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 1rut_1_X DATA FIRST_RESID 19 DATA SEQUENCE SWKRCAGCGG KIADRFLLYA MDSYWHSRCL KCSSCQAQLG DIGTSSYTKS DATA SEQUENCE GMILCRNDYI RLFGNSGACS ACGQSIPASE LVMRAQGNVY HLKCFTCSTC DATA SEQUENCE RNRLVPGDRF HYINGSLFCE HDRPTALIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXGXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDVMVVGEPT LMGGEFGDED DATA SEQUENCE ERLITRLEN 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.465 174.600 -0.225 0.000 1.055 19 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 19 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 20 W N 1.955 123.199 121.300 -0.093 0.000 2.170 20 W HA 0.391 5.049 4.660 -0.004 0.000 0.342 20 W C 0.863 177.281 176.519 -0.169 0.000 1.294 20 W CA -0.528 56.742 57.345 -0.125 0.000 1.246 20 W CB 0.575 29.979 29.460 -0.093 0.000 1.156 20 W HN 0.407 nan 8.180 nan 0.000 0.572 21 K N 2.785 123.197 120.400 0.020 0.000 2.258 21 K HA 0.268 4.585 4.320 -0.005 0.000 0.264 21 K C 0.140 176.687 176.600 -0.090 0.000 1.007 21 K CA -0.389 55.789 56.287 -0.182 0.000 0.941 21 K CB 0.468 32.587 32.500 -0.636 0.000 0.966 21 K HN 0.412 nan 8.250 nan 0.000 0.480 22 R N 0.229 120.684 120.500 -0.075 0.000 2.486 22 R HA 0.247 4.584 4.340 -0.005 0.000 0.286 22 R C -0.258 175.969 176.300 -0.123 0.000 0.999 22 R CA -0.609 55.447 56.100 -0.073 0.000 0.993 22 R CB 1.394 31.670 30.300 -0.041 0.000 1.084 22 R HN 0.588 nan 8.270 nan 0.000 0.487 23 C N 2.194 121.396 119.300 -0.163 0.000 2.499 23 C HA 0.317 4.774 4.460 -0.005 0.000 0.386 23 C C 1.794 176.607 174.990 -0.295 0.000 1.293 23 C CA -0.220 58.663 59.018 -0.225 0.000 1.884 23 C CB -0.250 27.424 27.740 -0.110 0.000 2.509 23 C HN 0.929 nan 8.230 nan 0.000 0.566 24 A N 4.450 126.872 122.820 -0.663 0.000 2.121 24 A HA 0.139 4.457 4.320 -0.005 0.000 0.218 24 A C 2.032 179.343 177.584 -0.455 0.000 1.154 24 A CA 1.710 53.309 52.037 -0.729 0.000 0.679 24 A CB -0.616 17.637 19.000 -1.244 0.000 0.795 24 A HN 1.226 nan 8.150 nan 0.000 0.458 25 G N -0.894 107.770 108.800 -0.227 0.000 2.411 25 G HA2 -0.104 3.854 3.960 -0.005 0.000 0.213 25 G HA3 -0.104 3.854 3.960 -0.005 0.000 0.213 25 G C 1.430 176.403 174.900 0.122 0.000 1.166 25 G CA 1.448 46.665 45.100 0.195 0.000 0.802 25 G HN 0.992 nan 8.290 nan 0.000 0.533 26 C N -2.372 116.989 119.300 0.101 0.000 3.559 26 C HA 0.633 5.091 4.460 -0.005 0.000 0.314 26 C C 2.104 177.125 174.990 0.052 0.000 1.419 26 C CA 0.237 59.308 59.018 0.088 0.000 1.775 26 C CB 0.176 27.984 27.740 0.114 0.000 2.430 26 C HN 1.194 nan 8.230 nan 0.000 0.686 27 G N 0.887 109.698 108.800 0.018 0.000 2.212 27 G HA2 0.021 3.978 3.960 -0.005 0.000 0.266 27 G HA3 0.021 3.978 3.960 -0.005 0.000 0.266 27 G C 0.499 175.413 174.900 0.023 0.000 0.978 27 G CA 0.403 45.503 45.100 0.000 0.000 0.632 27 G HN 1.303 nan 8.290 nan 0.000 0.537 28 G N -0.165 108.678 108.800 0.073 0.000 2.476 28 G HA2 0.534 4.491 3.960 -0.005 0.000 0.286 28 G HA3 0.534 4.491 3.960 -0.005 0.000 0.286 28 G C 0.182 175.118 174.900 0.059 0.000 1.177 28 G CA -0.403 44.754 45.100 0.094 0.000 0.870 28 G HN 0.417 nan 8.290 nan 0.000 0.528 29 K N -0.046 120.376 120.400 0.036 0.000 2.436 29 K HA 0.112 4.429 4.320 -0.005 0.000 0.275 29 K C -0.253 176.250 176.600 -0.161 0.000 0.999 29 K CA 0.350 56.625 56.287 -0.020 0.000 0.980 29 K CB 1.147 33.691 32.500 0.074 0.000 0.919 29 K HN 0.274 nan 8.250 nan 0.000 0.484 30 I N 2.489 122.875 120.570 -0.307 0.000 2.307 30 I HA 0.091 4.258 4.170 -0.005 0.000 0.287 30 I C 0.731 176.412 176.117 -0.726 0.000 1.054 30 I CA -0.007 61.013 61.300 -0.466 0.000 1.218 30 I CB 1.344 39.068 38.000 -0.461 0.000 1.398 30 I HN 0.701 nan 8.210 nan 0.000 0.475 31 A N 3.722 126.024 122.820 -0.864 0.000 2.308 31 A HA 0.146 4.463 4.320 -0.005 0.000 0.217 31 A C 0.477 177.672 177.584 -0.647 0.000 1.216 31 A CA -0.135 51.075 52.037 -1.377 0.000 0.864 31 A CB -0.281 18.084 19.000 -1.058 0.000 0.902 31 A HN 0.557 nan 8.150 nan 0.000 0.499 32 D N -0.171 120.038 120.400 -0.319 0.000 2.423 32 D HA 0.122 4.760 4.640 -0.005 0.000 0.238 32 D C 1.197 177.408 176.300 -0.149 0.000 1.142 32 D CA -0.025 53.899 54.000 -0.126 0.000 0.884 32 D CB 0.585 41.406 40.800 0.036 0.000 1.199 32 D HN 0.281 nan 8.370 nan 0.000 0.438 33 R N 0.932 121.337 120.500 -0.159 0.000 2.096 33 R HA -0.061 4.276 4.340 -0.005 0.000 0.235 33 R C -0.062 175.889 176.300 -0.581 0.000 1.127 33 R CA 1.097 56.967 56.100 -0.383 0.000 0.968 33 R CB 0.117 30.110 30.300 -0.512 0.000 0.861 33 R HN 0.309 nan 8.270 nan 0.000 0.440 34 F N 0.649 120.623 119.950 0.040 0.000 2.532 34 F HA 0.439 4.963 4.527 -0.004 0.000 0.321 34 F C -0.107 175.737 175.800 0.074 0.000 1.089 34 F CA -1.076 56.958 58.000 0.057 0.000 0.926 34 F CB 1.909 40.939 39.000 0.051 0.000 1.168 34 F HN -0.098 nan 8.300 nan 0.000 0.459 35 L N 0.431 121.817 121.223 0.272 0.000 2.654 35 L HA 0.821 5.158 4.340 -0.005 0.000 0.257 35 L C -1.984 175.040 176.870 0.258 0.000 1.093 35 L CA -1.222 53.758 54.840 0.232 0.000 0.903 35 L CB 2.376 44.542 42.059 0.178 0.000 1.520 35 L HN 0.474 nan 8.230 nan 0.000 0.402 36 L N 0.506 121.906 121.223 0.295 0.000 2.341 36 L HA 0.566 4.904 4.340 -0.005 0.000 0.267 36 L C -1.570 175.545 176.870 0.409 0.000 1.009 36 L CA -0.682 54.330 54.840 0.287 0.000 0.819 36 L CB 2.195 44.363 42.059 0.181 0.000 1.323 36 L HN 0.572 nan 8.230 nan 0.000 0.425 37 Y N 1.619 122.004 120.300 0.142 0.000 2.350 37 Y HA 0.769 5.316 4.550 -0.005 0.000 0.338 37 Y C -0.601 175.336 175.900 0.060 0.000 0.961 37 Y CA -0.589 57.533 58.100 0.038 0.000 1.100 37 Y CB 1.815 40.196 38.460 -0.132 0.000 1.179 37 Y HN 0.658 nan 8.280 nan 0.000 0.454 38 A N 5.413 128.120 122.820 -0.188 0.000 2.577 38 A HA 0.556 4.873 4.320 -0.005 0.000 0.297 38 A C -0.489 177.031 177.584 -0.107 0.000 1.060 38 A CA -0.631 51.316 52.037 -0.151 0.000 0.697 38 A CB 0.768 19.650 19.000 -0.197 0.000 1.281 38 A HN 0.916 nan 8.150 nan 0.000 0.402 39 M N 1.987 121.498 119.600 -0.148 0.000 2.302 39 M HA -0.220 4.258 4.480 -0.005 0.000 0.200 39 M C 0.018 176.215 176.300 -0.172 0.000 0.366 39 M CA 1.379 56.627 55.300 -0.087 0.000 0.440 39 M CB -1.450 31.177 32.600 0.045 0.000 1.475 39 M HN 0.891 nan 8.290 nan 0.000 0.905 40 D N -2.581 117.586 120.400 -0.388 0.000 3.028 40 D HA -0.129 4.509 4.640 -0.005 0.000 0.207 40 D C -0.102 175.911 176.300 -0.477 0.000 1.100 40 D CA 1.431 55.207 54.000 -0.373 0.000 0.995 40 D CB -0.906 39.822 40.800 -0.121 0.000 1.108 40 D HN 0.618 nan 8.370 nan 0.000 0.421 41 S N -1.215 114.116 115.700 -0.614 0.000 2.599 41 S HA 0.633 5.101 4.470 -0.005 0.000 0.294 41 S C -0.573 173.680 174.600 -0.578 0.000 1.094 41 S CA -0.690 57.215 58.200 -0.492 0.000 0.931 41 S CB 1.748 64.623 63.200 -0.542 0.000 1.093 41 S HN 0.088 nan 8.310 nan 0.000 0.488 42 Y N 0.158 120.294 120.300 -0.274 0.000 2.335 42 Y HA 0.564 5.111 4.550 -0.004 0.000 0.323 42 Y C -0.562 175.093 175.900 -0.407 0.000 1.224 42 Y CA -0.233 57.814 58.100 -0.089 0.000 1.241 42 Y CB 0.977 39.438 38.460 0.002 0.000 1.235 42 Y HN 0.599 nan 8.280 nan 0.000 0.492 43 W N -0.018 121.357 121.300 0.124 0.000 3.274 43 W HA 0.398 5.056 4.660 -0.004 0.000 0.327 43 W C -1.123 175.405 176.519 0.016 0.000 1.172 43 W CA -1.075 56.297 57.345 0.043 0.000 1.217 43 W CB 0.462 29.950 29.460 0.046 0.000 1.376 43 W HN 0.470 nan 8.180 nan 0.000 0.507 44 H N 0.574 119.804 119.070 0.267 0.000 2.928 44 H HA 0.030 4.583 4.556 -0.005 0.000 0.338 44 H C 1.531 176.984 175.328 0.209 0.000 1.047 44 H CA 1.253 57.410 56.048 0.181 0.000 1.435 44 H CB 1.250 31.078 29.762 0.110 0.000 1.428 44 H HN 0.502 nan 8.280 nan 0.000 0.590 45 S N 2.587 118.448 115.700 0.268 0.000 2.370 45 S HA -0.221 4.246 4.470 -0.005 0.000 0.226 45 S C 2.120 176.795 174.600 0.124 0.000 1.033 45 S CA 1.643 59.940 58.200 0.162 0.000 1.011 45 S CB -0.058 63.211 63.200 0.114 0.000 0.852 45 S HN 0.773 nan 8.310 nan 0.000 0.457 46 R N -0.209 120.370 120.500 0.130 0.000 2.249 46 R HA -0.011 4.327 4.340 -0.005 0.000 0.230 46 R C 1.917 178.278 176.300 0.102 0.000 1.121 46 R CA 1.572 57.721 56.100 0.081 0.000 0.997 46 R CB -1.122 29.203 30.300 0.042 0.000 0.867 46 R HN 0.440 nan 8.270 nan 0.000 0.465 47 C N 0.537 119.954 119.300 0.195 0.000 2.673 47 C HA 0.279 4.737 4.460 -0.005 0.000 0.264 47 C C 0.606 175.745 174.990 0.249 0.000 1.304 47 C CA -0.687 58.487 59.018 0.260 0.000 1.727 47 C CB -0.720 27.258 27.740 0.397 0.000 1.932 47 C HN 0.397 nan 8.230 nan 0.000 0.563 48 L N 2.596 123.853 121.223 0.056 0.000 2.287 48 L HA 0.430 4.768 4.340 -0.005 0.000 0.280 48 L C -0.429 176.320 176.870 -0.202 0.000 1.055 48 L CA 0.381 55.024 54.840 -0.329 0.000 0.863 48 L CB -0.655 40.977 42.059 -0.712 0.000 1.245 48 L HN 0.104 nan 8.230 nan 0.000 0.432 49 K N 3.487 123.806 120.400 -0.135 0.000 2.375 49 K HA 0.428 4.745 4.320 -0.005 0.000 0.249 49 K C -1.106 175.461 176.600 -0.055 0.000 0.942 49 K CA -0.782 55.466 56.287 -0.064 0.000 0.806 49 K CB 2.050 34.545 32.500 -0.008 0.000 1.227 49 K HN 0.509 nan 8.250 nan 0.000 0.430 50 C N 1.903 121.186 119.300 -0.029 0.000 2.634 50 C HA 0.019 4.476 4.460 -0.005 0.000 0.418 50 C C 1.764 176.763 174.990 0.016 0.000 1.373 50 C CA 0.111 59.129 59.018 -0.000 0.000 1.756 50 C CB -0.634 27.115 27.740 0.015 0.000 2.589 50 C HN 0.931 nan 8.230 nan 0.000 0.602 51 S N 2.976 118.695 115.700 0.032 0.000 2.383 51 S HA -0.154 4.314 4.470 -0.005 0.000 0.229 51 S C 2.128 176.748 174.600 0.034 0.000 1.030 51 S CA 1.845 60.070 58.200 0.041 0.000 1.002 51 S CB -0.174 63.063 63.200 0.061 0.000 0.829 51 S HN 0.950 nan 8.310 nan 0.000 0.467 52 S N 0.254 115.974 115.700 0.033 0.000 2.356 52 S HA -0.070 4.397 4.470 -0.005 0.000 0.219 52 S C 2.072 176.678 174.600 0.009 0.000 1.036 52 S CA 1.154 59.364 58.200 0.018 0.000 0.965 52 S CB -0.361 62.847 63.200 0.012 0.000 0.864 52 S HN 0.786 nan 8.310 nan 0.000 0.471 53 C N 0.220 119.526 119.300 0.010 0.000 3.070 53 C HA 0.530 4.987 4.460 -0.005 0.000 0.280 53 C C 0.868 175.861 174.990 0.005 0.000 1.264 53 C CA 0.031 59.052 59.018 0.005 0.000 1.690 53 C CB -0.171 27.571 27.740 0.003 0.000 2.049 53 C HN 0.534 nan 8.230 nan 0.000 0.636 54 Q N -0.104 119.701 119.800 0.007 0.000 2.416 54 Q HA -0.184 4.153 4.340 -0.005 0.000 0.235 54 Q C 0.561 176.561 176.000 0.001 0.000 0.773 54 Q CA 1.280 57.086 55.803 0.006 0.000 1.286 54 Q CB -2.248 26.495 28.738 0.008 0.000 1.556 54 Q HN 1.115 nan 8.270 nan 0.000 0.650 55 A N 0.940 123.759 122.820 -0.001 0.000 2.520 55 A HA 0.176 4.494 4.320 -0.005 0.000 0.235 55 A C 0.545 178.120 177.584 -0.015 0.000 1.065 55 A CA 0.322 52.356 52.037 -0.005 0.000 0.764 55 A CB 0.186 19.186 19.000 -0.000 0.000 1.002 55 A HN 0.271 nan 8.150 nan 0.000 0.502 56 Q N 2.146 121.937 119.800 -0.015 0.000 2.402 56 Q HA 0.321 4.658 4.340 -0.005 0.000 0.238 56 Q C 0.521 176.498 176.000 -0.039 0.000 1.126 56 Q CA -0.190 55.598 55.803 -0.025 0.000 0.904 56 Q CB 0.054 28.786 28.738 -0.009 0.000 1.357 56 Q HN 0.791 nan 8.270 nan 0.000 0.491 57 L N 2.587 123.768 121.223 -0.070 0.000 2.079 57 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 57 L C 1.960 178.787 176.870 -0.072 0.000 1.081 57 L CA 1.285 56.078 54.840 -0.078 0.000 0.752 57 L CB -0.361 41.617 42.059 -0.136 0.000 0.896 57 L HN 0.796 nan 8.230 nan 0.000 0.433 58 G N -1.043 107.711 108.800 -0.077 0.000 2.534 58 G HA2 -0.173 3.785 3.960 -0.005 0.000 0.217 58 G HA3 -0.173 3.785 3.960 -0.005 0.000 0.217 58 G C 1.092 175.975 174.900 -0.028 0.000 1.128 58 G CA 0.534 45.604 45.100 -0.051 0.000 0.784 58 G HN 0.320 nan 8.290 nan 0.000 0.542 59 D N 0.323 120.709 120.400 -0.024 0.000 2.323 59 D HA 0.006 4.643 4.640 -0.005 0.000 0.218 59 D C 2.631 178.921 176.300 -0.016 0.000 0.973 59 D CA 0.393 54.381 54.000 -0.020 0.000 0.890 59 D CB 0.024 40.815 40.800 -0.016 0.000 1.011 59 D HN 0.538 nan 8.370 nan 0.000 0.499 60 I N -1.640 118.922 120.570 -0.013 0.000 2.617 60 I HA 0.238 4.405 4.170 -0.005 0.000 0.256 60 I C 1.101 177.220 176.117 0.002 0.000 1.167 60 I CA 0.695 61.993 61.300 -0.004 0.000 1.469 60 I CB 0.112 38.113 38.000 0.001 0.000 1.098 60 I HN -0.096 nan 8.210 nan 0.000 0.436 61 G N 0.200 108.999 108.800 -0.002 0.000 2.706 61 G HA2 0.395 4.352 3.960 -0.005 0.000 0.307 61 G HA3 0.395 4.352 3.960 -0.005 0.000 0.307 61 G C 0.106 175.000 174.900 -0.010 0.000 1.307 61 G CA 0.269 45.373 45.100 0.006 0.000 0.790 61 G HN 0.104 nan 8.290 nan 0.000 0.503 62 T N -2.532 112.016 114.554 -0.009 0.000 3.054 62 T HA 0.478 4.825 4.350 -0.005 0.000 0.255 62 T C 0.794 175.461 174.700 -0.056 0.000 1.035 62 T CA 0.959 63.043 62.100 -0.026 0.000 0.941 62 T CB -0.221 68.635 68.868 -0.020 0.000 1.026 62 T HN 1.568 nan 8.240 nan 0.000 0.533 63 S N 0.598 116.258 115.700 -0.067 0.000 2.615 63 S HA 0.739 5.206 4.470 -0.005 0.000 0.269 63 S C -0.832 173.679 174.600 -0.148 0.000 1.161 63 S CA -0.499 57.614 58.200 -0.146 0.000 0.817 63 S CB 1.689 64.756 63.200 -0.222 0.000 1.131 63 S HN 0.653 nan 8.310 nan 0.000 0.467 64 S N -0.104 115.446 115.700 -0.251 0.000 2.677 64 S HA 0.838 5.306 4.470 -0.005 0.000 0.304 64 S C -1.830 172.522 174.600 -0.414 0.000 1.108 64 S CA -0.727 57.357 58.200 -0.194 0.000 0.944 64 S CB 0.783 63.865 63.200 -0.197 0.000 1.127 64 S HN 0.744 nan 8.310 nan 0.000 0.511 65 Y N 0.497 120.694 120.300 -0.171 0.000 2.391 65 Y HA 0.544 5.091 4.550 -0.004 0.000 0.341 65 Y C 0.331 176.138 175.900 -0.154 0.000 0.965 65 Y CA -0.579 57.353 58.100 -0.280 0.000 1.067 65 Y CB 2.354 40.469 38.460 -0.575 0.000 1.199 65 Y HN 0.888 nan 8.280 nan 0.000 0.450 66 T N 0.630 115.157 114.554 -0.045 0.000 2.771 66 T HA 0.755 5.102 4.350 -0.005 0.000 0.281 66 T C -0.782 173.912 174.700 -0.009 0.000 0.982 66 T CA -0.888 61.206 62.100 -0.009 0.000 0.978 66 T CB 1.632 70.480 68.868 -0.032 0.000 0.930 66 T HN 0.643 nan 8.240 nan 0.000 0.447 67 K N 1.917 122.312 120.400 -0.009 0.000 2.569 67 K HA 0.460 4.777 4.320 -0.005 0.000 0.259 67 K C -0.189 176.371 176.600 -0.067 0.000 0.932 67 K CA -0.493 55.713 56.287 -0.135 0.000 0.833 67 K CB 1.217 33.451 32.500 -0.443 0.000 1.340 67 K HN 0.592 nan 8.250 nan 0.000 0.429 68 S N 1.932 117.599 115.700 -0.055 0.000 3.581 68 S HA -0.178 4.290 4.470 -0.005 0.000 0.354 68 S C 0.867 175.512 174.600 0.076 0.000 1.059 68 S CA 1.511 59.739 58.200 0.046 0.000 1.060 68 S CB -1.746 61.556 63.200 0.170 0.000 0.908 68 S HN 1.433 nan 8.310 nan 0.000 0.475 69 G N -0.758 108.073 108.800 0.051 0.000 2.179 69 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.260 69 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.260 69 G C -0.039 174.904 174.900 0.072 0.000 0.977 69 G CA 0.605 45.739 45.100 0.058 0.000 0.641 69 G HN 0.605 nan 8.290 nan 0.000 0.533 70 M N -0.023 119.630 119.600 0.089 0.000 2.598 70 M HA 0.691 5.168 4.480 -0.005 0.000 0.317 70 M C 0.038 176.390 176.300 0.086 0.000 1.201 70 M CA -0.690 54.671 55.300 0.102 0.000 0.971 70 M CB 1.971 34.662 32.600 0.152 0.000 1.657 70 M HN 0.017 nan 8.290 nan 0.000 0.470 71 I N 2.857 123.469 120.570 0.070 0.000 2.382 71 I HA 0.454 4.621 4.170 -0.005 0.000 0.286 71 I C -1.128 175.021 176.117 0.053 0.000 1.002 71 I CA -0.392 60.928 61.300 0.034 0.000 1.135 71 I CB 1.184 39.165 38.000 -0.031 0.000 1.288 71 I HN 0.491 nan 8.210 nan 0.000 0.448 72 L N 5.642 126.927 121.223 0.103 0.000 2.354 72 L HA 0.565 4.902 4.340 -0.005 0.000 0.269 72 L C 0.131 177.094 176.870 0.156 0.000 1.005 72 L CA -0.924 54.002 54.840 0.144 0.000 0.819 72 L CB 2.129 44.334 42.059 0.244 0.000 1.311 72 L HN 0.703 nan 8.230 nan 0.000 0.423 73 C N 0.164 119.533 119.300 0.115 0.000 2.705 73 C HA 0.222 4.679 4.460 -0.005 0.000 0.382 73 C C 1.981 177.066 174.990 0.159 0.000 1.322 73 C CA -0.500 58.594 59.018 0.126 0.000 2.290 73 C CB 0.523 28.304 27.740 0.067 0.000 2.650 73 C HN 1.033 nan 8.230 nan 0.000 0.695 74 R N 1.312 121.918 120.500 0.177 0.000 2.091 74 R HA -0.147 4.190 4.340 -0.005 0.000 0.238 74 R C 2.133 178.434 176.300 0.001 0.000 1.136 74 R CA 2.562 58.698 56.100 0.059 0.000 0.959 74 R CB -0.536 29.882 30.300 0.197 0.000 0.856 74 R HN 0.911 nan 8.270 nan 0.000 0.437 75 N N -0.154 118.566 118.700 0.033 0.000 2.120 75 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 75 N C 1.095 176.590 175.510 -0.024 0.000 1.024 75 N CA 1.342 54.394 53.050 0.003 0.000 0.852 75 N CB -0.029 38.465 38.487 0.010 0.000 1.003 75 N HN 0.267 nan 8.380 nan 0.000 0.424 76 D N -0.249 120.154 120.400 0.005 0.000 2.234 76 D HA -0.115 4.523 4.640 -0.005 0.000 0.205 76 D C 1.550 177.856 176.300 0.009 0.000 0.962 76 D CA 0.519 54.516 54.000 -0.005 0.000 0.855 76 D CB -0.085 40.728 40.800 0.022 0.000 0.951 76 D HN 0.308 nan 8.370 nan 0.000 0.500 77 Y N 1.774 122.010 120.300 -0.106 0.000 2.145 77 Y HA -0.171 4.376 4.550 -0.004 0.000 0.286 77 Y C 2.202 177.972 175.900 -0.216 0.000 1.145 77 Y CA 1.259 59.286 58.100 -0.122 0.000 1.148 77 Y CB -0.383 37.805 38.460 -0.453 0.000 0.981 77 Y HN -0.136 nan 8.280 nan 0.000 0.507 78 I N -0.036 120.349 120.570 -0.308 0.000 2.179 78 I HA -0.337 3.830 4.170 -0.005 0.000 0.242 78 I C 2.756 178.683 176.117 -0.317 0.000 1.088 78 I CA 1.785 62.838 61.300 -0.412 0.000 1.357 78 I CB -0.446 37.403 38.000 -0.251 0.000 1.051 78 I HN 0.159 nan 8.210 nan 0.000 0.409 79 R N 1.090 121.455 120.500 -0.224 0.000 2.081 79 R HA -0.144 4.194 4.340 -0.005 0.000 0.235 79 R C 2.231 178.354 176.300 -0.294 0.000 1.131 79 R CA 1.475 57.453 56.100 -0.204 0.000 0.960 79 R CB -0.092 30.123 30.300 -0.141 0.000 0.856 79 R HN 0.329 nan 8.270 nan 0.000 0.436 80 L N -1.025 119.959 121.223 -0.398 0.000 2.307 80 L HA 0.051 4.388 4.340 -0.005 0.000 0.211 80 L C 1.001 177.245 176.870 -1.044 0.000 1.099 80 L CA 0.623 55.038 54.840 -0.709 0.000 0.816 80 L CB 0.170 41.736 42.059 -0.821 0.000 0.952 80 L HN 0.172 nan 8.230 nan 0.000 0.455 81 F N -1.204 118.496 119.950 -0.418 0.000 2.831 81 F HA 0.325 4.850 4.527 -0.004 0.000 0.334 81 F C 1.509 177.011 175.800 -0.496 0.000 1.071 81 F CA -0.642 57.067 58.000 -0.485 0.000 1.172 81 F CB -0.300 38.282 39.000 -0.697 0.000 1.054 81 F HN -0.156 nan 8.300 nan 0.000 0.572 82 G N 0.395 108.960 108.800 -0.391 0.000 2.606 82 G HA2 0.101 4.059 3.960 -0.005 0.000 0.252 82 G HA3 0.101 4.059 3.960 -0.005 0.000 0.252 82 G C -0.120 174.665 174.900 -0.192 0.000 1.206 82 G CA -0.484 44.415 45.100 -0.334 0.000 0.861 82 G HN -0.005 nan 8.290 nan 0.000 0.561 83 N N 0.759 119.382 118.700 -0.129 0.000 2.402 83 N HA 0.162 4.899 4.740 -0.005 0.000 0.259 83 N C 0.718 176.176 175.510 -0.085 0.000 1.167 83 N CA -0.029 52.971 53.050 -0.084 0.000 0.949 83 N CB 1.104 39.564 38.487 -0.045 0.000 1.212 83 N HN 0.561 nan 8.380 nan 0.000 0.493 84 S N 0.451 116.095 115.700 -0.094 0.000 2.614 84 S HA 0.755 5.223 4.470 -0.005 0.000 0.265 84 S C 0.733 175.285 174.600 -0.079 0.000 1.303 84 S CA -0.502 57.646 58.200 -0.087 0.000 1.000 84 S CB 1.775 64.921 63.200 -0.090 0.000 0.935 84 S HN 0.462 nan 8.310 nan 0.000 0.551 85 G N -0.425 108.323 108.800 -0.087 0.000 3.166 85 G HA2 0.806 4.763 3.960 -0.005 0.000 0.267 85 G HA3 0.806 4.763 3.960 -0.005 0.000 0.267 85 G C -1.245 173.591 174.900 -0.107 0.000 1.256 85 G CA -0.597 44.446 45.100 -0.096 0.000 0.859 85 G HN 1.436 nan 8.290 nan 0.000 0.590 86 A N -1.734 121.005 122.820 -0.136 0.000 2.547 86 A HA 0.535 4.852 4.320 -0.005 0.000 0.297 86 A C -0.791 176.667 177.584 -0.209 0.000 1.056 86 A CA -0.349 51.603 52.037 -0.141 0.000 0.688 86 A CB 1.074 20.020 19.000 -0.089 0.000 1.282 86 A HN 1.589 nan 8.150 nan 0.000 0.400 87 C N 1.659 120.816 119.300 -0.237 0.000 2.576 87 C HA 0.447 4.904 4.460 -0.005 0.000 0.401 87 C C 1.767 176.644 174.990 -0.188 0.000 1.314 87 C CA 0.348 59.201 59.018 -0.276 0.000 1.855 87 C CB -0.516 27.090 27.740 -0.224 0.000 2.537 87 C HN 0.850 nan 8.230 nan 0.000 0.578 88 S N 3.525 119.012 115.700 -0.354 0.000 2.447 88 S HA -0.063 4.404 4.470 -0.005 0.000 0.233 88 S C 1.860 176.468 174.600 0.013 0.000 1.006 88 S CA 1.263 59.333 58.200 -0.218 0.000 0.957 88 S CB 0.005 62.990 63.200 -0.358 0.000 0.773 88 S HN 0.963 nan 8.310 nan 0.000 0.507 89 A N 0.665 123.572 122.820 0.144 0.000 1.850 89 A HA -0.068 4.249 4.320 -0.005 0.000 0.212 89 A C 2.345 180.007 177.584 0.130 0.000 1.208 89 A CA 1.286 53.460 52.037 0.230 0.000 0.609 89 A CB -0.931 18.274 19.000 0.343 0.000 0.860 89 A HN 0.748 nan 8.150 nan 0.000 0.448 90 C N -2.938 116.444 119.300 0.137 0.000 2.926 90 C HA 0.570 5.028 4.460 -0.005 0.000 0.272 90 C C 1.936 176.972 174.990 0.076 0.000 1.249 90 C CA 0.275 59.357 59.018 0.108 0.000 1.691 90 C CB -0.323 27.499 27.740 0.138 0.000 1.983 90 C HN 1.671 nan 8.230 nan 0.000 0.615 91 G N 0.279 109.111 108.800 0.054 0.000 2.205 91 G HA2 -0.200 3.758 3.960 -0.005 0.000 0.261 91 G HA3 -0.200 3.758 3.960 -0.005 0.000 0.261 91 G C -0.011 174.906 174.900 0.028 0.000 0.980 91 G CA 0.535 45.649 45.100 0.023 0.000 0.632 91 G HN 0.654 nan 8.290 nan 0.000 0.533 92 Q N 1.051 120.899 119.800 0.082 0.000 2.260 92 Q HA 0.518 4.855 4.340 -0.005 0.000 0.242 92 Q C 0.999 177.044 176.000 0.076 0.000 0.932 92 Q CA 0.387 56.248 55.803 0.097 0.000 0.891 92 Q CB 1.411 30.235 28.738 0.144 0.000 1.222 92 Q HN 0.776 nan 8.270 nan 0.000 0.453 93 S N 0.910 116.636 115.700 0.043 0.000 2.568 93 S HA 0.311 4.778 4.470 -0.005 0.000 0.282 93 S C 0.237 174.854 174.600 0.029 0.000 1.338 93 S CA -0.307 57.895 58.200 0.004 0.000 1.045 93 S CB 0.221 63.416 63.200 -0.008 0.000 0.873 93 S HN 0.454 nan 8.310 nan 0.000 0.516 94 I N 2.651 123.192 120.570 -0.049 0.000 2.410 94 I HA 0.362 4.529 4.170 -0.005 0.000 0.286 94 I C -2.527 173.562 176.117 -0.048 0.000 1.009 94 I CA -2.720 58.548 61.300 -0.054 0.000 1.111 94 I CB 2.000 39.888 38.000 -0.187 0.000 1.262 94 I HN 0.424 nan 8.210 nan 0.000 0.443 95 P HA 0.033 nan 4.420 nan 0.000 0.267 95 P C 0.626 177.891 177.300 -0.059 0.000 1.200 95 P CA -0.058 63.012 63.100 -0.049 0.000 0.772 95 P CB 0.880 32.558 31.700 -0.037 0.000 0.855 96 A N 2.537 125.308 122.820 -0.081 0.000 2.032 96 A HA -0.214 4.103 4.320 -0.005 0.000 0.221 96 A C 2.000 179.553 177.584 -0.051 0.000 1.165 96 A CA 2.357 54.346 52.037 -0.079 0.000 0.645 96 A CB -1.621 17.304 19.000 -0.124 0.000 0.807 96 A HN 0.625 nan 8.150 nan 0.000 0.453 97 S N -0.898 114.773 115.700 -0.048 0.000 2.522 97 S HA 0.032 4.499 4.470 -0.005 0.000 0.227 97 S C 0.612 175.206 174.600 -0.010 0.000 0.986 97 S CA 0.419 58.605 58.200 -0.024 0.000 0.929 97 S CB -0.191 62.992 63.200 -0.028 0.000 0.769 97 S HN 0.666 nan 8.310 nan 0.000 0.529 98 E N 0.947 121.139 120.200 -0.013 0.000 2.249 98 E HA 0.407 4.754 4.350 -0.005 0.000 0.280 98 E C -0.760 175.836 176.600 -0.007 0.000 1.016 98 E CA -0.645 55.756 56.400 0.000 0.000 0.830 98 E CB 0.694 30.405 29.700 0.019 0.000 1.081 98 E HN 0.365 nan 8.360 nan 0.000 0.395 99 L N 4.321 125.542 121.223 -0.002 0.000 2.426 99 L HA 0.203 4.540 4.340 -0.005 0.000 0.271 99 L C -0.048 176.806 176.870 -0.027 0.000 1.169 99 L CA -0.297 54.533 54.840 -0.016 0.000 0.836 99 L CB 0.718 42.769 42.059 -0.013 0.000 1.112 99 L HN 0.413 nan 8.230 nan 0.000 0.465 100 V N 0.802 120.682 119.914 -0.057 0.000 3.040 100 V HA 0.607 4.725 4.120 -0.005 0.000 0.312 100 V C -0.266 175.741 176.094 -0.145 0.000 1.115 100 V CA -1.105 61.144 62.300 -0.085 0.000 0.998 100 V CB 2.255 34.017 31.823 -0.102 0.000 1.042 100 V HN 0.572 nan 8.190 nan 0.000 0.433 101 M N 2.322 121.785 119.600 -0.227 0.000 2.409 101 M HA 0.650 5.127 4.480 -0.005 0.000 0.329 101 M C -0.231 175.869 176.300 -0.332 0.000 1.180 101 M CA -0.252 54.750 55.300 -0.498 0.000 1.053 101 M CB 1.457 33.349 32.600 -1.180 0.000 1.586 101 M HN 0.790 nan 8.290 nan 0.000 0.461 102 R N 0.525 120.824 120.500 -0.335 0.000 2.686 102 R HA 0.889 5.227 4.340 -0.005 0.000 0.286 102 R C -1.249 175.108 176.300 0.095 0.000 0.969 102 R CA -0.754 55.319 56.100 -0.046 0.000 0.898 102 R CB 2.295 32.572 30.300 -0.038 0.000 1.183 102 R HN 0.855 nan 8.270 nan 0.000 0.456 103 A N 1.804 124.797 122.820 0.288 0.000 2.512 103 A HA 0.247 4.564 4.320 -0.005 0.000 0.294 103 A C -0.812 176.808 177.584 0.059 0.000 1.054 103 A CA -0.637 51.580 52.037 0.299 0.000 0.756 103 A CB 1.496 20.821 19.000 0.542 0.000 1.293 103 A HN 0.685 nan 8.150 nan 0.000 0.395 104 Q N 0.735 120.466 119.800 -0.115 0.000 2.453 104 Q HA -0.257 4.080 4.340 -0.005 0.000 0.294 104 Q C 1.117 177.053 176.000 -0.107 0.000 1.295 104 Q CA 2.142 57.791 55.803 -0.257 0.000 0.853 104 Q CB -1.847 26.395 28.738 -0.826 0.000 1.193 104 Q HN 2.658 nan 8.270 nan 0.000 0.461 105 G N -1.010 107.768 108.800 -0.038 0.000 2.179 105 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.260 105 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.260 105 G C 0.080 174.963 174.900 -0.027 0.000 0.977 105 G CA 0.306 45.393 45.100 -0.022 0.000 0.641 105 G HN 0.396 nan 8.290 nan 0.000 0.533 106 N N -0.340 118.351 118.700 -0.015 0.000 2.443 106 N HA 0.701 5.438 4.740 -0.005 0.000 0.293 106 N C 0.194 175.598 175.510 -0.178 0.000 1.159 106 N CA 0.207 53.187 53.050 -0.116 0.000 0.904 106 N CB 2.217 40.631 38.487 -0.123 0.000 1.214 106 N HN 0.814 nan 8.380 nan 0.000 0.513 107 V N -1.359 118.336 119.914 -0.364 0.000 2.864 107 V HA 0.722 4.840 4.120 -0.005 0.000 0.314 107 V C -1.418 174.328 176.094 -0.579 0.000 1.073 107 V CA -0.658 61.453 62.300 -0.314 0.000 0.956 107 V CB 1.255 32.958 31.823 -0.200 0.000 1.023 107 V HN 0.541 nan 8.190 nan 0.000 0.435 108 Y N 0.347 120.578 120.300 -0.116 0.000 2.492 108 Y HA 0.575 5.121 4.550 -0.006 0.000 0.346 108 Y C 0.252 176.082 175.900 -0.116 0.000 0.997 108 Y CA -0.733 57.327 58.100 -0.067 0.000 1.025 108 Y CB 1.527 40.058 38.460 0.118 0.000 1.263 108 Y HN 0.826 nan 8.280 nan 0.000 0.454 109 H N 2.018 121.172 119.070 0.141 0.000 3.038 109 H HA -0.046 4.509 4.556 -0.002 0.000 0.338 109 H C 0.644 176.033 175.328 0.102 0.000 1.041 109 H CA 0.081 56.179 56.048 0.084 0.000 1.394 109 H CB 0.724 30.527 29.762 0.069 0.000 1.357 109 H HN 0.631 nan 8.280 nan 0.000 0.600 110 L N 2.487 123.813 121.223 0.172 0.000 2.043 110 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 110 L C 1.967 178.921 176.870 0.140 0.000 1.075 110 L CA 1.868 56.772 54.840 0.105 0.000 0.752 110 L CB -0.332 41.759 42.059 0.053 0.000 0.891 110 L HN 0.615 nan 8.230 nan 0.000 0.432 111 K N -1.988 118.486 120.400 0.124 0.000 2.486 111 K HA 0.005 4.322 4.320 -0.005 0.000 0.194 111 K C 1.774 178.432 176.600 0.096 0.000 1.033 111 K CA 0.508 56.843 56.287 0.080 0.000 1.004 111 K CB -0.142 32.376 32.500 0.030 0.000 0.798 111 K HN 0.342 nan 8.250 nan 0.000 0.495 112 C N 0.237 119.643 119.300 0.177 0.000 2.696 112 C HA 0.144 4.601 4.460 -0.005 0.000 0.264 112 C C 0.701 175.779 174.990 0.148 0.000 1.288 112 C CA -0.597 58.533 59.018 0.185 0.000 1.717 112 C CB -0.945 26.982 27.740 0.312 0.000 1.893 112 C HN 0.272 nan 8.230 nan 0.000 0.577 113 F N 3.570 123.483 119.950 -0.062 0.000 2.605 113 F HA 0.319 4.843 4.527 -0.005 0.000 0.352 113 F C 0.871 176.537 175.800 -0.223 0.000 1.236 113 F CA -0.255 57.594 58.000 -0.252 0.000 1.267 113 F CB -0.287 38.573 39.000 -0.233 0.000 1.632 113 F HN 0.180 nan 8.300 nan 0.000 0.639 114 T N 0.279 114.616 114.554 -0.362 0.000 2.916 114 T HA 0.311 4.658 4.350 -0.005 0.000 0.292 114 T C -0.457 174.033 174.700 -0.351 0.000 1.055 114 T CA -0.994 60.938 62.100 -0.280 0.000 1.009 114 T CB 1.006 69.791 68.868 -0.139 0.000 1.118 114 T HN 0.367 nan 8.240 nan 0.000 0.497 115 C N 2.211 121.361 119.300 -0.250 0.000 2.648 115 C HA 0.336 4.793 4.460 -0.005 0.000 0.415 115 C C 2.051 176.908 174.990 -0.222 0.000 1.366 115 C CA 0.051 58.938 59.018 -0.219 0.000 1.756 115 C CB -1.016 26.681 27.740 -0.070 0.000 2.549 115 C HN 1.005 nan 8.230 nan 0.000 0.597 116 S N 3.334 118.800 115.700 -0.390 0.000 2.447 116 S HA -0.105 4.362 4.470 -0.005 0.000 0.233 116 S C 1.760 176.305 174.600 -0.092 0.000 1.006 116 S CA 1.894 59.895 58.200 -0.333 0.000 0.957 116 S CB -0.052 62.758 63.200 -0.650 0.000 0.773 116 S HN 0.961 nan 8.310 nan 0.000 0.507 117 T N 0.930 115.503 114.554 0.031 0.000 2.837 117 T HA -0.034 4.313 4.350 -0.005 0.000 0.248 117 T C 2.213 176.945 174.700 0.054 0.000 1.033 117 T CA 1.279 63.448 62.100 0.116 0.000 1.150 117 T CB -0.352 68.648 68.868 0.220 0.000 0.865 117 T HN 0.728 nan 8.240 nan 0.000 0.425 118 C N 0.912 120.239 119.300 0.045 0.000 2.780 118 C HA 0.518 4.975 4.460 -0.005 0.000 0.267 118 C C 1.389 176.381 174.990 0.003 0.000 1.266 118 C CA -0.602 58.433 59.018 0.030 0.000 1.709 118 C CB -0.770 26.998 27.740 0.047 0.000 1.975 118 C HN 0.636 nan 8.230 nan 0.000 0.582 119 R N -0.574 119.913 120.500 -0.022 0.000 3.840 119 R HA -0.141 4.196 4.340 -0.005 0.000 0.464 119 R C -0.814 175.463 176.300 -0.037 0.000 0.986 119 R CA 0.896 56.973 56.100 -0.038 0.000 1.305 119 R CB -2.480 27.806 30.300 -0.023 0.000 1.950 119 R HN 0.571 nan 8.270 nan 0.000 0.526 120 N N 1.940 120.624 118.700 -0.027 0.000 2.458 120 N HA -0.004 4.734 4.740 -0.005 0.000 0.258 120 N C 0.183 175.662 175.510 -0.051 0.000 1.219 120 N CA 0.239 53.276 53.050 -0.021 0.000 0.902 120 N CB 0.458 38.946 38.487 0.003 0.000 1.076 120 N HN 0.156 nan 8.380 nan 0.000 0.455 121 R N 2.744 123.227 120.500 -0.030 0.000 2.401 121 R HA 0.146 4.484 4.340 -0.005 0.000 0.299 121 R C -0.454 175.831 176.300 -0.024 0.000 1.064 121 R CA -0.278 55.806 56.100 -0.025 0.000 1.000 121 R CB 0.177 30.484 30.300 0.012 0.000 0.973 121 R HN 0.488 nan 8.270 nan 0.000 0.438 122 L N 5.651 126.838 121.223 -0.061 0.000 2.326 122 L HA 0.371 4.708 4.340 -0.005 0.000 0.278 122 L C 0.092 177.024 176.870 0.103 0.000 1.092 122 L CA -0.649 54.162 54.840 -0.047 0.000 0.810 122 L CB 1.347 43.216 42.059 -0.316 0.000 1.153 122 L HN 0.470 nan 8.230 nan 0.000 0.439 123 V N 0.864 120.818 119.914 0.066 0.000 3.074 123 V HA 0.660 4.778 4.120 -0.005 0.000 0.314 123 V C -2.685 173.440 176.094 0.052 0.000 1.117 123 V CA -2.880 59.456 62.300 0.059 0.000 1.014 123 V CB 1.707 33.554 31.823 0.039 0.000 1.057 123 V HN 0.470 nan 8.190 nan 0.000 0.438 124 P HA 0.313 nan 4.420 nan 0.000 0.262 124 P C 0.957 178.284 177.300 0.046 0.000 1.182 124 P CA 2.075 65.194 63.100 0.032 0.000 0.761 124 P CB 0.618 32.325 31.700 0.012 0.000 0.795 125 G N 2.038 110.875 108.800 0.062 0.000 2.234 125 G HA2 -0.197 3.761 3.960 -0.005 0.000 0.235 125 G HA3 -0.197 3.761 3.960 -0.005 0.000 0.235 125 G C 0.028 174.973 174.900 0.075 0.000 0.997 125 G CA -0.281 44.855 45.100 0.061 0.000 0.623 125 G HN 0.498 nan 8.290 nan 0.000 0.514 126 D N 1.083 121.536 120.400 0.088 0.000 2.399 126 D HA 0.424 5.062 4.640 -0.005 0.000 0.241 126 D C 1.092 177.480 176.300 0.148 0.000 1.133 126 D CA 0.133 54.189 54.000 0.094 0.000 0.890 126 D CB 0.474 41.320 40.800 0.077 0.000 1.201 126 D HN 0.404 nan 8.370 nan 0.000 0.432 127 R N 1.161 121.713 120.500 0.087 0.000 2.410 127 R HA 0.505 4.843 4.340 -0.005 0.000 0.288 127 R C -0.269 176.098 176.300 0.113 0.000 1.051 127 R CA -0.467 55.662 56.100 0.048 0.000 1.021 127 R CB 0.648 30.905 30.300 -0.072 0.000 1.032 127 R HN 0.418 nan 8.270 nan 0.000 0.481 128 F N -1.093 118.739 119.950 -0.197 0.000 2.686 128 F HA 0.475 5.000 4.527 -0.003 0.000 0.311 128 F C -1.221 174.397 175.800 -0.302 0.000 1.128 128 F CA -1.166 56.726 58.000 -0.179 0.000 0.946 128 F CB 1.338 40.283 39.000 -0.092 0.000 1.336 128 F HN 0.318 nan 8.300 nan 0.000 0.457 129 H N 0.432 119.560 119.070 0.096 0.000 2.621 129 H HA 0.403 4.956 4.556 -0.006 0.000 0.360 129 H C -1.984 173.519 175.328 0.292 0.000 1.163 129 H CA -0.660 55.423 56.048 0.058 0.000 1.194 129 H CB 2.665 32.500 29.762 0.121 0.000 1.649 129 H HN 0.851 nan 8.280 nan 0.000 0.532 130 Y N 1.792 122.214 120.300 0.203 0.000 2.331 130 Y HA 0.383 4.930 4.550 -0.004 0.000 0.326 130 Y C -1.685 174.339 175.900 0.208 0.000 1.020 130 Y CA -0.810 57.427 58.100 0.229 0.000 1.136 130 Y CB 0.602 39.175 38.460 0.188 0.000 1.157 130 Y HN 0.426 nan 8.280 nan 0.000 0.444 131 I N 6.189 126.769 120.570 0.017 0.000 2.439 131 I HA 0.317 4.484 4.170 -0.005 0.000 0.283 131 I C -0.429 175.587 176.117 -0.168 0.000 1.023 131 I CA -0.717 60.595 61.300 0.019 0.000 1.100 131 I CB 1.520 39.582 38.000 0.104 0.000 1.238 131 I HN 0.685 nan 8.210 nan 0.000 0.445 132 N N 5.324 123.936 118.700 -0.146 0.000 2.725 132 N HA -0.221 4.517 4.740 -0.005 0.000 0.251 132 N C 1.089 176.459 175.510 -0.233 0.000 1.031 132 N CA 1.364 54.354 53.050 -0.100 0.000 0.720 132 N CB -0.731 37.746 38.487 -0.016 0.000 0.930 132 N HN 1.220 nan 8.380 nan 0.000 0.543 133 G N -2.202 106.209 108.800 -0.650 0.000 2.268 133 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.240 133 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.240 133 G C 0.112 174.751 174.900 -0.435 0.000 1.010 133 G CA 0.419 45.268 45.100 -0.419 0.000 0.618 133 G HN 0.531 nan 8.290 nan 0.000 0.516 134 S N 1.196 116.635 115.700 -0.435 0.000 2.499 134 S HA 0.638 5.105 4.470 -0.005 0.000 0.275 134 S C 0.412 174.681 174.600 -0.553 0.000 1.257 134 S CA -0.332 57.604 58.200 -0.439 0.000 1.050 134 S CB 1.076 64.078 63.200 -0.330 0.000 0.937 134 S HN 0.455 nan 8.310 nan 0.000 0.490 135 L N 3.789 124.658 121.223 -0.590 0.000 2.334 135 L HA 0.591 4.929 4.340 -0.005 0.000 0.277 135 L C -0.935 175.510 176.870 -0.708 0.000 1.075 135 L CA -0.332 54.267 54.840 -0.402 0.000 0.804 135 L CB 0.505 42.273 42.059 -0.485 0.000 1.174 135 L HN 0.534 nan 8.230 nan 0.000 0.438 136 F N 0.700 120.700 119.950 0.083 0.000 2.561 136 F HA 0.386 4.911 4.527 -0.003 0.000 0.313 136 F C 0.427 176.312 175.800 0.142 0.000 1.126 136 F CA -0.968 57.081 58.000 0.082 0.000 0.918 136 F CB 1.274 40.328 39.000 0.090 0.000 1.199 136 F HN 0.531 nan 8.300 nan 0.000 0.444 137 C N 0.893 120.333 119.300 0.234 0.000 2.639 137 C HA 0.263 4.721 4.460 -0.005 0.000 0.360 137 C C 1.951 177.042 174.990 0.169 0.000 1.351 137 C CA -0.343 58.770 59.018 0.160 0.000 2.408 137 C CB 0.825 28.622 27.740 0.096 0.000 2.517 137 C HN 1.085 nan 8.230 nan 0.000 0.696 138 E N -0.143 120.052 120.200 -0.009 0.000 2.130 138 E HA -0.238 4.109 4.350 -0.005 0.000 0.196 138 E C 1.454 177.917 176.600 -0.230 0.000 0.998 138 E CA 1.667 57.962 56.400 -0.176 0.000 0.806 138 E CB -0.175 29.255 29.700 -0.451 0.000 0.738 138 E HN 0.841 nan 8.360 nan 0.000 0.459 139 H N -0.828 118.313 119.070 0.118 0.000 2.551 139 H HA 0.128 4.681 4.556 -0.006 0.000 0.271 139 H C 0.001 175.370 175.328 0.067 0.000 0.984 139 H CA 0.324 56.419 56.048 0.077 0.000 1.164 139 H CB 0.554 30.349 29.762 0.056 0.000 1.437 139 H HN 0.113 nan 8.280 nan 0.000 0.550 140 D N 0.942 121.435 120.400 0.155 0.000 2.788 140 D HA 0.036 4.673 4.640 -0.005 0.000 0.289 140 D C 0.520 176.823 176.300 0.006 0.000 1.340 140 D CA -0.272 53.796 54.000 0.114 0.000 0.831 140 D CB 0.790 41.710 40.800 0.200 0.000 1.103 140 D HN 0.168 nan 8.370 nan 0.000 0.476 141 R N 2.639 123.096 120.500 -0.071 0.000 2.486 141 R HA 0.003 4.341 4.340 -0.005 0.000 0.303 141 R C -2.086 173.966 176.300 -0.414 0.000 0.958 141 R CA -0.437 55.442 56.100 -0.368 0.000 1.077 141 R CB 0.390 30.487 30.300 -0.339 0.000 0.921 141 R HN -0.106 nan 8.270 nan 0.000 0.406 142 P HA 0.087 nan 4.420 nan 0.000 0.238 142 P C -0.037 177.031 177.300 -0.387 0.000 1.794 142 P CA -0.244 62.487 63.100 -0.615 0.000 1.088 142 P CB 1.029 32.062 31.700 -1.111 0.000 1.923 143 T N 1.426 115.819 114.554 -0.269 0.000 2.720 143 T HA -0.173 4.175 4.350 -0.005 0.000 0.268 143 T C 1.929 176.540 174.700 -0.149 0.000 1.037 143 T CA 1.981 63.968 62.100 -0.187 0.000 1.144 143 T CB -0.286 68.503 68.868 -0.132 0.000 0.864 143 T HN 0.328 nan 8.240 nan 0.000 0.444 144 A N 1.181 123.917 122.820 -0.140 0.000 1.908 144 A HA -0.028 4.289 4.320 -0.005 0.000 0.218 144 A C 2.322 179.842 177.584 -0.106 0.000 1.181 144 A CA 1.288 53.262 52.037 -0.104 0.000 0.627 144 A CB -0.876 18.071 19.000 -0.089 0.000 0.818 144 A HN 0.475 nan 8.150 nan 0.000 0.445 145 L N -0.624 120.511 121.223 -0.146 0.000 2.056 145 L HA -0.062 4.275 4.340 -0.005 0.000 0.207 145 L C 1.175 177.981 176.870 -0.106 0.000 1.078 145 L CA 0.456 55.221 54.840 -0.124 0.000 0.749 145 L CB -0.446 41.514 42.059 -0.166 0.000 0.901 145 L HN 0.345 nan 8.230 nan 0.000 0.433 301 V N 2.497 122.328 119.914 -0.138 0.000 2.461 301 V HA 0.408 4.525 4.120 -0.005 0.000 0.275 301 V C 0.529 176.425 176.094 -0.330 0.000 1.047 301 V CA -0.045 62.044 62.300 -0.351 0.000 0.955 301 V CB 1.130 32.820 31.823 -0.221 0.000 0.988 301 V HN 0.504 nan 8.190 nan 0.000 0.471 302 M N 4.633 123.915 119.600 -0.530 0.000 2.644 302 M HA 0.611 5.089 4.480 -0.005 0.000 0.316 302 M C -0.892 175.274 176.300 -0.223 0.000 1.200 302 M CA -0.356 54.646 55.300 -0.497 0.000 0.944 302 M CB 2.223 34.191 32.600 -1.054 0.000 1.691 302 M HN 0.389 nan 8.290 nan 0.000 0.471 303 V N 2.746 122.673 119.914 0.021 0.000 2.417 303 V HA 0.361 4.479 4.120 -0.005 0.000 0.291 303 V C -0.588 175.714 176.094 0.347 0.000 1.024 303 V CA -1.066 61.340 62.300 0.176 0.000 0.861 303 V CB 1.507 33.378 31.823 0.080 0.000 0.985 303 V HN 0.605 nan 8.190 nan 0.000 0.436 304 V N 4.748 124.894 119.914 0.387 0.000 2.540 304 V HA 0.284 4.401 4.120 -0.005 0.000 0.297 304 V C 1.221 177.389 176.094 0.122 0.000 1.024 304 V CA 0.559 63.008 62.300 0.249 0.000 1.105 304 V CB 0.676 32.573 31.823 0.123 0.000 0.938 304 V HN 1.006 nan 8.190 nan 0.000 0.482 305 G N 3.937 112.781 108.800 0.073 0.000 2.562 305 G HA2 0.338 4.296 3.960 -0.005 0.000 0.275 305 G HA3 0.338 4.296 3.960 -0.005 0.000 0.275 305 G C -0.100 174.785 174.900 -0.025 0.000 1.196 305 G CA -0.565 44.548 45.100 0.021 0.000 0.908 305 G HN 0.645 nan 8.290 nan 0.000 0.524 306 E N 0.755 120.943 120.200 -0.020 0.000 2.404 306 E HA 0.119 4.467 4.350 -0.005 0.000 0.261 306 E C -1.759 174.805 176.600 -0.059 0.000 1.074 306 E CA -1.001 55.380 56.400 -0.032 0.000 0.917 306 E CB 0.630 30.320 29.700 -0.017 0.000 0.965 306 E HN 0.234 nan 8.360 nan 0.000 0.433 307 P HA 0.030 nan 4.420 nan 0.000 0.269 307 P C -0.213 177.056 177.300 -0.052 0.000 1.209 307 P CA -0.005 63.047 63.100 -0.080 0.000 0.776 307 P CB 0.756 32.417 31.700 -0.065 0.000 0.876 308 T N 1.204 115.725 114.554 -0.055 0.000 2.901 308 T HA 0.490 4.837 4.350 -0.005 0.000 0.293 308 T C -0.419 174.264 174.700 -0.028 0.000 1.084 308 T CA -0.842 61.239 62.100 -0.033 0.000 1.008 308 T CB 0.528 69.377 68.868 -0.031 0.000 1.170 308 T HN 0.152 nan 8.240 nan 0.000 0.509 309 L N 4.290 125.507 121.223 -0.009 0.000 2.416 309 L HA 0.219 4.556 4.340 -0.005 0.000 0.272 309 L C 1.875 178.739 176.870 -0.010 0.000 1.161 309 L CA -0.451 54.388 54.840 -0.001 0.000 0.845 309 L CB 0.552 42.626 42.059 0.026 0.000 1.119 309 L HN 0.837 nan 8.230 nan 0.000 0.464 310 M N 3.090 122.674 119.600 -0.026 0.000 2.082 310 M HA -0.138 4.339 4.480 -0.005 0.000 0.258 310 M C 1.798 178.082 176.300 -0.027 0.000 1.069 310 M CA 2.426 57.701 55.300 -0.042 0.000 1.102 310 M CB -0.660 31.905 32.600 -0.059 0.000 1.336 310 M HN 0.703 nan 8.290 nan 0.000 0.404 311 G N -1.101 107.692 108.800 -0.011 0.000 2.484 311 G HA2 0.324 4.281 3.960 -0.005 0.000 0.218 311 G HA3 0.324 4.281 3.960 -0.005 0.000 0.218 311 G C 1.007 175.947 174.900 0.066 0.000 1.130 311 G CA 0.649 45.752 45.100 0.004 0.000 0.784 311 G HN 1.016 nan 8.290 nan 0.000 0.543 312 G N -0.154 108.688 108.800 0.071 0.000 2.601 312 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.252 312 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.252 312 G C -0.264 174.720 174.900 0.141 0.000 1.294 312 G CA -0.133 45.013 45.100 0.077 0.000 0.912 312 G HN 0.372 nan 8.290 nan 0.000 0.574 313 E N 0.214 120.468 120.200 0.089 0.000 2.366 313 E HA 0.551 4.898 4.350 -0.005 0.000 0.266 313 E C 0.012 176.705 176.600 0.155 0.000 1.051 313 E CA 0.357 56.784 56.400 0.045 0.000 0.884 313 E CB 0.956 30.647 29.700 -0.016 0.000 1.006 313 E HN 0.633 nan 8.360 nan 0.000 0.417 314 F N -1.806 118.174 119.950 0.049 0.000 2.599 314 F HA 0.679 5.203 4.527 -0.005 0.000 0.311 314 F C 0.286 176.141 175.800 0.092 0.000 1.076 314 F CA -1.324 56.719 58.000 0.072 0.000 0.937 314 F CB 0.673 39.728 39.000 0.093 0.000 1.282 314 F HN 0.345 nan 8.300 nan 0.000 0.460 315 G N 0.332 109.282 108.800 0.251 0.000 2.606 315 G HA2 0.318 4.275 3.960 -0.005 0.000 0.252 315 G HA3 0.318 4.275 3.960 -0.005 0.000 0.252 315 G C -0.316 174.719 174.900 0.226 0.000 1.206 315 G CA -0.167 45.022 45.100 0.150 0.000 0.861 315 G HN 0.932 nan 8.290 nan 0.000 0.561 316 D N -0.564 119.902 120.400 0.110 0.000 2.395 316 D HA 0.040 4.678 4.640 -0.005 0.000 0.226 316 D C 1.213 177.550 176.300 0.063 0.000 1.146 316 D CA -0.138 53.923 54.000 0.102 0.000 0.830 316 D CB 0.304 41.104 40.800 -0.001 0.000 0.958 316 D HN 0.278 nan 8.370 nan 0.000 0.501 317 E N 0.929 121.188 120.200 0.099 0.000 2.160 317 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 317 E C 0.685 177.294 176.600 0.015 0.000 0.991 317 E CA 0.961 57.392 56.400 0.051 0.000 0.810 317 E CB -0.094 29.647 29.700 0.069 0.000 0.742 317 E HN 0.473 nan 8.360 nan 0.000 0.466 318 D N 0.412 120.831 120.400 0.032 0.000 2.349 318 D HA 0.006 4.643 4.640 -0.005 0.000 0.214 318 D C 0.275 176.423 176.300 -0.253 0.000 1.063 318 D CA 0.006 53.972 54.000 -0.056 0.000 0.847 318 D CB 0.262 41.062 40.800 -0.001 0.000 0.933 318 D HN 0.238 nan 8.370 nan 0.000 0.513 319 E N 1.422 121.408 120.200 -0.358 0.000 2.338 319 E HA 0.132 4.480 4.350 -0.005 0.000 0.272 319 E C -0.293 176.051 176.600 -0.427 0.000 1.029 319 E CA -0.322 55.627 56.400 -0.751 0.000 0.872 319 E CB 0.626 29.956 29.700 -0.616 0.000 1.015 319 E HN -0.250 nan 8.360 nan 0.000 0.417 320 R N 4.651 124.886 120.500 -0.441 0.000 2.468 320 R HA 0.314 4.652 4.340 -0.005 0.000 0.302 320 R C -0.562 175.598 176.300 -0.234 0.000 1.041 320 R CA -0.657 55.288 56.100 -0.259 0.000 0.899 320 R CB 0.691 30.866 30.300 -0.209 0.000 1.167 320 R HN 0.618 nan 8.270 nan 0.000 0.483 321 L N 3.786 124.911 121.223 -0.164 0.000 2.483 321 L HA 0.288 4.625 4.340 -0.005 0.000 0.276 321 L C 0.651 177.467 176.870 -0.090 0.000 1.213 321 L CA 0.123 54.892 54.840 -0.120 0.000 0.843 321 L CB 0.352 42.369 42.059 -0.070 0.000 1.107 321 L HN 0.388 nan 8.230 nan 0.000 0.487 322 I N 1.303 121.827 120.570 -0.077 0.000 2.359 322 I HA 0.233 4.400 4.170 -0.005 0.000 0.294 322 I C -0.051 176.072 176.117 0.011 0.000 0.987 322 I CA -0.178 61.092 61.300 -0.050 0.000 1.225 322 I CB 1.775 39.724 38.000 -0.085 0.000 1.366 322 I HN 0.524 nan 8.210 nan 0.000 0.466 323 T N 5.943 120.542 114.554 0.075 0.000 2.779 323 T HA 0.417 4.765 4.350 -0.005 0.000 0.280 323 T C -0.111 174.658 174.700 0.116 0.000 0.987 323 T CA -0.699 61.457 62.100 0.094 0.000 0.966 323 T CB 0.772 69.714 68.868 0.123 0.000 0.933 323 T HN 0.421 nan 8.240 nan 0.000 0.442 324 R N 2.802 123.356 120.500 0.090 0.000 2.234 324 R HA 0.563 4.900 4.340 -0.005 0.000 0.324 324 R C -0.522 175.866 176.300 0.146 0.000 1.054 324 R CA -0.330 55.838 56.100 0.113 0.000 0.912 324 R CB 0.519 30.859 30.300 0.067 0.000 1.030 324 R HN 0.481 nan 8.270 nan 0.000 0.455 325 L N 1.555 122.897 121.223 0.199 0.000 2.354 325 L HA 0.438 4.776 4.340 -0.005 0.000 0.269 325 L C -0.084 176.937 176.870 0.252 0.000 1.005 325 L CA -0.841 54.117 54.840 0.198 0.000 0.819 325 L CB 2.156 44.332 42.059 0.194 0.000 1.311 325 L HN 0.563 nan 8.230 nan 0.000 0.423 326 E N 1.892 122.204 120.200 0.186 0.000 2.197 326 E HA 0.155 4.502 4.350 -0.005 0.000 0.281 326 E C -0.613 175.981 176.600 -0.011 0.000 0.995 326 E CA -0.627 55.798 56.400 0.041 0.000 0.808 326 E CB 1.222 30.940 29.700 0.030 0.000 1.093 326 E HN 0.459 nan 8.360 nan 0.000 0.394 327 N N 0.000 118.652 118.700 -0.080 0.000 1.763 327 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 327 N CA 0.000 53.051 53.050 0.002 0.000 0.885 327 N CB 0.000 38.490 38.487 0.005 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667