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 3hhq_1_M DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLEES 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.310 176.300 0.017 0.000 2.045 6 D CA 0.000 54.011 54.000 0.019 0.000 0.868 6 D CB 0.000 40.810 40.800 0.016 0.000 0.688 7 K N -0.226 120.182 120.400 0.014 0.000 2.919 7 K HA 0.294 4.614 4.320 -0.001 0.000 0.104 7 K C -1.688 174.918 176.600 0.009 0.000 1.154 7 K CA 0.195 56.491 56.287 0.015 0.000 1.013 7 K CB 0.372 32.881 32.500 0.015 0.000 1.059 7 K HN 0.444 nan 8.250 nan 0.000 0.336 8 V N 2.390 122.306 119.914 0.003 0.000 2.495 8 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 8 V C -0.543 175.538 176.094 -0.023 0.000 1.031 8 V CA -0.901 61.394 62.300 -0.008 0.000 0.871 8 V CB 1.558 33.381 31.823 -0.000 0.000 0.988 8 V HN 0.250 nan 8.190 nan 0.000 0.432 9 L N 6.387 127.571 121.223 -0.065 0.000 2.264 9 L HA 0.501 4.840 4.340 -0.001 0.000 0.287 9 L C 0.017 176.845 176.870 -0.070 0.000 1.039 9 L CA 0.010 54.785 54.840 -0.109 0.000 0.829 9 L CB 0.615 42.501 42.059 -0.288 0.000 1.211 9 L HN 0.493 nan 8.230 nan 0.000 0.427 10 K N 6.776 127.176 120.400 0.002 0.000 2.276 10 K HA 0.413 4.732 4.320 -0.001 0.000 0.285 10 K C -0.853 175.784 176.600 0.060 0.000 1.062 10 K CA -0.617 55.683 56.287 0.020 0.000 0.918 10 K CB 1.377 33.895 32.500 0.031 0.000 1.055 10 K HN 0.490 nan 8.250 nan 0.000 0.477 11 I N 2.891 123.480 120.570 0.031 0.000 2.354 11 I HA 0.192 4.362 4.170 -0.001 0.000 0.292 11 I C 0.193 176.334 176.117 0.040 0.000 0.989 11 I CA -0.432 60.904 61.300 0.060 0.000 1.188 11 I CB 1.333 39.343 38.000 0.017 0.000 1.342 11 I HN 0.582 nan 8.210 nan 0.000 0.457 12 Q N 6.665 126.493 119.800 0.048 0.000 2.322 12 Q HA 0.529 4.868 4.340 -0.001 0.000 0.265 12 Q C -1.671 174.340 176.000 0.017 0.000 0.985 12 Q CA -0.693 55.118 55.803 0.014 0.000 0.849 12 Q CB 1.908 30.640 28.738 -0.011 0.000 1.274 12 Q HN 0.594 nan 8.270 nan 0.000 0.449 13 L N 4.713 125.940 121.223 0.007 0.000 2.265 13 L HA 0.403 4.743 4.340 -0.001 0.000 0.288 13 L C 1.198 178.066 176.870 -0.003 0.000 1.058 13 L CA -0.255 54.588 54.840 0.006 0.000 0.809 13 L CB 0.973 43.030 42.059 -0.002 0.000 1.179 13 L HN 0.668 nan 8.230 nan 0.000 0.429 14 R N 0.958 121.457 120.500 -0.002 0.000 2.246 14 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 14 R C 0.383 176.678 176.300 -0.007 0.000 0.984 14 R CA 0.367 56.461 56.100 -0.010 0.000 1.015 14 R CB 0.459 30.751 30.300 -0.014 0.000 0.930 14 R HN 0.814 nan 8.270 nan 0.000 0.475 15 S N -2.685 113.013 115.700 -0.003 0.000 2.705 15 S HA 0.478 4.947 4.470 -0.001 0.000 0.280 15 S C 0.299 174.895 174.600 -0.007 0.000 1.174 15 S CA -0.478 57.719 58.200 -0.004 0.000 0.823 15 S CB 1.518 64.718 63.200 -0.001 0.000 1.162 15 S HN -0.030 nan 8.310 nan 0.000 0.487 16 A N 0.779 123.594 122.820 -0.008 0.000 2.168 16 A HA 0.187 4.506 4.320 -0.001 0.000 0.215 16 A C 1.844 179.421 177.584 -0.013 0.000 1.152 16 A CA 1.380 53.410 52.037 -0.012 0.000 0.716 16 A CB -1.146 17.848 19.000 -0.011 0.000 0.794 16 A HN 0.797 nan 8.150 nan 0.000 0.465 17 S N -0.043 115.654 115.700 -0.006 0.000 2.461 17 S HA 0.314 4.784 4.470 -0.001 0.000 0.228 17 S C 1.178 175.778 174.600 0.000 0.000 1.005 17 S CA 0.354 58.553 58.200 -0.001 0.000 0.942 17 S CB -0.281 62.924 63.200 0.009 0.000 0.776 17 S HN 0.743 nan 8.310 nan 0.000 0.514 18 A N 1.595 124.415 122.820 -0.000 0.000 2.425 18 A HA 0.512 4.831 4.320 -0.001 0.000 0.242 18 A C 0.254 177.813 177.584 -0.040 0.000 1.077 18 A CA 0.137 52.178 52.037 0.006 0.000 0.781 18 A CB 0.226 19.236 19.000 0.017 0.000 1.020 18 A HN 0.205 nan 8.150 nan 0.000 0.494 19 T N 1.182 115.696 114.554 -0.066 0.000 2.848 19 T HA 0.419 4.768 4.350 -0.001 0.000 0.285 19 T C -0.305 174.312 174.700 -0.139 0.000 0.995 19 T CA -0.393 61.573 62.100 -0.223 0.000 0.970 19 T CB 1.297 69.791 68.868 -0.623 0.000 0.976 19 T HN 0.485 nan 8.240 nan 0.000 0.441 20 V N 6.053 125.896 119.914 -0.119 0.000 2.540 20 V HA 0.124 4.243 4.120 -0.001 0.000 0.297 20 V C -1.859 174.239 176.094 0.007 0.000 1.024 20 V CA -1.241 61.035 62.300 -0.040 0.000 1.105 20 V CB -0.071 31.728 31.823 -0.039 0.000 0.938 20 V HN 0.728 nan 8.190 nan 0.000 0.482 21 P HA 0.095 nan 4.420 nan 0.000 0.266 21 P C -0.188 177.249 177.300 0.227 0.000 1.186 21 P CA 0.333 63.550 63.100 0.195 0.000 0.767 21 P CB 0.217 31.943 31.700 0.043 0.000 0.820 22 T N -0.515 114.242 114.554 0.338 0.000 2.876 22 T HA 0.643 4.992 4.350 -0.001 0.000 0.289 22 T C -0.924 173.899 174.700 0.206 0.000 1.014 22 T CA -1.032 61.228 62.100 0.266 0.000 0.986 22 T CB 1.866 70.872 68.868 0.230 0.000 1.021 22 T HN 0.416 nan 8.240 nan 0.000 0.458 23 K N 1.371 121.838 120.400 0.112 0.000 2.443 23 K HA 0.644 4.963 4.320 -0.001 0.000 0.252 23 K C 0.810 177.377 176.600 -0.055 0.000 0.933 23 K CA -0.820 55.405 56.287 -0.102 0.000 0.792 23 K CB 1.546 33.769 32.500 -0.462 0.000 1.185 23 K HN 0.723 nan 8.250 nan 0.000 0.425 24 G N 1.830 110.590 108.800 -0.066 0.000 2.607 24 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.215 24 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.215 24 G C 0.280 175.153 174.900 -0.045 0.000 1.275 24 G CA 0.415 45.493 45.100 -0.036 0.000 0.842 24 G HN 0.664 nan 8.290 nan 0.000 0.555 25 S N 0.279 115.942 115.700 -0.061 0.000 2.584 25 S HA 0.509 4.978 4.470 -0.001 0.000 0.273 25 S C 1.699 176.257 174.600 -0.070 0.000 1.311 25 S CA 0.504 58.671 58.200 -0.055 0.000 1.034 25 S CB 1.575 64.743 63.200 -0.052 0.000 0.939 25 S HN 0.894 nan 8.310 nan 0.000 0.513 26 A N 3.041 125.832 122.820 -0.049 0.000 1.927 26 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 26 A C 2.257 179.805 177.584 -0.060 0.000 1.185 26 A CA 2.556 54.566 52.037 -0.045 0.000 0.639 26 A CB -1.791 17.193 19.000 -0.027 0.000 0.820 26 A HN 1.295 nan 8.150 nan 0.000 0.451 27 T N -3.057 111.461 114.554 -0.061 0.000 3.060 27 T HA 0.560 4.910 4.350 -0.001 0.000 0.249 27 T C 0.832 175.481 174.700 -0.085 0.000 1.079 27 T CA 0.468 62.531 62.100 -0.062 0.000 1.013 27 T CB -0.523 68.319 68.868 -0.043 0.000 0.975 27 T HN 0.873 nan 8.240 nan 0.000 0.518 28 A N 1.160 123.916 122.820 -0.107 0.000 2.603 28 A HA 0.548 4.867 4.320 -0.001 0.000 0.235 28 A C 1.884 179.368 177.584 -0.168 0.000 1.035 28 A CA 0.352 52.310 52.037 -0.132 0.000 0.755 28 A CB -0.362 18.546 19.000 -0.153 0.000 0.954 28 A HN 0.667 nan 8.150 nan 0.000 0.511 29 A N 2.803 125.541 122.820 -0.137 0.000 1.898 29 A HA 0.371 4.691 4.320 -0.001 0.000 0.216 29 A C 1.348 178.822 177.584 -0.184 0.000 1.181 29 A CA 1.772 53.733 52.037 -0.127 0.000 0.620 29 A CB -0.595 18.353 19.000 -0.087 0.000 0.819 29 A HN 1.806 nan 8.150 nan 0.000 0.442 30 G N -2.944 105.726 108.800 -0.217 0.000 2.569 30 G HA2 0.543 4.503 3.960 -0.001 0.000 0.300 30 G HA3 0.543 4.503 3.960 -0.001 0.000 0.300 30 G C -1.362 173.340 174.900 -0.330 0.000 1.269 30 G CA -0.637 44.338 45.100 -0.208 0.000 0.959 30 G HN 0.113 nan 8.290 nan 0.000 0.478 31 Y N 0.651 120.906 120.300 -0.074 0.000 2.330 31 Y HA 0.266 4.815 4.550 -0.001 0.000 0.336 31 Y C 0.394 176.269 175.900 -0.042 0.000 1.036 31 Y CA -0.791 57.278 58.100 -0.051 0.000 1.125 31 Y CB 1.364 39.778 38.460 -0.077 0.000 1.194 31 Y HN 0.319 nan 8.280 nan 0.000 0.469 32 D N 3.578 124.045 120.400 0.112 0.000 2.455 32 D HA 0.096 4.736 4.640 -0.001 0.000 0.241 32 D C -0.226 176.089 176.300 0.026 0.000 1.138 32 D CA 0.513 54.498 54.000 -0.026 0.000 0.877 32 D CB 1.137 41.849 40.800 -0.146 0.000 1.187 32 D HN 0.241 nan 8.370 nan 0.000 0.451 33 I N 2.418 122.946 120.570 -0.070 0.000 2.404 33 I HA 0.244 4.413 4.170 -0.001 0.000 0.293 33 I C -0.240 175.828 176.117 -0.082 0.000 0.992 33 I CA -0.703 60.629 61.300 0.053 0.000 1.149 33 I CB 0.563 38.614 38.000 0.084 0.000 1.315 33 I HN 0.234 nan 8.210 nan 0.000 0.446 34 Y N 3.110 123.448 120.300 0.063 0.000 2.429 34 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 34 Y C 0.694 176.624 175.900 0.049 0.000 1.004 34 Y CA -1.034 57.098 58.100 0.052 0.000 1.075 34 Y CB 1.784 40.269 38.460 0.042 0.000 1.214 34 Y HN 0.653 nan 8.280 nan 0.000 0.455 35 A N 1.053 123.976 122.820 0.172 0.000 2.462 35 A HA 0.313 4.633 4.320 -0.001 0.000 0.243 35 A C 0.847 178.499 177.584 0.114 0.000 1.076 35 A CA 0.287 52.392 52.037 0.113 0.000 0.773 35 A CB 0.030 19.070 19.000 0.067 0.000 1.010 35 A HN 0.910 nan 8.150 nan 0.000 0.493 36 S N 0.339 116.087 115.700 0.080 0.000 2.559 36 S HA 0.295 4.765 4.470 -0.001 0.000 0.226 36 S C 0.205 174.826 174.600 0.036 0.000 1.000 36 S CA 0.215 58.449 58.200 0.057 0.000 0.948 36 S CB -0.086 63.144 63.200 0.050 0.000 0.870 36 S HN 0.880 nan 8.310 nan 0.000 0.497 37 Q N 0.856 120.676 119.800 0.032 0.000 2.309 37 Q HA 0.359 4.698 4.340 -0.001 0.000 0.273 37 Q C -2.137 173.868 176.000 0.009 0.000 1.040 37 Q CA -0.581 55.232 55.803 0.018 0.000 0.834 37 Q CB 1.370 30.119 28.738 0.017 0.000 1.345 37 Q HN 0.070 nan 8.270 nan 0.000 0.414 38 D N 2.898 123.297 120.400 -0.002 0.000 2.488 38 D HA 0.288 4.927 4.640 -0.001 0.000 0.238 38 D C -0.547 175.742 176.300 -0.018 0.000 1.138 38 D CA 0.833 54.822 54.000 -0.018 0.000 0.873 38 D CB 0.602 41.390 40.800 -0.021 0.000 1.183 38 D HN 0.550 nan 8.370 nan 0.000 0.458 39 I N 0.307 120.858 120.570 -0.032 0.000 2.842 39 I HA 0.176 4.345 4.170 -0.001 0.000 0.297 39 I C -1.129 174.962 176.117 -0.043 0.000 1.380 39 I CA -0.431 60.855 61.300 -0.023 0.000 1.018 39 I CB 2.043 40.042 38.000 -0.002 0.000 1.311 39 I HN 0.112 nan 8.210 nan 0.000 0.439 40 T N 7.037 121.577 114.554 -0.022 0.000 2.799 40 T HA 0.503 4.852 4.350 -0.001 0.000 0.286 40 T C -0.079 174.645 174.700 0.041 0.000 0.973 40 T CA -0.387 61.706 62.100 -0.012 0.000 1.035 40 T CB 0.896 69.759 68.868 -0.009 0.000 0.932 40 T HN 0.230 nan 8.240 nan 0.000 0.469 41 I N 5.393 126.023 120.570 0.100 0.000 2.301 41 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 41 I C -2.264 173.925 176.117 0.120 0.000 1.046 41 I CA -3.389 57.989 61.300 0.131 0.000 1.282 41 I CB 0.066 38.185 38.000 0.199 0.000 1.409 41 I HN 0.264 nan 8.210 nan 0.000 0.484 42 P HA 0.109 nan 4.420 nan 0.000 0.269 42 P C -0.096 177.244 177.300 0.066 0.000 1.215 42 P CA -0.305 62.834 63.100 0.065 0.000 0.780 42 P CB 0.636 32.363 31.700 0.045 0.000 0.898 43 A N 3.805 126.659 122.820 0.057 0.000 2.531 43 A HA 0.224 4.543 4.320 -0.001 0.000 0.236 43 A C 0.884 178.482 177.584 0.022 0.000 1.062 43 A CA 0.168 52.232 52.037 0.046 0.000 0.760 43 A CB -0.842 18.183 19.000 0.041 0.000 0.995 43 A HN 0.678 nan 8.150 nan 0.000 0.501 44 M N -0.510 119.091 119.600 0.001 0.000 2.576 44 M HA -0.186 4.294 4.480 -0.001 0.000 0.200 44 M C 0.497 176.776 176.300 -0.035 0.000 0.487 44 M CA 1.334 56.610 55.300 -0.040 0.000 0.553 44 M CB -2.608 29.976 32.600 -0.028 0.000 2.042 44 M HN 1.217 nan 8.290 nan 0.000 0.758 45 G N -0.616 108.186 108.800 0.004 0.000 3.135 45 G HA2 0.737 4.696 3.960 -0.001 0.000 0.278 45 G HA3 0.737 4.696 3.960 -0.001 0.000 0.278 45 G C -1.172 173.803 174.900 0.126 0.000 1.302 45 G CA -0.274 44.856 45.100 0.049 0.000 0.880 45 G HN 0.316 nan 8.290 nan 0.000 0.574 46 Q N -1.428 118.448 119.800 0.128 0.000 2.416 46 Q HA 0.598 4.937 4.340 -0.001 0.000 0.281 46 Q C -0.904 175.130 176.000 0.057 0.000 1.067 46 Q CA -0.767 55.124 55.803 0.147 0.000 0.809 46 Q CB 2.261 31.143 28.738 0.239 0.000 1.418 46 Q HN 1.070 nan 8.270 nan 0.000 0.411 47 G N 1.250 110.047 108.800 -0.005 0.000 2.649 47 G HA2 0.650 4.609 3.960 -0.001 0.000 0.290 47 G HA3 0.650 4.609 3.960 -0.001 0.000 0.290 47 G C -1.867 173.004 174.900 -0.047 0.000 1.426 47 G CA -0.750 44.345 45.100 -0.007 0.000 0.794 47 G HN 0.416 nan 8.290 nan 0.000 0.483 48 M N 0.850 120.436 119.600 -0.022 0.000 2.142 48 M HA 0.459 4.939 4.480 -0.001 0.000 0.299 48 M C -0.466 175.834 176.300 -0.001 0.000 0.960 48 M CA -0.533 54.751 55.300 -0.026 0.000 0.920 48 M CB 1.972 34.562 32.600 -0.017 0.000 1.541 48 M HN 0.223 nan 8.290 nan 0.000 0.429 49 V N 2.581 122.498 119.914 0.006 0.000 2.370 49 V HA 0.465 4.585 4.120 -0.001 0.000 0.279 49 V C 0.085 176.200 176.094 0.035 0.000 1.029 49 V CA -0.803 61.512 62.300 0.025 0.000 0.870 49 V CB 1.323 33.170 31.823 0.039 0.000 0.984 49 V HN 0.883 nan 8.190 nan 0.000 0.451 50 S N 3.192 118.913 115.700 0.035 0.000 2.549 50 S HA 0.164 4.634 4.470 -0.001 0.000 0.283 50 S C 1.261 175.896 174.600 0.059 0.000 1.320 50 S CA 0.173 58.398 58.200 0.042 0.000 1.058 50 S CB 1.089 64.309 63.200 0.032 0.000 0.882 50 S HN 1.025 nan 8.310 nan 0.000 0.498 51 T N -1.809 112.789 114.554 0.072 0.000 2.978 51 T HA 0.154 4.504 4.350 -0.001 0.000 0.248 51 T C 0.238 174.984 174.700 0.077 0.000 1.018 51 T CA 0.090 62.248 62.100 0.097 0.000 1.026 51 T CB -0.181 68.766 68.868 0.131 0.000 1.032 51 T HN 0.597 nan 8.240 nan 0.000 0.485 52 D N 1.777 122.210 120.400 0.055 0.000 2.870 52 D HA -0.127 4.513 4.640 -0.001 0.000 0.228 52 D C 0.024 176.348 176.300 0.039 0.000 1.147 52 D CA 1.075 55.095 54.000 0.034 0.000 0.757 52 D CB -1.534 39.282 40.800 0.026 0.000 1.091 52 D HN 0.788 nan 8.370 nan 0.000 0.429 53 I N -3.470 117.138 120.570 0.063 0.000 2.797 53 I HA 0.660 4.829 4.170 -0.001 0.000 0.307 53 I C -0.008 176.121 176.117 0.020 0.000 1.033 53 I CA -0.651 60.693 61.300 0.073 0.000 1.071 53 I CB 2.371 40.467 38.000 0.159 0.000 1.255 53 I HN -0.228 nan 8.210 nan 0.000 0.445 54 S N 2.536 118.225 115.700 -0.018 0.000 2.634 54 S HA 0.883 5.352 4.470 -0.001 0.000 0.296 54 S C -0.911 173.653 174.600 -0.061 0.000 1.104 54 S CA -0.588 57.509 58.200 -0.172 0.000 0.920 54 S CB 1.797 64.878 63.200 -0.199 0.000 1.111 54 S HN 0.705 nan 8.310 nan 0.000 0.493 55 F N -1.709 118.239 119.950 -0.003 0.000 2.693 55 F HA 0.704 5.230 4.527 -0.001 0.000 0.309 55 F C -1.002 174.802 175.800 0.005 0.000 1.129 55 F CA -0.851 57.142 58.000 -0.011 0.000 0.948 55 F CB 1.215 40.203 39.000 -0.021 0.000 1.315 55 F HN 0.332 nan 8.300 nan 0.000 0.447 56 T N 2.904 117.618 114.554 0.267 0.000 2.809 56 T HA 0.528 4.878 4.350 -0.001 0.000 0.296 56 T C -0.152 174.663 174.700 0.192 0.000 1.015 56 T CA -0.680 61.530 62.100 0.183 0.000 0.954 56 T CB 0.965 69.883 68.868 0.082 0.000 0.950 56 T HN 0.805 nan 8.240 nan 0.000 0.450 57 V N 2.759 122.811 119.914 0.230 0.000 3.051 57 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 57 V C -2.448 173.691 176.094 0.076 0.000 1.083 57 V CA -2.213 60.162 62.300 0.125 0.000 1.104 57 V CB -0.343 31.566 31.823 0.143 0.000 1.027 57 V HN 0.470 nan 8.190 nan 0.000 0.483 58 P HA 0.106 nan 4.420 nan 0.000 0.268 58 P C -0.102 177.229 177.300 0.051 0.000 1.208 58 P CA -0.122 63.000 63.100 0.037 0.000 0.777 58 P CB 0.265 31.980 31.700 0.024 0.000 0.875 59 V N 2.245 122.186 119.914 0.045 0.000 2.694 59 V HA 0.207 4.326 4.120 -0.001 0.000 0.306 59 V C 1.642 177.765 176.094 0.049 0.000 1.054 59 V CA 2.286 64.614 62.300 0.047 0.000 1.161 59 V CB -0.366 31.478 31.823 0.036 0.000 0.916 59 V HN 1.034 nan 8.190 nan 0.000 0.490 60 G N 3.511 112.346 108.800 0.059 0.000 2.175 60 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 60 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 60 G C 0.245 175.191 174.900 0.077 0.000 0.982 60 G CA 0.511 45.647 45.100 0.060 0.000 0.641 60 G HN 1.327 nan 8.290 nan 0.000 0.527 61 T N -2.011 112.598 114.554 0.091 0.000 2.864 61 T HA 0.787 5.137 4.350 -0.001 0.000 0.289 61 T C -0.452 174.368 174.700 0.200 0.000 1.082 61 T CA -0.257 61.905 62.100 0.103 0.000 1.009 61 T CB 2.518 71.401 68.868 0.026 0.000 1.234 61 T HN 1.534 nan 8.240 nan 0.000 0.526 62 Y N -1.253 119.085 120.300 0.064 0.000 2.602 62 Y HA 0.830 5.379 4.550 -0.001 0.000 0.342 62 Y C -0.003 175.961 175.900 0.107 0.000 1.029 62 Y CA -1.651 56.502 58.100 0.088 0.000 1.080 62 Y CB 0.847 39.349 38.460 0.070 0.000 1.284 62 Y HN 0.976 nan 8.280 nan 0.000 0.485 63 G N 2.208 111.112 108.800 0.173 0.000 2.333 63 G HA2 0.401 4.360 3.960 -0.001 0.000 0.290 63 G HA3 0.401 4.360 3.960 -0.001 0.000 0.290 63 G C -0.983 173.933 174.900 0.026 0.000 1.150 63 G CA -0.944 44.198 45.100 0.069 0.000 0.895 63 G HN 0.774 nan 8.290 nan 0.000 0.444 64 R N 3.213 123.592 120.500 -0.201 0.000 2.207 64 R HA 0.245 4.584 4.340 -0.001 0.000 0.334 64 R C -0.150 176.174 176.300 0.041 0.000 1.013 64 R CA -0.867 55.218 56.100 -0.026 0.000 0.858 64 R CB 0.582 30.820 30.300 -0.104 0.000 1.094 64 R HN 0.275 nan 8.270 nan 0.000 0.457 65 I N 4.628 125.263 120.570 0.107 0.000 2.311 65 I HA 0.164 4.333 4.170 -0.001 0.000 0.297 65 I C 0.503 176.653 176.117 0.055 0.000 1.131 65 I CA 0.095 61.448 61.300 0.088 0.000 1.289 65 I CB -0.101 37.962 38.000 0.105 0.000 1.446 65 I HN 0.593 nan 8.210 nan 0.000 0.524 66 A N 10.124 132.962 122.820 0.030 0.000 2.294 66 A HA 0.864 5.183 4.320 -0.001 0.000 0.330 66 A C -2.437 175.149 177.584 0.003 0.000 1.133 66 A CA -1.449 50.598 52.037 0.017 0.000 0.836 66 A CB 0.922 19.923 19.000 0.001 0.000 1.190 66 A HN 0.418 nan 8.150 nan 0.000 0.492 67 P HA 0.198 nan 4.420 nan 0.000 0.279 67 P C -0.861 176.422 177.300 -0.029 0.000 1.239 67 P CA -0.284 62.807 63.100 -0.015 0.000 0.789 67 P CB 0.636 32.330 31.700 -0.011 0.000 0.933 68 R N 1.992 122.469 120.500 -0.039 0.000 2.442 68 R HA 0.122 4.461 4.340 -0.001 0.000 0.291 68 R C 1.465 177.736 176.300 -0.049 0.000 1.069 68 R CA -0.078 55.995 56.100 -0.046 0.000 1.022 68 R CB -0.051 30.219 30.300 -0.049 0.000 0.976 68 R HN 0.526 nan 8.270 nan 0.000 0.443 69 S N 2.429 118.103 115.700 -0.044 0.000 2.370 69 S HA -0.151 4.318 4.470 -0.001 0.000 0.226 69 S C 1.995 176.568 174.600 -0.046 0.000 1.033 69 S CA 1.517 59.691 58.200 -0.043 0.000 1.011 69 S CB -0.165 63.013 63.200 -0.036 0.000 0.852 69 S HN 0.899 nan 8.310 nan 0.000 0.457 70 G N 2.149 110.924 108.800 -0.041 0.000 2.459 70 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 70 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 70 G C 1.226 176.093 174.900 -0.055 0.000 1.183 70 G CA 1.078 46.157 45.100 -0.035 0.000 0.776 70 G HN 0.430 nan 8.290 nan 0.000 0.552 71 L N 1.431 122.606 121.223 -0.081 0.000 2.141 71 L HA 0.162 4.501 4.340 -0.001 0.000 0.209 71 L C 3.219 179.983 176.870 -0.176 0.000 1.094 71 L CA 1.470 56.206 54.840 -0.172 0.000 0.763 71 L CB -0.909 41.004 42.059 -0.243 0.000 0.908 71 L HN 0.256 nan 8.230 nan 0.000 0.437 72 A N -0.163 122.588 122.820 -0.114 0.000 1.865 72 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 72 A C 2.423 179.957 177.584 -0.083 0.000 1.191 72 A CA 2.250 54.230 52.037 -0.094 0.000 0.623 72 A CB -1.085 17.872 19.000 -0.071 0.000 0.826 72 A HN 0.175 nan 8.150 nan 0.000 0.444 73 V N -0.157 119.717 119.914 -0.067 0.000 2.261 73 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 73 V C 2.417 178.484 176.094 -0.044 0.000 1.047 73 V CA 2.550 64.821 62.300 -0.049 0.000 1.015 73 V CB -0.617 31.184 31.823 -0.037 0.000 0.642 73 V HN 0.578 nan 8.190 nan 0.000 0.446 74 K N -0.419 119.951 120.400 -0.049 0.000 2.323 74 K HA 0.117 4.437 4.320 -0.001 0.000 0.197 74 K C 1.282 177.860 176.600 -0.037 0.000 1.043 74 K CA 0.602 56.873 56.287 -0.027 0.000 0.997 74 K CB 0.121 32.617 32.500 -0.008 0.000 0.807 74 K HN 0.425 nan 8.250 nan 0.000 0.497 75 N N -0.616 118.018 118.700 -0.110 0.000 2.143 75 N HA 0.047 4.786 4.740 -0.001 0.000 0.222 75 N C 0.463 175.874 175.510 -0.164 0.000 1.264 75 N CA 0.702 53.642 53.050 -0.184 0.000 0.897 75 N CB 1.826 40.008 38.487 -0.508 0.000 1.092 75 N HN 0.226 nan 8.380 nan 0.000 0.516 76 G N 1.693 110.435 108.800 -0.097 0.000 2.160 76 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.251 76 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.251 76 G C -0.097 174.821 174.900 0.031 0.000 1.008 76 G CA -0.090 45.005 45.100 -0.009 0.000 0.724 76 G HN 0.227 nan 8.290 nan 0.000 0.514 77 I N 0.289 120.803 120.570 -0.092 0.000 2.331 77 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 77 I C 0.391 176.518 176.117 0.016 0.000 0.998 77 I CA -0.488 60.772 61.300 -0.067 0.000 1.267 77 I CB 1.482 39.308 38.000 -0.291 0.000 1.386 77 I HN 0.281 nan 8.210 nan 0.000 0.476 78 Q N 4.717 124.607 119.800 0.149 0.000 2.309 78 Q HA 0.414 4.753 4.340 -0.001 0.000 0.264 78 Q C -0.501 175.562 176.000 0.105 0.000 1.008 78 Q CA -0.575 55.326 55.803 0.164 0.000 0.853 78 Q CB 1.661 30.599 28.738 0.333 0.000 1.314 78 Q HN 0.769 nan 8.270 nan 0.000 0.448 79 T N 0.485 115.070 114.554 0.051 0.000 2.897 79 T HA 0.720 5.070 4.350 -0.001 0.000 0.294 79 T C 0.504 175.197 174.700 -0.012 0.000 1.004 79 T CA -0.300 61.783 62.100 -0.028 0.000 1.106 79 T CB 1.239 70.106 68.868 -0.002 0.000 0.949 79 T HN 0.635 nan 8.240 nan 0.000 0.520 80 G N 0.139 108.802 108.800 -0.227 0.000 2.753 80 G HA2 0.665 4.624 3.960 -0.001 0.000 0.285 80 G HA3 0.665 4.624 3.960 -0.001 0.000 0.285 80 G C 0.601 175.481 174.900 -0.033 0.000 1.344 80 G CA -0.441 44.592 45.100 -0.112 0.000 1.050 80 G HN 1.377 nan 8.290 nan 0.000 0.532 81 A N -1.312 121.527 122.820 0.031 0.000 5.328 81 A HA 0.197 4.516 4.320 -0.001 0.000 0.346 81 A C 2.366 179.971 177.584 0.035 0.000 1.675 81 A CA 3.705 55.752 52.037 0.018 0.000 0.717 81 A CB -1.402 17.581 19.000 -0.029 0.000 1.467 81 A HN 2.916 nan 8.150 nan 0.000 0.409 82 G N -4.320 104.497 108.800 0.029 0.000 2.176 82 G HA2 0.098 4.057 3.960 -0.001 0.000 0.232 82 G HA3 0.098 4.057 3.960 -0.001 0.000 0.232 82 G C 0.311 175.307 174.900 0.160 0.000 0.986 82 G CA 0.712 45.862 45.100 0.082 0.000 0.643 82 G HN 1.947 nan 8.290 nan 0.000 0.522 83 V N 2.079 122.061 119.914 0.113 0.000 2.304 83 V HA 0.475 4.594 4.120 -0.001 0.000 0.262 83 V C 0.590 176.737 176.094 0.089 0.000 1.061 83 V CA -0.562 61.824 62.300 0.144 0.000 0.872 83 V CB 1.391 33.167 31.823 -0.078 0.000 1.077 83 V HN 0.260 nan 8.190 nan 0.000 0.480 84 V N 4.837 124.886 119.914 0.226 0.000 2.348 84 V HA 0.264 4.383 4.120 -0.001 0.000 0.270 84 V C 0.370 176.603 176.094 0.231 0.000 1.037 84 V CA -0.707 61.682 62.300 0.148 0.000 0.872 84 V CB 0.907 32.864 31.823 0.222 0.000 1.002 84 V HN 0.735 nan 8.190 nan 0.000 0.464 85 D N 3.568 124.040 120.400 0.121 0.000 2.382 85 D HA 0.063 4.702 4.640 -0.001 0.000 0.240 85 D C 1.155 177.565 176.300 0.182 0.000 1.146 85 D CA -0.191 53.893 54.000 0.141 0.000 0.897 85 D CB 1.317 42.163 40.800 0.076 0.000 1.197 85 D HN 0.406 nan 8.370 nan 0.000 0.432 86 R N 0.848 121.447 120.500 0.164 0.000 2.200 86 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 86 R C 0.750 177.115 176.300 0.109 0.000 1.127 86 R CA 1.379 57.566 56.100 0.144 0.000 0.989 86 R CB 0.154 30.525 30.300 0.117 0.000 0.869 86 R HN 0.438 nan 8.270 nan 0.000 0.459 87 D N -1.726 118.736 120.400 0.103 0.000 2.349 87 D HA -0.121 4.519 4.640 -0.001 0.000 0.214 87 D C -0.304 176.049 176.300 0.087 0.000 1.063 87 D CA -0.253 53.791 54.000 0.074 0.000 0.847 87 D CB -0.355 40.480 40.800 0.059 0.000 0.933 87 D HN 0.137 nan 8.370 nan 0.000 0.513 88 Y N 1.911 122.193 120.300 -0.030 0.000 2.359 88 Y HA 0.349 4.898 4.550 -0.001 0.000 0.334 88 Y C 1.105 176.942 175.900 -0.105 0.000 1.058 88 Y CA -0.100 57.959 58.100 -0.068 0.000 1.244 88 Y CB 1.303 39.712 38.460 -0.085 0.000 1.187 88 Y HN -0.014 nan 8.280 nan 0.000 0.510 89 T N 1.284 115.446 114.554 -0.653 0.000 3.091 89 T HA 0.383 4.732 4.350 -0.001 0.000 0.277 89 T C 0.733 175.020 174.700 -0.687 0.000 0.996 89 T CA 0.088 61.873 62.100 -0.525 0.000 0.897 89 T CB -0.355 68.357 68.868 -0.261 0.000 1.109 89 T HN 0.735 nan 8.240 nan 0.000 0.534 90 G N 0.775 108.791 108.800 -1.307 0.000 2.616 90 G HA2 0.410 4.369 3.960 -0.001 0.000 0.268 90 G HA3 0.410 4.369 3.960 -0.001 0.000 0.268 90 G C -0.496 174.112 174.900 -0.487 0.000 1.213 90 G CA -0.741 43.882 45.100 -0.795 0.000 0.926 90 G HN 0.533 nan 8.290 nan 0.000 0.523 91 E N -0.948 119.166 120.200 -0.142 0.000 2.465 91 E HA 0.091 4.440 4.350 -0.001 0.000 0.260 91 E C -0.242 176.429 176.600 0.119 0.000 0.980 91 E CA -0.329 56.059 56.400 -0.019 0.000 0.927 91 E CB 0.513 30.222 29.700 0.015 0.000 0.934 91 E HN 0.048 nan 8.360 nan 0.000 0.459 92 V N 6.739 126.696 119.914 0.070 0.000 2.387 92 V HA 0.088 4.207 4.120 -0.001 0.000 0.260 92 V C 0.462 176.615 176.094 0.098 0.000 1.054 92 V CA 0.076 62.441 62.300 0.108 0.000 0.967 92 V CB 0.397 32.241 31.823 0.035 0.000 1.036 92 V HN 0.587 nan 8.190 nan 0.000 0.481 93 K N 3.322 123.768 120.400 0.076 0.000 2.098 93 K HA 0.653 4.972 4.320 -0.001 0.000 0.261 93 K C -0.849 175.770 176.600 0.032 0.000 0.987 93 K CA -0.681 55.636 56.287 0.049 0.000 0.916 93 K CB 2.243 34.763 32.500 0.033 0.000 1.039 93 K HN 0.381 nan 8.250 nan 0.000 0.455 94 V N 2.763 122.690 119.914 0.022 0.000 2.384 94 V HA 0.140 4.260 4.120 -0.001 0.000 0.287 94 V C -0.187 175.875 176.094 -0.054 0.000 1.020 94 V CA -0.953 61.348 62.300 0.002 0.000 0.850 94 V CB 1.650 33.489 31.823 0.026 0.000 0.987 94 V HN 0.447 nan 8.190 nan 0.000 0.436 95 V N 7.294 127.141 119.914 -0.112 0.000 2.470 95 V HA 0.320 4.439 4.120 -0.001 0.000 0.276 95 V C 0.023 175.913 176.094 -0.340 0.000 1.040 95 V CA 0.062 62.216 62.300 -0.244 0.000 1.008 95 V CB 0.866 32.509 31.823 -0.301 0.000 0.990 95 V HN 0.595 nan 8.190 nan 0.000 0.477 96 L N 5.804 126.823 121.223 -0.339 0.000 2.365 96 L HA 0.627 4.966 4.340 -0.001 0.000 0.273 96 L C -0.824 175.836 176.870 -0.351 0.000 1.000 96 L CA -0.317 54.348 54.840 -0.291 0.000 0.819 96 L CB 1.992 44.013 42.059 -0.063 0.000 1.284 96 L HN 0.440 nan 8.230 nan 0.000 0.418 97 F N 1.375 121.341 119.950 0.027 0.000 2.458 97 F HA 0.366 4.892 4.527 -0.001 0.000 0.336 97 F C 0.350 176.138 175.800 -0.021 0.000 1.114 97 F CA -0.703 57.285 58.000 -0.020 0.000 0.987 97 F CB 1.642 40.628 39.000 -0.024 0.000 1.130 97 F HN 0.415 nan 8.300 nan 0.000 0.458 98 N N 2.473 121.245 118.700 0.119 0.000 2.511 98 N HA 0.139 4.879 4.740 -0.001 0.000 0.249 98 N C 0.363 175.847 175.510 -0.042 0.000 0.971 98 N CA -0.303 52.782 53.050 0.058 0.000 0.938 98 N CB 0.287 38.818 38.487 0.073 0.000 1.131 98 N HN 0.593 nan 8.380 nan 0.000 0.505 99 H N 0.248 119.337 119.070 0.032 0.000 2.555 99 H HA 0.025 4.580 4.556 -0.001 0.000 0.269 99 H C 0.644 175.974 175.328 0.004 0.000 0.988 99 H CA 0.275 56.330 56.048 0.012 0.000 1.178 99 H CB 0.473 30.235 29.762 -0.000 0.000 1.373 99 H HN 0.567 nan 8.280 nan 0.000 0.588 100 S N 0.303 116.056 115.700 0.089 0.000 2.707 100 S HA 0.089 4.558 4.470 -0.001 0.000 0.276 100 S C 1.049 175.676 174.600 0.044 0.000 1.179 100 S CA -0.747 57.488 58.200 0.058 0.000 0.992 100 S CB 1.831 65.058 63.200 0.044 0.000 1.030 100 S HN 0.038 nan 8.310 nan 0.000 0.554 101 Q N 0.020 119.843 119.800 0.039 0.000 2.365 101 Q HA 0.267 4.606 4.340 -0.001 0.000 0.203 101 Q C -0.234 175.791 176.000 0.041 0.000 0.929 101 Q CA 0.418 56.241 55.803 0.034 0.000 0.948 101 Q CB -0.136 28.618 28.738 0.027 0.000 1.043 101 Q HN 0.546 nan 8.270 nan 0.000 0.505 102 R N 0.938 121.472 120.500 0.055 0.000 2.437 102 R HA 0.237 4.577 4.340 -0.001 0.000 0.310 102 R C -0.803 175.556 176.300 0.098 0.000 0.955 102 R CA -0.705 55.438 56.100 0.071 0.000 0.851 102 R CB 1.155 31.504 30.300 0.082 0.000 1.161 102 R HN -0.040 nan 8.270 nan 0.000 0.446 103 D N 2.079 122.532 120.400 0.089 0.000 2.472 103 D HA -0.084 4.556 4.640 -0.001 0.000 0.237 103 D C -0.773 175.632 176.300 0.176 0.000 1.141 103 D CA 0.668 54.733 54.000 0.108 0.000 0.875 103 D CB 0.425 41.263 40.800 0.064 0.000 1.192 103 D HN 0.299 nan 8.370 nan 0.000 0.450 104 F N 1.513 121.474 119.950 0.018 0.000 2.375 104 F HA 0.486 5.012 4.527 -0.001 0.000 0.361 104 F C -0.235 175.573 175.800 0.013 0.000 1.117 104 F CA -0.897 57.114 58.000 0.017 0.000 1.037 104 F CB 0.689 39.702 39.000 0.021 0.000 1.192 104 F HN 0.313 nan 8.300 nan 0.000 0.452 105 A N 7.530 130.084 122.820 -0.443 0.000 2.363 105 A HA 0.643 4.962 4.320 -0.001 0.000 0.270 105 A C -0.696 176.481 177.584 -0.677 0.000 1.121 105 A CA -0.381 51.410 52.037 -0.410 0.000 0.800 105 A CB 0.270 19.137 19.000 -0.220 0.000 1.052 105 A HN 0.817 nan 8.150 nan 0.000 0.493 106 I N 2.483 122.804 120.570 -0.415 0.000 2.498 106 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 106 I C -0.209 175.814 176.117 -0.156 0.000 1.032 106 I CA -0.636 60.470 61.300 -0.323 0.000 1.073 106 I CB 2.113 40.002 38.000 -0.185 0.000 1.251 106 I HN 0.552 nan 8.210 nan 0.000 0.426 107 K N 4.597 124.933 120.400 -0.107 0.000 2.208 107 K HA 0.372 4.692 4.320 -0.001 0.000 0.247 107 K C -0.350 176.245 176.600 -0.008 0.000 0.953 107 K CA -1.113 55.144 56.287 -0.050 0.000 0.837 107 K CB 1.603 34.078 32.500 -0.041 0.000 1.131 107 K HN 0.325 nan 8.250 nan 0.000 0.431 108 K N 0.913 121.317 120.400 0.006 0.000 2.477 108 K HA -0.133 4.187 4.320 -0.001 0.000 0.275 108 K C 0.762 177.395 176.600 0.055 0.000 1.054 108 K CA 1.660 57.966 56.287 0.032 0.000 1.135 108 K CB -0.426 32.086 32.500 0.020 0.000 0.854 108 K HN 0.917 nan 8.250 nan 0.000 0.484 109 G N 3.798 112.663 108.800 0.108 0.000 2.238 109 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 109 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 109 G C -0.252 174.813 174.900 0.275 0.000 0.996 109 G CA 0.010 45.216 45.100 0.177 0.000 0.632 109 G HN 0.643 nan 8.290 nan 0.000 0.503 110 D N 1.248 121.734 120.400 0.143 0.000 2.414 110 D HA 0.373 5.013 4.640 -0.001 0.000 0.242 110 D C 0.983 177.281 176.300 -0.003 0.000 1.129 110 D CA 0.021 54.068 54.000 0.077 0.000 0.885 110 D CB 0.532 41.346 40.800 0.024 0.000 1.198 110 D HN 0.357 nan 8.370 nan 0.000 0.437 111 R N 0.972 121.372 120.500 -0.166 0.000 2.401 111 R HA 0.144 4.483 4.340 -0.001 0.000 0.299 111 R C 1.035 177.271 176.300 -0.108 0.000 1.064 111 R CA -0.242 55.645 56.100 -0.355 0.000 1.000 111 R CB 0.707 30.748 30.300 -0.431 0.000 0.973 111 R HN 0.308 nan 8.270 nan 0.000 0.438 112 V N -0.886 118.980 119.914 -0.080 0.000 3.645 112 V HA 0.558 4.677 4.120 -0.001 0.000 0.275 112 V C 0.442 176.537 176.094 0.003 0.000 1.356 112 V CA 0.595 62.912 62.300 0.028 0.000 1.051 112 V CB 0.104 31.969 31.823 0.070 0.000 0.828 112 V HN 0.772 nan 8.190 nan 0.000 0.441 113 A N 0.646 123.442 122.820 -0.040 0.000 2.410 113 A HA 0.706 5.026 4.320 -0.001 0.000 0.300 113 A C -1.587 175.976 177.584 -0.037 0.000 1.077 113 A CA -0.236 51.787 52.037 -0.023 0.000 0.610 113 A CB 0.872 19.877 19.000 0.008 0.000 1.371 113 A HN 0.720 nan 8.150 nan 0.000 0.510 114 Q N -0.280 119.511 119.800 -0.014 0.000 2.379 114 Q HA 0.749 5.089 4.340 -0.001 0.000 0.278 114 Q C -1.795 174.211 176.000 0.011 0.000 1.068 114 Q CA -0.857 54.941 55.803 -0.009 0.000 0.816 114 Q CB 1.991 30.709 28.738 -0.032 0.000 1.387 114 Q HN 1.174 nan 8.270 nan 0.000 0.413 115 L N 2.890 124.128 121.223 0.025 0.000 2.272 115 L HA 0.573 4.913 4.340 -0.001 0.000 0.289 115 L C -1.533 175.351 176.870 0.025 0.000 1.032 115 L CA -0.390 54.447 54.840 -0.005 0.000 0.810 115 L CB 1.058 43.039 42.059 -0.130 0.000 1.205 115 L HN 0.723 nan 8.230 nan 0.000 0.422 116 I N 6.033 126.579 120.570 -0.039 0.000 2.378 116 I HA 0.269 4.438 4.170 -0.001 0.000 0.291 116 I C -0.427 175.612 176.117 -0.131 0.000 0.992 116 I CA -0.638 60.625 61.300 -0.062 0.000 1.154 116 I CB 1.673 39.622 38.000 -0.085 0.000 1.315 116 I HN 0.466 nan 8.210 nan 0.000 0.448 117 L N 6.450 127.627 121.223 -0.076 0.000 2.395 117 L HA 0.211 4.550 4.340 -0.001 0.000 0.268 117 L C 0.255 177.039 176.870 -0.144 0.000 1.223 117 L CA -0.297 54.477 54.840 -0.109 0.000 1.093 117 L CB -0.682 41.366 42.059 -0.020 0.000 1.349 117 L HN 0.517 nan 8.230 nan 0.000 0.427 118 E N 3.438 123.457 120.200 -0.302 0.000 2.299 118 E HA 0.109 4.458 4.350 -0.001 0.000 0.272 118 E C -0.164 176.385 176.600 -0.085 0.000 1.043 118 E CA -0.056 56.203 56.400 -0.235 0.000 0.895 118 E CB 0.996 30.424 29.700 -0.454 0.000 1.011 118 E HN 0.380 nan 8.360 nan 0.000 0.432 119 K N 3.258 123.655 120.400 -0.005 0.000 2.350 119 K HA 0.327 4.646 4.320 -0.001 0.000 0.279 119 K C 0.530 177.187 176.600 0.094 0.000 1.027 119 K CA -0.003 56.310 56.287 0.044 0.000 0.969 119 K CB 0.469 32.987 32.500 0.031 0.000 0.954 119 K HN 0.466 nan 8.250 nan 0.000 0.474 120 I N -2.201 118.437 120.570 0.113 0.000 3.074 120 I HA 0.351 4.520 4.170 -0.001 0.000 0.310 120 I C -0.516 175.646 176.117 0.076 0.000 1.153 120 I CA -1.524 59.848 61.300 0.119 0.000 0.993 120 I CB 1.717 39.820 38.000 0.172 0.000 1.237 120 I HN 0.068 nan 8.210 nan 0.000 0.443 121 V N 3.240 123.188 119.914 0.057 0.000 2.415 121 V HA 0.101 4.220 4.120 -0.001 0.000 0.267 121 V C 0.143 176.260 176.094 0.038 0.000 1.042 121 V CA 0.136 62.460 62.300 0.041 0.000 1.000 121 V CB 0.281 32.121 31.823 0.029 0.000 1.015 121 V HN 0.949 nan 8.190 nan 0.000 0.478 122 D N 2.514 122.937 120.400 0.039 0.000 2.440 122 D HA 0.033 4.672 4.640 -0.001 0.000 0.216 122 D C 0.430 176.745 176.300 0.025 0.000 1.150 122 D CA -0.075 53.946 54.000 0.034 0.000 0.832 122 D CB 0.358 41.187 40.800 0.047 0.000 0.992 122 D HN 0.645 nan 8.370 nan 0.000 0.502 123 D N -0.300 120.113 120.400 0.022 0.000 2.692 123 D HA 0.278 4.917 4.640 -0.001 0.000 0.290 123 D C 0.189 176.498 176.300 0.014 0.000 1.455 123 D CA -0.657 53.353 54.000 0.017 0.000 0.796 123 D CB -0.345 40.467 40.800 0.018 0.000 1.131 123 D HN 0.168 nan 8.370 nan 0.000 0.467 124 A N 0.339 123.166 122.820 0.012 0.000 2.425 124 A HA 0.417 4.737 4.320 -0.001 0.000 0.242 124 A C 0.193 177.781 177.584 0.007 0.000 1.077 124 A CA -0.118 51.925 52.037 0.010 0.000 0.781 124 A CB 0.457 19.462 19.000 0.009 0.000 1.020 124 A HN 0.251 nan 8.150 nan 0.000 0.494 125 Q N 0.217 120.021 119.800 0.007 0.000 2.274 125 Q HA 0.546 4.885 4.340 -0.001 0.000 0.260 125 Q C -1.019 174.983 176.000 0.004 0.000 0.974 125 Q CA -0.285 55.521 55.803 0.005 0.000 0.876 125 Q CB 2.091 30.832 28.738 0.005 0.000 1.297 125 Q HN 0.706 nan 8.270 nan 0.000 0.446 126 I N 2.274 122.845 120.570 0.003 0.000 2.365 126 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 126 I C -0.705 175.413 176.117 0.002 0.000 1.004 126 I CA -0.604 60.697 61.300 0.002 0.000 1.311 126 I CB 1.214 39.214 38.000 0.000 0.000 1.401 126 I HN 0.252 nan 8.210 nan 0.000 0.491 127 V N 7.330 127.245 119.914 0.002 0.000 2.448 127 V HA 0.293 4.412 4.120 -0.001 0.000 0.295 127 V C -0.097 175.998 176.094 0.001 0.000 1.025 127 V CA -0.768 61.533 62.300 0.002 0.000 0.859 127 V CB 1.805 33.630 31.823 0.002 0.000 0.988 127 V HN 0.337 nan 8.190 nan 0.000 0.431 128 V N 6.211 126.125 119.914 0.001 0.000 2.385 128 V HA 0.418 4.537 4.120 -0.001 0.000 0.269 128 V C 0.131 176.225 176.094 0.001 0.000 1.043 128 V CA -0.282 62.019 62.300 0.000 0.000 0.906 128 V CB 1.357 33.180 31.823 0.000 0.000 0.995 128 V HN 0.741 nan 8.190 nan 0.000 0.467 129 V N 1.249 121.164 119.914 0.000 0.000 2.815 129 V HA 0.606 4.726 4.120 -0.001 0.000 0.314 129 V C 0.701 176.796 176.094 0.000 0.000 1.064 129 V CA -0.644 61.657 62.300 0.001 0.000 0.952 129 V CB 1.975 33.798 31.823 0.001 0.000 1.020 129 V HN 0.555 nan 8.190 nan 0.000 0.439 130 D N 1.532 121.932 120.400 0.000 0.000 2.144 130 D HA 0.028 4.667 4.640 -0.001 0.000 0.200 130 D C 0.984 177.284 176.300 0.000 0.000 0.978 130 D CA 2.051 56.051 54.000 0.000 0.000 0.833 130 D CB 0.297 41.097 40.800 0.000 0.000 0.961 130 D HN 0.980 nan 8.370 nan 0.000 0.470 131 S N -1.770 113.930 115.700 0.000 0.000 2.547 131 S HA 0.325 4.794 4.470 -0.001 0.000 0.270 131 S C 0.294 174.894 174.600 0.000 0.000 1.150 131 S CA -0.829 57.371 58.200 0.000 0.000 0.850 131 S CB 0.661 63.861 63.200 0.000 0.000 1.118 131 S HN -0.027 nan 8.310 nan 0.000 0.461 132 L N 0.730 121.953 121.223 0.000 0.000 2.341 132 L HA 0.181 4.520 4.340 -0.001 0.000 0.214 132 L C 1.844 178.714 176.870 0.001 0.000 1.115 132 L CA 0.814 55.655 54.840 0.001 0.000 0.820 132 L CB -0.441 41.618 42.059 0.001 0.000 0.944 132 L HN 0.699 nan 8.230 nan 0.000 0.452 133 E N -0.119 120.081 120.200 0.001 0.000 2.435 133 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 133 E C 1.700 178.300 176.600 0.001 0.000 1.029 133 E CA 0.214 56.615 56.400 0.001 0.000 0.865 133 E CB 0.173 29.873 29.700 0.000 0.000 0.833 133 E HN 0.313 nan 8.360 nan 0.000 0.510 134 E N 0.056 120.257 120.200 0.001 0.000 2.001 134 E HA 0.015 4.364 4.350 -0.001 0.000 0.193 134 E C 0.303 176.904 176.600 0.001 0.000 0.994 134 E CA 0.973 57.373 56.400 0.001 0.000 0.815 134 E CB 0.256 29.956 29.700 0.001 0.000 0.770 134 E HN -0.019 nan 8.360 nan 0.000 0.453 135 S N 0.000 115.701 115.700 0.001 0.000 2.498 135 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 135 S CA 0.000 58.201 58.200 0.002 0.000 1.107 135 S CB 0.000 63.201 63.200 0.002 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517