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 3qd6_1_R DATA FIRST_RESID 26 DATA SEQUENCE cREKQYLINS QccSLcQPGQ KLVSDcTEFT ETEcLPcGES EFLDTWNRET DATA SEQUENCE HcHQHKYcDP NLGLRVQQKG TSETDTIcTc EEGWHcTSEA cEScVLHRSc DATA SEQUENCE XXXXXXKQIA TGVSDTIcEP 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 26 c HA 0.000 nan 4.570 nan 0.000 0.325 26 c C 0.000 174.084 174.090 -0.009 0.000 1.270 26 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 26 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 27 R N 0.734 121.219 120.500 -0.024 0.000 2.905 27 R HA 0.542 4.882 4.340 0.000 0.000 0.260 27 R C -1.099 175.169 176.300 -0.052 0.000 1.086 27 R CA -0.654 55.425 56.100 -0.036 0.000 0.978 27 R CB 0.837 31.109 30.300 -0.047 0.000 1.215 27 R HN 0.559 nan 8.270 nan 0.000 0.480 28 E N 1.673 121.829 120.200 -0.072 0.000 2.492 28 E HA -0.110 4.240 4.350 0.000 0.000 0.266 28 E C -0.620 175.870 176.600 -0.182 0.000 1.047 28 E CA 0.794 57.127 56.400 -0.111 0.000 0.968 28 E CB 0.226 29.845 29.700 -0.135 0.000 0.960 28 E HN 0.318 nan 8.360 nan 0.000 0.452 29 K N 1.597 121.858 120.400 -0.232 0.000 3.244 29 K HA -0.279 4.041 4.320 0.000 0.000 0.270 29 K C -0.974 175.553 176.600 -0.121 0.000 1.016 29 K CA 0.895 56.984 56.287 -0.329 0.000 0.754 29 K CB -1.774 30.251 32.500 -0.792 0.000 1.326 29 K HN 0.685 nan 8.250 nan 0.000 0.465 30 Q N -1.439 118.349 119.800 -0.020 0.000 3.017 30 Q HA 0.259 4.599 4.340 0.000 0.000 0.202 30 Q C -1.338 174.668 176.000 0.010 0.000 1.020 30 Q CA -1.256 54.516 55.803 -0.051 0.000 1.058 30 Q CB 0.150 28.830 28.738 -0.096 0.000 2.095 30 Q HN 0.217 nan 8.270 nan 0.000 0.536 31 Y N 1.466 121.780 120.300 0.023 0.000 2.686 31 Y HA 0.901 5.451 4.550 0.000 0.000 0.330 31 Y C -1.168 174.740 175.900 0.014 0.000 1.082 31 Y CA -1.555 56.556 58.100 0.019 0.000 1.158 31 Y CB 1.107 39.584 38.460 0.027 0.000 1.333 31 Y HN 0.718 nan 8.280 nan 0.000 0.519 32 L N 1.196 122.632 121.223 0.356 0.000 2.333 32 L HA 0.680 5.020 4.340 0.000 0.000 0.269 32 L C -1.086 175.967 176.870 0.304 0.000 1.010 32 L CA -1.117 53.850 54.840 0.212 0.000 0.818 32 L CB 0.861 42.985 42.059 0.109 0.000 1.306 32 L HN 0.991 nan 8.230 nan 0.000 0.430 33 I N 0.589 121.272 120.570 0.189 0.000 4.171 33 I HA 0.364 4.534 4.170 0.000 0.000 0.160 33 I C 1.509 177.679 176.117 0.087 0.000 0.530 33 I CA -0.706 60.693 61.300 0.165 0.000 2.887 33 I CB 0.123 38.228 38.000 0.174 0.000 1.407 33 I HN 0.530 nan 8.210 nan 0.000 0.507 34 N N 1.003 119.744 118.700 0.068 0.000 2.244 34 N HA -0.112 4.628 4.740 0.000 0.000 0.183 34 N C 1.076 176.607 175.510 0.036 0.000 1.016 34 N CA 2.046 55.123 53.050 0.044 0.000 0.866 34 N CB 0.003 38.512 38.487 0.037 0.000 0.980 34 N HN 0.644 nan 8.380 nan 0.000 0.430 35 S N -2.391 113.330 115.700 0.036 0.000 1.972 35 S HA 0.028 4.498 4.470 0.000 0.000 0.236 35 S C 0.135 174.746 174.600 0.019 0.000 0.881 35 S CA -0.498 57.717 58.200 0.025 0.000 1.563 35 S CB 0.613 63.825 63.200 0.020 0.000 1.099 35 S HN 0.116 nan 8.310 nan 0.000 0.505 36 Q N 0.927 120.738 119.800 0.018 0.000 2.226 36 Q HA 0.705 5.045 4.340 0.000 0.000 0.256 36 Q C -1.352 174.639 176.000 -0.015 0.000 0.962 36 Q CA -0.404 55.400 55.803 0.002 0.000 0.887 36 Q CB 1.696 30.435 28.738 0.001 0.000 1.282 36 Q HN 0.497 nan 8.270 nan 0.000 0.449 37 c N 2.936 121.509 118.600 -0.045 0.000 2.281 37 c HA 0.604 5.174 4.570 0.000 0.000 0.325 37 c C -0.338 173.647 174.090 -0.175 0.000 1.282 37 c CA -0.836 55.435 56.329 -0.097 0.000 1.640 37 c CB -0.525 41.942 42.510 -0.072 0.000 2.288 37 c HN 0.813 nan 8.230 nan 0.000 0.507 38 c N 2.262 120.649 118.600 -0.355 0.000 2.358 38 c HA 0.676 5.246 4.570 0.000 0.000 0.354 38 c C 0.814 174.605 174.090 -0.498 0.000 1.183 38 c CA -0.316 55.767 56.329 -0.409 0.000 2.150 38 c CB 1.235 43.453 42.510 -0.488 0.000 2.361 38 c HN 0.893 nan 8.230 nan 0.000 0.535 39 S N 0.505 116.042 115.700 -0.271 0.000 2.616 39 S HA 0.602 5.072 4.470 0.000 0.000 0.277 39 S C 0.088 174.653 174.600 -0.059 0.000 1.234 39 S CA -0.531 57.584 58.200 -0.142 0.000 1.028 39 S CB 0.282 63.465 63.200 -0.029 0.000 0.988 39 S HN 0.532 nan 8.310 nan 0.000 0.522 40 L N 1.453 122.751 121.223 0.126 0.000 2.348 40 L HA 0.258 4.598 4.340 0.000 0.000 0.200 40 L C -0.050 176.985 176.870 0.275 0.000 1.154 40 L CA -0.484 54.536 54.840 0.300 0.000 0.856 40 L CB 0.063 42.377 42.059 0.426 0.000 1.297 40 L HN 0.603 nan 8.230 nan 0.000 0.550 41 c N -0.698 118.033 118.600 0.220 0.000 2.561 41 c HA 0.337 4.907 4.570 0.000 0.000 0.319 41 c C -0.268 173.685 174.090 -0.229 0.000 1.198 41 c CA -0.995 55.357 56.329 0.039 0.000 1.665 41 c CB 1.445 43.947 42.510 -0.012 0.000 2.258 41 c HN 0.623 nan 8.230 nan 0.000 0.493 42 Q N 1.608 121.109 119.800 -0.499 0.000 2.386 42 Q HA 0.091 4.431 4.340 0.000 0.000 0.282 42 Q C -2.333 173.248 176.000 -0.698 0.000 1.050 42 Q CA -0.783 54.385 55.803 -1.058 0.000 0.918 42 Q CB -0.054 28.292 28.738 -0.654 0.000 1.266 42 Q HN 0.402 nan 8.270 nan 0.000 0.423 43 P HA -0.017 nan 4.420 nan 0.000 0.257 43 P C 0.156 177.322 177.300 -0.224 0.000 1.269 43 P CA 0.859 63.723 63.100 -0.394 0.000 1.122 43 P CB -0.218 31.286 31.700 -0.326 0.000 1.285 44 G N 1.944 110.635 108.800 -0.181 0.000 3.268 44 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 44 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 44 G C -0.360 174.473 174.900 -0.112 0.000 0.942 44 G CA -0.441 44.597 45.100 -0.103 0.000 0.918 44 G HN 0.449 nan 8.290 nan 0.000 0.658 45 Q N 0.793 120.506 119.800 -0.145 0.000 2.263 45 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 45 Q C -0.066 175.860 176.000 -0.122 0.000 0.984 45 Q CA -0.979 54.752 55.803 -0.120 0.000 0.813 45 Q CB 2.248 30.920 28.738 -0.110 0.000 1.299 45 Q HN 0.502 nan 8.270 nan 0.000 0.428 46 K N 1.651 121.981 120.400 -0.118 0.000 2.156 46 K HA 0.392 4.712 4.320 0.000 0.000 0.242 46 K C -0.537 176.013 176.600 -0.083 0.000 1.033 46 K CA -0.626 55.588 56.287 -0.121 0.000 0.878 46 K CB 0.940 33.358 32.500 -0.137 0.000 1.057 46 K HN 0.511 nan 8.250 nan 0.000 0.505 47 L N 1.664 122.844 121.223 -0.071 0.000 2.309 47 L HA 0.190 4.530 4.340 0.000 0.000 0.282 47 L C 0.170 177.012 176.870 -0.047 0.000 1.036 47 L CA -0.647 54.178 54.840 -0.027 0.000 0.806 47 L CB 1.709 43.778 42.059 0.016 0.000 1.220 47 L HN 0.682 nan 8.230 nan 0.000 0.429 48 V N 1.925 121.824 119.914 -0.024 0.000 2.721 48 V HA 0.280 4.400 4.120 0.000 0.000 0.236 48 V C 0.448 176.537 176.094 -0.009 0.000 1.116 48 V CA 0.383 62.664 62.300 -0.032 0.000 1.148 48 V CB 0.920 32.725 31.823 -0.029 0.000 0.886 48 V HN 0.758 nan 8.190 nan 0.000 0.490 49 S N -0.251 115.458 115.700 0.015 0.000 2.546 49 S HA 0.429 4.899 4.470 0.000 0.000 0.274 49 S C -1.343 173.290 174.600 0.056 0.000 1.121 49 S CA -0.762 57.456 58.200 0.029 0.000 0.887 49 S CB 1.965 65.177 63.200 0.020 0.000 1.094 49 S HN 0.397 nan 8.310 nan 0.000 0.474 50 D N 1.129 121.574 120.400 0.074 0.000 2.398 50 D HA 0.283 4.923 4.640 0.000 0.000 0.247 50 D C 0.576 176.905 176.300 0.049 0.000 1.227 50 D CA -0.221 53.837 54.000 0.097 0.000 0.980 50 D CB 0.532 41.409 40.800 0.129 0.000 1.106 50 D HN 0.690 nan 8.370 nan 0.000 0.493 51 c N -1.315 117.298 118.600 0.022 0.000 2.362 51 c HA 0.766 5.336 4.570 0.000 0.000 0.363 51 c C 0.765 174.870 174.090 0.025 0.000 1.220 51 c CA -0.325 56.010 56.329 0.009 0.000 2.379 51 c CB 1.222 43.715 42.510 -0.028 0.000 2.351 51 c HN 0.685 nan 8.230 nan 0.000 0.582 52 T N -1.139 113.438 114.554 0.038 0.000 2.544 52 T HA 0.390 4.740 4.350 0.000 0.000 0.231 52 T C 0.385 175.128 174.700 0.072 0.000 0.794 52 T CA 0.231 62.363 62.100 0.053 0.000 1.261 52 T CB 0.691 69.595 68.868 0.061 0.000 1.525 52 T HN 0.882 nan 8.240 nan 0.000 0.477 53 E N 0.086 120.355 120.200 0.114 0.000 2.499 53 E HA 0.236 4.586 4.350 0.000 0.000 0.199 53 E C -0.211 176.594 176.600 0.341 0.000 1.016 53 E CA -0.027 56.470 56.400 0.161 0.000 0.933 53 E CB 0.353 30.135 29.700 0.137 0.000 1.050 53 E HN 0.474 nan 8.360 nan 0.000 0.462 54 F N 0.993 120.939 119.950 -0.006 0.000 2.828 54 F HA 0.096 4.624 4.527 0.000 0.000 0.368 54 F C 0.046 175.843 175.800 -0.006 0.000 0.877 54 F CA 0.760 58.756 58.000 -0.005 0.000 1.071 54 F CB 1.319 40.317 39.000 -0.004 0.000 1.006 54 F HN 0.014 nan 8.300 nan 0.000 0.598 55 T N -1.028 113.610 114.554 0.141 0.000 2.923 55 T HA 0.572 4.922 4.350 0.000 0.000 0.311 55 T C -0.693 174.030 174.700 0.038 0.000 1.183 55 T CA -0.845 61.293 62.100 0.065 0.000 1.020 55 T CB 2.606 71.520 68.868 0.077 0.000 1.165 55 T HN 0.169 nan 8.240 nan 0.000 0.482 56 E N 0.818 121.026 120.200 0.013 0.000 2.504 56 E HA 0.540 4.890 4.350 0.000 0.000 0.253 56 E C -0.509 176.092 176.600 0.002 0.000 1.151 56 E CA -1.213 55.186 56.400 -0.002 0.000 0.972 56 E CB 0.155 29.844 29.700 -0.018 0.000 1.247 56 E HN 0.715 nan 8.360 nan 0.000 0.519 57 T N 0.099 114.645 114.554 -0.013 0.000 2.871 57 T HA 0.048 4.398 4.350 0.000 0.000 0.296 57 T C -0.029 174.679 174.700 0.014 0.000 0.998 57 T CA -0.267 61.836 62.100 0.005 0.000 1.162 57 T CB -0.076 68.784 68.868 -0.014 0.000 0.947 57 T HN 0.562 nan 8.240 nan 0.000 0.536 58 E N 0.778 120.989 120.200 0.019 0.000 2.212 58 E HA 0.594 4.944 4.350 0.000 0.000 0.268 58 E C -1.184 175.419 176.600 0.005 0.000 0.902 58 E CA -1.222 55.184 56.400 0.011 0.000 0.779 58 E CB 1.390 31.094 29.700 0.007 0.000 1.172 58 E HN 0.756 nan 8.360 nan 0.000 0.409 59 c N 2.368 120.965 118.600 -0.006 0.000 2.783 59 c HA 0.633 5.203 4.570 0.000 0.000 0.312 59 c C -0.889 173.181 174.090 -0.033 0.000 1.182 59 c CA -1.101 55.215 56.329 -0.022 0.000 1.432 59 c CB 0.211 42.705 42.510 -0.026 0.000 1.933 59 c HN 0.682 nan 8.230 nan 0.000 0.473 60 L N 2.514 123.711 121.223 -0.043 0.000 2.344 60 L HA 0.701 5.042 4.340 0.000 0.000 0.272 60 L C -2.219 174.618 176.870 -0.055 0.000 1.035 60 L CA -1.772 53.042 54.840 -0.043 0.000 0.807 60 L CB 0.383 42.417 42.059 -0.041 0.000 1.237 60 L HN 0.417 nan 8.230 nan 0.000 0.442 61 P HA 0.133 nan 4.420 nan 0.000 0.272 61 P C -0.854 176.414 177.300 -0.052 0.000 1.240 61 P CA -0.543 62.527 63.100 -0.050 0.000 0.791 61 P CB 0.464 32.143 31.700 -0.034 0.000 0.978 62 c N 1.786 120.352 118.600 -0.055 0.000 2.601 62 c HA 0.448 5.018 4.570 0.000 0.000 0.409 62 c C 1.721 175.794 174.090 -0.030 0.000 1.293 62 c CA 0.060 56.353 56.329 -0.060 0.000 2.101 62 c CB -0.243 42.222 42.510 -0.076 0.000 2.639 62 c HN 0.738 nan 8.230 nan 0.000 0.592 63 G N 1.892 110.673 108.800 -0.032 0.000 2.714 63 G HA2 0.040 4.000 3.960 0.000 0.000 0.278 63 G HA3 0.040 4.000 3.960 0.000 0.000 0.278 63 G C 0.099 175.010 174.900 0.018 0.000 1.288 63 G CA 0.017 45.111 45.100 -0.009 0.000 1.027 63 G HN 0.807 nan 8.290 nan 0.000 0.607 64 E N -0.897 119.326 120.200 0.039 0.000 2.354 64 E HA 0.386 4.736 4.350 0.000 0.000 0.252 64 E C 0.720 177.396 176.600 0.127 0.000 1.330 64 E CA 0.415 56.862 56.400 0.080 0.000 1.658 64 E CB 0.513 30.248 29.700 0.058 0.000 1.460 64 E HN 0.384 nan 8.360 nan 0.000 0.435 65 S N -1.013 114.753 115.700 0.110 0.000 2.436 65 S HA 0.048 4.518 4.470 0.000 0.000 0.207 65 S C -0.146 174.316 174.600 -0.230 0.000 0.847 65 S CA -0.330 57.977 58.200 0.177 0.000 1.623 65 S CB -0.084 63.193 63.200 0.129 0.000 1.267 65 S HN 0.200 nan 8.310 nan 0.000 0.591 66 E N 0.250 120.280 120.200 -0.283 0.000 2.390 66 E HA 0.806 5.156 4.350 0.000 0.000 0.249 66 E C -0.704 175.747 176.600 -0.248 0.000 0.981 66 E CA -0.875 55.357 56.400 -0.279 0.000 0.860 66 E CB 1.281 30.907 29.700 -0.124 0.000 1.278 66 E HN 0.373 nan 8.360 nan 0.000 0.416 67 F N -1.820 117.971 119.950 -0.265 0.000 2.878 67 F HA 0.513 5.040 4.527 -0.000 0.000 0.322 67 F C -2.508 173.219 175.800 -0.121 0.000 1.154 67 F CA -1.065 56.852 58.000 -0.139 0.000 0.896 67 F CB 0.986 39.966 39.000 -0.034 0.000 1.313 67 F HN 0.282 nan 8.300 nan 0.000 0.451 68 L N 2.576 123.613 121.223 -0.310 0.000 2.611 68 L HA 0.289 4.629 4.340 0.000 0.000 0.263 68 L C -1.387 175.465 176.870 -0.030 0.000 0.969 68 L CA -0.669 53.913 54.840 -0.430 0.000 0.894 68 L CB 1.887 43.737 42.059 -0.348 0.000 1.229 68 L HN 0.726 nan 8.230 nan 0.000 0.416 69 D N 0.715 121.200 120.400 0.142 0.000 3.134 69 D HA 0.213 4.853 4.640 0.000 0.000 0.248 69 D C 0.059 176.423 176.300 0.107 0.000 1.273 69 D CA -0.143 53.995 54.000 0.230 0.000 0.904 69 D CB 0.851 41.891 40.800 0.401 0.000 1.089 69 D HN 0.355 nan 8.370 nan 0.000 0.478 70 T N -0.998 113.562 114.554 0.010 0.000 3.247 70 T HA 0.150 4.501 4.350 0.000 0.000 0.395 70 T C -1.763 172.944 174.700 0.010 0.000 1.772 70 T CA -0.855 61.278 62.100 0.054 0.000 1.117 70 T CB -0.266 68.664 68.868 0.103 0.000 1.626 70 T HN 0.113 nan 8.240 nan 0.000 0.481 71 W N 5.706 127.021 121.300 0.024 0.000 2.838 71 W HA 0.243 4.903 4.660 -0.000 0.000 0.412 71 W C 1.278 177.812 176.519 0.025 0.000 1.236 71 W CA 0.135 57.494 57.345 0.025 0.000 1.501 71 W CB -0.415 29.064 29.460 0.032 0.000 1.617 71 W HN 0.750 nan 8.180 nan 0.000 0.496 72 N N 1.423 120.188 118.700 0.108 0.000 2.671 72 N HA 0.667 5.407 4.740 0.000 0.000 0.303 72 N C 0.317 175.887 175.510 0.099 0.000 1.277 72 N CA -1.142 51.949 53.050 0.068 0.000 0.933 72 N CB 1.038 39.496 38.487 -0.047 0.000 1.190 72 N HN 0.363 nan 8.380 nan 0.000 0.600 73 R N -0.944 119.577 120.500 0.036 0.000 2.559 73 R HA 0.303 4.643 4.340 0.000 0.000 0.448 73 R C -1.016 175.248 176.300 -0.060 0.000 0.953 73 R CA -0.512 55.604 56.100 0.027 0.000 1.086 73 R CB -0.190 30.026 30.300 -0.140 0.000 1.491 73 R HN 0.544 nan 8.270 nan 0.000 0.597 74 E N 1.261 121.424 120.200 -0.061 0.000 2.319 74 E HA 0.120 4.471 4.350 0.000 0.000 0.268 74 E C 0.815 177.370 176.600 -0.074 0.000 1.050 74 E CA 0.101 56.458 56.400 -0.071 0.000 0.878 74 E CB 1.382 31.012 29.700 -0.117 0.000 1.066 74 E HN 0.283 nan 8.360 nan 0.000 0.406 75 T N -0.333 114.191 114.554 -0.050 0.000 3.044 75 T HA 0.138 4.488 4.350 0.000 0.000 0.250 75 T C -0.069 174.407 174.700 -0.373 0.000 1.081 75 T CA 0.161 62.160 62.100 -0.168 0.000 1.040 75 T CB -0.076 68.702 68.868 -0.150 0.000 0.962 75 T HN 0.390 nan 8.240 nan 0.000 0.506 76 H N -0.493 118.528 119.070 -0.082 0.000 2.667 76 H HA 0.600 5.156 4.556 0.000 0.000 0.353 76 H C -0.221 175.018 175.328 -0.148 0.000 1.072 76 H CA -1.048 54.950 56.048 -0.083 0.000 1.214 76 H CB 0.908 30.643 29.762 -0.045 0.000 1.600 76 H HN 0.178 nan 8.280 nan 0.000 0.527 77 c N 1.848 120.401 118.600 -0.078 0.000 2.640 77 c HA 0.189 4.759 4.570 0.000 0.000 0.330 77 c C 0.480 174.461 174.090 -0.181 0.000 1.416 77 c CA -0.376 55.804 56.329 -0.249 0.000 2.396 77 c CB -0.159 42.221 42.510 -0.217 0.000 2.330 77 c HN 0.751 nan 8.230 nan 0.000 0.704 78 H N 0.295 119.144 119.070 -0.367 0.000 2.479 78 H HA 0.383 4.939 4.556 0.000 0.000 0.335 78 H C -0.158 175.073 175.328 -0.163 0.000 1.142 78 H CA -0.258 55.607 56.048 -0.306 0.000 1.234 78 H CB 0.709 30.159 29.762 -0.521 0.000 1.503 78 H HN 0.613 nan 8.280 nan 0.000 0.510 79 Q N 1.806 121.673 119.800 0.112 0.000 2.259 79 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 79 Q C -0.574 175.570 176.000 0.241 0.000 0.914 79 Q CA -0.867 54.995 55.803 0.098 0.000 0.904 79 Q CB 0.979 29.759 28.738 0.069 0.000 1.213 79 Q HN 0.507 nan 8.270 nan 0.000 0.428 80 H N 2.021 121.257 119.070 0.277 0.000 3.094 80 H HA -0.024 4.532 4.556 0.000 0.000 0.320 80 H C 0.084 175.508 175.328 0.160 0.000 1.000 80 H CA 0.386 56.557 56.048 0.206 0.000 1.413 80 H CB 0.435 30.266 29.762 0.114 0.000 1.405 80 H HN 0.626 nan 8.280 nan 0.000 0.586 81 K N 2.520 123.075 120.400 0.259 0.000 2.494 81 K HA -0.073 4.247 4.320 0.000 0.000 0.273 81 K C -0.729 175.987 176.600 0.193 0.000 0.970 81 K CA 0.181 56.573 56.287 0.175 0.000 0.963 81 K CB 0.329 32.883 32.500 0.090 0.000 0.913 81 K HN 0.486 nan 8.250 nan 0.000 0.502 82 Y N 3.536 123.855 120.300 0.033 0.000 2.331 82 Y HA 0.268 4.818 4.550 0.000 0.000 0.338 82 Y C -0.710 175.181 175.900 -0.015 0.000 0.992 82 Y CA -0.997 57.109 58.100 0.011 0.000 1.121 82 Y CB 1.025 39.492 38.460 0.013 0.000 1.184 82 Y HN 0.566 nan 8.280 nan 0.000 0.469 83 c N 6.010 124.299 118.600 -0.518 0.000 2.694 83 c HA 0.115 4.685 4.570 0.000 0.000 0.517 83 c C 0.121 173.803 174.090 -0.680 0.000 1.184 83 c CA -1.044 55.020 56.329 -0.442 0.000 1.476 83 c CB -1.892 40.429 42.510 -0.316 0.000 1.743 83 c HN 0.713 nan 8.230 nan 0.000 0.612 84 D N 3.643 123.624 120.400 -0.697 0.000 2.554 84 D HA -0.050 4.590 4.640 0.000 0.000 0.251 84 D C -0.589 175.542 176.300 -0.282 0.000 1.213 84 D CA -0.919 52.812 54.000 -0.448 0.000 0.900 84 D CB 0.963 41.803 40.800 0.066 0.000 1.135 84 D HN 0.282 nan 8.370 nan 0.000 0.522 85 P HA -0.158 nan 4.420 nan 0.000 0.218 85 P C 0.876 178.049 177.300 -0.211 0.000 1.149 85 P CA 0.706 63.656 63.100 -0.250 0.000 0.817 85 P CB 0.345 31.930 31.700 -0.192 0.000 0.785 86 N N 0.200 118.839 118.700 -0.101 0.000 2.272 86 N HA -0.087 4.653 4.740 0.000 0.000 0.185 86 N C 1.752 177.227 175.510 -0.058 0.000 1.014 86 N CA 0.995 54.016 53.050 -0.049 0.000 0.870 86 N CB -0.402 38.092 38.487 0.012 0.000 0.975 86 N HN 0.325 nan 8.380 nan 0.000 0.433 87 L N -0.522 120.645 121.223 -0.094 0.000 2.567 87 L HA 0.183 4.523 4.340 0.000 0.000 0.225 87 L C 0.972 177.737 176.870 -0.176 0.000 1.119 87 L CA 0.087 54.886 54.840 -0.068 0.000 0.871 87 L CB -0.011 42.023 42.059 -0.040 0.000 1.036 87 L HN 0.133 nan 8.230 nan 0.000 0.459 88 G N 0.624 109.161 108.800 -0.438 0.000 2.203 88 G HA2 -0.200 3.760 3.960 0.000 0.000 0.231 88 G HA3 -0.200 3.760 3.960 0.000 0.000 0.231 88 G C -0.474 174.062 174.900 -0.606 0.000 1.058 88 G CA -0.320 44.224 45.100 -0.926 0.000 0.781 88 G HN 0.085 nan 8.290 nan 0.000 0.496 89 L N -0.560 120.415 121.223 -0.415 0.000 2.299 89 L HA 1.008 5.348 4.340 0.000 0.000 0.268 89 L C 0.737 177.425 176.870 -0.303 0.000 1.012 89 L CA -1.032 53.627 54.840 -0.301 0.000 0.816 89 L CB 1.449 43.375 42.059 -0.220 0.000 1.355 89 L HN 0.555 nan 8.230 nan 0.000 0.457 90 R N -1.394 118.966 120.500 -0.233 0.000 2.629 90 R HA 0.607 4.947 4.340 0.000 0.000 0.266 90 R C -1.820 174.380 176.300 -0.167 0.000 1.051 90 R CA -0.915 55.061 56.100 -0.206 0.000 0.895 90 R CB 0.952 31.142 30.300 -0.182 0.000 1.246 90 R HN 0.151 nan 8.270 nan 0.000 0.459 91 V N 3.297 123.116 119.914 -0.159 0.000 2.409 91 V HA -0.055 4.065 4.120 0.000 0.000 0.270 91 V C 1.056 177.085 176.094 -0.108 0.000 1.019 91 V CA 0.237 62.456 62.300 -0.134 0.000 1.066 91 V CB 0.792 32.541 31.823 -0.122 0.000 1.021 91 V HN 0.798 nan 8.190 nan 0.000 0.476 92 Q N 3.444 123.185 119.800 -0.099 0.000 2.204 92 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 92 Q C 0.729 176.683 176.000 -0.077 0.000 0.946 92 Q CA 1.189 56.945 55.803 -0.079 0.000 0.859 92 Q CB 0.432 29.130 28.738 -0.066 0.000 0.946 92 Q HN 0.860 nan 8.270 nan 0.000 0.474 93 Q N 0.483 120.227 119.800 -0.093 0.000 2.280 93 Q HA 0.233 4.573 4.340 0.000 0.000 0.259 93 Q C -1.072 174.846 176.000 -0.137 0.000 0.964 93 Q CA -0.365 55.379 55.803 -0.098 0.000 0.844 93 Q CB 1.419 30.106 28.738 -0.086 0.000 1.334 93 Q HN -0.064 nan 8.270 nan 0.000 0.423 94 K N 0.720 121.034 120.400 -0.144 0.000 2.168 94 K HA 0.235 4.555 4.320 0.000 0.000 0.244 94 K C 0.274 176.700 176.600 -0.291 0.000 1.065 94 K CA 0.718 56.879 56.287 -0.210 0.000 0.808 94 K CB 0.212 32.612 32.500 -0.168 0.000 1.080 94 K HN 0.689 nan 8.250 nan 0.000 0.526 95 G N 0.436 108.933 108.800 -0.505 0.000 2.566 95 G HA2 0.365 4.325 3.960 0.000 0.000 0.311 95 G HA3 0.365 4.325 3.960 0.000 0.000 0.311 95 G C -0.282 174.459 174.900 -0.266 0.000 1.322 95 G CA -0.575 44.201 45.100 -0.540 0.000 0.969 95 G HN 0.569 nan 8.290 nan 0.000 0.490 96 T N -1.375 113.157 114.554 -0.037 0.000 2.833 96 T HA 0.363 4.713 4.350 0.000 0.000 0.292 96 T C 1.751 176.589 174.700 0.230 0.000 1.031 96 T CA 0.412 62.559 62.100 0.078 0.000 0.937 96 T CB 0.973 69.860 68.868 0.032 0.000 1.256 96 T HN 0.911 nan 8.240 nan 0.000 0.551 97 S N -0.608 115.190 115.700 0.164 0.000 2.720 97 S HA 0.089 4.560 4.470 0.000 0.000 0.222 97 S C 0.674 175.383 174.600 0.181 0.000 0.958 97 S CA 0.156 58.456 58.200 0.166 0.000 0.943 97 S CB -0.922 62.322 63.200 0.073 0.000 0.779 97 S HN 0.901 nan 8.310 nan 0.000 0.526 98 E N -0.216 120.109 120.200 0.207 0.000 2.835 98 E HA 0.122 4.472 4.350 0.000 0.000 0.183 98 E C -0.427 176.300 176.600 0.212 0.000 0.934 98 E CA -0.286 56.243 56.400 0.216 0.000 1.324 98 E CB 0.202 29.943 29.700 0.069 0.000 1.038 98 E HN 0.460 nan 8.360 nan 0.000 0.481 99 T N -1.648 112.945 114.554 0.066 0.000 3.105 99 T HA 0.335 4.685 4.350 0.000 0.000 0.321 99 T C -1.059 173.205 174.700 -0.727 0.000 1.135 99 T CA -0.850 61.113 62.100 -0.229 0.000 1.053 99 T CB 2.210 71.006 68.868 -0.120 0.000 1.133 99 T HN -0.046 nan 8.240 nan 0.000 0.463 100 D N 1.458 121.174 120.400 -1.140 0.000 2.358 100 D HA 0.418 5.058 4.640 0.000 0.000 0.244 100 D C 0.409 176.462 176.300 -0.410 0.000 1.163 100 D CA 0.279 53.650 54.000 -1.048 0.000 0.945 100 D CB 1.037 41.416 40.800 -0.702 0.000 1.152 100 D HN 0.609 nan 8.370 nan 0.000 0.451 101 T N 1.569 115.965 114.554 -0.263 0.000 2.860 101 T HA 0.264 4.614 4.350 0.000 0.000 0.299 101 T C -0.007 174.607 174.700 -0.143 0.000 1.045 101 T CA -0.270 61.692 62.100 -0.230 0.000 1.071 101 T CB 0.340 69.092 68.868 -0.193 0.000 0.985 101 T HN 0.163 nan 8.240 nan 0.000 0.537 102 I N 1.709 122.203 120.570 -0.126 0.000 2.406 102 I HA 0.323 4.493 4.170 0.000 0.000 0.290 102 I C 0.109 176.175 176.117 -0.085 0.000 0.999 102 I CA -0.499 60.748 61.300 -0.089 0.000 1.124 102 I CB 1.004 38.958 38.000 -0.077 0.000 1.289 102 I HN 0.673 nan 8.210 nan 0.000 0.441 103 c N 4.300 122.856 118.600 -0.073 0.000 2.349 103 c HA 0.916 5.486 4.570 0.000 0.000 0.361 103 c C 0.673 174.724 174.090 -0.066 0.000 1.189 103 c CA -0.164 56.114 56.329 -0.085 0.000 2.155 103 c CB 1.704 44.158 42.510 -0.093 0.000 2.336 103 c HN 0.946 nan 8.230 nan 0.000 0.540 104 T N -1.898 112.609 114.554 -0.078 0.000 2.802 104 T HA 0.435 4.785 4.350 0.000 0.000 0.311 104 T C -0.513 174.139 174.700 -0.080 0.000 1.405 104 T CA -0.608 61.460 62.100 -0.054 0.000 1.016 104 T CB -0.015 68.830 68.868 -0.039 0.000 1.352 104 T HN 0.731 nan 8.240 nan 0.000 0.498 105 c N 1.370 119.943 118.600 -0.044 0.000 2.705 105 c HA 0.493 5.063 4.570 0.000 0.000 0.348 105 c C 1.005 175.016 174.090 -0.131 0.000 1.386 105 c CA -0.397 55.888 56.329 -0.073 0.000 2.361 105 c CB -0.332 42.208 42.510 0.050 0.000 2.486 105 c HN 0.807 nan 8.230 nan 0.000 0.728 106 E N 1.058 121.096 120.200 -0.270 0.000 2.319 106 E HA 0.165 4.515 4.350 0.000 0.000 0.268 106 E C -0.102 176.485 176.600 -0.021 0.000 1.050 106 E CA -0.063 56.166 56.400 -0.286 0.000 0.878 106 E CB 0.829 30.109 29.700 -0.698 0.000 1.066 106 E HN 0.730 nan 8.360 nan 0.000 0.406 107 E N 0.358 120.564 120.200 0.009 0.000 2.493 107 E HA 0.190 4.540 4.350 0.000 0.000 0.255 107 E C 0.565 177.208 176.600 0.072 0.000 0.999 107 E CA 0.469 56.901 56.400 0.052 0.000 0.934 107 E CB -0.031 29.695 29.700 0.043 0.000 0.940 107 E HN 0.676 nan 8.360 nan 0.000 0.473 108 G N 2.642 111.313 108.800 -0.214 0.000 2.184 108 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 108 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 108 G C -0.753 173.386 174.900 -1.268 0.000 0.995 108 G CA -0.217 44.402 45.100 -0.802 0.000 0.651 108 G HN 0.505 nan 8.290 nan 0.000 0.511 109 W N 0.112 120.923 121.300 -0.815 0.000 2.929 109 W HA 0.832 5.492 4.660 0.000 0.000 0.345 109 W C 0.299 176.741 176.519 -0.129 0.000 1.151 109 W CA -0.480 56.597 57.345 -0.447 0.000 1.111 109 W CB 0.904 30.192 29.460 -0.288 0.000 1.449 109 W HN 0.508 nan 8.180 nan 0.000 0.572 110 H N -2.022 117.220 119.070 0.286 0.000 3.016 110 H HA 0.667 5.223 4.556 0.000 0.000 0.362 110 H C -0.763 174.658 175.328 0.156 0.000 1.233 110 H CA -1.542 54.632 56.048 0.211 0.000 1.124 110 H CB 0.067 29.951 29.762 0.205 0.000 1.850 110 H HN 0.402 nan 8.280 nan 0.000 0.549 111 c N 0.935 119.722 118.600 0.311 0.000 2.700 111 c HA 0.283 4.853 4.570 0.000 0.000 0.397 111 c C 1.240 175.487 174.090 0.262 0.000 1.301 111 c CA 0.007 56.463 56.329 0.212 0.000 2.219 111 c CB 0.332 42.918 42.510 0.126 0.000 2.699 111 c HN 0.924 nan 8.230 nan 0.000 0.669 112 T N 0.952 115.609 114.554 0.172 0.000 3.223 112 T HA 0.303 4.653 4.350 0.000 0.000 0.259 112 T C 0.284 175.036 174.700 0.087 0.000 1.015 112 T CA 0.415 62.602 62.100 0.146 0.000 0.908 112 T CB -0.511 68.431 68.868 0.123 0.000 1.054 112 T HN 1.005 nan 8.240 nan 0.000 0.567 113 S N -0.855 114.889 115.700 0.074 0.000 2.653 113 S HA 0.239 4.709 4.470 0.000 0.000 0.264 113 S C 0.405 175.030 174.600 0.042 0.000 1.070 113 S CA -0.741 57.487 58.200 0.047 0.000 0.885 113 S CB 1.163 64.388 63.200 0.041 0.000 1.157 113 S HN 0.003 nan 8.310 nan 0.000 0.479 114 E N 1.516 121.734 120.200 0.031 0.000 2.019 114 E HA 0.047 4.397 4.350 0.000 0.000 0.208 114 E C 0.942 177.561 176.600 0.031 0.000 1.030 114 E CA 1.854 58.270 56.400 0.027 0.000 0.856 114 E CB -0.770 28.943 29.700 0.022 0.000 0.781 114 E HN 1.086 nan 8.360 nan 0.000 0.471 115 A N 0.151 122.989 122.820 0.029 0.000 2.491 115 A HA 0.084 4.404 4.320 0.000 0.000 0.261 115 A C 0.339 177.944 177.584 0.035 0.000 1.101 115 A CA 0.189 52.243 52.037 0.028 0.000 0.772 115 A CB 0.015 19.030 19.000 0.026 0.000 1.043 115 A HN 0.549 nan 8.150 nan 0.000 0.501 116 c N 4.143 122.763 118.600 0.033 0.000 3.727 116 c HA 0.078 4.648 4.570 0.000 0.000 0.567 116 c C 1.565 175.672 174.090 0.028 0.000 1.054 116 c CA -0.084 56.268 56.329 0.038 0.000 1.087 116 c CB -2.684 39.843 42.510 0.029 0.000 1.365 116 c HN 1.014 nan 8.230 nan 0.000 0.635 117 E N 1.013 121.234 120.200 0.035 0.000 2.017 117 E HA -0.082 4.268 4.350 0.000 0.000 0.193 117 E C 1.077 177.693 176.600 0.027 0.000 0.997 117 E CA 1.331 57.749 56.400 0.030 0.000 0.804 117 E CB 0.158 29.879 29.700 0.035 0.000 0.757 117 E HN 0.761 nan 8.360 nan 0.000 0.448 118 S N -0.981 114.746 115.700 0.045 0.000 2.599 118 S HA 0.587 5.057 4.470 0.000 0.000 0.294 118 S C -0.561 174.088 174.600 0.081 0.000 1.094 118 S CA -1.173 57.057 58.200 0.050 0.000 0.931 118 S CB 1.980 65.217 63.200 0.062 0.000 1.093 118 S HN 0.170 nan 8.310 nan 0.000 0.488 119 c N 1.235 119.897 118.600 0.103 0.000 2.667 119 c HA 0.929 5.499 4.570 0.000 0.000 0.323 119 c C -0.190 174.084 174.090 0.306 0.000 1.214 119 c CA -0.499 55.934 56.329 0.173 0.000 1.721 119 c CB 1.217 43.824 42.510 0.162 0.000 2.275 119 c HN 0.808 nan 8.230 nan 0.000 0.491 120 V N 1.783 121.712 119.914 0.025 0.000 3.001 120 V HA 0.499 4.619 4.120 0.000 0.000 0.314 120 V C -0.649 175.014 176.094 -0.720 0.000 1.099 120 V CA -0.682 61.485 62.300 -0.222 0.000 0.989 120 V CB 1.689 33.387 31.823 -0.209 0.000 1.040 120 V HN 0.659 nan 8.190 nan 0.000 0.434 121 L N 1.854 122.447 121.223 -1.050 0.000 2.416 121 L HA 0.285 4.625 4.340 0.000 0.000 0.272 121 L C 0.691 177.270 176.870 -0.485 0.000 1.161 121 L CA 0.307 54.417 54.840 -1.217 0.000 0.845 121 L CB -0.557 40.881 42.059 -1.034 0.000 1.119 121 L HN 0.555 nan 8.230 nan 0.000 0.464 122 H N 3.584 122.401 119.070 -0.422 0.000 3.286 122 H HA -0.016 4.540 4.556 0.000 0.000 0.245 122 H C 0.211 175.482 175.328 -0.095 0.000 0.932 122 H CA -0.496 55.475 56.048 -0.129 0.000 1.407 122 H CB 0.001 29.719 29.762 -0.075 0.000 1.540 122 H HN 0.481 nan 8.280 nan 0.000 0.516 123 R N 2.379 122.921 120.500 0.070 0.000 2.480 123 R HA 0.053 4.393 4.340 0.000 0.000 0.303 123 R C -0.138 176.160 176.300 -0.003 0.000 0.985 123 R CA -0.057 56.050 56.100 0.012 0.000 1.051 123 R CB 0.348 30.660 30.300 0.019 0.000 0.935 123 R HN 0.430 nan 8.270 nan 0.000 0.410 124 S N 2.497 118.189 115.700 -0.013 0.000 2.786 124 S HA 0.788 5.258 4.470 0.000 0.000 0.307 124 S C 0.051 174.642 174.600 -0.016 0.000 1.121 124 S CA -0.485 57.706 58.200 -0.014 0.000 0.975 124 S CB 1.327 64.520 63.200 -0.010 0.000 1.220 124 S HN 0.917 nan 8.310 nan 0.000 0.550 133 Q N 2.334 122.113 119.800 -0.036 0.000 2.304 133 Q HA 0.288 4.628 4.340 0.000 0.000 0.260 133 Q C 0.401 176.365 176.000 -0.060 0.000 0.965 133 Q CA -0.217 55.561 55.803 -0.042 0.000 0.898 133 Q CB 0.355 29.068 28.738 -0.040 0.000 1.196 133 Q HN 0.515 nan 8.270 nan 0.000 0.402 134 I N 0.676 121.207 120.570 -0.064 0.000 3.080 134 I HA 0.523 4.693 4.170 0.000 0.000 0.213 134 I C -0.251 175.780 176.117 -0.144 0.000 1.298 134 I CA -0.301 60.939 61.300 -0.099 0.000 0.726 134 I CB 0.454 38.410 38.000 -0.074 0.000 1.751 134 I HN 0.622 nan 8.210 nan 0.000 0.957 135 A N 0.092 122.766 122.820 -0.243 0.000 2.387 135 A HA 0.818 5.138 4.320 0.000 0.000 0.298 135 A C -0.240 177.267 177.584 -0.128 0.000 1.165 135 A CA 0.088 51.961 52.037 -0.274 0.000 0.814 135 A CB 1.177 19.844 19.000 -0.555 0.000 1.357 135 A HN 0.989 nan 8.150 nan 0.000 0.443 136 T N -4.038 110.524 114.554 0.014 0.000 2.654 136 T HA 0.551 4.901 4.350 0.000 0.000 0.289 136 T C 1.293 176.129 174.700 0.227 0.000 1.062 136 T CA 0.297 62.471 62.100 0.124 0.000 1.041 136 T CB 0.749 69.655 68.868 0.064 0.000 1.417 136 T HN 1.587 nan 8.240 nan 0.000 0.510 137 G N -0.156 108.747 108.800 0.172 0.000 2.550 137 G HA2 -0.169 3.791 3.960 0.000 0.000 0.222 137 G HA3 -0.169 3.791 3.960 0.000 0.000 0.222 137 G C 1.251 176.262 174.900 0.186 0.000 1.113 137 G CA 2.078 47.276 45.100 0.164 0.000 0.748 137 G HN 1.549 nan 8.290 nan 0.000 0.585 138 V N -3.541 116.462 119.914 0.147 0.000 3.497 138 V HA 0.440 4.560 4.120 0.000 0.000 0.272 138 V C 0.965 177.101 176.094 0.070 0.000 1.474 138 V CA 0.546 62.922 62.300 0.127 0.000 1.025 138 V CB 0.262 32.128 31.823 0.071 0.000 0.820 138 V HN 0.263 nan 8.190 nan 0.000 0.437 139 S N 1.339 117.070 115.700 0.051 0.000 2.592 139 S HA 0.412 4.882 4.470 0.000 0.000 0.271 139 S C -0.409 174.123 174.600 -0.113 0.000 1.326 139 S CA 0.009 58.187 58.200 -0.037 0.000 1.024 139 S CB 1.113 64.295 63.200 -0.031 0.000 0.921 139 S HN 0.735 nan 8.310 nan 0.000 0.527 140 D N 0.811 121.079 120.400 -0.220 0.000 2.340 140 D HA 0.542 5.182 4.640 0.000 0.000 0.243 140 D C -0.074 176.110 176.300 -0.193 0.000 0.988 140 D CA -0.375 53.443 54.000 -0.303 0.000 0.959 140 D CB 1.612 42.169 40.800 -0.405 0.000 1.226 140 D HN 0.609 nan 8.370 nan 0.000 0.509 141 T N -0.277 114.170 114.554 -0.177 0.000 2.874 141 T HA 0.515 4.865 4.350 0.000 0.000 0.281 141 T C -0.118 174.526 174.700 -0.093 0.000 0.994 141 T CA -0.717 61.298 62.100 -0.142 0.000 1.015 141 T CB 0.917 69.699 68.868 -0.144 0.000 1.028 141 T HN 0.342 nan 8.240 nan 0.000 0.523 142 I N 0.728 121.255 120.570 -0.073 0.000 2.500 142 I HA 0.450 4.620 4.170 0.000 0.000 0.286 142 I C -0.362 175.730 176.117 -0.041 0.000 1.063 142 I CA -0.710 60.558 61.300 -0.053 0.000 1.062 142 I CB 0.644 38.615 38.000 -0.048 0.000 1.223 142 I HN 0.981 nan 8.210 nan 0.000 0.435 143 c N 4.883 123.463 118.600 -0.034 0.000 2.644 143 c HA 0.915 5.485 4.570 0.000 0.000 0.330 143 c C -0.120 173.956 174.090 -0.022 0.000 1.606 143 c CA -0.007 56.306 56.329 -0.026 0.000 2.115 143 c CB 0.416 42.912 42.510 -0.022 0.000 1.990 143 c HN 0.913 nan 8.230 nan 0.000 0.581 144 E N -1.240 118.949 120.200 -0.018 0.000 2.365 144 E HA 0.396 4.746 4.350 0.000 0.000 0.280 144 E C -3.109 173.483 176.600 -0.013 0.000 1.188 144 E CA -0.966 55.425 56.400 -0.015 0.000 0.931 144 E CB -1.277 28.413 29.700 -0.016 0.000 1.201 144 E HN 0.444 nan 8.360 nan 0.000 0.423 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 145 P CB 0.000 31.695 31.700 -0.008 0.000 0.726