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 2e7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGPQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HRSDSAVYFc AVSXXXXXHQ DATA SEQUENCE GRYLTFGSGT KVIVLPY 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 0.000 176.084 176.000 0.141 0.000 1.003 1 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 1 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 2 S N -0.137 115.666 115.700 0.172 0.000 2.382 2 S HA -0.055 4.415 4.470 0.000 0.000 0.228 2 S C 0.745 175.473 174.600 0.214 0.000 1.027 2 S CA 1.372 59.707 58.200 0.225 0.000 0.991 2 S CB 0.090 63.441 63.200 0.252 0.000 0.823 2 S HN 0.452 nan 8.310 nan 0.000 0.469 3 V N -1.111 118.902 119.914 0.165 0.000 2.789 3 V HA 0.708 4.828 4.120 0.000 0.000 0.311 3 V C -0.746 175.434 176.094 0.142 0.000 1.073 3 V CA -0.726 61.670 62.300 0.161 0.000 0.921 3 V CB 1.846 33.736 31.823 0.112 0.000 1.009 3 V HN -0.081 nan 8.190 nan 0.000 0.426 4 T N 4.008 118.649 114.554 0.146 0.000 2.841 4 T HA 0.496 4.846 4.350 0.000 0.000 0.285 4 T C -0.662 174.126 174.700 0.146 0.000 0.991 4 T CA -0.370 61.809 62.100 0.132 0.000 0.966 4 T CB 1.418 70.354 68.868 0.113 0.000 0.962 4 T HN 0.837 nan 8.240 nan 0.000 0.438 5 Q N 3.637 123.519 119.800 0.138 0.000 2.425 5 Q HA 0.242 4.583 4.340 0.000 0.000 0.254 5 Q C -1.604 174.465 176.000 0.116 0.000 1.032 5 Q CA -2.094 53.800 55.803 0.151 0.000 0.798 5 Q CB 1.643 30.476 28.738 0.158 0.000 1.210 5 Q HN 0.410 nan 8.270 nan 0.000 0.491 6 P HA -0.087 nan 4.420 nan 0.000 0.230 6 P C -0.507 176.826 177.300 0.054 0.000 1.158 6 P CA 0.870 64.013 63.100 0.073 0.000 0.769 6 P CB 0.506 32.244 31.700 0.064 0.000 0.807 7 D N -0.628 119.805 120.400 0.056 0.000 2.492 7 D HA 0.361 5.001 4.640 0.000 0.000 0.248 7 D C 0.716 177.040 176.300 0.041 0.000 1.101 7 D CA -0.564 53.458 54.000 0.037 0.000 0.840 7 D CB 2.138 42.949 40.800 0.018 0.000 1.209 7 D HN -0.140 nan 8.370 nan 0.000 0.524 8 A N 3.231 126.070 122.820 0.032 0.000 1.975 8 A HA 0.041 4.361 4.320 0.000 0.000 0.215 8 A C 0.827 178.423 177.584 0.020 0.000 1.170 8 A CA 0.876 52.930 52.037 0.029 0.000 0.656 8 A CB 0.284 19.302 19.000 0.029 0.000 0.821 8 A HN 0.431 nan 8.150 nan 0.000 0.449 9 R N -1.083 119.428 120.500 0.017 0.000 2.651 9 R HA 0.537 4.877 4.340 0.000 0.000 0.278 9 R C -1.712 174.591 176.300 0.006 0.000 1.010 9 R CA -0.460 55.648 56.100 0.014 0.000 0.896 9 R CB 2.462 32.770 30.300 0.014 0.000 1.211 9 R HN 0.189 nan 8.270 nan 0.000 0.456 10 V N -1.649 118.266 119.914 0.002 0.000 2.841 10 V HA 0.683 4.803 4.120 0.000 0.000 0.310 10 V C -0.605 175.481 176.094 -0.012 0.000 1.090 10 V CA -0.685 61.607 62.300 -0.014 0.000 0.930 10 V CB 2.165 33.967 31.823 -0.035 0.000 1.014 10 V HN 0.712 nan 8.190 nan 0.000 0.425 11 T N 3.870 118.413 114.554 -0.018 0.000 2.824 11 T HA 0.804 5.154 4.350 0.000 0.000 0.282 11 T C -0.340 174.342 174.700 -0.030 0.000 0.993 11 T CA -0.455 61.635 62.100 -0.017 0.000 0.967 11 T CB 1.480 70.342 68.868 -0.011 0.000 0.960 11 T HN 1.458 nan 8.240 nan 0.000 0.441 12 V N 0.177 120.069 119.914 -0.037 0.000 3.049 12 V HA 0.784 4.904 4.120 0.000 0.000 0.309 12 V C -0.145 175.909 176.094 -0.066 0.000 1.148 12 V CA -1.125 61.143 62.300 -0.053 0.000 0.990 12 V CB 1.995 33.777 31.823 -0.067 0.000 1.039 12 V HN 0.766 nan 8.190 nan 0.000 0.430 13 S N 1.211 116.867 115.700 -0.073 0.000 2.580 13 S HA 0.303 4.773 4.470 0.000 0.000 0.274 13 S C 0.042 174.534 174.600 -0.180 0.000 1.329 13 S CA -0.323 57.814 58.200 -0.104 0.000 1.036 13 S CB 0.815 63.981 63.200 -0.058 0.000 0.919 13 S HN 0.968 nan 8.310 nan 0.000 0.515 14 E N 0.451 120.462 120.200 -0.316 0.000 2.529 14 E HA 0.226 4.576 4.350 0.000 0.000 0.259 14 E C 1.237 177.577 176.600 -0.433 0.000 0.966 14 E CA 0.876 56.996 56.400 -0.466 0.000 0.937 14 E CB -0.108 29.128 29.700 -0.773 0.000 0.923 14 E HN 0.923 nan 8.360 nan 0.000 0.468 15 G N 2.364 110.971 108.800 -0.323 0.000 2.199 15 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 15 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 15 G C 0.349 175.175 174.900 -0.125 0.000 0.982 15 G CA 0.172 45.150 45.100 -0.205 0.000 0.632 15 G HN 0.863 nan 8.290 nan 0.000 0.529 16 A N -0.008 122.740 122.820 -0.121 0.000 2.280 16 A HA 0.777 5.097 4.320 0.000 0.000 0.268 16 A C 0.825 178.346 177.584 -0.105 0.000 1.111 16 A CA 0.861 52.846 52.037 -0.087 0.000 0.814 16 A CB 0.498 19.455 19.000 -0.071 0.000 1.093 16 A HN 1.002 nan 8.150 nan 0.000 0.498 17 S N -0.651 114.996 115.700 -0.090 0.000 2.525 17 S HA 0.467 4.937 4.470 0.000 0.000 0.278 17 S C -0.590 173.945 174.600 -0.107 0.000 1.234 17 S CA -0.272 57.867 58.200 -0.100 0.000 1.058 17 S CB 0.783 63.934 63.200 -0.082 0.000 0.983 17 S HN 0.573 nan 8.310 nan 0.000 0.495 18 L N 3.699 124.845 121.223 -0.129 0.000 2.296 18 L HA 0.491 4.832 4.340 0.000 0.000 0.286 18 L C -0.380 176.400 176.870 -0.150 0.000 1.023 18 L CA -0.087 54.670 54.840 -0.138 0.000 0.812 18 L CB 1.438 43.406 42.059 -0.153 0.000 1.223 18 L HN 0.701 nan 8.230 nan 0.000 0.421 19 Q N 5.214 124.924 119.800 -0.150 0.000 2.333 19 Q HA 0.560 4.901 4.340 0.000 0.000 0.268 19 Q C -1.912 173.966 176.000 -0.202 0.000 1.007 19 Q CA -0.562 55.137 55.803 -0.173 0.000 0.810 19 Q CB 1.321 29.971 28.738 -0.147 0.000 1.264 19 Q HN 0.745 nan 8.270 nan 0.000 0.452 20 L N 4.504 125.569 121.223 -0.264 0.000 2.287 20 L HA 0.565 4.905 4.340 0.000 0.000 0.287 20 L C -0.108 176.731 176.870 -0.051 0.000 1.022 20 L CA -0.713 54.004 54.840 -0.204 0.000 0.814 20 L CB 1.469 43.310 42.059 -0.363 0.000 1.217 20 L HN 0.587 nan 8.230 nan 0.000 0.420 21 R N 1.882 122.371 120.500 -0.018 0.000 2.390 21 R HA 0.423 4.763 4.340 0.000 0.000 0.291 21 R C -0.734 175.814 176.300 0.413 0.000 1.070 21 R CA -0.275 55.816 56.100 -0.016 0.000 1.014 21 R CB 1.517 31.676 30.300 -0.234 0.000 1.007 21 R HN 0.562 nan 8.270 nan 0.000 0.466 22 c N 3.084 122.106 118.600 0.702 0.000 2.609 22 c HA 0.514 5.085 4.570 0.000 0.000 0.313 22 c C -1.121 173.220 174.090 0.418 0.000 1.175 22 c CA -0.666 55.965 56.329 0.504 0.000 1.434 22 c CB 1.015 43.805 42.510 0.466 0.000 2.005 22 c HN 0.801 nan 8.230 nan 0.000 0.471 23 K N 3.444 124.013 120.400 0.282 0.000 2.422 23 K HA 0.570 4.890 4.320 0.000 0.000 0.251 23 K C -1.748 174.981 176.600 0.215 0.000 0.933 23 K CA -0.426 55.978 56.287 0.195 0.000 0.798 23 K CB 2.262 34.832 32.500 0.116 0.000 1.238 23 K HN 0.751 nan 8.250 nan 0.000 0.428 24 Y N -1.523 118.840 120.300 0.105 0.000 2.446 24 Y HA 0.390 4.941 4.550 0.000 0.000 0.345 24 Y C 0.472 176.436 175.900 0.108 0.000 0.984 24 Y CA -0.897 57.268 58.100 0.109 0.000 1.058 24 Y CB 1.791 40.317 38.460 0.111 0.000 1.220 24 Y HN 0.540 nan 8.280 nan 0.000 0.455 25 S N 1.584 117.408 115.700 0.207 0.000 2.539 25 S HA 0.110 4.580 4.470 0.000 0.000 0.221 25 S C -0.109 174.632 174.600 0.235 0.000 0.987 25 S CA -0.327 57.947 58.200 0.123 0.000 0.929 25 S CB -0.577 62.670 63.200 0.080 0.000 0.832 25 S HN 0.661 nan 8.310 nan 0.000 0.492 26 Y N 4.392 124.844 120.300 0.253 0.000 2.846 26 Y HA 0.024 4.574 4.550 0.000 0.000 0.352 26 Y C 1.649 177.649 175.900 0.167 0.000 1.298 26 Y CA 0.252 58.458 58.100 0.178 0.000 1.634 26 Y CB 0.335 38.872 38.460 0.129 0.000 1.214 26 Y HN 0.431 nan 8.280 nan 0.000 0.529 27 S N 4.244 119.800 115.700 -0.240 0.000 2.395 27 S HA 0.053 4.523 4.470 0.000 0.000 0.225 27 S C 1.329 175.806 174.600 -0.206 0.000 1.027 27 S CA 0.164 58.268 58.200 -0.160 0.000 0.965 27 S CB -0.466 62.637 63.200 -0.162 0.000 0.812 27 S HN 0.771 nan 8.310 nan 0.000 0.482 28 A N 1.896 124.404 122.820 -0.520 0.000 2.262 28 A HA 0.477 4.797 4.320 0.000 0.000 0.275 28 A C 0.563 178.149 177.584 0.004 0.000 1.402 28 A CA 0.007 51.877 52.037 -0.279 0.000 0.817 28 A CB -0.920 17.873 19.000 -0.346 0.000 1.271 28 A HN 0.361 nan 8.150 nan 0.000 0.520 29 T N 2.909 117.480 114.554 0.029 0.000 2.769 29 T HA 0.397 4.747 4.350 0.000 0.000 0.293 29 T C -2.414 172.098 174.700 -0.313 0.000 0.931 29 T CA -0.276 61.730 62.100 -0.156 0.000 1.139 29 T CB 0.033 68.743 68.868 -0.264 0.000 0.881 29 T HN 0.428 nan 8.240 nan 0.000 0.532 30 P HA 0.233 nan 4.420 nan 0.000 0.286 30 P C -1.227 175.579 177.300 -0.824 0.000 1.321 30 P CA -0.472 62.288 63.100 -0.567 0.000 0.790 30 P CB 0.083 31.387 31.700 -0.660 0.000 0.897 31 Y N 3.478 123.528 120.300 -0.416 0.000 2.385 31 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 31 Y C 0.658 176.259 175.900 -0.499 0.000 0.965 31 Y CA -0.640 57.225 58.100 -0.393 0.000 1.180 31 Y CB 1.043 39.358 38.460 -0.242 0.000 1.139 31 Y HN 0.158 nan 8.280 nan 0.000 0.502 32 L N 4.438 125.235 121.223 -0.710 0.000 2.342 32 L HA 0.689 5.030 4.340 0.000 0.000 0.271 32 L C -1.127 175.219 176.870 -0.874 0.000 1.008 32 L CA -0.757 53.628 54.840 -0.758 0.000 0.818 32 L CB 1.534 42.901 42.059 -1.153 0.000 1.296 32 L HN 0.423 nan 8.230 nan 0.000 0.427 33 F N -0.462 119.482 119.950 -0.009 0.000 2.619 33 F HA 0.438 4.965 4.527 0.000 0.000 0.308 33 F C -1.064 174.886 175.800 0.250 0.000 1.097 33 F CA -0.788 57.341 58.000 0.215 0.000 0.953 33 F CB 1.408 40.534 39.000 0.210 0.000 1.287 33 F HN 0.263 nan 8.300 nan 0.000 0.446 34 W N 1.727 123.314 121.300 0.478 0.000 2.529 34 W HA 0.660 5.321 4.660 0.000 0.000 0.321 34 W C -1.350 175.297 176.519 0.213 0.000 1.047 34 W CA -0.564 56.995 57.345 0.356 0.000 1.216 34 W CB 1.462 31.021 29.460 0.165 0.000 1.357 34 W HN 0.320 nan 8.180 nan 0.000 0.489 35 Y N 1.941 122.554 120.300 0.521 0.000 2.485 35 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 35 Y C -0.369 175.651 175.900 0.201 0.000 0.998 35 Y CA -1.214 57.091 58.100 0.341 0.000 1.059 35 Y CB 1.984 40.668 38.460 0.373 0.000 1.234 35 Y HN 0.081 nan 8.280 nan 0.000 0.461 36 V N 4.096 124.052 119.914 0.070 0.000 2.417 36 V HA 0.462 4.583 4.120 0.000 0.000 0.291 36 V C -1.129 174.751 176.094 -0.356 0.000 1.024 36 V CA -0.395 61.644 62.300 -0.435 0.000 0.861 36 V CB 1.588 32.987 31.823 -0.706 0.000 0.985 36 V HN 0.862 nan 8.190 nan 0.000 0.436 37 Q N 5.175 124.744 119.800 -0.386 0.000 2.357 37 Q HA 0.443 4.784 4.340 0.000 0.000 0.266 37 Q C -1.779 174.021 176.000 -0.333 0.000 1.021 37 Q CA -0.622 55.050 55.803 -0.217 0.000 0.784 37 Q CB 1.372 30.157 28.738 0.080 0.000 1.243 37 Q HN 0.799 nan 8.270 nan 0.000 0.465 38 Y N 3.658 123.941 120.300 -0.027 0.000 2.304 38 Y HA 0.290 4.840 4.550 0.000 0.000 0.327 38 Y C -1.829 174.072 175.900 0.001 0.000 1.209 38 Y CA -2.250 55.840 58.100 -0.017 0.000 1.299 38 Y CB 0.140 38.597 38.460 -0.004 0.000 1.249 38 Y HN 0.589 nan 8.280 nan 0.000 0.519 39 P HA -0.070 nan 4.420 nan 0.000 0.263 39 P C -0.111 177.238 177.300 0.081 0.000 1.168 39 P CA 0.619 63.776 63.100 0.096 0.000 0.759 39 P CB 0.367 32.118 31.700 0.085 0.000 0.782 40 R N -0.851 119.680 120.500 0.052 0.000 3.953 40 R HA -0.208 4.133 4.340 0.000 0.000 0.340 40 R C 0.107 176.431 176.300 0.040 0.000 1.195 40 R CA 1.207 57.329 56.100 0.037 0.000 0.929 40 R CB -2.387 27.932 30.300 0.032 0.000 1.402 40 R HN 0.629 nan 8.270 nan 0.000 0.540 41 Q N -1.645 118.188 119.800 0.055 0.000 2.445 41 Q HA 0.672 5.012 4.340 0.000 0.000 0.281 41 Q C 0.437 176.451 176.000 0.024 0.000 1.101 41 Q CA -0.508 55.329 55.803 0.057 0.000 0.833 41 Q CB 1.923 30.733 28.738 0.118 0.000 1.416 41 Q HN 0.258 nan 8.270 nan 0.000 0.451 42 G N 1.408 110.219 108.800 0.018 0.000 2.476 42 G HA2 0.398 4.358 3.960 0.000 0.000 0.269 42 G HA3 0.398 4.358 3.960 0.000 0.000 0.269 42 G C -2.403 172.498 174.900 0.002 0.000 1.195 42 G CA -0.876 44.213 45.100 -0.018 0.000 0.843 42 G HN 0.336 nan 8.290 nan 0.000 0.545 43 P HA 0.083 nan 4.420 nan 0.000 0.267 43 P C -0.681 176.752 177.300 0.222 0.000 1.205 43 P CA 0.267 63.389 63.100 0.037 0.000 0.765 43 P CB 0.920 32.517 31.700 -0.170 0.000 0.828 44 Q N 1.315 121.260 119.800 0.242 0.000 2.309 44 Q HA 0.447 4.788 4.340 0.000 0.000 0.264 44 Q C -0.506 175.559 176.000 0.108 0.000 1.008 44 Q CA -1.147 54.778 55.803 0.204 0.000 0.853 44 Q CB 1.787 30.604 28.738 0.130 0.000 1.314 44 Q HN 0.336 nan 8.270 nan 0.000 0.448 45 L N 2.704 123.875 121.223 -0.086 0.000 2.455 45 L HA -0.003 4.337 4.340 0.000 0.000 0.272 45 L C -0.318 176.460 176.870 -0.154 0.000 1.174 45 L CA 0.459 55.032 54.840 -0.445 0.000 0.869 45 L CB 0.351 42.221 42.059 -0.315 0.000 1.130 45 L HN 0.736 nan 8.230 nan 0.000 0.474 46 L N 5.166 126.313 121.223 -0.126 0.000 2.296 46 L HA 0.392 4.732 4.340 0.000 0.000 0.193 46 L C -0.090 176.816 176.870 0.060 0.000 1.123 46 L CA 1.038 55.878 54.840 -0.000 0.000 0.805 46 L CB -0.252 41.789 42.059 -0.030 0.000 1.004 46 L HN 0.690 nan 8.230 nan 0.000 0.478 47 L N -3.007 118.289 121.223 0.122 0.000 2.630 47 L HA 0.615 4.955 4.340 0.000 0.000 0.258 47 L C -0.987 176.017 176.870 0.225 0.000 1.072 47 L CA -1.075 53.858 54.840 0.154 0.000 0.885 47 L CB 1.383 43.546 42.059 0.173 0.000 1.502 47 L HN 0.158 nan 8.230 nan 0.000 0.406 48 K N -0.651 119.821 120.400 0.120 0.000 2.536 48 K HA 0.683 5.003 4.320 0.000 0.000 0.269 48 K C -2.063 174.465 176.600 -0.120 0.000 0.965 48 K CA -0.812 55.413 56.287 -0.103 0.000 0.860 48 K CB 2.453 34.709 32.500 -0.408 0.000 1.423 48 K HN 0.709 nan 8.250 nan 0.000 0.438 49 Y N 1.850 121.842 120.300 -0.513 0.000 2.338 49 Y HA 0.342 4.892 4.550 0.000 0.000 0.333 49 Y C -0.900 174.760 175.900 -0.400 0.000 0.968 49 Y CA -0.517 57.318 58.100 -0.441 0.000 1.123 49 Y CB 1.072 39.249 38.460 -0.472 0.000 1.165 49 Y HN 0.685 nan 8.280 nan 0.000 0.452 50 Y N 2.268 121.953 120.300 -1.025 0.000 2.447 50 Y HA 0.360 4.910 4.550 0.000 0.000 0.286 50 Y C 0.794 175.965 175.900 -1.214 0.000 1.153 50 Y CA 0.306 57.929 58.100 -0.796 0.000 1.241 50 Y CB -0.112 38.168 38.460 -0.301 0.000 1.284 50 Y HN 0.558 nan 8.280 nan 0.000 0.520 51 S N -2.029 113.142 115.700 -0.880 0.000 2.636 51 S HA 0.661 5.132 4.470 0.000 0.000 0.266 51 S C 0.018 174.497 174.600 -0.201 0.000 1.147 51 S CA -0.338 57.533 58.200 -0.548 0.000 0.815 51 S CB 1.785 64.858 63.200 -0.212 0.000 1.119 51 S HN 1.044 nan 8.310 nan 0.000 0.470 52 G N 1.172 109.994 108.800 0.038 0.000 2.601 52 G HA2 -0.025 3.935 3.960 0.000 0.000 0.224 52 G HA3 -0.025 3.935 3.960 0.000 0.000 0.224 52 G C -0.800 174.221 174.900 0.202 0.000 1.171 52 G CA 0.153 45.311 45.100 0.096 0.000 1.009 52 G HN 1.193 nan 8.290 nan 0.000 0.589 53 D N 2.932 123.433 120.400 0.168 0.000 2.451 53 D HA 0.278 4.918 4.640 0.000 0.000 0.254 53 D C -0.107 176.369 176.300 0.293 0.000 1.204 53 D CA -0.707 53.403 54.000 0.183 0.000 0.896 53 D CB 1.190 42.067 40.800 0.128 0.000 1.136 53 D HN 0.141 nan 8.370 nan 0.000 0.499 54 P HA -0.074 nan 4.420 nan 0.000 0.226 54 P C 0.163 177.576 177.300 0.188 0.000 1.153 54 P CA 0.221 63.459 63.100 0.230 0.000 0.777 54 P CB 0.345 32.145 31.700 0.166 0.000 0.794 55 V N 2.603 122.613 119.914 0.161 0.000 2.348 55 V HA 0.200 4.320 4.120 0.000 0.000 0.270 55 V C 0.581 176.762 176.094 0.146 0.000 1.037 55 V CA -0.696 61.679 62.300 0.125 0.000 0.872 55 V CB 1.293 33.160 31.823 0.073 0.000 1.002 55 V HN -0.076 nan 8.190 nan 0.000 0.464 56 V N 2.913 122.927 119.914 0.166 0.000 2.815 56 V HA 0.723 4.843 4.120 0.000 0.000 0.314 56 V C -0.654 175.504 176.094 0.105 0.000 1.064 56 V CA -0.754 61.642 62.300 0.160 0.000 0.952 56 V CB 2.170 34.140 31.823 0.245 0.000 1.020 56 V HN 0.665 nan 8.190 nan 0.000 0.439 57 Q N 1.642 121.494 119.800 0.087 0.000 2.309 57 Q HA 0.741 5.081 4.340 0.000 0.000 0.264 57 Q C 0.120 176.172 176.000 0.087 0.000 1.008 57 Q CA 0.109 55.957 55.803 0.074 0.000 0.853 57 Q CB 2.129 30.901 28.738 0.055 0.000 1.314 57 Q HN 1.182 nan 8.270 nan 0.000 0.448 58 G N -0.044 108.824 108.800 0.112 0.000 3.075 58 G HA2 0.531 4.492 3.960 0.000 0.000 0.253 58 G HA3 0.531 4.492 3.960 0.000 0.000 0.253 58 G C -0.942 174.044 174.900 0.143 0.000 1.353 58 G CA -0.482 44.697 45.100 0.131 0.000 1.051 58 G HN 0.406 nan 8.290 nan 0.000 0.553 59 V N -0.432 119.579 119.914 0.162 0.000 3.003 59 V HA 0.355 4.475 4.120 0.000 0.000 0.305 59 V C 0.770 177.020 176.094 0.260 0.000 1.078 59 V CA 0.256 62.655 62.300 0.165 0.000 1.083 59 V CB 0.840 32.746 31.823 0.139 0.000 1.039 59 V HN 0.947 nan 8.190 nan 0.000 0.481 60 N N 3.211 122.011 118.700 0.168 0.000 2.754 60 N HA -0.150 4.591 4.740 0.000 0.000 0.248 60 N C 0.646 176.137 175.510 -0.032 0.000 1.093 60 N CA 1.616 54.743 53.050 0.129 0.000 0.699 60 N CB -1.380 37.292 38.487 0.308 0.000 1.016 60 N HN 1.754 nan 8.380 nan 0.000 0.552 61 G N -2.019 106.762 108.800 -0.032 0.000 2.179 61 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 61 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 61 G C 0.037 174.793 174.900 -0.241 0.000 1.010 61 G CA 0.391 45.413 45.100 -0.130 0.000 0.736 61 G HN 0.415 nan 8.290 nan 0.000 0.513 62 F N 1.003 120.946 119.950 -0.011 0.000 2.385 62 F HA 0.588 5.116 4.527 0.000 0.000 0.336 62 F C 0.789 176.550 175.800 -0.066 0.000 1.100 62 F CA -0.278 57.687 58.000 -0.059 0.000 1.116 62 F CB 1.244 40.213 39.000 -0.050 0.000 1.166 62 F HN 0.420 nan 8.300 nan 0.000 0.511 63 E N 1.545 121.798 120.200 0.089 0.000 2.367 63 E HA 0.881 5.231 4.350 0.000 0.000 0.273 63 E C -1.855 174.690 176.600 -0.092 0.000 0.903 63 E CA -1.426 54.981 56.400 0.012 0.000 0.764 63 E CB 2.267 31.965 29.700 -0.005 0.000 1.252 63 E HN 0.613 nan 8.360 nan 0.000 0.446 64 A N 1.532 124.275 122.820 -0.128 0.000 2.498 64 A HA 0.567 4.887 4.320 0.000 0.000 0.298 64 A C -1.351 176.136 177.584 -0.162 0.000 1.075 64 A CA -0.756 51.092 52.037 -0.316 0.000 0.714 64 A CB 1.971 20.514 19.000 -0.761 0.000 1.299 64 A HN 0.717 nan 8.150 nan 0.000 0.407 65 E N 1.195 121.314 120.200 -0.135 0.000 2.165 65 E HA 0.487 4.837 4.350 0.000 0.000 0.266 65 E C -1.575 175.127 176.600 0.169 0.000 0.889 65 E CA -0.534 55.884 56.400 0.030 0.000 0.756 65 E CB 0.904 30.605 29.700 0.002 0.000 1.131 65 E HN 0.532 nan 8.360 nan 0.000 0.411 66 F N 4.093 124.083 119.950 0.067 0.000 2.438 66 F HA 0.306 4.833 4.527 0.000 0.000 0.356 66 F C -0.460 175.285 175.800 -0.093 0.000 1.099 66 F CA -0.149 57.818 58.000 -0.055 0.000 1.185 66 F CB 1.309 39.779 39.000 -0.883 0.000 1.115 66 F HN 0.260 nan 8.300 nan 0.000 0.526 67 S N 6.701 121.934 115.700 -0.778 0.000 2.774 67 S HA 0.227 4.697 4.470 0.000 0.000 0.297 67 S C 0.750 174.821 174.600 -0.881 0.000 1.143 67 S CA -0.808 56.939 58.200 -0.755 0.000 1.090 67 S CB 0.948 63.934 63.200 -0.358 0.000 1.019 67 S HN 0.974 nan 8.310 nan 0.000 0.482 68 K N 3.018 122.833 120.400 -0.976 0.000 2.057 68 K HA -0.103 4.217 4.320 0.000 0.000 0.207 68 K C 2.058 178.527 176.600 -0.218 0.000 1.049 68 K CA 2.139 58.185 56.287 -0.401 0.000 0.931 68 K CB -0.355 32.097 32.500 -0.081 0.000 0.714 68 K HN 0.733 nan 8.250 nan 0.000 0.440 69 S N 0.115 115.695 115.700 -0.201 0.000 2.399 69 S HA -0.134 4.336 4.470 0.000 0.000 0.231 69 S C 1.274 175.786 174.600 -0.146 0.000 1.022 69 S CA 1.522 59.643 58.200 -0.133 0.000 0.983 69 S CB -0.448 62.691 63.200 -0.101 0.000 0.803 69 S HN 0.447 nan 8.310 nan 0.000 0.480 70 N N 0.777 119.365 118.700 -0.188 0.000 2.280 70 N HA 0.207 4.947 4.740 0.000 0.000 0.192 70 N C -0.583 174.785 175.510 -0.236 0.000 1.109 70 N CA 0.331 53.278 53.050 -0.173 0.000 0.855 70 N CB 0.259 38.659 38.487 -0.146 0.000 0.974 70 N HN 0.252 nan 8.380 nan 0.000 0.482 71 S N 0.421 115.923 115.700 -0.330 0.000 3.559 71 S HA -0.182 4.289 4.470 0.000 0.000 0.369 71 S C -0.073 174.268 174.600 -0.432 0.000 0.987 71 S CA 0.621 58.431 58.200 -0.651 0.000 1.187 71 S CB -1.943 60.815 63.200 -0.737 0.000 0.914 71 S HN 0.570 nan 8.310 nan 0.000 0.480 72 S N -0.328 115.296 115.700 -0.127 0.000 2.599 72 S HA 0.859 5.329 4.470 0.000 0.000 0.287 72 S C -0.936 173.786 174.600 0.204 0.000 1.105 72 S CA -0.945 57.227 58.200 -0.047 0.000 0.899 72 S CB 1.895 64.773 63.200 -0.537 0.000 1.100 72 S HN 0.493 nan 8.310 nan 0.000 0.482 73 F N 1.705 121.717 119.950 0.104 0.000 2.566 73 F HA 0.383 4.910 4.527 0.000 0.000 0.352 73 F C -0.227 175.880 175.800 0.512 0.000 1.534 73 F CA -0.702 57.458 58.000 0.267 0.000 1.097 73 F CB -0.051 39.136 39.000 0.312 0.000 1.488 73 F HN 0.836 nan 8.300 nan 0.000 0.562 74 H N 1.512 120.709 119.070 0.211 0.000 2.897 74 H HA 0.245 4.801 4.556 0.000 0.000 0.347 74 H C -0.386 174.831 175.328 -0.185 0.000 1.068 74 H CA -0.330 55.774 56.048 0.093 0.000 1.426 74 H CB 1.267 31.049 29.762 0.033 0.000 1.410 74 H HN 0.334 nan 8.280 nan 0.000 0.597 75 L N 2.804 123.863 121.223 -0.274 0.000 2.334 75 L HA 0.414 4.755 4.340 0.000 0.000 0.275 75 L C -0.347 176.318 176.870 -0.342 0.000 1.036 75 L CA -0.325 54.123 54.840 -0.653 0.000 0.807 75 L CB 1.229 42.374 42.059 -1.523 0.000 1.231 75 L HN 0.620 nan 8.230 nan 0.000 0.438 76 R N 3.171 123.540 120.500 -0.218 0.000 2.673 76 R HA 0.541 4.881 4.340 0.000 0.000 0.281 76 R C -1.632 174.612 176.300 -0.093 0.000 0.991 76 R CA -0.891 55.130 56.100 -0.133 0.000 0.896 76 R CB 1.566 31.802 30.300 -0.107 0.000 1.201 76 R HN 0.683 nan 8.270 nan 0.000 0.457 77 K N 2.406 122.698 120.400 -0.180 0.000 2.507 77 K HA 0.450 4.770 4.320 0.000 0.000 0.252 77 K C -0.030 176.439 176.600 -0.218 0.000 0.943 77 K CA -0.252 55.832 56.287 -0.338 0.000 0.808 77 K CB 1.837 33.952 32.500 -0.642 0.000 1.142 77 K HN 0.645 nan 8.250 nan 0.000 0.426 78 A N 2.615 125.328 122.820 -0.179 0.000 1.902 78 A HA -0.021 4.299 4.320 0.000 0.000 0.217 78 A C 0.745 178.255 177.584 -0.124 0.000 1.181 78 A CA 1.474 53.437 52.037 -0.123 0.000 0.623 78 A CB -0.131 18.814 19.000 -0.092 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.443 79 S N -0.327 115.287 115.700 -0.144 0.000 2.789 79 S HA 0.483 4.953 4.470 0.000 0.000 0.286 79 S C -0.535 173.942 174.600 -0.205 0.000 1.153 79 S CA -0.330 57.773 58.200 -0.161 0.000 1.084 79 S CB 0.789 63.903 63.200 -0.144 0.000 1.036 79 S HN 0.929 nan 8.310 nan 0.000 0.484 80 V N 3.543 123.334 119.914 -0.205 0.000 2.686 80 V HA 0.628 4.748 4.120 0.000 0.000 0.295 80 V C -0.183 175.763 176.094 -0.246 0.000 1.055 80 V CA -0.139 62.068 62.300 -0.155 0.000 1.050 80 V CB 0.272 32.029 31.823 -0.110 0.000 0.984 80 V HN 0.888 nan 8.190 nan 0.000 0.482 81 H N 2.146 121.174 119.070 -0.070 0.000 2.630 81 H HA 0.591 5.147 4.556 0.000 0.000 0.343 81 H C 1.049 176.356 175.328 -0.035 0.000 1.232 81 H CA -0.589 55.425 56.048 -0.057 0.000 1.294 81 H CB 1.146 30.889 29.762 -0.031 0.000 1.746 81 H HN 0.556 nan 8.280 nan 0.000 0.593 82 R N -0.051 120.500 120.500 0.085 0.000 2.105 82 R HA -0.116 4.225 4.340 0.000 0.000 0.239 82 R C 1.467 177.817 176.300 0.084 0.000 1.135 82 R CA 1.718 57.842 56.100 0.041 0.000 0.967 82 R CB -0.068 30.245 30.300 0.022 0.000 0.861 82 R HN 0.613 nan 8.270 nan 0.000 0.442 83 S N -0.040 115.724 115.700 0.107 0.000 2.650 83 S HA 0.028 4.498 4.470 0.000 0.000 0.219 83 S C 0.697 175.422 174.600 0.208 0.000 0.960 83 S CA 0.270 58.525 58.200 0.092 0.000 0.925 83 S CB 0.269 63.478 63.200 0.014 0.000 0.775 83 S HN 0.133 nan 8.310 nan 0.000 0.525 84 D N 1.967 122.524 120.400 0.263 0.000 2.305 84 D HA 0.110 4.750 4.640 0.000 0.000 0.206 84 D C 0.157 176.723 176.300 0.442 0.000 0.974 84 D CA 0.282 54.533 54.000 0.418 0.000 0.871 84 D CB -0.270 40.740 40.800 0.350 0.000 0.947 84 D HN 0.293 nan 8.370 nan 0.000 0.516 85 S N 0.843 116.715 115.700 0.285 0.000 3.480 85 S HA 0.238 4.709 4.470 0.000 0.000 0.411 85 S C 0.362 175.124 174.600 0.270 0.000 1.164 85 S CA 0.406 58.749 58.200 0.237 0.000 1.084 85 S CB -0.045 63.244 63.200 0.150 0.000 0.759 85 S HN 0.413 nan 8.310 nan 0.000 0.515 86 A N 3.600 126.543 122.820 0.204 0.000 2.375 86 A HA 0.607 4.927 4.320 0.000 0.000 0.299 86 A C -1.381 176.162 177.584 -0.067 0.000 1.044 86 A CA -0.768 51.267 52.037 -0.003 0.000 0.585 86 A CB 0.623 19.431 19.000 -0.320 0.000 1.438 86 A HN 0.544 nan 8.150 nan 0.000 0.574 87 V N 0.436 120.197 119.914 -0.254 0.000 2.483 87 V HA 0.596 4.717 4.120 0.000 0.000 0.295 87 V C -1.356 174.446 176.094 -0.487 0.000 1.035 87 V CA -0.247 61.896 62.300 -0.263 0.000 0.896 87 V CB 1.133 32.798 31.823 -0.263 0.000 0.986 87 V HN 0.663 nan 8.190 nan 0.000 0.447 88 Y N 3.761 123.870 120.300 -0.317 0.000 2.341 88 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 88 Y C -0.476 175.348 175.900 -0.127 0.000 0.965 88 Y CA -0.791 57.259 58.100 -0.084 0.000 1.108 88 Y CB 1.638 40.140 38.460 0.070 0.000 1.180 88 Y HN 0.493 nan 8.280 nan 0.000 0.458 89 F N 1.962 122.173 119.950 0.434 0.000 2.467 89 F HA 0.438 4.965 4.527 0.000 0.000 0.336 89 F C 0.092 175.958 175.800 0.109 0.000 1.123 89 F CA -0.909 57.265 58.000 0.290 0.000 0.964 89 F CB 1.012 40.173 39.000 0.268 0.000 1.136 89 F HN 0.424 nan 8.300 nan 0.000 0.447 90 c N 3.374 121.873 118.600 -0.168 0.000 2.536 90 c HA 0.875 5.445 4.570 0.000 0.000 0.396 90 c C 0.135 174.184 174.090 -0.069 0.000 1.279 90 c CA -0.110 55.865 56.329 -0.590 0.000 2.148 90 c CB -0.829 41.284 42.510 -0.663 0.000 2.584 90 c HN 0.917 nan 8.230 nan 0.000 0.579 91 A N 4.176 126.955 122.820 -0.069 0.000 2.539 91 A HA 0.769 5.090 4.320 0.000 0.000 0.296 91 A C -1.236 176.330 177.584 -0.029 0.000 1.073 91 A CA -0.439 51.506 52.037 -0.152 0.000 0.700 91 A CB 1.571 20.264 19.000 -0.512 0.000 1.296 91 A HN 1.202 nan 8.150 nan 0.000 0.405 92 V N 1.121 120.956 119.914 -0.132 0.000 2.709 92 V HA 0.674 4.794 4.120 0.000 0.000 0.308 92 V C 0.570 176.537 176.094 -0.211 0.000 1.062 92 V CA 0.033 62.233 62.300 -0.165 0.000 0.901 92 V CB 1.937 33.593 31.823 -0.278 0.000 1.003 92 V HN 1.343 nan 8.190 nan 0.000 0.425 100 Q N 2.982 122.690 119.800 -0.153 0.000 2.436 100 Q HA -0.265 4.076 4.340 0.000 0.000 0.264 100 Q C 1.185 177.134 176.000 -0.085 0.000 1.093 100 Q CA 1.396 57.163 55.803 -0.060 0.000 0.994 100 Q CB -1.445 27.216 28.738 -0.128 0.000 1.434 100 Q HN 1.248 nan 8.270 nan 0.000 0.520 101 G N -0.587 108.136 108.800 -0.129 0.000 2.184 101 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 101 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 101 G C 0.666 175.478 174.900 -0.148 0.000 0.975 101 G CA 0.643 45.633 45.100 -0.184 0.000 0.642 101 G HN 0.450 nan 8.290 nan 0.000 0.536 102 R N -1.124 119.280 120.500 -0.160 0.000 2.237 102 R HA 0.411 4.751 4.340 0.000 0.000 0.195 102 R C 0.834 177.150 176.300 0.026 0.000 0.956 102 R CA 1.317 57.374 56.100 -0.072 0.000 1.029 102 R CB 0.315 30.609 30.300 -0.011 0.000 0.972 102 R HN 0.868 nan 8.270 nan 0.000 0.493 103 Y N -3.372 116.917 120.300 -0.018 0.000 2.891 103 Y HA 0.384 4.934 4.550 0.000 0.000 0.361 103 Y C -1.688 174.142 175.900 -0.117 0.000 1.255 103 Y CA -1.514 56.541 58.100 -0.074 0.000 1.103 103 Y CB 0.705 39.126 38.460 -0.066 0.000 1.454 103 Y HN -0.346 nan 8.280 nan 0.000 0.449 104 L N 1.733 122.995 121.223 0.065 0.000 2.322 104 L HA 0.653 4.993 4.340 0.000 0.000 0.279 104 L C -0.566 176.231 176.870 -0.122 0.000 1.036 104 L CA -0.841 53.859 54.840 -0.234 0.000 0.807 104 L CB 2.019 43.686 42.059 -0.653 0.000 1.226 104 L HN 0.773 nan 8.230 nan 0.000 0.433 105 T N 2.538 116.973 114.554 -0.197 0.000 2.772 105 T HA 0.495 4.845 4.350 0.000 0.000 0.288 105 T C -0.417 174.148 174.700 -0.224 0.000 0.994 105 T CA -0.256 61.803 62.100 -0.068 0.000 0.951 105 T CB 0.366 69.280 68.868 0.077 0.000 0.933 105 T HN 0.085 nan 8.240 nan 0.000 0.447 106 F N 1.475 121.411 119.950 -0.023 0.000 2.377 106 F HA 0.597 5.124 4.527 0.000 0.000 0.328 106 F C 1.379 177.217 175.800 0.062 0.000 1.094 106 F CA -0.416 57.569 58.000 -0.025 0.000 1.093 106 F CB 0.819 39.718 39.000 -0.168 0.000 1.214 106 F HN 0.625 nan 8.300 nan 0.000 0.518 107 G N 0.037 109.036 108.800 0.332 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 0.660 175.777 174.900 0.361 0.000 1.236 107 G CA -0.065 45.197 45.100 0.271 0.000 0.958 107 G HN 0.708 nan 8.290 nan 0.000 0.512 108 S N -1.245 114.608 115.700 0.254 0.000 2.428 108 S HA 0.353 4.823 4.470 0.000 0.000 0.230 108 S C 1.291 176.034 174.600 0.239 0.000 1.014 108 S CA 0.704 59.045 58.200 0.236 0.000 0.957 108 S CB -0.481 62.805 63.200 0.143 0.000 0.784 108 S HN 2.364 nan 8.310 nan 0.000 0.499 109 G N -0.091 108.774 108.800 0.109 0.000 2.784 109 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 109 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 109 G C -0.704 174.103 174.900 -0.155 0.000 1.156 109 G CA -0.599 44.312 45.100 -0.314 0.000 0.757 109 G HN 0.373 nan 8.290 nan 0.000 0.642 110 T N 1.979 116.464 114.554 -0.115 0.000 2.779 110 T HA 0.565 4.915 4.350 0.000 0.000 0.280 110 T C 0.267 174.973 174.700 0.011 0.000 0.987 110 T CA -0.503 61.600 62.100 0.006 0.000 0.966 110 T CB 1.668 70.591 68.868 0.092 0.000 0.933 110 T HN 0.717 nan 8.240 nan 0.000 0.442 111 K N 3.024 123.431 120.400 0.011 0.000 2.276 111 K HA 0.459 4.779 4.320 0.000 0.000 0.285 111 K C -1.024 175.618 176.600 0.071 0.000 1.062 111 K CA -0.455 55.855 56.287 0.037 0.000 0.918 111 K CB 0.401 32.912 32.500 0.018 0.000 1.055 111 K HN 0.340 nan 8.250 nan 0.000 0.477 112 V N 6.655 126.650 119.914 0.134 0.000 2.370 112 V HA 0.407 4.527 4.120 0.000 0.000 0.283 112 V C -0.357 175.794 176.094 0.095 0.000 1.023 112 V CA -0.817 61.545 62.300 0.105 0.000 0.857 112 V CB 1.026 32.920 31.823 0.120 0.000 0.985 112 V HN 0.620 nan 8.190 nan 0.000 0.443 113 I N 5.629 126.229 120.570 0.049 0.000 2.330 113 I HA 0.328 4.499 4.170 0.000 0.000 0.289 113 I C -0.037 176.092 176.117 0.019 0.000 1.001 113 I CA -0.149 61.174 61.300 0.039 0.000 1.193 113 I CB 1.738 39.753 38.000 0.024 0.000 1.345 113 I HN 0.272 nan 8.210 nan 0.000 0.461 114 V N 7.539 127.467 119.914 0.023 0.000 2.334 114 V HA 0.272 4.392 4.120 0.000 0.000 0.267 114 V C 0.311 176.385 176.094 -0.032 0.000 1.040 114 V CA -0.652 61.640 62.300 -0.013 0.000 0.866 114 V CB 0.763 32.583 31.823 -0.006 0.000 1.019 114 V HN 0.451 nan 8.190 nan 0.000 0.468 115 L N 8.446 129.639 121.223 -0.049 0.000 2.456 115 L HA 0.255 4.595 4.340 0.000 0.000 0.277 115 L C -2.009 174.800 176.870 -0.100 0.000 1.124 115 L CA -1.428 53.381 54.840 -0.051 0.000 0.880 115 L CB 0.219 42.256 42.059 -0.037 0.000 1.192 115 L HN 0.398 nan 8.230 nan 0.000 0.463 116 P HA 0.017 nan 4.420 nan 0.000 0.271 116 P C -0.428 176.825 177.300 -0.079 0.000 1.233 116 P CA -0.203 62.825 63.100 -0.120 0.000 0.789 116 P CB 0.356 32.035 31.700 -0.036 0.000 0.951 117 Y N 0.000 120.294 120.300 -0.009 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 117 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 117 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758