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 3bbo_1_Y DATA FIRST_RESID 76 DATA SEQUENCE RICPFTGKKS NRANKVSHSN HKTKKLQFVN LQYKRIWWEA GKRYVKLRLS DATA SEQUENCE TKAIKTIEKN GLDAVAKKAG IDLSKK 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 76 R HA 0.000 nan 4.340 nan 0.000 0.000 76 R C 0.000 176.310 176.300 0.016 0.000 0.000 76 R CA 0.000 56.109 56.100 0.014 0.000 0.000 76 R CB 0.000 30.311 30.300 0.018 0.000 0.000 77 I N 1.362 121.945 120.570 0.022 0.000 2.466 77 I HA 0.370 4.540 4.170 0.000 0.000 0.289 77 I C -0.086 176.047 176.117 0.027 0.000 1.026 77 I CA -0.462 60.854 61.300 0.027 0.000 1.078 77 I CB 1.519 39.542 38.000 0.038 0.000 1.249 77 I HN 0.485 nan 8.210 nan 0.000 0.429 78 C N 7.823 127.137 119.300 0.023 0.000 2.605 78 C HA 0.460 4.920 4.460 0.000 0.000 0.404 78 C C -1.681 173.329 174.990 0.033 0.000 1.284 78 C CA -1.104 57.926 59.018 0.020 0.000 2.199 78 C CB 0.287 28.036 27.740 0.015 0.000 2.647 78 C HN 0.602 nan 8.230 nan 0.000 0.604 79 P HA 0.056 nan 4.420 nan 0.000 0.279 79 P C -1.021 176.335 177.300 0.093 0.000 1.278 79 P CA 0.257 63.379 63.100 0.037 0.000 0.846 79 P CB 0.221 31.897 31.700 -0.040 0.000 1.218 80 F N -1.057 118.869 119.950 -0.040 0.000 2.495 80 F HA 0.488 5.015 4.527 0.000 0.000 0.327 80 F C 0.251 175.977 175.800 -0.123 0.000 1.103 80 F CA 0.105 58.082 58.000 -0.039 0.000 0.949 80 F CB 1.380 40.375 39.000 -0.010 0.000 1.142 80 F HN 0.128 nan 8.300 nan 0.000 0.457 81 T N 2.443 116.748 114.554 -0.414 0.000 3.524 81 T HA 0.386 4.736 4.350 0.000 0.000 0.300 81 T C 0.069 174.258 174.700 -0.852 0.000 0.872 81 T CA 0.110 61.868 62.100 -0.571 0.000 0.888 81 T CB 0.025 68.309 68.868 -0.973 0.000 1.216 81 T HN 0.959 nan 8.240 nan 0.000 0.724 82 G N 1.666 109.930 108.800 -0.893 0.000 2.623 82 G HA2 0.457 4.417 3.960 0.000 0.000 0.085 82 G HA3 0.457 4.417 3.960 0.000 0.000 0.085 82 G C -1.152 173.369 174.900 -0.631 0.000 1.116 82 G CA 0.291 45.129 45.100 -0.437 0.000 1.200 82 G HN 0.282 nan 8.290 nan 0.000 0.556 83 K N -2.212 118.063 120.400 -0.208 0.000 2.023 83 K HA 0.288 4.608 4.320 0.000 0.000 0.310 83 K C 0.815 177.361 176.600 -0.090 0.000 1.445 83 K CA 0.791 56.975 56.287 -0.173 0.000 0.732 83 K CB -0.360 32.081 32.500 -0.098 0.000 3.390 83 K HN 0.675 nan 8.250 nan 0.000 1.134 84 K N -0.413 119.945 120.400 -0.071 0.000 4.378 84 K HA -0.220 4.100 4.320 0.000 0.000 0.416 84 K C 1.443 178.001 176.600 -0.070 0.000 0.469 84 K CA 2.625 58.865 56.287 -0.077 0.000 1.807 84 K CB -1.750 30.687 32.500 -0.105 0.000 0.965 84 K HN 0.613 nan 8.250 nan 0.000 0.530 85 S N -0.714 114.948 115.700 -0.064 0.000 3.798 85 S HA 0.077 4.547 4.470 0.000 0.000 0.227 85 S C 0.283 174.862 174.600 -0.034 0.000 1.126 85 S CA 0.291 58.461 58.200 -0.050 0.000 1.030 85 S CB 0.029 63.194 63.200 -0.058 0.000 1.189 85 S HN 0.350 nan 8.310 nan 0.000 0.464 86 N N 1.497 120.174 118.700 -0.037 0.000 2.294 86 N HA 0.201 4.941 4.740 0.000 0.000 0.248 86 N C 0.744 176.251 175.510 -0.005 0.000 1.300 86 N CA 0.127 53.166 53.050 -0.018 0.000 0.925 86 N CB 0.763 39.241 38.487 -0.016 0.000 1.188 86 N HN 0.436 nan 8.380 nan 0.000 0.512 87 R N -0.162 120.357 120.500 0.031 0.000 1.686 87 R HA 0.500 4.840 4.340 0.000 0.000 0.125 87 R C -0.114 176.298 176.300 0.187 0.000 2.019 87 R CA 0.351 56.504 56.100 0.090 0.000 1.817 87 R CB -0.251 30.102 30.300 0.087 0.000 1.257 87 R HN 0.588 nan 8.270 nan 0.000 0.504 88 A N -0.197 122.762 122.820 0.232 0.000 2.566 88 A HA 0.390 4.710 4.320 0.000 0.000 0.291 88 A C -1.194 176.520 177.584 0.218 0.000 1.278 88 A CA -0.861 51.409 52.037 0.388 0.000 0.711 88 A CB 0.282 19.503 19.000 0.368 0.000 1.332 88 A HN 0.702 nan 8.150 nan 0.000 0.478 89 N N 0.310 119.139 118.700 0.215 0.000 2.283 89 N HA 0.113 4.853 4.740 0.000 0.000 0.236 89 N C -0.865 174.696 175.510 0.085 0.000 1.252 89 N CA 0.611 53.734 53.050 0.122 0.000 0.856 89 N CB 0.156 38.737 38.487 0.156 0.000 1.099 89 N HN 0.297 nan 8.380 nan 0.000 0.444 90 K N 1.715 122.143 120.400 0.046 0.000 3.333 90 K HA 0.090 4.410 4.320 0.000 0.000 0.173 90 K C -0.736 175.882 176.600 0.030 0.000 1.138 90 K CA -0.243 56.072 56.287 0.048 0.000 0.771 90 K CB 0.365 32.890 32.500 0.042 0.000 0.982 90 K HN 0.481 nan 8.250 nan 0.000 0.572 91 V N -1.037 118.899 119.914 0.037 0.000 3.103 91 V HA 0.044 4.164 4.120 0.000 0.000 0.292 91 V C 0.774 176.879 176.094 0.018 0.000 1.269 91 V CA 0.160 62.463 62.300 0.005 0.000 1.370 91 V CB 0.703 32.559 31.823 0.055 0.000 0.945 91 V HN 0.479 nan 8.190 nan 0.000 0.521 92 S N 1.237 116.921 115.700 -0.027 0.000 2.795 92 S HA 0.791 5.261 4.470 0.000 0.000 0.308 92 S C -0.588 173.981 174.600 -0.052 0.000 1.098 92 S CA -0.521 57.729 58.200 0.083 0.000 0.934 92 S CB 1.363 64.592 63.200 0.047 0.000 1.300 92 S HN 1.053 nan 8.310 nan 0.000 0.566 93 H N -0.683 118.379 119.070 -0.013 0.000 3.220 93 H HA 0.738 5.294 4.556 0.000 0.000 0.299 93 H C -0.756 174.538 175.328 -0.056 0.000 1.604 93 H CA -0.479 55.555 56.048 -0.023 0.000 1.260 93 H CB 1.012 30.767 29.762 -0.013 0.000 1.846 93 H HN 0.530 nan 8.280 nan 0.000 0.632 94 S N -1.005 114.739 115.700 0.074 0.000 2.709 94 S HA 0.455 4.925 4.470 0.000 0.000 0.302 94 S C -0.206 174.378 174.600 -0.027 0.000 1.127 94 S CA -0.349 57.808 58.200 -0.072 0.000 0.905 94 S CB 0.982 64.077 63.200 -0.174 0.000 1.151 94 S HN 0.761 nan 8.310 nan 0.000 0.510 95 N N -1.218 117.450 118.700 -0.053 0.000 1.899 95 N HA 0.207 4.947 4.740 0.000 0.000 0.223 95 N C 0.511 176.095 175.510 0.123 0.000 1.411 95 N CA 0.132 53.205 53.050 0.039 0.000 0.737 95 N CB -0.202 38.316 38.487 0.052 0.000 1.100 95 N HN 0.666 nan 8.380 nan 0.000 0.527 96 H N 0.653 119.738 119.070 0.024 0.000 2.355 96 H HA -0.044 4.512 4.556 -0.000 0.000 0.293 96 H C 0.478 175.815 175.328 0.016 0.000 1.060 96 H CA 1.661 57.720 56.048 0.019 0.000 1.167 96 H CB 0.287 30.060 29.762 0.018 0.000 1.376 96 H HN 0.100 nan 8.280 nan 0.000 0.549 97 K N -0.449 120.054 120.400 0.171 0.000 2.477 97 K HA 0.174 4.494 4.320 0.000 0.000 0.208 97 K C -0.351 176.286 176.600 0.061 0.000 1.117 97 K CA 0.073 56.414 56.287 0.090 0.000 1.039 97 K CB 1.883 34.429 32.500 0.076 0.000 0.937 97 K HN 0.101 nan 8.250 nan 0.000 0.570 98 T N 1.173 115.761 114.554 0.056 0.000 3.003 98 T HA 0.134 4.484 4.350 0.000 0.000 0.354 98 T C -2.243 172.471 174.700 0.024 0.000 1.651 98 T CA -0.974 61.147 62.100 0.035 0.000 1.103 98 T CB 1.097 69.983 68.868 0.029 0.000 1.450 98 T HN 0.173 nan 8.240 nan 0.000 0.484 99 K N 3.354 123.772 120.400 0.030 0.000 2.234 99 K HA 0.773 5.093 4.320 0.000 0.000 0.277 99 K C -0.790 175.847 176.600 0.061 0.000 1.038 99 K CA -0.853 55.461 56.287 0.045 0.000 0.888 99 K CB 1.244 33.770 32.500 0.044 0.000 1.091 99 K HN 0.461 nan 8.250 nan 0.000 0.467 100 K N 3.070 123.510 120.400 0.067 0.000 2.498 100 K HA 0.269 4.589 4.320 0.000 0.000 0.254 100 K C -1.201 175.392 176.600 -0.011 0.000 0.933 100 K CA -1.081 55.231 56.287 0.042 0.000 0.806 100 K CB 1.723 34.224 32.500 0.001 0.000 1.301 100 K HN 0.302 nan 8.250 nan 0.000 0.432 101 L N 2.840 124.007 121.223 -0.095 0.000 2.515 101 L HA 0.117 4.457 4.340 0.000 0.000 0.281 101 L C 0.389 177.125 176.870 -0.223 0.000 1.131 101 L CA 0.550 55.149 54.840 -0.402 0.000 0.905 101 L CB -0.185 41.708 42.059 -0.278 0.000 1.246 101 L HN 0.475 nan 8.230 nan 0.000 0.463 102 Q N 2.470 122.138 119.800 -0.221 0.000 2.256 102 Q HA 0.195 4.535 4.340 0.000 0.000 0.254 102 Q C -0.694 175.300 176.000 -0.009 0.000 0.916 102 Q CA -0.724 55.035 55.803 -0.073 0.000 0.932 102 Q CB 0.799 29.498 28.738 -0.065 0.000 1.207 102 Q HN 0.462 nan 8.270 nan 0.000 0.426 103 F N 6.761 126.655 119.950 -0.093 0.000 2.619 103 F HA 0.186 4.713 4.527 0.000 0.000 0.350 103 F C -0.388 175.388 175.800 -0.041 0.000 1.259 103 F CA -0.711 57.249 58.000 -0.067 0.000 1.204 103 F CB -0.273 38.696 39.000 -0.052 0.000 1.556 103 F HN 0.327 nan 8.300 nan 0.000 0.650 104 V N 3.178 122.908 119.914 -0.307 0.000 3.083 104 V HA 0.458 4.578 4.120 0.000 0.000 0.306 104 V C 0.186 175.998 176.094 -0.471 0.000 1.077 104 V CA -0.828 61.294 62.300 -0.297 0.000 1.073 104 V CB 0.983 32.716 31.823 -0.150 0.000 1.081 104 V HN 0.621 nan 8.190 nan 0.000 0.474 105 N N 0.889 119.409 118.700 -0.301 0.000 3.040 105 N HA 0.740 5.480 4.740 0.000 0.000 0.339 105 N C -0.876 174.558 175.510 -0.127 0.000 1.387 105 N CA -0.226 52.670 53.050 -0.257 0.000 0.745 105 N CB 0.917 39.293 38.487 -0.185 0.000 1.237 105 N HN 0.764 nan 8.380 nan 0.000 0.565 106 L N -1.745 119.437 121.223 -0.068 0.000 2.359 106 L HA 0.512 4.852 4.340 0.000 0.000 0.256 106 L C -0.234 176.658 176.870 0.037 0.000 1.026 106 L CA -0.970 53.865 54.840 -0.009 0.000 0.828 106 L CB 0.694 42.764 42.059 0.017 0.000 1.406 106 L HN 0.261 nan 8.230 nan 0.000 0.413 107 Q N 0.459 120.287 119.800 0.047 0.000 3.181 107 Q HA 0.202 4.542 4.340 0.000 0.000 0.293 107 Q C 0.316 176.376 176.000 0.099 0.000 1.406 107 Q CA 0.129 55.967 55.803 0.059 0.000 1.026 107 Q CB -0.696 28.060 28.738 0.030 0.000 1.630 107 Q HN 0.604 nan 8.270 nan 0.000 0.553 108 Y N 2.414 122.698 120.300 -0.027 0.000 1.921 108 Y HA -0.343 4.207 4.550 0.000 0.000 0.213 108 Y C 0.618 176.507 175.900 -0.017 0.000 1.016 108 Y CA 2.361 60.441 58.100 -0.033 0.000 0.984 108 Y CB 0.220 38.661 38.460 -0.032 0.000 0.901 108 Y HN 0.457 nan 8.280 nan 0.000 0.535 109 K N -0.902 119.510 120.400 0.019 0.000 1.004 109 K HA -0.244 4.076 4.320 0.000 0.000 0.819 109 K C -0.517 175.939 176.600 -0.239 0.000 2.144 109 K CA 1.196 57.443 56.287 -0.065 0.000 1.464 109 K CB -0.957 31.523 32.500 -0.033 0.000 2.730 109 K HN 0.815 nan 8.250 nan 0.000 0.209 110 R N -0.699 119.736 120.500 -0.107 0.000 2.781 110 R HA 0.764 5.104 4.340 0.000 0.000 0.269 110 R C -0.711 175.597 176.300 0.012 0.000 1.025 110 R CA -1.169 54.873 56.100 -0.097 0.000 0.914 110 R CB 1.409 31.684 30.300 -0.042 0.000 1.236 110 R HN 0.369 nan 8.270 nan 0.000 0.465 111 I N 0.310 120.913 120.570 0.055 0.000 2.769 111 I HA 0.385 4.555 4.170 0.000 0.000 0.298 111 I C -0.907 175.372 176.117 0.270 0.000 1.128 111 I CA -0.753 60.639 61.300 0.153 0.000 1.031 111 I CB 2.011 40.084 38.000 0.122 0.000 1.235 111 I HN 0.680 nan 8.210 nan 0.000 0.423 112 W N 6.502 127.888 121.300 0.143 0.000 2.469 112 W HA 0.401 5.061 4.660 -0.000 0.000 0.320 112 W C -1.680 174.984 176.519 0.242 0.000 1.086 112 W CA -0.660 56.792 57.345 0.178 0.000 1.211 112 W CB 1.688 31.171 29.460 0.039 0.000 1.298 112 W HN 0.603 nan 8.180 nan 0.000 0.525 113 W N 7.950 129.309 121.300 0.098 0.000 3.089 113 W HA 0.156 4.816 4.660 -0.000 0.000 0.333 113 W C -0.501 176.046 176.519 0.048 0.000 1.053 113 W CA -0.378 57.055 57.345 0.147 0.000 1.257 113 W CB 1.550 31.055 29.460 0.074 0.000 1.281 113 W HN 0.547 nan 8.180 nan 0.000 0.427 114 E N 4.660 124.832 120.200 -0.047 0.000 2.176 114 E HA 0.360 4.710 4.350 0.000 0.000 0.194 114 E C 0.721 177.254 176.600 -0.112 0.000 0.947 114 E CA 0.789 57.195 56.400 0.010 0.000 0.960 114 E CB -0.164 29.616 29.700 0.132 0.000 1.002 114 E HN 0.294 nan 8.360 nan 0.000 0.479 115 A N -0.087 122.557 122.820 -0.293 0.000 2.566 115 A HA 0.421 4.741 4.320 0.000 0.000 0.245 115 A C 1.149 178.625 177.584 -0.180 0.000 1.056 115 A CA 1.032 52.922 52.037 -0.245 0.000 0.757 115 A CB -0.929 17.893 19.000 -0.297 0.000 0.979 115 A HN 0.851 nan 8.150 nan 0.000 0.508 116 G N 1.695 110.541 108.800 0.077 0.000 2.253 116 G HA2 -0.148 3.812 3.960 0.000 0.000 0.209 116 G HA3 -0.148 3.812 3.960 0.000 0.000 0.209 116 G C 0.189 175.260 174.900 0.286 0.000 0.997 116 G CA 0.855 46.121 45.100 0.277 0.000 0.640 116 G HN 1.725 nan 8.290 nan 0.000 0.496 117 K N -1.970 118.588 120.400 0.263 0.000 2.214 117 K HA 0.688 5.008 4.320 0.000 0.000 0.259 117 K C -0.793 175.902 176.600 0.158 0.000 0.675 117 K CA -0.974 55.428 56.287 0.192 0.000 0.540 117 K CB 0.435 33.054 32.500 0.198 0.000 1.349 117 K HN 0.337 nan 8.250 nan 0.000 0.369 118 R N 0.626 121.205 120.500 0.132 0.000 2.598 118 R HA 0.315 4.655 4.340 0.000 0.000 0.279 118 R C -1.292 175.095 176.300 0.145 0.000 0.984 118 R CA -0.706 55.460 56.100 0.110 0.000 0.999 118 R CB 0.514 30.850 30.300 0.060 0.000 1.114 118 R HN 0.603 nan 8.270 nan 0.000 0.493 119 Y N 3.185 123.448 120.300 -0.061 0.000 2.802 119 Y HA 0.239 4.789 4.550 -0.000 0.000 0.333 119 Y C -0.932 174.853 175.900 -0.191 0.000 1.244 119 Y CA -0.171 57.807 58.100 -0.203 0.000 1.558 119 Y CB 0.418 38.696 38.460 -0.303 0.000 1.233 119 Y HN 0.188 nan 8.280 nan 0.000 0.547 120 V N 7.828 127.705 119.914 -0.062 0.000 2.532 120 V HA 0.103 4.223 4.120 0.000 0.000 0.294 120 V C -0.409 175.550 176.094 -0.225 0.000 1.036 120 V CA -1.225 60.922 62.300 -0.255 0.000 0.876 120 V CB 1.635 33.393 31.823 -0.109 0.000 1.012 120 V HN 0.672 nan 8.190 nan 0.000 0.432 121 K N 5.381 125.548 120.400 -0.388 0.000 2.155 121 K HA 0.279 4.599 4.320 0.000 0.000 0.240 121 K C -0.423 176.108 176.600 -0.115 0.000 1.193 121 K CA -0.566 55.615 56.287 -0.176 0.000 1.104 121 K CB 0.051 32.430 32.500 -0.203 0.000 1.558 121 K HN 0.442 nan 8.250 nan 0.000 0.313 122 L N 4.514 125.685 121.223 -0.086 0.000 2.456 122 L HA 0.110 4.450 4.340 0.000 0.000 0.277 122 L C 0.509 177.291 176.870 -0.147 0.000 1.124 122 L CA 0.680 55.453 54.840 -0.111 0.000 0.880 122 L CB 0.246 42.237 42.059 -0.112 0.000 1.192 122 L HN 0.442 nan 8.230 nan 0.000 0.463 123 R N 3.788 124.159 120.500 -0.214 0.000 2.870 123 R HA 0.302 4.642 4.340 0.000 0.000 0.254 123 R C 0.007 175.898 176.300 -0.683 0.000 1.392 123 R CA -0.669 55.156 56.100 -0.458 0.000 1.322 123 R CB 0.395 30.427 30.300 -0.445 0.000 1.205 123 R HN 0.352 nan 8.270 nan 0.000 0.597 124 L N 0.524 121.481 121.223 -0.443 0.000 2.636 124 L HA 0.132 4.472 4.340 0.000 0.000 0.163 124 L C 1.283 177.935 176.870 -0.364 0.000 1.052 124 L CA 0.607 55.253 54.840 -0.323 0.000 1.170 124 L CB 0.123 42.075 42.059 -0.178 0.000 1.864 124 L HN 0.443 nan 8.230 nan 0.000 0.472 125 S N -2.958 112.649 115.700 -0.155 0.000 2.665 125 S HA 0.159 4.629 4.470 0.000 0.000 0.235 125 S C 0.395 174.973 174.600 -0.036 0.000 1.084 125 S CA 0.179 58.346 58.200 -0.055 0.000 1.151 125 S CB 0.004 63.215 63.200 0.019 0.000 1.151 125 S HN 0.650 nan 8.310 nan 0.000 0.461 126 T N 1.960 116.482 114.554 -0.054 0.000 3.978 126 T HA -0.270 4.080 4.350 0.000 0.000 0.338 126 T C 0.607 175.296 174.700 -0.019 0.000 0.775 126 T CA 2.265 64.348 62.100 -0.028 0.000 1.866 126 T CB -1.453 67.409 68.868 -0.010 0.000 1.932 126 T HN 0.988 nan 8.240 nan 0.000 0.801 127 K N -1.553 118.831 120.400 -0.026 0.000 2.554 127 K HA 0.692 5.012 4.320 0.000 0.000 0.211 127 K C 1.124 177.708 176.600 -0.026 0.000 1.226 127 K CA 0.138 56.414 56.287 -0.019 0.000 1.025 127 K CB 0.525 33.018 32.500 -0.012 0.000 1.021 127 K HN 0.195 nan 8.250 nan 0.000 0.600 128 A N 0.970 123.766 122.820 -0.040 0.000 2.585 128 A HA 0.375 4.695 4.320 0.000 0.000 0.266 128 A C 1.369 178.920 177.584 -0.055 0.000 1.178 128 A CA -0.409 51.599 52.037 -0.048 0.000 0.966 128 A CB -0.262 18.702 19.000 -0.061 0.000 1.170 128 A HN 0.211 nan 8.150 nan 0.000 0.558 129 I N 0.537 121.081 120.570 -0.043 0.000 2.567 129 I HA -0.228 3.942 4.170 0.000 0.000 0.257 129 I C 2.089 178.190 176.117 -0.026 0.000 1.184 129 I CA 1.648 62.929 61.300 -0.032 0.000 1.451 129 I CB -0.001 37.994 38.000 -0.009 0.000 1.089 129 I HN 0.473 nan 8.210 nan 0.000 0.441 130 K N -0.241 120.143 120.400 -0.025 0.000 2.387 130 K HA 0.096 4.416 4.320 0.000 0.000 0.198 130 K C 1.068 177.646 176.600 -0.036 0.000 1.022 130 K CA 0.341 56.616 56.287 -0.020 0.000 1.128 130 K CB 0.307 32.801 32.500 -0.009 0.000 0.853 130 K HN -0.019 nan 8.250 nan 0.000 0.523 131 T N 0.088 114.609 114.554 -0.055 0.000 3.399 131 T HA 0.320 4.670 4.350 0.000 0.000 0.305 131 T C 0.422 175.061 174.700 -0.100 0.000 0.983 131 T CA -0.426 61.635 62.100 -0.066 0.000 0.967 131 T CB 0.142 68.979 68.868 -0.052 0.000 1.186 131 T HN 0.183 nan 8.240 nan 0.000 0.504 132 I N 0.548 121.038 120.570 -0.134 0.000 4.770 132 I HA 0.272 4.442 4.170 0.000 0.000 0.327 132 I C 1.542 177.454 176.117 -0.343 0.000 1.271 132 I CA 0.487 61.665 61.300 -0.203 0.000 1.320 132 I CB 0.397 38.290 38.000 -0.178 0.000 1.319 132 I HN 0.483 nan 8.210 nan 0.000 0.462 133 E N 0.537 120.560 120.200 -0.295 0.000 2.641 133 E HA 0.105 4.455 4.350 0.000 0.000 0.224 133 E C 1.519 178.028 176.600 -0.152 0.000 0.951 133 E CA -0.056 56.073 56.400 -0.453 0.000 1.102 133 E CB 0.710 30.283 29.700 -0.212 0.000 1.091 133 E HN 0.212 nan 8.360 nan 0.000 0.507 134 K N 1.618 121.969 120.400 -0.082 0.000 2.118 134 K HA 0.009 4.329 4.320 0.000 0.000 0.214 134 K C 0.883 177.472 176.600 -0.018 0.000 1.023 134 K CA 0.894 57.176 56.287 -0.008 0.000 0.948 134 K CB -0.028 32.470 32.500 -0.004 0.000 0.851 134 K HN 0.135 nan 8.250 nan 0.000 0.455 135 N N -0.613 118.065 118.700 -0.038 0.000 2.267 135 N HA -0.012 4.728 4.740 0.000 0.000 0.266 135 N C 0.743 176.225 175.510 -0.046 0.000 1.295 135 N CA 0.389 53.421 53.050 -0.031 0.000 0.914 135 N CB -0.406 38.061 38.487 -0.034 0.000 1.083 135 N HN 0.191 nan 8.380 nan 0.000 0.507 136 G N -0.924 107.855 108.800 -0.035 0.000 3.375 136 G HA2 0.010 3.970 3.960 0.000 0.000 0.247 136 G HA3 0.010 3.970 3.960 0.000 0.000 0.247 136 G C 0.781 175.644 174.900 -0.062 0.000 1.343 136 G CA -0.375 44.703 45.100 -0.036 0.000 1.368 136 G HN 0.509 nan 8.290 nan 0.000 0.549 137 L N -0.433 120.732 121.223 -0.097 0.000 2.093 137 L HA 0.029 4.369 4.340 0.000 0.000 0.208 137 L C 1.108 177.895 176.870 -0.139 0.000 1.085 137 L CA 2.394 57.164 54.840 -0.118 0.000 0.755 137 L CB 0.118 42.088 42.059 -0.149 0.000 0.904 137 L HN 0.367 nan 8.230 nan 0.000 0.435 138 D N -2.907 117.385 120.400 -0.181 0.000 2.184 138 D HA 0.007 4.647 4.640 0.000 0.000 0.508 138 D C 1.731 177.955 176.300 -0.126 0.000 0.947 138 D CA 0.729 54.623 54.000 -0.176 0.000 1.032 138 D CB 0.291 40.922 40.800 -0.282 0.000 1.460 138 D HN 0.138 nan 8.370 nan 0.000 0.467 139 A N 0.892 123.620 122.820 -0.154 0.000 1.940 139 A HA -0.134 4.186 4.320 0.000 0.000 0.221 139 A C 1.271 178.942 177.584 0.145 0.000 1.190 139 A CA 1.347 53.426 52.037 0.069 0.000 0.647 139 A CB -0.696 18.347 19.000 0.073 0.000 0.821 139 A HN 0.141 nan 8.150 nan 0.000 0.457 140 V N 1.175 121.126 119.914 0.062 0.000 2.382 140 V HA 0.282 4.402 4.120 0.000 0.000 0.250 140 V C 0.976 177.111 176.094 0.068 0.000 1.069 140 V CA -0.176 62.161 62.300 0.061 0.000 1.130 140 V CB -0.822 31.019 31.823 0.029 0.000 1.165 140 V HN 0.569 nan 8.190 nan 0.000 0.483 141 A N 7.132 130.010 122.820 0.098 0.000 2.507 141 A HA 0.233 4.553 4.320 0.000 0.000 0.281 141 A C 0.773 178.391 177.584 0.057 0.000 1.154 141 A CA -0.042 52.051 52.037 0.093 0.000 0.828 141 A CB -0.351 18.708 19.000 0.098 0.000 1.069 141 A HN 0.756 nan 8.150 nan 0.000 0.522 142 K N 2.731 123.158 120.400 0.045 0.000 2.182 142 K HA 0.485 4.805 4.320 0.000 0.000 0.262 142 K C -0.317 176.300 176.600 0.027 0.000 0.957 142 K CA -0.735 55.569 56.287 0.029 0.000 0.842 142 K CB 1.593 34.103 32.500 0.018 0.000 1.099 142 K HN 0.284 nan 8.250 nan 0.000 0.438 143 K N 1.776 122.189 120.400 0.022 0.000 1.995 143 K HA 0.119 4.439 4.320 0.000 0.000 0.217 143 K C 0.872 177.481 176.600 0.015 0.000 1.030 143 K CA 1.332 57.631 56.287 0.020 0.000 0.971 143 K CB -0.823 31.687 32.500 0.017 0.000 0.775 143 K HN 0.834 nan 8.250 nan 0.000 0.446 144 A N -0.156 122.671 122.820 0.011 0.000 2.346 144 A HA 0.530 4.850 4.320 0.000 0.000 0.255 144 A C 0.695 178.282 177.584 0.005 0.000 1.113 144 A CA 0.538 52.580 52.037 0.007 0.000 0.798 144 A CB -0.499 18.504 19.000 0.006 0.000 1.073 144 A HN 0.515 nan 8.150 nan 0.000 0.502 145 G N -1.472 107.329 108.800 0.002 0.000 2.331 145 G HA2 0.375 4.335 3.960 0.000 0.000 0.402 145 G HA3 0.375 4.335 3.960 0.000 0.000 0.402 145 G C -0.445 174.453 174.900 -0.003 0.000 1.275 145 G CA -0.257 44.842 45.100 -0.001 0.000 1.003 145 G HN 1.621 nan 8.290 nan 0.000 0.500 146 I N 1.273 121.839 120.570 -0.007 0.000 3.246 146 I HA 0.240 4.410 4.170 0.000 0.000 0.280 146 I C 0.755 176.866 176.117 -0.010 0.000 1.239 146 I CA -0.333 60.962 61.300 -0.009 0.000 1.336 146 I CB 0.159 38.151 38.000 -0.013 0.000 1.383 146 I HN 0.576 nan 8.210 nan 0.000 0.617 147 D N 4.627 125.020 120.400 -0.012 0.000 2.563 147 D HA -0.138 4.502 4.640 0.000 0.000 0.229 147 D C 1.329 177.618 176.300 -0.018 0.000 1.159 147 D CA 0.046 54.037 54.000 -0.014 0.000 0.869 147 D CB 0.438 41.227 40.800 -0.018 0.000 1.203 147 D HN 0.483 nan 8.370 nan 0.000 0.478 148 L N 1.716 122.930 121.223 -0.016 0.000 2.043 148 L HA -0.159 4.181 4.340 0.000 0.000 0.212 148 L C 1.234 178.085 176.870 -0.032 0.000 1.075 148 L CA 1.700 56.531 54.840 -0.016 0.000 0.752 148 L CB -0.791 41.263 42.059 -0.009 0.000 0.891 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 S N -0.543 115.133 115.700 -0.040 0.000 2.579 149 S HA -0.005 4.465 4.470 0.000 0.000 0.275 149 S C 1.454 176.024 174.600 -0.051 0.000 1.345 149 S CA 0.088 58.256 58.200 -0.053 0.000 1.031 149 S CB 0.889 64.057 63.200 -0.053 0.000 0.892 149 S HN 0.475 nan 8.310 nan 0.000 0.529 150 K N 2.484 122.846 120.400 -0.062 0.000 2.026 150 K HA -0.057 4.263 4.320 0.000 0.000 0.208 150 K C 0.687 177.261 176.600 -0.043 0.000 1.048 150 K CA 0.969 57.221 56.287 -0.059 0.000 0.929 150 K CB -0.358 32.099 32.500 -0.072 0.000 0.713 150 K HN 0.533 nan 8.250 nan 0.000 0.439 151 K N 0.000 120.377 120.400 -0.038 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 151 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543