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 3emo_1_B DATA FIRST_RESID 973 DATA SEQUENCE VVIDNVANGD ISATSTDAIN GSQLYAVAKG VTNLAGQVNN LEGKVNKVGK DATA SEQUENCE RADAGTASAL AASQLPQATM PGKSMVAIAG SSYQGQNGLA IGVSRISDNG DATA SEQUENCE KVIIRLSGTT NSQGKTGVAA GVGYQW 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 973 V HA 0.000 nan 4.120 nan 0.000 0.244 973 V C 0.000 176.095 176.094 0.002 0.000 1.182 973 V CA 0.000 62.301 62.300 0.002 0.000 1.235 973 V CB 0.000 31.824 31.823 0.002 0.000 1.184 974 V N 5.684 125.599 119.914 0.002 0.000 2.655 974 V HA 0.287 4.410 4.120 0.006 0.000 0.300 974 V C 0.287 176.382 176.094 0.002 0.000 1.044 974 V CA 0.332 62.633 62.300 0.002 0.000 1.095 974 V CB 1.097 32.921 31.823 0.002 0.000 0.952 974 V HN 0.600 nan 8.190 nan 0.000 0.485 975 I N 4.480 125.051 120.570 0.002 0.000 2.437 975 I HA 0.463 4.636 4.170 0.006 0.000 0.298 975 I C 0.046 176.164 176.117 0.001 0.000 0.984 975 I CA -0.358 60.943 61.300 0.002 0.000 1.214 975 I CB 1.753 39.755 38.000 0.003 0.000 1.365 975 I HN 0.891 nan 8.210 nan 0.000 0.469 976 D N 2.098 122.499 120.400 0.000 0.000 2.758 976 D HA 0.337 4.981 4.640 0.006 0.000 0.262 976 D C 0.562 176.861 176.300 -0.001 0.000 1.113 976 D CA 0.063 54.062 54.000 -0.001 0.000 1.114 976 D CB 0.411 41.209 40.800 -0.002 0.000 1.363 976 D HN 0.599 nan 8.370 nan 0.000 0.617 977 N N -1.808 116.891 118.700 -0.002 0.000 2.661 977 N HA -0.137 4.606 4.740 0.006 0.000 0.249 977 N C 0.186 175.696 175.510 -0.001 0.000 1.142 977 N CA 1.170 54.219 53.050 -0.002 0.000 0.727 977 N CB -2.360 36.126 38.487 -0.002 0.000 1.099 977 N HN 0.702 nan 8.380 nan 0.000 0.558 978 V N -1.287 118.628 119.914 0.000 0.000 2.470 978 V HA 0.691 4.815 4.120 0.006 0.000 0.276 978 V C 1.018 177.114 176.094 0.002 0.000 1.040 978 V CA -0.626 61.676 62.300 0.002 0.000 1.008 978 V CB 0.612 32.437 31.823 0.004 0.000 0.990 978 V HN 1.011 nan 8.190 nan 0.000 0.477 979 A N 4.493 127.315 122.820 0.003 0.000 2.303 979 A HA 0.504 4.827 4.320 0.006 0.000 0.317 979 A C 0.415 178.002 177.584 0.005 0.000 1.149 979 A CA -0.795 51.244 52.037 0.003 0.000 0.822 979 A CB 0.198 19.200 19.000 0.002 0.000 1.131 979 A HN 0.798 nan 8.150 nan 0.000 0.493 980 N N 1.509 120.213 118.700 0.006 0.000 2.332 980 N HA 0.042 4.786 4.740 0.006 0.000 0.274 980 N C 0.642 176.156 175.510 0.008 0.000 1.351 980 N CA 1.003 54.058 53.050 0.009 0.000 0.875 980 N CB 0.495 38.988 38.487 0.010 0.000 1.140 980 N HN 0.814 nan 8.380 nan 0.000 0.489 981 G N 0.942 109.747 108.800 0.009 0.000 2.616 981 G HA2 0.048 4.012 3.960 0.006 0.000 0.268 981 G HA3 0.048 4.012 3.960 0.006 0.000 0.268 981 G C -0.183 174.722 174.900 0.008 0.000 1.213 981 G CA -0.363 44.741 45.100 0.007 0.000 0.926 981 G HN 0.471 nan 8.290 nan 0.000 0.523 982 D N -0.675 119.729 120.400 0.006 0.000 2.350 982 D HA 0.210 4.853 4.640 0.006 0.000 0.249 982 D C 0.657 176.961 176.300 0.006 0.000 1.119 982 D CA -0.336 53.668 54.000 0.006 0.000 0.886 982 D CB 0.669 41.472 40.800 0.005 0.000 1.195 982 D HN 0.377 nan 8.370 nan 0.000 0.437 983 I N 1.431 122.005 120.570 0.007 0.000 2.287 983 I HA 0.518 4.692 4.170 0.006 0.000 0.290 983 I C -0.561 175.559 176.117 0.005 0.000 1.069 983 I CA -0.285 61.019 61.300 0.006 0.000 1.237 983 I CB 0.418 38.422 38.000 0.008 0.000 1.418 983 I HN 0.265 nan 8.210 nan 0.000 0.481 984 S N 4.017 119.719 115.700 0.004 0.000 2.615 984 S HA 0.687 5.160 4.470 0.006 0.000 0.268 984 S C 0.040 174.642 174.600 0.003 0.000 1.146 984 S CA -0.390 57.812 58.200 0.003 0.000 0.818 984 S CB 1.290 64.491 63.200 0.003 0.000 1.111 984 S HN 0.841 nan 8.310 nan 0.000 0.465 985 A N 0.055 122.876 122.820 0.002 0.000 2.291 985 A HA 0.457 4.780 4.320 0.006 0.000 0.220 985 A C 1.268 178.853 177.584 0.002 0.000 1.262 985 A CA 0.907 52.946 52.037 0.002 0.000 0.867 985 A CB -0.970 18.030 19.000 0.001 0.000 0.888 985 A HN 0.822 nan 8.150 nan 0.000 0.487 986 T N -1.312 113.243 114.554 0.002 0.000 2.989 986 T HA 0.123 4.476 4.350 0.006 0.000 0.250 986 T C 1.112 175.814 174.700 0.002 0.000 0.981 986 T CA 0.712 62.813 62.100 0.002 0.000 0.980 986 T CB -0.141 68.728 68.868 0.002 0.000 1.133 986 T HN 0.577 nan 8.240 nan 0.000 0.489 987 S N 1.926 117.627 115.700 0.003 0.000 2.560 987 S HA 0.132 4.605 4.470 0.006 0.000 0.284 987 S C 1.030 175.632 174.600 0.003 0.000 1.327 987 S CA 0.351 58.552 58.200 0.003 0.000 1.055 987 S CB 0.966 64.168 63.200 0.004 0.000 0.868 987 S HN 0.429 nan 8.310 nan 0.000 0.506 988 T N -0.489 114.066 114.554 0.003 0.000 3.129 988 T HA 0.268 4.621 4.350 0.006 0.000 0.267 988 T C -0.550 174.152 174.700 0.004 0.000 1.018 988 T CA -0.629 61.473 62.100 0.003 0.000 0.903 988 T CB -0.389 68.480 68.868 0.003 0.000 1.067 988 T HN 0.568 nan 8.240 nan 0.000 0.549 989 D N 2.562 122.964 120.400 0.004 0.000 2.362 989 D HA 0.543 5.186 4.640 0.006 0.000 0.242 989 D C 0.479 176.782 176.300 0.005 0.000 1.132 989 D CA -0.229 53.774 54.000 0.004 0.000 0.907 989 D CB 0.703 41.505 40.800 0.005 0.000 1.195 989 D HN 0.454 nan 8.370 nan 0.000 0.429 990 A N 1.492 124.316 122.820 0.005 0.000 2.425 990 A HA 0.406 4.729 4.320 0.006 0.000 0.242 990 A C 0.381 177.970 177.584 0.008 0.000 1.077 990 A CA -0.380 51.661 52.037 0.007 0.000 0.781 990 A CB -0.003 19.000 19.000 0.006 0.000 1.020 990 A HN 0.586 nan 8.150 nan 0.000 0.494 991 I N -0.765 119.812 120.570 0.010 0.000 3.133 991 I HA 0.585 4.759 4.170 0.006 0.000 0.311 991 I C -0.799 175.328 176.117 0.017 0.000 1.072 991 I CA -1.064 60.245 61.300 0.014 0.000 1.015 991 I CB 1.641 39.650 38.000 0.015 0.000 1.233 991 I HN 0.494 nan 8.210 nan 0.000 0.473 992 N N 1.404 120.117 118.700 0.022 0.000 2.466 992 N HA 0.420 5.164 4.740 0.006 0.000 0.294 992 N C 1.035 176.567 175.510 0.036 0.000 1.129 992 N CA 0.122 53.186 53.050 0.024 0.000 0.931 992 N CB 1.771 40.272 38.487 0.022 0.000 1.193 992 N HN 0.875 nan 8.380 nan 0.000 0.500 993 G N -0.095 108.725 108.800 0.033 0.000 2.499 993 G HA2 -0.262 3.701 3.960 0.006 0.000 0.221 993 G HA3 -0.262 3.701 3.960 0.006 0.000 0.221 993 G C 1.375 176.324 174.900 0.081 0.000 1.109 993 G CA 1.485 46.614 45.100 0.049 0.000 0.749 993 G HN 0.589 nan 8.290 nan 0.000 0.568 994 S N -0.368 115.366 115.700 0.056 0.000 2.388 994 S HA -0.019 4.455 4.470 0.006 0.000 0.223 994 S C 2.160 176.834 174.600 0.122 0.000 1.034 994 S CA 1.076 59.319 58.200 0.072 0.000 0.963 994 S CB -0.299 62.908 63.200 0.012 0.000 0.827 994 S HN 0.468 nan 8.310 nan 0.000 0.481 995 Q N 0.204 120.049 119.800 0.076 0.000 2.167 995 Q HA 0.034 4.377 4.340 0.006 0.000 0.202 995 Q C 2.138 178.178 176.000 0.067 0.000 0.970 995 Q CA 1.331 57.173 55.803 0.064 0.000 0.855 995 Q CB -0.314 28.447 28.738 0.038 0.000 0.911 995 Q HN 0.548 nan 8.270 nan 0.000 0.438 996 L N -0.601 120.666 121.223 0.073 0.000 2.095 996 L HA -0.127 4.217 4.340 0.006 0.000 0.204 996 L C 2.148 179.059 176.870 0.070 0.000 1.080 996 L CA 1.481 56.355 54.840 0.057 0.000 0.759 996 L CB -0.583 41.507 42.059 0.052 0.000 0.914 996 L HN 0.179 nan 8.230 nan 0.000 0.439 997 Y N 0.310 120.611 120.300 0.000 0.000 2.165 997 Y HA -0.264 4.289 4.550 0.006 0.000 0.286 997 Y C 2.314 178.214 175.900 0.000 0.000 1.155 997 Y CA 2.055 60.155 58.100 0.000 0.000 1.164 997 Y CB -0.442 38.018 38.460 0.000 0.000 0.978 997 Y HN 0.245 nan 8.280 nan 0.000 0.513 998 A N -0.377 122.518 122.820 0.126 0.000 1.877 998 A HA -0.142 4.182 4.320 0.006 0.000 0.216 998 A C 2.289 179.827 177.584 -0.077 0.000 1.186 998 A CA 2.047 54.107 52.037 0.039 0.000 0.620 998 A CB -1.306 17.760 19.000 0.110 0.000 0.822 998 A HN 0.357 nan 8.150 nan 0.000 0.443 999 V N -0.088 119.799 119.914 -0.045 0.000 2.261 999 V HA -0.229 3.894 4.120 0.006 0.000 0.246 999 V C 3.041 179.079 176.094 -0.094 0.000 1.047 999 V CA 1.942 64.211 62.300 -0.051 0.000 1.015 999 V CB -1.334 30.475 31.823 -0.023 0.000 0.642 999 V HN 0.596 nan 8.190 nan 0.000 0.446 1000 A N -0.548 122.197 122.820 -0.124 0.000 2.019 1000 A HA -0.249 4.074 4.320 0.006 0.000 0.219 1000 A C 2.340 179.793 177.584 -0.219 0.000 1.164 1000 A CA 2.059 54.008 52.037 -0.147 0.000 0.644 1000 A CB -0.476 18.445 19.000 -0.132 0.000 0.805 1000 A HN 0.528 nan 8.150 nan 0.000 0.449 1001 K N -0.647 119.545 120.400 -0.347 0.000 2.002 1001 K HA -0.119 4.204 4.320 0.006 0.000 0.209 1001 K C 1.989 178.485 176.600 -0.174 0.000 1.048 1001 K CA 1.388 57.460 56.287 -0.357 0.000 0.930 1001 K CB -0.529 31.698 32.500 -0.455 0.000 0.714 1001 K HN 0.403 nan 8.250 nan 0.000 0.438 1002 G N 0.152 108.876 108.800 -0.126 0.000 2.559 1002 G HA2 -0.118 3.845 3.960 0.006 0.000 0.216 1002 G HA3 -0.118 3.845 3.960 0.006 0.000 0.216 1002 G C 1.314 176.178 174.900 -0.060 0.000 1.126 1002 G CA 0.415 45.471 45.100 -0.072 0.000 0.778 1002 G HN 0.196 nan 8.290 nan 0.000 0.543 1003 V N 0.214 120.085 119.914 -0.072 0.000 2.535 1003 V HA -0.085 4.039 4.120 0.006 0.000 0.246 1003 V C 3.018 179.081 176.094 -0.052 0.000 1.045 1003 V CA 2.078 64.345 62.300 -0.054 0.000 1.058 1003 V CB -0.410 31.381 31.823 -0.053 0.000 0.689 1003 V HN 0.323 nan 8.190 nan 0.000 0.461 1004 T N 0.526 115.039 114.554 -0.068 0.000 2.821 1004 T HA -0.133 4.220 4.350 0.006 0.000 0.267 1004 T C 1.792 176.466 174.700 -0.043 0.000 1.046 1004 T CA 1.411 63.478 62.100 -0.056 0.000 1.139 1004 T CB -0.297 68.528 68.868 -0.071 0.000 0.871 1004 T HN 0.376 nan 8.240 nan 0.000 0.454 1005 N N 0.812 119.484 118.700 -0.047 0.000 2.396 1005 N HA 0.060 4.803 4.740 0.006 0.000 0.180 1005 N C 1.527 177.023 175.510 -0.024 0.000 1.028 1005 N CA 0.391 53.422 53.050 -0.032 0.000 0.893 1005 N CB -0.230 38.238 38.487 -0.032 0.000 0.967 1005 N HN 0.241 nan 8.380 nan 0.000 0.440 1006 L N 0.787 121.994 121.223 -0.026 0.000 2.102 1006 L HA 0.205 4.548 4.340 0.006 0.000 0.202 1006 L C 2.075 178.934 176.870 -0.018 0.000 1.076 1006 L CA 0.943 55.771 54.840 -0.020 0.000 0.761 1006 L CB -0.899 41.148 42.059 -0.020 0.000 0.921 1006 L HN 0.046 nan 8.230 nan 0.000 0.444 1007 A N -0.287 122.520 122.820 -0.021 0.000 1.915 1007 A HA -0.246 4.078 4.320 0.006 0.000 0.220 1007 A C 2.300 179.875 177.584 -0.014 0.000 1.198 1007 A CA 2.144 54.170 52.037 -0.018 0.000 0.647 1007 A CB -1.670 17.317 19.000 -0.021 0.000 0.825 1007 A HN 0.528 nan 8.150 nan 0.000 0.456 1008 G N -1.506 107.285 108.800 -0.015 0.000 2.414 1008 G HA2 -0.272 3.692 3.960 0.006 0.000 0.215 1008 G HA3 -0.272 3.692 3.960 0.006 0.000 0.215 1008 G C 1.576 176.471 174.900 -0.009 0.000 1.188 1008 G CA 1.034 46.128 45.100 -0.011 0.000 0.783 1008 G HN 0.631 nan 8.290 nan 0.000 0.537 1009 Q N -0.144 119.650 119.800 -0.010 0.000 2.217 1009 Q HA -0.153 4.190 4.340 0.006 0.000 0.209 1009 Q C 2.602 178.598 176.000 -0.007 0.000 0.988 1009 Q CA 1.720 57.518 55.803 -0.007 0.000 0.878 1009 Q CB -0.117 28.616 28.738 -0.008 0.000 0.909 1009 Q HN 0.388 nan 8.270 nan 0.000 0.424 1010 V N 0.843 120.753 119.914 -0.008 0.000 2.302 1010 V HA -0.206 3.917 4.120 0.006 0.000 0.243 1010 V C 2.104 178.194 176.094 -0.006 0.000 1.036 1010 V CA 1.765 64.061 62.300 -0.007 0.000 1.020 1010 V CB -0.719 31.099 31.823 -0.008 0.000 0.657 1010 V HN 0.468 nan 8.190 nan 0.000 0.453 1011 N N 0.235 118.931 118.700 -0.007 0.000 2.443 1011 N HA -0.177 4.567 4.740 0.006 0.000 0.184 1011 N C 1.645 177.152 175.510 -0.004 0.000 1.037 1011 N CA 0.973 54.019 53.050 -0.006 0.000 0.896 1011 N CB -0.115 38.368 38.487 -0.006 0.000 0.959 1011 N HN 0.552 nan 8.380 nan 0.000 0.442 1012 N N 0.228 118.926 118.700 -0.004 0.000 2.336 1012 N HA -0.070 4.673 4.740 0.006 0.000 0.177 1012 N C 1.700 177.208 175.510 -0.003 0.000 1.018 1012 N CA 0.052 53.101 53.050 -0.003 0.000 0.878 1012 N CB 0.204 38.689 38.487 -0.003 0.000 0.997 1012 N HN 0.090 nan 8.380 nan 0.000 0.433 1013 L N 2.285 123.507 121.223 -0.003 0.000 2.141 1013 L HA -0.045 4.299 4.340 0.006 0.000 0.209 1013 L C 2.085 178.953 176.870 -0.002 0.000 1.094 1013 L CA 1.562 56.401 54.840 -0.002 0.000 0.763 1013 L CB -0.633 41.424 42.059 -0.003 0.000 0.908 1013 L HN 0.094 nan 8.230 nan 0.000 0.437 1014 E N -0.673 119.526 120.200 -0.003 0.000 2.058 1014 E HA -0.182 4.172 4.350 0.006 0.000 0.194 1014 E C 2.116 178.715 176.600 -0.003 0.000 0.997 1014 E CA 1.639 58.037 56.400 -0.003 0.000 0.801 1014 E CB -0.645 29.053 29.700 -0.004 0.000 0.746 1014 E HN 0.529 nan 8.360 nan 0.000 0.450 1015 G N 0.389 109.188 108.800 -0.002 0.000 2.422 1015 G HA2 -0.285 3.679 3.960 0.006 0.000 0.218 1015 G HA3 -0.285 3.679 3.960 0.006 0.000 0.218 1015 G C 1.479 176.379 174.900 -0.000 0.000 1.140 1015 G CA 0.790 45.889 45.100 -0.002 0.000 0.775 1015 G HN 0.232 nan 8.290 nan 0.000 0.545 1016 K N 0.304 120.704 120.400 -0.000 0.000 2.365 1016 K HA 0.074 4.397 4.320 0.006 0.000 0.199 1016 K C 2.210 178.811 176.600 0.002 0.000 1.045 1016 K CA 0.540 56.827 56.287 0.001 0.000 0.962 1016 K CB -0.012 32.489 32.500 0.001 0.000 0.759 1016 K HN 0.210 nan 8.250 nan 0.000 0.469 1017 V N 1.695 121.610 119.914 0.001 0.000 2.346 1017 V HA -0.194 3.930 4.120 0.006 0.000 0.244 1017 V C 1.551 177.645 176.094 0.001 0.000 1.037 1017 V CA 1.766 64.067 62.300 0.001 0.000 1.029 1017 V CB -0.594 31.228 31.823 -0.000 0.000 0.663 1017 V HN 0.390 nan 8.190 nan 0.000 0.454 1018 N N 0.364 119.063 118.700 -0.001 0.000 2.061 1018 N HA -0.197 4.546 4.740 0.006 0.000 0.193 1018 N C 1.834 177.344 175.510 0.001 0.000 1.030 1018 N CA 1.317 54.366 53.050 -0.001 0.000 0.856 1018 N CB -0.372 38.113 38.487 -0.003 0.000 1.023 1018 N HN 0.276 nan 8.380 nan 0.000 0.424 1019 K N 0.818 121.219 120.400 0.002 0.000 2.034 1019 K HA -0.140 4.184 4.320 0.006 0.000 0.214 1019 K C 1.822 178.427 176.600 0.008 0.000 1.051 1019 K CA 1.239 57.529 56.287 0.005 0.000 0.931 1019 K CB -0.594 31.909 32.500 0.004 0.000 0.715 1019 K HN 0.050 nan 8.250 nan 0.000 0.446 1020 V N 0.370 120.289 119.914 0.008 0.000 2.295 1020 V HA -0.210 3.913 4.120 0.006 0.000 0.246 1020 V C 2.514 178.617 176.094 0.015 0.000 1.049 1020 V CA 2.118 64.424 62.300 0.011 0.000 1.024 1020 V CB -1.049 30.779 31.823 0.009 0.000 0.648 1020 V HN 0.550 nan 8.190 nan 0.000 0.447 1021 G N -0.225 108.582 108.800 0.011 0.000 2.491 1021 G HA2 -0.287 3.676 3.960 0.006 0.000 0.218 1021 G HA3 -0.287 3.676 3.960 0.006 0.000 0.218 1021 G C 1.675 176.585 174.900 0.018 0.000 1.180 1021 G CA 1.079 46.187 45.100 0.012 0.000 0.774 1021 G HN 0.462 nan 8.290 nan 0.000 0.562 1022 K N -0.234 120.173 120.400 0.012 0.000 2.057 1022 K HA -0.027 4.296 4.320 0.006 0.000 0.207 1022 K C 2.742 179.358 176.600 0.028 0.000 1.049 1022 K CA 0.947 57.243 56.287 0.015 0.000 0.931 1022 K CB -0.118 32.387 32.500 0.008 0.000 0.714 1022 K HN 0.028 nan 8.250 nan 0.000 0.440 1023 R N 0.534 121.048 120.500 0.024 0.000 2.189 1023 R HA -0.047 4.296 4.340 0.006 0.000 0.223 1023 R C 1.966 178.286 176.300 0.035 0.000 1.092 1023 R CA 1.169 57.285 56.100 0.026 0.000 0.989 1023 R CB -0.344 29.967 30.300 0.018 0.000 0.876 1023 R HN 0.238 nan 8.270 nan 0.000 0.457 1024 A N 0.792 123.636 122.820 0.041 0.000 1.832 1024 A HA -0.142 4.182 4.320 0.006 0.000 0.214 1024 A C 1.578 179.219 177.584 0.094 0.000 1.204 1024 A CA 1.588 53.658 52.037 0.055 0.000 0.606 1024 A CB -0.649 18.384 19.000 0.054 0.000 0.849 1024 A HN 0.168 nan 8.150 nan 0.000 0.445 1025 D N 0.245 120.718 120.400 0.120 0.000 2.157 1025 D HA -0.220 4.423 4.640 0.006 0.000 0.191 1025 D C 2.181 178.620 176.300 0.232 0.000 1.004 1025 D CA 1.963 56.096 54.000 0.222 0.000 0.854 1025 D CB -0.544 40.313 40.800 0.095 0.000 0.936 1025 D HN 0.428 nan 8.370 nan 0.000 0.446 1026 A N 0.656 123.549 122.820 0.121 0.000 1.845 1026 A HA -0.037 4.287 4.320 0.006 0.000 0.215 1026 A C 2.478 180.095 177.584 0.055 0.000 1.195 1026 A CA 2.382 54.471 52.037 0.085 0.000 0.616 1026 A CB -1.296 17.735 19.000 0.051 0.000 0.832 1026 A HN 0.310 nan 8.150 nan 0.000 0.443 1027 G N -1.635 107.189 108.800 0.039 0.000 2.581 1027 G HA2 -0.222 3.741 3.960 0.006 0.000 0.223 1027 G HA3 -0.222 3.741 3.960 0.006 0.000 0.223 1027 G C 1.429 176.322 174.900 -0.011 0.000 1.094 1027 G CA 1.775 46.883 45.100 0.014 0.000 0.736 1027 G HN 0.468 nan 8.290 nan 0.000 0.588 1028 T N 0.186 114.731 114.554 -0.015 0.000 3.051 1028 T HA 0.353 4.706 4.350 0.006 0.000 0.255 1028 T C 2.654 177.240 174.700 -0.189 0.000 1.085 1028 T CA 0.837 62.859 62.100 -0.130 0.000 1.109 1028 T CB -0.027 68.713 68.868 -0.213 0.000 0.921 1028 T HN 0.356 nan 8.240 nan 0.000 0.488 1029 A N 0.567 123.351 122.820 -0.060 0.000 2.014 1029 A HA 0.030 4.353 4.320 0.006 0.000 0.218 1029 A C 2.504 180.070 177.584 -0.029 0.000 1.163 1029 A CA 1.385 53.406 52.037 -0.027 0.000 0.652 1029 A CB -0.574 18.468 19.000 0.069 0.000 0.808 1029 A HN 0.392 nan 8.150 nan 0.000 0.449 1030 S N -0.324 115.362 115.700 -0.022 0.000 2.368 1030 S HA -0.024 4.450 4.470 0.006 0.000 0.225 1030 S C 2.253 176.832 174.600 -0.034 0.000 1.030 1030 S CA 1.197 59.385 58.200 -0.019 0.000 0.999 1030 S CB -0.283 62.910 63.200 -0.011 0.000 0.844 1030 S HN 0.768 nan 8.310 nan 0.000 0.459 1031 A N 1.041 123.829 122.820 -0.053 0.000 1.930 1031 A HA 0.164 4.488 4.320 0.006 0.000 0.215 1031 A C 2.011 179.553 177.584 -0.070 0.000 1.176 1031 A CA 0.693 52.694 52.037 -0.059 0.000 0.632 1031 A CB -0.572 18.387 19.000 -0.069 0.000 0.819 1031 A HN 0.438 nan 8.150 nan 0.000 0.445 1032 L N -0.844 120.319 121.223 -0.100 0.000 2.187 1032 L HA -0.221 4.122 4.340 0.006 0.000 0.213 1032 L C 2.904 179.743 176.870 -0.052 0.000 1.100 1032 L CA 1.205 55.988 54.840 -0.094 0.000 0.765 1032 L CB -0.459 41.521 42.059 -0.132 0.000 0.904 1032 L HN 0.515 nan 8.230 nan 0.000 0.437 1033 A N -0.549 122.248 122.820 -0.039 0.000 1.887 1033 A HA 0.073 4.397 4.320 0.006 0.000 0.212 1033 A C 2.503 180.075 177.584 -0.020 0.000 1.198 1033 A CA 0.963 52.986 52.037 -0.022 0.000 0.628 1033 A CB -0.468 18.524 19.000 -0.013 0.000 0.847 1033 A HN 0.326 nan 8.150 nan 0.000 0.449 1034 A N 0.775 123.581 122.820 -0.022 0.000 1.948 1034 A HA -0.160 4.163 4.320 0.006 0.000 0.220 1034 A C 2.465 180.037 177.584 -0.020 0.000 1.177 1034 A CA 2.493 54.519 52.037 -0.019 0.000 0.636 1034 A CB -1.016 17.973 19.000 -0.019 0.000 0.815 1034 A HN 1.052 nan 8.150 nan 0.000 0.449 1035 S N -1.331 114.353 115.700 -0.026 0.000 2.447 1035 S HA -0.107 4.366 4.470 0.006 0.000 0.233 1035 S C 1.341 175.928 174.600 -0.021 0.000 1.006 1035 S CA 1.172 59.356 58.200 -0.026 0.000 0.957 1035 S CB -0.166 63.013 63.200 -0.035 0.000 0.773 1035 S HN 0.516 nan 8.310 nan 0.000 0.507 1036 Q N 0.713 120.501 119.800 -0.019 0.000 2.222 1036 Q HA 0.425 4.768 4.340 0.006 0.000 0.206 1036 Q C -0.538 175.455 176.000 -0.012 0.000 0.877 1036 Q CA 0.024 55.818 55.803 -0.015 0.000 0.958 1036 Q CB 0.119 28.849 28.738 -0.013 0.000 1.075 1036 Q HN 0.579 nan 8.270 nan 0.000 0.483 1037 L N 2.694 123.910 121.223 -0.012 0.000 2.268 1037 L HA 0.290 4.634 4.340 0.006 0.000 0.289 1037 L C -1.948 174.916 176.870 -0.010 0.000 1.064 1037 L CA -1.694 53.141 54.840 -0.010 0.000 0.824 1037 L CB 0.516 42.570 42.059 -0.009 0.000 1.202 1037 L HN -0.148 nan 8.230 nan 0.000 0.433 1038 P HA -0.084 nan 4.420 nan 0.000 0.268 1038 P C -0.833 176.461 177.300 -0.010 0.000 1.189 1038 P CA 0.182 63.276 63.100 -0.010 0.000 0.771 1038 P CB 0.456 32.151 31.700 -0.009 0.000 0.822 1039 Q N 1.452 121.246 119.800 -0.012 0.000 2.297 1039 Q HA 0.636 4.980 4.340 0.006 0.000 0.268 1039 Q C -0.819 175.173 176.000 -0.012 0.000 1.045 1039 Q CA -1.095 54.701 55.803 -0.012 0.000 0.861 1039 Q CB 1.538 30.268 28.738 -0.014 0.000 1.344 1039 Q HN 0.518 nan 8.270 nan 0.000 0.452 1040 A N 0.912 123.725 122.820 -0.011 0.000 2.425 1040 A HA 0.289 4.612 4.320 0.006 0.000 0.242 1040 A C 0.632 178.206 177.584 -0.016 0.000 1.077 1040 A CA 0.563 52.593 52.037 -0.012 0.000 0.781 1040 A CB 0.252 19.246 19.000 -0.010 0.000 1.020 1040 A HN 0.938 nan 8.150 nan 0.000 0.494 1041 T N -1.579 112.965 114.554 -0.017 0.000 2.966 1041 T HA 0.351 4.705 4.350 0.006 0.000 0.254 1041 T C 0.349 175.036 174.700 -0.021 0.000 0.961 1041 T CA 0.044 62.131 62.100 -0.021 0.000 0.915 1041 T CB -0.175 68.681 68.868 -0.020 0.000 1.186 1041 T HN 0.445 nan 8.240 nan 0.000 0.505 1042 M N 2.588 122.178 119.600 -0.017 0.000 2.268 1042 M HA 0.468 4.952 4.480 0.006 0.000 0.344 1042 M C -2.865 173.426 176.300 -0.015 0.000 1.106 1042 M CA -2.317 52.974 55.300 -0.016 0.000 1.010 1042 M CB 1.808 34.400 32.600 -0.012 0.000 1.649 1042 M HN -0.199 nan 8.290 nan 0.000 0.443 1043 P HA 0.178 nan 4.420 nan 0.000 0.269 1043 P C 0.652 177.946 177.300 -0.010 0.000 1.263 1043 P CA 0.676 63.766 63.100 -0.017 0.000 0.813 1043 P CB 0.325 32.014 31.700 -0.019 0.000 0.868 1044 G N 2.414 111.209 108.800 -0.008 0.000 2.211 1044 G HA2 -0.176 3.787 3.960 0.006 0.000 0.201 1044 G HA3 -0.176 3.787 3.960 0.006 0.000 0.201 1044 G C 0.164 175.062 174.900 -0.003 0.000 0.997 1044 G CA -0.480 44.618 45.100 -0.004 0.000 0.652 1044 G HN 0.453 nan 8.290 nan 0.000 0.500 1045 K N 0.651 121.047 120.400 -0.005 0.000 2.090 1045 K HA 0.708 5.031 4.320 0.006 0.000 0.249 1045 K C -0.265 176.333 176.600 -0.004 0.000 0.995 1045 K CA -0.226 56.058 56.287 -0.005 0.000 0.914 1045 K CB 1.379 33.875 32.500 -0.006 0.000 1.057 1045 K HN 0.119 nan 8.250 nan 0.000 0.462 1046 S N 0.962 116.660 115.700 -0.003 0.000 2.566 1046 S HA 0.549 5.022 4.470 0.006 0.000 0.298 1046 S C -0.964 173.634 174.600 -0.003 0.000 1.083 1046 S CA -0.782 57.416 58.200 -0.002 0.000 0.978 1046 S CB 1.480 64.679 63.200 -0.001 0.000 1.073 1046 S HN 0.545 nan 8.310 nan 0.000 0.491 1047 M N 2.618 122.216 119.600 -0.003 0.000 2.572 1047 M HA 0.699 5.183 4.480 0.006 0.000 0.299 1047 M C -1.881 174.417 176.300 -0.003 0.000 1.205 1047 M CA -0.853 54.445 55.300 -0.004 0.000 0.876 1047 M CB 1.732 34.329 32.600 -0.005 0.000 1.728 1047 M HN 0.508 nan 8.290 nan 0.000 0.458 1048 V N 1.009 120.921 119.914 -0.003 0.000 2.443 1048 V HA 1.007 5.131 4.120 0.006 0.000 0.293 1048 V C -0.847 175.245 176.094 -0.003 0.000 1.021 1048 V CA -0.467 61.831 62.300 -0.002 0.000 0.848 1048 V CB 0.608 32.430 31.823 -0.001 0.000 0.998 1048 V HN 0.953 nan 8.190 nan 0.000 0.424 1049 A N 5.724 128.542 122.820 -0.003 0.000 2.386 1049 A HA 1.006 5.330 4.320 0.006 0.000 0.308 1049 A C -0.978 176.604 177.584 -0.003 0.000 1.128 1049 A CA -0.896 51.139 52.037 -0.004 0.000 0.789 1049 A CB 1.995 20.992 19.000 -0.005 0.000 1.325 1049 A HN 1.060 nan 8.150 nan 0.000 0.437 1050 I N -0.058 120.510 120.570 -0.003 0.000 2.722 1050 I HA 0.726 4.899 4.170 0.006 0.000 0.295 1050 I C -0.615 175.501 176.117 -0.003 0.000 1.161 1050 I CA -0.260 61.039 61.300 -0.002 0.000 1.032 1050 I CB 1.797 39.797 38.000 -0.001 0.000 1.244 1050 I HN 1.031 nan 8.210 nan 0.000 0.421 1051 A N 4.374 127.192 122.820 -0.003 0.000 2.539 1051 A HA 0.912 5.235 4.320 0.006 0.000 0.296 1051 A C -0.628 176.956 177.584 -0.001 0.000 1.073 1051 A CA -0.227 51.808 52.037 -0.003 0.000 0.700 1051 A CB 1.769 20.765 19.000 -0.006 0.000 1.296 1051 A HN 0.840 nan 8.150 nan 0.000 0.405 1052 G N -0.314 108.486 108.800 0.001 0.000 2.735 1052 G HA2 0.826 4.789 3.960 0.006 0.000 0.301 1052 G HA3 0.826 4.789 3.960 0.006 0.000 0.301 1052 G C -0.354 174.550 174.900 0.007 0.000 1.279 1052 G CA -0.010 45.093 45.100 0.005 0.000 1.019 1052 G HN 2.080 nan 8.290 nan 0.000 0.497 1053 S N -1.945 113.763 115.700 0.015 0.000 2.565 1053 S HA 0.699 5.172 4.470 0.006 0.000 0.274 1053 S C -1.179 173.448 174.600 0.046 0.000 1.144 1053 S CA -0.606 57.608 58.200 0.023 0.000 0.849 1053 S CB 1.598 64.803 63.200 0.008 0.000 1.103 1053 S HN 0.939 nan 8.310 nan 0.000 0.455 1054 S N 0.682 116.423 115.700 0.068 0.000 2.526 1054 S HA 0.816 5.290 4.470 0.006 0.000 0.293 1054 S C -2.182 172.531 174.600 0.189 0.000 1.092 1054 S CA -0.443 57.813 58.200 0.094 0.000 0.980 1054 S CB 1.222 64.458 63.200 0.060 0.000 1.048 1054 S HN 0.961 nan 8.310 nan 0.000 0.483 1055 Y N 3.565 123.865 120.300 -0.001 0.000 2.264 1055 Y HA 0.238 4.793 4.550 0.007 0.000 0.321 1055 Y C -0.654 175.245 175.900 -0.001 0.000 1.199 1055 Y CA -0.599 57.500 58.100 -0.001 0.000 1.175 1055 Y CB 0.632 39.092 38.460 -0.001 0.000 1.213 1055 Y HN 0.712 nan 8.280 nan 0.000 0.414 1056 Q N 3.874 123.478 119.800 -0.328 0.000 2.439 1056 Q HA -0.199 4.144 4.340 0.006 0.000 0.325 1056 Q C 1.019 176.932 176.000 -0.145 0.000 1.372 1056 Q CA 1.729 57.343 55.803 -0.315 0.000 0.909 1056 Q CB -1.735 26.681 28.738 -0.535 0.000 1.167 1056 Q HN 1.684 nan 8.270 nan 0.000 0.418 1057 G N -0.637 108.121 108.800 -0.070 0.000 2.160 1057 G HA2 -0.290 3.674 3.960 0.006 0.000 0.244 1057 G HA3 -0.290 3.674 3.960 0.006 0.000 0.244 1057 G C -0.117 174.782 174.900 -0.003 0.000 1.022 1057 G CA 0.653 45.734 45.100 -0.030 0.000 0.741 1057 G HN 0.378 nan 8.290 nan 0.000 0.508 1058 Q N -0.461 119.355 119.800 0.026 0.000 2.397 1058 Q HA 0.633 4.977 4.340 0.006 0.000 0.275 1058 Q C -0.371 175.671 176.000 0.070 0.000 1.090 1058 Q CA -0.560 55.276 55.803 0.055 0.000 0.809 1058 Q CB 1.160 29.950 28.738 0.087 0.000 1.362 1058 Q HN 0.452 nan 8.270 nan 0.000 0.431 1059 N N 0.053 118.783 118.700 0.050 0.000 2.342 1059 N HA 0.699 5.442 4.740 0.006 0.000 0.293 1059 N C -0.890 174.641 175.510 0.035 0.000 1.026 1059 N CA -0.739 52.337 53.050 0.042 0.000 0.857 1059 N CB 1.772 40.276 38.487 0.028 0.000 1.256 1059 N HN 0.584 nan 8.380 nan 0.000 0.484 1060 G N 0.943 109.761 108.800 0.030 0.000 2.400 1060 G HA2 0.606 4.569 3.960 0.006 0.000 0.301 1060 G HA3 0.606 4.569 3.960 0.006 0.000 0.301 1060 G C -1.182 173.724 174.900 0.010 0.000 1.154 1060 G CA -0.158 44.952 45.100 0.016 0.000 0.852 1060 G HN 0.364 nan 8.290 nan 0.000 0.511 1061 L N 1.219 122.445 121.223 0.006 0.000 2.438 1061 L HA 0.786 5.129 4.340 0.006 0.000 0.270 1061 L C -0.159 176.711 176.870 0.000 0.000 0.972 1061 L CA -0.376 54.466 54.840 0.003 0.000 0.831 1061 L CB 1.891 43.953 42.059 0.005 0.000 1.273 1061 L HN 0.826 nan 8.230 nan 0.000 0.405 1062 A N 5.315 128.134 122.820 -0.002 0.000 2.454 1062 A HA 0.912 5.236 4.320 0.006 0.000 0.302 1062 A C -1.348 176.234 177.584 -0.003 0.000 1.079 1062 A CA -0.463 51.572 52.037 -0.003 0.000 0.731 1062 A CB 1.373 20.369 19.000 -0.007 0.000 1.299 1062 A HN 0.594 nan 8.150 nan 0.000 0.413 1063 I N 1.140 121.709 120.570 -0.002 0.000 2.499 1063 I HA 0.605 4.779 4.170 0.006 0.000 0.288 1063 I C 0.434 176.550 176.117 -0.002 0.000 1.048 1063 I CA -0.337 60.961 61.300 -0.002 0.000 1.062 1063 I CB 2.495 40.495 38.000 -0.001 0.000 1.238 1063 I HN 0.817 nan 8.210 nan 0.000 0.426 1064 G N 4.510 113.308 108.800 -0.003 0.000 2.605 1064 G HA2 0.795 4.759 3.960 0.006 0.000 0.296 1064 G HA3 0.795 4.759 3.960 0.006 0.000 0.296 1064 G C -1.306 173.593 174.900 -0.002 0.000 1.304 1064 G CA -0.663 44.435 45.100 -0.003 0.000 0.941 1064 G HN 0.549 nan 8.290 nan 0.000 0.475 1065 V N -1.669 118.245 119.914 -0.001 0.000 2.925 1065 V HA 0.961 5.084 4.120 0.006 0.000 0.311 1065 V C -0.282 175.812 176.094 -0.001 0.000 1.104 1065 V CA -0.406 61.893 62.300 -0.001 0.000 0.954 1065 V CB 1.334 33.157 31.823 0.000 0.000 1.022 1065 V HN 1.499 nan 8.190 nan 0.000 0.427 1066 S N 1.403 117.103 115.700 -0.001 0.000 2.651 1066 S HA 1.085 5.559 4.470 0.006 0.000 0.279 1066 S C -0.342 174.258 174.600 -0.001 0.000 1.148 1066 S CA -0.366 57.834 58.200 -0.001 0.000 0.837 1066 S CB 2.063 65.262 63.200 -0.003 0.000 1.138 1066 S HN 2.247 nan 8.310 nan 0.000 0.478 1067 R N 0.267 120.767 120.500 0.000 0.000 2.560 1067 R HA 0.680 5.023 4.340 0.006 0.000 0.267 1067 R C -1.448 174.852 176.300 -0.000 0.000 1.150 1067 R CA -0.699 55.401 56.100 0.000 0.000 0.997 1067 R CB -0.180 30.122 30.300 0.003 0.000 1.250 1067 R HN 0.845 nan 8.270 nan 0.000 0.433 1068 I N 2.317 122.884 120.570 -0.005 0.000 2.488 1068 I HA 0.457 4.630 4.170 0.006 0.000 0.299 1068 I C 1.416 177.530 176.117 -0.005 0.000 0.984 1068 I CA -0.775 60.520 61.300 -0.008 0.000 1.250 1068 I CB 2.013 40.002 38.000 -0.018 0.000 1.389 1068 I HN 0.913 nan 8.210 nan 0.000 0.488 1069 S N 2.326 118.024 115.700 -0.003 0.000 2.612 1069 S HA 0.029 4.502 4.470 0.006 0.000 0.253 1069 S C 0.610 175.209 174.600 -0.002 0.000 1.346 1069 S CA -0.272 57.930 58.200 0.004 0.000 0.976 1069 S CB 0.728 63.936 63.200 0.013 0.000 0.949 1069 S HN 0.659 nan 8.310 nan 0.000 0.584 1070 D N 1.229 121.631 120.400 0.003 0.000 2.097 1070 D HA -0.119 4.524 4.640 0.006 0.000 0.195 1070 D C 1.531 177.830 176.300 -0.003 0.000 0.989 1070 D CA 1.667 55.668 54.000 0.001 0.000 0.827 1070 D CB -0.288 40.515 40.800 0.005 0.000 0.966 1070 D HN 0.768 nan 8.370 nan 0.000 0.456 1071 N N -0.291 118.409 118.700 -0.001 0.000 2.362 1071 N HA 0.045 4.789 4.740 0.006 0.000 0.211 1071 N C 1.184 176.680 175.510 -0.023 0.000 1.170 1071 N CA 0.887 53.933 53.050 -0.006 0.000 0.828 1071 N CB 0.044 38.533 38.487 0.004 0.000 1.034 1071 N HN 0.173 nan 8.380 nan 0.000 0.475 1072 G N 0.831 109.615 108.800 -0.027 0.000 2.216 1072 G HA2 -0.425 3.539 3.960 0.006 0.000 0.269 1072 G HA3 -0.425 3.539 3.960 0.006 0.000 0.269 1072 G C 0.911 175.763 174.900 -0.081 0.000 0.981 1072 G CA 1.029 46.103 45.100 -0.044 0.000 0.658 1072 G HN 0.560 nan 8.290 nan 0.000 0.539 1073 K N -0.862 119.476 120.400 -0.102 0.000 2.314 1073 K HA 0.413 4.737 4.320 0.006 0.000 0.198 1073 K C 0.672 177.108 176.600 -0.272 0.000 1.045 1073 K CA 0.739 56.887 56.287 -0.232 0.000 0.988 1073 K CB 0.285 32.638 32.500 -0.245 0.000 0.783 1073 K HN 0.256 nan 8.250 nan 0.000 0.484 1074 V N 1.874 121.733 119.914 -0.091 0.000 2.604 1074 V HA 0.422 4.545 4.120 0.006 0.000 0.305 1074 V C -0.490 175.605 176.094 0.002 0.000 1.043 1074 V CA -0.850 61.450 62.300 0.000 0.000 0.888 1074 V CB 1.849 33.730 31.823 0.096 0.000 0.995 1074 V HN 0.050 nan 8.190 nan 0.000 0.429 1075 I N 5.522 126.101 120.570 0.015 0.000 2.689 1075 I HA 0.645 4.819 4.170 0.006 0.000 0.299 1075 I C -0.779 175.351 176.117 0.022 0.000 1.059 1075 I CA -0.788 60.517 61.300 0.008 0.000 1.055 1075 I CB 2.210 40.205 38.000 -0.008 0.000 1.243 1075 I HN 0.593 nan 8.210 nan 0.000 0.425 1076 I N 2.635 123.214 120.570 0.015 0.000 2.722 1076 I HA 0.678 4.851 4.170 0.006 0.000 0.295 1076 I C -1.449 174.673 176.117 0.009 0.000 1.161 1076 I CA -0.789 60.521 61.300 0.017 0.000 1.032 1076 I CB 2.511 40.523 38.000 0.020 0.000 1.244 1076 I HN 0.703 nan 8.210 nan 0.000 0.421 1077 R N 4.750 125.255 120.500 0.008 0.000 2.574 1077 R HA 0.802 5.145 4.340 0.006 0.000 0.288 1077 R C -2.148 174.154 176.300 0.004 0.000 1.004 1077 R CA -0.864 55.238 56.100 0.004 0.000 0.895 1077 R CB 2.010 32.310 30.300 -0.000 0.000 1.191 1077 R HN 0.542 nan 8.270 nan 0.000 0.444 1078 L N 1.137 122.362 121.223 0.002 0.000 2.279 1078 L HA 0.751 5.095 4.340 0.006 0.000 0.262 1078 L C -0.031 176.839 176.870 -0.000 0.000 1.019 1078 L CA -0.449 54.392 54.840 0.002 0.000 0.823 1078 L CB 2.002 44.063 42.059 0.003 0.000 1.358 1078 L HN 1.050 nan 8.230 nan 0.000 0.432 1079 S N -1.290 114.410 115.700 -0.000 0.000 2.587 1079 S HA 0.917 5.390 4.470 0.006 0.000 0.269 1079 S C -0.931 173.668 174.600 -0.002 0.000 1.154 1079 S CA -0.246 57.953 58.200 -0.002 0.000 0.824 1079 S CB 1.551 64.749 63.200 -0.004 0.000 1.118 1079 S HN 0.994 nan 8.310 nan 0.000 0.462 1080 G N 0.596 109.395 108.800 -0.002 0.000 2.682 1080 G HA2 0.720 4.683 3.960 0.006 0.000 0.300 1080 G HA3 0.720 4.683 3.960 0.006 0.000 0.300 1080 G C -0.900 173.999 174.900 -0.002 0.000 1.391 1080 G CA -0.356 44.743 45.100 -0.001 0.000 0.990 1080 G HN 1.393 nan 8.290 nan 0.000 0.501 1081 T N -1.629 112.924 114.554 -0.002 0.000 2.916 1081 T HA 0.788 5.141 4.350 0.006 0.000 0.298 1081 T C -0.547 174.154 174.700 0.001 0.000 1.031 1081 T CA -0.773 61.325 62.100 -0.002 0.000 0.993 1081 T CB 2.297 71.162 68.868 -0.005 0.000 1.045 1081 T HN 0.721 nan 8.240 nan 0.000 0.454 1082 T N 1.374 115.929 114.554 0.002 0.000 2.778 1082 T HA 0.811 5.165 4.350 0.006 0.000 0.293 1082 T C -1.549 173.156 174.700 0.007 0.000 1.144 1082 T CA -0.528 61.575 62.100 0.005 0.000 1.010 1082 T CB 1.574 70.445 68.868 0.005 0.000 1.325 1082 T HN 1.125 nan 8.240 nan 0.000 0.515 1083 N N -1.196 117.510 118.700 0.010 0.000 3.364 1083 N HA 0.248 4.992 4.740 0.006 0.000 0.294 1083 N C 0.387 175.906 175.510 0.015 0.000 1.562 1083 N CA -0.096 52.963 53.050 0.015 0.000 0.862 1083 N CB 0.100 38.599 38.487 0.020 0.000 1.691 1083 N HN 0.398 nan 8.380 nan 0.000 0.572 1084 S N -1.543 114.169 115.700 0.019 0.000 2.603 1084 S HA -0.048 4.425 4.470 0.006 0.000 0.229 1084 S C 0.280 174.889 174.600 0.015 0.000 0.972 1084 S CA 0.491 58.701 58.200 0.017 0.000 0.935 1084 S CB -0.552 62.660 63.200 0.019 0.000 0.769 1084 S HN 0.565 nan 8.310 nan 0.000 0.536 1085 Q N 0.095 119.904 119.800 0.015 0.000 2.189 1085 Q HA 0.298 4.641 4.340 0.006 0.000 0.223 1085 Q C 1.151 177.157 176.000 0.011 0.000 0.828 1085 Q CA 0.403 56.214 55.803 0.013 0.000 0.967 1085 Q CB 0.647 29.394 28.738 0.016 0.000 1.139 1085 Q HN 0.656 nan 8.270 nan 0.000 0.497 1086 G N 2.385 111.191 108.800 0.010 0.000 2.166 1086 G HA2 -0.243 3.720 3.960 0.006 0.000 0.260 1086 G HA3 -0.243 3.720 3.960 0.006 0.000 0.260 1086 G C -0.023 174.881 174.900 0.007 0.000 0.986 1086 G CA 0.265 45.370 45.100 0.008 0.000 0.683 1086 G HN 0.071 nan 8.290 nan 0.000 0.527 1087 K N 1.363 121.768 120.400 0.009 0.000 2.276 1087 K HA 0.522 4.846 4.320 0.006 0.000 0.283 1087 K C 0.721 177.325 176.600 0.006 0.000 1.044 1087 K CA 0.391 56.682 56.287 0.007 0.000 0.944 1087 K CB 1.212 33.717 32.500 0.009 0.000 1.012 1087 K HN 0.574 nan 8.250 nan 0.000 0.472 1088 T N -1.399 113.157 114.554 0.004 0.000 2.918 1088 T HA 0.787 5.140 4.350 0.006 0.000 0.286 1088 T C 0.202 174.904 174.700 0.002 0.000 1.026 1088 T CA -0.843 61.259 62.100 0.003 0.000 1.031 1088 T CB 1.911 70.781 68.868 0.003 0.000 1.046 1088 T HN 0.536 nan 8.240 nan 0.000 0.479 1089 G N 0.256 109.056 108.800 0.001 0.000 2.696 1089 G HA2 0.604 4.567 3.960 0.006 0.000 0.295 1089 G HA3 0.604 4.567 3.960 0.006 0.000 0.295 1089 G C -1.881 173.018 174.900 -0.001 0.000 1.398 1089 G CA -0.700 44.400 45.100 -0.000 0.000 0.920 1089 G HN 0.878 nan 8.290 nan 0.000 0.492 1090 V N 0.407 120.321 119.914 -0.001 0.000 2.577 1090 V HA 0.826 4.949 4.120 0.006 0.000 0.303 1090 V C 0.096 176.190 176.094 -0.000 0.000 1.042 1090 V CA -0.239 62.060 62.300 -0.000 0.000 0.872 1090 V CB 1.339 33.162 31.823 0.001 0.000 0.998 1090 V HN 1.351 nan 8.190 nan 0.000 0.423 1091 A N 3.987 126.806 122.820 -0.001 0.000 2.430 1091 A HA 1.081 5.404 4.320 0.006 0.000 0.300 1091 A C -0.573 177.012 177.584 0.001 0.000 1.124 1091 A CA -0.233 51.803 52.037 -0.000 0.000 0.766 1091 A CB 2.151 21.150 19.000 -0.003 0.000 1.328 1091 A HN 1.901 nan 8.150 nan 0.000 0.424 1092 A N -0.123 122.699 122.820 0.003 0.000 2.530 1092 A HA 0.699 5.022 4.320 0.006 0.000 0.297 1092 A C -0.264 177.325 177.584 0.008 0.000 1.059 1092 A CA 0.228 52.269 52.037 0.005 0.000 0.782 1092 A CB 0.693 19.697 19.000 0.006 0.000 1.301 1092 A HN 2.201 nan 8.150 nan 0.000 0.394 1093 G N -0.583 108.223 108.800 0.010 0.000 2.685 1093 G HA2 0.838 4.801 3.960 0.006 0.000 0.298 1093 G HA3 0.838 4.801 3.960 0.006 0.000 0.298 1093 G C -1.223 173.690 174.900 0.021 0.000 1.277 1093 G CA -0.420 44.689 45.100 0.015 0.000 0.986 1093 G HN 1.950 nan 8.290 nan 0.000 0.487 1094 V N -0.717 119.216 119.914 0.030 0.000 2.932 1094 V HA 0.905 5.028 4.120 0.006 0.000 0.307 1094 V C -0.118 176.013 176.094 0.062 0.000 1.147 1094 V CA 0.300 62.627 62.300 0.045 0.000 0.951 1094 V CB 1.867 33.720 31.823 0.050 0.000 1.031 1094 V HN 1.455 nan 8.190 nan 0.000 0.426 1095 G N 3.801 112.646 108.800 0.075 0.000 2.574 1095 G HA2 0.681 4.644 3.960 0.006 0.000 0.299 1095 G HA3 0.681 4.644 3.960 0.006 0.000 0.299 1095 G C -2.317 172.685 174.900 0.170 0.000 1.298 1095 G CA -0.707 44.453 45.100 0.099 0.000 0.952 1095 G HN 1.133 nan 8.290 nan 0.000 0.477 1096 Y N 0.843 121.184 120.300 0.068 0.000 2.354 1096 Y HA 0.512 5.064 4.550 0.003 0.000 0.330 1096 Y C -0.258 175.725 175.900 0.138 0.000 1.011 1096 Y CA -0.881 57.287 58.100 0.113 0.000 1.099 1096 Y CB 1.708 40.259 38.460 0.152 0.000 1.179 1096 Y HN 0.699 nan 8.280 nan 0.000 0.442 1097 Q N 4.925 124.554 119.800 -0.285 0.000 2.306 1097 Q HA 0.676 5.019 4.340 0.006 0.000 0.265 1097 Q C -1.376 174.551 176.000 -0.122 0.000 1.022 1097 Q CA -0.814 54.864 55.803 -0.208 0.000 0.853 1097 Q CB 2.470 31.078 28.738 -0.216 0.000 1.327 1097 Q HN 0.696 nan 8.270 nan 0.000 0.449 1098 W N 0.000 121.260 121.300 -0.067 0.000 2.388 1098 W HA 0.000 4.661 4.660 0.002 0.000 0.303 1098 W CA 0.000 57.334 57.345 -0.019 0.000 1.226 1098 W CB 0.000 29.525 29.460 0.108 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535