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 1lmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAYPITGKLG SELTMTDTVG QVVLGWKVSD LKSSTAVIPG YPVAGQVWEA DATA SEQUENCE TATVNAIRGS VTPAVSQFNA RTADGINYRV LWQAAGPDTI SGATIPQGEQ DATA SEQUENCE STGKIYFDVT GPSPTIVAMN NGMEDLLIWE P 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.246 63.200 0.077 0.000 0.593 2 A N 2.945 125.714 122.820 -0.086 0.000 2.168 2 A HA 0.262 4.586 4.320 0.007 0.000 0.215 2 A C 0.325 177.788 177.584 -0.201 0.000 1.152 2 A CA 0.707 52.645 52.037 -0.165 0.000 0.716 2 A CB -0.471 18.382 19.000 -0.245 0.000 0.794 2 A HN 0.743 nan 8.150 nan 0.000 0.465 3 Y N 0.216 120.493 120.300 -0.038 0.000 2.314 3 Y HA 0.378 4.933 4.550 0.007 0.000 0.334 3 Y C -1.988 173.881 175.900 -0.052 0.000 1.266 3 Y CA -1.972 56.098 58.100 -0.049 0.000 1.391 3 Y CB 0.452 38.883 38.460 -0.048 0.000 1.306 3 Y HN 0.136 nan 8.280 nan 0.000 0.558 4 P HA 0.332 nan 4.420 nan 0.000 0.283 4 P C -1.147 176.190 177.300 0.061 0.000 1.271 4 P CA -0.640 62.555 63.100 0.157 0.000 0.841 4 P CB 1.104 32.817 31.700 0.023 0.000 1.122 5 I N 0.931 121.539 120.570 0.064 0.000 2.325 5 I HA 0.242 4.416 4.170 0.007 0.000 0.291 5 I C 0.018 176.043 176.117 -0.153 0.000 1.019 5 I CA 0.170 61.442 61.300 -0.047 0.000 1.302 5 I CB 0.782 38.770 38.000 -0.020 0.000 1.401 5 I HN 0.225 nan 8.210 nan 0.000 0.485 6 T N 4.612 119.080 114.554 -0.143 0.000 2.829 6 T HA 0.734 5.089 4.350 0.007 0.000 0.280 6 T C 0.212 174.816 174.700 -0.161 0.000 0.999 6 T CA -0.594 61.403 62.100 -0.172 0.000 0.983 6 T CB 2.012 70.822 68.868 -0.096 0.000 0.968 6 T HN 0.879 nan 8.240 nan 0.000 0.446 7 G N 1.635 110.315 108.800 -0.200 0.000 2.753 7 G HA2 0.627 4.591 3.960 0.007 0.000 0.303 7 G HA3 0.627 4.591 3.960 0.007 0.000 0.303 7 G C -1.742 173.155 174.900 -0.004 0.000 1.242 7 G CA -0.832 44.212 45.100 -0.093 0.000 0.810 7 G HN 0.463 nan 8.290 nan 0.000 0.515 8 K N 0.160 120.613 120.400 0.089 0.000 2.130 8 K HA 0.610 4.934 4.320 0.007 0.000 0.268 8 K C 0.078 176.860 176.600 0.304 0.000 0.983 8 K CA -0.503 55.878 56.287 0.156 0.000 0.893 8 K CB 1.554 34.121 32.500 0.112 0.000 1.066 8 K HN 0.341 nan 8.250 nan 0.000 0.450 9 L N 1.880 123.272 121.223 0.281 0.000 2.593 9 L HA -0.014 4.330 4.340 0.007 0.000 0.287 9 L C 1.454 178.425 176.870 0.168 0.000 1.243 9 L CA 1.435 56.416 54.840 0.236 0.000 0.890 9 L CB -0.089 42.054 42.059 0.139 0.000 1.134 9 L HN 1.016 nan 8.230 nan 0.000 0.502 10 G N 1.668 110.548 108.800 0.132 0.000 2.234 10 G HA2 -0.242 3.722 3.960 0.007 0.000 0.235 10 G HA3 -0.242 3.722 3.960 0.007 0.000 0.235 10 G C 0.280 175.268 174.900 0.147 0.000 0.997 10 G CA 0.053 45.213 45.100 0.101 0.000 0.623 10 G HN 0.558 nan 8.290 nan 0.000 0.514 11 S N 0.154 116.003 115.700 0.247 0.000 2.608 11 S HA 0.576 5.050 4.470 0.007 0.000 0.291 11 S C -0.206 174.620 174.600 0.375 0.000 1.146 11 S CA -0.460 57.891 58.200 0.251 0.000 1.043 11 S CB 2.185 65.512 63.200 0.211 0.000 1.037 11 S HN 0.455 nan 8.310 nan 0.000 0.520 12 E N 2.165 122.532 120.200 0.278 0.000 2.167 12 E HA 0.373 4.727 4.350 0.007 0.000 0.284 12 E C -1.234 175.527 176.600 0.270 0.000 1.016 12 E CA -0.382 56.209 56.400 0.319 0.000 0.817 12 E CB 0.433 30.251 29.700 0.196 0.000 1.080 12 E HN 0.451 nan 8.360 nan 0.000 0.397 13 L N 3.553 124.981 121.223 0.341 0.000 2.309 13 L HA 0.400 4.744 4.340 0.007 0.000 0.282 13 L C 0.058 177.038 176.870 0.183 0.000 1.036 13 L CA -0.821 54.117 54.840 0.162 0.000 0.806 13 L CB 1.891 43.927 42.059 -0.039 0.000 1.220 13 L HN 0.498 nan 8.230 nan 0.000 0.429 14 T N 4.350 118.973 114.554 0.114 0.000 2.799 14 T HA 0.572 4.927 4.350 0.007 0.000 0.286 14 T C -0.271 174.496 174.700 0.113 0.000 0.973 14 T CA -0.388 61.776 62.100 0.106 0.000 1.035 14 T CB 1.120 70.028 68.868 0.066 0.000 0.932 14 T HN 0.573 nan 8.240 nan 0.000 0.469 15 M N 2.071 121.753 119.600 0.137 0.000 2.393 15 M HA 0.574 5.059 4.480 0.007 0.000 0.299 15 M C -1.235 175.139 176.300 0.124 0.000 1.103 15 M CA -0.477 54.919 55.300 0.160 0.000 0.910 15 M CB 2.114 34.839 32.600 0.208 0.000 1.659 15 M HN 0.340 nan 8.290 nan 0.000 0.445 16 T N 2.648 117.275 114.554 0.121 0.000 2.749 16 T HA 0.320 4.674 4.350 0.007 0.000 0.287 16 T C -1.154 173.609 174.700 0.106 0.000 0.970 16 T CA -0.066 62.085 62.100 0.085 0.000 0.980 16 T CB 0.679 69.578 68.868 0.053 0.000 0.924 16 T HN 0.669 nan 8.240 nan 0.000 0.456 17 D N 2.323 122.769 120.400 0.078 0.000 2.462 17 D HA 0.259 4.903 4.640 0.007 0.000 0.249 17 D C 1.029 177.357 176.300 0.046 0.000 1.117 17 D CA -0.478 53.563 54.000 0.069 0.000 0.900 17 D CB 0.802 41.635 40.800 0.054 0.000 1.039 17 D HN 0.332 nan 8.370 nan 0.000 0.516 18 T N 1.465 116.046 114.554 0.045 0.000 3.055 18 T HA -0.040 4.315 4.350 0.007 0.000 0.265 18 T C 1.960 176.675 174.700 0.024 0.000 1.111 18 T CA 0.373 62.491 62.100 0.030 0.000 1.118 18 T CB 0.244 69.127 68.868 0.025 0.000 0.909 18 T HN 0.269 nan 8.240 nan 0.000 0.501 19 V N 1.379 121.309 119.914 0.027 0.000 2.358 19 V HA -0.055 4.069 4.120 0.007 0.000 0.246 19 V C 2.651 178.754 176.094 0.015 0.000 1.047 19 V CA 2.029 64.340 62.300 0.019 0.000 1.035 19 V CB -0.858 30.976 31.823 0.017 0.000 0.658 19 V HN 0.572 nan 8.190 nan 0.000 0.452 20 G N -1.905 106.906 108.800 0.018 0.000 3.042 20 G HA2 0.031 3.995 3.960 0.007 0.000 0.212 20 G HA3 0.031 3.995 3.960 0.007 0.000 0.212 20 G C 0.679 175.588 174.900 0.015 0.000 1.166 20 G CA 0.281 45.390 45.100 0.015 0.000 0.767 20 G HN 0.436 nan 8.290 nan 0.000 0.546 21 Q N -1.069 118.742 119.800 0.017 0.000 2.475 21 Q HA -0.171 4.173 4.340 0.007 0.000 0.280 21 Q C -0.004 176.005 176.000 0.014 0.000 1.234 21 Q CA 0.867 56.679 55.803 0.015 0.000 0.873 21 Q CB -2.139 26.605 28.738 0.010 0.000 1.256 21 Q HN 0.821 nan 8.270 nan 0.000 0.475 22 V N -4.195 115.731 119.914 0.020 0.000 3.001 22 V HA 0.979 5.103 4.120 0.007 0.000 0.314 22 V C -0.092 176.018 176.094 0.026 0.000 1.099 22 V CA -0.867 61.444 62.300 0.018 0.000 0.989 22 V CB 2.847 34.679 31.823 0.016 0.000 1.040 22 V HN -0.077 nan 8.190 nan 0.000 0.434 23 V N 4.010 123.936 119.914 0.019 0.000 2.588 23 V HA 0.711 4.835 4.120 0.007 0.000 0.304 23 V C -0.312 175.791 176.094 0.014 0.000 1.042 23 V CA -0.377 61.939 62.300 0.027 0.000 0.877 23 V CB 1.400 33.237 31.823 0.023 0.000 0.996 23 V HN 1.081 nan 8.190 nan 0.000 0.425 24 L N 2.152 123.393 121.223 0.031 0.000 2.376 24 L HA 1.115 5.459 4.340 0.007 0.000 0.258 24 L C -0.105 176.782 176.870 0.027 0.000 1.013 24 L CA -0.713 54.118 54.840 -0.015 0.000 0.822 24 L CB 2.417 44.441 42.059 -0.058 0.000 1.388 24 L HN 0.664 nan 8.230 nan 0.000 0.413 25 G N -0.037 108.739 108.800 -0.039 0.000 2.461 25 G HA2 0.602 4.567 3.960 0.007 0.000 0.323 25 G HA3 0.602 4.567 3.960 0.007 0.000 0.323 25 G C -2.334 172.594 174.900 0.047 0.000 1.229 25 G CA -0.435 44.701 45.100 0.060 0.000 0.941 25 G HN 0.630 nan 8.290 nan 0.000 0.477 26 W N 1.299 122.758 121.300 0.265 0.000 2.656 26 W HA 0.535 5.200 4.660 0.008 0.000 0.327 26 W C 0.220 176.989 176.519 0.416 0.000 1.041 26 W CA -0.806 56.743 57.345 0.341 0.000 1.229 26 W CB 2.453 32.217 29.460 0.506 0.000 1.397 26 W HN 0.361 nan 8.180 nan 0.000 0.479 27 K N 2.861 123.539 120.400 0.462 0.000 2.206 27 K HA 0.712 5.036 4.320 0.007 0.000 0.264 27 K C -1.465 175.077 176.600 -0.096 0.000 0.967 27 K CA -0.495 55.941 56.287 0.248 0.000 0.844 27 K CB 1.370 33.958 32.500 0.146 0.000 1.099 27 K HN 0.362 nan 8.250 nan 0.000 0.441 28 V N 3.239 122.820 119.914 -0.554 0.000 2.588 28 V HA 0.466 4.590 4.120 0.007 0.000 0.304 28 V C -0.766 175.110 176.094 -0.362 0.000 1.042 28 V CA -0.564 61.304 62.300 -0.719 0.000 0.877 28 V CB 1.600 32.593 31.823 -1.384 0.000 0.996 28 V HN 1.028 nan 8.190 nan 0.000 0.425 29 S N 1.189 116.761 115.700 -0.213 0.000 2.656 29 S HA 0.643 5.117 4.470 0.007 0.000 0.273 29 S C -0.767 173.786 174.600 -0.077 0.000 1.168 29 S CA -0.519 57.626 58.200 -0.092 0.000 0.817 29 S CB 1.813 64.988 63.200 -0.042 0.000 1.146 29 S HN 0.806 nan 8.310 nan 0.000 0.475 30 D N -0.416 119.963 120.400 -0.035 0.000 2.699 30 D HA -0.138 4.506 4.640 0.007 0.000 0.239 30 D C -0.579 175.705 176.300 -0.026 0.000 1.136 30 D CA 0.740 54.719 54.000 -0.035 0.000 0.668 30 D CB -1.472 39.298 40.800 -0.051 0.000 1.060 30 D HN 0.580 nan 8.370 nan 0.000 0.429 31 L N 0.833 122.069 121.223 0.021 0.000 2.433 31 L HA 0.360 4.705 4.340 0.007 0.000 0.275 31 L C 0.333 177.286 176.870 0.138 0.000 1.128 31 L CA 0.663 55.571 54.840 0.113 0.000 0.875 31 L CB 0.073 42.213 42.059 0.134 0.000 1.171 31 L HN 0.218 nan 8.230 nan 0.000 0.463 32 K N 2.217 122.640 120.400 0.037 0.000 2.607 32 K HA 0.368 4.692 4.320 0.007 0.000 0.287 32 K C -0.976 174.971 176.600 -1.087 0.000 0.996 32 K CA -0.771 55.242 56.287 -0.457 0.000 0.876 32 K CB 0.794 33.125 32.500 -0.283 0.000 1.496 32 K HN 0.315 nan 8.250 nan 0.000 0.415 33 S N 0.690 115.303 115.700 -1.812 0.000 2.552 33 S HA 0.070 4.544 4.470 0.007 0.000 0.289 33 S C -0.254 173.963 174.600 -0.639 0.000 1.304 33 S CA -0.067 57.188 58.200 -1.575 0.000 1.063 33 S CB 0.235 62.852 63.200 -0.972 0.000 0.848 33 S HN 0.542 nan 8.310 nan 0.000 0.499 34 S N 1.888 117.366 115.700 -0.371 0.000 2.593 34 S HA 0.531 5.005 4.470 0.007 0.000 0.297 34 S C 1.129 175.679 174.600 -0.084 0.000 1.112 34 S CA -0.185 57.942 58.200 -0.121 0.000 1.043 34 S CB 1.326 64.570 63.200 0.074 0.000 1.054 34 S HN 0.932 nan 8.310 nan 0.000 0.516 35 T N 0.858 115.380 114.554 -0.054 0.000 3.060 35 T HA 0.418 4.772 4.350 0.007 0.000 0.249 35 T C 0.721 175.398 174.700 -0.037 0.000 1.079 35 T CA 0.247 62.321 62.100 -0.044 0.000 1.013 35 T CB -0.224 68.619 68.868 -0.042 0.000 0.975 35 T HN 0.759 nan 8.240 nan 0.000 0.518 36 A N 1.601 124.405 122.820 -0.027 0.000 2.565 36 A HA 0.468 4.792 4.320 0.007 0.000 0.237 36 A C 0.375 177.880 177.584 -0.131 0.000 1.053 36 A CA -0.289 51.691 52.037 -0.095 0.000 0.755 36 A CB -0.039 18.831 19.000 -0.217 0.000 0.980 36 A HN 0.759 nan 8.150 nan 0.000 0.506 37 V N 5.595 125.429 119.914 -0.133 0.000 2.398 37 V HA 0.298 4.422 4.120 0.007 0.000 0.286 37 V C 0.905 176.895 176.094 -0.173 0.000 1.026 37 V CA -0.699 61.532 62.300 -0.113 0.000 0.868 37 V CB 0.691 32.475 31.823 -0.066 0.000 0.982 37 V HN 0.829 nan 8.190 nan 0.000 0.443 38 I N 6.736 127.200 120.570 -0.177 0.000 2.133 38 I HA 0.059 4.234 4.170 0.007 0.000 0.238 38 I C -0.848 175.177 176.117 -0.153 0.000 1.074 38 I CA 1.768 62.914 61.300 -0.256 0.000 1.342 38 I CB -1.610 36.255 38.000 -0.225 0.000 1.053 38 I HN 0.632 nan 8.210 nan 0.000 0.404 39 P HA 0.282 nan 4.420 nan 0.000 0.313 39 P C 0.463 177.765 177.300 0.004 0.000 1.202 39 P CA 0.733 63.841 63.100 0.013 0.000 0.756 39 P CB 1.452 33.174 31.700 0.037 0.000 1.853 40 G N -1.145 107.660 108.800 0.008 0.000 2.153 40 G HA2 -0.275 3.689 3.960 0.007 0.000 0.252 40 G HA3 -0.275 3.689 3.960 0.007 0.000 0.252 40 G C -0.307 174.601 174.900 0.014 0.000 0.994 40 G CA 0.540 45.638 45.100 -0.003 0.000 0.698 40 G HN 0.654 nan 8.290 nan 0.000 0.521 41 Y N 1.741 122.000 120.300 -0.070 0.000 2.323 41 Y HA 0.571 5.125 4.550 0.006 0.000 0.331 41 Y C -1.708 174.164 175.900 -0.047 0.000 1.092 41 Y CA -2.155 55.904 58.100 -0.068 0.000 1.150 41 Y CB 1.687 40.098 38.460 -0.083 0.000 1.200 41 Y HN 0.052 nan 8.280 nan 0.000 0.472 42 P HA 0.075 nan 4.420 nan 0.000 0.231 42 P C -0.887 176.206 177.300 -0.345 0.000 1.811 42 P CA 0.055 62.862 63.100 -0.488 0.000 1.051 42 P CB -0.107 31.317 31.700 -0.460 0.000 1.951 43 V N 2.463 122.384 119.914 0.013 0.000 2.540 43 V HA 0.046 4.170 4.120 0.007 0.000 0.297 43 V C 1.760 177.900 176.094 0.077 0.000 1.024 43 V CA 0.922 63.330 62.300 0.179 0.000 1.105 43 V CB 0.410 32.334 31.823 0.168 0.000 0.938 43 V HN 0.499 nan 8.190 nan 0.000 0.482 44 A N 3.898 126.774 122.820 0.093 0.000 2.140 44 A HA 0.554 4.878 4.320 0.007 0.000 0.209 44 A C 1.329 178.946 177.584 0.055 0.000 1.181 44 A CA 0.848 52.919 52.037 0.056 0.000 0.824 44 A CB 0.088 19.123 19.000 0.058 0.000 0.879 44 A HN 0.913 nan 8.150 nan 0.000 0.480 45 G N -0.981 107.858 108.800 0.065 0.000 3.392 45 G HA2 0.452 4.416 3.960 0.007 0.000 0.185 45 G HA3 0.452 4.416 3.960 0.007 0.000 0.185 45 G C -0.789 174.153 174.900 0.070 0.000 1.206 45 G CA -0.050 45.079 45.100 0.048 0.000 0.776 45 G HN 0.230 nan 8.290 nan 0.000 0.697 46 Q N 0.335 120.188 119.800 0.089 0.000 2.307 46 Q HA 0.546 4.890 4.340 0.007 0.000 0.262 46 Q C -0.608 175.542 176.000 0.250 0.000 0.961 46 Q CA -0.459 55.441 55.803 0.162 0.000 0.882 46 Q CB 1.728 30.610 28.738 0.239 0.000 1.264 46 Q HN 0.262 nan 8.270 nan 0.000 0.446 47 V N 4.947 124.974 119.914 0.187 0.000 2.572 47 V HA 0.185 4.309 4.120 0.007 0.000 0.291 47 V C -0.372 175.924 176.094 0.336 0.000 1.039 47 V CA -0.047 62.386 62.300 0.220 0.000 1.055 47 V CB -0.077 31.800 31.823 0.089 0.000 0.969 47 V HN 0.726 nan 8.190 nan 0.000 0.482 48 W N 2.927 124.310 121.300 0.138 0.000 2.655 48 W HA 0.679 5.340 4.660 0.002 0.000 0.358 48 W C 0.156 176.832 176.519 0.263 0.000 1.100 48 W CA -0.843 56.608 57.345 0.176 0.000 1.195 48 W CB 1.311 30.863 29.460 0.154 0.000 1.403 48 W HN 0.677 nan 8.180 nan 0.000 0.589 49 E N 0.957 121.353 120.200 0.326 0.000 2.416 49 E HA 0.896 5.250 4.350 0.007 0.000 0.273 49 E C -1.437 175.219 176.600 0.093 0.000 0.935 49 E CA -1.253 55.174 56.400 0.044 0.000 0.784 49 E CB 2.209 31.817 29.700 -0.153 0.000 1.301 49 E HN 0.380 nan 8.360 nan 0.000 0.454 50 A N 0.811 123.580 122.820 -0.085 0.000 2.566 50 A HA 0.678 5.003 4.320 0.007 0.000 0.292 50 A C -0.988 176.452 177.584 -0.239 0.000 1.112 50 A CA -0.802 51.176 52.037 -0.099 0.000 0.707 50 A CB 2.125 21.093 19.000 -0.053 0.000 1.302 50 A HN 0.491 nan 8.150 nan 0.000 0.409 51 T N 1.444 115.880 114.554 -0.197 0.000 2.756 51 T HA 0.647 5.001 4.350 0.007 0.000 0.290 51 T C -0.134 174.455 174.700 -0.185 0.000 0.985 51 T CA 0.246 62.239 62.100 -0.179 0.000 0.955 51 T CB 1.047 69.846 68.868 -0.114 0.000 0.930 51 T HN 1.256 nan 8.240 nan 0.000 0.451 52 A N 3.137 125.863 122.820 -0.157 0.000 2.365 52 A HA 0.826 5.151 4.320 0.007 0.000 0.318 52 A C -0.102 177.567 177.584 0.141 0.000 1.091 52 A CA -0.753 51.256 52.037 -0.047 0.000 0.763 52 A CB 1.204 20.115 19.000 -0.150 0.000 1.248 52 A HN 0.661 nan 8.150 nan 0.000 0.442 53 T N 1.322 116.003 114.554 0.212 0.000 2.879 53 T HA 0.497 4.851 4.350 0.007 0.000 0.290 53 T C -0.977 173.672 174.700 -0.085 0.000 0.993 53 T CA -0.388 61.755 62.100 0.072 0.000 0.975 53 T CB 1.359 70.241 68.868 0.024 0.000 0.981 53 T HN 0.884 nan 8.240 nan 0.000 0.439 54 V N 3.496 123.132 119.914 -0.463 0.000 2.547 54 V HA 0.729 4.853 4.120 0.007 0.000 0.299 54 V C -0.905 174.923 176.094 -0.444 0.000 1.040 54 V CA -0.736 61.002 62.300 -0.937 0.000 0.913 54 V CB 1.762 32.615 31.823 -1.617 0.000 0.992 54 V HN 0.842 nan 8.190 nan 0.000 0.449 55 N N 4.991 123.470 118.700 -0.369 0.000 2.442 55 N HA 0.548 5.293 4.740 0.007 0.000 0.274 55 N C -0.455 174.957 175.510 -0.163 0.000 1.002 55 N CA -0.108 52.830 53.050 -0.186 0.000 0.910 55 N CB 1.840 40.267 38.487 -0.101 0.000 1.244 55 N HN 0.861 nan 8.380 nan 0.000 0.492 56 A N 5.075 127.821 122.820 -0.123 0.000 2.671 56 A HA 0.295 4.619 4.320 0.007 0.000 0.306 56 A C 1.320 178.873 177.584 -0.052 0.000 1.473 56 A CA -0.349 51.637 52.037 -0.086 0.000 1.155 56 A CB -0.724 18.233 19.000 -0.072 0.000 1.123 56 A HN 0.847 nan 8.150 nan 0.000 0.545 57 I N 0.697 121.243 120.570 -0.040 0.000 2.400 57 I HA 0.038 4.212 4.170 0.007 0.000 0.248 57 I C 1.423 177.533 176.117 -0.012 0.000 1.109 57 I CA 0.894 62.183 61.300 -0.020 0.000 1.425 57 I CB 0.130 38.126 38.000 -0.008 0.000 1.094 57 I HN 0.622 nan 8.210 nan 0.000 0.425 58 R N 0.650 121.144 120.500 -0.009 0.000 2.514 58 R HA 0.487 4.831 4.340 0.007 0.000 0.296 58 R C -0.529 175.768 176.300 -0.005 0.000 1.012 58 R CA 0.179 56.277 56.100 -0.004 0.000 0.897 58 R CB 1.431 31.733 30.300 0.003 0.000 1.184 58 R HN 0.249 nan 8.270 nan 0.000 0.440 59 G N 1.878 110.675 108.800 -0.006 0.000 2.829 59 G HA2 -0.261 3.703 3.960 0.007 0.000 0.628 59 G HA3 -0.261 3.703 3.960 0.007 0.000 0.628 59 G C -0.759 174.135 174.900 -0.011 0.000 1.412 59 G CA -0.317 44.780 45.100 -0.005 0.000 0.864 59 G HN 0.867 nan 8.290 nan 0.000 0.544 60 S N -1.224 114.472 115.700 -0.008 0.000 2.528 60 S HA 0.629 5.103 4.470 0.007 0.000 0.277 60 S C 0.066 174.660 174.600 -0.010 0.000 1.297 60 S CA -0.173 58.020 58.200 -0.010 0.000 1.052 60 S CB 1.910 65.107 63.200 -0.004 0.000 0.917 60 S HN 1.620 nan 8.310 nan 0.000 0.492 61 V N 3.060 122.961 119.914 -0.021 0.000 2.540 61 V HA 0.471 4.595 4.120 0.007 0.000 0.302 61 V C -0.064 176.025 176.094 -0.008 0.000 1.035 61 V CA -0.677 61.611 62.300 -0.020 0.000 0.873 61 V CB 2.064 33.852 31.823 -0.058 0.000 0.992 61 V HN 1.032 nan 8.190 nan 0.000 0.428 62 T N 6.517 121.083 114.554 0.020 0.000 2.801 62 T HA 0.409 4.763 4.350 0.007 0.000 0.306 62 T C -2.405 172.348 174.700 0.087 0.000 1.020 62 T CA -0.961 61.165 62.100 0.044 0.000 0.948 62 T CB 1.137 70.031 68.868 0.043 0.000 0.962 62 T HN 0.523 nan 8.240 nan 0.000 0.465 63 P HA 0.327 nan 4.420 nan 0.000 0.271 63 P C -0.679 176.782 177.300 0.269 0.000 1.216 63 P CA -0.528 62.750 63.100 0.298 0.000 0.771 63 P CB 0.666 32.584 31.700 0.364 0.000 0.864 64 A N 3.744 126.709 122.820 0.242 0.000 3.126 64 A HA 0.238 4.562 4.320 0.007 0.000 0.268 64 A C 1.365 178.899 177.584 -0.083 0.000 1.605 64 A CA -0.452 51.606 52.037 0.034 0.000 1.305 64 A CB -0.905 18.071 19.000 -0.040 0.000 1.160 64 A HN 0.354 nan 8.150 nan 0.000 0.609 65 V N 1.312 121.263 119.914 0.062 0.000 2.490 65 V HA -0.238 3.886 4.120 0.007 0.000 0.250 65 V C 2.710 178.822 176.094 0.031 0.000 1.061 65 V CA 2.487 64.851 62.300 0.108 0.000 1.064 65 V CB -0.730 31.253 31.823 0.266 0.000 0.670 65 V HN 0.950 nan 8.190 nan 0.000 0.461 66 S N -0.169 115.468 115.700 -0.106 0.000 2.500 66 S HA -0.219 4.255 4.470 0.007 0.000 0.239 66 S C 1.675 176.080 174.600 -0.325 0.000 0.989 66 S CA 1.036 59.016 58.200 -0.366 0.000 0.951 66 S CB -0.455 62.186 63.200 -0.931 0.000 0.759 66 S HN 0.732 nan 8.310 nan 0.000 0.523 67 Q N -0.313 119.304 119.800 -0.305 0.000 2.472 67 Q HA 0.212 4.556 4.340 0.007 0.000 0.208 67 Q C -0.544 175.306 176.000 -0.250 0.000 0.958 67 Q CA 0.172 55.787 55.803 -0.313 0.000 0.932 67 Q CB -0.019 28.490 28.738 -0.382 0.000 1.007 67 Q HN 0.544 nan 8.270 nan 0.000 0.508 68 F N 1.490 121.380 119.950 -0.100 0.000 2.410 68 F HA 0.209 4.741 4.527 0.007 0.000 0.334 68 F C 0.639 176.535 175.800 0.159 0.000 1.134 68 F CA -0.215 57.785 58.000 0.001 0.000 1.227 68 F CB 0.678 39.673 39.000 -0.008 0.000 1.194 68 F HN -0.087 nan 8.300 nan 0.000 0.571 69 N N 0.521 119.503 118.700 0.469 0.000 2.405 69 N HA 0.582 5.326 4.740 0.007 0.000 0.274 69 N C -1.695 173.810 175.510 -0.008 0.000 1.170 69 N CA -0.729 52.501 53.050 0.299 0.000 0.848 69 N CB 2.184 40.741 38.487 0.115 0.000 1.629 69 N HN 0.551 nan 8.380 nan 0.000 0.481 70 A N 1.513 124.099 122.820 -0.390 0.000 2.317 70 A HA 0.786 5.110 4.320 0.007 0.000 0.327 70 A C -0.226 177.200 177.584 -0.263 0.000 1.178 70 A CA -0.488 51.185 52.037 -0.607 0.000 0.817 70 A CB 0.950 19.165 19.000 -1.308 0.000 1.189 70 A HN 0.627 nan 8.150 nan 0.000 0.489 71 R N 0.196 120.569 120.500 -0.211 0.000 2.867 71 R HA 0.656 5.000 4.340 0.007 0.000 0.268 71 R C -0.344 175.859 176.300 -0.160 0.000 1.014 71 R CA -0.577 55.399 56.100 -0.207 0.000 0.946 71 R CB 2.050 32.264 30.300 -0.144 0.000 1.208 71 R HN 0.821 nan 8.270 nan 0.000 0.477 72 T N -1.973 112.479 114.554 -0.170 0.000 2.902 72 T HA 0.368 4.723 4.350 0.007 0.000 0.280 72 T C 1.262 175.913 174.700 -0.082 0.000 0.992 72 T CA -0.269 61.766 62.100 -0.108 0.000 1.015 72 T CB 1.648 70.458 68.868 -0.097 0.000 1.044 72 T HN 0.627 nan 8.240 nan 0.000 0.520 73 A N 1.253 124.042 122.820 -0.051 0.000 1.978 73 A HA -0.089 4.235 4.320 0.007 0.000 0.220 73 A C 1.848 179.406 177.584 -0.043 0.000 1.170 73 A CA 1.864 53.878 52.037 -0.037 0.000 0.636 73 A CB -1.053 17.934 19.000 -0.021 0.000 0.810 73 A HN 0.988 nan 8.150 nan 0.000 0.448 74 D N -2.777 117.593 120.400 -0.050 0.000 2.347 74 D HA 0.292 4.936 4.640 0.007 0.000 0.213 74 D C 1.146 177.408 176.300 -0.063 0.000 0.985 74 D CA 1.062 55.033 54.000 -0.048 0.000 0.879 74 D CB -0.334 40.441 40.800 -0.042 0.000 0.919 74 D HN 0.802 nan 8.370 nan 0.000 0.526 75 G N -0.059 108.689 108.800 -0.087 0.000 2.183 75 G HA2 -0.185 3.779 3.960 0.007 0.000 0.168 75 G HA3 -0.185 3.779 3.960 0.007 0.000 0.168 75 G C 0.086 174.895 174.900 -0.153 0.000 1.008 75 G CA -0.214 44.824 45.100 -0.104 0.000 0.677 75 G HN 0.337 nan 8.290 nan 0.000 0.498 76 I N 1.014 121.467 120.570 -0.195 0.000 2.710 76 I HA 0.136 4.310 4.170 0.007 0.000 0.286 76 I C 0.559 176.384 176.117 -0.487 0.000 1.181 76 I CA 0.359 61.470 61.300 -0.315 0.000 1.430 76 I CB 0.805 38.605 38.000 -0.333 0.000 1.367 76 I HN 0.282 nan 8.210 nan 0.000 0.577 77 N N 4.853 123.236 118.700 -0.528 0.000 2.284 77 N HA 0.431 5.175 4.740 0.007 0.000 0.300 77 N C -1.746 173.454 175.510 -0.517 0.000 1.047 77 N CA -0.513 52.267 53.050 -0.451 0.000 0.821 77 N CB 1.111 39.480 38.487 -0.197 0.000 1.337 77 N HN 0.232 nan 8.380 nan 0.000 0.482 78 Y N 1.698 121.975 120.300 -0.038 0.000 2.326 78 Y HA 0.469 5.023 4.550 0.007 0.000 0.331 78 Y C 0.233 176.241 175.900 0.180 0.000 0.962 78 Y CA -1.016 57.110 58.100 0.043 0.000 1.167 78 Y CB 0.951 39.408 38.460 -0.005 0.000 1.148 78 Y HN 0.214 nan 8.280 nan 0.000 0.463 79 R N 1.406 122.114 120.500 0.346 0.000 2.679 79 R HA 0.134 4.478 4.340 0.007 0.000 0.268 79 R C -0.005 176.576 176.300 0.469 0.000 1.044 79 R CA -0.494 55.814 56.100 0.345 0.000 1.105 79 R CB 1.277 31.747 30.300 0.284 0.000 0.989 79 R HN 0.588 nan 8.270 nan 0.000 0.447 80 V N 4.030 124.194 119.914 0.416 0.000 2.763 80 V HA -0.045 4.079 4.120 0.007 0.000 0.306 80 V C 0.791 177.002 176.094 0.196 0.000 1.059 80 V CA 0.107 62.490 62.300 0.140 0.000 1.138 80 V CB 0.358 32.263 31.823 0.136 0.000 0.940 80 V HN 0.510 nan 8.190 nan 0.000 0.489 81 L N 7.876 129.081 121.223 -0.030 0.000 2.423 81 L HA 0.248 4.593 4.340 0.007 0.000 0.249 81 L C 0.086 176.945 176.870 -0.019 0.000 1.276 81 L CA -0.264 54.516 54.840 -0.100 0.000 1.199 81 L CB -0.491 41.362 42.059 -0.343 0.000 1.407 81 L HN 0.860 nan 8.230 nan 0.000 0.410 82 W N 0.685 121.949 121.300 -0.060 0.000 2.202 82 W HA 0.216 4.880 4.660 0.006 0.000 0.332 82 W C 1.037 177.555 176.519 -0.002 0.000 1.263 82 W CA -0.728 56.607 57.345 -0.017 0.000 1.223 82 W CB 0.672 30.144 29.460 0.019 0.000 1.128 82 W HN 0.192 nan 8.180 nan 0.000 0.573 83 Q N 2.305 121.992 119.800 -0.188 0.000 2.084 83 Q HA -0.153 4.191 4.340 0.007 0.000 0.202 83 Q C 1.607 177.612 176.000 0.007 0.000 0.978 83 Q CA 2.390 58.219 55.803 0.044 0.000 0.844 83 Q CB -0.309 28.468 28.738 0.065 0.000 0.898 83 Q HN 0.833 nan 8.270 nan 0.000 0.426 84 A N -0.788 121.989 122.820 -0.072 0.000 2.007 84 A HA 0.493 4.817 4.320 0.007 0.000 0.200 84 A C 1.763 179.308 177.584 -0.065 0.000 2.019 84 A CA 0.723 52.698 52.037 -0.102 0.000 1.002 84 A CB -0.899 17.987 19.000 -0.190 0.000 1.213 84 A HN 0.262 nan 8.150 nan 0.000 0.635 85 A N -0.162 122.606 122.820 -0.086 0.000 2.260 85 A HA 0.444 4.768 4.320 0.007 0.000 0.208 85 A C 1.689 179.230 177.584 -0.072 0.000 1.588 85 A CA 1.210 53.202 52.037 -0.075 0.000 0.600 85 A CB -1.617 17.331 19.000 -0.086 0.000 1.142 85 A HN 2.312 nan 8.150 nan 0.000 0.494 86 G N -0.002 108.702 108.800 -0.159 0.000 3.556 86 G HA2 -0.044 3.920 3.960 0.007 0.000 0.507 86 G HA3 -0.044 3.920 3.960 0.007 0.000 0.507 86 G C -2.494 172.392 174.900 -0.024 0.000 0.819 86 G CA 0.026 44.977 45.100 -0.249 0.000 1.238 86 G HN 0.553 nan 8.290 nan 0.000 0.566 87 P HA 0.268 nan 4.420 nan 0.000 0.275 87 P C 0.048 177.450 177.300 0.170 0.000 1.227 87 P CA 0.067 63.206 63.100 0.065 0.000 0.781 87 P CB 0.585 32.306 31.700 0.035 0.000 0.906 88 D N -0.633 119.820 120.400 0.087 0.000 2.701 88 D HA -0.132 4.512 4.640 0.007 0.000 0.235 88 D C -0.369 175.968 176.300 0.062 0.000 1.155 88 D CA 1.076 55.112 54.000 0.060 0.000 0.649 88 D CB -2.127 38.697 40.800 0.040 0.000 1.050 88 D HN 0.328 nan 8.370 nan 0.000 0.425 89 T N 0.737 115.348 114.554 0.094 0.000 2.930 89 T HA 0.188 4.542 4.350 0.007 0.000 0.306 89 T C 1.248 175.973 174.700 0.043 0.000 1.045 89 T CA -0.513 61.634 62.100 0.078 0.000 1.134 89 T CB 1.155 70.088 68.868 0.108 0.000 0.961 89 T HN 0.228 nan 8.240 nan 0.000 0.545 90 I N 2.652 123.240 120.570 0.030 0.000 2.815 90 I HA 0.019 4.194 4.170 0.007 0.000 0.291 90 I C 0.899 177.068 176.117 0.086 0.000 1.209 90 I CA 0.249 61.589 61.300 0.065 0.000 1.431 90 I CB 0.653 38.723 38.000 0.117 0.000 1.351 90 I HN 0.547 nan 8.210 nan 0.000 0.585 91 S N 4.425 120.170 115.700 0.074 0.000 2.580 91 S HA 0.308 4.783 4.470 0.007 0.000 0.274 91 S C 0.959 175.617 174.600 0.097 0.000 1.329 91 S CA -0.040 58.202 58.200 0.071 0.000 1.036 91 S CB 1.213 64.441 63.200 0.046 0.000 0.919 91 S HN 0.849 nan 8.310 nan 0.000 0.515 92 G N 2.408 111.265 108.800 0.096 0.000 3.141 92 G HA2 0.453 4.418 3.960 0.007 0.000 0.218 92 G HA3 0.453 4.418 3.960 0.007 0.000 0.218 92 G C 0.432 175.381 174.900 0.081 0.000 1.170 92 G CA 0.242 45.409 45.100 0.112 0.000 0.769 92 G HN 1.009 nan 8.290 nan 0.000 0.546 93 A N 0.294 123.149 122.820 0.059 0.000 2.425 93 A HA 0.523 4.847 4.320 0.007 0.000 0.242 93 A C 0.770 178.372 177.584 0.031 0.000 1.077 93 A CA 0.051 52.112 52.037 0.040 0.000 0.781 93 A CB 0.152 19.169 19.000 0.028 0.000 1.020 93 A HN 0.151 nan 8.150 nan 0.000 0.494 94 T N 1.964 116.533 114.554 0.024 0.000 2.916 94 T HA 0.415 4.769 4.350 0.007 0.000 0.303 94 T C 0.296 174.996 174.700 -0.000 0.000 1.025 94 T CA 0.685 62.793 62.100 0.013 0.000 1.142 94 T CB -0.356 68.520 68.868 0.013 0.000 0.947 94 T HN 0.577 nan 8.240 nan 0.000 0.544 95 I N 1.811 122.373 120.570 -0.014 0.000 2.509 95 I HA 0.650 4.824 4.170 0.007 0.000 0.293 95 I C -2.695 173.408 176.117 -0.025 0.000 1.020 95 I CA -3.235 58.051 61.300 -0.024 0.000 1.088 95 I CB 2.166 40.140 38.000 -0.043 0.000 1.267 95 I HN 0.312 nan 8.210 nan 0.000 0.430 96 P HA 0.054 nan 4.420 nan 0.000 0.274 96 P C -0.874 176.411 177.300 -0.023 0.000 1.237 96 P CA -0.261 62.829 63.100 -0.017 0.000 0.793 96 P CB 0.617 32.310 31.700 -0.012 0.000 0.977 97 Q N 0.301 120.089 119.800 -0.019 0.000 2.304 97 Q HA 0.181 4.526 4.340 0.007 0.000 0.301 97 Q C 1.082 177.070 176.000 -0.021 0.000 1.063 97 Q CA 1.469 57.260 55.803 -0.021 0.000 0.947 97 Q CB -0.599 28.131 28.738 -0.013 0.000 1.201 97 Q HN 0.858 nan 8.270 nan 0.000 0.389 98 G N 2.838 111.623 108.800 -0.025 0.000 2.217 98 G HA2 -0.238 3.726 3.960 0.007 0.000 0.246 98 G HA3 -0.238 3.726 3.960 0.007 0.000 0.246 98 G C -0.108 174.776 174.900 -0.027 0.000 0.990 98 G CA 0.278 45.365 45.100 -0.022 0.000 0.627 98 G HN 0.633 nan 8.290 nan 0.000 0.522 99 E N 0.065 120.245 120.200 -0.034 0.000 2.267 99 E HA 0.671 5.025 4.350 0.007 0.000 0.258 99 E C 0.044 176.610 176.600 -0.057 0.000 1.074 99 E CA -0.568 55.810 56.400 -0.037 0.000 0.915 99 E CB 0.868 30.549 29.700 -0.032 0.000 1.186 99 E HN 0.454 nan 8.360 nan 0.000 0.439 100 Q N 0.051 119.817 119.800 -0.057 0.000 2.495 100 Q HA 0.529 4.873 4.340 0.007 0.000 0.287 100 Q C -1.270 174.688 176.000 -0.071 0.000 1.078 100 Q CA -0.781 54.974 55.803 -0.080 0.000 0.793 100 Q CB 2.534 31.233 28.738 -0.064 0.000 1.459 100 Q HN 0.322 nan 8.270 nan 0.000 0.422 101 S N 0.127 115.771 115.700 -0.093 0.000 2.575 101 S HA 0.607 5.082 4.470 0.007 0.000 0.278 101 S C -1.407 173.171 174.600 -0.037 0.000 1.139 101 S CA -0.246 57.920 58.200 -0.056 0.000 0.954 101 S CB 1.898 65.067 63.200 -0.052 0.000 1.054 101 S HN 0.549 nan 8.310 nan 0.000 0.483 102 T N 2.492 117.042 114.554 -0.007 0.000 2.901 102 T HA 0.933 5.287 4.350 0.007 0.000 0.293 102 T C -0.094 174.613 174.700 0.013 0.000 1.084 102 T CA 0.417 62.522 62.100 0.008 0.000 1.008 102 T CB 1.379 70.243 68.868 -0.006 0.000 1.170 102 T HN 1.357 nan 8.240 nan 0.000 0.509 103 G N 2.114 110.915 108.800 0.000 0.000 2.317 103 G HA2 0.397 4.362 3.960 0.007 0.000 0.293 103 G HA3 0.397 4.362 3.960 0.007 0.000 0.293 103 G C -1.885 172.960 174.900 -0.093 0.000 1.287 103 G CA -0.794 44.291 45.100 -0.026 0.000 0.850 103 G HN 0.683 nan 8.290 nan 0.000 0.515 104 K N 0.012 120.325 120.400 -0.145 0.000 2.098 104 K HA 0.680 5.004 4.320 0.007 0.000 0.257 104 K C 0.230 176.565 176.600 -0.441 0.000 0.999 104 K CA -0.413 55.664 56.287 -0.349 0.000 0.924 104 K CB 1.504 33.715 32.500 -0.482 0.000 1.028 104 K HN 0.768 nan 8.250 nan 0.000 0.466 105 I N -1.609 118.568 120.570 -0.654 0.000 2.689 105 I HA 0.505 4.679 4.170 0.007 0.000 0.299 105 I C -1.095 174.427 176.117 -0.992 0.000 1.059 105 I CA -1.168 59.733 61.300 -0.664 0.000 1.055 105 I CB 1.530 39.161 38.000 -0.614 0.000 1.243 105 I HN 0.305 nan 8.210 nan 0.000 0.425 106 Y N 3.142 123.087 120.300 -0.592 0.000 2.562 106 Y HA 0.768 5.322 4.550 0.006 0.000 0.343 106 Y C -0.868 174.531 175.900 -0.835 0.000 1.025 106 Y CA -0.736 57.044 58.100 -0.535 0.000 1.082 106 Y CB 2.181 40.477 38.460 -0.273 0.000 1.264 106 Y HN 0.423 nan 8.280 nan 0.000 0.478 107 F N -0.121 119.945 119.950 0.193 0.000 2.613 107 F HA 0.314 4.845 4.527 0.006 0.000 0.310 107 F C -0.823 175.019 175.800 0.070 0.000 1.085 107 F CA -1.253 56.816 58.000 0.115 0.000 0.945 107 F CB 1.545 40.606 39.000 0.101 0.000 1.298 107 F HN 0.272 nan 8.300 nan 0.000 0.455 108 D N 2.001 122.519 120.400 0.198 0.000 2.443 108 D HA 0.345 4.989 4.640 0.007 0.000 0.221 108 D C -1.078 175.157 176.300 -0.109 0.000 1.097 108 D CA -0.095 53.968 54.000 0.104 0.000 0.865 108 D CB 1.168 42.078 40.800 0.183 0.000 1.034 108 D HN 0.229 nan 8.370 nan 0.000 0.511 109 V N 4.274 124.020 119.914 -0.281 0.000 2.389 109 V HA 0.176 4.300 4.120 0.007 0.000 0.264 109 V C 1.555 177.401 176.094 -0.413 0.000 1.049 109 V CA 0.092 61.879 62.300 -0.855 0.000 0.932 109 V CB 0.882 32.115 31.823 -0.982 0.000 1.011 109 V HN 0.721 nan 8.190 nan 0.000 0.475 110 T N 0.772 115.141 114.554 -0.308 0.000 3.054 110 T HA 0.401 4.756 4.350 0.007 0.000 0.255 110 T C 0.760 175.498 174.700 0.063 0.000 1.035 110 T CA 0.394 62.486 62.100 -0.014 0.000 0.941 110 T CB 0.640 69.564 68.868 0.095 0.000 1.026 110 T HN 0.715 nan 8.240 nan 0.000 0.533 111 G N 1.484 110.350 108.800 0.111 0.000 3.247 111 G HA2 0.670 4.635 3.960 0.007 0.000 0.199 111 G HA3 0.670 4.635 3.960 0.007 0.000 0.199 111 G C -2.792 172.161 174.900 0.088 0.000 1.172 111 G CA -1.363 43.822 45.100 0.143 0.000 0.844 111 G HN 0.129 nan 8.290 nan 0.000 0.619 112 P HA 0.248 nan 4.420 nan 0.000 0.268 112 P C -0.142 177.144 177.300 -0.023 0.000 1.208 112 P CA -0.003 63.117 63.100 0.033 0.000 0.777 112 P CB 0.615 32.328 31.700 0.021 0.000 0.875 113 S N 3.643 119.286 115.700 -0.095 0.000 2.549 113 S HA 0.208 4.682 4.470 0.007 0.000 0.283 113 S C -1.847 172.539 174.600 -0.356 0.000 1.320 113 S CA -0.591 57.407 58.200 -0.338 0.000 1.058 113 S CB -0.430 62.734 63.200 -0.061 0.000 0.882 113 S HN 0.426 nan 8.310 nan 0.000 0.498 114 P HA 0.290 nan 4.420 nan 0.000 0.279 114 P C 0.139 177.323 177.300 -0.193 0.000 1.252 114 P CA -0.411 62.489 63.100 -0.334 0.000 0.811 114 P CB 0.842 32.304 31.700 -0.396 0.000 1.035 115 T N -2.684 111.823 114.554 -0.079 0.000 3.130 115 T HA 0.425 4.780 4.350 0.007 0.000 0.288 115 T C 0.384 175.097 174.700 0.021 0.000 0.936 115 T CA -0.088 62.018 62.100 0.010 0.000 0.897 115 T CB -0.341 68.540 68.868 0.022 0.000 1.178 115 T HN 0.255 nan 8.240 nan 0.000 0.543 116 I N 1.057 121.618 120.570 -0.015 0.000 2.686 116 I HA 0.643 4.818 4.170 0.007 0.000 0.295 116 I C -1.155 174.963 176.117 0.002 0.000 1.114 116 I CA -1.469 59.846 61.300 0.026 0.000 1.038 116 I CB 2.924 40.929 38.000 0.008 0.000 1.238 116 I HN -0.132 nan 8.210 nan 0.000 0.420 117 V N 3.908 123.899 119.914 0.128 0.000 2.555 117 V HA 0.859 4.983 4.120 0.007 0.000 0.302 117 V C -0.276 176.038 176.094 0.367 0.000 1.038 117 V CA -0.461 61.931 62.300 0.152 0.000 0.887 117 V CB 1.745 33.615 31.823 0.079 0.000 0.991 117 V HN 0.827 nan 8.190 nan 0.000 0.434 118 A N 5.433 128.426 122.820 0.290 0.000 2.414 118 A HA 0.890 5.214 4.320 0.007 0.000 0.306 118 A C -0.815 176.910 177.584 0.234 0.000 1.054 118 A CA -0.674 51.512 52.037 0.248 0.000 0.724 118 A CB 1.599 20.648 19.000 0.082 0.000 1.267 118 A HN 0.773 nan 8.150 nan 0.000 0.418 119 M N 2.089 121.768 119.600 0.132 0.000 2.180 119 M HA 0.316 4.800 4.480 0.007 0.000 0.350 119 M C -0.307 175.908 176.300 -0.141 0.000 1.125 119 M CA -0.092 55.135 55.300 -0.123 0.000 1.031 119 M CB 1.214 33.611 32.600 -0.339 0.000 1.623 119 M HN 0.841 nan 8.290 nan 0.000 0.451 120 N N 1.690 120.299 118.700 -0.151 0.000 2.249 120 N HA 0.315 5.059 4.740 0.007 0.000 0.296 120 N C -0.275 175.136 175.510 -0.165 0.000 1.051 120 N CA -0.654 52.312 53.050 -0.140 0.000 0.815 120 N CB 1.149 39.581 38.487 -0.092 0.000 1.487 120 N HN 0.626 nan 8.380 nan 0.000 0.475 121 N N 2.868 121.471 118.700 -0.163 0.000 2.251 121 N HA 0.208 4.952 4.740 0.007 0.000 0.217 121 N C 0.992 176.427 175.510 -0.126 0.000 1.124 121 N CA 0.332 53.287 53.050 -0.157 0.000 0.843 121 N CB 0.484 38.876 38.487 -0.158 0.000 1.024 121 N HN 0.858 nan 8.380 nan 0.000 0.501 122 G N 0.110 108.843 108.800 -0.111 0.000 2.268 122 G HA2 -0.315 3.650 3.960 0.007 0.000 0.240 122 G HA3 -0.315 3.650 3.960 0.007 0.000 0.240 122 G C 0.915 175.774 174.900 -0.069 0.000 1.010 122 G CA 0.665 45.713 45.100 -0.086 0.000 0.618 122 G HN 0.274 nan 8.290 nan 0.000 0.516 123 M N 0.567 120.122 119.600 -0.075 0.000 2.657 123 M HA 0.317 4.801 4.480 0.007 0.000 0.262 123 M C 1.023 177.288 176.300 -0.058 0.000 1.213 123 M CA 1.739 57.003 55.300 -0.059 0.000 1.182 123 M CB -0.347 32.219 32.600 -0.057 0.000 1.303 123 M HN 0.720 nan 8.290 nan 0.000 0.501 124 E N -0.459 119.693 120.200 -0.080 0.000 2.422 124 E HA 0.256 4.610 4.350 0.007 0.000 0.280 124 E C -1.751 174.789 176.600 -0.100 0.000 1.091 124 E CA -0.797 55.561 56.400 -0.070 0.000 0.849 124 E CB 0.844 30.516 29.700 -0.046 0.000 1.353 124 E HN -0.176 nan 8.360 nan 0.000 0.449 125 D N 1.016 121.371 120.400 -0.074 0.000 2.390 125 D HA 0.219 4.863 4.640 0.007 0.000 0.249 125 D C 0.533 176.761 176.300 -0.119 0.000 1.144 125 D CA 0.059 54.009 54.000 -0.083 0.000 0.880 125 D CB 1.369 42.141 40.800 -0.048 0.000 1.182 125 D HN 0.411 nan 8.370 nan 0.000 0.451 126 L N 1.407 122.516 121.223 -0.191 0.000 2.349 126 L HA 0.259 4.603 4.340 0.007 0.000 0.200 126 L C 0.436 177.232 176.870 -0.123 0.000 1.064 126 L CA 0.369 55.025 54.840 -0.307 0.000 0.821 126 L CB 0.179 41.991 42.059 -0.413 0.000 1.027 126 L HN 0.152 nan 8.230 nan 0.000 0.476 127 L N 0.447 121.565 121.223 -0.175 0.000 2.431 127 L HA 0.540 4.884 4.340 0.007 0.000 0.266 127 L C -1.165 175.465 176.870 -0.399 0.000 0.978 127 L CA -0.324 54.309 54.840 -0.344 0.000 0.822 127 L CB 2.898 44.678 42.059 -0.466 0.000 1.310 127 L HN -0.057 nan 8.230 nan 0.000 0.409 128 I N 1.407 121.670 120.570 -0.513 0.000 2.533 128 I HA 0.375 4.549 4.170 0.007 0.000 0.290 128 I C -1.197 174.712 176.117 -0.346 0.000 1.056 128 I CA -0.424 60.728 61.300 -0.248 0.000 1.057 128 I CB 2.309 40.245 38.000 -0.106 0.000 1.240 128 I HN 0.442 nan 8.210 nan 0.000 0.423 129 W N 5.974 127.300 121.300 0.043 0.000 2.417 129 W HA 0.440 5.104 4.660 0.007 0.000 0.315 129 W C -0.197 176.336 176.519 0.023 0.000 1.045 129 W CA -0.468 56.904 57.345 0.044 0.000 1.221 129 W CB 1.957 31.453 29.460 0.060 0.000 1.309 129 W HN 0.547 nan 8.180 nan 0.000 0.453 130 E N 2.619 122.933 120.200 0.191 0.000 2.378 130 E HA 0.629 4.983 4.350 0.007 0.000 0.265 130 E C -2.672 173.991 176.600 0.106 0.000 0.932 130 E CA -2.260 54.209 56.400 0.116 0.000 0.795 130 E CB 1.961 31.696 29.700 0.058 0.000 1.296 130 E HN -0.066 nan 8.360 nan 0.000 0.438 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.141 63.100 0.069 0.000 0.800 131 P CB 0.000 31.733 31.700 0.054 0.000 0.726