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 2r0l_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS NSGIHWVRQA PGKGLEWVGW DATA SEQUENCE IPTGGATDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARFWWRSF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.550 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 2 V N 5.627 125.415 119.914 -0.211 0.000 2.529 2 V HA 0.287 4.399 4.120 -0.015 0.000 0.292 2 V C 0.313 176.242 176.094 -0.275 0.000 1.028 2 V CA 0.813 62.905 62.300 -0.347 0.000 1.074 2 V CB 0.547 31.738 31.823 -1.052 0.000 0.958 2 V HN 0.701 nan 8.190 nan 0.000 0.481 3 Q N 5.075 124.837 119.800 -0.063 0.000 2.482 3 Q HA 0.696 5.027 4.340 -0.015 0.000 0.286 3 Q C -2.162 173.892 176.000 0.090 0.000 1.007 3 Q CA -1.140 54.678 55.803 0.025 0.000 0.801 3 Q CB 2.464 31.220 28.738 0.030 0.000 1.455 3 Q HN 0.370 nan 8.270 nan 0.000 0.398 4 L N 1.430 122.722 121.223 0.115 0.000 2.386 4 L HA 0.676 5.008 4.340 -0.015 0.000 0.271 4 L C -0.944 175.971 176.870 0.074 0.000 0.993 4 L CA -0.924 53.971 54.840 0.091 0.000 0.819 4 L CB 2.129 44.262 42.059 0.123 0.000 1.294 4 L HN 0.660 nan 8.230 nan 0.000 0.414 5 V N 2.148 122.081 119.914 0.032 0.000 2.482 5 V HA 0.389 4.500 4.120 -0.015 0.000 0.295 5 V C -0.310 175.806 176.094 0.037 0.000 1.026 5 V CA -0.853 61.474 62.300 0.044 0.000 0.856 5 V CB 1.972 33.811 31.823 0.028 0.000 1.001 5 V HN 0.691 nan 8.190 nan 0.000 0.424 6 E N 2.613 122.857 120.200 0.073 0.000 2.313 6 E HA 0.747 5.088 4.350 -0.015 0.000 0.272 6 E C 0.037 176.696 176.600 0.097 0.000 1.038 6 E CA -0.194 56.274 56.400 0.113 0.000 0.863 6 E CB 1.593 31.402 29.700 0.183 0.000 1.060 6 E HN 0.875 nan 8.360 nan 0.000 0.402 7 S N -0.132 115.634 115.700 0.110 0.000 2.625 7 S HA 0.755 5.216 4.470 -0.015 0.000 0.271 7 S C 0.605 175.237 174.600 0.053 0.000 1.161 7 S CA -0.405 57.834 58.200 0.065 0.000 0.820 7 S CB 1.612 64.840 63.200 0.048 0.000 1.137 7 S HN 0.930 nan 8.310 nan 0.000 0.470 8 G N -0.235 108.572 108.800 0.012 0.000 2.238 8 G HA2 0.019 3.971 3.960 -0.015 0.000 0.217 8 G HA3 0.019 3.971 3.960 -0.015 0.000 0.217 8 G C 0.727 175.592 174.900 -0.059 0.000 0.996 8 G CA 0.088 45.174 45.100 -0.023 0.000 0.632 8 G HN 1.703 nan 8.290 nan 0.000 0.503 9 G N 0.353 109.124 108.800 -0.049 0.000 2.391 9 G HA2 0.619 4.570 3.960 -0.015 0.000 0.234 9 G HA3 0.619 4.570 3.960 -0.015 0.000 0.234 9 G C 0.626 175.490 174.900 -0.059 0.000 1.284 9 G CA 1.267 46.330 45.100 -0.062 0.000 0.873 9 G HN 1.716 nan 8.290 nan 0.000 0.549 10 G N 0.083 108.846 108.800 -0.061 0.000 2.321 10 G HA2 0.492 4.443 3.960 -0.015 0.000 0.296 10 G HA3 0.492 4.443 3.960 -0.015 0.000 0.296 10 G C -1.507 173.375 174.900 -0.029 0.000 1.287 10 G CA -0.790 44.280 45.100 -0.049 0.000 0.846 10 G HN 1.119 nan 8.290 nan 0.000 0.508 11 L N 0.614 121.834 121.223 -0.006 0.000 2.319 11 L HA 0.737 5.069 4.340 -0.015 0.000 0.280 11 L C -0.313 176.581 176.870 0.039 0.000 1.099 11 L CA -0.247 54.618 54.840 0.043 0.000 0.828 11 L CB 1.030 43.149 42.059 0.100 0.000 1.150 11 L HN 0.490 nan 8.230 nan 0.000 0.442 12 V N 4.501 124.444 119.914 0.048 0.000 2.888 12 V HA 0.387 4.498 4.120 -0.015 0.000 0.309 12 V C -0.459 175.667 176.094 0.052 0.000 1.114 12 V CA -0.940 61.379 62.300 0.030 0.000 0.940 12 V CB 1.856 33.674 31.823 -0.009 0.000 1.021 12 V HN 0.752 nan 8.190 nan 0.000 0.426 13 Q N 2.956 122.782 119.800 0.043 0.000 2.373 13 Q HA 0.274 4.605 4.340 -0.015 0.000 0.255 13 Q C -2.412 173.611 176.000 0.038 0.000 0.980 13 Q CA -1.625 54.205 55.803 0.045 0.000 0.882 13 Q CB 0.486 29.242 28.738 0.031 0.000 1.249 13 Q HN 0.412 nan 8.270 nan 0.000 0.438 14 P HA -0.145 nan 4.420 nan 0.000 0.261 14 P C 0.583 177.901 177.300 0.029 0.000 1.165 14 P CA 1.487 64.612 63.100 0.041 0.000 0.759 14 P CB 0.156 31.879 31.700 0.038 0.000 0.772 15 G N 1.848 110.667 108.800 0.031 0.000 2.205 15 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.261 15 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.261 15 G C 0.669 175.576 174.900 0.011 0.000 0.980 15 G CA -0.055 45.059 45.100 0.022 0.000 0.632 15 G HN 0.887 nan 8.290 nan 0.000 0.533 16 G N -0.576 108.228 108.800 0.008 0.000 2.535 16 G HA2 0.598 4.550 3.960 -0.015 0.000 0.282 16 G HA3 0.598 4.550 3.960 -0.015 0.000 0.282 16 G C -0.028 174.854 174.900 -0.029 0.000 1.350 16 G CA 0.692 45.787 45.100 -0.009 0.000 1.039 16 G HN 0.928 nan 8.290 nan 0.000 0.509 17 S N -1.461 114.207 115.700 -0.052 0.000 2.570 17 S HA 0.694 5.155 4.470 -0.015 0.000 0.286 17 S C -1.380 173.149 174.600 -0.117 0.000 1.099 17 S CA -0.359 57.786 58.200 -0.091 0.000 0.913 17 S CB 1.837 64.987 63.200 -0.085 0.000 1.085 17 S HN 0.591 nan 8.310 nan 0.000 0.480 18 L N 2.135 123.250 121.223 -0.180 0.000 2.545 18 L HA 0.596 4.927 4.340 -0.015 0.000 0.258 18 L C -1.086 175.626 176.870 -0.264 0.000 0.942 18 L CA -0.323 54.398 54.840 -0.199 0.000 0.855 18 L CB 1.966 43.898 42.059 -0.211 0.000 1.374 18 L HN 0.739 nan 8.230 nan 0.000 0.411 19 R N 4.641 125.015 120.500 -0.210 0.000 2.437 19 R HA 0.784 5.115 4.340 -0.015 0.000 0.310 19 R C -1.728 174.475 176.300 -0.162 0.000 0.955 19 R CA -0.602 55.372 56.100 -0.210 0.000 0.851 19 R CB 1.064 31.272 30.300 -0.153 0.000 1.161 19 R HN 0.734 nan 8.270 nan 0.000 0.446 20 L N 2.592 123.682 121.223 -0.222 0.000 2.334 20 L HA 0.502 4.833 4.340 -0.015 0.000 0.275 20 L C -0.146 176.804 176.870 0.133 0.000 1.036 20 L CA -0.843 53.924 54.840 -0.122 0.000 0.807 20 L CB 2.059 43.909 42.059 -0.347 0.000 1.231 20 L HN 0.667 nan 8.230 nan 0.000 0.438 21 S N 0.390 116.233 115.700 0.239 0.000 2.568 21 S HA 0.507 4.969 4.470 -0.015 0.000 0.302 21 S C -0.985 173.758 174.600 0.238 0.000 1.082 21 S CA -0.587 57.750 58.200 0.229 0.000 1.009 21 S CB 1.996 65.303 63.200 0.179 0.000 1.069 21 S HN 0.720 nan 8.310 nan 0.000 0.500 22 c N 2.895 121.508 118.600 0.021 0.000 2.478 22 c HA 0.790 5.351 4.570 -0.015 0.000 0.334 22 c C -0.142 173.839 174.090 -0.182 0.000 1.106 22 c CA -0.469 55.794 56.329 -0.110 0.000 1.363 22 c CB -1.157 41.114 42.510 -0.398 0.000 1.941 22 c HN 0.948 nan 8.230 nan 0.000 0.436 23 A N 4.680 127.427 122.820 -0.121 0.000 2.274 23 A HA 0.843 5.154 4.320 -0.015 0.000 0.309 23 A C 0.247 177.751 177.584 -0.133 0.000 1.226 23 A CA 0.147 52.104 52.037 -0.134 0.000 0.853 23 A CB 0.747 19.699 19.000 -0.081 0.000 1.146 23 A HN 1.807 nan 8.150 nan 0.000 0.518 24 A N 1.877 124.571 122.820 -0.211 0.000 2.306 24 A HA 0.816 5.127 4.320 -0.015 0.000 0.330 24 A C 0.218 177.643 177.584 -0.265 0.000 1.146 24 A CA -0.038 51.829 52.037 -0.283 0.000 0.827 24 A CB 0.990 19.604 19.000 -0.643 0.000 1.178 24 A HN 1.748 nan 8.150 nan 0.000 0.490 25 S N 0.158 115.743 115.700 -0.191 0.000 2.541 25 S HA 0.603 5.065 4.470 -0.015 0.000 0.280 25 S C 0.587 175.150 174.600 -0.061 0.000 1.112 25 S CA 0.694 58.817 58.200 -0.129 0.000 0.925 25 S CB 1.168 64.329 63.200 -0.064 0.000 1.067 25 S HN 2.668 nan 8.310 nan 0.000 0.479 26 G N 1.986 110.757 108.800 -0.049 0.000 2.179 26 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.260 26 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.260 26 G C -0.108 174.882 174.900 0.151 0.000 0.977 26 G CA 0.829 45.947 45.100 0.029 0.000 0.641 26 G HN 1.881 nan 8.290 nan 0.000 0.533 27 F N -1.105 118.796 119.950 -0.082 0.000 2.741 27 F HA 0.767 5.285 4.527 -0.015 0.000 0.313 27 F C -0.326 175.453 175.800 -0.034 0.000 1.153 27 F CA -0.859 57.113 58.000 -0.048 0.000 0.931 27 F CB 0.810 39.784 39.000 -0.045 0.000 1.335 27 F HN 0.510 nan 8.300 nan 0.000 0.460 28 T N -0.184 114.295 114.554 -0.125 0.000 2.771 28 T HA 0.500 4.841 4.350 -0.015 0.000 0.281 28 T C 0.773 175.386 174.700 -0.146 0.000 0.982 28 T CA -0.545 61.417 62.100 -0.229 0.000 0.978 28 T CB 1.196 70.021 68.868 -0.070 0.000 0.930 28 T HN 0.739 nan 8.240 nan 0.000 0.447 29 I N 2.433 122.837 120.570 -0.275 0.000 2.361 29 I HA -0.210 3.952 4.170 -0.015 0.000 0.251 29 I C 2.838 178.953 176.117 -0.003 0.000 1.133 29 I CA 1.590 62.843 61.300 -0.079 0.000 1.413 29 I CB -0.295 37.615 38.000 -0.149 0.000 1.073 29 I HN 0.885 nan 8.210 nan 0.000 0.424 30 S N 0.783 116.462 115.700 -0.035 0.000 2.419 30 S HA -0.148 4.314 4.470 -0.015 0.000 0.233 30 S C 1.678 176.297 174.600 0.032 0.000 1.016 30 S CA 1.312 59.505 58.200 -0.012 0.000 0.974 30 S CB -0.324 62.863 63.200 -0.022 0.000 0.786 30 S HN 0.438 nan 8.310 nan 0.000 0.492 31 N N 1.204 119.946 118.700 0.070 0.000 2.432 31 N HA 0.125 4.857 4.740 -0.015 0.000 0.174 31 N C 1.771 177.377 175.510 0.159 0.000 1.037 31 N CA 1.271 54.383 53.050 0.104 0.000 0.892 31 N CB 0.033 38.584 38.487 0.107 0.000 1.049 31 N HN 0.707 nan 8.380 nan 0.000 0.442 32 S N -0.893 114.939 115.700 0.221 0.000 2.506 32 S HA 0.396 4.858 4.470 -0.015 0.000 0.219 32 S C 1.073 175.862 174.600 0.315 0.000 1.031 32 S CA 0.334 58.701 58.200 0.278 0.000 0.911 32 S CB 0.486 63.895 63.200 0.348 0.000 0.812 32 S HN 0.402 nan 8.310 nan 0.000 0.497 33 G N 0.904 109.845 108.800 0.236 0.000 2.860 33 G HA2 0.018 3.969 3.960 -0.015 0.000 0.553 33 G HA3 0.018 3.969 3.960 -0.015 0.000 0.553 33 G C -0.970 174.086 174.900 0.259 0.000 1.439 33 G CA -0.145 45.059 45.100 0.174 0.000 0.879 33 G HN 0.968 nan 8.290 nan 0.000 0.545 34 I N -0.072 120.576 120.570 0.129 0.000 3.004 34 I HA 0.700 4.861 4.170 -0.015 0.000 0.305 34 I C -0.347 175.824 176.117 0.091 0.000 1.312 34 I CA -0.864 60.542 61.300 0.178 0.000 0.992 34 I CB 2.229 40.240 38.000 0.018 0.000 1.282 34 I HN 0.809 nan 8.210 nan 0.000 0.449 35 H N 2.913 122.075 119.070 0.154 0.000 2.797 35 H HA 0.374 4.921 4.556 -0.015 0.000 0.372 35 H C -1.721 173.512 175.328 -0.158 0.000 1.168 35 H CA -0.446 55.719 56.048 0.196 0.000 1.163 35 H CB 1.695 31.736 29.762 0.466 0.000 1.778 35 H HN 0.505 nan 8.280 nan 0.000 0.551 36 W N 1.234 122.580 121.300 0.076 0.000 2.529 36 W HA 0.500 5.151 4.660 -0.015 0.000 0.321 36 W C -0.744 175.747 176.519 -0.047 0.000 1.047 36 W CA -0.485 56.882 57.345 0.037 0.000 1.216 36 W CB 1.640 31.139 29.460 0.064 0.000 1.357 36 W HN 0.127 nan 8.180 nan 0.000 0.489 37 V N 4.040 124.122 119.914 0.280 0.000 2.760 37 V HA 0.601 4.712 4.120 -0.015 0.000 0.309 37 V C -0.306 175.964 176.094 0.292 0.000 1.077 37 V CA -1.334 61.097 62.300 0.218 0.000 0.910 37 V CB 1.887 33.788 31.823 0.131 0.000 1.008 37 V HN 0.596 nan 8.190 nan 0.000 0.424 38 R N 3.090 123.656 120.500 0.110 0.000 2.854 38 R HA 0.828 5.159 4.340 -0.015 0.000 0.271 38 R C -1.079 175.230 176.300 0.015 0.000 0.996 38 R CA -0.924 55.095 56.100 -0.135 0.000 0.961 38 R CB 2.393 32.250 30.300 -0.739 0.000 1.182 38 R HN 0.642 nan 8.270 nan 0.000 0.479 39 Q N 1.843 121.640 119.800 -0.004 0.000 2.337 39 Q HA 0.436 4.767 4.340 -0.015 0.000 0.260 39 Q C -1.253 174.760 176.000 0.022 0.000 0.982 39 Q CA -0.529 55.318 55.803 0.072 0.000 0.734 39 Q CB 2.077 30.935 28.738 0.200 0.000 1.272 39 Q HN 0.849 nan 8.270 nan 0.000 0.461 40 A N 4.917 127.751 122.820 0.023 0.000 2.483 40 A HA 0.403 4.714 4.320 -0.015 0.000 0.238 40 A C -2.182 175.433 177.584 0.052 0.000 1.070 40 A CA -0.969 51.091 52.037 0.038 0.000 0.770 40 A CB -0.232 18.796 19.000 0.046 0.000 1.008 40 A HN 0.597 nan 8.150 nan 0.000 0.497 41 P HA 0.134 nan 4.420 nan 0.000 0.258 41 P C 0.950 178.287 177.300 0.062 0.000 1.187 41 P CA 1.706 64.844 63.100 0.063 0.000 0.767 41 P CB 0.321 32.067 31.700 0.075 0.000 0.770 42 G N 2.198 111.032 108.800 0.057 0.000 2.205 42 G HA2 -0.233 3.719 3.960 -0.015 0.000 0.261 42 G HA3 -0.233 3.719 3.960 -0.015 0.000 0.261 42 G C 0.331 175.259 174.900 0.046 0.000 0.980 42 G CA 0.430 45.560 45.100 0.051 0.000 0.632 42 G HN 0.655 nan 8.290 nan 0.000 0.533 43 K N 0.375 120.804 120.400 0.048 0.000 2.359 43 K HA 0.780 5.092 4.320 -0.015 0.000 0.261 43 K C 1.032 177.659 176.600 0.046 0.000 1.050 43 K CA -0.110 56.204 56.287 0.045 0.000 1.053 43 K CB -0.086 32.441 32.500 0.046 0.000 1.492 43 K HN 0.558 nan 8.250 nan 0.000 0.640 44 G N 0.176 109.005 108.800 0.048 0.000 2.531 44 G HA2 0.518 4.469 3.960 -0.015 0.000 0.281 44 G HA3 0.518 4.469 3.960 -0.015 0.000 0.281 44 G C -0.739 174.202 174.900 0.069 0.000 1.382 44 G CA -0.954 44.176 45.100 0.050 0.000 1.045 44 G HN 0.259 nan 8.290 nan 0.000 0.533 45 L N -0.073 121.199 121.223 0.082 0.000 2.309 45 L HA 0.495 4.826 4.340 -0.015 0.000 0.282 45 L C 0.068 177.024 176.870 0.143 0.000 1.036 45 L CA -0.350 54.563 54.840 0.122 0.000 0.806 45 L CB 1.831 43.967 42.059 0.128 0.000 1.220 45 L HN 0.536 nan 8.230 nan 0.000 0.429 46 E N 2.465 122.757 120.200 0.154 0.000 2.241 46 E HA 0.127 4.468 4.350 -0.015 0.000 0.263 46 E C -1.559 175.178 176.600 0.228 0.000 0.882 46 E CA -0.820 55.685 56.400 0.174 0.000 0.769 46 E CB 1.266 31.035 29.700 0.115 0.000 1.185 46 E HN 0.509 nan 8.360 nan 0.000 0.415 47 W N 5.506 126.861 121.300 0.091 0.000 2.264 47 W HA 0.106 4.757 4.660 -0.015 0.000 0.331 47 W C -0.172 176.445 176.519 0.164 0.000 1.364 47 W CA 0.115 57.528 57.345 0.112 0.000 1.253 47 W CB 0.899 30.424 29.460 0.109 0.000 1.215 47 W HN 0.397 nan 8.180 nan 0.000 0.561 48 V N 5.342 125.000 119.914 -0.427 0.000 2.690 48 V HA 0.500 4.612 4.120 -0.015 0.000 0.240 48 V C 1.068 176.731 176.094 -0.718 0.000 1.078 48 V CA 1.107 63.218 62.300 -0.315 0.000 1.102 48 V CB -0.309 31.565 31.823 0.085 0.000 0.800 48 V HN 0.829 nan 8.190 nan 0.000 0.479 49 G N -1.862 106.281 108.800 -1.096 0.000 2.428 49 G HA2 0.415 4.366 3.960 -0.015 0.000 0.304 49 G HA3 0.415 4.366 3.960 -0.015 0.000 0.304 49 G C -2.684 172.044 174.900 -0.286 0.000 1.303 49 G CA -0.117 44.416 45.100 -0.945 0.000 0.825 49 G HN 0.198 nan 8.290 nan 0.000 0.484 50 W N -0.152 120.967 121.300 -0.302 0.000 3.296 50 W HA 0.790 5.441 4.660 -0.015 0.000 0.314 50 W C -1.529 174.880 176.519 -0.184 0.000 1.238 50 W CA -0.858 56.367 57.345 -0.200 0.000 1.193 50 W CB 1.262 30.655 29.460 -0.110 0.000 1.383 50 W HN 0.722 nan 8.180 nan 0.000 0.545 51 I N 4.732 124.822 120.570 -0.801 0.000 3.660 51 I HA 0.693 4.854 4.170 -0.015 0.000 0.287 51 I C -2.380 173.061 176.117 -1.126 0.000 1.142 51 I CA -2.361 58.390 61.300 -0.914 0.000 1.121 51 I CB 2.773 40.556 38.000 -0.361 0.000 1.373 51 I HN 0.396 nan 8.210 nan 0.000 0.473 52 P HA 0.174 nan 4.420 nan 0.000 0.531 52 P C 0.660 177.922 177.300 -0.064 0.000 0.913 52 P CA 0.426 63.460 63.100 -0.109 0.000 2.472 52 P CB 0.875 32.530 31.700 -0.074 0.000 1.147 53 T N -0.537 113.992 114.554 -0.040 0.000 2.833 53 T HA -0.057 4.284 4.350 -0.015 0.000 0.269 53 T C 1.780 176.474 174.700 -0.010 0.000 1.054 53 T CA 1.987 64.079 62.100 -0.015 0.000 1.135 53 T CB -1.005 67.865 68.868 0.003 0.000 0.869 53 T HN 0.144 nan 8.240 nan 0.000 0.466 54 G N -0.057 108.733 108.800 -0.017 0.000 2.777 54 G HA2 0.378 4.329 3.960 -0.015 0.000 0.211 54 G HA3 0.378 4.329 3.960 -0.015 0.000 0.211 54 G C 1.142 176.032 174.900 -0.016 0.000 1.149 54 G CA 0.301 45.400 45.100 -0.002 0.000 0.785 54 G HN 0.752 nan 8.290 nan 0.000 0.536 55 G N -0.876 107.896 108.800 -0.047 0.000 2.176 55 G HA2 0.126 4.077 3.960 -0.015 0.000 0.252 55 G HA3 0.126 4.077 3.960 -0.015 0.000 0.252 55 G C 0.340 175.203 174.900 -0.062 0.000 1.024 55 G CA 0.332 45.404 45.100 -0.046 0.000 0.755 55 G HN 1.347 nan 8.290 nan 0.000 0.507 56 A N -0.011 122.726 122.820 -0.137 0.000 2.305 56 A HA 0.953 5.264 4.320 -0.015 0.000 0.322 56 A C 0.521 177.892 177.584 -0.355 0.000 1.187 56 A CA 0.724 52.670 52.037 -0.152 0.000 0.825 56 A CB 1.131 20.082 19.000 -0.081 0.000 1.164 56 A HN 1.730 nan 8.150 nan 0.000 0.498 57 T N -0.897 113.574 114.554 -0.137 0.000 2.887 57 T HA 0.772 5.113 4.350 -0.015 0.000 0.292 57 T C -1.231 173.549 174.700 0.133 0.000 1.087 57 T CA -0.630 61.363 62.100 -0.178 0.000 1.009 57 T CB 2.063 70.847 68.868 -0.140 0.000 1.203 57 T HN 0.567 nan 8.240 nan 0.000 0.518 58 D N -1.220 119.221 120.400 0.069 0.000 2.599 58 D HA 0.607 5.239 4.640 -0.015 0.000 0.252 58 D C -2.000 174.203 176.300 -0.162 0.000 1.232 58 D CA -0.367 53.782 54.000 0.248 0.000 0.819 58 D CB 1.828 42.977 40.800 0.582 0.000 1.401 58 D HN 0.671 nan 8.370 nan 0.000 0.429 59 Y N -0.410 120.073 120.300 0.304 0.000 2.552 59 Y HA 0.618 5.159 4.550 -0.015 0.000 0.337 59 Y C 0.166 176.179 175.900 0.189 0.000 1.094 59 Y CA -1.215 56.928 58.100 0.070 0.000 1.028 59 Y CB 1.952 40.444 38.460 0.054 0.000 1.321 59 Y HN 0.433 nan 8.280 nan 0.000 0.456 60 A N 1.191 124.128 122.820 0.194 0.000 2.462 60 A HA 0.151 4.462 4.320 -0.015 0.000 0.243 60 A C 0.706 178.391 177.584 0.169 0.000 1.076 60 A CA -0.146 52.060 52.037 0.281 0.000 0.773 60 A CB 0.109 19.222 19.000 0.190 0.000 1.010 60 A HN 0.884 nan 8.150 nan 0.000 0.493 61 D N 1.381 121.876 120.400 0.157 0.000 2.190 61 D HA -0.169 4.462 4.640 -0.015 0.000 0.200 61 D C 2.236 178.545 176.300 0.015 0.000 0.992 61 D CA 2.115 56.165 54.000 0.083 0.000 0.854 61 D CB -0.111 40.736 40.800 0.077 0.000 0.936 61 D HN 0.692 nan 8.370 nan 0.000 0.462 62 S N -0.369 115.331 115.700 -0.000 0.000 2.481 62 S HA -0.074 4.387 4.470 -0.015 0.000 0.231 62 S C 1.845 176.334 174.600 -0.186 0.000 0.996 62 S CA 0.929 59.091 58.200 -0.063 0.000 0.942 62 S CB -0.096 63.081 63.200 -0.039 0.000 0.768 62 S HN 0.228 nan 8.310 nan 0.000 0.520 63 V N -3.057 116.711 119.914 -0.243 0.000 3.605 63 V HA 0.415 4.526 4.120 -0.015 0.000 0.284 63 V C 0.394 176.295 176.094 -0.322 0.000 1.386 63 V CA -0.653 61.337 62.300 -0.517 0.000 1.053 63 V CB -0.644 30.705 31.823 -0.790 0.000 0.857 63 V HN 0.148 nan 8.190 nan 0.000 0.436 64 K N 1.798 122.094 120.400 -0.174 0.000 2.484 64 K HA 0.336 4.647 4.320 -0.015 0.000 0.280 64 K C 1.343 177.846 176.600 -0.161 0.000 1.013 64 K CA 1.147 57.333 56.287 -0.168 0.000 1.029 64 K CB 0.359 32.823 32.500 -0.060 0.000 0.902 64 K HN 0.763 nan 8.250 nan 0.000 0.481 65 G N 2.921 111.603 108.800 -0.197 0.000 2.184 65 G HA2 -0.322 3.630 3.960 -0.015 0.000 0.264 65 G HA3 -0.322 3.630 3.960 -0.015 0.000 0.264 65 G C 0.763 175.617 174.900 -0.078 0.000 0.975 65 G CA 0.632 45.658 45.100 -0.123 0.000 0.642 65 G HN 0.727 nan 8.290 nan 0.000 0.536 66 R N -1.779 118.685 120.500 -0.061 0.000 2.320 66 R HA 0.348 4.680 4.340 -0.015 0.000 0.193 66 R C 0.125 176.596 176.300 0.284 0.000 0.885 66 R CA 0.089 56.241 56.100 0.086 0.000 1.085 66 R CB 0.415 30.769 30.300 0.090 0.000 1.253 66 R HN 0.231 nan 8.270 nan 0.000 0.636 67 F N 1.418 121.271 119.950 -0.162 0.000 2.422 67 F HA 0.429 4.947 4.527 -0.015 0.000 0.333 67 F C 0.209 175.904 175.800 -0.176 0.000 1.095 67 F CA -0.866 57.052 58.000 -0.137 0.000 1.038 67 F CB 1.884 40.846 39.000 -0.064 0.000 1.156 67 F HN -0.257 nan 8.300 nan 0.000 0.483 68 T N 4.440 119.041 114.554 0.077 0.000 2.881 68 T HA 0.526 4.868 4.350 -0.015 0.000 0.290 68 T C -0.765 174.032 174.700 0.160 0.000 1.000 68 T CA -0.466 61.709 62.100 0.125 0.000 0.978 68 T CB 1.877 70.762 68.868 0.027 0.000 0.997 68 T HN 0.518 nan 8.240 nan 0.000 0.443 69 I N 3.217 123.964 120.570 0.295 0.000 2.412 69 I HA 0.685 4.847 4.170 -0.015 0.000 0.296 69 I C -0.126 176.073 176.117 0.137 0.000 0.987 69 I CA -0.157 61.238 61.300 0.159 0.000 1.180 69 I CB 0.998 39.068 38.000 0.117 0.000 1.340 69 I HN 0.821 nan 8.210 nan 0.000 0.455 70 S N 5.898 121.696 115.700 0.163 0.000 2.697 70 S HA 0.972 5.433 4.470 -0.015 0.000 0.289 70 S C -0.810 173.911 174.600 0.202 0.000 1.149 70 S CA -0.671 57.619 58.200 0.150 0.000 0.850 70 S CB 1.884 65.164 63.200 0.133 0.000 1.151 70 S HN 0.919 nan 8.310 nan 0.000 0.491 71 A N 0.170 123.078 122.820 0.147 0.000 2.527 71 A HA 0.783 5.094 4.320 -0.015 0.000 0.293 71 A C -1.792 175.883 177.584 0.151 0.000 1.117 71 A CA -0.535 51.569 52.037 0.112 0.000 0.723 71 A CB 1.720 20.714 19.000 -0.010 0.000 1.313 71 A HN 0.799 nan 8.150 nan 0.000 0.411 72 D N 1.001 121.480 120.400 0.132 0.000 2.440 72 D HA 0.311 4.943 4.640 -0.015 0.000 0.252 72 D C 1.205 177.518 176.300 0.021 0.000 1.180 72 D CA 0.413 54.483 54.000 0.118 0.000 0.894 72 D CB 1.345 42.285 40.800 0.233 0.000 1.111 72 D HN 0.546 nan 8.370 nan 0.000 0.544 73 T N -0.226 114.329 114.554 0.001 0.000 2.995 73 T HA -0.148 4.194 4.350 -0.015 0.000 0.269 73 T C 1.795 176.479 174.700 -0.026 0.000 1.091 73 T CA 1.328 63.412 62.100 -0.027 0.000 1.128 73 T CB -0.086 68.768 68.868 -0.023 0.000 0.891 73 T HN 0.245 nan 8.240 nan 0.000 0.492 74 S N 1.799 117.494 115.700 -0.008 0.000 2.402 74 S HA 0.008 4.470 4.470 -0.015 0.000 0.229 74 S C 1.891 176.481 174.600 -0.016 0.000 1.021 74 S CA 0.468 58.662 58.200 -0.010 0.000 0.974 74 S CB -0.386 62.815 63.200 0.001 0.000 0.800 74 S HN 0.609 nan 8.310 nan 0.000 0.484 75 K N 0.784 121.178 120.400 -0.010 0.000 2.374 75 K HA 0.224 4.536 4.320 -0.015 0.000 0.196 75 K C 0.158 176.717 176.600 -0.069 0.000 1.023 75 K CA 0.164 56.439 56.287 -0.020 0.000 1.103 75 K CB -0.082 32.431 32.500 0.022 0.000 0.848 75 K HN 0.348 nan 8.250 nan 0.000 0.528 76 N N 1.913 120.559 118.700 -0.091 0.000 2.705 76 N HA -0.145 4.586 4.740 -0.015 0.000 0.255 76 N C -1.729 173.663 175.510 -0.196 0.000 1.008 76 N CA 0.965 53.921 53.050 -0.157 0.000 0.742 76 N CB -1.082 37.290 38.487 -0.192 0.000 0.906 76 N HN 0.072 nan 8.380 nan 0.000 0.541 77 T N -0.239 114.201 114.554 -0.189 0.000 2.912 77 T HA 0.816 5.157 4.350 -0.015 0.000 0.299 77 T C -0.364 174.083 174.700 -0.423 0.000 1.052 77 T CA 0.022 61.939 62.100 -0.305 0.000 0.996 77 T CB 1.795 70.477 68.868 -0.309 0.000 1.070 77 T HN 0.448 nan 8.240 nan 0.000 0.465 78 A N 2.189 124.743 122.820 -0.442 0.000 2.322 78 A HA 0.935 5.246 4.320 -0.015 0.000 0.327 78 A C -1.724 175.625 177.584 -0.392 0.000 1.134 78 A CA -0.663 51.190 52.037 -0.307 0.000 0.831 78 A CB 0.868 19.826 19.000 -0.071 0.000 1.288 78 A HN 0.789 nan 8.150 nan 0.000 0.472 79 Y N -0.666 119.804 120.300 0.283 0.000 2.512 79 Y HA 0.592 5.133 4.550 -0.015 0.000 0.348 79 Y C -0.605 175.302 175.900 0.013 0.000 0.990 79 Y CA -0.899 57.314 58.100 0.189 0.000 1.033 79 Y CB 2.097 40.578 38.460 0.034 0.000 1.259 79 Y HN 0.507 nan 8.280 nan 0.000 0.461 80 L N 3.129 124.204 121.223 -0.246 0.000 2.318 80 L HA 0.514 4.846 4.340 -0.015 0.000 0.277 80 L C -0.786 175.799 176.870 -0.476 0.000 1.008 80 L CA -0.751 53.694 54.840 -0.659 0.000 0.846 80 L CB 1.065 42.194 42.059 -1.549 0.000 1.220 80 L HN 0.707 nan 8.230 nan 0.000 0.423 81 Q N 4.312 123.925 119.800 -0.312 0.000 2.235 81 Q HA 0.825 5.156 4.340 -0.015 0.000 0.250 81 Q C -1.761 173.979 176.000 -0.434 0.000 0.909 81 Q CA 0.055 55.679 55.803 -0.298 0.000 0.910 81 Q CB 1.155 29.795 28.738 -0.163 0.000 1.223 81 Q HN 0.734 nan 8.270 nan 0.000 0.432 82 L N 3.065 124.339 121.223 0.085 0.000 2.703 82 L HA 0.510 4.841 4.340 -0.015 0.000 0.257 82 L C -0.940 175.987 176.870 0.095 0.000 0.923 82 L CA -0.629 54.281 54.840 0.117 0.000 0.936 82 L CB 2.175 44.272 42.059 0.064 0.000 1.482 82 L HN 0.672 nan 8.230 nan 0.000 0.432 83 R N 0.689 121.257 120.500 0.113 0.000 2.902 83 R HA 0.712 5.043 4.340 -0.015 0.000 0.258 83 R C 0.792 177.149 176.300 0.096 0.000 1.071 83 R CA -0.240 55.910 56.100 0.085 0.000 1.024 83 R CB 1.482 31.822 30.300 0.066 0.000 1.184 83 R HN 0.727 nan 8.270 nan 0.000 0.492 84 A N 1.268 124.136 122.820 0.080 0.000 1.903 84 A HA -0.248 4.063 4.320 -0.015 0.000 0.219 84 A C 1.481 179.122 177.584 0.095 0.000 1.191 84 A CA 1.962 54.050 52.037 0.086 0.000 0.638 84 A CB -0.546 18.496 19.000 0.070 0.000 0.823 84 A HN 0.820 nan 8.150 nan 0.000 0.451 85 E N 0.582 120.831 120.200 0.083 0.000 2.409 85 E HA -0.083 4.259 4.350 -0.015 0.000 0.198 85 E C 0.822 177.486 176.600 0.107 0.000 1.024 85 E CA 0.940 57.388 56.400 0.080 0.000 0.861 85 E CB -0.162 29.572 29.700 0.056 0.000 0.788 85 E HN 0.570 nan 8.360 nan 0.000 0.521 86 D N 0.425 120.915 120.400 0.149 0.000 2.363 86 D HA -0.030 4.601 4.640 -0.015 0.000 0.220 86 D C -0.018 176.447 176.300 0.276 0.000 0.994 86 D CA 0.500 54.650 54.000 0.249 0.000 0.890 86 D CB -0.077 40.922 40.800 0.332 0.000 0.906 86 D HN 0.043 nan 8.370 nan 0.000 0.530 87 T N 1.553 116.220 114.554 0.188 0.000 2.793 87 T HA 0.386 4.728 4.350 -0.015 0.000 0.289 87 T C 0.190 174.982 174.700 0.155 0.000 0.956 87 T CA 0.111 62.315 62.100 0.173 0.000 1.177 87 T CB 0.522 69.470 68.868 0.133 0.000 0.897 87 T HN 0.141 nan 8.240 nan 0.000 0.533 88 A N 3.345 126.279 122.820 0.191 0.000 2.544 88 A HA 0.591 4.902 4.320 -0.015 0.000 0.291 88 A C -0.998 176.644 177.584 0.097 0.000 1.055 88 A CA -0.801 51.277 52.037 0.068 0.000 0.651 88 A CB 0.870 19.793 19.000 -0.127 0.000 1.296 88 A HN 0.530 nan 8.150 nan 0.000 0.431 89 V N 1.397 121.297 119.914 -0.024 0.000 2.461 89 V HA 0.350 4.461 4.120 -0.015 0.000 0.275 89 V C -1.004 174.960 176.094 -0.216 0.000 1.047 89 V CA 0.189 62.434 62.300 -0.092 0.000 0.955 89 V CB 0.248 31.954 31.823 -0.194 0.000 0.988 89 V HN 0.633 nan 8.190 nan 0.000 0.471 90 Y N 4.764 124.976 120.300 -0.147 0.000 2.328 90 Y HA 0.568 5.109 4.550 -0.015 0.000 0.337 90 Y C -0.200 175.697 175.900 -0.006 0.000 1.008 90 Y CA -0.552 57.572 58.100 0.039 0.000 1.129 90 Y CB 1.070 39.620 38.460 0.150 0.000 1.185 90 Y HN 0.530 nan 8.280 nan 0.000 0.476 91 Y N 1.779 122.330 120.300 0.418 0.000 2.446 91 Y HA 0.540 5.081 4.550 -0.015 0.000 0.338 91 Y C 0.281 176.251 175.900 0.117 0.000 1.055 91 Y CA -1.388 56.894 58.100 0.304 0.000 1.101 91 Y CB 1.201 39.904 38.460 0.406 0.000 1.221 91 Y HN 0.690 nan 8.280 nan 0.000 0.460 92 c N 0.724 119.292 118.600 -0.053 0.000 2.365 92 c HA 1.021 5.583 4.570 -0.015 0.000 0.349 92 c C -0.105 173.843 174.090 -0.237 0.000 1.191 92 c CA -0.711 55.344 56.329 -0.456 0.000 2.114 92 c CB 0.264 42.171 42.510 -1.005 0.000 2.367 92 c HN 1.049 nan 8.230 nan 0.000 0.530 93 A N 2.475 125.120 122.820 -0.291 0.000 2.589 93 A HA 0.808 5.120 4.320 -0.015 0.000 0.296 93 A C -0.917 176.679 177.584 0.019 0.000 1.062 93 A CA -0.603 51.199 52.037 -0.392 0.000 0.686 93 A CB 1.175 19.406 19.000 -1.283 0.000 1.282 93 A HN 1.066 nan 8.150 nan 0.000 0.404 94 R N 1.391 121.938 120.500 0.079 0.000 2.294 94 R HA 0.535 4.866 4.340 -0.015 0.000 0.319 94 R C -1.497 174.979 176.300 0.293 0.000 0.984 94 R CA -0.486 55.749 56.100 0.225 0.000 0.861 94 R CB 0.637 30.915 30.300 -0.036 0.000 1.104 94 R HN 0.653 nan 8.270 nan 0.000 0.451 95 F N 5.654 125.693 119.950 0.148 0.000 2.438 95 F HA 0.170 4.688 4.527 -0.015 0.000 0.356 95 F C -0.040 175.754 175.800 -0.011 0.000 1.099 95 F CA -0.386 57.472 58.000 -0.237 0.000 1.185 95 F CB 0.634 39.369 39.000 -0.442 0.000 1.115 95 F HN 0.685 nan 8.300 nan 0.000 0.526 96 W N 6.444 127.246 121.300 -0.830 0.000 4.242 96 W HA 0.276 4.927 4.660 -0.015 0.000 0.209 96 W C -0.791 175.375 176.519 -0.589 0.000 2.764 96 W CA -0.104 56.950 57.345 -0.484 0.000 1.990 96 W CB -0.419 28.896 29.460 -0.241 0.000 1.829 96 W HN 0.391 nan 8.180 nan 0.000 0.469 97 W N 3.357 124.044 121.300 -1.022 0.000 2.483 97 W HA 0.407 5.058 4.660 -0.015 0.000 0.291 97 W C 0.180 176.270 176.519 -0.715 0.000 0.997 97 W CA -0.727 55.947 57.345 -1.119 0.000 1.591 97 W CB 0.302 28.715 29.460 -1.744 0.000 1.434 97 W HN 0.106 nan 8.180 nan 0.000 0.420 98 R N 2.662 122.853 120.500 -0.516 0.000 3.405 98 R HA -0.236 4.095 4.340 -0.015 0.000 0.258 98 R C -0.619 175.616 176.300 -0.107 0.000 1.030 98 R CA 1.387 57.382 56.100 -0.175 0.000 0.691 98 R CB -2.054 28.293 30.300 0.078 0.000 1.093 98 R HN 0.426 nan 8.270 nan 0.000 0.448 99 S N -1.938 113.543 115.700 -0.366 0.000 2.622 99 S HA 0.508 4.969 4.470 -0.015 0.000 0.275 99 S C -0.937 173.501 174.600 -0.270 0.000 1.112 99 S CA -1.237 56.909 58.200 -0.090 0.000 0.837 99 S CB 0.876 64.158 63.200 0.137 0.000 1.082 99 S HN 0.125 nan 8.310 nan 0.000 0.456 100 F N 2.737 122.801 119.950 0.189 0.000 2.361 100 F HA 0.363 4.881 4.527 -0.014 0.000 0.364 100 F C 1.445 177.338 175.800 0.155 0.000 1.120 100 F CA -0.650 57.414 58.000 0.107 0.000 1.102 100 F CB 1.288 40.252 39.000 -0.060 0.000 1.183 100 F HN 0.844 nan 8.300 nan 0.000 0.476 101 D N 1.884 122.358 120.400 0.123 0.000 2.149 101 D HA -0.112 4.519 4.640 -0.015 0.000 0.206 101 D C -0.106 176.034 176.300 -0.266 0.000 0.967 101 D CA 1.118 55.022 54.000 -0.161 0.000 0.848 101 D CB -0.362 40.107 40.800 -0.552 0.000 0.998 101 D HN 0.306 nan 8.370 nan 0.000 0.474 102 Y N -1.047 119.253 120.300 -0.000 0.000 2.377 102 Y HA 0.459 5.000 4.550 -0.015 0.000 0.339 102 Y C -0.687 175.225 175.900 0.021 0.000 1.011 102 Y CA -0.961 57.166 58.100 0.046 0.000 1.093 102 Y CB 1.421 39.830 38.460 -0.087 0.000 1.201 102 Y HN -0.146 nan 8.280 nan 0.000 0.455 103 W N 0.917 122.315 121.300 0.163 0.000 2.915 103 W HA 0.650 5.302 4.660 -0.014 0.000 0.337 103 W C 0.231 176.839 176.519 0.149 0.000 1.102 103 W CA -1.286 56.121 57.345 0.103 0.000 1.224 103 W CB 1.538 30.974 29.460 -0.040 0.000 1.416 103 W HN 0.707 nan 8.180 nan 0.000 0.503 104 G N 1.486 110.517 108.800 0.386 0.000 2.621 104 G HA2 0.216 4.167 3.960 -0.015 0.000 0.271 104 G HA3 0.216 4.167 3.960 -0.015 0.000 0.271 104 G C 0.801 175.938 174.900 0.396 0.000 1.236 104 G CA -0.280 45.007 45.100 0.311 0.000 0.958 104 G HN 0.517 nan 8.290 nan 0.000 0.512 105 Q N -0.253 119.710 119.800 0.271 0.000 2.291 105 Q HA 0.184 4.516 4.340 -0.015 0.000 0.205 105 Q C 0.908 177.070 176.000 0.269 0.000 0.970 105 Q CA 1.209 57.164 55.803 0.253 0.000 0.876 105 Q CB -0.645 28.179 28.738 0.144 0.000 0.935 105 Q HN 1.940 nan 8.270 nan 0.000 0.455 106 G N -0.121 108.785 108.800 0.177 0.000 2.675 106 G HA2 -0.109 3.842 3.960 -0.015 0.000 0.686 106 G HA3 -0.109 3.842 3.960 -0.015 0.000 0.686 106 G C -1.157 173.707 174.900 -0.060 0.000 1.215 106 G CA -0.174 44.829 45.100 -0.162 0.000 0.777 106 G HN 0.375 nan 8.290 nan 0.000 0.638 107 T N 0.619 115.146 114.554 -0.045 0.000 2.879 107 T HA 0.566 4.907 4.350 -0.015 0.000 0.290 107 T C -0.323 174.400 174.700 0.038 0.000 0.993 107 T CA -0.407 61.705 62.100 0.019 0.000 0.975 107 T CB 1.142 70.049 68.868 0.067 0.000 0.981 107 T HN 1.535 nan 8.240 nan 0.000 0.439 108 L N 6.756 127.987 121.223 0.013 0.000 2.319 108 L HA 0.673 5.005 4.340 -0.015 0.000 0.280 108 L C -0.873 176.020 176.870 0.038 0.000 1.099 108 L CA 0.021 54.882 54.840 0.034 0.000 0.828 108 L CB 0.793 42.847 42.059 -0.007 0.000 1.150 108 L HN 0.443 nan 8.230 nan 0.000 0.442 109 V N 4.483 124.459 119.914 0.105 0.000 2.370 109 V HA 0.474 4.586 4.120 -0.015 0.000 0.283 109 V C 0.062 176.205 176.094 0.082 0.000 1.023 109 V CA -0.453 61.878 62.300 0.052 0.000 0.857 109 V CB 1.533 33.350 31.823 -0.010 0.000 0.985 109 V HN 0.850 nan 8.190 nan 0.000 0.443 110 T N 4.587 119.166 114.554 0.043 0.000 2.791 110 T HA 0.468 4.809 4.350 -0.015 0.000 0.288 110 T C -0.324 174.430 174.700 0.091 0.000 0.999 110 T CA -0.333 61.805 62.100 0.064 0.000 0.952 110 T CB 1.368 70.238 68.868 0.003 0.000 0.938 110 T HN 0.333 nan 8.240 nan 0.000 0.444 111 V N 4.291 124.275 119.914 0.116 0.000 2.311 111 V HA 0.737 4.848 4.120 -0.015 0.000 0.275 111 V C 0.173 176.350 176.094 0.139 0.000 1.022 111 V CA -0.459 61.908 62.300 0.112 0.000 0.830 111 V CB 0.408 32.292 31.823 0.103 0.000 1.012 111 V HN 1.043 nan 8.190 nan 0.000 0.452 112 S N 2.600 118.394 115.700 0.157 0.000 2.611 112 S HA 0.382 4.843 4.470 -0.015 0.000 0.268 112 S C 0.593 175.260 174.600 0.112 0.000 1.156 112 S CA 0.095 58.386 58.200 0.152 0.000 0.817 112 S CB 1.727 65.070 63.200 0.239 0.000 1.122 112 S HN 0.818 nan 8.310 nan 0.000 0.466 113 S N 0.484 116.216 115.700 0.052 0.000 2.558 113 S HA 0.466 4.927 4.470 -0.015 0.000 0.217 113 S C 1.000 175.585 174.600 -0.025 0.000 0.975 113 S CA 0.168 58.377 58.200 0.016 0.000 0.912 113 S CB -0.661 62.537 63.200 -0.003 0.000 0.776 113 S HN 1.386 nan 8.310 nan 0.000 0.526 114 A N 1.613 124.379 122.820 -0.091 0.000 2.406 114 A HA 0.612 4.923 4.320 -0.015 0.000 0.243 114 A C 0.428 177.954 177.584 -0.097 0.000 1.082 114 A CA -0.315 51.555 52.037 -0.278 0.000 0.786 114 A CB 0.203 18.680 19.000 -0.871 0.000 1.029 114 A HN 0.387 nan 8.150 nan 0.000 0.495 115 S N -0.304 115.337 115.700 -0.098 0.000 2.651 115 S HA 0.504 4.966 4.470 -0.015 0.000 0.291 115 S C 0.186 174.911 174.600 0.208 0.000 1.141 115 S CA -0.514 57.725 58.200 0.065 0.000 1.027 115 S CB 1.284 64.500 63.200 0.026 0.000 1.043 115 S HN 0.770 nan 8.310 nan 0.000 0.530 116 T N 3.172 117.870 114.554 0.240 0.000 2.928 116 T HA 0.238 4.579 4.350 -0.015 0.000 0.305 116 T C -0.159 174.685 174.700 0.241 0.000 1.035 116 T CA 0.194 62.471 62.100 0.294 0.000 1.145 116 T CB -0.033 68.959 68.868 0.206 0.000 0.963 116 T HN 0.385 nan 8.240 nan 0.000 0.545 117 K N 1.198 121.778 120.400 0.300 0.000 2.553 117 K HA 0.474 4.785 4.320 -0.015 0.000 0.250 117 K C 0.177 176.887 176.600 0.183 0.000 0.953 117 K CA -0.684 55.725 56.287 0.203 0.000 0.800 117 K CB 2.044 34.633 32.500 0.149 0.000 1.243 117 K HN 0.754 nan 8.250 nan 0.000 0.435 118 G N 3.226 112.110 108.800 0.140 0.000 2.527 118 G HA2 0.284 4.236 3.960 -0.015 0.000 0.248 118 G HA3 0.284 4.236 3.960 -0.015 0.000 0.248 118 G C -2.325 172.567 174.900 -0.013 0.000 1.231 118 G CA -0.775 44.366 45.100 0.070 0.000 0.838 118 G HN 0.287 nan 8.290 nan 0.000 0.570 119 P HA 0.251 nan 4.420 nan 0.000 0.277 119 P C -0.480 176.761 177.300 -0.098 0.000 1.240 119 P CA -0.407 62.663 63.100 -0.049 0.000 0.798 119 P CB 1.427 33.036 31.700 -0.153 0.000 0.979 120 S N 0.485 116.108 115.700 -0.129 0.000 2.480 120 S HA 0.383 4.844 4.470 -0.015 0.000 0.286 120 S C -0.045 174.181 174.600 -0.624 0.000 1.180 120 S CA -0.607 57.373 58.200 -0.367 0.000 1.075 120 S CB 0.726 63.727 63.200 -0.333 0.000 0.996 120 S HN 0.197 nan 8.310 nan 0.000 0.487 121 V N 4.574 124.082 119.914 -0.676 0.000 2.384 121 V HA 0.544 4.655 4.120 -0.015 0.000 0.287 121 V C -1.021 174.702 176.094 -0.619 0.000 1.020 121 V CA -0.557 61.437 62.300 -0.510 0.000 0.850 121 V CB 0.395 32.061 31.823 -0.261 0.000 0.987 121 V HN 0.727 nan 8.190 nan 0.000 0.436 122 F N 5.723 125.693 119.950 0.032 0.000 2.546 122 F HA 0.646 5.164 4.527 -0.015 0.000 0.320 122 F C -2.233 173.601 175.800 0.057 0.000 1.076 122 F CA -2.993 55.031 58.000 0.040 0.000 0.928 122 F CB 1.939 40.963 39.000 0.040 0.000 1.189 122 F HN 0.274 nan 8.300 nan 0.000 0.465 123 P HA 0.222 nan 4.420 nan 0.000 0.280 123 P C -0.876 176.532 177.300 0.180 0.000 1.244 123 P CA -0.114 63.101 63.100 0.192 0.000 0.784 123 P CB 1.173 32.969 31.700 0.160 0.000 0.913 124 L N 2.704 124.036 121.223 0.181 0.000 2.314 124 L HA 0.402 4.733 4.340 -0.015 0.000 0.275 124 L C 0.952 177.890 176.870 0.114 0.000 1.068 124 L CA -0.816 54.107 54.840 0.138 0.000 0.894 124 L CB 0.437 42.582 42.059 0.143 0.000 1.275 124 L HN 0.369 nan 8.230 nan 0.000 0.432 125 A N 5.526 128.400 122.820 0.091 0.000 2.488 125 A HA 0.490 4.801 4.320 -0.015 0.000 0.249 125 A C -1.856 175.756 177.584 0.047 0.000 1.083 125 A CA -0.861 51.220 52.037 0.074 0.000 0.768 125 A CB -0.357 18.682 19.000 0.066 0.000 1.017 125 A HN 0.412 nan 8.150 nan 0.000 0.496 126 P HA 0.454 nan 4.420 nan 0.000 0.277 126 P C -0.169 177.140 177.300 0.014 0.000 1.276 126 P CA -0.187 62.918 63.100 0.009 0.000 0.788 126 P CB 0.956 32.649 31.700 -0.011 0.000 1.114 127 S N -2.007 113.696 115.700 0.005 0.000 2.843 127 S HA 0.240 4.701 4.470 -0.015 0.000 0.275 127 S C -1.542 173.060 174.600 0.002 0.000 0.814 127 S CA -0.610 57.594 58.200 0.007 0.000 0.912 127 S CB -0.803 62.404 63.200 0.012 0.000 1.150 127 S HN 0.608 nan 8.310 nan 0.000 0.502 128 S N 3.528 119.230 115.700 0.003 0.000 2.433 128 S HA 0.450 4.911 4.470 -0.015 0.000 0.310 128 S C 0.930 175.532 174.600 0.003 0.000 1.097 128 S CA -0.645 57.556 58.200 0.001 0.000 1.103 128 S CB 1.627 64.828 63.200 0.000 0.000 0.992 128 S HN 0.880 nan 8.310 nan 0.000 0.469 129 K N 2.367 122.769 120.400 0.003 0.000 2.117 129 K HA -0.263 4.048 4.320 -0.015 0.000 0.215 129 K C 1.917 178.520 176.600 0.004 0.000 1.053 129 K CA 2.269 58.558 56.287 0.003 0.000 0.935 129 K CB -0.277 32.224 32.500 0.002 0.000 0.719 129 K HN 0.626 nan 8.250 nan 0.000 0.460 130 S N -2.232 113.470 115.700 0.004 0.000 2.539 130 S HA 0.087 4.549 4.470 -0.015 0.000 0.226 130 S C 0.868 175.471 174.600 0.005 0.000 1.054 130 S CA 0.454 58.657 58.200 0.004 0.000 0.910 130 S CB 0.321 63.523 63.200 0.003 0.000 0.818 130 S HN 0.484 nan 8.310 nan 0.000 0.490 131 T N -0.100 114.456 114.554 0.005 0.000 2.541 131 T HA 0.698 5.039 4.350 -0.015 0.000 0.222 131 T C -0.255 174.448 174.700 0.005 0.000 0.819 131 T CA 0.427 62.530 62.100 0.005 0.000 1.203 131 T CB 1.020 69.890 68.868 0.004 0.000 1.640 131 T HN 0.477 nan 8.240 nan 0.000 0.507 132 S N -2.158 113.545 115.700 0.004 0.000 3.642 132 S HA 0.855 5.316 4.470 -0.015 0.000 0.312 132 S C 0.909 175.511 174.600 0.003 0.000 1.117 132 S CA 0.287 58.489 58.200 0.005 0.000 1.104 132 S CB 0.851 64.055 63.200 0.007 0.000 1.397 132 S HN 1.784 nan 8.310 nan 0.000 0.756 133 G N 0.014 108.816 108.800 0.003 0.000 2.472 133 G HA2 0.251 4.203 3.960 -0.015 0.000 0.217 133 G HA3 0.251 4.203 3.960 -0.015 0.000 0.217 133 G C 0.547 175.448 174.900 0.001 0.000 2.125 133 G CA 0.431 45.532 45.100 0.002 0.000 1.637 133 G HN 1.641 nan 8.290 nan 0.000 0.548 134 G N -0.472 108.327 108.800 -0.002 0.000 2.474 134 G HA2 0.579 4.530 3.960 -0.015 0.000 0.182 134 G HA3 0.579 4.530 3.960 -0.015 0.000 0.182 134 G C 0.408 175.302 174.900 -0.010 0.000 1.702 134 G CA 1.616 46.713 45.100 -0.004 0.000 0.708 134 G HN 1.797 nan 8.290 nan 0.000 0.753 135 T N -0.942 113.602 114.554 -0.016 0.000 2.807 135 T HA 0.760 5.101 4.350 -0.015 0.000 0.279 135 T C -0.384 174.295 174.700 -0.035 0.000 0.993 135 T CA -0.017 62.066 62.100 -0.029 0.000 0.970 135 T CB 1.939 70.788 68.868 -0.032 0.000 0.950 135 T HN 0.842 nan 8.240 nan 0.000 0.441 136 A N 2.389 125.177 122.820 -0.053 0.000 2.325 136 A HA 0.905 5.216 4.320 -0.015 0.000 0.333 136 A C 0.253 177.782 177.584 -0.092 0.000 1.155 136 A CA -0.912 51.091 52.037 -0.058 0.000 0.814 136 A CB 0.761 19.731 19.000 -0.051 0.000 1.206 136 A HN 1.445 nan 8.150 nan 0.000 0.482 137 A N 1.181 123.959 122.820 -0.070 0.000 2.305 137 A HA 0.733 5.045 4.320 -0.015 0.000 0.322 137 A C -0.434 177.101 177.584 -0.082 0.000 1.187 137 A CA -0.351 51.638 52.037 -0.081 0.000 0.825 137 A CB 0.183 19.166 19.000 -0.028 0.000 1.164 137 A HN 1.898 nan 8.150 nan 0.000 0.498 138 L N -0.131 121.012 121.223 -0.134 0.000 2.397 138 L HA 1.098 5.430 4.340 -0.015 0.000 0.251 138 L C 0.059 176.895 176.870 -0.057 0.000 1.064 138 L CA 0.048 54.840 54.840 -0.080 0.000 0.859 138 L CB 1.306 43.296 42.059 -0.115 0.000 1.468 138 L HN 1.360 nan 8.230 nan 0.000 0.411 139 G N -1.574 107.307 108.800 0.136 0.000 2.348 139 G HA2 0.522 4.474 3.960 -0.015 0.000 0.296 139 G HA3 0.522 4.474 3.960 -0.015 0.000 0.296 139 G C -2.017 173.174 174.900 0.485 0.000 1.258 139 G CA -0.110 45.217 45.100 0.378 0.000 0.868 139 G HN 0.837 nan 8.290 nan 0.000 0.488 140 c N -0.440 118.418 118.600 0.430 0.000 2.535 140 c HA 0.673 5.235 4.570 -0.015 0.000 0.319 140 c C -0.476 173.733 174.090 0.198 0.000 1.171 140 c CA -0.559 55.913 56.329 0.237 0.000 1.394 140 c CB 0.703 43.250 42.510 0.062 0.000 1.990 140 c HN 0.814 nan 8.230 nan 0.000 0.466 141 L N 4.565 125.902 121.223 0.191 0.000 2.260 141 L HA 0.617 4.948 4.340 -0.015 0.000 0.289 141 L C -0.474 176.485 176.870 0.148 0.000 1.057 141 L CA 0.327 55.287 54.840 0.201 0.000 0.811 141 L CB 0.852 43.070 42.059 0.265 0.000 1.184 141 L HN 0.528 nan 8.230 nan 0.000 0.429 142 V N 6.026 126.018 119.914 0.131 0.000 2.288 142 V HA 0.384 4.495 4.120 -0.015 0.000 0.266 142 V C 0.162 176.377 176.094 0.201 0.000 1.048 142 V CA -0.583 61.766 62.300 0.081 0.000 0.842 142 V CB 0.455 32.303 31.823 0.042 0.000 1.064 142 V HN 0.737 nan 8.190 nan 0.000 0.472 143 K N 2.994 123.491 120.400 0.161 0.000 2.207 143 K HA 0.451 4.763 4.320 -0.015 0.000 0.255 143 K C -0.658 176.056 176.600 0.191 0.000 0.941 143 K CA -0.501 55.914 56.287 0.213 0.000 0.825 143 K CB 1.020 33.693 32.500 0.288 0.000 1.119 143 K HN 0.588 nan 8.250 nan 0.000 0.430 144 D N 2.159 122.644 120.400 0.142 0.000 2.778 144 D HA -0.197 4.434 4.640 -0.015 0.000 0.246 144 D C -1.294 175.080 176.300 0.122 0.000 1.107 144 D CA 1.159 55.210 54.000 0.085 0.000 0.732 144 D CB -1.417 39.438 40.800 0.093 0.000 1.055 144 D HN 0.520 nan 8.370 nan 0.000 0.429 145 Y N -1.439 118.889 120.300 0.047 0.000 2.598 145 Y HA 0.827 5.372 4.550 -0.009 0.000 0.340 145 Y C -1.023 175.021 175.900 0.240 0.000 1.038 145 Y CA -1.670 56.416 58.100 -0.024 0.000 1.100 145 Y CB 1.673 39.918 38.460 -0.359 0.000 1.281 145 Y HN -0.036 nan 8.280 nan 0.000 0.488 146 F N 2.670 122.758 119.950 0.230 0.000 2.669 146 F HA 0.569 5.087 4.527 -0.015 0.000 0.315 146 F C -3.028 173.017 175.800 0.409 0.000 1.109 146 F CA -1.816 56.373 58.000 0.316 0.000 1.028 146 F CB 2.115 41.203 39.000 0.147 0.000 1.287 146 F HN 0.455 nan 8.300 nan 0.000 0.452 147 P HA 0.240 nan 4.420 nan 0.000 0.306 147 P C -0.873 176.452 177.300 0.041 0.000 1.309 147 P CA -0.223 62.528 63.100 -0.581 0.000 0.759 147 P CB 0.880 32.181 31.700 -0.665 0.000 1.314 148 E N 0.171 120.253 120.200 -0.197 0.000 2.422 148 E HA 0.160 4.501 4.350 -0.015 0.000 0.260 148 E C -1.820 174.746 176.600 -0.055 0.000 1.108 148 E CA -0.677 55.654 56.400 -0.115 0.000 0.943 148 E CB -0.459 29.036 29.700 -0.342 0.000 0.961 148 E HN 0.411 nan 8.360 nan 0.000 0.443 149 P HA 0.363 nan 4.420 nan 0.000 0.290 149 P C -1.016 176.285 177.300 0.001 0.000 1.302 149 P CA -0.690 62.401 63.100 -0.015 0.000 0.893 149 P CB 1.435 33.108 31.700 -0.044 0.000 1.272 150 V N -0.600 119.268 119.914 -0.077 0.000 2.769 150 V HA 0.513 4.624 4.120 -0.015 0.000 0.312 150 V C -0.561 175.469 176.094 -0.107 0.000 1.061 150 V CA -0.329 61.865 62.300 -0.176 0.000 0.931 150 V CB 2.218 33.709 31.823 -0.553 0.000 1.010 150 V HN 0.591 nan 8.190 nan 0.000 0.433 151 T N 4.472 118.966 114.554 -0.101 0.000 2.797 151 T HA 0.662 5.003 4.350 -0.015 0.000 0.279 151 T C -0.932 173.715 174.700 -0.089 0.000 0.991 151 T CA -0.284 61.773 62.100 -0.071 0.000 0.979 151 T CB 1.395 70.226 68.868 -0.061 0.000 0.943 151 T HN 0.487 nan 8.240 nan 0.000 0.444 152 V N 3.530 123.405 119.914 -0.065 0.000 2.483 152 V HA 0.682 4.794 4.120 -0.015 0.000 0.297 152 V C -0.003 176.041 176.094 -0.084 0.000 1.027 152 V CA -0.941 61.295 62.300 -0.106 0.000 0.855 152 V CB 1.600 33.378 31.823 -0.075 0.000 0.995 152 V HN 1.022 nan 8.190 nan 0.000 0.424 153 S N 2.568 118.172 115.700 -0.161 0.000 2.648 153 S HA 0.831 5.293 4.470 -0.015 0.000 0.305 153 S C -1.531 172.925 174.600 -0.240 0.000 1.094 153 S CA -0.786 57.364 58.200 -0.082 0.000 0.983 153 S CB 1.812 64.991 63.200 -0.035 0.000 1.101 153 S HN 0.545 nan 8.310 nan 0.000 0.514 154 W N 0.836 122.150 121.300 0.025 0.000 2.587 154 W HA 0.521 5.171 4.660 -0.017 0.000 0.324 154 W C -0.142 176.407 176.519 0.050 0.000 1.040 154 W CA -0.324 57.051 57.345 0.050 0.000 1.222 154 W CB 0.784 30.285 29.460 0.069 0.000 1.381 154 W HN 0.801 nan 8.180 nan 0.000 0.483 155 N N 2.088 120.941 118.700 0.255 0.000 2.714 155 N HA -0.244 4.488 4.740 -0.015 0.000 0.252 155 N C 0.252 175.811 175.510 0.081 0.000 1.014 155 N CA 1.654 54.793 53.050 0.147 0.000 0.735 155 N CB -1.629 36.953 38.487 0.158 0.000 0.924 155 N HN 0.562 nan 8.380 nan 0.000 0.540 156 S N -2.759 112.965 115.700 0.040 0.000 3.445 156 S HA -0.186 4.275 4.470 -0.015 0.000 0.319 156 S C 1.362 175.982 174.600 0.033 0.000 1.209 156 S CA 1.959 60.169 58.200 0.017 0.000 0.934 156 S CB -1.486 61.718 63.200 0.007 0.000 0.999 156 S HN 1.632 nan 8.310 nan 0.000 0.582 157 G N -0.688 108.152 108.800 0.066 0.000 2.176 157 G HA2 -0.112 3.840 3.960 -0.015 0.000 0.232 157 G HA3 -0.112 3.840 3.960 -0.015 0.000 0.232 157 G C 0.880 175.822 174.900 0.070 0.000 0.986 157 G CA 0.920 46.061 45.100 0.069 0.000 0.643 157 G HN 1.591 nan 8.290 nan 0.000 0.522 158 A N -0.633 122.230 122.820 0.072 0.000 1.930 158 A HA 0.465 4.776 4.320 -0.015 0.000 0.217 158 A C 1.379 179.007 177.584 0.074 0.000 1.175 158 A CA 1.763 53.836 52.037 0.060 0.000 0.627 158 A CB -0.062 18.967 19.000 0.048 0.000 0.815 158 A HN 1.452 nan 8.150 nan 0.000 0.443 159 L N 0.962 122.257 121.223 0.120 0.000 2.257 159 L HA 0.456 4.787 4.340 -0.015 0.000 0.290 159 L C 0.920 177.854 176.870 0.107 0.000 1.044 159 L CA 1.008 55.921 54.840 0.121 0.000 0.810 159 L CB 1.231 43.404 42.059 0.190 0.000 1.193 159 L HN 0.286 nan 8.230 nan 0.000 0.425 160 T N -1.150 113.431 114.554 0.044 0.000 2.954 160 T HA 0.237 4.579 4.350 -0.015 0.000 0.252 160 T C 0.707 175.379 174.700 -0.046 0.000 0.983 160 T CA 0.076 62.186 62.100 0.017 0.000 0.941 160 T CB -0.106 68.772 68.868 0.015 0.000 1.141 160 T HN 0.463 nan 8.240 nan 0.000 0.500 161 S N 1.418 117.086 115.700 -0.053 0.000 2.531 161 S HA 0.497 4.958 4.470 -0.015 0.000 0.279 161 S C 1.402 175.914 174.600 -0.146 0.000 1.305 161 S CA 0.256 58.405 58.200 -0.085 0.000 1.058 161 S CB 0.365 63.533 63.200 -0.053 0.000 0.899 161 S HN 1.052 nan 8.310 nan 0.000 0.493 162 G N 2.042 110.729 108.800 -0.188 0.000 2.179 162 G HA2 -0.229 3.723 3.960 -0.015 0.000 0.257 162 G HA3 -0.229 3.723 3.960 -0.015 0.000 0.257 162 G C 0.024 174.702 174.900 -0.370 0.000 1.010 162 G CA 0.034 44.982 45.100 -0.253 0.000 0.736 162 G HN 0.686 nan 8.290 nan 0.000 0.513 163 V N 2.144 121.833 119.914 -0.376 0.000 2.432 163 V HA 0.425 4.536 4.120 -0.015 0.000 0.275 163 V C 0.235 176.067 176.094 -0.435 0.000 1.043 163 V CA -0.651 61.452 62.300 -0.329 0.000 0.925 163 V CB 1.231 32.967 31.823 -0.145 0.000 0.985 163 V HN 0.366 nan 8.190 nan 0.000 0.466 164 H N 2.612 121.624 119.070 -0.096 0.000 2.708 164 H HA 0.370 4.917 4.556 -0.014 0.000 0.320 164 H C -0.368 174.881 175.328 -0.131 0.000 0.991 164 H CA -0.395 55.537 56.048 -0.194 0.000 1.243 164 H CB 1.787 31.348 29.762 -0.335 0.000 1.446 164 H HN 0.523 nan 8.280 nan 0.000 0.502 165 T N 5.211 119.763 114.554 -0.003 0.000 2.770 165 T HA 0.237 4.578 4.350 -0.015 0.000 0.297 165 T C 0.377 175.084 174.700 0.013 0.000 0.997 165 T CA -0.503 61.653 62.100 0.093 0.000 0.949 165 T CB -0.062 68.875 68.868 0.115 0.000 0.941 165 T HN 0.191 nan 8.240 nan 0.000 0.457 166 F N 4.039 124.069 119.950 0.134 0.000 2.459 166 F HA 0.319 4.841 4.527 -0.008 0.000 0.346 166 F C -1.557 174.303 175.800 0.099 0.000 1.128 166 F CA -2.131 55.933 58.000 0.107 0.000 1.268 166 F CB 0.063 39.121 39.000 0.097 0.000 1.161 166 F HN 0.340 nan 8.300 nan 0.000 0.583 167 P HA 0.096 nan 4.420 nan 0.000 0.265 167 P C -0.802 176.620 177.300 0.204 0.000 1.193 167 P CA -0.198 63.010 63.100 0.179 0.000 0.765 167 P CB 0.353 32.142 31.700 0.148 0.000 0.823 168 A N 3.263 126.186 122.820 0.171 0.000 2.520 168 A HA 0.325 4.637 4.320 -0.015 0.000 0.235 168 A C -0.070 177.650 177.584 0.227 0.000 1.065 168 A CA 0.122 52.280 52.037 0.202 0.000 0.764 168 A CB -0.019 19.057 19.000 0.127 0.000 1.002 168 A HN 0.390 nan 8.150 nan 0.000 0.502 169 V N 2.593 122.655 119.914 0.247 0.000 2.656 169 V HA 0.327 4.438 4.120 -0.015 0.000 0.307 169 V C -0.395 175.803 176.094 0.173 0.000 1.051 169 V CA -0.680 61.740 62.300 0.200 0.000 0.893 169 V CB 1.560 33.447 31.823 0.106 0.000 0.999 169 V HN 0.814 nan 8.190 nan 0.000 0.426 170 L N 4.782 126.045 121.223 0.066 0.000 2.342 170 L HA 0.365 4.697 4.340 -0.015 0.000 0.285 170 L C 0.470 177.259 176.870 -0.135 0.000 1.095 170 L CA 0.635 55.337 54.840 -0.229 0.000 0.843 170 L CB 0.423 42.310 42.059 -0.287 0.000 1.201 170 L HN 0.734 nan 8.230 nan 0.000 0.445 171 Q N 1.916 121.630 119.800 -0.144 0.000 2.535 171 Q HA 0.047 4.378 4.340 -0.015 0.000 0.228 171 Q C 1.329 177.271 176.000 -0.096 0.000 1.062 171 Q CA 0.518 56.268 55.803 -0.088 0.000 0.967 171 Q CB 0.581 29.277 28.738 -0.070 0.000 1.273 171 Q HN 0.758 nan 8.270 nan 0.000 0.554 172 S N 0.125 115.786 115.700 -0.066 0.000 2.440 172 S HA -0.155 4.306 4.470 -0.015 0.000 0.238 172 S C 1.622 176.177 174.600 -0.075 0.000 1.010 172 S CA 1.632 59.795 58.200 -0.061 0.000 0.972 172 S CB -0.201 62.973 63.200 -0.043 0.000 0.774 172 S HN 0.678 nan 8.310 nan 0.000 0.501 173 S N -0.495 115.154 115.700 -0.085 0.000 2.496 173 S HA 0.350 4.811 4.470 -0.015 0.000 0.224 173 S C 1.617 176.133 174.600 -0.140 0.000 0.996 173 S CA 0.816 58.959 58.200 -0.094 0.000 0.927 173 S CB -0.407 62.749 63.200 -0.074 0.000 0.774 173 S HN 1.321 nan 8.310 nan 0.000 0.524 174 G N 0.198 108.892 108.800 -0.176 0.000 2.144 174 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.218 174 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.218 174 G C -0.431 174.290 174.900 -0.297 0.000 0.988 174 G CA 0.077 45.025 45.100 -0.254 0.000 0.659 174 G HN 0.444 nan 8.290 nan 0.000 0.522 175 L N -0.073 121.018 121.223 -0.221 0.000 2.342 175 L HA 0.746 5.078 4.340 -0.015 0.000 0.271 175 L C 0.269 176.979 176.870 -0.267 0.000 1.008 175 L CA -1.717 53.034 54.840 -0.148 0.000 0.818 175 L CB 0.989 43.006 42.059 -0.070 0.000 1.296 175 L HN 0.103 nan 8.230 nan 0.000 0.427 176 Y N 0.198 120.319 120.300 -0.299 0.000 2.300 176 Y HA 0.574 5.119 4.550 -0.008 0.000 0.328 176 Y C 0.766 176.372 175.900 -0.489 0.000 1.270 176 Y CA 0.252 58.042 58.100 -0.517 0.000 1.352 176 Y CB 1.606 39.495 38.460 -0.951 0.000 1.286 176 Y HN 0.580 nan 8.280 nan 0.000 0.536 177 S N 2.178 117.870 115.700 -0.014 0.000 2.541 177 S HA 0.821 5.282 4.470 -0.015 0.000 0.271 177 S C -1.885 172.845 174.600 0.217 0.000 1.133 177 S CA -0.659 57.620 58.200 0.131 0.000 0.876 177 S CB 0.647 63.904 63.200 0.096 0.000 1.105 177 S HN 0.601 nan 8.310 nan 0.000 0.470 178 L N 0.683 122.070 121.223 0.273 0.000 2.540 178 L HA 0.892 5.223 4.340 -0.015 0.000 0.256 178 L C -0.778 176.222 176.870 0.217 0.000 1.001 178 L CA -0.484 54.502 54.840 0.243 0.000 0.843 178 L CB 1.434 43.665 42.059 0.287 0.000 1.436 178 L HN 0.433 nan 8.230 nan 0.000 0.410 179 S N 0.178 116.014 115.700 0.225 0.000 2.578 179 S HA 0.806 5.267 4.470 -0.015 0.000 0.301 179 S C -0.819 174.017 174.600 0.393 0.000 1.091 179 S CA -0.564 57.788 58.200 0.253 0.000 1.032 179 S CB 1.648 64.945 63.200 0.162 0.000 1.064 179 S HN 0.836 nan 8.310 nan 0.000 0.508 180 S N 1.918 117.842 115.700 0.374 0.000 2.552 180 S HA 0.680 5.142 4.470 -0.015 0.000 0.314 180 S C -0.576 174.318 174.600 0.490 0.000 1.099 180 S CA -0.647 57.823 58.200 0.450 0.000 1.070 180 S CB 0.211 63.681 63.200 0.450 0.000 0.998 180 S HN 0.650 nan 8.310 nan 0.000 0.474 181 V N 2.755 122.883 119.914 0.357 0.000 3.019 181 V HA 1.005 5.117 4.120 -0.015 0.000 0.317 181 V C -0.466 175.558 176.094 -0.116 0.000 1.094 181 V CA -0.694 61.703 62.300 0.160 0.000 1.000 181 V CB 1.558 33.512 31.823 0.219 0.000 1.060 181 V HN 0.689 nan 8.190 nan 0.000 0.443 182 V N 1.866 121.586 119.914 -0.322 0.000 2.969 182 V HA 0.755 4.867 4.120 -0.015 0.000 0.304 182 V C -0.246 175.647 176.094 -0.335 0.000 1.192 182 V CA 0.422 62.453 62.300 -0.447 0.000 0.962 182 V CB 2.746 34.050 31.823 -0.865 0.000 1.045 182 V HN 1.408 nan 8.190 nan 0.000 0.428 183 T N 3.584 117.993 114.554 -0.241 0.000 2.771 183 T HA 0.799 5.141 4.350 -0.015 0.000 0.281 183 T C -0.416 174.159 174.700 -0.209 0.000 0.982 183 T CA -0.309 61.681 62.100 -0.183 0.000 0.978 183 T CB 1.266 70.082 68.868 -0.086 0.000 0.930 183 T HN 1.491 nan 8.240 nan 0.000 0.447 184 V N -0.579 119.206 119.914 -0.216 0.000 3.130 184 V HA 0.828 4.939 4.120 -0.015 0.000 0.310 184 V C -3.218 172.824 176.094 -0.086 0.000 1.158 184 V CA -3.381 58.814 62.300 -0.176 0.000 1.029 184 V CB 1.602 33.228 31.823 -0.328 0.000 1.057 184 V HN 0.604 nan 8.190 nan 0.000 0.436 185 P HA 0.194 nan 4.420 nan 0.000 0.267 185 P C 0.933 178.238 177.300 0.008 0.000 1.205 185 P CA 0.497 63.596 63.100 -0.001 0.000 0.765 185 P CB 0.949 32.662 31.700 0.021 0.000 0.828 186 S N 1.334 117.034 115.700 -0.000 0.000 2.474 186 S HA -0.153 4.308 4.470 -0.015 0.000 0.235 186 S C 1.724 176.339 174.600 0.026 0.000 0.997 186 S CA 1.289 59.493 58.200 0.007 0.000 0.949 186 S CB -1.071 62.130 63.200 0.000 0.000 0.766 186 S HN 0.512 nan 8.310 nan 0.000 0.517 187 S N 2.476 118.193 115.700 0.028 0.000 2.395 187 S HA -0.075 4.387 4.470 -0.015 0.000 0.225 187 S C 1.934 176.562 174.600 0.046 0.000 1.027 187 S CA 0.884 59.102 58.200 0.031 0.000 0.965 187 S CB -1.008 62.206 63.200 0.023 0.000 0.812 187 S HN 0.762 nan 8.310 nan 0.000 0.482 188 S N 1.567 117.307 115.700 0.067 0.000 2.603 188 S HA 0.213 4.675 4.470 -0.015 0.000 0.229 188 S C 0.826 175.505 174.600 0.131 0.000 0.972 188 S CA -0.191 58.064 58.200 0.092 0.000 0.935 188 S CB -0.960 62.313 63.200 0.123 0.000 0.769 188 S HN 0.541 nan 8.310 nan 0.000 0.536 189 L N 2.106 123.403 121.223 0.124 0.000 2.436 189 L HA 0.388 4.719 4.340 -0.015 0.000 0.244 189 L C 1.408 178.329 176.870 0.085 0.000 1.396 189 L CA 0.121 55.040 54.840 0.132 0.000 1.217 189 L CB -0.797 41.316 42.059 0.090 0.000 1.420 189 L HN 0.598 nan 8.230 nan 0.000 0.434 190 G N -0.598 108.244 108.800 0.070 0.000 3.989 190 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.183 190 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.183 190 G C 0.959 175.871 174.900 0.020 0.000 0.892 190 G CA 0.414 45.538 45.100 0.041 0.000 0.914 190 G HN 0.345 nan 8.290 nan 0.000 0.347 191 T N -1.407 113.156 114.554 0.014 0.000 3.067 191 T HA 0.380 4.721 4.350 -0.015 0.000 0.257 191 T C 0.785 175.457 174.700 -0.048 0.000 1.105 191 T CA 1.154 63.249 62.100 -0.009 0.000 1.104 191 T CB 0.635 69.501 68.868 -0.003 0.000 0.925 191 T HN 0.371 nan 8.240 nan 0.000 0.498 192 Q N 2.405 122.158 119.800 -0.079 0.000 2.304 192 Q HA 0.465 4.796 4.340 -0.015 0.000 0.270 192 Q C -0.678 175.113 176.000 -0.348 0.000 1.035 192 Q CA -0.534 55.125 55.803 -0.239 0.000 0.781 192 Q CB 1.881 30.420 28.738 -0.332 0.000 1.261 192 Q HN 0.352 nan 8.270 nan 0.000 0.444 193 T N 1.036 115.403 114.554 -0.313 0.000 2.889 193 T HA 0.542 4.883 4.350 -0.015 0.000 0.291 193 T C -0.726 173.747 174.700 -0.379 0.000 0.995 193 T CA -0.186 61.788 62.100 -0.209 0.000 1.092 193 T CB 0.428 69.252 68.868 -0.073 0.000 0.954 193 T HN 0.441 nan 8.240 nan 0.000 0.506 194 Y N 1.733 122.110 120.300 0.129 0.000 2.331 194 Y HA 0.624 5.165 4.550 -0.014 0.000 0.334 194 Y C -0.037 176.037 175.900 0.291 0.000 0.960 194 Y CA -1.318 56.919 58.100 0.230 0.000 1.130 194 Y CB 1.444 40.030 38.460 0.209 0.000 1.164 194 Y HN 0.609 nan 8.280 nan 0.000 0.458 195 I N 3.894 124.703 120.570 0.398 0.000 2.466 195 I HA 0.400 4.562 4.170 -0.015 0.000 0.289 195 I C -0.645 175.412 176.117 -0.099 0.000 1.026 195 I CA -0.886 60.502 61.300 0.146 0.000 1.078 195 I CB 1.373 39.403 38.000 0.050 0.000 1.249 195 I HN 0.665 nan 8.210 nan 0.000 0.429 196 c N 2.860 121.144 118.600 -0.527 0.000 2.330 196 c HA 0.623 5.185 4.570 -0.015 0.000 0.344 196 c C -0.257 173.531 174.090 -0.503 0.000 1.273 196 c CA -0.795 54.912 56.329 -1.037 0.000 1.879 196 c CB -0.391 41.230 42.510 -1.481 0.000 2.376 196 c HN 0.815 nan 8.230 nan 0.000 0.534 197 N N 2.110 120.555 118.700 -0.425 0.000 2.511 197 N HA 0.529 5.260 4.740 -0.015 0.000 0.249 197 N C -1.046 174.330 175.510 -0.222 0.000 0.971 197 N CA -0.467 52.438 53.050 -0.241 0.000 0.938 197 N CB 1.683 40.075 38.487 -0.158 0.000 1.131 197 N HN 0.629 nan 8.380 nan 0.000 0.505 198 V N 2.079 121.877 119.914 -0.193 0.000 2.370 198 V HA 0.315 4.426 4.120 -0.015 0.000 0.279 198 V C -0.082 175.937 176.094 -0.125 0.000 1.029 198 V CA -0.787 61.410 62.300 -0.171 0.000 0.870 198 V CB 1.011 32.724 31.823 -0.183 0.000 0.984 198 V HN 0.732 nan 8.190 nan 0.000 0.451 199 N N 2.715 121.350 118.700 -0.108 0.000 2.407 199 N HA 0.317 5.048 4.740 -0.015 0.000 0.277 199 N C -0.823 174.656 175.510 -0.051 0.000 0.995 199 N CA -0.544 52.462 53.050 -0.074 0.000 0.903 199 N CB 0.699 39.144 38.487 -0.070 0.000 1.218 199 N HN 0.855 nan 8.380 nan 0.000 0.487 200 H N 4.145 123.128 119.070 -0.146 0.000 2.539 200 H HA 0.164 4.713 4.556 -0.012 0.000 0.247 200 H C 0.380 175.659 175.328 -0.082 0.000 1.363 200 H CA -0.310 55.650 56.048 -0.147 0.000 1.371 200 H CB 0.693 30.354 29.762 -0.169 0.000 1.438 200 H HN 0.640 nan 8.280 nan 0.000 0.523 201 K N 2.459 122.702 120.400 -0.262 0.000 2.044 201 K HA -0.139 4.172 4.320 -0.015 0.000 0.210 201 K C -0.907 175.526 176.600 -0.277 0.000 1.049 201 K CA 1.701 57.859 56.287 -0.216 0.000 0.927 201 K CB -0.612 31.795 32.500 -0.156 0.000 0.713 201 K HN 0.451 nan 8.250 nan 0.000 0.443 202 P HA -0.194 nan 4.420 nan 0.000 0.217 202 P C 1.127 178.324 177.300 -0.172 0.000 1.151 202 P CA 1.754 64.657 63.100 -0.328 0.000 0.849 202 P CB 0.033 31.481 31.700 -0.420 0.000 0.787 203 S N -3.190 112.422 115.700 -0.147 0.000 2.556 203 S HA 0.136 4.597 4.470 -0.015 0.000 0.216 203 S C 0.843 175.463 174.600 0.033 0.000 0.970 203 S CA 0.149 58.393 58.200 0.074 0.000 0.912 203 S CB -0.953 62.418 63.200 0.285 0.000 0.790 203 S HN 0.026 nan 8.310 nan 0.000 0.504 204 N N 1.001 119.686 118.700 -0.025 0.000 2.754 204 N HA -0.140 4.591 4.740 -0.015 0.000 0.248 204 N C -1.197 174.314 175.510 0.001 0.000 1.093 204 N CA 1.097 54.135 53.050 -0.020 0.000 0.699 204 N CB -1.922 36.558 38.487 -0.012 0.000 1.016 204 N HN 0.545 nan 8.380 nan 0.000 0.552 205 T N 1.037 115.604 114.554 0.021 0.000 2.794 205 T HA 0.441 4.782 4.350 -0.015 0.000 0.280 205 T C 0.043 174.740 174.700 -0.004 0.000 0.987 205 T CA -0.496 61.619 62.100 0.025 0.000 0.993 205 T CB 1.934 70.844 68.868 0.070 0.000 0.939 205 T HN 0.213 nan 8.240 nan 0.000 0.449 206 K N 3.080 123.465 120.400 -0.026 0.000 2.668 206 K HA 0.554 4.866 4.320 -0.015 0.000 0.246 206 K C -1.594 174.972 176.600 -0.057 0.000 0.976 206 K CA -0.468 55.791 56.287 -0.046 0.000 0.902 206 K CB 1.160 33.633 32.500 -0.043 0.000 1.172 206 K HN 0.370 nan 8.250 nan 0.000 0.452 207 V N 3.184 123.051 119.914 -0.079 0.000 2.513 207 V HA 0.372 4.484 4.120 -0.015 0.000 0.299 207 V C -0.644 175.386 176.094 -0.108 0.000 1.035 207 V CA -0.807 61.439 62.300 -0.090 0.000 0.889 207 V CB 1.870 33.627 31.823 -0.110 0.000 0.988 207 V HN 0.713 nan 8.190 nan 0.000 0.440 208 D N 3.256 123.601 120.400 -0.091 0.000 2.256 208 D HA 0.611 5.242 4.640 -0.015 0.000 0.246 208 D C -0.498 175.751 176.300 -0.086 0.000 1.042 208 D CA -0.560 53.381 54.000 -0.098 0.000 0.841 208 D CB 2.190 42.949 40.800 -0.068 0.000 1.223 208 D HN 0.395 nan 8.370 nan 0.000 0.470 209 K N 1.318 121.657 120.400 -0.101 0.000 2.578 209 K HA 0.234 4.546 4.320 -0.015 0.000 0.250 209 K C -0.993 175.604 176.600 -0.005 0.000 0.955 209 K CA -0.672 55.581 56.287 -0.055 0.000 0.825 209 K CB 1.214 33.672 32.500 -0.070 0.000 1.151 209 K HN 0.149 nan 8.250 nan 0.000 0.432 210 K N 3.176 123.600 120.400 0.040 0.000 2.322 210 K HA 0.332 4.644 4.320 -0.015 0.000 0.283 210 K C -0.991 175.691 176.600 0.136 0.000 1.042 210 K CA -0.527 55.818 56.287 0.097 0.000 0.958 210 K CB 0.728 33.273 32.500 0.074 0.000 0.984 210 K HN 0.365 nan 8.250 nan 0.000 0.473 211 V N 4.831 124.875 119.914 0.216 0.000 2.378 211 V HA 0.338 4.450 4.120 -0.015 0.000 0.288 211 V C -0.491 175.726 176.094 0.205 0.000 1.016 211 V CA -0.645 61.788 62.300 0.222 0.000 0.840 211 V CB 1.215 33.223 31.823 0.308 0.000 0.994 211 V HN 0.865 nan 8.190 nan 0.000 0.431 212 E N 4.380 124.668 120.200 0.147 0.000 2.393 212 E HA 0.511 4.852 4.350 -0.015 0.000 0.273 212 E C -2.736 173.920 176.600 0.093 0.000 0.918 212 E CA -2.106 54.368 56.400 0.125 0.000 0.773 212 E CB 2.639 32.401 29.700 0.103 0.000 1.275 212 E HN 0.427 nan 8.360 nan 0.000 0.451 213 P HA 0.001 nan 4.420 nan 0.000 0.266 213 P C -0.981 176.350 177.300 0.051 0.000 1.195 213 P CA 0.190 63.324 63.100 0.057 0.000 0.768 213 P CB 0.481 32.211 31.700 0.050 0.000 0.838 214 K N 1.790 122.216 120.400 0.043 0.000 2.138 214 K HA 0.358 4.669 4.320 -0.015 0.000 0.263 214 K C 0.699 177.316 176.600 0.029 0.000 0.965 214 K CA -0.461 55.848 56.287 0.037 0.000 0.868 214 K CB 0.910 33.431 32.500 0.035 0.000 1.083 214 K HN 0.318 nan 8.250 nan 0.000 0.443 215 S N 1.439 117.155 115.700 0.026 0.000 2.359 215 S HA 0.044 4.506 4.470 -0.015 0.000 0.186 215 S C 0.273 174.883 174.600 0.017 0.000 1.163 215 S CA 0.573 58.785 58.200 0.021 0.000 1.479 215 S CB -0.420 62.792 63.200 0.020 0.000 0.880 215 S HN 0.938 nan 8.310 nan 0.000 0.395 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 4.451 4.460 -0.015 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568