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 2itg_1_A DATA FIRST_RESID 51 DATA SEQUENCE HGQVDCSPGI WQLDCTHLEG KVILVAVHVA SGYIEAEVIP AETGQETAYF DATA SEQUENCE LLKLAGRWPV KTVHTDNGSN FTSTTVKAAC WWAGIKQEFG IPYNPQSQGV DATA SEQUENCE IESMNKELKK IIGQVRDQAE HLKTAVQMAV FIHNHKRKGG IGGYSAGERI DATA SEQUENCE VDIIATDIQT 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 51 H HA 0.000 nan 4.556 nan 0.000 0.296 51 H C 0.000 175.264 175.328 -0.107 0.000 0.993 51 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 51 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 52 G N 1.183 110.010 108.800 0.045 0.000 1.876 52 G HA2 -0.121 3.840 3.960 0.001 0.000 0.059 52 G HA3 -0.121 3.840 3.960 0.001 0.000 0.059 52 G C -1.023 173.874 174.900 -0.006 0.000 0.755 52 G CA -0.409 44.692 45.100 0.002 0.000 1.092 52 G HN 0.045 nan 8.290 nan 0.000 0.322 53 Q N 2.556 122.351 119.800 -0.009 0.000 2.641 53 Q HA 0.402 4.743 4.340 0.001 0.000 0.225 53 Q C 0.812 176.786 176.000 -0.044 0.000 1.309 53 Q CA 0.057 55.845 55.803 -0.025 0.000 0.935 53 Q CB 0.718 29.442 28.738 -0.024 0.000 1.557 53 Q HN 0.566 nan 8.270 nan 0.000 0.563 54 V N 0.101 119.985 119.914 -0.050 0.000 3.376 54 V HA -0.109 4.011 4.120 0.001 0.000 0.303 54 V C 1.953 177.985 176.094 -0.103 0.000 1.100 54 V CA -0.076 62.178 62.300 -0.076 0.000 1.126 54 V CB 0.519 32.298 31.823 -0.074 0.000 1.085 54 V HN 0.648 nan 8.190 nan 0.000 0.480 55 D N -0.332 119.990 120.400 -0.130 0.000 2.248 55 D HA -0.216 4.425 4.640 0.001 0.000 0.189 55 D C 0.614 176.830 176.300 -0.140 0.000 1.011 55 D CA 2.523 56.438 54.000 -0.143 0.000 0.868 55 D CB 0.169 40.868 40.800 -0.168 0.000 0.931 55 D HN 0.656 nan 8.370 nan 0.000 0.449 56 C N -1.923 117.282 119.300 -0.158 0.000 3.221 56 C HA 0.465 4.926 4.460 0.001 0.000 0.371 56 C C -0.300 174.615 174.990 -0.125 0.000 2.951 56 C CA -0.692 58.239 59.018 -0.144 0.000 1.273 56 C CB 1.156 28.791 27.740 -0.175 0.000 3.371 56 C HN 0.209 nan 8.230 nan 0.000 0.457 57 S N 1.905 117.543 115.700 -0.103 0.000 2.548 57 S HA 0.196 4.666 4.470 0.001 0.000 0.277 57 S C -1.725 172.849 174.600 -0.044 0.000 1.315 57 S CA -0.347 57.819 58.200 -0.056 0.000 1.050 57 S CB 1.097 64.285 63.200 -0.021 0.000 0.918 57 S HN 0.460 nan 8.310 nan 0.000 0.497 58 P HA -0.097 nan 4.420 nan 0.000 0.217 58 P C 0.725 178.145 177.300 0.200 0.000 1.148 58 P CA 0.940 64.096 63.100 0.093 0.000 0.834 58 P CB 0.096 31.835 31.700 0.064 0.000 0.783 59 G N -1.040 107.860 108.800 0.166 0.000 4.486 59 G HA2 0.424 4.384 3.960 0.001 0.000 0.306 59 G HA3 0.424 4.384 3.960 0.001 0.000 0.306 59 G C -0.242 174.834 174.900 0.295 0.000 1.331 59 G CA -0.161 45.099 45.100 0.267 0.000 1.113 59 G HN 0.148 nan 8.290 nan 0.000 0.594 60 I N 0.228 120.898 120.570 0.166 0.000 2.418 60 I HA 0.521 4.691 4.170 0.001 0.000 0.287 60 I C -0.936 175.132 176.117 -0.081 0.000 1.008 60 I CA -0.833 60.523 61.300 0.094 0.000 1.104 60 I CB 1.646 39.604 38.000 -0.070 0.000 1.264 60 I HN 0.096 nan 8.210 nan 0.000 0.438 61 W N 3.651 125.016 121.300 0.107 0.000 2.929 61 W HA 0.572 5.232 4.660 0.000 0.000 0.345 61 W C -0.352 176.250 176.519 0.138 0.000 1.151 61 W CA -0.677 56.746 57.345 0.130 0.000 1.111 61 W CB 1.104 30.668 29.460 0.173 0.000 1.449 61 W HN 0.274 nan 8.180 nan 0.000 0.572 62 Q N 2.336 122.345 119.800 0.349 0.000 2.320 62 Q HA 0.556 4.896 4.340 0.001 0.000 0.268 62 Q C -1.975 174.186 176.000 0.269 0.000 1.023 62 Q CA -0.475 55.485 55.803 0.262 0.000 0.744 62 Q CB 1.431 30.256 28.738 0.146 0.000 1.246 62 Q HN 0.613 nan 8.270 nan 0.000 0.462 63 L N 3.316 124.704 121.223 0.276 0.000 2.305 63 L HA 0.697 5.038 4.340 0.001 0.000 0.284 63 L C -1.520 175.383 176.870 0.055 0.000 1.013 63 L CA -0.334 54.629 54.840 0.206 0.000 0.819 63 L CB 1.298 43.557 42.059 0.333 0.000 1.227 63 L HN 0.706 nan 8.230 nan 0.000 0.417 64 D N 4.546 124.938 120.400 -0.014 0.000 2.402 64 D HA 0.264 4.905 4.640 0.001 0.000 0.252 64 D C -0.580 175.664 176.300 -0.094 0.000 1.294 64 D CA -0.162 53.801 54.000 -0.061 0.000 0.948 64 D CB 1.166 41.950 40.800 -0.026 0.000 1.202 64 D HN 0.528 nan 8.370 nan 0.000 0.561 65 C N 2.188 121.416 119.300 -0.121 0.000 2.563 65 C HA 0.351 4.812 4.460 0.001 0.000 0.411 65 C C 1.031 175.939 174.990 -0.136 0.000 1.386 65 C CA -0.324 58.603 59.018 -0.153 0.000 1.703 65 C CB -0.792 26.864 27.740 -0.140 0.000 2.596 65 C HN 0.537 nan 8.230 nan 0.000 0.605 66 T N 1.766 116.209 114.554 -0.186 0.000 2.773 66 T HA 0.565 4.916 4.350 0.001 0.000 0.278 66 T C -0.672 173.845 174.700 -0.306 0.000 1.011 66 T CA -0.456 61.567 62.100 -0.129 0.000 1.014 66 T CB 1.284 70.116 68.868 -0.060 0.000 1.293 66 T HN 0.751 nan 8.240 nan 0.000 0.554 67 H N -0.391 118.675 119.070 -0.006 0.000 2.930 67 H HA 0.752 5.308 4.556 0.001 0.000 0.371 67 H C -1.611 173.720 175.328 0.005 0.000 1.169 67 H CA -0.665 55.382 56.048 -0.002 0.000 1.157 67 H CB 2.340 32.100 29.762 -0.003 0.000 1.789 67 H HN 0.385 nan 8.280 nan 0.000 0.547 68 L N 1.531 122.838 121.223 0.140 0.000 3.206 68 L HA 0.093 4.433 4.340 0.001 0.000 0.260 68 L C -0.755 176.158 176.870 0.070 0.000 0.959 68 L CA -0.084 54.806 54.840 0.084 0.000 1.061 68 L CB 1.107 43.198 42.059 0.054 0.000 1.760 68 L HN 0.870 nan 8.230 nan 0.000 0.495 69 E N 4.062 124.296 120.200 0.057 0.000 2.222 69 E HA -0.231 4.120 4.350 0.001 0.000 0.189 69 E C 1.201 177.835 176.600 0.057 0.000 1.415 69 E CA 0.928 57.356 56.400 0.047 0.000 0.689 69 E CB -1.182 28.542 29.700 0.041 0.000 1.107 69 E HN 1.393 nan 8.360 nan 0.000 0.350 70 G N 0.957 109.799 108.800 0.069 0.000 2.335 70 G HA2 -0.424 3.536 3.960 0.001 0.000 0.264 70 G HA3 -0.424 3.536 3.960 0.001 0.000 0.264 70 G C 0.272 175.233 174.900 0.101 0.000 0.990 70 G CA 1.634 46.783 45.100 0.081 0.000 0.647 70 G HN 0.397 nan 8.290 nan 0.000 0.561 71 K N 0.028 120.473 120.400 0.076 0.000 2.185 71 K HA 0.575 4.895 4.320 0.001 0.000 0.269 71 K C -0.093 176.501 176.600 -0.011 0.000 0.987 71 K CA -0.925 55.385 56.287 0.037 0.000 0.865 71 K CB 2.824 35.341 32.500 0.028 0.000 1.090 71 K HN -0.031 nan 8.250 nan 0.000 0.450 72 V N 5.478 125.331 119.914 -0.101 0.000 2.381 72 V HA 0.072 4.192 4.120 0.001 0.000 0.257 72 V C 0.556 176.545 176.094 -0.176 0.000 1.057 72 V CA -0.118 62.014 62.300 -0.280 0.000 1.013 72 V CB -0.681 30.953 31.823 -0.316 0.000 1.069 72 V HN 0.640 nan 8.190 nan 0.000 0.484 73 I N 4.986 125.471 120.570 -0.142 0.000 3.004 73 I HA 0.232 4.403 4.170 0.001 0.000 0.287 73 I C -0.140 175.904 176.117 -0.123 0.000 1.144 73 I CA -0.271 60.980 61.300 -0.082 0.000 1.353 73 I CB 1.080 39.058 38.000 -0.036 0.000 1.417 73 I HN 0.368 nan 8.210 nan 0.000 0.602 74 L N 5.449 126.602 121.223 -0.116 0.000 2.446 74 L HA 0.399 4.740 4.340 0.001 0.000 0.268 74 L C -0.827 175.907 176.870 -0.228 0.000 0.975 74 L CA -0.388 54.316 54.840 -0.228 0.000 0.848 74 L CB 1.467 43.313 42.059 -0.355 0.000 1.225 74 L HN 0.207 nan 8.230 nan 0.000 0.410 75 V N 4.908 124.730 119.914 -0.154 0.000 2.348 75 V HA 0.759 4.880 4.120 0.001 0.000 0.270 75 V C 0.638 176.751 176.094 0.032 0.000 1.037 75 V CA -0.301 61.977 62.300 -0.036 0.000 0.872 75 V CB 0.966 32.787 31.823 -0.003 0.000 1.002 75 V HN 0.908 nan 8.190 nan 0.000 0.464 76 A N 5.493 128.440 122.820 0.212 0.000 2.290 76 A HA 0.820 5.140 4.320 0.001 0.000 0.310 76 A C -0.564 177.313 177.584 0.489 0.000 1.202 76 A CA -0.418 51.899 52.037 0.466 0.000 0.837 76 A CB 1.033 20.506 19.000 0.788 0.000 1.139 76 A HN 0.675 nan 8.150 nan 0.000 0.509 77 V N 2.971 123.176 119.914 0.485 0.000 2.638 77 V HA 0.231 4.351 4.120 0.001 0.000 0.306 77 V C 0.103 176.157 176.094 -0.067 0.000 1.052 77 V CA -0.548 61.887 62.300 0.225 0.000 0.885 77 V CB 1.799 33.665 31.823 0.072 0.000 0.999 77 V HN 0.992 nan 8.190 nan 0.000 0.424 78 H N 3.945 122.647 119.070 -0.613 0.000 2.998 78 H HA 0.156 4.712 4.556 -0.000 0.000 0.241 78 H C 1.140 176.101 175.328 -0.612 0.000 1.852 78 H CA -0.239 55.060 56.048 -1.248 0.000 1.419 78 H CB 0.642 29.628 29.762 -1.295 0.000 1.793 78 H HN 0.643 nan 8.280 nan 0.000 0.553 79 V N 3.351 122.880 119.914 -0.642 0.000 2.265 79 V HA -0.449 3.671 4.120 0.001 0.000 0.260 79 V C 2.617 178.404 176.094 -0.512 0.000 1.084 79 V CA 2.435 64.465 62.300 -0.450 0.000 1.086 79 V CB -1.343 30.267 31.823 -0.356 0.000 0.704 79 V HN 0.771 nan 8.190 nan 0.000 0.457 80 A N -0.067 122.287 122.820 -0.777 0.000 1.968 80 A HA -0.094 4.227 4.320 0.001 0.000 0.217 80 A C 2.274 179.617 177.584 -0.401 0.000 1.169 80 A CA 2.142 53.851 52.037 -0.546 0.000 0.638 80 A CB -0.421 18.282 19.000 -0.495 0.000 0.812 80 A HN 0.872 nan 8.150 nan 0.000 0.446 81 S N -2.871 112.557 115.700 -0.452 0.000 2.559 81 S HA 0.411 4.881 4.470 0.001 0.000 0.226 81 S C 1.412 176.001 174.600 -0.017 0.000 1.000 81 S CA 1.088 59.233 58.200 -0.092 0.000 0.948 81 S CB 0.002 63.294 63.200 0.153 0.000 0.870 81 S HN 1.815 nan 8.310 nan 0.000 0.497 82 G N 1.181 109.927 108.800 -0.091 0.000 2.205 82 G HA2 -0.378 3.583 3.960 0.001 0.000 0.269 82 G HA3 -0.378 3.583 3.960 0.001 0.000 0.269 82 G C -0.053 174.904 174.900 0.094 0.000 0.977 82 G CA 0.739 45.855 45.100 0.027 0.000 0.652 82 G HN 0.920 nan 8.290 nan 0.000 0.539 83 Y N 2.017 122.278 120.300 -0.065 0.000 2.526 83 Y HA 0.498 5.049 4.550 0.002 0.000 0.330 83 Y C 0.670 176.517 175.900 -0.088 0.000 1.156 83 Y CA -0.578 57.475 58.100 -0.077 0.000 1.419 83 Y CB 0.221 38.600 38.460 -0.135 0.000 1.250 83 Y HN 0.528 nan 8.280 nan 0.000 0.540 84 I N 2.510 122.736 120.570 -0.573 0.000 2.957 84 I HA 0.686 4.856 4.170 0.001 0.000 0.310 84 I C -1.157 174.785 176.117 -0.291 0.000 1.063 84 I CA -1.178 59.983 61.300 -0.233 0.000 1.033 84 I CB 2.549 40.407 38.000 -0.236 0.000 1.230 84 I HN 0.536 nan 8.210 nan 0.000 0.447 85 E N 2.016 122.300 120.200 0.140 0.000 2.288 85 E HA 0.782 5.132 4.350 0.001 0.000 0.268 85 E C -1.366 175.427 176.600 0.322 0.000 0.885 85 E CA -1.298 55.229 56.400 0.212 0.000 0.767 85 E CB 2.605 32.516 29.700 0.353 0.000 1.220 85 E HN 0.847 nan 8.360 nan 0.000 0.427 86 A N 2.366 125.351 122.820 0.275 0.000 2.456 86 A HA 0.472 4.792 4.320 0.001 0.000 0.288 86 A C -1.128 176.604 177.584 0.248 0.000 1.042 86 A CA -0.628 51.549 52.037 0.233 0.000 0.738 86 A CB 1.608 20.665 19.000 0.094 0.000 1.266 86 A HN 0.543 nan 8.150 nan 0.000 0.407 87 E N 0.960 121.332 120.200 0.286 0.000 2.222 87 E HA 0.653 5.004 4.350 0.001 0.000 0.267 87 E C -1.247 175.406 176.600 0.088 0.000 0.963 87 E CA -0.448 56.095 56.400 0.239 0.000 0.837 87 E CB 1.917 31.856 29.700 0.399 0.000 1.183 87 E HN 0.401 nan 8.360 nan 0.000 0.403 88 V N 5.585 125.538 119.914 0.064 0.000 2.259 88 V HA 0.243 4.363 4.120 0.001 0.000 0.267 88 V C -0.038 176.059 176.094 0.004 0.000 1.051 88 V CA -0.499 61.810 62.300 0.016 0.000 0.830 88 V CB -0.377 31.456 31.823 0.017 0.000 1.080 88 V HN 0.573 nan 8.190 nan 0.000 0.467 89 I N 3.722 124.283 120.570 -0.015 0.000 2.441 89 I HA 0.416 4.586 4.170 0.001 0.000 0.287 89 I C -1.163 174.935 176.117 -0.031 0.000 1.049 89 I CA -1.776 59.512 61.300 -0.020 0.000 1.381 89 I CB 1.511 39.497 38.000 -0.024 0.000 1.409 89 I HN 0.291 nan 8.210 nan 0.000 0.523 90 P HA 0.094 nan 4.420 nan 0.000 0.241 90 P C 0.114 177.410 177.300 -0.008 0.000 1.191 90 P CA 0.470 63.564 63.100 -0.011 0.000 0.771 90 P CB 0.404 32.098 31.700 -0.010 0.000 0.929 91 A N 0.444 123.255 122.820 -0.016 0.000 2.437 91 A HA 0.345 4.666 4.320 0.001 0.000 0.293 91 A C -0.495 177.081 177.584 -0.012 0.000 1.038 91 A CA -0.615 51.417 52.037 -0.007 0.000 0.708 91 A CB 0.918 19.917 19.000 -0.003 0.000 1.251 91 A HN -0.043 nan 8.150 nan 0.000 0.409 92 E N 2.437 122.633 120.200 -0.007 0.000 1.972 92 E HA 0.316 4.666 4.350 0.001 0.000 0.292 92 E C 0.029 176.637 176.600 0.012 0.000 1.193 92 E CA 0.187 56.581 56.400 -0.010 0.000 1.228 92 E CB -0.191 29.509 29.700 0.000 0.000 1.167 92 E HN 0.621 nan 8.360 nan 0.000 0.479 93 T N -1.079 113.486 114.554 0.019 0.000 2.885 93 T HA 0.454 4.805 4.350 0.001 0.000 0.285 93 T C 1.260 175.992 174.700 0.054 0.000 1.019 93 T CA -0.504 61.615 62.100 0.032 0.000 1.010 93 T CB 1.773 70.656 68.868 0.026 0.000 1.022 93 T HN 0.164 nan 8.240 nan 0.000 0.466 94 G N 0.832 109.671 108.800 0.065 0.000 2.475 94 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 94 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 94 G C 1.175 176.134 174.900 0.099 0.000 1.125 94 G CA 0.933 46.090 45.100 0.095 0.000 0.755 94 G HN 0.716 nan 8.290 nan 0.000 0.565 95 Q N 0.480 120.325 119.800 0.075 0.000 1.956 95 Q HA -0.111 4.230 4.340 0.001 0.000 0.208 95 Q C 2.635 178.699 176.000 0.106 0.000 0.998 95 Q CA 1.752 57.600 55.803 0.076 0.000 0.855 95 Q CB -0.368 28.397 28.738 0.044 0.000 0.928 95 Q HN 0.370 nan 8.270 nan 0.000 0.418 96 E N -0.064 120.187 120.200 0.084 0.000 2.070 96 E HA -0.193 4.157 4.350 0.001 0.000 0.197 96 E C 2.184 178.896 176.600 0.186 0.000 1.004 96 E CA 1.686 58.152 56.400 0.111 0.000 0.805 96 E CB -0.682 29.050 29.700 0.053 0.000 0.744 96 E HN 0.372 nan 8.360 nan 0.000 0.451 97 T N 1.314 115.960 114.554 0.152 0.000 2.699 97 T HA -0.215 4.136 4.350 0.001 0.000 0.268 97 T C 1.820 176.670 174.700 0.250 0.000 1.036 97 T CA 1.813 64.025 62.100 0.186 0.000 1.147 97 T CB -0.261 68.725 68.868 0.197 0.000 0.862 97 T HN 0.345 nan 8.240 nan 0.000 0.446 98 A N 0.482 123.426 122.820 0.208 0.000 1.841 98 A HA -0.137 4.183 4.320 0.001 0.000 0.216 98 A C 1.988 179.696 177.584 0.207 0.000 1.199 98 A CA 1.957 54.104 52.037 0.182 0.000 0.621 98 A CB -1.425 17.666 19.000 0.151 0.000 0.835 98 A HN 0.572 nan 8.150 nan 0.000 0.445 99 Y N -0.884 119.476 120.300 0.099 0.000 2.133 99 Y HA -0.341 4.209 4.550 0.001 0.000 0.279 99 Y C 2.035 177.991 175.900 0.093 0.000 1.209 99 Y CA 2.334 60.478 58.100 0.074 0.000 1.152 99 Y CB -0.555 37.951 38.460 0.075 0.000 0.961 99 Y HN 0.369 nan 8.280 nan 0.000 0.512 100 F N -0.479 119.567 119.950 0.160 0.000 2.031 100 F HA -0.244 4.283 4.527 0.001 0.000 0.295 100 F C 2.182 177.969 175.800 -0.021 0.000 1.133 100 F CA 1.962 60.008 58.000 0.077 0.000 1.188 100 F CB -0.832 38.232 39.000 0.106 0.000 0.974 100 F HN -0.020 nan 8.300 nan 0.000 0.473 101 L N -0.330 121.045 121.223 0.255 0.000 1.978 101 L HA -0.307 4.034 4.340 0.001 0.000 0.218 101 L C 2.450 179.277 176.870 -0.073 0.000 1.075 101 L CA 1.381 56.267 54.840 0.077 0.000 0.767 101 L CB -1.126 40.981 42.059 0.081 0.000 0.890 101 L HN 0.276 nan 8.230 nan 0.000 0.434 102 L N -0.004 121.193 121.223 -0.043 0.000 1.976 102 L HA -0.320 4.020 4.340 0.001 0.000 0.223 102 L C 2.574 179.338 176.870 -0.177 0.000 1.081 102 L CA 2.047 56.840 54.840 -0.077 0.000 0.784 102 L CB -0.581 41.411 42.059 -0.111 0.000 0.896 102 L HN 0.130 nan 8.230 nan 0.000 0.438 103 K N -1.045 119.171 120.400 -0.307 0.000 2.020 103 K HA -0.242 4.078 4.320 0.001 0.000 0.212 103 K C 2.082 178.487 176.600 -0.326 0.000 1.050 103 K CA 2.017 58.084 56.287 -0.367 0.000 0.929 103 K CB -0.591 31.628 32.500 -0.469 0.000 0.714 103 K HN 0.332 nan 8.250 nan 0.000 0.443 104 L N 0.599 121.588 121.223 -0.389 0.000 2.079 104 L HA -0.191 4.150 4.340 0.001 0.000 0.210 104 L C 2.189 178.911 176.870 -0.246 0.000 1.081 104 L CA 1.753 56.378 54.840 -0.358 0.000 0.752 104 L CB -0.381 41.409 42.059 -0.449 0.000 0.896 104 L HN 0.188 nan 8.230 nan 0.000 0.433 105 A N -0.384 122.318 122.820 -0.197 0.000 1.902 105 A HA -0.096 4.225 4.320 0.001 0.000 0.217 105 A C 2.339 179.855 177.584 -0.113 0.000 1.181 105 A CA 1.526 53.486 52.037 -0.128 0.000 0.623 105 A CB -1.612 17.344 19.000 -0.073 0.000 0.818 105 A HN 0.533 nan 8.150 nan 0.000 0.443 106 G N -0.528 108.199 108.800 -0.122 0.000 2.422 106 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 106 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 106 G C 1.754 176.545 174.900 -0.182 0.000 1.146 106 G CA 1.139 46.169 45.100 -0.116 0.000 0.769 106 G HN 0.613 nan 8.290 nan 0.000 0.547 107 R N -1.075 119.270 120.500 -0.259 0.000 2.062 107 R HA 0.077 4.418 4.340 0.001 0.000 0.226 107 R C 0.037 176.056 176.300 -0.470 0.000 1.125 107 R CA 0.449 56.288 56.100 -0.436 0.000 0.966 107 R CB 0.011 29.953 30.300 -0.597 0.000 0.861 107 R HN 0.360 nan 8.270 nan 0.000 0.433 108 W N 0.698 121.878 121.300 -0.201 0.000 2.864 108 W HA 0.429 5.088 4.660 -0.002 0.000 0.343 108 W C -2.273 174.181 176.519 -0.109 0.000 1.109 108 W CA -2.986 54.273 57.345 -0.143 0.000 1.192 108 W CB 0.785 30.184 29.460 -0.102 0.000 1.426 108 W HN -0.069 nan 8.180 nan 0.000 0.529 109 P HA 0.008 nan 4.420 nan 0.000 0.257 109 P C -0.355 177.050 177.300 0.175 0.000 1.227 109 P CA 0.428 63.607 63.100 0.132 0.000 0.981 109 P CB 0.269 32.043 31.700 0.123 0.000 1.044 110 V N 5.925 125.893 119.914 0.089 0.000 2.259 110 V HA 0.099 4.220 4.120 0.001 0.000 0.267 110 V C 1.669 177.820 176.094 0.095 0.000 1.051 110 V CA -0.099 62.269 62.300 0.112 0.000 0.830 110 V CB 0.587 32.373 31.823 -0.062 0.000 1.080 110 V HN 0.406 nan 8.190 nan 0.000 0.467 111 K N 2.187 122.667 120.400 0.133 0.000 2.002 111 K HA -0.053 4.268 4.320 0.001 0.000 0.209 111 K C 0.749 177.402 176.600 0.089 0.000 1.048 111 K CA 1.684 58.023 56.287 0.087 0.000 0.930 111 K CB 0.097 32.649 32.500 0.086 0.000 0.714 111 K HN 0.794 nan 8.250 nan 0.000 0.438 112 T N -2.677 111.960 114.554 0.139 0.000 2.840 112 T HA 0.505 4.856 4.350 0.001 0.000 0.317 112 T C -0.795 174.027 174.700 0.204 0.000 1.401 112 T CA -1.126 61.054 62.100 0.134 0.000 1.028 112 T CB 1.734 70.677 68.868 0.125 0.000 1.317 112 T HN -0.047 nan 8.240 nan 0.000 0.495 113 V N -0.853 119.168 119.914 0.178 0.000 2.914 113 V HA 0.793 4.913 4.120 0.001 0.000 0.314 113 V C -0.623 175.680 176.094 0.348 0.000 1.084 113 V CA -0.786 61.667 62.300 0.256 0.000 0.963 113 V CB 1.841 33.763 31.823 0.165 0.000 1.025 113 V HN 1.292 nan 8.190 nan 0.000 0.432 114 H N 0.791 120.060 119.070 0.332 0.000 2.927 114 H HA 0.811 5.367 4.556 0.001 0.000 0.316 114 H C -1.036 174.510 175.328 0.364 0.000 1.403 114 H CA 0.275 56.539 56.048 0.361 0.000 1.288 114 H CB 2.623 32.481 29.762 0.161 0.000 1.944 114 H HN 0.979 nan 8.280 nan 0.000 0.629 115 T N -0.578 113.479 114.554 -0.828 0.000 2.686 115 T HA 0.085 4.435 4.350 0.001 0.000 0.308 115 T C -0.791 173.704 174.700 -0.341 0.000 1.667 115 T CA -0.510 61.345 62.100 -0.408 0.000 0.987 115 T CB 0.938 69.434 68.868 -0.620 0.000 1.652 115 T HN 0.614 nan 8.240 nan 0.000 0.496 116 D N 1.043 121.359 120.400 -0.139 0.000 2.366 116 D HA 0.192 4.833 4.640 0.001 0.000 0.205 116 D C 0.443 176.704 176.300 -0.065 0.000 1.022 116 D CA 0.469 54.456 54.000 -0.022 0.000 0.868 116 D CB 0.222 41.030 40.800 0.014 0.000 0.953 116 D HN 0.493 nan 8.370 nan 0.000 0.514 117 N N -0.358 118.244 118.700 -0.163 0.000 2.531 117 N HA 0.279 5.019 4.740 0.001 0.000 0.268 117 N C 0.984 176.331 175.510 -0.272 0.000 1.023 117 N CA -0.333 52.623 53.050 -0.158 0.000 0.896 117 N CB 1.284 39.696 38.487 -0.125 0.000 1.233 117 N HN -0.095 nan 8.380 nan 0.000 0.512 118 G N 1.134 109.815 108.800 -0.199 0.000 2.422 118 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 118 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 118 G C 1.547 176.367 174.900 -0.132 0.000 1.140 118 G CA 1.034 46.017 45.100 -0.194 0.000 0.775 118 G HN 0.665 nan 8.290 nan 0.000 0.545 119 S N 1.700 117.351 115.700 -0.082 0.000 2.409 119 S HA -0.332 4.138 4.470 0.001 0.000 0.237 119 S C 2.136 176.721 174.600 -0.025 0.000 1.060 119 S CA 1.990 60.170 58.200 -0.032 0.000 1.052 119 S CB -0.619 62.564 63.200 -0.029 0.000 0.871 119 S HN 0.354 nan 8.310 nan 0.000 0.465 120 N N 1.499 120.125 118.700 -0.123 0.000 2.061 120 N HA -0.031 4.710 4.740 0.001 0.000 0.193 120 N C 0.757 176.346 175.510 0.132 0.000 1.030 120 N CA 1.444 54.424 53.050 -0.116 0.000 0.856 120 N CB -0.721 37.543 38.487 -0.372 0.000 1.023 120 N HN 0.522 nan 8.380 nan 0.000 0.424 121 F N 0.169 120.132 119.950 0.022 0.000 2.696 121 F HA 0.196 4.723 4.527 0.001 0.000 0.296 121 F C 1.228 177.054 175.800 0.042 0.000 1.181 121 F CA 0.010 58.033 58.000 0.039 0.000 1.411 121 F CB -1.274 37.750 39.000 0.039 0.000 1.014 121 F HN -0.022 nan 8.300 nan 0.000 0.512 122 T N -3.902 110.775 114.554 0.204 0.000 3.174 122 T HA 0.183 4.534 4.350 0.001 0.000 0.269 122 T C 0.596 175.355 174.700 0.099 0.000 1.017 122 T CA -0.183 61.995 62.100 0.130 0.000 0.899 122 T CB -0.169 68.751 68.868 0.087 0.000 1.077 122 T HN 0.112 nan 8.240 nan 0.000 0.552 123 S N 1.137 116.904 115.700 0.112 0.000 2.525 123 S HA 0.387 4.857 4.470 0.001 0.000 0.290 123 S C 1.639 176.285 174.600 0.075 0.000 1.152 123 S CA 0.104 58.353 58.200 0.083 0.000 1.072 123 S CB 1.670 64.919 63.200 0.083 0.000 1.027 123 S HN 0.377 nan 8.310 nan 0.000 0.500 124 T N 1.640 116.224 114.554 0.050 0.000 2.652 124 T HA -0.181 4.170 4.350 0.001 0.000 0.267 124 T C 1.776 176.507 174.700 0.052 0.000 1.039 124 T CA 2.213 64.334 62.100 0.034 0.000 1.153 124 T CB -1.868 67.006 68.868 0.010 0.000 0.863 124 T HN 0.706 nan 8.240 nan 0.000 0.428 125 T N 1.773 116.361 114.554 0.057 0.000 2.649 125 T HA -0.140 4.211 4.350 0.001 0.000 0.268 125 T C 2.070 176.828 174.700 0.098 0.000 1.036 125 T CA 1.821 63.964 62.100 0.071 0.000 1.157 125 T CB -0.777 68.134 68.868 0.072 0.000 0.861 125 T HN 0.353 nan 8.240 nan 0.000 0.445 126 V N 0.791 120.767 119.914 0.103 0.000 2.331 126 V HA -0.052 4.069 4.120 0.001 0.000 0.242 126 V C 2.422 178.577 176.094 0.102 0.000 1.034 126 V CA 1.333 63.700 62.300 0.113 0.000 1.027 126 V CB -0.478 31.432 31.823 0.144 0.000 0.667 126 V HN 0.375 nan 8.190 nan 0.000 0.457 127 K N 0.804 121.261 120.400 0.096 0.000 2.044 127 K HA -0.192 4.129 4.320 0.001 0.000 0.210 127 K C 2.266 178.955 176.600 0.148 0.000 1.049 127 K CA 1.708 58.053 56.287 0.096 0.000 0.927 127 K CB -0.535 32.005 32.500 0.066 0.000 0.713 127 K HN 0.458 nan 8.250 nan 0.000 0.443 128 A N 1.067 123.965 122.820 0.129 0.000 2.024 128 A HA -0.145 4.175 4.320 0.001 0.000 0.220 128 A C 2.251 180.068 177.584 0.388 0.000 1.164 128 A CA 1.920 54.082 52.037 0.208 0.000 0.643 128 A CB -0.583 18.490 19.000 0.122 0.000 0.806 128 A HN 0.376 nan 8.150 nan 0.000 0.451 129 A N -1.185 121.787 122.820 0.254 0.000 1.874 129 A HA -0.068 4.253 4.320 0.001 0.000 0.214 129 A C 2.172 179.879 177.584 0.206 0.000 1.189 129 A CA 1.346 53.526 52.037 0.237 0.000 0.615 129 A CB -1.167 17.921 19.000 0.146 0.000 0.830 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 C N -2.163 117.216 119.300 0.132 0.000 2.409 130 C HA -0.113 4.348 4.460 0.001 0.000 0.288 130 C C 2.145 177.201 174.990 0.110 0.000 1.395 130 C CA 0.496 59.548 59.018 0.058 0.000 1.792 130 C CB -1.803 25.927 27.740 -0.016 0.000 1.847 130 C HN 0.840 nan 8.230 nan 0.000 0.534 131 W N -0.100 121.228 121.300 0.046 0.000 2.484 131 W HA -0.047 4.615 4.660 0.002 0.000 0.320 131 W C 2.281 178.831 176.519 0.052 0.000 1.159 131 W CA 1.057 58.431 57.345 0.048 0.000 1.352 131 W CB -1.023 28.481 29.460 0.073 0.000 1.185 131 W HN 0.389 nan 8.180 nan 0.000 0.470 132 W N 1.216 122.421 121.300 -0.158 0.000 2.662 132 W HA -0.045 4.615 4.660 0.001 0.000 0.249 132 W C 1.358 177.630 176.519 -0.412 0.000 1.251 132 W CA 1.992 58.964 57.345 -0.622 0.000 1.277 132 W CB -0.176 29.245 29.460 -0.065 0.000 1.140 132 W HN 0.049 nan 8.180 nan 0.000 0.645 133 A N -0.950 121.701 122.820 -0.281 0.000 2.498 133 A HA 0.502 4.822 4.320 0.001 0.000 0.238 133 A C 1.541 178.951 177.584 -0.290 0.000 1.225 133 A CA 0.530 52.390 52.037 -0.294 0.000 0.978 133 A CB -0.247 18.758 19.000 0.008 0.000 1.142 133 A HN 0.682 nan 8.150 nan 0.000 0.552 134 G N 0.003 108.638 108.800 -0.274 0.000 2.132 134 G HA2 -0.192 3.769 3.960 0.001 0.000 0.234 134 G HA3 -0.192 3.769 3.960 0.001 0.000 0.234 134 G C 0.085 174.929 174.900 -0.093 0.000 0.989 134 G CA 0.263 45.245 45.100 -0.197 0.000 0.676 134 G HN 0.473 nan 8.290 nan 0.000 0.522 135 I N 0.010 120.543 120.570 -0.062 0.000 2.662 135 I HA 0.475 4.646 4.170 0.001 0.000 0.291 135 I C 0.386 176.499 176.117 -0.007 0.000 1.046 135 I CA -0.243 61.040 61.300 -0.028 0.000 1.361 135 I CB 1.202 39.177 38.000 -0.041 0.000 1.429 135 I HN -0.149 nan 8.210 nan 0.000 0.558 136 K N 4.249 124.657 120.400 0.013 0.000 2.477 136 K HA 0.429 4.749 4.320 0.001 0.000 0.255 136 K C -1.065 175.573 176.600 0.063 0.000 0.952 136 K CA -0.832 55.479 56.287 0.039 0.000 0.826 136 K CB 2.223 34.755 32.500 0.053 0.000 1.331 136 K HN 0.530 nan 8.250 nan 0.000 0.437 137 Q N 1.116 120.975 119.800 0.098 0.000 2.306 137 Q HA 0.226 4.567 4.340 0.001 0.000 0.241 137 Q C -0.536 175.602 176.000 0.229 0.000 0.948 137 Q CA -0.108 55.807 55.803 0.188 0.000 0.886 137 Q CB 1.499 30.390 28.738 0.255 0.000 1.227 137 Q HN 0.499 nan 8.270 nan 0.000 0.457 138 E N 1.162 121.540 120.200 0.297 0.000 2.369 138 E HA 0.675 5.026 4.350 0.001 0.000 0.270 138 E C -1.747 175.003 176.600 0.251 0.000 0.909 138 E CA -0.587 55.949 56.400 0.227 0.000 0.775 138 E CB 1.339 31.118 29.700 0.132 0.000 1.270 138 E HN 0.397 nan 8.360 nan 0.000 0.445 139 F N 0.176 120.127 119.950 0.002 0.000 2.838 139 F HA 0.462 4.990 4.527 0.002 0.000 0.327 139 F C -1.462 174.316 175.800 -0.037 0.000 1.132 139 F CA 0.113 58.066 58.000 -0.080 0.000 0.931 139 F CB 1.510 40.444 39.000 -0.109 0.000 1.279 139 F HN 0.529 nan 8.300 nan 0.000 0.456 140 G N 2.576 111.643 108.800 0.444 0.000 2.741 140 G HA2 0.628 4.589 3.960 0.001 0.000 0.293 140 G HA3 0.628 4.589 3.960 0.001 0.000 0.293 140 G C -0.887 174.128 174.900 0.191 0.000 1.457 140 G CA -0.086 45.153 45.100 0.232 0.000 1.098 140 G HN 1.051 nan 8.290 nan 0.000 0.536 141 I N -0.719 119.913 120.570 0.104 0.000 5.144 141 I HA 0.351 4.522 4.170 0.001 0.000 0.368 141 I C -2.041 174.090 176.117 0.023 0.000 1.191 141 I CA -0.721 60.605 61.300 0.044 0.000 1.502 141 I CB -0.834 37.166 38.000 -0.001 0.000 1.842 141 I HN 0.249 nan 8.210 nan 0.000 0.617 142 P HA -0.110 nan 4.420 nan 0.000 0.268 142 P C -0.844 176.535 177.300 0.131 0.000 1.171 142 P CA 0.633 63.809 63.100 0.128 0.000 0.761 142 P CB -0.032 31.732 31.700 0.107 0.000 0.786 143 Y N 2.413 122.715 120.300 0.003 0.000 2.857 143 Y HA -0.035 4.515 4.550 0.001 0.000 0.373 143 Y C 1.199 177.101 175.900 0.005 0.000 1.346 143 Y CA 1.172 59.274 58.100 0.003 0.000 1.736 143 Y CB -0.754 37.706 38.460 0.001 0.000 1.236 143 Y HN 0.268 nan 8.280 nan 0.000 0.507 144 N N 2.828 121.567 118.700 0.065 0.000 2.823 144 N HA 0.292 5.033 4.740 0.001 0.000 0.251 144 N C -2.662 172.856 175.510 0.014 0.000 1.392 144 N CA -1.303 51.775 53.050 0.047 0.000 0.864 144 N CB 1.594 40.105 38.487 0.039 0.000 1.481 144 N HN 0.160 nan 8.380 nan 0.000 0.508 145 P HA -0.117 nan 4.420 nan 0.000 0.274 145 P C -0.375 176.921 177.300 -0.007 0.000 1.209 145 P CA 0.417 63.521 63.100 0.006 0.000 0.790 145 P CB 0.204 31.909 31.700 0.007 0.000 0.834 146 Q N -0.061 119.733 119.800 -0.010 0.000 2.286 146 Q HA 0.375 4.716 4.340 0.001 0.000 0.290 146 Q C 0.001 175.991 176.000 -0.016 0.000 1.049 146 Q CA -0.089 55.704 55.803 -0.016 0.000 0.923 146 Q CB 0.486 29.215 28.738 -0.015 0.000 1.183 146 Q HN 0.389 nan 8.270 nan 0.000 0.383 147 S N 1.180 116.868 115.700 -0.021 0.000 2.655 147 S HA 0.418 4.888 4.470 0.001 0.000 0.266 147 S C -1.955 172.630 174.600 -0.025 0.000 1.149 147 S CA -0.429 57.758 58.200 -0.021 0.000 0.818 147 S CB 1.600 64.789 63.200 -0.018 0.000 1.130 147 S HN 0.889 nan 8.310 nan 0.000 0.476 148 Q N 0.106 119.890 119.800 -0.027 0.000 2.894 148 Q HA 0.675 5.016 4.340 0.001 0.000 0.328 148 Q C -0.443 175.538 176.000 -0.032 0.000 0.807 148 Q CA -0.910 54.877 55.803 -0.027 0.000 0.831 148 Q CB 0.670 29.392 28.738 -0.027 0.000 1.389 148 Q HN 1.471 nan 8.270 nan 0.000 0.489 149 G N -0.730 108.051 108.800 -0.031 0.000 2.324 149 G HA2 0.487 4.448 3.960 0.001 0.000 0.293 149 G HA3 0.487 4.448 3.960 0.001 0.000 0.293 149 G C -1.550 173.329 174.900 -0.036 0.000 1.297 149 G CA -0.043 45.032 45.100 -0.040 0.000 0.853 149 G HN 1.519 nan 8.290 nan 0.000 0.535 150 V N -2.568 117.318 119.914 -0.046 0.000 3.036 150 V HA 0.820 4.940 4.120 0.001 0.000 0.288 150 V C -0.671 175.389 176.094 -0.056 0.000 1.407 150 V CA -0.986 61.290 62.300 -0.041 0.000 0.983 150 V CB 1.090 32.895 31.823 -0.031 0.000 1.128 150 V HN 1.130 nan 8.190 nan 0.000 0.439 151 I N 1.366 121.904 120.570 -0.054 0.000 3.322 151 I HA 0.752 4.922 4.170 0.001 0.000 0.313 151 I C -0.335 175.758 176.117 -0.040 0.000 1.129 151 I CA -0.749 60.513 61.300 -0.064 0.000 0.963 151 I CB 3.016 40.957 38.000 -0.098 0.000 1.273 151 I HN 0.869 nan 8.210 nan 0.000 0.473 152 E N -0.007 120.170 120.200 -0.039 0.000 2.431 152 E HA 0.473 4.824 4.350 0.001 0.000 0.268 152 E C -1.409 175.189 176.600 -0.004 0.000 0.953 152 E CA -0.735 55.654 56.400 -0.017 0.000 0.810 152 E CB 2.045 31.735 29.700 -0.017 0.000 1.369 152 E HN 0.521 nan 8.360 nan 0.000 0.440 153 S N 0.199 115.905 115.700 0.011 0.000 2.669 153 S HA 0.334 4.805 4.470 0.001 0.000 0.315 153 S C -0.089 174.534 174.600 0.037 0.000 1.106 153 S CA -0.617 57.597 58.200 0.024 0.000 1.107 153 S CB 0.754 63.969 63.200 0.025 0.000 0.990 153 S HN 0.474 nan 8.310 nan 0.000 0.471 154 M N 2.939 122.571 119.600 0.054 0.000 2.619 154 M HA 0.203 4.683 4.480 0.001 0.000 0.251 154 M C 1.396 177.745 176.300 0.081 0.000 1.106 154 M CA 0.506 55.863 55.300 0.095 0.000 1.086 154 M CB -0.893 31.804 32.600 0.161 0.000 1.465 154 M HN 0.697 nan 8.290 nan 0.000 0.506 155 N N 0.213 118.944 118.700 0.053 0.000 2.334 155 N HA -0.202 4.539 4.740 0.001 0.000 0.187 155 N C 1.553 177.091 175.510 0.047 0.000 1.016 155 N CA 1.110 54.186 53.050 0.043 0.000 0.879 155 N CB -0.012 38.494 38.487 0.031 0.000 0.965 155 N HN 0.388 nan 8.380 nan 0.000 0.438 156 K N 0.622 121.051 120.400 0.047 0.000 2.017 156 K HA -0.019 4.302 4.320 0.001 0.000 0.207 156 K C 1.524 178.156 176.600 0.053 0.000 1.035 156 K CA 0.621 56.934 56.287 0.042 0.000 0.947 156 K CB 0.050 32.569 32.500 0.032 0.000 0.749 156 K HN -0.020 nan 8.250 nan 0.000 0.443 157 E N 1.358 121.592 120.200 0.058 0.000 2.095 157 E HA -0.305 4.046 4.350 0.001 0.000 0.212 157 E C 2.015 178.669 176.600 0.091 0.000 1.044 157 E CA 1.696 58.133 56.400 0.062 0.000 0.857 157 E CB -0.523 29.209 29.700 0.054 0.000 0.764 157 E HN 0.376 nan 8.360 nan 0.000 0.462 158 L N 0.751 122.050 121.223 0.128 0.000 1.990 158 L HA -0.264 4.077 4.340 0.001 0.000 0.213 158 L C 2.520 179.435 176.870 0.074 0.000 1.072 158 L CA 1.931 56.839 54.840 0.113 0.000 0.755 158 L CB -0.191 41.919 42.059 0.085 0.000 0.889 158 L HN 0.051 nan 8.230 nan 0.000 0.432 159 K N -0.015 120.420 120.400 0.059 0.000 2.280 159 K HA -0.208 4.112 4.320 0.001 0.000 0.202 159 K C 2.144 178.771 176.600 0.044 0.000 1.047 159 K CA 1.029 57.344 56.287 0.047 0.000 0.942 159 K CB -0.049 32.476 32.500 0.041 0.000 0.739 159 K HN 0.142 nan 8.250 nan 0.000 0.457 160 K N 0.971 121.398 120.400 0.046 0.000 2.005 160 K HA -0.026 4.295 4.320 0.001 0.000 0.206 160 K C 1.701 178.326 176.600 0.041 0.000 1.044 160 K CA 1.452 57.762 56.287 0.038 0.000 0.942 160 K CB -0.254 32.266 32.500 0.033 0.000 0.727 160 K HN 0.217 nan 8.250 nan 0.000 0.439 161 I N 1.728 122.329 120.570 0.052 0.000 3.010 161 I HA -0.207 3.963 4.170 0.001 0.000 0.271 161 I C 2.049 178.198 176.117 0.054 0.000 1.293 161 I CA 0.491 61.825 61.300 0.056 0.000 1.452 161 I CB -0.164 37.883 38.000 0.079 0.000 1.082 161 I HN 0.120 nan 8.210 nan 0.000 0.484 162 I N 0.697 121.297 120.570 0.050 0.000 2.270 162 I HA -0.064 4.106 4.170 0.001 0.000 0.239 162 I C 2.821 178.959 176.117 0.034 0.000 1.080 162 I CA 1.231 62.557 61.300 0.045 0.000 1.383 162 I CB -1.155 36.871 38.000 0.044 0.000 1.097 162 I HN 0.239 nan 8.210 nan 0.000 0.420 163 G N 1.138 109.957 108.800 0.031 0.000 2.556 163 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 163 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 163 G C 1.479 176.391 174.900 0.021 0.000 1.156 163 G CA 0.914 46.029 45.100 0.024 0.000 0.766 163 G HN 0.461 nan 8.290 nan 0.000 0.583 164 Q N 0.046 119.860 119.800 0.023 0.000 1.935 164 Q HA -0.188 4.153 4.340 0.001 0.000 0.212 164 Q C 2.951 178.962 176.000 0.018 0.000 1.008 164 Q CA 2.527 58.343 55.803 0.021 0.000 0.868 164 Q CB -0.970 27.784 28.738 0.027 0.000 0.946 164 Q HN 0.616 nan 8.270 nan 0.000 0.418 165 V N -1.365 118.562 119.914 0.022 0.000 2.626 165 V HA -0.166 3.955 4.120 0.001 0.000 0.252 165 V C 2.260 178.361 176.094 0.011 0.000 1.067 165 V CA 1.412 63.721 62.300 0.016 0.000 1.081 165 V CB -0.794 31.044 31.823 0.024 0.000 0.686 165 V HN 0.268 nan 8.190 nan 0.000 0.468 166 R N 0.687 121.196 120.500 0.015 0.000 2.168 166 R HA -0.355 3.985 4.340 0.001 0.000 0.242 166 R C 2.179 178.477 176.300 -0.003 0.000 1.123 166 R CA 2.908 59.014 56.100 0.009 0.000 0.928 166 R CB -0.987 29.318 30.300 0.010 0.000 0.873 166 R HN 0.722 nan 8.270 nan 0.000 0.434 167 D N -0.404 119.993 120.400 -0.005 0.000 2.248 167 D HA -0.317 4.324 4.640 0.001 0.000 0.189 167 D C 1.957 178.248 176.300 -0.015 0.000 1.011 167 D CA 2.513 56.506 54.000 -0.012 0.000 0.868 167 D CB -0.130 40.665 40.800 -0.007 0.000 0.931 167 D HN 0.339 nan 8.370 nan 0.000 0.449 168 Q N -0.085 119.709 119.800 -0.010 0.000 2.084 168 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 168 Q C 0.333 176.326 176.000 -0.011 0.000 0.978 168 Q CA 1.335 57.131 55.803 -0.012 0.000 0.844 168 Q CB -0.294 28.436 28.738 -0.013 0.000 0.898 168 Q HN 0.360 nan 8.270 nan 0.000 0.426 169 A N 0.746 123.564 122.820 -0.003 0.000 2.407 169 A HA 0.062 4.382 4.320 0.001 0.000 0.248 169 A C 0.511 178.087 177.584 -0.013 0.000 1.082 169 A CA -0.187 51.857 52.037 0.011 0.000 0.785 169 A CB 0.328 19.347 19.000 0.031 0.000 1.020 169 A HN 0.488 nan 8.150 nan 0.000 0.489 170 E N 1.077 121.281 120.200 0.007 0.000 2.318 170 E HA 0.060 4.410 4.350 0.001 0.000 0.193 170 E C 0.158 176.469 176.600 -0.483 0.000 0.998 170 E CA 1.021 57.333 56.400 -0.147 0.000 0.859 170 E CB 0.010 29.770 29.700 0.100 0.000 0.812 170 E HN 0.804 nan 8.360 nan 0.000 0.492 171 H N -1.309 117.764 119.070 0.005 0.000 2.932 171 H HA 0.106 4.663 4.556 0.001 0.000 0.307 171 H C 0.712 176.047 175.328 0.012 0.000 1.391 171 H CA -0.904 55.149 56.048 0.008 0.000 1.130 171 H CB 0.854 30.620 29.762 0.008 0.000 1.836 171 H HN -0.154 nan 8.280 nan 0.000 0.522 172 L N 1.393 122.711 121.223 0.158 0.000 1.970 172 L HA -0.140 4.200 4.340 0.001 0.000 0.212 172 L C 2.007 178.930 176.870 0.087 0.000 1.071 172 L CA 1.935 56.830 54.840 0.091 0.000 0.751 172 L CB -1.060 41.040 42.059 0.068 0.000 0.889 172 L HN 0.628 nan 8.230 nan 0.000 0.432 173 K N -0.919 119.531 120.400 0.083 0.000 1.976 173 K HA -0.282 4.038 4.320 0.001 0.000 0.233 173 K C 1.750 178.387 176.600 0.062 0.000 1.032 173 K CA 3.005 59.321 56.287 0.050 0.000 1.032 173 K CB -0.854 31.642 32.500 -0.007 0.000 0.733 173 K HN 0.333 nan 8.250 nan 0.000 0.448 174 T N 0.783 115.383 114.554 0.076 0.000 2.755 174 T HA -0.277 4.074 4.350 0.001 0.000 0.266 174 T C 1.795 176.534 174.700 0.064 0.000 1.041 174 T CA 1.668 63.813 62.100 0.075 0.000 1.147 174 T CB -0.399 68.540 68.868 0.118 0.000 0.847 174 T HN 0.490 nan 8.240 nan 0.000 0.478 175 A N 0.719 123.583 122.820 0.073 0.000 1.855 175 A HA 0.054 4.374 4.320 0.001 0.000 0.213 175 A C 2.591 180.210 177.584 0.059 0.000 1.195 175 A CA 1.103 53.174 52.037 0.057 0.000 0.610 175 A CB -0.860 18.172 19.000 0.053 0.000 0.837 175 A HN 0.347 nan 8.150 nan 0.000 0.444 176 V N 0.743 120.693 119.914 0.060 0.000 2.453 176 V HA -0.293 3.828 4.120 0.001 0.000 0.252 176 V C 2.669 178.806 176.094 0.071 0.000 1.068 176 V CA 2.083 64.419 62.300 0.060 0.000 1.070 176 V CB -0.853 31.002 31.823 0.054 0.000 0.664 176 V HN 0.562 nan 8.190 nan 0.000 0.461 177 Q N -0.834 119.011 119.800 0.074 0.000 2.123 177 Q HA -0.055 4.285 4.340 0.001 0.000 0.199 177 Q C 2.154 178.223 176.000 0.116 0.000 0.966 177 Q CA 1.519 57.376 55.803 0.089 0.000 0.845 177 Q CB -0.359 28.423 28.738 0.074 0.000 0.907 177 Q HN 0.621 nan 8.270 nan 0.000 0.439 178 M N 0.200 119.849 119.600 0.082 0.000 2.098 178 M HA -0.038 4.442 4.480 0.001 0.000 0.262 178 M C 2.366 178.754 176.300 0.147 0.000 1.072 178 M CA 1.222 56.564 55.300 0.069 0.000 1.133 178 M CB -0.592 32.010 32.600 0.003 0.000 1.344 178 M HN 0.148 nan 8.290 nan 0.000 0.414 179 A N 0.797 123.682 122.820 0.108 0.000 1.873 179 A HA -0.227 4.093 4.320 0.001 0.000 0.219 179 A C 2.273 179.948 177.584 0.151 0.000 1.269 179 A CA 2.741 54.847 52.037 0.116 0.000 0.671 179 A CB -1.455 17.598 19.000 0.087 0.000 0.842 179 A HN 0.289 nan 8.150 nan 0.000 0.460 180 V N -0.914 119.068 119.914 0.114 0.000 2.231 180 V HA -0.294 3.826 4.120 0.001 0.000 0.248 180 V C 2.249 178.393 176.094 0.084 0.000 1.054 180 V CA 2.466 64.801 62.300 0.058 0.000 1.015 180 V CB -1.219 30.606 31.823 0.004 0.000 0.638 180 V HN 0.630 nan 8.190 nan 0.000 0.444 181 F N 0.773 120.708 119.950 -0.025 0.000 2.050 181 F HA -0.346 4.182 4.527 0.002 0.000 0.294 181 F C 2.126 177.889 175.800 -0.062 0.000 1.113 181 F CA 2.374 60.318 58.000 -0.094 0.000 1.225 181 F CB -0.653 38.275 39.000 -0.121 0.000 0.953 181 F HN 0.085 nan 8.300 nan 0.000 0.501 182 I N -0.400 120.478 120.570 0.514 0.000 2.151 182 I HA -0.394 3.777 4.170 0.001 0.000 0.243 182 I C 2.546 178.810 176.117 0.245 0.000 1.080 182 I CA 2.074 63.613 61.300 0.398 0.000 1.339 182 I CB -0.854 37.321 38.000 0.292 0.000 1.039 182 I HN 0.422 nan 8.210 nan 0.000 0.409 183 H N 1.003 120.123 119.070 0.083 0.000 2.253 183 H HA -0.211 4.345 4.556 0.000 0.000 0.296 183 H C 2.174 177.522 175.328 0.033 0.000 1.067 183 H CA 2.030 58.107 56.048 0.048 0.000 1.245 183 H CB -0.023 29.750 29.762 0.018 0.000 1.364 183 H HN 0.186 nan 8.280 nan 0.000 0.494 184 N N -0.038 118.881 118.700 0.365 0.000 2.242 184 N HA -0.214 4.526 4.740 0.001 0.000 0.191 184 N C 1.720 177.364 175.510 0.223 0.000 1.005 184 N CA 1.521 54.719 53.050 0.248 0.000 0.877 184 N CB -0.472 38.004 38.487 -0.018 0.000 0.983 184 N HN 0.621 nan 8.380 nan 0.000 0.439 185 H N -0.141 118.903 119.070 -0.044 0.000 2.482 185 H HA 0.091 4.648 4.556 0.002 0.000 0.286 185 H C 0.459 175.790 175.328 0.004 0.000 1.017 185 H CA 0.218 56.216 56.048 -0.083 0.000 1.322 185 H CB 0.393 30.017 29.762 -0.231 0.000 1.426 185 H HN 0.065 nan 8.280 nan 0.000 0.546 186 K N 1.870 122.341 120.400 0.119 0.000 2.382 186 K HA 0.035 4.356 4.320 0.001 0.000 0.286 186 K C -0.373 176.232 176.600 0.009 0.000 1.062 186 K CA 0.072 56.386 56.287 0.044 0.000 1.000 186 K CB 0.310 32.806 32.500 -0.006 0.000 0.954 186 K HN 0.129 nan 8.250 nan 0.000 0.470 187 R N 3.359 123.861 120.500 0.004 0.000 2.229 187 R HA 0.209 4.550 4.340 0.001 0.000 0.328 187 R C -0.520 175.781 176.300 0.003 0.000 1.009 187 R CA -0.670 55.432 56.100 0.003 0.000 0.864 187 R CB 0.983 31.267 30.300 -0.027 0.000 1.085 187 R HN 0.217 nan 8.270 nan 0.000 0.453 188 K N 1.733 122.142 120.400 0.015 0.000 2.235 188 K HA 0.248 4.568 4.320 0.001 0.000 0.266 188 K C 0.084 176.702 176.600 0.029 0.000 0.980 188 K CA -0.585 55.711 56.287 0.014 0.000 0.849 188 K CB 1.981 34.485 32.500 0.007 0.000 1.098 188 K HN 0.826 nan 8.250 nan 0.000 0.445 189 G N 0.468 109.279 108.800 0.018 0.000 2.257 189 G HA2 0.230 4.190 3.960 0.001 0.000 0.235 189 G HA3 0.230 4.190 3.960 0.001 0.000 0.235 189 G C 0.496 175.423 174.900 0.044 0.000 1.225 189 G CA 0.364 45.478 45.100 0.023 0.000 0.878 189 G HN 0.643 nan 8.290 nan 0.000 0.505 190 G N 1.055 109.890 108.800 0.058 0.000 4.713 190 G HA2 0.325 4.286 3.960 0.001 0.000 0.227 190 G HA3 0.325 4.286 3.960 0.001 0.000 0.227 190 G C 0.239 175.191 174.900 0.086 0.000 2.776 190 G CA -0.319 44.835 45.100 0.090 0.000 0.692 190 G HN 1.006 nan 8.290 nan 0.000 0.221 191 I N -0.025 120.576 120.570 0.052 0.000 5.115 191 I HA -0.125 4.045 4.170 0.001 0.000 0.126 191 I C 1.284 177.387 176.117 -0.024 0.000 1.316 191 I CA 1.888 63.207 61.300 0.032 0.000 2.641 191 I CB -0.469 37.557 38.000 0.044 0.000 2.272 191 I HN 1.244 nan 8.210 nan 0.000 0.321 192 G N 1.070 109.897 108.800 0.045 0.000 3.977 192 G HA2 0.250 4.210 3.960 0.001 0.000 0.224 192 G HA3 0.250 4.210 3.960 0.001 0.000 0.224 192 G C 0.480 175.619 174.900 0.400 0.000 0.978 192 G CA -0.345 44.861 45.100 0.176 0.000 1.222 192 G HN 0.947 nan 8.290 nan 0.000 0.696 193 G N 0.776 109.659 108.800 0.138 0.000 2.554 193 G HA2 0.287 4.247 3.960 0.001 0.000 0.280 193 G HA3 0.287 4.247 3.960 0.001 0.000 0.280 193 G C 0.032 174.906 174.900 -0.043 0.000 0.635 193 G CA 0.701 45.822 45.100 0.035 0.000 2.103 193 G HN 0.382 nan 8.290 nan 0.000 0.551 194 Y N -0.043 120.230 120.300 -0.046 0.000 2.602 194 Y HA 0.596 5.145 4.550 -0.001 0.000 0.330 194 Y C 0.821 176.712 175.900 -0.015 0.000 1.114 194 Y CA -1.169 56.909 58.100 -0.037 0.000 1.182 194 Y CB 1.759 40.194 38.460 -0.042 0.000 1.305 194 Y HN 0.336 nan 8.280 nan 0.000 0.502 195 S N -0.269 115.529 115.700 0.164 0.000 2.690 195 S HA 0.654 5.125 4.470 0.001 0.000 0.291 195 S C 0.948 175.640 174.600 0.153 0.000 1.138 195 S CA -0.308 57.958 58.200 0.110 0.000 1.013 195 S CB 1.509 64.737 63.200 0.047 0.000 1.053 195 S HN 0.890 nan 8.310 nan 0.000 0.539 196 A N 1.834 124.758 122.820 0.173 0.000 1.903 196 A HA -0.022 4.298 4.320 0.001 0.000 0.219 196 A C 2.213 179.940 177.584 0.238 0.000 1.191 196 A CA 2.350 54.517 52.037 0.217 0.000 0.638 196 A CB -2.003 17.196 19.000 0.330 0.000 0.823 196 A HN 1.304 nan 8.150 nan 0.000 0.451 197 G N -0.793 108.164 108.800 0.262 0.000 2.469 197 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 197 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 197 G C 1.425 176.452 174.900 0.213 0.000 1.150 197 G CA 1.047 46.340 45.100 0.321 0.000 0.763 197 G HN 0.697 nan 8.290 nan 0.000 0.561 198 E N -0.073 120.228 120.200 0.168 0.000 2.150 198 E HA -0.046 4.304 4.350 0.001 0.000 0.193 198 E C 2.756 179.434 176.600 0.131 0.000 0.985 198 E CA 0.460 56.971 56.400 0.184 0.000 0.814 198 E CB 0.001 29.876 29.700 0.292 0.000 0.752 198 E HN 0.376 nan 8.360 nan 0.000 0.466 199 R N 0.626 121.176 120.500 0.084 0.000 2.057 199 R HA 0.056 4.397 4.340 0.001 0.000 0.224 199 R C 2.596 178.889 176.300 -0.013 0.000 1.136 199 R CA 0.523 56.619 56.100 -0.007 0.000 0.968 199 R CB -0.368 29.932 30.300 -0.001 0.000 0.863 199 R HN 0.140 nan 8.270 nan 0.000 0.433 200 I N 0.969 121.530 120.570 -0.015 0.000 2.143 200 I HA -0.373 3.797 4.170 0.001 0.000 0.245 200 I C 1.688 177.705 176.117 -0.168 0.000 1.068 200 I CA 1.705 62.898 61.300 -0.178 0.000 1.326 200 I CB -0.184 37.504 38.000 -0.520 0.000 1.028 200 I HN -0.023 nan 8.210 nan 0.000 0.412 201 V N 1.585 121.468 119.914 -0.051 0.000 2.217 201 V HA -0.424 3.696 4.120 0.001 0.000 0.248 201 V C 2.356 178.465 176.094 0.024 0.000 1.050 201 V CA 2.581 64.916 62.300 0.057 0.000 1.007 201 V CB -1.065 30.815 31.823 0.096 0.000 0.639 201 V HN 0.628 nan 8.190 nan 0.000 0.452 202 D N -0.264 120.140 120.400 0.005 0.000 2.355 202 D HA -0.247 4.394 4.640 0.001 0.000 0.192 202 D C 1.729 178.020 176.300 -0.015 0.000 1.014 202 D CA 2.630 56.619 54.000 -0.018 0.000 0.862 202 D CB -0.422 40.334 40.800 -0.074 0.000 0.986 202 D HN 0.424 nan 8.370 nan 0.000 0.456 203 I N 0.335 120.892 120.570 -0.021 0.000 2.224 203 I HA -0.378 3.793 4.170 0.001 0.000 0.223 203 I C 2.608 178.730 176.117 0.008 0.000 0.979 203 I CA 1.841 63.139 61.300 -0.004 0.000 1.295 203 I CB -0.607 37.406 38.000 0.021 0.000 1.002 203 I HN 0.180 nan 8.210 nan 0.000 0.381 204 I N 0.588 121.164 120.570 0.010 0.000 2.093 204 I HA -0.434 3.737 4.170 0.001 0.000 0.239 204 I C 2.782 178.921 176.117 0.037 0.000 1.026 204 I CA 1.822 63.145 61.300 0.037 0.000 1.295 204 I CB -1.105 36.939 38.000 0.073 0.000 1.007 204 I HN 0.455 nan 8.210 nan 0.000 0.401 205 A N 1.022 123.865 122.820 0.038 0.000 1.893 205 A HA -0.348 3.973 4.320 0.001 0.000 0.222 205 A C 2.219 179.813 177.584 0.016 0.000 1.309 205 A CA 3.371 55.426 52.037 0.030 0.000 0.681 205 A CB -1.799 17.217 19.000 0.026 0.000 0.842 205 A HN 0.578 nan 8.150 nan 0.000 0.468 206 T N 0.268 114.826 114.554 0.007 0.000 3.202 206 T HA 0.047 4.398 4.350 0.001 0.000 0.267 206 T C -0.049 174.654 174.700 0.006 0.000 1.183 206 T CA 0.989 63.090 62.100 0.002 0.000 1.055 206 T CB -0.773 68.092 68.868 -0.005 0.000 0.898 206 T HN 0.669 nan 8.240 nan 0.000 0.555 207 D N 0.481 120.888 120.400 0.012 0.000 2.716 207 D HA -0.163 4.477 4.640 0.001 0.000 0.239 207 D C 0.304 176.611 176.300 0.012 0.000 1.125 207 D CA 0.324 54.331 54.000 0.013 0.000 0.681 207 D CB -2.405 38.398 40.800 0.006 0.000 1.070 207 D HN 0.655 nan 8.370 nan 0.000 0.432 208 I N -2.620 117.960 120.570 0.016 0.000 2.948 208 I HA -0.022 4.148 4.170 0.001 0.000 0.303 208 I C 1.164 177.291 176.117 0.017 0.000 1.224 208 I CA 0.182 61.491 61.300 0.015 0.000 1.442 208 I CB 0.294 38.307 38.000 0.022 0.000 1.328 208 I HN -0.053 nan 8.210 nan 0.000 0.578 209 Q N 3.663 123.469 119.800 0.010 0.000 2.414 209 Q HA 0.532 4.872 4.340 0.001 0.000 0.206 209 Q C -0.080 175.928 176.000 0.012 0.000 1.058 209 Q CA 0.076 55.884 55.803 0.008 0.000 1.025 209 Q CB 1.174 29.913 28.738 0.002 0.000 1.196 209 Q HN 0.895 nan 8.270 nan 0.000 0.586 210 T N 0.000 114.560 114.554 0.010 0.000 3.816 210 T HA 0.000 4.350 4.350 0.001 0.000 0.228 210 T CA 0.000 62.107 62.100 0.012 0.000 1.349 210 T CB 0.000 68.879 68.868 0.019 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658