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 1b98_1_A DATA FIRST_RESID 13 DATA SEQUENCE ELAVcDAVSG WVTDRRTAVD LRGREVEVLG EVXXXXXXXL RQYFFETRcK DATA SEQUENCE ADNAEEGGPG AGGGGcRGVD RRHWVSEcKA KQSYVRALTA XXXXXVGWRW DATA SEQUENCE IRIDTAcVcT LLSRT 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.599 176.600 -0.001 0.000 1.382 13 E CA 0.000 56.400 56.400 0.000 0.000 0.976 13 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 14 L N 2.348 123.570 121.223 -0.002 0.000 2.455 14 L HA 0.520 4.839 4.340 -0.035 0.000 0.272 14 L C -0.390 176.476 176.870 -0.007 0.000 1.174 14 L CA 0.327 55.164 54.840 -0.004 0.000 0.869 14 L CB 0.278 42.335 42.059 -0.004 0.000 1.130 14 L HN 0.752 nan 8.230 nan 0.000 0.474 15 A N 4.170 126.985 122.820 -0.009 0.000 2.443 15 A HA 0.487 4.785 4.320 -0.035 0.000 0.278 15 A C 0.469 178.043 177.584 -0.016 0.000 1.252 15 A CA -0.501 51.528 52.037 -0.013 0.000 0.816 15 A CB 1.282 20.274 19.000 -0.014 0.000 1.369 15 A HN 0.513 nan 8.150 nan 0.000 0.446 16 V N -0.656 119.245 119.914 -0.022 0.000 2.591 16 V HA -0.048 4.051 4.120 -0.035 0.000 0.249 16 V C 0.191 176.271 176.094 -0.024 0.000 1.053 16 V CA 1.273 63.557 62.300 -0.026 0.000 1.068 16 V CB -0.146 31.655 31.823 -0.037 0.000 0.689 16 V HN 0.721 nan 8.190 nan 0.000 0.462 17 c N 0.626 119.213 118.600 -0.023 0.000 2.364 17 c HA 0.419 4.968 4.570 -0.035 0.000 0.324 17 c C -0.461 173.618 174.090 -0.018 0.000 1.234 17 c CA -1.449 54.867 56.329 -0.021 0.000 1.417 17 c CB 0.641 43.136 42.510 -0.025 0.000 2.101 17 c HN 0.356 nan 8.230 nan 0.000 0.466 18 D N 2.733 123.124 120.400 -0.016 0.000 2.401 18 D HA 0.382 5.001 4.640 -0.035 0.000 0.254 18 D C 0.256 176.545 176.300 -0.018 0.000 1.192 18 D CA 0.780 54.771 54.000 -0.014 0.000 0.885 18 D CB 0.986 41.778 40.800 -0.013 0.000 1.147 18 D HN 0.747 nan 8.370 nan 0.000 0.478 19 A N 2.353 125.163 122.820 -0.017 0.000 2.295 19 A HA 0.638 4.937 4.320 -0.035 0.000 0.318 19 A C -0.472 177.095 177.584 -0.030 0.000 1.134 19 A CA -0.587 51.436 52.037 -0.024 0.000 0.827 19 A CB 1.191 20.181 19.000 -0.016 0.000 1.136 19 A HN 0.344 nan 8.150 nan 0.000 0.493 20 V N 1.469 121.354 119.914 -0.048 0.000 2.524 20 V HA 0.489 4.588 4.120 -0.035 0.000 0.297 20 V C -0.174 175.850 176.094 -0.117 0.000 1.035 20 V CA -0.345 61.917 62.300 -0.063 0.000 0.867 20 V CB 1.595 33.383 31.823 -0.058 0.000 1.004 20 V HN 0.883 nan 8.190 nan 0.000 0.426 21 S N 2.414 118.027 115.700 -0.145 0.000 2.503 21 S HA 0.979 5.428 4.470 -0.035 0.000 0.301 21 S C 0.222 174.559 174.600 -0.438 0.000 1.087 21 S CA -0.100 57.914 58.200 -0.309 0.000 1.042 21 S CB 2.031 65.151 63.200 -0.133 0.000 1.043 21 S HN 1.233 nan 8.310 nan 0.000 0.489 22 G N 0.676 108.959 108.800 -0.862 0.000 2.488 22 G HA2 0.486 4.425 3.960 -0.035 0.000 0.301 22 G HA3 0.486 4.425 3.960 -0.035 0.000 0.301 22 G C -2.362 171.960 174.900 -0.964 0.000 1.339 22 G CA -0.901 43.743 45.100 -0.759 0.000 0.803 22 G HN 0.577 nan 8.290 nan 0.000 0.482 23 W N 0.545 121.709 121.300 -0.228 0.000 2.331 23 W HA 0.534 5.183 4.660 -0.018 0.000 0.306 23 W C -0.062 176.390 176.519 -0.110 0.000 1.162 23 W CA -0.591 56.674 57.345 -0.133 0.000 1.232 23 W CB 1.851 31.192 29.460 -0.199 0.000 1.235 23 W HN 0.199 nan 8.180 nan 0.000 0.479 24 V N 3.736 123.767 119.914 0.196 0.000 2.333 24 V HA 0.157 4.256 4.120 -0.035 0.000 0.274 24 V C 0.890 177.138 176.094 0.257 0.000 1.028 24 V CA -0.207 62.207 62.300 0.191 0.000 0.851 24 V CB 1.097 33.044 31.823 0.207 0.000 1.000 24 V HN 0.775 nan 8.190 nan 0.000 0.456 25 T N -0.839 113.824 114.554 0.182 0.000 2.990 25 T HA 0.004 4.332 4.350 -0.035 0.000 0.250 25 T C 0.864 175.677 174.700 0.188 0.000 1.041 25 T CA 0.669 62.896 62.100 0.213 0.000 1.010 25 T CB 0.077 69.019 68.868 0.124 0.000 1.003 25 T HN 0.706 nan 8.240 nan 0.000 0.499 26 D N 0.658 121.149 120.400 0.152 0.000 2.501 26 D HA 0.047 4.666 4.640 -0.035 0.000 0.226 26 D C 0.540 176.918 176.300 0.130 0.000 1.198 26 D CA -0.618 53.455 54.000 0.121 0.000 0.830 26 D CB -0.094 40.754 40.800 0.080 0.000 1.014 26 D HN 0.340 nan 8.370 nan 0.000 0.496 27 R N 1.456 122.072 120.500 0.194 0.000 2.370 27 R HA 0.106 4.425 4.340 -0.035 0.000 0.309 27 R C 0.576 176.962 176.300 0.144 0.000 1.059 27 R CA -0.069 56.128 56.100 0.163 0.000 0.981 27 R CB 0.541 30.958 30.300 0.195 0.000 0.972 27 R HN 0.070 nan 8.270 nan 0.000 0.437 28 R N 1.224 121.771 120.500 0.078 0.000 2.316 28 R HA 0.121 4.440 4.340 -0.035 0.000 0.201 28 R C 0.285 176.605 176.300 0.032 0.000 0.888 28 R CA 0.266 56.401 56.100 0.058 0.000 1.041 28 R CB 0.349 30.674 30.300 0.041 0.000 1.115 28 R HN 0.610 nan 8.270 nan 0.000 0.559 29 T N -1.656 112.908 114.554 0.016 0.000 2.916 29 T HA 0.871 5.199 4.350 -0.035 0.000 0.292 29 T C -0.744 173.939 174.700 -0.028 0.000 1.055 29 T CA -0.492 61.606 62.100 -0.003 0.000 1.009 29 T CB 2.261 71.127 68.868 -0.003 0.000 1.118 29 T HN 0.256 nan 8.240 nan 0.000 0.497 30 A N 1.172 123.973 122.820 -0.032 0.000 2.590 30 A HA 0.614 4.913 4.320 -0.035 0.000 0.294 30 A C -1.099 176.475 177.584 -0.016 0.000 1.046 30 A CA -0.847 51.159 52.037 -0.050 0.000 0.684 30 A CB 1.081 20.020 19.000 -0.103 0.000 1.279 30 A HN 1.070 nan 8.150 nan 0.000 0.415 31 V N 3.138 123.045 119.914 -0.011 0.000 2.461 31 V HA 0.390 4.489 4.120 -0.035 0.000 0.275 31 V C 0.365 176.500 176.094 0.068 0.000 1.047 31 V CA -0.075 62.237 62.300 0.021 0.000 0.955 31 V CB 0.862 32.691 31.823 0.009 0.000 0.988 31 V HN 1.034 nan 8.190 nan 0.000 0.471 32 D N 4.259 124.723 120.400 0.107 0.000 2.478 32 D HA 0.090 4.709 4.640 -0.035 0.000 0.269 32 D C 1.049 177.508 176.300 0.265 0.000 1.232 32 D CA -0.758 53.352 54.000 0.183 0.000 1.059 32 D CB 0.807 41.683 40.800 0.127 0.000 1.104 32 D HN 0.206 nan 8.370 nan 0.000 0.566 33 L N -0.396 120.985 121.223 0.264 0.000 2.349 33 L HA -0.038 4.281 4.340 -0.035 0.000 0.220 33 L C 2.085 179.009 176.870 0.090 0.000 1.130 33 L CA 1.515 56.433 54.840 0.131 0.000 0.791 33 L CB -0.523 41.496 42.059 -0.066 0.000 0.918 33 L HN 0.388 nan 8.230 nan 0.000 0.444 34 R N -1.415 119.138 120.500 0.088 0.000 2.317 34 R HA 0.321 4.640 4.340 -0.035 0.000 0.208 34 R C 1.335 177.671 176.300 0.061 0.000 0.914 34 R CA 0.597 56.732 56.100 0.059 0.000 1.060 34 R CB 0.083 30.411 30.300 0.046 0.000 1.015 34 R HN 0.373 nan 8.270 nan 0.000 0.498 35 G N 1.399 110.248 108.800 0.082 0.000 2.175 35 G HA2 -0.238 3.701 3.960 -0.035 0.000 0.244 35 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.244 35 G C -0.078 174.850 174.900 0.047 0.000 0.982 35 G CA -0.334 44.803 45.100 0.061 0.000 0.641 35 G HN 0.096 nan 8.290 nan 0.000 0.527 36 R N 0.581 121.111 120.500 0.049 0.000 2.573 36 R HA 0.645 4.964 4.340 -0.035 0.000 0.272 36 R C -0.100 176.220 176.300 0.034 0.000 1.009 36 R CA -1.123 54.998 56.100 0.036 0.000 1.059 36 R CB 0.571 30.890 30.300 0.032 0.000 1.112 36 R HN 0.313 nan 8.270 nan 0.000 0.517 37 E N 1.096 121.309 120.200 0.021 0.000 2.290 37 E HA 0.224 4.553 4.350 -0.035 0.000 0.277 37 E C -0.665 175.943 176.600 0.013 0.000 1.035 37 E CA -0.339 56.069 56.400 0.013 0.000 0.873 37 E CB 0.702 30.407 29.700 0.008 0.000 1.029 37 E HN 0.429 nan 8.360 nan 0.000 0.419 38 V N 0.783 120.703 119.914 0.011 0.000 2.823 38 V HA 0.506 4.605 4.120 -0.035 0.000 0.312 38 V C -0.105 175.989 176.094 -0.000 0.000 1.072 38 V CA -1.088 61.217 62.300 0.007 0.000 0.937 38 V CB 1.907 33.738 31.823 0.013 0.000 1.013 38 V HN 0.601 nan 8.190 nan 0.000 0.430 39 E N 1.536 121.733 120.200 -0.005 0.000 2.344 39 E HA 0.401 4.730 4.350 -0.035 0.000 0.270 39 E C -0.978 175.620 176.600 -0.004 0.000 1.021 39 E CA -0.314 56.084 56.400 -0.005 0.000 0.887 39 E CB 1.793 31.486 29.700 -0.012 0.000 0.997 39 E HN 0.629 nan 8.360 nan 0.000 0.429 40 V N 5.372 125.297 119.914 0.018 0.000 2.350 40 V HA 0.106 4.205 4.120 -0.035 0.000 0.276 40 V C 0.162 176.284 176.094 0.047 0.000 1.028 40 V CA -0.667 61.665 62.300 0.052 0.000 0.860 40 V CB 0.751 32.645 31.823 0.118 0.000 0.990 40 V HN 0.554 nan 8.190 nan 0.000 0.453 41 L N 4.012 125.237 121.223 0.003 0.000 2.514 41 L HA 0.209 4.528 4.340 -0.035 0.000 0.280 41 L C 1.710 178.587 176.870 0.012 0.000 1.223 41 L CA 1.263 56.088 54.840 -0.024 0.000 0.864 41 L CB 0.670 42.674 42.059 -0.092 0.000 1.118 41 L HN 0.752 nan 8.230 nan 0.000 0.494 42 G N 2.277 111.079 108.800 0.002 0.000 2.448 42 G HA2 -0.034 3.905 3.960 -0.035 0.000 0.218 42 G HA3 -0.034 3.905 3.960 -0.035 0.000 0.218 42 G C 0.264 175.147 174.900 -0.030 0.000 1.135 42 G CA 0.631 45.737 45.100 0.011 0.000 0.784 42 G HN 0.724 nan 8.290 nan 0.000 0.543 43 E N -1.395 118.772 120.200 -0.056 0.000 2.449 43 E HA 0.592 4.921 4.350 -0.035 0.000 0.278 43 E C -1.193 175.356 176.600 -0.084 0.000 0.992 43 E CA -1.031 55.317 56.400 -0.087 0.000 0.807 43 E CB 2.047 31.704 29.700 -0.071 0.000 1.350 43 E HN 0.102 nan 8.360 nan 0.000 0.462 53 R N 0.638 120.953 120.500 -0.309 0.000 2.508 53 R HA 0.733 5.051 4.340 -0.035 0.000 0.283 53 R C -0.624 175.355 176.300 -0.536 0.000 1.120 53 R CA 0.301 56.199 56.100 -0.336 0.000 0.958 53 R CB 0.443 30.549 30.300 -0.325 0.000 1.215 53 R HN 1.338 nan 8.270 nan 0.000 0.427 54 Q N 2.485 122.087 119.800 -0.330 0.000 2.344 54 Q HA 0.443 4.761 4.340 -0.035 0.000 0.253 54 Q C -1.139 174.652 176.000 -0.347 0.000 1.050 54 Q CA -0.098 55.505 55.803 -0.333 0.000 0.912 54 Q CB 0.239 28.868 28.738 -0.182 0.000 1.258 54 Q HN 0.670 nan 8.270 nan 0.000 0.443 55 Y N 2.897 122.950 120.300 -0.412 0.000 2.602 55 Y HA 0.596 5.129 4.550 -0.028 0.000 0.330 55 Y C -0.629 174.767 175.900 -0.840 0.000 1.114 55 Y CA -1.389 56.479 58.100 -0.387 0.000 1.182 55 Y CB 1.050 39.501 38.460 -0.015 0.000 1.305 55 Y HN 0.403 nan 8.280 nan 0.000 0.502 56 F N 0.240 120.453 119.950 0.439 0.000 2.588 56 F HA 0.406 4.908 4.527 -0.041 0.000 0.310 56 F C -1.106 174.838 175.800 0.240 0.000 1.082 56 F CA -1.225 56.959 58.000 0.306 0.000 0.929 56 F CB 1.446 40.546 39.000 0.167 0.000 1.254 56 F HN 0.244 nan 8.300 nan 0.000 0.455 57 F N 3.117 123.163 119.950 0.159 0.000 2.350 57 F HA 0.415 4.929 4.527 -0.021 0.000 0.365 57 F C -0.071 175.662 175.800 -0.111 0.000 1.122 57 F CA -0.193 57.671 58.000 -0.227 0.000 1.139 57 F CB 0.267 39.008 39.000 -0.431 0.000 1.220 57 F HN 0.440 nan 8.300 nan 0.000 0.499 58 E N 3.321 123.131 120.200 -0.650 0.000 2.202 58 E HA 0.445 4.774 4.350 -0.035 0.000 0.272 58 E C -0.904 175.421 176.600 -0.458 0.000 0.951 58 E CA -0.881 55.294 56.400 -0.374 0.000 0.813 58 E CB 2.071 31.656 29.700 -0.192 0.000 1.151 58 E HN 0.401 nan 8.360 nan 0.000 0.398 59 T N 2.469 116.888 114.554 -0.226 0.000 2.881 59 T HA 0.477 4.805 4.350 -0.035 0.000 0.291 59 T C -0.349 174.287 174.700 -0.106 0.000 0.990 59 T CA -0.709 61.292 62.100 -0.166 0.000 0.976 59 T CB 1.329 70.147 68.868 -0.084 0.000 0.970 59 T HN 0.283 nan 8.240 nan 0.000 0.438 60 R N 0.509 120.948 120.500 -0.101 0.000 2.930 60 R HA 0.729 5.047 4.340 -0.035 0.000 0.257 60 R C -0.623 175.643 176.300 -0.057 0.000 1.107 60 R CA -0.708 55.348 56.100 -0.073 0.000 0.999 60 R CB 1.144 31.399 30.300 -0.075 0.000 1.209 60 R HN 0.614 nan 8.270 nan 0.000 0.486 61 c N 1.356 119.929 118.600 -0.045 0.000 2.605 61 c HA 0.216 4.765 4.570 -0.035 0.000 0.404 61 c C 0.485 174.555 174.090 -0.033 0.000 1.284 61 c CA -0.481 55.827 56.329 -0.035 0.000 2.199 61 c CB 0.185 42.677 42.510 -0.029 0.000 2.647 61 c HN 0.623 nan 8.230 nan 0.000 0.604 62 K N 1.619 122.003 120.400 -0.027 0.000 2.326 62 K HA 0.434 4.733 4.320 -0.035 0.000 0.275 62 K C 0.094 176.683 176.600 -0.019 0.000 1.018 62 K CA -0.112 56.161 56.287 -0.023 0.000 0.962 62 K CB 0.502 32.991 32.500 -0.018 0.000 0.953 62 K HN 0.849 nan 8.250 nan 0.000 0.475 63 A N 3.712 126.522 122.820 -0.018 0.000 2.302 63 A HA 0.182 4.481 4.320 -0.035 0.000 0.285 63 A C -0.571 177.006 177.584 -0.011 0.000 1.105 63 A CA -0.664 51.364 52.037 -0.015 0.000 0.816 63 A CB 0.363 19.355 19.000 -0.014 0.000 1.067 63 A HN 0.855 nan 8.150 nan 0.000 0.489 64 D N 1.299 121.693 120.400 -0.009 0.000 2.478 64 D HA 0.008 4.627 4.640 -0.035 0.000 0.234 64 D C -0.346 175.951 176.300 -0.006 0.000 1.154 64 D CA 0.881 54.877 54.000 -0.007 0.000 0.874 64 D CB 0.449 41.245 40.800 -0.005 0.000 1.198 64 D HN 0.509 nan 8.370 nan 0.000 0.455 65 N N 0.398 119.095 118.700 -0.005 0.000 2.399 65 N HA 0.229 4.948 4.740 -0.035 0.000 0.284 65 N C 0.170 175.678 175.510 -0.003 0.000 1.025 65 N CA -0.543 52.505 53.050 -0.004 0.000 0.885 65 N CB 1.802 40.287 38.487 -0.004 0.000 1.339 65 N HN 0.261 nan 8.380 nan 0.000 0.487 66 A N 2.843 125.661 122.820 -0.003 0.000 2.076 66 A HA -0.142 4.157 4.320 -0.035 0.000 0.220 66 A C 1.679 179.262 177.584 -0.002 0.000 1.160 66 A CA 1.306 53.342 52.037 -0.002 0.000 0.653 66 A CB -0.195 18.804 19.000 -0.002 0.000 0.801 66 A HN 0.835 nan 8.150 nan 0.000 0.455 67 E N -0.884 119.315 120.200 -0.001 0.000 2.190 67 E HA -0.054 4.274 4.350 -0.035 0.000 0.191 67 E C 2.131 178.731 176.600 -0.001 0.000 0.978 67 E CA 1.033 57.432 56.400 -0.001 0.000 0.839 67 E CB 0.055 29.754 29.700 -0.001 0.000 0.787 67 E HN 0.707 nan 8.360 nan 0.000 0.473 68 E N 0.619 120.818 120.200 -0.002 0.000 2.038 68 E HA 0.185 4.513 4.350 -0.035 0.000 0.190 68 E C 1.255 177.854 176.600 -0.002 0.000 0.967 68 E CA 1.040 57.439 56.400 -0.002 0.000 0.816 68 E CB -1.343 28.356 29.700 -0.002 0.000 0.784 68 E HN 0.444 nan 8.360 nan 0.000 0.456 69 G N -0.611 108.188 108.800 -0.002 0.000 2.598 69 G HA2 0.261 4.200 3.960 -0.035 0.000 0.269 69 G HA3 0.261 4.200 3.960 -0.035 0.000 0.269 69 G C 1.398 176.297 174.900 -0.002 0.000 1.289 69 G CA 1.193 46.292 45.100 -0.002 0.000 0.926 69 G HN 2.180 nan 8.290 nan 0.000 0.567 70 G N -1.610 107.189 108.800 -0.001 0.000 2.796 70 G HA2 0.338 4.276 3.960 -0.035 0.000 0.571 70 G HA3 0.338 4.276 3.960 -0.035 0.000 0.571 70 G C -1.393 173.506 174.900 -0.002 0.000 1.370 70 G CA 0.755 45.855 45.100 -0.001 0.000 0.856 70 G HN 1.624 nan 8.290 nan 0.000 0.538 71 P HA 0.581 nan 4.420 nan 0.000 0.281 71 P C 0.876 178.173 177.300 -0.005 0.000 1.281 71 P CA 1.129 64.228 63.100 -0.002 0.000 0.811 71 P CB 1.015 32.715 31.700 -0.001 0.000 1.154 72 G N -1.694 107.102 108.800 -0.007 0.000 2.176 72 G HA2 0.000 3.939 3.960 -0.035 0.000 0.232 72 G HA3 0.000 3.939 3.960 -0.035 0.000 0.232 72 G C 0.220 175.113 174.900 -0.012 0.000 0.986 72 G CA 0.099 45.193 45.100 -0.011 0.000 0.643 72 G HN 0.859 nan 8.290 nan 0.000 0.522 73 A N -0.207 122.607 122.820 -0.010 0.000 2.294 73 A HA 0.844 5.142 4.320 -0.035 0.000 0.330 73 A C 1.917 179.494 177.584 -0.012 0.000 1.133 73 A CA 0.739 52.769 52.037 -0.011 0.000 0.836 73 A CB 0.659 19.654 19.000 -0.009 0.000 1.190 73 A HN 1.769 nan 8.150 nan 0.000 0.492 74 G N 1.267 110.058 108.800 -0.015 0.000 3.013 74 G HA2 -0.213 3.726 3.960 -0.035 0.000 0.294 74 G HA3 -0.213 3.726 3.960 -0.035 0.000 0.294 74 G C 1.014 175.905 174.900 -0.014 0.000 1.131 74 G CA 1.758 46.848 45.100 -0.016 0.000 0.916 74 G HN 2.017 nan 8.290 nan 0.000 0.700 75 G N -0.435 108.359 108.800 -0.010 0.000 4.683 75 G HA2 0.604 4.543 3.960 -0.035 0.000 0.273 75 G HA3 0.604 4.543 3.960 -0.035 0.000 0.273 75 G C 0.187 175.086 174.900 -0.002 0.000 1.065 75 G CA 0.686 45.782 45.100 -0.007 0.000 0.837 75 G HN 0.796 nan 8.290 nan 0.000 0.526 76 G N -0.610 108.189 108.800 -0.003 0.000 2.552 76 G HA2 0.599 4.538 3.960 -0.035 0.000 0.324 76 G HA3 0.599 4.538 3.960 -0.035 0.000 0.324 76 G C 0.400 175.301 174.900 0.003 0.000 1.217 76 G CA -0.257 44.843 45.100 0.001 0.000 0.989 76 G HN 0.473 nan 8.290 nan 0.000 0.490 77 G N -1.297 107.507 108.800 0.008 0.000 2.380 77 G HA2 0.357 4.295 3.960 -0.035 0.000 0.242 77 G HA3 0.357 4.295 3.960 -0.035 0.000 0.242 77 G C 0.350 175.252 174.900 0.003 0.000 1.298 77 G CA -0.068 45.040 45.100 0.012 0.000 0.878 77 G HN 0.753 nan 8.290 nan 0.000 0.542 78 c N 2.324 120.923 118.600 -0.002 0.000 2.593 78 c HA 0.339 4.887 4.570 -0.035 0.000 0.409 78 c C 1.331 175.414 174.090 -0.011 0.000 1.304 78 c CA -0.761 55.559 56.329 -0.014 0.000 2.007 78 c CB -0.115 42.376 42.510 -0.030 0.000 2.614 78 c HN 0.848 nan 8.230 nan 0.000 0.585 79 R N 1.323 121.816 120.500 -0.013 0.000 2.697 79 R HA 0.309 4.628 4.340 -0.035 0.000 0.265 79 R C 1.516 177.808 176.300 -0.014 0.000 1.009 79 R CA 1.502 57.596 56.100 -0.010 0.000 1.099 79 R CB -0.020 30.274 30.300 -0.011 0.000 0.965 79 R HN 1.165 nan 8.270 nan 0.000 0.428 80 G N 1.897 110.692 108.800 -0.008 0.000 2.270 80 G HA2 -0.336 3.603 3.960 -0.035 0.000 0.268 80 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.268 80 G C 0.264 175.162 174.900 -0.004 0.000 0.982 80 G CA 0.568 45.664 45.100 -0.006 0.000 0.628 80 G HN 0.765 nan 8.290 nan 0.000 0.544 81 V N -0.041 119.869 119.914 -0.006 0.000 2.843 81 V HA 0.541 4.640 4.120 -0.035 0.000 0.305 81 V C 0.520 176.645 176.094 0.052 0.000 1.065 81 V CA -0.092 62.211 62.300 0.006 0.000 1.116 81 V CB 1.555 33.364 31.823 -0.023 0.000 0.968 81 V HN 0.246 nan 8.190 nan 0.000 0.487 82 D N 3.976 124.438 120.400 0.103 0.000 2.349 82 D HA 0.075 4.694 4.640 -0.035 0.000 0.266 82 D C 1.469 177.820 176.300 0.086 0.000 1.293 82 D CA 0.328 54.376 54.000 0.080 0.000 0.926 82 D CB 0.790 41.655 40.800 0.108 0.000 1.090 82 D HN 0.803 nan 8.370 nan 0.000 0.502 83 R N 3.394 123.908 120.500 0.023 0.000 2.148 83 R HA -0.067 4.252 4.340 -0.035 0.000 0.227 83 R C 1.662 177.939 176.300 -0.039 0.000 1.103 83 R CA 0.737 56.852 56.100 0.024 0.000 0.983 83 R CB -0.128 30.180 30.300 0.013 0.000 0.874 83 R HN 0.260 nan 8.270 nan 0.000 0.451 84 R N 0.077 120.483 120.500 -0.157 0.000 2.117 84 R HA -0.113 4.205 4.340 -0.035 0.000 0.243 84 R C 1.262 177.394 176.300 -0.281 0.000 1.143 84 R CA 1.639 57.571 56.100 -0.280 0.000 0.968 84 R CB -0.296 29.723 30.300 -0.468 0.000 0.863 84 R HN 0.516 nan 8.270 nan 0.000 0.444 85 H N -3.084 115.965 119.070 -0.036 0.000 2.885 85 H HA 0.167 4.702 4.556 -0.035 0.000 0.260 85 H C -0.243 174.770 175.328 -0.525 0.000 0.985 85 H CA 0.075 55.952 56.048 -0.285 0.000 1.210 85 H CB 0.382 29.944 29.762 -0.333 0.000 1.466 85 H HN 0.073 nan 8.280 nan 0.000 0.493 86 W N 0.146 121.492 121.300 0.077 0.000 3.033 86 W HA 0.528 5.169 4.660 -0.032 0.000 0.336 86 W C -0.888 175.641 176.519 0.018 0.000 1.173 86 W CA -0.774 56.600 57.345 0.048 0.000 1.185 86 W CB 1.788 31.277 29.460 0.048 0.000 1.425 86 W HN -0.380 nan 8.180 nan 0.000 0.536 87 V N 3.135 123.248 119.914 0.332 0.000 2.417 87 V HA 0.676 4.775 4.120 -0.035 0.000 0.291 87 V C -0.174 176.036 176.094 0.194 0.000 1.024 87 V CA -0.390 62.026 62.300 0.194 0.000 0.861 87 V CB 1.305 33.204 31.823 0.126 0.000 0.985 87 V HN 0.569 nan 8.190 nan 0.000 0.436 88 S N 4.178 119.944 115.700 0.111 0.000 2.667 88 S HA 0.845 5.294 4.470 -0.035 0.000 0.292 88 S C -1.012 173.606 174.600 0.030 0.000 1.126 88 S CA -0.718 57.515 58.200 0.055 0.000 0.881 88 S CB 2.569 65.779 63.200 0.016 0.000 1.132 88 S HN 0.759 nan 8.310 nan 0.000 0.492 89 E N -0.094 120.111 120.200 0.008 0.000 2.343 89 E HA 0.369 4.698 4.350 -0.035 0.000 0.286 89 E C -1.596 174.997 176.600 -0.012 0.000 0.915 89 E CA -0.750 55.651 56.400 0.001 0.000 0.784 89 E CB 1.518 31.222 29.700 0.006 0.000 1.251 89 E HN 0.851 nan 8.360 nan 0.000 0.407 90 c N 4.400 122.992 118.600 -0.014 0.000 2.566 90 c HA 0.397 4.946 4.570 -0.035 0.000 0.393 90 c C 0.235 174.313 174.090 -0.019 0.000 1.309 90 c CA -0.170 56.147 56.329 -0.019 0.000 1.801 90 c CB -0.890 41.609 42.510 -0.019 0.000 2.493 90 c HN 0.536 nan 8.230 nan 0.000 0.575 91 K N 1.452 121.839 120.400 -0.022 0.000 2.435 91 K HA 0.680 4.979 4.320 -0.035 0.000 0.251 91 K C -0.509 176.074 176.600 -0.028 0.000 0.954 91 K CA -0.417 55.856 56.287 -0.023 0.000 0.820 91 K CB 1.916 34.404 32.500 -0.020 0.000 1.292 91 K HN 0.713 nan 8.250 nan 0.000 0.436 92 A N 2.116 124.917 122.820 -0.032 0.000 2.440 92 A HA 0.273 4.571 4.320 -0.035 0.000 0.251 92 A C -0.483 177.077 177.584 -0.040 0.000 1.089 92 A CA 0.149 52.163 52.037 -0.039 0.000 0.779 92 A CB 0.416 19.389 19.000 -0.045 0.000 1.022 92 A HN 0.475 nan 8.150 nan 0.000 0.492 93 K N 1.426 121.801 120.400 -0.041 0.000 2.164 93 K HA 0.463 4.761 4.320 -0.035 0.000 0.258 93 K C -0.375 176.192 176.600 -0.056 0.000 0.951 93 K CA -0.102 56.160 56.287 -0.043 0.000 0.844 93 K CB 0.990 33.471 32.500 -0.032 0.000 1.099 93 K HN 0.785 nan 8.250 nan 0.000 0.435 94 Q N 1.177 120.931 119.800 -0.077 0.000 2.351 94 Q HA 0.629 4.948 4.340 -0.035 0.000 0.273 94 Q C -0.824 175.099 176.000 -0.127 0.000 1.077 94 Q CA -1.089 54.644 55.803 -0.117 0.000 0.843 94 Q CB 2.185 30.821 28.738 -0.170 0.000 1.367 94 Q HN 0.741 nan 8.270 nan 0.000 0.449 95 S N -0.339 115.274 115.700 -0.145 0.000 2.685 95 S HA 0.540 4.989 4.470 -0.035 0.000 0.282 95 S C -1.590 172.919 174.600 -0.152 0.000 1.159 95 S CA -0.777 57.369 58.200 -0.090 0.000 0.833 95 S CB 0.586 63.811 63.200 0.041 0.000 1.151 95 S HN 0.420 nan 8.310 nan 0.000 0.485 96 Y N 1.149 121.521 120.300 0.120 0.000 2.342 96 Y HA 0.570 5.102 4.550 -0.031 0.000 0.334 96 Y C 0.250 176.409 175.900 0.432 0.000 1.067 96 Y CA -0.628 57.623 58.100 0.252 0.000 1.128 96 Y CB 1.401 39.985 38.460 0.206 0.000 1.200 96 Y HN 0.534 nan 8.280 nan 0.000 0.464 97 V N 1.537 121.760 119.914 0.514 0.000 2.680 97 V HA 0.638 4.737 4.120 -0.035 0.000 0.309 97 V C -0.350 175.844 176.094 0.166 0.000 1.052 97 V CA -1.478 61.057 62.300 0.392 0.000 0.908 97 V CB 1.777 33.785 31.823 0.308 0.000 1.001 97 V HN 0.617 nan 8.190 nan 0.000 0.431 98 R N 2.391 122.736 120.500 -0.259 0.000 2.449 98 R HA 0.690 5.008 4.340 -0.035 0.000 0.296 98 R C -0.031 176.314 176.300 0.075 0.000 1.047 98 R CA 0.693 56.442 56.100 -0.585 0.000 1.018 98 R CB 0.796 30.713 30.300 -0.639 0.000 0.962 98 R HN 1.193 nan 8.270 nan 0.000 0.428 99 A N 3.827 126.751 122.820 0.174 0.000 2.486 99 A HA 0.369 4.668 4.320 -0.035 0.000 0.300 99 A C -1.204 176.433 177.584 0.089 0.000 1.048 99 A CA -0.794 51.441 52.037 0.329 0.000 0.696 99 A CB 1.436 20.614 19.000 0.296 0.000 1.278 99 A HN 0.553 nan 8.150 nan 0.000 0.405 100 L N 2.872 123.956 121.223 -0.231 0.000 2.433 100 L HA 0.539 4.858 4.340 -0.035 0.000 0.275 100 L C 0.693 177.365 176.870 -0.330 0.000 1.128 100 L CA 1.195 55.534 54.840 -0.835 0.000 0.875 100 L CB 0.158 41.646 42.059 -0.952 0.000 1.171 100 L HN 0.966 nan 8.230 nan 0.000 0.463 101 T N 2.051 116.433 114.554 -0.287 0.000 2.693 101 T HA 1.003 5.332 4.350 -0.035 0.000 0.278 101 T C -0.455 174.162 174.700 -0.138 0.000 0.994 101 T CA -0.338 61.678 62.100 -0.140 0.000 1.033 101 T CB 1.429 70.258 68.868 -0.065 0.000 1.342 101 T HN 0.794 nan 8.240 nan 0.000 0.538 109 G N 2.508 111.166 108.800 -0.236 0.000 2.321 109 G HA2 0.391 4.330 3.960 -0.035 0.000 0.298 109 G HA3 0.391 4.330 3.960 -0.035 0.000 0.298 109 G C -2.071 172.591 174.900 -0.397 0.000 1.385 109 G CA -0.818 44.111 45.100 -0.286 0.000 0.856 109 G HN 0.664 nan 8.290 nan 0.000 0.584 110 W N 0.950 122.220 121.300 -0.049 0.000 2.356 110 W HA 0.684 5.321 4.660 -0.038 0.000 0.311 110 W C 0.961 177.408 176.519 -0.120 0.000 1.328 110 W CA -0.279 57.002 57.345 -0.107 0.000 1.251 110 W CB 0.767 30.135 29.460 -0.153 0.000 1.280 110 W HN 0.297 nan 8.180 nan 0.000 0.524 111 R N 1.839 122.362 120.500 0.038 0.000 2.744 111 R HA 0.371 4.690 4.340 -0.035 0.000 0.279 111 R C -1.296 174.984 176.300 -0.034 0.000 0.977 111 R CA -1.150 54.970 56.100 0.033 0.000 0.906 111 R CB 1.572 31.916 30.300 0.073 0.000 1.197 111 R HN 0.412 nan 8.270 nan 0.000 0.463 112 W N 4.372 125.759 121.300 0.144 0.000 2.303 112 W HA 0.300 4.937 4.660 -0.039 0.000 0.318 112 W C 0.548 177.215 176.519 0.246 0.000 1.362 112 W CA -0.194 57.259 57.345 0.180 0.000 1.234 112 W CB 0.404 29.896 29.460 0.054 0.000 1.248 112 W HN 0.414 nan 8.180 nan 0.000 0.546 113 I N 0.971 121.793 120.570 0.420 0.000 2.785 113 I HA 0.615 4.764 4.170 -0.035 0.000 0.302 113 I C -0.205 175.969 176.117 0.096 0.000 1.069 113 I CA -1.695 59.746 61.300 0.235 0.000 1.045 113 I CB 1.686 39.696 38.000 0.017 0.000 1.236 113 I HN 0.231 nan 8.210 nan 0.000 0.429 114 R N 5.388 125.829 120.500 -0.098 0.000 2.298 114 R HA 0.600 4.919 4.340 -0.035 0.000 0.310 114 R C -0.557 175.617 176.300 -0.211 0.000 1.068 114 R CA -0.338 55.574 56.100 -0.312 0.000 0.957 114 R CB 0.803 30.913 30.300 -0.318 0.000 1.003 114 R HN 0.814 nan 8.270 nan 0.000 0.454 115 I N -1.991 118.466 120.570 -0.188 0.000 2.934 115 I HA 0.404 4.553 4.170 -0.035 0.000 0.306 115 I C -0.781 175.269 176.117 -0.112 0.000 1.110 115 I CA -1.290 59.920 61.300 -0.149 0.000 1.019 115 I CB 2.402 40.316 38.000 -0.144 0.000 1.227 115 I HN 0.163 nan 8.210 nan 0.000 0.434 116 D N 3.474 123.817 120.400 -0.095 0.000 2.343 116 D HA 0.204 4.822 4.640 -0.035 0.000 0.255 116 D C 0.784 177.047 176.300 -0.063 0.000 1.187 116 D CA 0.170 54.121 54.000 -0.081 0.000 0.875 116 D CB 1.659 42.410 40.800 -0.082 0.000 1.136 116 D HN 0.819 nan 8.370 nan 0.000 0.469 117 T N -1.014 113.515 114.554 -0.042 0.000 3.040 117 T HA 0.556 4.885 4.350 -0.035 0.000 0.266 117 T C 0.418 175.113 174.700 -0.009 0.000 1.005 117 T CA -0.307 61.788 62.100 -0.008 0.000 0.906 117 T CB 0.669 69.551 68.868 0.025 0.000 1.082 117 T HN 0.464 nan 8.240 nan 0.000 0.531 118 A N -0.235 122.569 122.820 -0.027 0.000 2.540 118 A HA 0.644 4.942 4.320 -0.035 0.000 0.291 118 A C -1.613 175.952 177.584 -0.031 0.000 1.083 118 A CA -0.822 51.202 52.037 -0.021 0.000 0.650 118 A CB 0.840 19.835 19.000 -0.010 0.000 1.292 118 A HN 0.395 nan 8.150 nan 0.000 0.435 119 c N 2.038 120.621 118.600 -0.028 0.000 2.291 119 c HA 0.731 5.280 4.570 -0.035 0.000 0.322 119 c C -0.159 173.914 174.090 -0.027 0.000 1.205 119 c CA 0.068 56.380 56.329 -0.030 0.000 1.495 119 c CB -0.996 41.496 42.510 -0.030 0.000 2.127 119 c HN 1.502 nan 8.230 nan 0.000 0.452 120 V N 4.081 123.977 119.914 -0.029 0.000 2.815 120 V HA 0.709 4.808 4.120 -0.035 0.000 0.314 120 V C 0.133 176.205 176.094 -0.037 0.000 1.064 120 V CA -0.716 61.565 62.300 -0.032 0.000 0.952 120 V CB 0.987 32.791 31.823 -0.032 0.000 1.020 120 V HN 0.903 nan 8.190 nan 0.000 0.439 121 c N 3.524 122.096 118.600 -0.046 0.000 2.388 121 c HA 0.788 5.337 4.570 -0.035 0.000 0.362 121 c C 0.595 174.647 174.090 -0.064 0.000 1.266 121 c CA 0.389 56.687 56.329 -0.053 0.000 2.028 121 c CB -0.123 42.348 42.510 -0.066 0.000 2.440 121 c HN 1.105 nan 8.230 nan 0.000 0.547 122 T N 7.086 121.609 114.554 -0.051 0.000 2.856 122 T HA 0.475 4.803 4.350 -0.035 0.000 0.283 122 T C -0.581 174.087 174.700 -0.053 0.000 1.008 122 T CA -0.374 61.693 62.100 -0.055 0.000 0.997 122 T CB 1.157 70.010 68.868 -0.024 0.000 0.992 122 T HN 0.590 nan 8.240 nan 0.000 0.454 123 L N 3.918 125.085 121.223 -0.092 0.000 2.259 123 L HA 0.358 4.677 4.340 -0.035 0.000 0.288 123 L C 0.737 177.667 176.870 0.101 0.000 1.051 123 L CA -0.493 54.313 54.840 -0.056 0.000 0.824 123 L CB 0.251 42.037 42.059 -0.456 0.000 1.206 123 L HN 0.609 nan 8.230 nan 0.000 0.429 124 L N 1.188 122.503 121.223 0.153 0.000 2.585 124 L HA 0.179 4.498 4.340 -0.035 0.000 0.226 124 L C 1.239 178.213 176.870 0.174 0.000 1.113 124 L CA 0.050 54.968 54.840 0.130 0.000 0.876 124 L CB -0.294 41.816 42.059 0.085 0.000 1.072 124 L HN 0.712 nan 8.230 nan 0.000 0.468 125 S N -0.056 115.819 115.700 0.292 0.000 3.137 125 S HA 0.886 5.334 4.470 -0.035 0.000 0.292 125 S C 0.279 174.900 174.600 0.036 0.000 1.041 125 S CA 0.072 58.395 58.200 0.206 0.000 0.956 125 S CB 1.643 64.981 63.200 0.230 0.000 1.360 125 S HN 0.056 nan 8.310 nan 0.000 0.690 126 R N 0.374 120.782 120.500 -0.155 0.000 2.418 126 R HA 0.483 4.802 4.340 -0.035 0.000 0.218 126 R C 0.204 176.358 176.300 -0.243 0.000 1.151 126 R CA 0.089 55.949 56.100 -0.400 0.000 1.221 126 R CB -1.304 28.805 30.300 -0.318 0.000 1.366 126 R HN 0.816 nan 8.270 nan 0.000 0.767 127 T N 0.000 114.460 114.554 -0.156 0.000 3.816 127 T HA 0.000 4.329 4.350 -0.035 0.000 0.228 127 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 127 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658