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 2oi9_1_B DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGPQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HRSDSAVYFc AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.031 176.000 0.052 0.000 1.003 1 Q CA 0.000 55.875 55.803 0.119 0.000 1.022 1 Q CB 0.000 28.982 28.738 0.406 0.000 1.108 2 S N -0.137 115.606 115.700 0.072 0.000 2.537 2 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 2 S C -0.885 173.773 174.600 0.096 0.000 1.142 2 S CA -0.121 58.119 58.200 0.068 0.000 0.870 2 S CB 1.699 64.948 63.200 0.081 0.000 1.112 2 S HN 0.904 nan 8.310 nan 0.000 0.466 3 V N -0.636 119.326 119.914 0.080 0.000 2.735 3 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 3 V C -0.495 175.659 176.094 0.100 0.000 1.061 3 V CA -0.532 61.833 62.300 0.108 0.000 0.913 3 V CB 1.458 33.323 31.823 0.069 0.000 1.005 3 V HN 0.957 nan 8.190 nan 0.000 0.428 4 T N 3.776 118.397 114.554 0.111 0.000 2.812 4 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 4 T C -0.609 174.162 174.700 0.119 0.000 0.990 4 T CA -0.300 61.861 62.100 0.101 0.000 0.960 4 T CB 1.355 70.273 68.868 0.084 0.000 0.948 4 T HN 0.844 nan 8.240 nan 0.000 0.438 5 Q N 3.847 123.715 119.800 0.114 0.000 2.431 5 Q HA 0.233 4.573 4.340 -0.000 0.000 0.249 5 Q C -1.469 174.590 176.000 0.098 0.000 1.025 5 Q CA -2.081 53.801 55.803 0.132 0.000 0.835 5 Q CB 1.551 30.373 28.738 0.140 0.000 1.207 5 Q HN 0.420 nan 8.270 nan 0.000 0.490 6 P HA -0.130 nan 4.420 nan 0.000 0.218 6 P C -0.402 176.923 177.300 0.041 0.000 1.149 6 P CA 1.018 64.153 63.100 0.058 0.000 0.817 6 P CB 0.392 32.123 31.700 0.051 0.000 0.785 7 D N -0.031 120.393 120.400 0.039 0.000 2.317 7 D HA 0.304 4.944 4.640 -0.000 0.000 0.234 7 D C 0.916 177.233 176.300 0.028 0.000 1.112 7 D CA -0.199 53.814 54.000 0.021 0.000 0.840 7 D CB 1.771 42.571 40.800 0.000 0.000 1.078 7 D HN 0.008 nan 8.370 nan 0.000 0.486 8 A N 3.751 126.584 122.820 0.021 0.000 2.021 8 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 8 A C 0.932 178.520 177.584 0.007 0.000 1.163 8 A CA 0.771 52.819 52.037 0.017 0.000 0.676 8 A CB 0.309 19.320 19.000 0.019 0.000 0.818 8 A HN 0.424 nan 8.150 nan 0.000 0.453 9 R N -1.373 119.130 120.500 0.005 0.000 2.604 9 R HA 0.587 4.926 4.340 -0.000 0.000 0.281 9 R C -2.006 174.290 176.300 -0.007 0.000 1.020 9 R CA -0.398 55.703 56.100 0.002 0.000 0.899 9 R CB 2.624 32.927 30.300 0.005 0.000 1.205 9 R HN 0.030 nan 8.270 nan 0.000 0.450 10 V N 1.698 121.605 119.914 -0.012 0.000 2.709 10 V HA 0.493 4.613 4.120 -0.000 0.000 0.308 10 V C -0.571 175.512 176.094 -0.019 0.000 1.062 10 V CA -0.650 61.633 62.300 -0.027 0.000 0.901 10 V CB 2.488 34.278 31.823 -0.055 0.000 1.003 10 V HN 0.773 nan 8.190 nan 0.000 0.425 11 T N 4.180 118.722 114.554 -0.021 0.000 2.824 11 T HA 0.744 5.094 4.350 -0.000 0.000 0.282 11 T C -0.533 174.151 174.700 -0.025 0.000 0.993 11 T CA -0.507 61.584 62.100 -0.014 0.000 0.967 11 T CB 1.598 70.462 68.868 -0.007 0.000 0.960 11 T HN 0.787 nan 8.240 nan 0.000 0.441 12 V N 0.131 120.030 119.914 -0.025 0.000 3.078 12 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 12 V C -0.152 175.925 176.094 -0.028 0.000 1.138 12 V CA -1.110 61.168 62.300 -0.036 0.000 1.007 12 V CB 2.008 33.798 31.823 -0.056 0.000 1.045 12 V HN 0.760 nan 8.190 nan 0.000 0.432 13 S N 1.265 116.944 115.700 -0.035 0.000 2.580 13 S HA 0.283 4.753 4.470 -0.000 0.000 0.274 13 S C 0.062 174.636 174.600 -0.045 0.000 1.329 13 S CA -0.285 57.896 58.200 -0.032 0.000 1.036 13 S CB 0.772 63.952 63.200 -0.033 0.000 0.919 13 S HN 1.017 nan 8.310 nan 0.000 0.515 14 E N 0.735 120.913 120.200 -0.035 0.000 2.558 14 E HA 0.196 4.546 4.350 -0.000 0.000 0.255 14 E C 1.165 177.711 176.600 -0.090 0.000 0.968 14 E CA 0.784 57.152 56.400 -0.054 0.000 0.939 14 E CB -0.236 29.452 29.700 -0.020 0.000 0.921 14 E HN 0.933 nan 8.360 nan 0.000 0.477 15 G N 2.318 111.026 108.800 -0.154 0.000 2.175 15 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 15 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 15 G C 0.243 175.065 174.900 -0.131 0.000 0.982 15 G CA 0.099 45.100 45.100 -0.164 0.000 0.641 15 G HN 0.884 nan 8.290 nan 0.000 0.527 16 A N 0.151 122.903 122.820 -0.114 0.000 2.271 16 A HA 0.840 5.160 4.320 -0.000 0.000 0.288 16 A C 0.943 178.456 177.584 -0.119 0.000 1.094 16 A CA 0.861 52.838 52.037 -0.098 0.000 0.828 16 A CB 0.604 19.556 19.000 -0.079 0.000 1.091 16 A HN 1.874 nan 8.150 nan 0.000 0.493 17 S N -0.436 115.199 115.700 -0.108 0.000 2.632 17 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 17 S C -0.511 174.013 174.600 -0.127 0.000 1.260 17 S CA -0.473 57.653 58.200 -0.123 0.000 1.010 17 S CB 0.927 64.065 63.200 -0.104 0.000 0.965 17 S HN 1.103 nan 8.310 nan 0.000 0.534 18 L N 0.979 122.112 121.223 -0.150 0.000 2.362 18 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 18 L C -0.958 175.808 176.870 -0.174 0.000 1.002 18 L CA -0.182 54.560 54.840 -0.163 0.000 0.818 18 L CB 1.891 43.839 42.059 -0.185 0.000 1.298 18 L HN 0.810 nan 8.230 nan 0.000 0.420 19 Q N 5.219 124.910 119.800 -0.182 0.000 2.294 19 Q HA 0.467 4.806 4.340 -0.000 0.000 0.264 19 Q C -1.889 173.971 176.000 -0.235 0.000 0.992 19 Q CA -0.323 55.363 55.803 -0.195 0.000 0.747 19 Q CB 1.938 30.585 28.738 -0.152 0.000 1.262 19 Q HN 0.695 nan 8.270 nan 0.000 0.452 20 L N 2.980 124.021 121.223 -0.304 0.000 2.307 20 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 20 L C 0.257 177.058 176.870 -0.115 0.000 1.023 20 L CA -0.734 53.949 54.840 -0.262 0.000 0.810 20 L CB 1.619 43.402 42.059 -0.460 0.000 1.231 20 L HN 0.292 nan 8.230 nan 0.000 0.423 21 R N 1.554 122.040 120.500 -0.023 0.000 2.404 21 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 21 R C -0.970 175.583 176.300 0.420 0.000 1.025 21 R CA -0.425 55.685 56.100 0.016 0.000 0.991 21 R CB 1.855 32.059 30.300 -0.161 0.000 1.053 21 R HN 0.591 nan 8.270 nan 0.000 0.479 22 c N 2.469 121.430 118.600 0.603 0.000 2.782 22 c HA 0.466 5.036 4.570 -0.000 0.000 0.328 22 c C -1.445 172.875 174.090 0.383 0.000 1.145 22 c CA -0.710 55.884 56.329 0.442 0.000 1.358 22 c CB 1.199 43.954 42.510 0.409 0.000 1.841 22 c HN 0.801 nan 8.230 nan 0.000 0.477 23 K N 3.898 124.449 120.400 0.252 0.000 2.427 23 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 23 K C -1.600 175.103 176.600 0.171 0.000 0.931 23 K CA -0.400 55.984 56.287 0.162 0.000 0.793 23 K CB 2.271 34.819 32.500 0.081 0.000 1.211 23 K HN 0.756 nan 8.250 nan 0.000 0.426 24 Y N -1.485 118.875 120.300 0.099 0.000 2.509 24 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 24 Y C -0.508 175.451 175.900 0.098 0.000 1.038 24 Y CA -1.099 57.056 58.100 0.093 0.000 1.089 24 Y CB 1.760 40.281 38.460 0.103 0.000 1.241 24 Y HN 0.434 nan 8.280 nan 0.000 0.468 25 S N 2.636 118.464 115.700 0.213 0.000 2.745 25 S HA 0.506 4.976 4.470 -0.000 0.000 0.283 25 S C -1.911 172.897 174.600 0.347 0.000 1.170 25 S CA -0.551 57.749 58.200 0.167 0.000 1.119 25 S CB 0.440 63.689 63.200 0.082 0.000 1.035 25 S HN 0.765 nan 8.310 nan 0.000 0.483 26 Y N 1.953 122.394 120.300 0.236 0.000 2.301 26 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 26 Y C 0.810 176.792 175.900 0.137 0.000 1.103 26 Y CA -1.150 57.057 58.100 0.179 0.000 1.182 26 Y CB 1.484 40.051 38.460 0.177 0.000 1.139 26 Y HN 0.594 nan 8.280 nan 0.000 0.443 27 S N 2.939 118.540 115.700 -0.164 0.000 2.374 27 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 27 S C 1.244 175.645 174.600 -0.331 0.000 1.037 27 S CA 1.459 59.542 58.200 -0.196 0.000 1.024 27 S CB -0.246 62.861 63.200 -0.155 0.000 0.861 27 S HN 0.756 nan 8.310 nan 0.000 0.456 28 A N 0.960 123.327 122.820 -0.755 0.000 2.256 28 A HA 0.414 4.734 4.320 -0.000 0.000 0.276 28 A C 0.694 178.051 177.584 -0.378 0.000 1.259 28 A CA -0.050 51.622 52.037 -0.608 0.000 0.813 28 A CB -0.437 18.138 19.000 -0.708 0.000 1.200 28 A HN 0.238 nan 8.150 nan 0.000 0.506 29 T N 1.752 116.164 114.554 -0.236 0.000 2.799 29 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 29 T C -2.426 172.058 174.700 -0.360 0.000 0.947 29 T CA -1.317 60.614 62.100 -0.282 0.000 1.141 29 T CB 0.014 68.670 68.868 -0.354 0.000 0.891 29 T HN 0.396 nan 8.240 nan 0.000 0.533 30 P HA 0.216 nan 4.420 nan 0.000 0.286 30 P C -1.398 175.548 177.300 -0.591 0.000 1.321 30 P CA -0.343 62.531 63.100 -0.376 0.000 0.790 30 P CB -0.152 31.222 31.700 -0.542 0.000 0.897 31 Y N 3.502 123.720 120.300 -0.136 0.000 2.434 31 Y HA 0.378 4.928 4.550 -0.000 0.000 0.341 31 Y C 0.729 176.534 175.900 -0.158 0.000 0.965 31 Y CA -0.823 57.202 58.100 -0.124 0.000 1.205 31 Y CB 0.989 39.453 38.460 0.008 0.000 1.121 31 Y HN 0.130 nan 8.280 nan 0.000 0.507 32 L N 4.393 125.416 121.223 -0.333 0.000 2.325 32 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 32 L C -0.989 175.606 176.870 -0.458 0.000 1.023 32 L CA -0.723 53.874 54.840 -0.403 0.000 0.811 32 L CB 1.248 42.768 42.059 -0.898 0.000 1.249 32 L HN 0.446 nan 8.230 nan 0.000 0.431 33 F N -0.188 119.814 119.950 0.086 0.000 2.588 33 F HA 0.435 4.962 4.527 -0.000 0.000 0.310 33 F C -0.920 175.052 175.800 0.287 0.000 1.082 33 F CA -0.716 57.446 58.000 0.269 0.000 0.929 33 F CB 1.611 40.782 39.000 0.285 0.000 1.254 33 F HN 0.288 nan 8.300 nan 0.000 0.455 34 W N 1.940 123.542 121.300 0.504 0.000 2.532 34 W HA 0.634 5.294 4.660 0.000 0.000 0.321 34 W C -1.361 175.302 176.519 0.239 0.000 1.037 34 W CA -0.521 57.038 57.345 0.357 0.000 1.220 34 W CB 1.430 30.974 29.460 0.139 0.000 1.361 34 W HN 0.303 nan 8.180 nan 0.000 0.468 35 Y N 1.954 122.547 120.300 0.489 0.000 2.509 35 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 35 Y C -0.266 175.752 175.900 0.197 0.000 1.038 35 Y CA -1.244 57.050 58.100 0.324 0.000 1.089 35 Y CB 1.835 40.504 38.460 0.348 0.000 1.241 35 Y HN 0.091 nan 8.280 nan 0.000 0.468 36 V N 2.929 122.898 119.914 0.091 0.000 2.715 36 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 36 V C -1.330 174.629 176.094 -0.225 0.000 1.054 36 V CA -0.471 61.608 62.300 -0.368 0.000 0.928 36 V CB 1.856 33.258 31.823 -0.702 0.000 1.007 36 V HN 0.862 nan 8.190 nan 0.000 0.437 37 Q N 4.351 123.933 119.800 -0.364 0.000 2.290 37 Q HA 0.463 4.803 4.340 -0.000 0.000 0.269 37 Q C -2.045 173.761 176.000 -0.323 0.000 1.016 37 Q CA -0.563 55.135 55.803 -0.174 0.000 0.754 37 Q CB 1.746 30.537 28.738 0.089 0.000 1.247 37 Q HN 0.781 nan 8.270 nan 0.000 0.451 38 Y N 2.748 123.046 120.300 -0.004 0.000 2.374 38 Y HA 0.440 4.990 4.550 -0.000 0.000 0.322 38 Y C -1.876 174.033 175.900 0.016 0.000 1.275 38 Y CA -2.271 55.831 58.100 0.003 0.000 1.307 38 Y CB 0.374 38.839 38.460 0.010 0.000 1.282 38 Y HN 0.582 nan 8.280 nan 0.000 0.509 39 P HA 0.059 nan 4.420 nan 0.000 0.264 39 P C -0.467 176.886 177.300 0.088 0.000 1.183 39 P CA 0.345 63.507 63.100 0.104 0.000 0.763 39 P CB 0.377 32.133 31.700 0.093 0.000 0.807 40 R N -0.839 119.695 120.500 0.057 0.000 3.770 40 R HA -0.210 4.130 4.340 -0.000 0.000 0.305 40 R C 0.004 176.330 176.300 0.044 0.000 1.184 40 R CA 1.217 57.341 56.100 0.040 0.000 0.823 40 R CB -2.294 28.026 30.300 0.034 0.000 1.285 40 R HN 0.622 nan 8.270 nan 0.000 0.499 41 Q N -1.968 117.866 119.800 0.058 0.000 2.605 41 Q HA 0.676 5.016 4.340 -0.000 0.000 0.296 41 Q C 0.349 176.370 176.000 0.035 0.000 1.056 41 Q CA -0.616 55.225 55.803 0.062 0.000 0.778 41 Q CB 2.065 30.875 28.738 0.120 0.000 1.497 41 Q HN 0.205 nan 8.270 nan 0.000 0.443 42 G N 0.593 109.411 108.800 0.030 0.000 2.502 42 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 42 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 42 G C -2.589 172.325 174.900 0.023 0.000 1.190 42 G CA -1.214 43.880 45.100 -0.010 0.000 0.933 42 G HN 0.258 nan 8.290 nan 0.000 0.503 43 P HA 0.157 nan 4.420 nan 0.000 0.268 43 P C -0.677 176.808 177.300 0.310 0.000 1.204 43 P CA 0.235 63.394 63.100 0.099 0.000 0.768 43 P CB 0.652 32.279 31.700 -0.121 0.000 0.842 44 Q N 1.421 121.425 119.800 0.339 0.000 2.337 44 Q HA 0.440 4.780 4.340 -0.000 0.000 0.266 44 Q C -0.668 175.361 176.000 0.049 0.000 1.023 44 Q CA -1.211 54.732 55.803 0.233 0.000 0.829 44 Q CB 1.913 30.753 28.738 0.170 0.000 1.306 44 Q HN 0.317 nan 8.270 nan 0.000 0.449 45 L N 2.554 123.654 121.223 -0.204 0.000 2.490 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.274 45 L C -0.204 176.545 176.870 -0.201 0.000 1.201 45 L CA 0.506 55.007 54.840 -0.565 0.000 0.869 45 L CB 0.376 42.217 42.059 -0.363 0.000 1.123 45 L HN 0.723 nan 8.230 nan 0.000 0.484 46 L N 5.210 126.337 121.223 -0.160 0.000 2.349 46 L HA 0.404 4.744 4.340 -0.000 0.000 0.200 46 L C -0.166 176.731 176.870 0.046 0.000 1.064 46 L CA 0.832 55.657 54.840 -0.026 0.000 0.821 46 L CB -0.288 41.727 42.059 -0.074 0.000 1.027 46 L HN 0.728 nan 8.230 nan 0.000 0.476 47 L N -3.641 117.632 121.223 0.083 0.000 3.079 47 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 47 L C -1.066 175.894 176.870 0.151 0.000 1.026 47 L CA -1.317 53.593 54.840 0.117 0.000 0.963 47 L CB 1.225 43.381 42.059 0.162 0.000 1.526 47 L HN 0.080 nan 8.230 nan 0.000 0.397 48 K N -0.657 119.760 120.400 0.028 0.000 2.533 48 K HA 0.740 5.060 4.320 -0.000 0.000 0.272 48 K C -2.109 174.357 176.600 -0.223 0.000 0.985 48 K CA -0.852 55.276 56.287 -0.265 0.000 0.876 48 K CB 2.555 34.582 32.500 -0.789 0.000 1.452 48 K HN 0.761 nan 8.250 nan 0.000 0.439 49 Y N 1.440 121.382 120.300 -0.597 0.000 2.373 49 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 49 Y C -1.006 174.653 175.900 -0.401 0.000 0.979 49 Y CA -0.485 57.316 58.100 -0.498 0.000 1.080 49 Y CB 1.255 39.363 38.460 -0.586 0.000 1.190 49 Y HN 0.693 nan 8.280 nan 0.000 0.446 50 Y N 2.164 121.817 120.300 -1.078 0.000 2.576 50 Y HA 0.373 4.923 4.550 -0.000 0.000 0.282 50 Y C 0.670 175.972 175.900 -0.996 0.000 1.139 50 Y CA 0.357 58.035 58.100 -0.704 0.000 1.265 50 Y CB 0.187 38.446 38.460 -0.334 0.000 1.376 50 Y HN 0.574 nan 8.280 nan 0.000 0.511 51 S N -2.082 113.069 115.700 -0.916 0.000 2.643 51 S HA 0.602 5.072 4.470 -0.000 0.000 0.266 51 S C 0.021 174.481 174.600 -0.234 0.000 1.130 51 S CA -0.361 57.529 58.200 -0.517 0.000 0.817 51 S CB 1.521 64.616 63.200 -0.174 0.000 1.107 51 S HN 1.072 nan 8.310 nan 0.000 0.471 52 G N 1.234 110.049 108.800 0.025 0.000 2.503 52 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.235 52 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.235 52 G C -0.677 174.350 174.900 0.212 0.000 1.179 52 G CA 0.250 45.406 45.100 0.093 0.000 0.944 52 G HN 1.280 nan 8.290 nan 0.000 0.580 53 D N 2.701 123.206 120.400 0.176 0.000 2.520 53 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 53 D C -0.063 176.429 176.300 0.320 0.000 1.160 53 D CA -0.610 53.508 54.000 0.197 0.000 0.877 53 D CB 1.225 42.108 40.800 0.137 0.000 1.150 53 D HN 0.158 nan 8.370 nan 0.000 0.494 54 P HA -0.051 nan 4.420 nan 0.000 0.229 54 P C 0.134 177.550 177.300 0.193 0.000 1.160 54 P CA 0.143 63.368 63.100 0.208 0.000 0.777 54 P CB 0.407 32.205 31.700 0.164 0.000 0.814 55 V N 2.746 122.766 119.914 0.177 0.000 2.364 55 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 55 V C 0.495 176.692 176.094 0.172 0.000 1.036 55 V CA -0.750 61.640 62.300 0.151 0.000 0.880 55 V CB 1.408 33.288 31.823 0.094 0.000 0.991 55 V HN -0.065 nan 8.190 nan 0.000 0.460 56 V N 2.979 123.012 119.914 0.198 0.000 2.555 56 V HA 0.663 4.783 4.120 -0.000 0.000 0.302 56 V C -0.427 175.742 176.094 0.125 0.000 1.038 56 V CA -0.768 61.640 62.300 0.180 0.000 0.887 56 V CB 1.901 33.877 31.823 0.255 0.000 0.991 56 V HN 0.687 nan 8.190 nan 0.000 0.434 57 Q N 2.571 122.427 119.800 0.093 0.000 2.259 57 Q HA 0.735 5.074 4.340 -0.000 0.000 0.246 57 Q C 0.287 176.341 176.000 0.090 0.000 0.920 57 Q CA 0.384 56.234 55.803 0.079 0.000 0.895 57 Q CB 1.894 30.667 28.738 0.058 0.000 1.220 57 Q HN 1.176 nan 8.270 nan 0.000 0.439 58 G N -0.154 108.712 108.800 0.111 0.000 3.176 58 G HA2 0.521 4.481 3.960 -0.000 0.000 0.272 58 G HA3 0.521 4.481 3.960 -0.000 0.000 0.272 58 G C -0.870 174.119 174.900 0.148 0.000 1.349 58 G CA -0.572 44.605 45.100 0.129 0.000 0.953 58 G HN 0.381 nan 8.290 nan 0.000 0.559 59 V N 0.803 120.817 119.914 0.166 0.000 2.963 59 V HA 0.144 4.264 4.120 -0.000 0.000 0.306 59 V C 1.158 177.425 176.094 0.288 0.000 1.077 59 V CA 0.667 63.075 62.300 0.180 0.000 1.124 59 V CB 1.091 33.002 31.823 0.147 0.000 0.987 59 V HN 0.979 nan 8.190 nan 0.000 0.487 60 N N 2.479 121.301 118.700 0.203 0.000 2.714 60 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 60 N C 0.801 176.332 175.510 0.035 0.000 1.014 60 N CA 1.677 54.833 53.050 0.177 0.000 0.735 60 N CB -1.115 37.540 38.487 0.280 0.000 0.924 60 N HN 1.497 nan 8.380 nan 0.000 0.540 61 G N -2.373 106.421 108.800 -0.010 0.000 2.179 61 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 61 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 61 G C 0.153 174.897 174.900 -0.260 0.000 0.977 61 G CA 0.292 45.301 45.100 -0.152 0.000 0.641 61 G HN 0.418 nan 8.290 nan 0.000 0.533 62 F N 1.468 121.418 119.950 -0.001 0.000 2.375 62 F HA 0.606 5.133 4.527 -0.000 0.000 0.333 62 F C 0.822 176.593 175.800 -0.049 0.000 1.104 62 F CA 0.035 58.007 58.000 -0.046 0.000 1.149 62 F CB 1.158 40.137 39.000 -0.035 0.000 1.190 62 F HN 0.448 nan 8.300 nan 0.000 0.533 63 E N 1.075 121.339 120.200 0.106 0.000 2.433 63 E HA 0.889 5.239 4.350 -0.000 0.000 0.278 63 E C -1.877 174.693 176.600 -0.050 0.000 0.976 63 E CA -1.439 54.985 56.400 0.041 0.000 0.793 63 E CB 2.147 31.859 29.700 0.020 0.000 1.311 63 E HN 0.644 nan 8.360 nan 0.000 0.460 64 A N 0.880 123.663 122.820 -0.062 0.000 2.556 64 A HA 0.638 4.958 4.320 -0.000 0.000 0.294 64 A C -1.437 176.126 177.584 -0.035 0.000 1.091 64 A CA -0.716 51.189 52.037 -0.220 0.000 0.704 64 A CB 2.074 20.682 19.000 -0.654 0.000 1.300 64 A HN 0.658 nan 8.150 nan 0.000 0.406 65 E N 0.816 121.004 120.200 -0.020 0.000 2.218 65 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 65 E C -1.753 174.999 176.600 0.253 0.000 0.879 65 E CA -0.480 55.991 56.400 0.119 0.000 0.762 65 E CB 1.132 30.860 29.700 0.047 0.000 1.166 65 E HN 0.540 nan 8.360 nan 0.000 0.415 66 F N 3.460 123.471 119.950 0.102 0.000 2.412 66 F HA 0.373 4.900 4.527 -0.000 0.000 0.348 66 F C -0.399 175.346 175.800 -0.091 0.000 1.102 66 F CA -0.109 57.858 58.000 -0.054 0.000 1.196 66 F CB 1.495 39.996 39.000 -0.830 0.000 1.144 66 F HN 0.250 nan 8.300 nan 0.000 0.541 67 S N 6.074 121.268 115.700 -0.844 0.000 2.746 67 S HA 0.216 4.686 4.470 -0.000 0.000 0.273 67 S C 0.605 174.675 174.600 -0.884 0.000 1.172 67 S CA -0.779 57.006 58.200 -0.692 0.000 1.116 67 S CB 0.938 63.930 63.200 -0.347 0.000 1.057 67 S HN 0.937 nan 8.310 nan 0.000 0.483 68 K N 3.095 122.946 120.400 -0.915 0.000 2.057 68 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 68 K C 2.054 178.522 176.600 -0.220 0.000 1.049 68 K CA 2.430 58.455 56.287 -0.437 0.000 0.931 68 K CB -0.307 32.158 32.500 -0.058 0.000 0.714 68 K HN 0.684 nan 8.250 nan 0.000 0.440 69 S N 0.509 116.095 115.700 -0.191 0.000 2.359 69 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 69 S C 1.477 175.989 174.600 -0.146 0.000 1.035 69 S CA 1.717 59.840 58.200 -0.127 0.000 1.018 69 S CB -0.638 62.504 63.200 -0.096 0.000 0.876 69 S HN 0.413 nan 8.310 nan 0.000 0.448 70 N N 0.886 119.475 118.700 -0.185 0.000 2.398 70 N HA 0.274 5.014 4.740 -0.000 0.000 0.188 70 N C -0.248 175.120 175.510 -0.236 0.000 1.122 70 N CA 0.463 53.409 53.050 -0.172 0.000 0.866 70 N CB 0.075 38.474 38.487 -0.147 0.000 0.970 70 N HN 0.253 nan 8.380 nan 0.000 0.462 71 S N -0.095 115.405 115.700 -0.334 0.000 3.559 71 S HA -0.169 4.301 4.470 -0.000 0.000 0.369 71 S C -0.103 174.250 174.600 -0.412 0.000 0.987 71 S CA 0.703 58.512 58.200 -0.652 0.000 1.187 71 S CB -1.706 60.986 63.200 -0.846 0.000 0.914 71 S HN 0.604 nan 8.310 nan 0.000 0.480 72 S N 0.039 115.661 115.700 -0.130 0.000 2.600 72 S HA 0.879 5.349 4.470 -0.000 0.000 0.300 72 S C -0.934 173.797 174.600 0.218 0.000 1.087 72 S CA -0.855 57.345 58.200 0.001 0.000 0.965 72 S CB 2.024 65.022 63.200 -0.336 0.000 1.089 72 S HN 0.390 nan 8.310 nan 0.000 0.496 73 F N 1.700 121.740 119.950 0.150 0.000 2.971 73 F HA 0.377 4.904 4.527 -0.000 0.000 0.373 73 F C -0.643 175.492 175.800 0.559 0.000 1.288 73 F CA -0.672 57.509 58.000 0.302 0.000 1.204 73 F CB 0.282 39.498 39.000 0.359 0.000 1.852 73 F HN 0.839 nan 8.300 nan 0.000 0.624 74 H N 3.190 122.378 119.070 0.197 0.000 2.683 74 H HA 0.401 4.957 4.556 -0.000 0.000 0.339 74 H C -0.498 174.700 175.328 -0.216 0.000 1.081 74 H CA -0.766 55.325 56.048 0.072 0.000 1.432 74 H CB 1.853 31.629 29.762 0.023 0.000 1.462 74 H HN 0.443 nan 8.280 nan 0.000 0.557 75 L N 3.253 124.258 121.223 -0.363 0.000 2.343 75 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 75 L C -0.493 176.148 176.870 -0.382 0.000 1.056 75 L CA -0.226 54.176 54.840 -0.730 0.000 0.804 75 L CB 0.839 41.879 42.059 -1.697 0.000 1.203 75 L HN 0.622 nan 8.230 nan 0.000 0.440 76 R N 3.313 123.681 120.500 -0.221 0.000 2.668 76 R HA 0.518 4.858 4.340 -0.000 0.000 0.272 76 R C -1.591 174.643 176.300 -0.110 0.000 1.019 76 R CA -1.061 54.955 56.100 -0.140 0.000 0.894 76 R CB 2.302 32.538 30.300 -0.108 0.000 1.228 76 R HN 0.592 nan 8.270 nan 0.000 0.460 77 K N 0.523 120.804 120.400 -0.198 0.000 2.525 77 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 77 K C -0.154 176.306 176.600 -0.234 0.000 0.934 77 K CA -0.263 55.827 56.287 -0.329 0.000 0.802 77 K CB 1.940 34.057 32.500 -0.639 0.000 1.295 77 K HN 0.653 nan 8.250 nan 0.000 0.433 78 A N 1.965 124.664 122.820 -0.201 0.000 1.930 78 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 78 A C 0.692 178.180 177.584 -0.160 0.000 1.176 78 A CA 1.257 53.205 52.037 -0.150 0.000 0.632 78 A CB 0.012 18.944 19.000 -0.115 0.000 0.819 78 A HN 0.433 nan 8.150 nan 0.000 0.445 79 S N 0.209 115.790 115.700 -0.198 0.000 2.524 79 S HA 0.459 4.929 4.470 -0.000 0.000 0.227 79 S C -0.448 173.963 174.600 -0.314 0.000 1.304 79 S CA -0.287 57.777 58.200 -0.227 0.000 1.185 79 S CB 0.263 63.340 63.200 -0.205 0.000 1.104 79 S HN 0.899 nan 8.310 nan 0.000 0.475 80 V N 3.061 122.817 119.914 -0.263 0.000 2.811 80 V HA 0.590 4.709 4.120 -0.000 0.000 0.302 80 V C -0.162 175.762 176.094 -0.284 0.000 1.063 80 V CA -0.036 62.132 62.300 -0.220 0.000 1.088 80 V CB 0.260 32.011 31.823 -0.121 0.000 0.982 80 V HN 0.838 nan 8.190 nan 0.000 0.485 81 H N 2.231 121.293 119.070 -0.013 0.000 2.595 81 H HA 0.561 5.117 4.556 -0.000 0.000 0.346 81 H C 1.086 176.442 175.328 0.046 0.000 1.181 81 H CA -0.581 55.474 56.048 0.012 0.000 1.242 81 H CB 1.485 31.255 29.762 0.014 0.000 1.652 81 H HN 0.604 nan 8.280 nan 0.000 0.548 82 R N 0.101 120.715 120.500 0.190 0.000 2.117 82 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 82 R C 1.901 178.295 176.300 0.157 0.000 1.143 82 R CA 1.698 57.877 56.100 0.133 0.000 0.968 82 R CB -0.197 30.163 30.300 0.098 0.000 0.863 82 R HN 0.623 nan 8.270 nan 0.000 0.444 83 S N 0.544 116.343 115.700 0.165 0.000 2.547 83 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 83 S C 0.935 175.716 174.600 0.301 0.000 0.980 83 S CA 0.991 59.286 58.200 0.159 0.000 0.941 83 S CB 0.033 63.273 63.200 0.065 0.000 0.763 83 S HN 0.185 nan 8.310 nan 0.000 0.532 84 D N 1.646 122.242 120.400 0.326 0.000 2.340 84 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 84 D C -0.142 176.413 176.300 0.426 0.000 1.039 84 D CA 0.197 54.465 54.000 0.447 0.000 0.866 84 D CB 0.088 41.108 40.800 0.367 0.000 0.913 84 D HN 0.332 nan 8.370 nan 0.000 0.523 85 S N 0.838 116.722 115.700 0.307 0.000 2.509 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.287 85 S C 0.371 175.109 174.600 0.231 0.000 1.248 85 S CA -0.192 58.152 58.200 0.239 0.000 1.089 85 S CB 0.794 64.095 63.200 0.170 0.000 0.900 85 S HN 0.356 nan 8.310 nan 0.000 0.496 86 A N 3.380 126.295 122.820 0.159 0.000 2.428 86 A HA 0.640 4.960 4.320 -0.000 0.000 0.304 86 A C -1.525 176.011 177.584 -0.079 0.000 1.085 86 A CA -0.739 51.240 52.037 -0.096 0.000 0.605 86 A CB 0.613 19.220 19.000 -0.654 0.000 1.393 86 A HN 0.512 nan 8.150 nan 0.000 0.541 87 V N 0.756 120.515 119.914 -0.257 0.000 2.398 87 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 87 V C -1.390 174.452 176.094 -0.420 0.000 1.026 87 V CA -0.256 61.905 62.300 -0.232 0.000 0.868 87 V CB 0.859 32.552 31.823 -0.217 0.000 0.982 87 V HN 0.641 nan 8.190 nan 0.000 0.443 88 Y N 4.302 124.439 120.300 -0.271 0.000 2.331 88 Y HA 0.670 5.220 4.550 -0.000 0.000 0.338 88 Y C -0.360 175.508 175.900 -0.054 0.000 0.992 88 Y CA -0.858 57.226 58.100 -0.027 0.000 1.121 88 Y CB 1.454 39.955 38.460 0.067 0.000 1.184 88 Y HN 0.500 nan 8.280 nan 0.000 0.469 89 F N 1.868 122.091 119.950 0.456 0.000 2.482 89 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 89 F C -0.051 175.804 175.800 0.093 0.000 1.115 89 F CA -0.922 57.255 58.000 0.295 0.000 0.955 89 F CB 1.180 40.361 39.000 0.300 0.000 1.136 89 F HN 0.424 nan 8.300 nan 0.000 0.452 90 c N 3.276 121.762 118.600 -0.190 0.000 2.401 90 c HA 0.930 5.500 4.570 -0.000 0.000 0.365 90 c C -0.043 173.964 174.090 -0.138 0.000 1.250 90 c CA -0.089 55.848 56.329 -0.654 0.000 2.131 90 c CB -0.603 41.393 42.510 -0.857 0.000 2.445 90 c HN 0.937 nan 8.230 nan 0.000 0.550 91 A N 4.013 126.766 122.820 -0.112 0.000 2.556 91 A HA 0.803 5.123 4.320 -0.000 0.000 0.294 91 A C -1.269 176.295 177.584 -0.033 0.000 1.091 91 A CA -0.455 51.461 52.037 -0.201 0.000 0.704 91 A CB 1.567 20.198 19.000 -0.616 0.000 1.300 91 A HN 1.447 nan 8.150 nan 0.000 0.406 92 V N 0.699 120.529 119.914 -0.140 0.000 2.709 92 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 92 V C 0.389 176.399 176.094 -0.140 0.000 1.062 92 V CA 0.054 62.296 62.300 -0.096 0.000 0.901 92 V CB 1.919 33.595 31.823 -0.244 0.000 1.003 92 V HN 1.353 nan 8.190 nan 0.000 0.425 100 F N 2.118 122.090 119.950 0.036 0.000 2.629 100 F HA 0.311 4.838 4.527 -0.000 0.000 0.377 100 F C 1.490 177.288 175.800 -0.003 0.000 1.101 100 F CA 1.640 59.658 58.000 0.029 0.000 1.301 100 F CB 0.821 39.837 39.000 0.028 0.000 1.062 100 F HN 1.860 nan 8.300 nan 0.000 0.583 101 A N 3.337 125.808 122.820 -0.582 0.000 2.799 101 A HA -0.302 4.018 4.320 -0.000 0.000 0.274 101 A C 1.334 178.819 177.584 -0.165 0.000 1.393 101 A CA 1.213 53.035 52.037 -0.359 0.000 0.909 101 A CB -2.099 16.789 19.000 -0.187 0.000 1.012 101 A HN 1.755 nan 8.150 nan 0.000 0.653 102 S N -3.885 111.734 115.700 -0.135 0.000 3.382 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.293 102 S C 0.632 175.168 174.600 -0.107 0.000 1.262 102 S CA 1.124 59.258 58.200 -0.110 0.000 0.969 102 S CB -2.012 61.112 63.200 -0.126 0.000 1.136 102 S HN 2.500 nan 8.310 nan 0.000 0.635 103 A N 0.797 123.575 122.820 -0.070 0.000 2.477 103 A HA 0.522 4.842 4.320 -0.000 0.000 0.246 103 A C 0.458 177.947 177.584 -0.158 0.000 1.078 103 A CA 0.065 52.053 52.037 -0.082 0.000 0.770 103 A CB 0.220 19.211 19.000 -0.015 0.000 1.011 103 A HN 0.513 nan 8.150 nan 0.000 0.494 104 L N 2.096 123.161 121.223 -0.264 0.000 2.349 104 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 104 L C 0.415 177.035 176.870 -0.417 0.000 1.115 104 L CA -0.047 54.502 54.840 -0.486 0.000 0.820 104 L CB 1.036 42.564 42.059 -0.886 0.000 1.135 104 L HN 0.676 nan 8.230 nan 0.000 0.445 105 T N 3.303 117.619 114.554 -0.397 0.000 2.749 105 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 105 T C -0.351 174.151 174.700 -0.330 0.000 0.970 105 T CA -0.238 61.719 62.100 -0.238 0.000 0.980 105 T CB 0.248 69.028 68.868 -0.147 0.000 0.924 105 T HN 0.089 nan 8.240 nan 0.000 0.456 106 F N 1.417 121.303 119.950 -0.107 0.000 2.377 106 F HA 0.598 5.125 4.527 -0.000 0.000 0.328 106 F C 1.352 177.165 175.800 0.022 0.000 1.094 106 F CA -0.480 57.475 58.000 -0.075 0.000 1.093 106 F CB 0.871 39.758 39.000 -0.189 0.000 1.214 106 F HN 0.625 nan 8.300 nan 0.000 0.518 107 G N -0.099 108.878 108.800 0.294 0.000 2.621 107 G HA2 0.299 4.259 3.960 -0.000 0.000 0.271 107 G HA3 0.299 4.259 3.960 -0.000 0.000 0.271 107 G C 0.636 175.736 174.900 0.333 0.000 1.236 107 G CA -0.059 45.182 45.100 0.234 0.000 0.958 107 G HN 0.714 nan 8.290 nan 0.000 0.512 108 S N -1.472 114.363 115.700 0.226 0.000 2.522 108 S HA 0.395 4.865 4.470 -0.000 0.000 0.227 108 S C 1.236 175.954 174.600 0.196 0.000 0.986 108 S CA 0.682 59.011 58.200 0.216 0.000 0.929 108 S CB -0.504 62.771 63.200 0.125 0.000 0.769 108 S HN 2.382 nan 8.310 nan 0.000 0.529 109 G N -0.353 108.484 108.800 0.062 0.000 2.675 109 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 109 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 109 G C -0.721 174.072 174.900 -0.178 0.000 1.215 109 G CA -0.571 44.280 45.100 -0.415 0.000 0.777 109 G HN 0.491 nan 8.290 nan 0.000 0.638 110 T N 1.532 115.991 114.554 -0.159 0.000 2.890 110 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 110 T C 0.203 174.899 174.700 -0.008 0.000 0.993 110 T CA -0.608 61.481 62.100 -0.018 0.000 0.979 110 T CB 1.618 70.530 68.868 0.074 0.000 0.967 110 T HN 0.737 nan 8.240 nan 0.000 0.441 111 K N 3.121 123.514 120.400 -0.012 0.000 2.297 111 K HA 0.492 4.812 4.320 -0.000 0.000 0.286 111 K C -0.794 175.837 176.600 0.051 0.000 1.053 111 K CA -0.399 55.901 56.287 0.021 0.000 0.940 111 K CB 0.476 32.981 32.500 0.009 0.000 1.019 111 K HN 0.322 nan 8.250 nan 0.000 0.475 112 V N 6.701 126.680 119.914 0.107 0.000 2.417 112 V HA 0.404 4.523 4.120 -0.000 0.000 0.291 112 V C -0.196 175.949 176.094 0.086 0.000 1.024 112 V CA -0.760 61.587 62.300 0.077 0.000 0.861 112 V CB 1.392 33.253 31.823 0.064 0.000 0.985 112 V HN 0.691 nan 8.190 nan 0.000 0.436 113 I N 5.037 125.636 120.570 0.048 0.000 2.389 113 I HA 0.456 4.625 4.170 -0.000 0.000 0.288 113 I C -0.566 175.573 176.117 0.037 0.000 0.999 113 I CA -0.777 60.553 61.300 0.049 0.000 1.129 113 I CB 2.051 40.071 38.000 0.034 0.000 1.288 113 I HN 0.393 nan 8.210 nan 0.000 0.444 114 V N 7.992 127.937 119.914 0.051 0.000 2.334 114 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 114 V C -0.048 176.065 176.094 0.032 0.000 1.016 114 V CA -0.325 61.996 62.300 0.035 0.000 0.832 114 V CB 1.059 32.911 31.823 0.048 0.000 0.999 114 V HN 0.579 nan 8.190 nan 0.000 0.439 115 L N 0.000 121.232 121.223 0.016 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.849 54.840 0.014 0.000 0.813 115 L CB 0.000 42.063 42.059 0.006 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502