0.000 2.650 1033 C HN 0.823 nan 8.230 nan 0.000 0.695 1034 I N -1.499 119.111 120.570 0.066 0.000 4.442 1034 I HA 0.245 4.419 4.170 0.005 0.000 0.331 1034 I C 0.253 176.395 176.117 0.041 0.000 1.364 1034 I CA -0.145 61.197 61.300 0.069 0.000 1.207 1034 I CB -0.324 37.705 38.000 0.049 0.000 1.298 1034 I HN 0.605 nan 8.210 nan 0.000 0.463 1035 D N 1.848 122.269 120.400 0.036 0.000 2.511 1035 D HA 0.045 4.688 4.640 0.005 0.000 0.283 1035 D C 0.145 176.461 176.300 0.027 0.000 1.198 1035 D CA -0.039 53.969 54.000 0.013 0.000 1.097 1035 D CB 0.060 40.867 40.800 0.011 0.000 1.160 1035 D HN 0.215 nan 8.370 nan 0.000 0.589 1036 D N -1.495 118.917 120.400 0.021 0.000 2.395 1036 D HA 0.062 4.705 4.640 0.005 0.000 0.226 1036 D C 0.099 176.435 176.300 0.059 0.000 1.146 1036 D CA -0.668 53.356 54.000 0.039 0.000 0.830 1036 D CB -1.218 39.595 40.800 0.021 0.000 0.958 1036 D HN 0.411 nan 8.370 nan 0.000 0.501 1037 C N 0.335 119.669 119.300 0.056 0.000 4.365 1037 C HA -0.165 4.298 4.460 0.005 0.000 0.299 1037 C C 1.769 176.784 174.990 0.042 0.000 1.409 1037 C CA 0.791 59.842 59.018 0.056 0.000 2.007 1037 C CB -3.167 24.621 27.740 0.080 0.000 1.264 1037 C HN 0.560 nan 8.230 nan 0.000 0.777 1038 S N -0.352 115.365 115.700 0.028 0.000 2.517 1038 S HA 0.171 4.644 4.470 0.005 0.000 0.214 1038 S C 1.100 175.699 174.600 -0.002 0.000 0.991 1038 S CA 0.837 59.047 58.200 0.017 0.000 0.906 1038 S CB 0.150 63.360 63.200 0.017 0.000 0.789 1038 S HN 1.002 nan 8.310 nan 0.000 0.513 1039 S N 0.308 116.007 115.700 -0.003 0.000 2.686 1039 S HA 0.408 4.881 4.470 0.005 0.000 0.270 1039 S C 0.749 175.332 174.600 -0.028 0.000 1.194 1039 S CA -0.384 57.807 58.200 -0.014 0.000 0.990 1039 S CB 1.060 64.256 63.200 -0.007 0.000 1.029 1039 S HN 0.160 nan 8.310 nan 0.000 0.560 1040 S N 0.792 116.472 115.700 -0.034 0.000 2.575 1040 S HA 0.178 4.651 4.470 0.005 0.000 0.215 1040 S C 0.615 175.190 174.600 -0.041 0.000 0.966 1040 S CA -0.392 57.779 58.200 -0.048 0.000 0.911 1040 S CB -0.497 62.674 63.200 -0.048 0.000 0.780 1040 S HN 0.641 nan 8.310 nan 0.000 0.514 1041 N N 0.908 119.591 118.700 -0.027 0.000 2.230 1041 N HA 0.103 4.847 4.740 0.005 0.000 0.202 1041 N C -0.094 175.404 175.510 -0.019 0.000 1.119 1041 N CA 0.002 53.038 53.050 -0.023 0.000 0.851 1041 N CB 0.262 38.742 38.487 -0.012 0.000 0.990 1041 N HN 0.283 nan 8.380 nan 0.000 0.497 1042 C N 1.848 121.136 119.300 -0.019 0.000 2.555 1042 C HA 0.178 4.641 4.460 0.005 0.000 0.385 1042 C C 2.179 177.149 174.990 -0.033 0.000 1.296 1042 C CA -0.492 58.521 59.018 -0.009 0.000 1.757 1042 C CB -0.793 26.951 27.740 0.006 0.000 2.445 1042 C HN 0.328 nan 8.230 nan 0.000 0.571 1043 M N 5.188 124.762 119.600 -0.042 0.000 2.108 1043 M HA -0.057 4.427 4.480 0.005 0.000 0.261 1043 M C 1.987 178.226 176.300 -0.102 0.000 1.066 1043 M CA 2.313 57.558 55.300 -0.092 0.000 1.107 1043 M CB -0.857 31.662 32.600 -0.134 0.000 1.356 1043 M HN 0.813 nan 8.290 nan 0.000 0.406 1044 C N -0.102 119.170 119.300 -0.047 0.000 2.429 1044 C HA 0.024 4.487 4.460 0.005 0.000 0.277 1044 C C 2.742 177.751 174.990 0.032 0.000 1.262 1044 C CA 0.714 59.732 59.018 -0.000 0.000 1.733 1044 C CB -2.186 25.605 27.740 0.085 0.000 2.010 1044 C HN 0.758 nan 8.230 nan 0.000 0.483 1045 G N -0.205 108.601 108.800 0.010 0.000 2.418 1045 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 1045 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 1045 G C 1.594 176.463 174.900 -0.052 0.000 1.158 1045 G CA 0.548 45.636 45.100 -0.019 0.000 0.771 1045 G HN 0.687 nan 8.290 nan 0.000 0.545 1046 Q N -0.434 119.324 119.800 -0.070 0.000 2.167 1046 Q HA 0.097 4.440 4.340 0.005 0.000 0.202 1046 Q C 2.505 178.455 176.000 -0.084 0.000 0.970 1046 Q CA 0.570 56.322 55.803 -0.085 0.000 0.855 1046 Q CB -0.159 28.522 28.738 -0.094 0.000 0.911 1046 Q HN 0.421 nan 8.270 nan 0.000 0.438 1047 L N 0.005 121.147 121.223 -0.135 0.000 2.376 1047 L HA -0.086 4.258 4.340 0.005 0.000 0.219 1047 L C 1.599 178.498 176.870 0.048 0.000 1.133 1047 L CA 0.665 55.342 54.840 -0.272 0.000 0.816 1047 L CB 0.175 41.786 42.059 -0.746 0.000 0.933 1047 L HN 0.033 nan 8.230 nan 0.000 0.449 1048 S N -1.224 114.595 115.700 0.199 0.000 2.556 1048 S HA 0.214 4.687 4.470 0.005 0.000 0.216 1048 S C 1.184 175.966 174.600 0.303 0.000 0.970 1048 S CA 0.026 58.453 58.200 0.380 0.000 0.912 1048 S CB 0.427 63.829 63.200 0.336 0.000 0.790 1048 S HN 0.341 nan 8.310 nan 0.000 0.504 1049 M N -1.020 118.652 119.600 0.121 0.000 2.932 1049 M HA -0.266 4.217 4.480 0.005 0.000 0.188 1049 M C 0.024 176.238 176.300 -0.143 0.000 0.631 1049 M CA 1.744 57.077 55.300 0.055 0.000 0.721 1049 M CB -0.382 32.358 32.600 0.233 0.000 2.593 1049 M HN 0.556 nan 8.290 nan 0.000 0.280 1050 R N -0.690 119.623 120.500 -0.312 0.000 3.197 1050 R HA 0.493 4.836 4.340 0.005 0.000 0.261 1050 R C -1.053 174.823 176.300 -0.706 0.000 1.015 1050 R CA -0.388 55.388 56.100 -0.540 0.000 0.949 1050 R CB 0.655 30.500 30.300 -0.759 0.000 1.256 1050 R HN 0.252 nan 8.270 nan 0.000 0.514 1051 C N 3.168 122.215 119.300 -0.420 0.000 2.657 1051 C HA 0.302 4.765 4.460 0.005 0.000 0.404 1051 C C 0.320 175.079 174.990 -0.384 0.000 1.369 1051 C CA -0.325 58.517 59.018 -0.294 0.000 1.665 1051 C CB -1.206 26.473 27.740 -0.101 0.000 2.453 1051 C HN 0.856 nan 8.230 nan 0.000 0.599 1052 W N 3.421 124.596 121.300 -0.210 0.000 3.256 1052 W HA 0.227 4.891 4.660 0.007 0.000 0.269 1052 W C 0.299 176.748 176.519 -0.116 0.000 1.310 1052 W CA -0.521 56.740 57.345 -0.141 0.000 1.673 1052 W CB -0.387 29.031 29.460 -0.071 0.000 1.115 1052 W HN 0.609 nan 8.180 nan 0.000 0.686 1053 Y N 2.410 122.814 120.300 0.174 0.000 2.316 1053 Y HA 0.177 4.729 4.550 0.004 0.000 0.331 1053 Y C 0.837 176.786 175.900 0.082 0.000 1.083 1053 Y CA -1.869 56.297 58.100 0.110 0.000 1.206 1053 Y CB -0.173 38.346 38.460 0.098 0.000 1.195 1053 Y HN -0.033 nan 8.280 nan 0.000 0.497 1054 D N 0.843 121.391 120.400 0.246 0.000 2.447 1054 D HA 0.279 4.922 4.640 0.005 0.000 0.265 1054 D C 1.293 177.669 176.300 0.126 0.000 1.250 1054 D CA -0.218 53.872 54.000 0.150 0.000 1.046 1054 D CB 0.432 41.304 40.800 0.120 0.000 1.095 1054 D HN 0.409 nan 8.370 nan 0.000 0.555 1055 K N -0.577 119.875 120.400 0.086 0.000 2.360 1055 K HA -0.105 4.218 4.320 0.005 0.000 0.201 1055 K C 0.925 177.559 176.600 0.057 0.000 1.046 1055 K CA 1.683 58.010 56.287 0.065 0.000 0.940 1055 K CB -0.816 31.712 32.500 0.047 0.000 0.748 1055 K HN 0.545 nan 8.250 nan 0.000 0.465 1056 D N -0.988 119.450 120.400 0.064 0.000 2.525 1056 D HA 0.242 4.885 4.640 0.005 0.000 0.229 1056 D C 0.913 177.243 176.300 0.051 0.000 1.202 1056 D CA 0.492 54.523 54.000 0.052 0.000 0.828 1056 D CB 0.249 41.080 40.800 0.051 0.000 1.008 1056 D HN 0.498 nan 8.370 nan 0.000 0.493 1057 G N 1.681 110.506 108.800 0.041 0.000 2.189 1057 G HA2 -0.336 3.627 3.960 0.005 0.000 0.267 1057 G HA3 -0.336 3.627 3.960 0.005 0.000 0.267 1057 G C 0.562 175.503 174.900 0.068 0.000 0.975 1057 G CA 0.092 45.176 45.100 -0.028 0.000 0.644 1057 G HN 0.305 nan 8.290 nan 0.000 0.537 1058 R N -0.726 119.862 120.500 0.147 0.000 2.607 1058 R HA 0.700 5.043 4.340 0.005 0.000 0.261 1058 R C 0.813 177.239 176.300 0.209 0.000 1.051 1058 R CA -0.913 55.295 56.100 0.181 0.000 1.110 1058 R CB 0.828 31.205 30.300 0.128 0.000 1.158 1058 R HN 0.195 nan 8.270 nan 0.000 0.543 1059 L N 1.655 122.928 121.223 0.082 0.000 2.464 1059 L HA 0.227 4.570 4.340 0.005 0.000 0.264 1059 L C 0.261 177.198 176.870 0.112 0.000 1.199 1059 L CA -0.293 54.535 54.840 -0.020 0.000 0.818 1059 L CB 0.180 41.968 42.059 -0.450 0.000 1.102 1059 L HN 0.276 nan 8.230 nan 0.000 0.473 1060 L N 2.356 123.718 121.223 0.231 0.000 2.418 1060 L HA 0.199 4.543 4.340 0.005 0.000 0.265 1060 L C -1.421 175.589 176.870 0.233 0.000 1.143 1060 L CA -1.514 53.471 54.840 0.243 0.000 0.809 1060 L CB 0.623 42.867 42.059 0.308 0.000 1.124 1060 L HN 0.385 nan 8.230 nan 0.000 0.456 1061 P HA -0.171 nan 4.420 nan 0.000 0.220 1061 P C 0.832 178.234 177.300 0.171 0.000 1.144 1061 P CA 1.136 64.322 63.100 0.143 0.000 0.800 1061 P CB 0.207 31.972 31.700 0.107 0.000 0.772 1062 E N -1.489 118.851 120.200 0.235 0.000 2.153 1062 E HA -0.146 4.207 4.350 0.005 0.000 0.194 1062 E C 0.556 177.289 176.600 0.222 0.000 0.988 1062 E CA 0.049 56.615 56.400 0.276 0.000 0.811 1062 E CB -0.506 29.435 29.700 0.401 0.000 0.746 1062 E HN 0.232 nan 8.360 nan 0.000 0.466 1063 F N 2.605 122.560 119.950 0.009 0.000 2.612 1063 F HA -0.090 4.440 4.527 0.004 0.000 0.389 1063 F C 0.620 176.255 175.800 -0.275 0.000 1.055 1063 F CA 0.028 57.782 58.000 -0.410 0.000 1.232 1063 F CB 0.235 39.014 39.000 -0.368 0.000 1.044 1063 F HN -0.179 nan 8.300 nan 0.000 0.560 1064 N N 7.068 125.336 118.700 -0.720 0.000 2.868 1064 N HA 0.055 4.798 4.740 0.005 0.000 0.252 1064 N C 0.825 176.137 175.510 -0.331 0.000 1.130 1064 N CA -0.197 52.618 53.050 -0.392 0.000 1.026 1064 N CB 0.151 38.428 38.487 -0.351 0.000 1.335 1064 N HN 0.598 nan 8.380 nan 0.000 0.516 1065 M N 0.727 120.314 119.600 -0.023 0.000 2.426 1065 M HA -0.174 4.309 4.480 0.005 0.000 0.261 1065 M C 1.596 177.924 176.300 0.047 0.000 1.068 1065 M CA 0.830 56.203 55.300 0.122 0.000 1.066 1065 M CB -1.004 31.695 32.600 0.165 0.000 1.399 1065 M HN 0.611 nan 8.290 nan 0.000 0.449 1066 A N 0.812 123.621 122.820 -0.017 0.000 1.832 1066 A HA -0.082 4.241 4.320 0.005 0.000 0.214 1066 A C 0.996 178.569 177.584 -0.019 0.000 1.204 1066 A CA 1.002 53.038 52.037 -0.003 0.000 0.606 1066 A CB -0.207 18.782 19.000 -0.017 0.000 0.849 1066 A HN 0.544 nan 8.150 nan 0.000 0.445 1067 E N 0.638 120.786 120.200 -0.087 0.000 2.376 1067 E HA 0.322 4.675 4.350 0.005 0.000 0.236 1067 E C -2.724 173.756 176.600 -0.201 0.000 0.962 1067 E CA -2.195 54.151 56.400 -0.091 0.000 0.768 1067 E CB 0.832 30.487 29.700 -0.074 0.000 1.236 1067 E HN 0.251 nan 8.360 nan 0.000 0.431 1068 P HA 0.007 nan 4.420 nan 0.000 0.264 1068 P C -2.288 174.861 177.300 -0.252 0.000 1.193 1068 P CA -0.644 62.290 63.100 -0.276 0.000 0.763 1068 P CB 0.005 31.724 31.700 0.031 0.000 0.810 1069 P HA 0.213 nan 4.420 nan 0.000 0.282 1069 P C -0.589 176.708 177.300 -0.005 0.000 1.249 1069 P CA -0.395 62.594 63.100 -0.185 0.000 0.806 1069 P CB 0.935 32.476 31.700 -0.264 0.000 0.984 1070 L N 2.716 123.999 121.223 0.099 0.000 2.455 1070 L HA 0.191 4.534 4.340 0.005 0.000 0.272 1070 L C 0.859 177.813 176.870 0.140 0.000 1.174 1070 L CA 0.074 54.986 54.840 0.120 0.000 0.869 1070 L CB -0.188 41.982 42.059 0.186 0.000 1.130 1070 L HN 0.251 nan 8.230 nan 0.000 0.474 1071 I N 3.278 123.882 120.570 0.056 0.000 2.359 1071 I HA 0.299 4.472 4.170 0.005 0.000 0.294 1071 I C -0.665 175.447 176.117 -0.007 0.000 0.987 1071 I CA -0.279 61.093 61.300 0.120 0.000 1.225 1071 I CB 1.242 39.309 38.000 0.112 0.000 1.366 1071 I HN 0.347 nan 8.210 nan 0.000 0.466 1072 F N 4.450 124.530 119.950 0.218 0.000 2.449 1072 F HA 0.410 4.941 4.527 0.006 0.000 0.342 1072 F C 0.407 176.305 175.800 0.163 0.000 1.127 1072 F CA -0.548 57.575 58.000 0.206 0.000 0.975 1072 F CB 1.366 40.443 39.000 0.129 0.000 1.146 1072 F HN 0.399 nan 8.300 nan 0.000 0.444 1073 E N 1.416 121.799 120.200 0.306 0.000 2.222 1073 E HA 0.425 4.778 4.350 0.005 0.000 0.267 1073 E C -0.973 175.751 176.600 0.205 0.000 0.963 1073 E CA -0.904 55.645 56.400 0.248 0.000 0.837 1073 E CB 1.632 31.457 29.700 0.209 0.000 1.183 1073 E HN 0.540 nan 8.360 nan 0.000 0.403 1074 C N 2.642 122.045 119.300 0.171 0.000 2.662 1074 C HA 0.114 4.577 4.460 0.005 0.000 0.420 1074 C C 0.617 175.676 174.990 0.116 0.000 1.314 1074 C CA -0.362 58.737 59.018 0.136 0.000 1.963 1074 C CB -1.377 26.438 27.740 0.125 0.000 2.686 1074 C HN 0.747 nan 8.230 nan 0.000 0.609 1075 N N 0.881 119.639 118.700 0.095 0.000 3.255 1075 N HA 0.332 5.076 4.740 0.005 0.000 0.359 1075 N C 0.623 176.183 175.510 0.082 0.000 1.463 1075 N CA -0.634 52.476 53.050 0.100 0.000 0.695 1075 N CB 0.043 38.578 38.487 0.079 0.000 1.581 1075 N HN 0.725 nan 8.380 nan 0.000 0.622 1076 H N -2.383 116.650 119.070 -0.062 0.000 2.548 1076 H HA 0.407 4.966 4.556 0.005 0.000 0.265 1076 H C 0.822 176.096 175.328 -0.090 0.000 0.969 1076 H CA 0.636 56.642 56.048 -0.069 0.000 1.155 1076 H CB -0.406 29.320 29.762 -0.061 0.000 1.394 1076 H HN 0.608 nan 8.280 nan 0.000 0.570 1077 A N 0.996 123.536 122.820 -0.466 0.000 2.081 1077 A HA 0.124 4.447 4.320 0.005 0.000 0.214 1077 A C 1.342 178.732 177.584 -0.324 0.000 1.158 1077 A CA -0.010 51.739 52.037 -0.479 0.000 0.724 1077 A CB -0.385 18.252 19.000 -0.605 0.000 0.826 1077 A HN 0.426 nan 8.150 nan 0.000 0.463 1078 C N -0.651 118.587 119.300 -0.104 0.000 2.639 1078 C HA 0.372 4.835 4.460 0.005 0.000 0.360 1078 C C 1.940 176.913 174.990 -0.028 0.000 1.351 1078 C CA 0.233 59.258 59.018 0.011 0.000 2.408 1078 C CB 1.005 28.794 27.740 0.080 0.000 2.517 1078 C HN 0.526 nan 8.230 nan 0.000 0.696 1079 S N -0.610 115.106 115.700 0.027 0.000 2.511 1079 S HA 0.046 4.520 4.470 0.005 0.000 0.214 1079 S C 0.638 175.296 174.600 0.098 0.000 0.997 1079 S CA -0.189 58.031 58.200 0.032 0.000 0.908 1079 S CB -0.306 62.922 63.200 0.048 0.000 0.803 1079 S HN 0.915 nan 8.310 nan 0.000 0.504 1080 C N 0.955 120.328 119.300 0.121 0.000 2.656 1080 C HA 0.528 4.991 4.460 0.005 0.000 0.391 1080 C C 0.486 175.610 174.990 0.224 0.000 1.300 1080 C CA -1.680 57.458 59.018 0.199 0.000 2.302 1080 C CB -1.015 26.820 27.740 0.157 0.000 2.655 1080 C HN 0.472 nan 8.230 nan 0.000 0.656 1081 W N 0.836 122.152 121.300 0.026 0.000 2.126 1081 W HA 0.440 5.103 4.660 0.005 0.000 0.346 1081 W C 1.841 178.377 176.519 0.028 0.000 1.279 1081 W CA -0.124 57.235 57.345 0.024 0.000 1.259 1081 W CB 0.166 29.638 29.460 0.020 0.000 1.133 1081 W HN 0.792 nan 8.180 nan 0.000 0.592 1082 R N 1.772 122.361 120.500 0.149 0.000 2.261 1082 R HA -0.197 4.146 4.340 0.005 0.000 0.236 1082 R C 0.597 176.975 176.300 0.130 0.000 1.141 1082 R CA 1.908 58.065 56.100 0.096 0.000 1.001 1082 R CB -0.859 29.463 30.300 0.037 0.000 0.866 1082 R HN 0.642 nan 8.270 nan 0.000 0.468 1083 N N -0.805 118.011 118.700 0.193 0.000 2.635 1083 N HA 0.120 4.863 4.740 0.005 0.000 0.307 1083 N C -0.481 175.104 175.510 0.125 0.000 1.433 1083 N CA -0.449 52.684 53.050 0.139 0.000 0.973 1083 N CB 0.022 38.587 38.487 0.131 0.000 1.304 1083 N HN 0.203 nan 8.380 nan 0.000 0.507 1084 C N -0.835 118.543 119.300 0.130 0.000 2.362 1084 C HA 0.471 4.934 4.460 0.005 0.000 0.363 1084 C C 2.096 177.149 174.990 0.105 0.000 1.220 1084 C CA -0.876 58.212 59.018 0.115 0.000 2.379 1084 C CB 1.626 29.444 27.740 0.130 0.000 2.351 1084 C HN 0.447 nan 8.230 nan 0.000 0.582 1085 R N 1.072 121.634 120.500 0.104 0.000 2.133 1085 R HA -0.182 4.161 4.340 0.005 0.000 0.245 1085 R C 0.932 177.353 176.300 0.202 0.000 1.137 1085 R CA 2.097 58.275 56.100 0.129 0.000 0.947 1085 R CB -0.999 29.378 30.300 0.128 0.000 0.865 1085 R HN 0.852 nan 8.270 nan 0.000 0.437 1086 N N 1.466 120.299 118.700 0.222 0.000 3.105 1086 N HA -0.048 4.695 4.740 0.005 0.000 0.309 1086 N C -0.925 174.743 175.510 0.264 0.000 1.291 1086 N CA 0.302 53.543 53.050 0.319 0.000 1.153 1086 N CB -0.043 38.575 38.487 0.220 0.000 1.447 1086 N HN 0.081 nan 8.380 nan 0.000 0.555 1087 R N 0.332 120.923 120.500 0.153 0.000 2.921 1087 R HA 0.204 4.547 4.340 0.005 0.000 0.269 1087 R C -0.602 175.620 176.300 -0.130 0.000 1.696 1087 R CA -0.285 55.842 56.100 0.045 0.000 1.161 1087 R CB 0.727 31.057 30.300 0.050 0.000 1.337 1087 R HN 0.029 nan 8.270 nan 0.000 0.496 1088 V N 0.737 120.483 119.914 -0.280 0.000 3.001 1088 V HA -0.021 4.102 4.120 0.005 0.000 0.228 1088 V C 1.887 177.765 176.094 -0.359 0.000 1.204 1088 V CA 0.496 62.547 62.300 -0.416 0.000 1.247 1088 V CB 0.342 31.641 31.823 -0.873 0.000 1.093 1088 V HN 0.381 nan 8.190 nan 0.000 0.504 1089 V N 1.981 121.591 119.914 -0.506 0.000 2.324 1089 V HA -0.343 3.780 4.120 0.005 0.000 0.250 1089 V C 2.536 178.422 176.094 -0.347 0.000 1.060 1089 V CA 2.608 64.414 62.300 -0.823 0.000 1.042 1089 V CB -1.269 30.162 31.823 -0.654 0.000 0.650 1089 V HN 0.847 nan 8.190 nan 0.000 0.450 1090 Q N 0.393 120.091 119.800 -0.171 0.000 2.508 1090 Q HA -0.156 4.187 4.340 0.005 0.000 0.214 1090 Q C 1.089 177.071 176.000 -0.031 0.000 0.979 1090 Q CA 1.376 57.137 55.803 -0.070 0.000 0.911 1090 Q CB -0.500 28.222 28.738 -0.026 0.000 0.969 1090 Q HN 0.568 nan 8.270 nan 0.000 0.504 1091 N N 0.799 119.480 118.700 -0.031 0.000 2.276 1091 N HA 0.163 4.906 4.740 0.005 0.000 0.212 1091 N C 0.318 175.872 175.510 0.073 0.000 1.127 1091 N CA 0.916 53.978 53.050 0.019 0.000 0.834 1091 N CB 0.873 39.368 38.487 0.014 0.000 1.014 1091 N HN 0.461 nan 8.380 nan 0.000 0.491 1092 G N 0.896 109.763 108.800 0.112 0.000 2.750 1092 G HA2 -0.290 3.673 3.960 0.005 0.000 0.228 1092 G HA3 -0.290 3.673 3.960 0.005 0.000 0.228 1092 G C -0.399 174.656 174.900 0.258 0.000 1.367 1092 G CA -0.498 44.707 45.100 0.175 0.000 0.871 1092 G HN 0.321 nan 8.290 nan 0.000 0.560 1093 L N -0.066 121.241 121.223 0.141 0.000 2.439 1093 L HA 0.689 5.032 4.340 0.005 0.000 0.269 1093 L C 1.576 178.451 176.870 0.008 0.000 1.179 1093 L CA 0.244 55.092 54.840 0.012 0.000 0.828 1093 L CB 0.837 42.895 42.059 -0.002 0.000 1.106 1093 L HN 0.643 nan 8.230 nan 0.000 0.467 1094 R N 2.827 123.298 120.500 -0.048 0.000 2.568 1094 R HA 0.396 4.739 4.340 0.005 0.000 0.254 1094 R C -0.309 175.966 176.300 -0.042 0.000 0.925 1094 R CA 0.368 56.456 56.100 -0.020 0.000 1.025 1094 R CB 0.005 30.310 30.300 0.008 0.000 1.428 1094 R HN 0.673 nan 8.270 nan 0.000 0.573 1095 A N 2.074 124.844 122.820 -0.083 0.000 2.354 1095 A HA 0.409 4.733 4.320 0.005 0.000 0.269 1095 A C 0.028 177.584 177.584 -0.047 0.000 1.109 1095 A CA -0.252 51.742 52.037 -0.071 0.000 0.800 1095 A CB 0.441 19.377 19.000 -0.107 0.000 1.045 1095 A HN -0.024 nan 8.150 nan 0.000 0.489 1096 R N 2.486 122.965 120.500 -0.034 0.000 2.308 1096 R HA 0.324 4.667 4.340 0.005 0.000 0.325 1096 R C -0.613 175.674 176.300 -0.021 0.000 1.161 1096 R CA 0.166 56.252 56.100 -0.024 0.000 1.022 1096 R CB -0.235 30.053 30.300 -0.020 0.000 1.091 1096 R HN 0.672 nan 8.270 nan 0.000 0.497 1097 L N 1.075 122.290 121.223 -0.014 0.000 2.492 1097 L HA 0.530 4.873 4.340 0.005 0.000 0.263 1097 L C 0.181 177.058 176.870 0.012 0.000 1.062 1097 L CA -0.843 53.998 54.840 0.002 0.000 0.817 1097 L CB 0.913 42.979 42.059 0.012 0.000 1.441 1097 L HN 0.378 nan 8.230 nan 0.000 0.493 1098 Q N 1.007 120.831 119.800 0.039 0.000 2.443 1098 Q HA 0.282 4.625 4.340 0.005 0.000 0.258 1098 Q C -2.078 173.981 176.000 0.098 0.000 0.967 1098 Q CA -0.692 55.137 55.803 0.044 0.000 0.951 1098 Q CB 2.288 31.045 28.738 0.031 0.000 1.459 1098 Q HN 0.440 nan 8.270 nan 0.000 0.415 1099 L N 4.844 126.081 121.223 0.024 0.000 2.395 1099 L HA 0.585 4.928 4.340 0.005 0.000 0.269 1099 L C -1.265 175.675 176.870 0.117 0.000 1.133 1099 L CA 0.220 55.034 54.840 -0.043 0.000 0.812 1099 L CB 0.700 42.535 42.059 -0.374 0.000 1.125 1099 L HN 0.619 nan 8.230 nan 0.000 0.452 1100 Y N 1.985 122.325 120.300 0.067 0.000 2.558 1100 Y HA 0.616 5.169 4.550 0.006 0.000 0.333 1100 Y C -0.880 175.265 175.900 0.408 0.000 1.125 1100 Y CA -1.529 56.697 58.100 0.211 0.000 1.039 1100 Y CB 0.729 39.252 38.460 0.105 0.000 1.331 1100 Y HN 0.623 nan 8.280 nan 0.000 0.456 1101 R N 2.589 123.300 120.500 0.351 0.000 2.370 1101 R HA 0.384 4.727 4.340 0.005 0.000 0.309 1101 R C -0.439 175.774 176.300 -0.144 0.000 1.059 1101 R CA 0.344 56.354 56.100 -0.151 0.000 0.981 1101 R CB 0.297 30.414 30.300 -0.306 0.000 0.972 1101 R HN 0.885 nan 8.270 nan 0.000 0.437 1102 T N 0.916 115.286 114.554 -0.307 0.000 2.913 1102 T HA 0.332 4.685 4.350 0.005 0.000 0.287 1102 T C 1.495 176.133 174.700 -0.103 0.000 1.008 1102 T CA -0.200 61.815 62.100 -0.143 0.000 1.067 1102 T CB 1.487 70.252 68.868 -0.173 0.000 0.996 1102 T HN 0.663 nan 8.240 nan 0.000 0.513 1103 R N 0.441 120.927 120.500 -0.022 0.000 2.189 1103 R HA 0.038 4.381 4.340 0.005 0.000 0.223 1103 R C 1.505 177.766 176.300 -0.064 0.000 1.092 1103 R CA 1.822 57.900 56.100 -0.037 0.000 0.989 1103 R CB -1.204 29.094 30.300 -0.002 0.000 0.876 1103 R HN 0.923 nan 8.270 nan 0.000 0.457 1104 D N -3.122 117.237 120.400 -0.069 0.000 2.410 1104 D HA 0.151 4.794 4.640 0.005 0.000 0.275 1104 D C 1.246 177.485 176.300 -0.101 0.000 1.152 1104 D CA -0.076 53.878 54.000 -0.077 0.000 0.825 1104 D CB 0.349 41.120 40.800 -0.047 0.000 1.312 1104 D HN 0.299 nan 8.370 nan 0.000 0.532 1105 M N -0.224 119.311 119.600 -0.108 0.000 2.383 1105 M HA 0.349 4.832 4.480 0.005 0.000 0.247 1105 M C 1.262 177.481 176.300 -0.135 0.000 1.117 1105 M CA 0.556 55.788 55.300 -0.114 0.000 0.995 1105 M CB 1.028 33.582 32.600 -0.077 0.000 1.480 1105 M HN 0.235 nan 8.290 nan 0.000 0.485 1106 G N 1.174 109.850 108.800 -0.207 0.000 3.127 1106 G HA2 -0.267 3.696 3.960 0.005 0.000 0.280 1106 G HA3 -0.267 3.696 3.960 0.005 0.000 0.280 1106 G C -0.703 173.949 174.900 -0.413 0.000 1.491 1106 G CA -0.345 44.566 45.100 -0.315 0.000 1.029 1106 G HN 0.501 nan 8.290 nan 0.000 0.582 1107 W N 1.297 122.539 121.300 -0.097 0.000 2.627 1107 W HA 0.626 5.287 4.660 0.001 0.000 0.339 1107 W C 0.472 176.862 176.519 -0.215 0.000 1.058 1107 W CA -0.190 57.036 57.345 -0.198 0.000 1.223 1107 W CB 2.275 31.646 29.460 -0.148 0.000 1.389 1107 W HN 0.945 nan 8.180 nan 0.000 0.541 1108 G N 0.285 109.003 108.800 -0.137 0.000 2.684 1108 G HA2 0.656 4.619 3.960 0.005 0.000 0.290 1108 G HA3 0.656 4.619 3.960 0.005 0.000 0.290 1108 G C -2.062 172.806 174.900 -0.052 0.000 1.425 1108 G CA -0.762 44.230 45.100 -0.180 0.000 0.822 1108 G HN 0.303 nan 8.290 nan 0.000 0.482 1109 V N 0.233 120.252 119.914 0.174 0.000 2.715 1109 V HA 0.858 4.981 4.120 0.005 0.000 0.310 1109 V C 0.093 176.370 176.094 0.305 0.000 1.054 1109 V CA -0.844 61.604 62.300 0.247 0.000 0.928 1109 V CB 1.592 33.515 31.823 0.166 0.000 1.007 1109 V HN 1.129 nan 8.190 nan 0.000 0.437 1110 R N 1.251 121.891 120.500 0.234 0.000 2.764 1110 R HA 0.745 5.088 4.340 0.005 0.000 0.270 1110 R C -0.988 175.326 176.300 0.024 0.000 1.014 1110 R CA -0.575 55.583 56.100 0.098 0.000 0.904 1110 R CB 1.829 32.109 30.300 -0.033 0.000 1.236 1110 R HN 0.537 nan 8.270 nan 0.000 0.466 1111 S N 0.373 116.065 115.700 -0.013 0.000 2.554 1111 S HA 0.369 4.842 4.470 0.005 0.000 0.278 1111 S C 0.603 175.180 174.600 -0.037 0.000 1.242 1111 S CA -0.909 57.276 58.200 -0.024 0.000 1.051 1111 S CB 0.712 63.896 63.200 -0.026 0.000 0.986 1111 S HN 0.591 nan 8.310 nan 0.000 0.502 1112 L N 3.019 124.223 121.223 -0.031 0.000 2.607 1112 L HA 0.264 4.607 4.340 0.005 0.000 0.228 1112 L C 0.076 176.929 176.870 -0.028 0.000 1.123 1112 L CA -0.128 54.692 54.840 -0.034 0.000 0.890 1112 L CB -0.191 41.852 42.059 -0.028 0.000 1.103 1112 L HN 0.662 nan 8.230 nan 0.000 0.468 1113 Q N -2.346 117.439 119.800 -0.026 0.000 2.462 1113 Q HA 0.374 4.717 4.340 0.005 0.000 0.285 1113 Q C -1.440 174.550 176.000 -0.018 0.000 1.035 1113 Q CA -0.935 54.856 55.803 -0.020 0.000 0.799 1113 Q CB 1.120 29.848 28.738 -0.016 0.000 1.452 1113 Q HN -0.164 nan 8.270 nan 0.000 0.404 1114 D N 1.212 121.604 120.400 -0.012 0.000 2.458 1114 D HA 0.200 4.843 4.640 0.005 0.000 0.243 1114 D C -0.418 175.879 176.300 -0.004 0.000 1.146 1114 D CA 0.502 54.497 54.000 -0.008 0.000 0.877 1114 D CB 0.668 41.466 40.800 -0.003 0.000 1.176 1114 D HN 0.440 nan 8.370 nan 0.000 0.461 1115 I N 4.254 124.823 120.570 -0.003 0.000 2.355 1115 I HA 0.194 4.367 4.170 0.005 0.000 0.288 1115 I C -2.223 173.905 176.117 0.019 0.000 0.999 1115 I CA -2.113 59.189 61.300 0.003 0.000 1.163 1115 I CB 1.816 39.812 38.000 -0.006 0.000 1.316 1115 I HN -0.039 nan 8.210 nan 0.000 0.454 1116 P HA 0.109 nan 4.420 nan 0.000 0.270 1116 P C -2.380 174.953 177.300 0.055 0.000 1.223 1116 P CA -0.904 62.220 63.100 0.040 0.000 0.785 1116 P CB -0.150 31.577 31.700 0.045 0.000 0.923 1117 P HA -0.036 nan 4.420 nan 0.000 0.271 1117 P C 0.497 177.847 177.300 0.082 0.000 1.233 1117 P CA 0.526 63.666 63.100 0.066 0.000 0.789 1117 P CB 0.105 31.840 31.700 0.058 0.000 0.951 1118 G N 0.141 108.993 108.800 0.087 0.000 2.341 1118 G HA2 -0.199 3.765 3.960 0.005 0.000 0.292 1118 G HA3 -0.199 3.765 3.960 0.005 0.000 0.292 1118 G C 0.031 175.035 174.900 0.174 0.000 1.021 1118 G CA 0.340 45.474 45.100 0.055 0.000 0.905 1118 G HN 0.674 nan 8.290 nan 0.000 0.508 1119 T N 0.176 114.882 114.554 0.254 0.000 2.824 1119 T HA 0.477 4.831 4.350 0.005 0.000 0.280 1119 T C -0.086 174.836 174.700 0.370 0.000 0.995 1119 T CA -0.489 61.778 62.100 0.279 0.000 1.009 1119 T CB 1.391 70.333 68.868 0.124 0.000 0.955 1119 T HN 0.485 nan 8.240 nan 0.000 0.452 1120 F N 4.532 124.583 119.950 0.167 0.000 2.502 1120 F HA 0.299 4.831 4.527 0.008 0.000 0.371 1120 F C 0.680 176.354 175.800 -0.211 0.000 1.083 1120 F CA -0.413 57.386 58.000 -0.336 0.000 1.174 1120 F CB -0.004 38.818 39.000 -0.296 0.000 1.096 1120 F HN 0.323 nan 8.300 nan 0.000 0.545 1121 V N 5.013 124.422 119.914 -0.841 0.000 2.391 1121 V HA 0.038 4.161 4.120 0.005 0.000 0.237 1121 V C 0.623 176.154 176.094 -0.939 0.000 1.046 1121 V CA 1.336 63.231 62.300 -0.675 0.000 1.053 1121 V CB 0.029 31.679 31.823 -0.289 0.000 0.704 1121 V HN 0.981 nan 8.190 nan 0.000 0.475 1122 C N -1.607 117.220 119.300 -0.788 0.000 3.312 1122 C HA 0.681 5.144 4.460 0.005 0.000 0.332 1122 C C -0.693 174.318 174.990 0.035 0.000 1.340 1122 C CA -1.156 57.613 59.018 -0.414 0.000 1.265 1122 C CB 1.320 28.981 27.740 -0.132 0.000 1.563 1122 C HN 0.509 nan 8.230 nan 0.000 0.471 1123 E N -0.432 119.860 120.200 0.153 0.000 2.222 1123 E HA 0.395 4.749 4.350 0.005 0.000 0.272 1123 E C -1.668 174.951 176.600 0.031 0.000 0.982 1123 E CA -0.548 55.911 56.400 0.097 0.000 0.842 1123 E CB 1.258 31.015 29.700 0.095 0.000 1.144 1123 E HN 0.747 nan 8.360 nan 0.000 0.397 1124 Y N 4.258 124.404 120.300 -0.256 0.000 2.736 1124 Y HA 0.219 4.771 4.550 0.003 0.000 0.339 1124 Y C -0.829 174.952 175.900 -0.198 0.000 1.301 1124 Y CA -0.392 57.566 58.100 -0.236 0.000 1.676 1124 Y CB -0.087 38.045 38.460 -0.547 0.000 1.725 1124 Y HN 0.192 nan 8.280 nan 0.000 0.466 1125 V N 3.194 122.948 119.914 -0.266 0.000 2.924 1125 V HA 0.691 4.814 4.120 0.005 0.000 0.305 1125 V C 0.749 176.673 176.094 -0.284 0.000 1.073 1125 V CA 0.672 62.842 62.300 -0.215 0.000 1.098 1125 V CB 0.796 32.514 31.823 -0.175 0.000 1.000 1125 V HN 0.827 nan 8.190 nan 0.000 0.484 1126 G N 2.475 111.188 108.800 -0.145 0.000 2.335 1126 G HA2 0.283 4.246 3.960 0.005 0.000 0.291 1126 G HA3 0.283 4.246 3.960 0.005 0.000 0.291 1126 G C -1.301 173.597 174.900 -0.003 0.000 1.261 1126 G CA -0.655 44.393 45.100 -0.087 0.000 0.871 1126 G HN 0.602 nan 8.290 nan 0.000 0.491 1127 E N -0.233 120.006 120.200 0.066 0.000 2.259 1127 E HA 0.414 4.767 4.350 0.005 0.000 0.281 1127 E C -0.819 175.834 176.600 0.088 0.000 1.027 1127 E CA -0.658 55.786 56.400 0.074 0.000 0.838 1127 E CB 1.218 31.019 29.700 0.169 0.000 1.066 1127 E HN 0.400 nan 8.360 nan 0.000 0.401 1128 L N 7.726 128.982 121.223 0.054 0.000 2.268 1128 L HA 0.343 4.687 4.340 0.005 0.000 0.289 1128 L C -0.578 176.371 176.870 0.130 0.000 1.064 1128 L CA -0.061 54.835 54.840 0.093 0.000 0.824 1128 L CB 0.138 42.200 42.059 0.005 0.000 1.202 1128 L HN 0.451 nan 8.230 nan 0.000 0.433 1129 I N 1.443 122.127 120.570 0.190 0.000 2.947 1129 I HA 0.797 4.970 4.170 0.005 0.000 0.314 1129 I C 0.231 176.487 176.117 0.232 0.000 1.028 1129 I CA -0.613 60.796 61.300 0.180 0.000 1.077 1129 I CB 1.955 40.037 38.000 0.138 0.000 1.274 1129 I HN 0.630 nan 8.210 nan 0.000 0.485 1130 S N 0.752 116.521 115.700 0.114 0.000 2.707 1130 S HA 0.181 4.654 4.470 0.005 0.000 0.276 1130 S C 0.643 175.112 174.600 -0.217 0.000 1.179 1130 S CA -0.176 57.920 58.200 -0.173 0.000 0.992 1130 S CB 1.472 64.603 63.200 -0.114 0.000 1.030 1130 S HN 0.832 nan 8.310 nan 0.000 0.554 1131 D N 1.071 121.230 120.400 -0.401 0.000 2.104 1131 D HA -0.155 4.488 4.640 0.005 0.000 0.194 1131 D C 1.945 178.179 176.300 -0.110 0.000 0.994 1131 D CA 2.161 56.030 54.000 -0.219 0.000 0.830 1131 D CB -0.567 40.091 40.800 -0.236 0.000 0.959 1131 D HN 0.637 nan 8.370 nan 0.000 0.452 1132 S N -0.860 114.781 115.700 -0.098 0.000 2.562 1132 S HA -0.014 4.459 4.470 0.005 0.000 0.221 1132 S C 1.624 176.213 174.600 -0.018 0.000 0.975 1132 S CA 0.483 58.656 58.200 -0.045 0.000 0.918 1132 S CB 0.307 63.487 63.200 -0.034 0.000 0.772 1132 S HN 0.200 nan 8.310 nan 0.000 0.531 1133 E N 2.387 122.579 120.200 -0.013 0.000 2.190 1133 E HA 0.277 4.630 4.350 0.005 0.000 0.191 1133 E C 1.810 178.432 176.600 0.036 0.000 0.978 1133 E CA 0.943 57.356 56.400 0.021 0.000 0.839 1133 E CB -0.582 29.142 29.700 0.040 0.000 0.787 1133 E HN 0.489 nan 8.360 nan 0.000 0.473 1134 A N 0.462 123.297 122.820 0.025 0.000 2.067 1134 A HA -0.051 4.272 4.320 0.005 0.000 0.217 1134 A C 1.846 179.442 177.584 0.021 0.000 1.156 1134 A CA 1.205 53.264 52.037 0.037 0.000 0.683 1134 A CB -0.408 18.610 19.000 0.031 0.000 0.808 1134 A HN 0.246 nan 8.150 nan 0.000 0.455 1135 D N -0.001 120.401 120.400 0.005 0.000 2.378 1135 D HA -0.061 4.582 4.640 0.005 0.000 0.222 1135 D C 1.096 177.400 176.300 0.007 0.000 0.980 1135 D CA 1.524 55.522 54.000 -0.003 0.000 0.907 1135 D CB 0.177 40.971 40.800 -0.012 0.000 0.899 1135 D HN 0.388 nan 8.370 nan 0.000 0.527 1136 V N -2.365 117.562 119.914 0.021 0.000 3.078 1136 V HA 0.448 4.571 4.120 0.005 0.000 0.344 1136 V C 0.186 176.309 176.094 0.048 0.000 1.409 1136 V CA -0.670 61.646 62.300 0.028 0.000 1.146 1136 V CB -0.087 31.751 31.823 0.026 0.000 1.126 1136 V HN -0.154 nan 8.190 nan 0.000 0.513 1137 R N 1.030 121.564 120.500 0.057 0.000 2.288 1137 R HA 0.455 4.798 4.340 0.005 0.000 0.326 1137 R C 0.526 176.867 176.300 0.067 0.000 0.959 1137 R CA -0.371 55.783 56.100 0.090 0.000 0.834 1137 R CB 1.899 32.271 30.300 0.121 0.000 1.157 1137 R HN 0.423 nan 8.270 nan 0.000 0.470 1138 E N 1.329 121.571 120.200 0.070 0.000 2.035 1138 E HA -0.251 4.102 4.350 0.005 0.000 0.204 1138 E C 0.211 176.835 176.600 0.039 0.000 1.025 1138 E CA 1.568 57.997 56.400 0.048 0.000 0.835 1138 E CB 0.117 29.851 29.700 0.057 0.000 0.764 1138 E HN 0.360 nan 8.360 nan 0.000 0.457 1139 E N 1.128 121.356 120.200 0.047 0.000 2.344 1139 E HA -0.048 4.305 4.350 0.005 0.000 0.270 1139 E C -0.657 175.976 176.600 0.054 0.000 1.021 1139 E CA 0.216 56.641 56.400 0.042 0.000 0.887 1139 E CB 0.587 30.280 29.700 -0.010 0.000 0.997 1139 E HN 0.190 nan 8.360 nan 0.000 0.429 1140 D N 1.431 121.869 120.400 0.064 0.000 2.602 1140 D HA 0.049 4.692 4.640 0.005 0.000 0.265 1140 D C -0.105 176.231 176.300 0.061 0.000 1.454 1140 D CA -0.176 53.858 54.000 0.055 0.000 0.795 1140 D CB -0.380 40.415 40.800 -0.008 0.000 1.140 1140 D HN 0.195 nan 8.370 nan 0.000 0.486 1141 S N -0.406 115.347 115.700 0.089 0.000 2.603 1141 S HA 0.073 4.547 4.470 0.005 0.000 0.220 1141 S C -0.101 174.278 174.600 -0.367 0.000 0.967 1141 S CA -0.045 58.129 58.200 -0.045 0.000 0.920 1141 S CB -0.385 62.726 63.200 -0.148 0.000 0.773 1141 S HN 0.377 nan 8.310 nan 0.000 0.529 1142 Y N 0.917 121.238 120.300 0.034 0.000 2.577 1142 Y HA 0.477 5.030 4.550 0.006 0.000 0.307 1142 Y C -0.340 175.634 175.900 0.123 0.000 0.940 1142 Y CA -0.529 57.596 58.100 0.043 0.000 1.132 1142 Y CB 0.255 38.669 38.460 -0.077 0.000 1.184 1142 Y HN 0.036 nan 8.280 nan 0.000 0.611 1143 L N 1.359 122.697 121.223 0.193 0.000 2.325 1143 L HA 0.422 4.765 4.340 0.005 0.000 0.281 1143 L C -1.264 175.696 176.870 0.150 0.000 1.004 1143 L CA -0.712 54.241 54.840 0.189 0.000 0.823 1143 L CB 1.767 43.892 42.059 0.111 0.000 1.236 1143 L HN 0.211 nan 8.230 nan 0.000 0.415 1144 F N 2.856 122.823 119.950 0.027 0.000 2.402 1144 F HA 0.372 4.901 4.527 0.003 0.000 0.355 1144 F C 0.157 175.952 175.800 -0.009 0.000 1.123 1144 F CA -0.694 57.239 58.000 -0.112 0.000 1.021 1144 F CB 0.968 39.720 39.000 -0.413 0.000 1.160 1144 F HN 0.430 nan 8.300 nan 0.000 0.451 1145 D N 5.296 125.550 120.400 -0.242 0.000 2.357 1145 D HA 0.283 4.926 4.640 0.005 0.000 0.242 1145 D C -0.332 175.975 176.300 0.013 0.000 1.153 1145 D CA 0.318 54.271 54.000 -0.079 0.000 0.918 1145 D CB 1.020 41.746 40.800 -0.123 0.000 1.181 1145 D HN 0.503 nan 8.370 nan 0.000 0.435 1146 L N 1.831 123.120 121.223 0.109 0.000 2.594 1146 L HA 0.169 4.512 4.340 0.005 0.000 0.245 1146 L C -0.589 176.342 176.870 0.103 0.000 1.460 1146 L CA -0.851 54.078 54.840 0.148 0.000 0.865 1146 L CB 0.380 42.576 42.059 0.229 0.000 1.131 1146 L HN 0.334 nan 8.230 nan 0.000 0.506 1147 D N 0.373 120.803 120.400 0.050 0.000 2.382 1147 D HA -0.012 4.631 4.640 0.005 0.000 0.259 1147 D C -0.167 176.161 176.300 0.046 0.000 1.224 1147 D CA -0.066 53.957 54.000 0.038 0.000 0.894 1147 D CB 1.111 41.918 40.800 0.011 0.000 1.127 1147 D HN 0.223 nan 8.370 nan 0.000 0.487 1148 N N 0.582 119.309 118.700 0.045 0.000 2.479 1148 N HA 0.222 4.965 4.740 0.005 0.000 0.261 1148 N C 0.240 175.767 175.510 0.028 0.000 0.979 1148 N CA -0.762 52.309 53.050 0.035 0.000 0.930 1148 N CB 1.372 39.870 38.487 0.018 0.000 1.172 1148 N HN 0.388 nan 8.380 nan 0.000 0.499 1149 K N 1.390 121.805 120.400 0.025 0.000 2.965 1149 K HA 0.089 4.412 4.320 0.005 0.000 0.248 1149 K C 0.629 177.239 176.600 0.017 0.000 0.874 1149 K CA 1.157 57.456 56.287 0.020 0.000 1.063 1149 K CB -1.730 30.782 32.500 0.019 0.000 0.923 1149 K HN 0.832 nan 8.250 nan 0.000 0.461 1150 D N -0.959 119.452 120.400 0.018 0.000 2.891 1150 D HA 0.474 5.117 4.640 0.005 0.000 0.312 1150 D C 1.399 177.713 176.300 0.022 0.000 1.354 1150 D CA 0.534 54.544 54.000 0.017 0.000 0.838 1150 D CB -0.739 40.069 40.800 0.014 0.000 1.117 1150 D HN 0.872 nan 8.370 nan 0.000 0.473 1151 G N 1.024 109.835 108.800 0.019 0.000 2.855 1151 G HA2 -0.351 3.612 3.960 0.005 0.000 0.231 1151 G HA3 -0.351 3.612 3.960 0.005 0.000 0.231 1151 G C 0.684 175.595 174.900 0.018 0.000 1.242 1151 G CA 0.627 45.737 45.100 0.016 0.000 0.789 1151 G HN 1.161 nan 8.290 nan 0.000 0.517 1152 E N 0.741 120.965 120.200 0.040 0.000 2.289 1152 E HA 0.553 4.906 4.350 0.005 0.000 0.278 1152 E C -0.494 176.152 176.600 0.077 0.000 1.032 1152 E CA -0.552 55.886 56.400 0.063 0.000 0.854 1152 E CB 1.845 31.637 29.700 0.154 0.000 1.046 1152 E HN 0.335 nan 8.360 nan 0.000 0.409 1153 V N 3.637 123.548 119.914 -0.006 0.000 2.914 1153 V HA 0.438 4.561 4.120 0.005 0.000 0.314 1153 V C -1.168 174.854 176.094 -0.120 0.000 1.084 1153 V CA -0.757 61.560 62.300 0.027 0.000 0.963 1153 V CB 1.530 33.347 31.823 -0.009 0.000 1.025 1153 V HN 0.706 nan 8.190 nan 0.000 0.432 1154 Y N 0.334 120.682 120.300 0.079 0.000 2.634 1154 Y HA 0.756 5.309 4.550 0.005 0.000 0.340 1154 Y C 0.016 176.004 175.900 0.146 0.000 1.058 1154 Y CA -0.466 57.727 58.100 0.155 0.000 1.081 1154 Y CB 2.235 40.870 38.460 0.291 0.000 1.295 1154 Y HN 0.659 nan 8.280 nan 0.000 0.487 1155 C N 1.179 120.659 119.300 0.301 0.000 3.080 1155 C HA 0.631 5.094 4.460 0.005 0.000 0.307 1155 C C -0.728 174.424 174.990 0.270 0.000 1.311 1155 C CA -1.087 58.075 59.018 0.240 0.000 1.533 1155 C CB 1.750 29.585 27.740 0.157 0.000 1.970 1155 C HN 0.584 nan 8.230 nan 0.000 0.467 1156 I N 2.203 122.946 120.570 0.288 0.000 2.437 1156 I HA 0.209 4.382 4.170 0.005 0.000 0.279 1156 I C -0.772 175.526 176.117 0.301 0.000 1.028 1156 I CA 0.243 61.714 61.300 0.284 0.000 1.142 1156 I CB 0.610 38.812 38.000 0.336 0.000 1.266 1156 I HN 0.593 nan 8.210 nan 0.000 0.461 1157 D N 5.010 125.538 120.400 0.212 0.000 2.264 1157 D HA 0.403 5.046 4.640 0.005 0.000 0.250 1157 D C 0.349 176.718 176.300 0.116 0.000 1.113 1157 D CA -0.012 54.098 54.000 0.183 0.000 0.871 1157 D CB 2.050 42.950 40.800 0.167 0.000 1.167 1157 D HN 0.613 nan 8.370 nan 0.000 0.447 1158 A N 4.104 126.967 122.820 0.071 0.000 2.508 1158 A HA 0.089 4.412 4.320 0.005 0.000 0.257 1158 A C 1.729 179.129 177.584 -0.306 0.000 1.226 1158 A CA -0.104 51.864 52.037 -0.115 0.000 0.947 1158 A CB 0.177 19.039 19.000 -0.231 0.000 1.079 1158 A HN 0.477 nan 8.150 nan 0.000 0.531 1159 R N 0.431 120.703 120.500 -0.381 0.000 2.096 1159 R HA -0.086 4.257 4.340 0.005 0.000 0.229 1159 R C 1.124 177.026 176.300 -0.663 0.000 1.134 1159 R CA 2.500 58.100 56.100 -0.833 0.000 0.917 1159 R CB -0.932 28.787 30.300 -0.968 0.000 0.832 1159 R HN 0.365 nan 8.270 nan 0.000 0.430 1160 F N -1.714 118.115 119.950 -0.202 0.000 2.367 1160 F HA 0.169 4.700 4.527 0.007 0.000 0.298 1160 F C 0.150 175.633 175.800 -0.529 0.000 1.094 1160 F CA 0.524 58.338 58.000 -0.310 0.000 1.409 1160 F CB -0.054 38.802 39.000 -0.240 0.000 1.064 1160 F HN -0.032 nan 8.300 nan 0.000 0.528 1161 Y N -0.890 119.461 120.300 0.086 0.000 2.433 1161 Y HA 0.630 5.183 4.550 0.005 0.000 0.337 1161 Y C 0.346 176.174 175.900 -0.119 0.000 1.026 1161 Y CA -1.187 56.918 58.100 0.008 0.000 1.037 1161 Y CB 1.845 40.305 38.460 -0.000 0.000 1.245 1161 Y HN -0.035 nan 8.280 nan 0.000 0.443 1162 G N 1.932 110.702 108.800 -0.049 0.000 2.340 1162 G HA2 0.379 4.342 3.960 0.005 0.000 0.299 1162 G HA3 0.379 4.342 3.960 0.005 0.000 0.299 1162 G C -1.900 172.701 174.900 -0.497 0.000 1.291 1162 G CA -1.028 43.897 45.100 -0.292 0.000 0.841 1162 G HN 0.683 nan 8.290 nan 0.000 0.500 1163 N N -1.819 116.520 118.700 -0.602 0.000 2.966 1163 N HA 0.479 5.222 4.740 0.005 0.000 0.314 1163 N C 1.273 176.559 175.510 -0.373 0.000 1.397 1163 N CA 0.007 52.570 53.050 -0.813 0.000 0.776 1163 N CB 1.105 39.254 38.487 -0.564 0.000 1.576 1163 N HN 1.058 nan 8.380 nan 0.000 0.592 1164 V N 0.584 120.497 119.914 -0.001 0.000 2.353 1164 V HA -0.303 3.820 4.120 0.005 0.000 0.260 1164 V C 1.818 177.958 176.094 0.077 0.000 1.091 1164 V CA 2.907 65.332 62.300 0.209 0.000 1.088 1164 V CB -1.039 30.925 31.823 0.235 0.000 0.672 1164 V HN 0.716 nan 8.190 nan 0.000 0.455 1165 S N 0.035 115.704 115.700 -0.051 0.000 2.465 1165 S HA -0.204 4.269 4.470 0.005 0.000 0.241 1165 S C 1.704 176.288 174.600 -0.028 0.000 1.000 1165 S CA 1.558 59.757 58.200 -0.001 0.000 0.964 1165 S CB -0.473 62.759 63.200 0.052 0.000 0.763 1165 S HN 0.895 nan 8.310 nan 0.000 0.512 1166 R N -0.253 120.053 120.500 -0.322 0.000 2.316 1166 R HA 0.039 4.383 4.340 0.005 0.000 0.202 1166 R C 0.729 176.816 176.300 -0.354 0.000 1.029 1166 R CA 1.061 56.940 56.100 -0.369 0.000 1.018 1166 R CB -0.459 29.427 30.300 -0.689 0.000 0.888 1166 R HN 0.363 nan 8.270 nan 0.000 0.471 1167 F N 1.152 121.141 119.950 0.065 0.000 2.720 1167 F HA 0.378 4.907 4.527 0.004 0.000 0.301 1167 F C 0.794 176.662 175.800 0.113 0.000 1.103 1167 F CA -1.081 56.968 58.000 0.083 0.000 1.291 1167 F CB 0.258 39.264 39.000 0.010 0.000 1.086 1167 F HN -0.175 nan 8.300 nan 0.000 0.592 1168 I N 1.943 122.686 120.570 0.289 0.000 2.662 1168 I HA -0.078 4.095 4.170 0.005 0.000 0.285 1168 I C 0.488 176.755 176.117 0.249 0.000 1.161 1168 I CA 0.135 61.585 61.300 0.250 0.000 1.415 1168 I CB -0.131 38.013 38.000 0.240 0.000 1.385 1168 I HN 0.067 nan 8.210 nan 0.000 0.552 1169 N N 4.290 123.063 118.700 0.122 0.000 2.347 1169 N HA 0.093 4.836 4.740 0.005 0.000 0.253 1169 N C -0.338 175.024 175.510 -0.247 0.000 1.274 1169 N CA -0.357 52.691 53.050 -0.004 0.000 0.941 1169 N CB 0.499 38.976 38.487 -0.016 0.000 1.200 1169 N HN 0.556 nan 8.380 nan 0.000 0.514 1170 H N -0.255 118.400 119.070 -0.692 0.000 2.487 1170 H HA 0.250 4.812 4.556 0.010 0.000 0.333 1170 H C -0.852 174.297 175.328 -0.299 0.000 1.114 1170 H CA -0.077 55.404 56.048 -0.946 0.000 1.310 1170 H CB 0.560 29.454 29.762 -1.446 0.000 1.462 1170 H HN 0.396 nan 8.280 nan 0.000 0.516 1171 H N 4.022 122.361 119.070 -1.218 0.000 2.865 1171 H HA 0.194 4.745 4.556 -0.008 0.000 0.362 1171 H C -0.131 174.740 175.328 -0.760 0.000 1.114 1171 H CA -0.663 54.956 56.048 -0.715 0.000 1.208 1171 H CB 1.620 31.192 29.762 -0.318 0.000 1.727 1171 H HN 0.851 nan 8.280 nan 0.000 0.534 1172 C N 2.617 121.661 119.300 -0.427 0.000 2.481 1172 C HA 0.093 4.556 4.460 0.005 0.000 0.275 1172 C C 1.483 176.508 174.990 0.058 0.000 1.419 1172 C CA 1.250 60.209 59.018 -0.099 0.000 1.773 1172 C CB -0.793 26.895 27.740 -0.086 0.000 1.862 1172 C HN 0.811 nan 8.230 nan 0.000 0.530 1173 E N 1.551 121.944 120.200 0.321 0.000 3.406 1173 E HA 0.340 4.693 4.350 0.005 0.000 0.210 1173 E C -2.491 174.200 176.600 0.150 0.000 1.167 1173 E CA -1.504 55.058 56.400 0.270 0.000 1.132 1173 E CB -0.344 29.519 29.700 0.271 0.000 1.309 1173 E HN 0.447 nan 8.360 nan 0.000 0.424 1174 P HA -0.013 nan 4.420 nan 0.000 0.264 1174 P C -0.177 177.111 177.300 -0.020 0.000 1.193 1174 P CA 0.272 63.375 63.100 0.005 0.000 0.763 1174 P CB 0.943 32.715 31.700 0.120 0.000 0.810 1175 N N 2.515 121.173 118.700 -0.069 0.000 2.325 1175 N HA 0.075 4.819 4.740 0.005 0.000 0.182 1175 N C 0.233 175.771 175.510 0.047 0.000 1.088 1175 N CA 0.285 53.315 53.050 -0.033 0.000 0.879 1175 N CB -0.025 38.410 38.487 -0.086 0.000 0.983 1175 N HN 0.304 nan 8.380 nan 0.000 0.471 1176 L N 0.443 121.720 121.223 0.090 0.000 2.362 1176 L HA 0.616 4.959 4.340 0.005 0.000 0.271 1176 L C -1.055 175.999 176.870 0.307 0.000 1.002 1176 L CA -1.296 53.639 54.840 0.159 0.000 0.818 1176 L CB 2.554 44.623 42.059 0.016 0.000 1.298 1176 L HN -0.104 nan 8.230 nan 0.000 0.420 1177 V N 4.982 125.127 119.914 0.384 0.000 2.531 1177 V HA 0.566 4.689 4.120 0.005 0.000 0.301 1177 V C -2.274 174.078 176.094 0.430 0.000 1.034 1177 V CA -1.988 60.556 62.300 0.407 0.000 0.865 1177 V CB 2.631 34.640 31.823 0.311 0.000 0.995 1177 V HN 0.529 nan 8.190 nan 0.000 0.424 1178 P HA 0.225 nan 4.420 nan 0.000 0.276 1178 P C -1.025 176.338 177.300 0.105 0.000 1.235 1178 P CA 0.098 63.193 63.100 -0.008 0.000 0.772 1178 P CB 1.463 33.123 31.700 -0.066 0.000 0.871 1179 V N 5.190 125.152 119.914 0.080 0.000 2.483 1179 V HA 0.290 4.413 4.120 0.005 0.000 0.297 1179 V C 0.383 176.487 176.094 0.016 0.000 1.027 1179 V CA -0.874 61.516 62.300 0.149 0.000 0.855 1179 V CB 1.728 33.746 31.823 0.326 0.000 0.995 1179 V HN 0.433 nan 8.190 nan 0.000 0.424 1180 R N 2.959 123.445 120.500 -0.024 0.000 2.401 1180 R HA 0.539 4.882 4.340 0.005 0.000 0.299 1180 R C -0.608 175.540 176.300 -0.253 0.000 1.064 1180 R CA 0.083 56.082 56.100 -0.169 0.000 1.000 1180 R CB 0.661 30.891 30.300 -0.117 0.000 0.973 1180 R HN 0.503 nan 8.270 nan 0.000 0.438 1181 V N 4.531 124.188 119.914 -0.428 0.000 2.789 1181 V HA 0.518 4.641 4.120 0.005 0.000 0.311 1181 V C -0.883 174.827 176.094 -0.640 0.000 1.073 1181 V CA -0.771 61.305 62.300 -0.375 0.000 0.921 1181 V CB 1.741 33.474 31.823 -0.150 0.000 1.009 1181 V HN 0.508 nan 8.190 nan 0.000 0.426 1182 F N 3.316 123.131 119.950 -0.225 0.000 2.482 1182 F HA 0.621 5.152 4.527 0.006 0.000 0.331 1182 F C 0.611 176.412 175.800 0.002 0.000 1.115 1182 F CA -0.416 57.505 58.000 -0.131 0.000 0.955 1182 F CB 2.037 40.889 39.000 -0.246 0.000 1.136 1182 F HN 0.401 nan 8.300 nan 0.000 0.452 1183 M N 1.778 121.488 119.600 0.183 0.000 3.125 1183 M HA 0.636 5.119 4.480 0.005 0.000 0.207 1183 M C -0.205 176.198 176.300 0.172 0.000 1.574 1183 M CA 0.368 55.757 55.300 0.149 0.000 1.430 1183 M CB 0.663 33.304 32.600 0.068 0.000 0.998 1183 M HN 0.595 nan 8.290 nan 0.000 0.574 1184 A N -1.343 121.566 122.820 0.148 0.000 2.577 1184 A HA 0.558 4.881 4.320 0.005 0.000 0.297 1184 A C -0.954 176.755 177.584 0.209 0.000 1.060 1184 A CA -0.514 51.604 52.037 0.136 0.000 0.697 1184 A CB 0.031 19.061 19.000 0.049 0.000 1.281 1184 A HN 0.742 nan 8.150 nan 0.000 0.402 1185 H N -0.491 118.706 119.070 0.212 0.000 2.931 1185 H HA -0.157 4.402 4.556 0.005 0.000 0.290 1185 H C -0.397 175.039 175.328 0.180 0.000 1.264 1185 H CA 1.214 57.378 56.048 0.193 0.000 1.140 1185 H CB -1.432 28.434 29.762 0.174 0.000 1.343 1185 H HN 0.795 nan 8.280 nan 0.000 0.403 1186 Q N 0.821 120.824 119.800 0.338 0.000 2.315 1186 Q HA 0.411 4.755 4.340 0.005 0.000 0.273 1186 Q C -0.920 175.293 176.000 0.355 0.000 1.053 1186 Q CA -0.922 55.091 55.803 0.351 0.000 0.817 1186 Q CB 2.463 31.419 28.738 0.363 0.000 1.326 1186 Q HN 0.324 nan 8.270 nan 0.000 0.423 1187 D N 0.615 121.211 120.400 0.326 0.000 2.385 1187 D HA 0.249 4.892 4.640 0.005 0.000 0.254 1187 D C 0.569 176.991 176.300 0.203 0.000 1.053 1187 D CA -0.881 53.229 54.000 0.184 0.000 0.992 1187 D CB 1.017 41.881 40.800 0.107 0.000 1.145 1187 D HN 0.537 nan 8.370 nan 0.000 0.523 1188 L N -0.390 120.861 121.223 0.047 0.000 2.450 1188 L HA -0.156 4.187 4.340 0.005 0.000 0.225 1188 L C 2.292 179.219 176.870 0.097 0.000 1.145 1188 L CA 0.957 55.851 54.840 0.091 0.000 0.801 1188 L CB -0.587 41.449 42.059 -0.038 0.000 0.924 1188 L HN 0.422 nan 8.230 nan 0.000 0.447 1189 R N -0.459 119.953 120.500 -0.147 0.000 2.119 1189 R HA 0.000 4.343 4.340 0.005 0.000 0.222 1189 R C 0.155 176.123 176.300 -0.553 0.000 1.088 1189 R CA 0.752 56.562 56.100 -0.483 0.000 0.984 1189 R CB 0.100 29.794 30.300 -1.009 0.000 0.884 1189 R HN 0.160 nan 8.270 nan 0.000 0.447 1190 F N 2.035 122.037 119.950 0.087 0.000 2.434 1190 F HA 0.340 4.869 4.527 0.005 0.000 0.316 1190 F C -1.955 173.860 175.800 0.025 0.000 1.222 1190 F CA -3.264 54.758 58.000 0.036 0.000 1.207 1190 F CB 0.366 39.353 39.000 -0.022 0.000 1.466 1190 F HN -0.107 nan 8.300 nan 0.000 0.545 1191 P HA 0.303 nan 4.420 nan 0.000 0.289 1191 P C -0.419 176.681 177.300 -0.334 0.000 1.299 1191 P CA -0.468 62.295 63.100 -0.561 0.000 0.766 1191 P CB 1.398 32.729 31.700 -0.616 0.000 1.226 1192 R N -0.377 119.847 120.500 -0.461 0.000 2.711 1192 R HA 0.563 4.906 4.340 0.005 0.000 0.284 1192 R C -0.433 175.695 176.300 -0.286 0.000 0.968 1192 R CA -0.970 54.968 56.100 -0.270 0.000 0.924 1192 R CB 1.299 31.463 30.300 -0.227 0.000 1.162 1192 R HN 0.392 nan 8.270 nan 0.000 0.465 1193 I N 2.492 122.885 120.570 -0.295 0.000 2.307 1193 I HA 0.312 4.485 4.170 0.005 0.000 0.289 1193 I C -0.046 175.783 176.117 -0.479 0.000 1.021 1193 I CA -0.375 60.649 61.300 -0.459 0.000 1.224 1193 I CB 0.996 38.521 38.000 -0.792 0.000 1.376 1193 I HN 0.624 nan 8.210 nan 0.000 0.470 1194 A N 7.381 129.984 122.820 -0.362 0.000 2.287 1194 A HA 0.709 5.033 4.320 0.005 0.000 0.317 1194 A C -0.781 176.655 177.584 -0.246 0.000 1.220 1194 A CA -0.425 51.482 52.037 -0.217 0.000 0.835 1194 A CB 0.352 19.251 19.000 -0.168 0.000 1.180 1194 A HN 0.417 nan 8.150 nan 0.000 0.500 1195 F N 1.593 121.472 119.950 -0.118 0.000 2.412 1195 F HA 0.592 5.126 4.527 0.012 0.000 0.348 1195 F C -0.071 175.573 175.800 -0.260 0.000 1.102 1195 F CA 0.250 58.172 58.000 -0.130 0.000 1.196 1195 F CB 0.774 39.676 39.000 -0.163 0.000 1.144 1195 F HN 0.466 nan 8.300 nan 0.000 0.541 1196 F N 0.127 120.240 119.950 0.272 0.000 2.577 1196 F HA 0.440 4.969 4.527 0.003 0.000 0.318 1196 F C -0.064 175.802 175.800 0.111 0.000 1.065 1196 F CA -1.124 56.970 58.000 0.155 0.000 0.929 1196 F CB 1.878 40.917 39.000 0.065 0.000 1.237 1196 F HN 0.351 nan 8.300 nan 0.000 0.468 1197 S N -0.989 114.869 115.700 0.262 0.000 2.523 1197 S HA 0.252 4.725 4.470 0.005 0.000 0.275 1197 S C 0.513 175.202 174.600 0.147 0.000 1.281 1197 S CA -0.105 58.185 58.200 0.151 0.000 1.050 1197 S CB 0.905 64.161 63.200 0.094 0.000 0.937 1197 S HN 0.780 nan 8.310 nan 0.000 0.492 1198 T N -0.350 114.276 114.554 0.120 0.000 3.163 1198 T HA 0.341 4.694 4.350 0.005 0.000 0.252 1198 T C 0.357 175.102 174.700 0.074 0.000 1.056 1198 T CA -0.553 61.612 62.100 0.108 0.000 0.947 1198 T CB -0.768 68.168 68.868 0.113 0.000 1.016 1198 T HN 1.004 nan 8.240 nan 0.000 0.554 1199 R N -1.337 119.199 120.500 0.059 0.000 2.979 1199 R HA 0.408 4.751 4.340 0.005 0.000 0.286 1199 R C -1.951 174.369 176.300 0.033 0.000 0.972 1199 R CA -1.202 54.923 56.100 0.042 0.000 0.828 1199 R CB -0.188 30.130 30.300 0.028 0.000 1.368 1199 R HN 0.046 nan 8.270 nan 0.000 0.511 1200 L N 1.646 122.884 121.223 0.025 0.000 2.534 1200 L HA 0.330 4.673 4.340 0.005 0.000 0.271 1200 L C -0.554 176.319 176.870 0.005 0.000 1.178 1200 L CA 0.498 55.349 54.840 0.018 0.000 0.907 1200 L CB 0.304 42.371 42.059 0.014 0.000 1.164 1200 L HN 0.489 nan 8.230 nan 0.000 0.482 1201 I N 5.618 126.189 120.570 0.003 0.000 2.347 1201 I HA 0.206 4.380 4.170 0.005 0.000 0.283 1201 I C 0.167 176.276 176.117 -0.013 0.000 1.058 1201 I CA -0.449 60.845 61.300 -0.011 0.000 1.202 1201 I CB 0.465 38.458 38.000 -0.012 0.000 1.386 1201 I HN 0.611 nan 8.210 nan 0.000 0.475 1202 E N 4.777 124.967 120.200 -0.016 0.000 2.376 1202 E HA 0.258 4.611 4.350 0.005 0.000 0.266 1202 E C 0.387 176.972 176.600 -0.025 0.000 1.009 1202 E CA -0.470 55.920 56.400 -0.017 0.000 0.902 1202 E CB 0.900 30.591 29.700 -0.016 0.000 0.972 1202 E HN 0.698 nan 8.360 nan 0.000 0.439 1203 A N 2.871 125.677 122.820 -0.024 0.000 2.600 1203 A HA 0.160 4.483 4.320 0.005 0.000 0.244 1203 A C 1.396 178.952 177.584 -0.046 0.000 1.016 1203 A CA 1.066 53.084 52.037 -0.032 0.000 0.778 1203 A CB -0.634 18.349 19.000 -0.028 0.000 0.920 1203 A HN 0.919 nan 8.150 nan 0.000 0.513 1204 G N 1.411 110.174 108.800 -0.061 0.000 2.258 1204 G HA2 -0.227 3.736 3.960 0.005 0.000 0.233 1204 G HA3 -0.227 3.736 3.960 0.005 0.000 0.233 1204 G C 0.278 175.118 174.900 -0.100 0.000 1.006 1204 G CA 0.447 45.490 45.100 -0.095 0.000 0.620 1204 G HN 1.031 nan 8.290 nan 0.000 0.511 1205 E N 0.872 121.036 120.200 -0.060 0.000 2.418 1205 E HA 0.304 4.657 4.350 0.005 0.000 0.261 1205 E C 0.402 176.991 176.600 -0.017 0.000 1.070 1205 E CA -0.090 56.285 56.400 -0.041 0.000 0.931 1205 E CB 0.277 29.956 29.700 -0.035 0.000 0.954 1205 E HN 0.404 nan 8.360 nan 0.000 0.439 1206 Q N 3.460 123.275 119.800 0.025 0.000 2.274 1206 Q HA 0.206 4.550 4.340 0.005 0.000 0.256 1206 Q C -0.740 175.294 176.000 0.058 0.000 0.927 1206 Q CA -0.503 55.370 55.803 0.117 0.000 0.939 1206 Q CB 0.661 29.527 28.738 0.213 0.000 1.201 1206 Q HN 0.489 nan 8.270 nan 0.000 0.426 1207 L N 2.410 123.674 121.223 0.069 0.000 2.439 1207 L HA 0.546 4.890 4.340 0.005 0.000 0.269 1207 L C 0.636 177.518 176.870 0.021 0.000 1.179 1207 L CA -0.145 54.704 54.840 0.016 0.000 0.828 1207 L CB 0.653 42.714 42.059 0.004 0.000 1.106 1207 L HN 0.780 nan 8.230 nan 0.000 0.467 1208 G N 1.876 110.672 108.800 -0.007 0.000 2.702 1208 G HA2 0.569 4.532 3.960 0.005 0.000 0.296 1208 G HA3 0.569 4.532 3.960 0.005 0.000 0.296 1208 G C -1.624 173.326 174.900 0.083 0.000 1.463 1208 G CA -0.552 44.553 45.100 0.010 0.000 0.890 1208 G HN 0.521 nan 8.290 nan 0.000 0.534 1209 F N -0.267 119.658 119.950 -0.040 0.000 2.629 1209 F HA 0.756 5.285 4.527 0.003 0.000 0.316 1209 F C -0.752 175.145 175.800 0.162 0.000 1.081 1209 F CA -1.488 56.561 58.000 0.082 0.000 0.954 1209 F CB 2.034 41.132 39.000 0.163 0.000 1.337 1209 F HN 0.365 nan 8.300 nan 0.000 0.474 1210 D N 1.847 122.432 120.400 0.309 0.000 2.359 1210 D HA 0.038 4.681 4.640 0.005 0.000 0.250 1210 D C 0.708 177.294 176.300 0.478 0.000 1.264 1210 D CA 0.209 54.398 54.000 0.314 0.000 0.911 1210 D CB 0.147 41.149 40.800 0.336 0.000 1.056 1210 D HN 0.538 nan 8.370 nan 0.000 0.499 1211 Y N 3.291 123.719 120.300 0.213 0.000 2.114 1211 Y HA -0.044 4.512 4.550 0.010 0.000 0.282 1211 Y C 1.974 177.942 175.900 0.114 0.000 1.165 1211 Y CA 1.266 59.337 58.100 -0.048 0.000 1.148 1211 Y CB -0.758 37.399 38.460 -0.505 0.000 0.972 1211 Y HN 0.673 nan 8.280 nan 0.000 0.504 1212 G N -0.816 108.236 108.800 0.419 0.000 2.541 1212 G HA2 -0.154 3.809 3.960 0.005 0.000 0.686 1212 G HA3 -0.154 3.809 3.960 0.005 0.000 0.686 1212 G C 0.725 175.821 174.900 0.327 0.000 1.286 1212 G CA -0.151 45.144 45.100 0.324 0.000 0.894 1212 G HN 0.265 nan 8.290 nan 0.000 0.575 1213 E N 0.332 120.681 120.200 0.248 0.000 2.049 1213 E HA -0.315 4.038 4.350 0.005 0.000 0.198 1213 E C 2.389 179.079 176.600 0.151 0.000 1.007 1213 E CA 1.698 58.226 56.400 0.213 0.000 0.809 1213 E CB -0.368 29.415 29.700 0.138 0.000 0.749 1213 E HN 0.806 nan 8.360 nan 0.000 0.450 1214 R N 0.534 121.089 120.500 0.091 0.000 2.115 1214 R HA -0.229 4.114 4.340 0.005 0.000 0.239 1214 R C 2.405 178.709 176.300 0.006 0.000 1.133 1214 R CA 1.896 58.013 56.100 0.030 0.000 0.935 1214 R CB -1.319 28.977 30.300 -0.007 0.000 0.853 1214 R HN 0.254 nan 8.270 nan 0.000 0.433 1215 F N 1.084 120.947 119.950 -0.145 0.000 2.026 1215 F HA -0.172 4.360 4.527 0.008 0.000 0.296 1215 F C 1.871 177.446 175.800 -0.375 0.000 1.133 1215 F CA 1.549 59.372 58.000 -0.294 0.000 1.188 1215 F CB -0.454 38.314 39.000 -0.386 0.000 0.968 1215 F HN -0.004 nan 8.300 nan 0.000 0.476 1216 W N 0.808 122.135 121.300 0.046 0.000 2.560 1216 W HA -0.157 4.505 4.660 0.003 0.000 0.252 1216 W C 1.879 178.279 176.519 -0.199 0.000 1.242 1216 W CA 0.700 57.925 57.345 -0.201 0.000 1.242 1216 W CB -0.419 28.673 29.460 -0.613 0.000 1.136 1216 W HN 0.083 nan 8.180 nan 0.000 0.625 1217 D N -0.363 120.021 120.400 -0.027 0.000 2.162 1217 D HA -0.085 4.558 4.640 0.005 0.000 0.205 1217 D C 2.031 178.244 176.300 -0.146 0.000 0.964 1217 D CA 1.107 55.083 54.000 -0.040 0.000 0.847 1217 D CB -0.133 40.654 40.800 -0.021 0.000 0.988 1217 D HN 0.232 nan 8.370 nan 0.000 0.480 1218 I N -0.953 119.457 120.570 -0.267 0.000 2.867 1218 I HA 0.030 4.204 4.170 0.005 0.000 0.265 1218 I C 1.371 177.218 176.117 -0.451 0.000 1.162 1218 I CA 1.224 62.336 61.300 -0.314 0.000 1.471 1218 I CB 0.257 38.075 38.000 -0.302 0.000 1.123 1218 I HN -0.291 nan 8.210 nan 0.000 0.440 1219 K N 0.913 120.886 120.400 -0.712 0.000 2.348 1219 K HA 0.349 4.672 4.320 0.005 0.000 0.194 1219 K C 1.948 178.068 176.600 -0.801 0.000 1.052 1219 K CA 0.831 56.567 56.287 -0.918 0.000 1.004 1219 K CB -0.431 31.244 32.500 -1.374 0.000 0.873 1219 K HN 0.421 nan 8.250 nan 0.000 0.523 1220 G N 1.762 110.338 108.800 -0.373 0.000 2.615 1220 G HA2 -0.198 3.765 3.960 0.005 0.000 0.213 1220 G HA3 -0.198 3.765 3.960 0.005 0.000 0.213 1220 G C 1.230 176.090 174.900 -0.066 0.000 1.135 1220 G CA 0.682 45.817 45.100 0.057 0.000 0.772 1220 G HN 0.082 nan 8.290 nan 0.000 0.542 1221 K N -0.454 119.811 120.400 -0.225 0.000 2.469 1221 K HA 0.362 4.685 4.320 0.005 0.000 0.204 1221 K C 1.401 177.877 176.600 -0.208 0.000 1.047 1221 K CA -0.092 56.101 56.287 -0.157 0.000 1.072 1221 K CB 0.659 33.089 32.500 -0.116 0.000 0.863 1221 K HN 0.336 nan 8.250 nan 0.000 0.530 1222 L N -0.202 120.780 121.223 -0.402 0.000 2.672 1222 L HA 0.284 4.628 4.340 0.005 0.000 0.236 1222 L C -0.120 176.654 176.870 -0.159 0.000 1.092 1222 L CA -0.004 54.640 54.840 -0.327 0.000 0.887 1222 L CB 0.237 42.037 42.059 -0.432 0.000 1.168 1222 L HN -0.044 nan 8.230 nan 0.000 0.502 1223 F N -4.039 115.947 119.950 0.060 0.000 2.770 1223 F HA 0.559 5.090 4.527 0.007 0.000 0.313 1223 F C -0.661 175.243 175.800 0.173 0.000 1.154 1223 F CA -1.436 56.620 58.000 0.094 0.000 0.923 1223 F CB 0.854 39.907 39.000 0.087 0.000 1.301 1223 F HN -0.398 nan 8.300 nan 0.000 0.449 1224 S N 0.016 115.995 115.700 0.465 0.000 2.617 1224 S HA 0.419 4.892 4.470 0.005 0.000 0.283 1224 S C -0.508 174.334 174.600 0.403 0.000 1.189 1224 S CA -0.605 57.798 58.200 0.338 0.000 1.036 1224 S CB 1.057 64.349 63.200 0.154 0.000 1.014 1224 S HN 1.081 nan 8.310 nan 0.000 0.522 1225 C N 5.635 125.054 119.300 0.197 0.000 2.677 1225 C HA 0.249 4.712 4.460 0.005 0.000 0.398 1225 C C 1.097 176.125 174.990 0.063 0.000 1.378 1225 C CA -0.263 58.803 59.018 0.081 0.000 1.543 1225 C CB -1.886 25.592 27.740 -0.437 0.000 2.356 1225 C HN 0.840 nan 8.230 nan 0.000 0.609 1226 R N 4.565 125.123 120.500 0.096 0.000 4.609 1226 R HA 0.099 4.442 4.340 0.005 0.000 0.235 1226 R C 1.311 177.601 176.300 -0.016 0.000 1.836 1226 R CA -0.166 55.946 56.100 0.020 0.000 1.564 1226 R CB -0.334 29.965 30.300 -0.000 0.000 1.382 1226 R HN 0.910 nan 8.270 nan 0.000 0.776 1227 C N -0.493 118.775 119.300 -0.055 0.000 2.507 1227 C HA 0.173 4.636 4.460 0.005 0.000 0.280 1227 C C 1.631 176.537 174.990 -0.141 0.000 1.345 1227 C CA 0.948 59.879 59.018 -0.145 0.000 1.736 1227 C CB -0.695 26.872 27.740 -0.290 0.000 2.060 1227 C HN 0.866 nan 8.230 nan 0.000 0.498 1228 G N 1.619 110.355 108.800 -0.107 0.000 2.273 1228 G HA2 -0.201 3.762 3.960 0.005 0.000 0.280 1228 G HA3 -0.201 3.762 3.960 0.005 0.000 0.280 1228 G C 0.096 174.945 174.900 -0.085 0.000 1.047 1228 G CA 0.786 45.841 45.100 -0.074 0.000 0.869 1228 G HN 1.054 nan 8.290 nan 0.000 0.502 1229 S N -0.236 115.380 115.700 -0.139 0.000 2.451 1229 S HA 0.667 5.140 4.470 0.005 0.000 0.301 1229 S C -1.739 172.816 174.600 -0.074 0.000 1.116 1229 S CA -1.453 56.679 58.200 -0.113 0.000 1.093 1229 S CB 1.545 64.609 63.200 -0.226 0.000 1.017 1229 S HN 0.033 nan 8.310 nan 0.000 0.482 1230 P HA 0.235 nan 4.420 nan 0.000 0.238 1230 P C 0.090 177.372 177.300 -0.031 0.000 1.649 1230 P CA 0.498 63.581 63.100 -0.028 0.000 0.960 1230 P CB -0.255 31.439 31.700 -0.011 0.000 1.911 1231 K N -2.419 117.950 120.400 -0.052 0.000 1.827 1231 K HA 0.008 4.331 4.320 0.005 0.000 0.124 1231 K C 0.433 176.980 176.600 -0.089 0.000 2.052 1231 K CA 0.030 56.285 56.287 -0.055 0.000 0.965 1231 K CB -1.319 31.164 32.500 -0.028 0.000 2.147 1231 K HN 0.378 nan 8.250 nan 0.000 0.370 1232 C N 2.363 121.594 119.300 -0.114 0.000 2.812 1232 C HA 0.429 4.892 4.460 0.005 0.000 0.395 1232 C C 1.476 176.350 174.990 -0.193 0.000 1.256 1232 C CA 1.323 60.246 59.018 -0.158 0.000 1.962 1232 C CB -0.056 27.588 27.740 -0.159 0.000 2.701 1232 C HN 0.838 nan 8.230 nan 0.000 0.702 1233 R N 2.069 122.388 120.500 -0.301 0.000 2.521 1233 R HA 0.392 4.735 4.340 0.005 0.000 0.436 1233 R C -0.464 175.386 176.300 -0.750 0.000 0.917 1233 R CA -0.495 55.343 56.100 -0.438 0.000 1.080 1233 R CB -0.343 29.701 30.300 -0.427 0.000 1.530 1233 R HN 0.806 nan 8.270 nan 0.000 0.596 1234 H N 0.000 118.848 119.070 -0.370 0.000 2.539 1234 H HA 0.000 4.558 4.556 0.003 0.000 0.296 1234 H CA 0.000 55.754 56.048 -0.490 0.000 1.023 1234 H CB 0.000 29.033 29.762 -1.215 0.000 1.292 1234 H HN 0.000 nan 8.280 nan 0.000 0.496