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 1qlf_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.154 176.117 0.062 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 1 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 2 Q N 4.418 124.276 119.800 0.095 0.000 2.269 2 Q HA 0.485 4.825 4.340 0.000 0.000 0.263 2 Q C -1.629 174.481 176.000 0.183 0.000 0.983 2 Q CA -0.760 55.155 55.803 0.187 0.000 0.777 2 Q CB 2.471 31.301 28.738 0.153 0.000 1.273 2 Q HN 0.406 nan 8.270 nan 0.000 0.440 3 R N 1.332 121.982 120.500 0.249 0.000 2.393 3 R HA 0.363 4.704 4.340 0.000 0.000 0.315 3 R C -0.223 176.165 176.300 0.147 0.000 0.952 3 R CA -0.691 55.517 56.100 0.179 0.000 0.842 3 R CB 1.877 32.280 30.300 0.171 0.000 1.163 3 R HN 0.343 nan 8.270 nan 0.000 0.450 4 T N 4.618 119.227 114.554 0.091 0.000 2.940 4 T HA 0.127 4.477 4.350 0.000 0.000 0.309 4 T C -1.901 172.790 174.700 -0.015 0.000 1.056 4 T CA -1.108 61.002 62.100 0.016 0.000 1.137 4 T CB 0.451 69.343 68.868 0.040 0.000 0.976 4 T HN 0.370 nan 8.240 nan 0.000 0.547 5 P HA 0.233 nan 4.420 nan 0.000 0.271 5 P C -0.877 176.425 177.300 0.003 0.000 1.216 5 P CA -0.295 62.778 63.100 -0.046 0.000 0.776 5 P CB 0.616 32.139 31.700 -0.294 0.000 0.881 6 K N 2.956 123.390 120.400 0.058 0.000 2.156 6 K HA 0.550 4.870 4.320 0.000 0.000 0.271 6 K C -0.068 176.555 176.600 0.038 0.000 0.995 6 K CA -0.600 55.716 56.287 0.049 0.000 0.890 6 K CB 0.842 33.379 32.500 0.062 0.000 1.073 6 K HN 0.455 nan 8.250 nan 0.000 0.454 7 I N 2.178 122.781 120.570 0.055 0.000 2.545 7 I HA 0.257 4.427 4.170 0.000 0.000 0.292 7 I C -0.651 175.557 176.117 0.151 0.000 1.040 7 I CA -0.792 60.556 61.300 0.081 0.000 1.068 7 I CB 2.066 40.090 38.000 0.039 0.000 1.251 7 I HN 0.381 nan 8.210 nan 0.000 0.424 8 Q N 4.985 124.935 119.800 0.251 0.000 2.274 8 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 8 Q C -1.488 174.798 176.000 0.477 0.000 1.015 8 Q CA -0.765 55.233 55.803 0.326 0.000 0.775 8 Q CB 3.510 32.431 28.738 0.305 0.000 1.256 8 Q HN 0.428 nan 8.270 nan 0.000 0.442 9 V N 3.642 123.809 119.914 0.421 0.000 2.398 9 V HA 0.633 4.753 4.120 0.000 0.000 0.286 9 V C -0.890 175.554 176.094 0.585 0.000 1.026 9 V CA -0.617 61.908 62.300 0.374 0.000 0.868 9 V CB 0.122 32.114 31.823 0.281 0.000 0.982 9 V HN 0.731 nan 8.190 nan 0.000 0.443 10 Y N 1.442 121.840 120.300 0.164 0.000 2.677 10 Y HA 0.730 5.279 4.550 -0.001 0.000 0.334 10 Y C -0.354 175.579 175.900 0.055 0.000 1.196 10 Y CA -1.487 56.759 58.100 0.244 0.000 1.059 10 Y CB 0.850 39.435 38.460 0.207 0.000 1.315 10 Y HN 0.559 nan 8.280 nan 0.000 0.455 11 S N 1.216 117.078 115.700 0.271 0.000 2.541 11 S HA 0.412 4.882 4.470 0.000 0.000 0.283 11 S C 0.917 175.605 174.600 0.147 0.000 1.196 11 S CA -0.426 57.845 58.200 0.118 0.000 1.062 11 S CB 2.110 65.504 63.200 0.322 0.000 1.009 11 S HN 1.050 nan 8.310 nan 0.000 0.502 12 R N 1.375 121.885 120.500 0.017 0.000 2.115 12 R HA -0.145 4.195 4.340 0.000 0.000 0.239 12 R C 0.276 176.481 176.300 -0.159 0.000 1.133 12 R CA 1.604 57.622 56.100 -0.137 0.000 0.935 12 R CB -0.334 29.766 30.300 -0.333 0.000 0.853 12 R HN 0.812 nan 8.270 nan 0.000 0.433 13 H N -0.167 119.004 119.070 0.169 0.000 2.559 13 H HA 0.322 4.879 4.556 0.002 0.000 0.343 13 H C -2.195 173.231 175.328 0.163 0.000 1.209 13 H CA -2.672 53.457 56.048 0.136 0.000 1.287 13 H CB 0.810 30.632 29.762 0.100 0.000 1.650 13 H HN 0.226 nan 8.280 nan 0.000 0.567 14 P HA 0.079 nan 4.420 nan 0.000 0.268 14 P C -0.331 177.103 177.300 0.224 0.000 1.204 14 P CA -0.217 63.015 63.100 0.221 0.000 0.768 14 P CB 0.398 32.188 31.700 0.151 0.000 0.842 15 A N 3.126 126.112 122.820 0.278 0.000 2.520 15 A HA 0.112 4.432 4.320 0.000 0.000 0.235 15 A C 0.379 178.052 177.584 0.149 0.000 1.065 15 A CA 0.321 52.521 52.037 0.272 0.000 0.764 15 A CB -0.345 18.950 19.000 0.492 0.000 1.002 15 A HN 0.672 nan 8.150 nan 0.000 0.502 16 E N 1.984 122.235 120.200 0.086 0.000 2.466 16 E HA 0.111 4.461 4.350 0.000 0.000 0.308 16 E C -1.168 175.437 176.600 0.008 0.000 0.933 16 E CA -0.698 55.728 56.400 0.042 0.000 0.800 16 E CB 0.412 30.125 29.700 0.022 0.000 1.434 16 E HN 0.748 nan 8.360 nan 0.000 0.389 17 N N 2.585 121.304 118.700 0.032 0.000 2.223 17 N HA -0.026 4.714 4.740 0.000 0.000 0.271 17 N C 1.010 176.514 175.510 -0.011 0.000 1.315 17 N CA 2.009 55.072 53.050 0.021 0.000 0.835 17 N CB 0.943 39.455 38.487 0.042 0.000 1.066 17 N HN 0.947 nan 8.380 nan 0.000 0.486 18 G N 1.093 109.871 108.800 -0.037 0.000 2.199 18 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 18 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 18 G C 0.043 174.902 174.900 -0.068 0.000 0.982 18 G CA 0.231 45.305 45.100 -0.044 0.000 0.632 18 G HN 0.495 nan 8.290 nan 0.000 0.529 19 K N 1.321 121.670 120.400 -0.085 0.000 2.240 19 K HA 0.659 4.979 4.320 0.000 0.000 0.271 19 K C 0.413 176.921 176.600 -0.153 0.000 1.018 19 K CA -0.140 56.093 56.287 -0.090 0.000 0.874 19 K CB 1.582 34.048 32.500 -0.057 0.000 1.098 19 K HN 0.157 nan 8.250 nan 0.000 0.458 20 S N 3.089 118.704 115.700 -0.143 0.000 2.563 20 S HA 0.050 4.520 4.470 0.000 0.000 0.294 20 S C 0.040 174.537 174.600 -0.172 0.000 1.279 20 S CA 0.144 58.226 58.200 -0.197 0.000 1.069 20 S CB -0.079 63.035 63.200 -0.143 0.000 0.828 20 S HN 0.634 nan 8.310 nan 0.000 0.497 21 N N 1.980 120.500 118.700 -0.299 0.000 3.387 21 N HA 0.549 5.289 4.740 0.000 0.000 0.322 21 N C -1.984 173.435 175.510 -0.152 0.000 1.588 21 N CA -0.572 52.414 53.050 -0.107 0.000 0.778 21 N CB 0.763 39.140 38.487 -0.182 0.000 1.883 21 N HN 0.490 nan 8.380 nan 0.000 0.628 22 F N 0.676 120.728 119.950 0.170 0.000 2.569 22 F HA 0.486 5.012 4.527 -0.001 0.000 0.312 22 F C -0.480 175.337 175.800 0.028 0.000 1.109 22 F CA -0.730 57.355 58.000 0.140 0.000 0.919 22 F CB 1.654 40.635 39.000 -0.030 0.000 1.211 22 F HN 0.212 nan 8.300 nan 0.000 0.446 23 L N 5.587 126.735 121.223 -0.126 0.000 2.265 23 L HA 0.541 4.881 4.340 0.000 0.000 0.289 23 L C -0.923 175.742 176.870 -0.341 0.000 1.033 23 L CA -0.192 54.246 54.840 -0.671 0.000 0.814 23 L CB 0.151 41.310 42.059 -1.501 0.000 1.203 23 L HN 0.443 nan 8.230 nan 0.000 0.423 24 N N 3.711 122.149 118.700 -0.437 0.000 2.443 24 N HA 0.504 5.244 4.740 0.000 0.000 0.293 24 N C -1.346 173.963 175.510 -0.334 0.000 1.159 24 N CA -0.392 52.419 53.050 -0.398 0.000 0.904 24 N CB 1.943 39.954 38.487 -0.793 0.000 1.214 24 N HN 0.615 nan 8.380 nan 0.000 0.513 25 c N 2.388 120.967 118.600 -0.036 0.000 2.522 25 c HA 0.370 4.940 4.570 0.000 0.000 0.344 25 c C -1.315 172.976 174.090 0.334 0.000 1.104 25 c CA -0.788 55.620 56.329 0.133 0.000 1.317 25 c CB -1.101 41.457 42.510 0.081 0.000 1.896 25 c HN 0.700 nan 8.230 nan 0.000 0.443 26 Y N 5.993 126.476 120.300 0.305 0.000 2.385 26 Y HA 0.630 5.181 4.550 0.001 0.000 0.341 26 Y C -0.497 175.577 175.900 0.289 0.000 0.965 26 Y CA -0.462 57.842 58.100 0.341 0.000 1.180 26 Y CB 1.020 39.722 38.460 0.403 0.000 1.139 26 Y HN 0.519 nan 8.280 nan 0.000 0.502 27 V N 7.252 127.205 119.914 0.064 0.000 2.350 27 V HA 0.512 4.632 4.120 0.000 0.000 0.276 27 V C -0.207 175.922 176.094 0.058 0.000 1.028 27 V CA -0.081 62.221 62.300 0.005 0.000 0.860 27 V CB 0.507 32.307 31.823 -0.039 0.000 0.990 27 V HN 0.878 nan 8.190 nan 0.000 0.453 28 S N 2.699 118.398 115.700 -0.001 0.000 2.806 28 S HA 0.836 5.306 4.470 0.000 0.000 0.306 28 S C 0.791 175.533 174.600 0.236 0.000 1.167 28 S CA -0.070 58.183 58.200 0.089 0.000 0.847 28 S CB 1.643 64.653 63.200 -0.316 0.000 1.216 28 S HN 1.992 nan 8.310 nan 0.000 0.532 29 G N 0.172 109.042 108.800 0.118 0.000 2.180 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 29 G C -0.157 174.836 174.900 0.155 0.000 0.989 29 G CA 0.843 46.006 45.100 0.105 0.000 0.692 29 G HN 1.467 nan 8.290 nan 0.000 0.526 30 F N -1.021 118.981 119.950 0.087 0.000 2.408 30 F HA 0.908 5.435 4.527 -0.000 0.000 0.325 30 F C 0.196 176.188 175.800 0.320 0.000 1.082 30 F CA -2.015 56.019 58.000 0.056 0.000 1.032 30 F CB 1.284 40.153 39.000 -0.218 0.000 1.259 30 F HN 0.195 nan 8.300 nan 0.000 0.503 31 H N 0.855 120.187 119.070 0.437 0.000 3.151 31 H HA 0.268 4.824 4.556 0.000 0.000 0.333 31 H C -3.038 172.561 175.328 0.452 0.000 1.093 31 H CA -1.375 54.944 56.048 0.452 0.000 1.342 31 H CB 2.812 32.719 29.762 0.243 0.000 1.983 31 H HN 0.481 nan 8.280 nan 0.000 0.503 32 P HA 0.006 nan 4.420 nan 0.000 0.282 32 P C 0.712 178.089 177.300 0.128 0.000 1.286 32 P CA 0.021 63.229 63.100 0.180 0.000 0.777 32 P CB 0.773 32.536 31.700 0.105 0.000 1.184 33 S N -2.587 112.923 115.700 -0.317 0.000 2.489 33 S HA -0.044 4.426 4.470 0.000 0.000 0.228 33 S C 0.532 175.114 174.600 -0.031 0.000 0.995 33 S CA 0.342 58.257 58.200 -0.475 0.000 0.934 33 S CB -0.945 61.539 63.200 -1.193 0.000 0.771 33 S HN 0.313 nan 8.310 nan 0.000 0.522 34 D N 1.624 121.993 120.400 -0.052 0.000 2.412 34 D HA 0.448 5.088 4.640 0.000 0.000 0.257 34 D C -0.640 175.654 176.300 -0.009 0.000 1.217 34 D CA 0.593 54.560 54.000 -0.056 0.000 0.897 34 D CB 0.268 41.005 40.800 -0.105 0.000 1.132 34 D HN 0.426 nan 8.370 nan 0.000 0.493 35 I N 1.536 122.090 120.570 -0.027 0.000 2.827 35 I HA 0.234 4.404 4.170 0.000 0.000 0.298 35 I C -1.223 174.812 176.117 -0.137 0.000 1.235 35 I CA -0.725 60.519 61.300 -0.094 0.000 1.021 35 I CB 2.042 39.830 38.000 -0.354 0.000 1.259 35 I HN 0.117 nan 8.210 nan 0.000 0.427 36 E N 6.049 126.149 120.200 -0.167 0.000 2.176 36 E HA 0.661 5.011 4.350 0.000 0.000 0.267 36 E C -1.961 174.469 176.600 -0.284 0.000 0.893 36 E CA -0.618 55.675 56.400 -0.179 0.000 0.761 36 E CB 1.998 31.623 29.700 -0.124 0.000 1.133 36 E HN 0.396 nan 8.360 nan 0.000 0.409 37 V N 4.330 123.991 119.914 -0.422 0.000 2.686 37 V HA 0.439 4.559 4.120 0.000 0.000 0.306 37 V C -0.784 174.999 176.094 -0.519 0.000 1.065 37 V CA -0.935 60.982 62.300 -0.638 0.000 0.894 37 V CB 2.062 33.074 31.823 -1.352 0.000 1.004 37 V HN 0.710 nan 8.190 nan 0.000 0.424 38 D N 3.263 123.470 120.400 -0.321 0.000 2.601 38 D HA 0.614 5.254 4.640 0.000 0.000 0.230 38 D C -0.969 175.255 176.300 -0.127 0.000 1.106 38 D CA -0.379 53.516 54.000 -0.175 0.000 0.873 38 D CB 3.049 43.786 40.800 -0.105 0.000 1.515 38 D HN 0.294 nan 8.370 nan 0.000 0.468 39 L N 1.439 122.623 121.223 -0.065 0.000 2.317 39 L HA 0.535 4.875 4.340 0.000 0.000 0.281 39 L C -0.404 176.460 176.870 -0.009 0.000 1.024 39 L CA -0.746 54.072 54.840 -0.037 0.000 0.810 39 L CB 1.282 43.319 42.059 -0.036 0.000 1.240 39 L HN 0.122 nan 8.230 nan 0.000 0.427 40 L N 3.075 124.305 121.223 0.011 0.000 2.342 40 L HA 0.575 4.915 4.340 0.000 0.000 0.271 40 L C -0.451 176.407 176.870 -0.019 0.000 1.008 40 L CA -0.722 54.117 54.840 -0.002 0.000 0.818 40 L CB 2.160 44.210 42.059 -0.016 0.000 1.296 40 L HN 0.489 nan 8.230 nan 0.000 0.427 41 K N 2.593 122.940 120.400 -0.088 0.000 2.450 41 K HA 0.297 4.618 4.320 0.000 0.000 0.257 41 K C -0.392 176.084 176.600 -0.207 0.000 0.953 41 K CA -0.472 55.647 56.287 -0.278 0.000 0.844 41 K CB 0.703 33.112 32.500 -0.152 0.000 1.103 41 K HN 0.661 nan 8.250 nan 0.000 0.429 42 N N 3.141 121.693 118.700 -0.246 0.000 2.721 42 N HA -0.221 4.519 4.740 0.000 0.000 0.249 42 N C 0.467 175.931 175.510 -0.076 0.000 1.072 42 N CA 1.490 54.461 53.050 -0.132 0.000 0.710 42 N CB -1.103 37.321 38.487 -0.106 0.000 0.993 42 N HN 1.118 nan 8.380 nan 0.000 0.547 43 G N -1.427 107.333 108.800 -0.067 0.000 2.179 43 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 43 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 43 G C -0.254 174.626 174.900 -0.034 0.000 0.977 43 G CA 0.616 45.693 45.100 -0.039 0.000 0.641 43 G HN 0.438 nan 8.290 nan 0.000 0.533 44 E N 0.024 120.200 120.200 -0.040 0.000 2.195 44 E HA 0.408 4.758 4.350 0.000 0.000 0.271 44 E C 0.438 177.024 176.600 -0.023 0.000 0.923 44 E CA -0.984 55.399 56.400 -0.028 0.000 0.790 44 E CB 1.492 31.178 29.700 -0.024 0.000 1.155 44 E HN 0.436 nan 8.360 nan 0.000 0.402 45 R N 3.054 123.543 120.500 -0.018 0.000 2.522 45 R HA 0.104 4.444 4.340 0.000 0.000 0.284 45 R C -0.077 176.221 176.300 -0.004 0.000 1.032 45 R CA -0.007 56.084 56.100 -0.015 0.000 1.049 45 R CB 0.137 30.426 30.300 -0.018 0.000 0.956 45 R HN 0.462 nan 8.270 nan 0.000 0.422 46 I N 4.987 125.559 120.570 0.003 0.000 2.395 46 I HA -0.000 4.170 4.170 0.000 0.000 0.289 46 I C 1.293 177.418 176.117 0.014 0.000 1.023 46 I CA -0.369 60.940 61.300 0.016 0.000 1.350 46 I CB 1.598 39.615 38.000 0.028 0.000 1.409 46 I HN 0.735 nan 8.210 nan 0.000 0.507 47 E N 5.312 125.521 120.200 0.015 0.000 2.028 47 E HA -0.115 4.235 4.350 0.000 0.000 0.190 47 E C 0.717 177.326 176.600 0.015 0.000 0.984 47 E CA 1.027 57.435 56.400 0.014 0.000 0.800 47 E CB -0.057 29.651 29.700 0.012 0.000 0.758 47 E HN 0.492 nan 8.360 nan 0.000 0.448 48 K N 1.974 122.382 120.400 0.013 0.000 2.737 48 K HA 0.204 4.524 4.320 0.000 0.000 0.251 48 K C -0.297 176.299 176.600 -0.006 0.000 1.280 48 K CA -0.102 56.189 56.287 0.007 0.000 1.219 48 K CB -0.221 32.287 32.500 0.014 0.000 1.587 48 K HN -0.172 nan 8.250 nan 0.000 0.279 49 V N 1.661 121.570 119.914 -0.008 0.000 2.448 49 V HA 0.261 4.381 4.120 0.000 0.000 0.295 49 V C 0.130 176.166 176.094 -0.096 0.000 1.025 49 V CA -0.811 61.467 62.300 -0.036 0.000 0.859 49 V CB 1.602 33.447 31.823 0.036 0.000 0.988 49 V HN 0.476 nan 8.190 nan 0.000 0.431 50 E N 2.936 122.930 120.200 -0.344 0.000 2.254 50 E HA 0.740 5.090 4.350 0.000 0.000 0.258 50 E C -1.161 174.974 176.600 -0.776 0.000 1.033 50 E CA -0.722 55.344 56.400 -0.557 0.000 0.893 50 E CB 1.991 31.320 29.700 -0.617 0.000 1.204 50 E HN 0.980 nan 8.360 nan 0.000 0.425 51 H N -2.802 115.882 119.070 -0.643 0.000 3.037 51 H HA 0.363 4.919 4.556 0.000 0.000 0.355 51 H C -0.928 174.272 175.328 -0.214 0.000 1.263 51 H CA -1.058 54.616 56.048 -0.624 0.000 1.129 51 H CB 0.563 29.532 29.762 -1.322 0.000 1.861 51 H HN 0.422 nan 8.280 nan 0.000 0.546 52 S N 0.344 116.090 115.700 0.076 0.000 2.608 52 S HA 0.184 4.654 4.470 0.000 0.000 0.261 52 S C -0.291 174.379 174.600 0.116 0.000 1.314 52 S CA -0.768 57.498 58.200 0.110 0.000 0.992 52 S CB 0.582 63.890 63.200 0.180 0.000 0.935 52 S HN 0.658 nan 8.310 nan 0.000 0.564 53 D N 0.618 121.060 120.400 0.070 0.000 2.255 53 D HA 0.249 4.889 4.640 0.000 0.000 0.249 53 D C 0.221 176.552 176.300 0.052 0.000 1.078 53 D CA -0.463 53.579 54.000 0.070 0.000 0.896 53 D CB 0.833 41.650 40.800 0.028 0.000 1.194 53 D HN 0.441 nan 8.370 nan 0.000 0.429 54 L N 1.988 123.246 121.223 0.059 0.000 2.667 54 L HA -0.117 4.223 4.340 0.000 0.000 0.296 54 L C -0.234 176.625 176.870 -0.019 0.000 1.252 54 L CA 1.114 55.977 54.840 0.040 0.000 0.891 54 L CB -0.145 41.934 42.059 0.034 0.000 1.141 54 L HN 0.339 nan 8.230 nan 0.000 0.501 55 S N 3.371 118.997 115.700 -0.123 0.000 2.656 55 S HA 0.829 5.299 4.470 0.000 0.000 0.273 55 S C -1.074 173.334 174.600 -0.321 0.000 1.168 55 S CA -0.288 57.699 58.200 -0.356 0.000 0.817 55 S CB 1.676 64.421 63.200 -0.757 0.000 1.146 55 S HN 0.627 nan 8.310 nan 0.000 0.475 56 F N -1.162 118.562 119.950 -0.376 0.000 2.685 56 F HA 0.915 5.442 4.527 0.000 0.000 0.315 56 F C -0.437 175.363 175.800 0.001 0.000 1.126 56 F CA -0.854 56.972 58.000 -0.291 0.000 0.950 56 F CB 0.679 39.345 39.000 -0.557 0.000 1.360 56 F HN 0.474 nan 8.300 nan 0.000 0.469 57 S N 0.242 116.148 115.700 0.343 0.000 2.768 57 S HA 0.397 4.868 4.470 0.000 0.000 0.300 57 S C 0.770 175.389 174.600 0.031 0.000 1.122 57 S CA -0.960 57.350 58.200 0.184 0.000 0.995 57 S CB 1.503 64.786 63.200 0.138 0.000 1.195 57 S HN 0.690 nan 8.310 nan 0.000 0.547 58 K N 1.156 121.491 120.400 -0.107 0.000 2.074 58 K HA -0.166 4.154 4.320 0.000 0.000 0.209 58 K C 1.053 177.364 176.600 -0.482 0.000 1.048 58 K CA 1.809 57.925 56.287 -0.285 0.000 0.926 58 K CB -0.358 32.031 32.500 -0.185 0.000 0.713 58 K HN 0.653 nan 8.250 nan 0.000 0.444 59 D N -1.336 118.911 120.400 -0.256 0.000 2.336 59 D HA -0.143 4.497 4.640 0.000 0.000 0.229 59 D C -0.094 176.171 176.300 -0.057 0.000 1.061 59 D CA 0.096 53.994 54.000 -0.170 0.000 0.875 59 D CB -0.495 40.291 40.800 -0.022 0.000 0.904 59 D HN 0.426 nan 8.370 nan 0.000 0.525 60 W N -0.006 121.252 121.300 -0.070 0.000 1.628 60 W HA -0.294 4.367 4.660 0.001 0.000 0.245 60 W C 0.454 176.746 176.519 -0.379 0.000 0.995 60 W CA 0.537 57.696 57.345 -0.310 0.000 0.424 60 W CB -2.501 26.750 29.460 -0.350 0.000 2.004 60 W HN 0.207 nan 8.180 nan 0.000 1.271 61 S N 0.931 116.626 115.700 -0.008 0.000 2.564 61 S HA 0.528 4.998 4.470 0.000 0.000 0.278 61 S C -0.134 174.300 174.600 -0.277 0.000 1.333 61 S CA -0.587 57.568 58.200 -0.075 0.000 1.048 61 S CB 0.689 63.906 63.200 0.027 0.000 0.900 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 1.966 121.698 119.950 -0.365 0.000 2.380 62 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 62 F C 0.268 175.643 175.800 -0.709 0.000 1.136 62 F CA -0.446 57.175 58.000 -0.631 0.000 1.171 62 F CB 0.657 39.057 39.000 -1.000 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N 0.025 120.260 120.300 -0.108 0.000 2.519 63 Y HA 0.800 5.350 4.550 0.001 0.000 0.336 63 Y C -2.093 173.961 175.900 0.256 0.000 1.089 63 Y CA -1.801 56.340 58.100 0.068 0.000 1.025 63 Y CB 0.793 39.255 38.460 0.004 0.000 1.318 63 Y HN 0.479 nan 8.280 nan 0.000 0.452 64 L N 3.784 125.319 121.223 0.520 0.000 2.359 64 L HA 0.687 5.027 4.340 0.000 0.000 0.256 64 L C -1.632 175.556 176.870 0.529 0.000 1.026 64 L CA -1.313 53.798 54.840 0.451 0.000 0.828 64 L CB 2.566 44.885 42.059 0.434 0.000 1.406 64 L HN 0.736 nan 8.230 nan 0.000 0.413 65 L N 1.104 122.597 121.223 0.451 0.000 2.372 65 L HA 0.533 4.874 4.340 0.000 0.000 0.274 65 L C -1.571 175.503 176.870 0.341 0.000 0.988 65 L CA -0.011 55.126 54.840 0.496 0.000 0.833 65 L CB 1.131 43.457 42.059 0.445 0.000 1.236 65 L HN 0.252 nan 8.230 nan 0.000 0.410 66 Y N 5.318 125.763 120.300 0.243 0.000 2.342 66 Y HA 0.644 5.193 4.550 -0.000 0.000 0.334 66 Y C -0.494 175.470 175.900 0.107 0.000 1.067 66 Y CA -0.026 58.142 58.100 0.114 0.000 1.128 66 Y CB 1.438 39.916 38.460 0.031 0.000 1.200 66 Y HN 0.611 nan 8.280 nan 0.000 0.464 67 Y N -1.292 119.075 120.300 0.112 0.000 2.609 67 Y HA 0.848 5.399 4.550 0.001 0.000 0.336 67 Y C -1.164 174.789 175.900 0.087 0.000 1.129 67 Y CA -1.235 56.891 58.100 0.044 0.000 1.040 67 Y CB 1.610 40.069 38.460 -0.002 0.000 1.310 67 Y HN 0.452 nan 8.280 nan 0.000 0.460 68 T N 1.611 116.312 114.554 0.245 0.000 2.889 68 T HA 0.222 4.572 4.350 0.000 0.000 0.315 68 T C -1.723 173.070 174.700 0.155 0.000 1.291 68 T CA -0.850 61.346 62.100 0.160 0.000 1.028 68 T CB 2.100 70.957 68.868 -0.018 0.000 1.235 68 T HN 0.790 nan 8.240 nan 0.000 0.491 69 E N 2.489 122.677 120.200 -0.019 0.000 2.313 69 E HA 0.496 4.847 4.350 0.000 0.000 0.276 69 E C -1.269 175.273 176.600 -0.097 0.000 1.031 69 E CA -0.320 55.799 56.400 -0.469 0.000 0.857 69 E CB 0.597 30.013 29.700 -0.474 0.000 1.040 69 E HN 0.525 nan 8.360 nan 0.000 0.408 70 F N -0.061 119.632 119.950 -0.428 0.000 2.741 70 F HA 0.458 4.986 4.527 0.003 0.000 0.311 70 F C -1.581 174.074 175.800 -0.242 0.000 1.149 70 F CA -1.132 56.692 58.000 -0.294 0.000 0.930 70 F CB 1.189 39.958 39.000 -0.386 0.000 1.312 70 F HN 0.076 nan 8.300 nan 0.000 0.450 71 T N 3.636 117.923 114.554 -0.446 0.000 2.842 71 T HA 0.503 4.853 4.350 0.000 0.000 0.308 71 T C -2.824 171.622 174.700 -0.422 0.000 1.041 71 T CA -1.177 60.636 62.100 -0.478 0.000 0.964 71 T CB 1.088 69.842 68.868 -0.190 0.000 0.972 71 T HN 0.362 nan 8.240 nan 0.000 0.460 72 P HA 0.209 nan 4.420 nan 0.000 0.266 72 P C -0.004 177.345 177.300 0.082 0.000 1.195 72 P CA -0.117 62.909 63.100 -0.123 0.000 0.768 72 P CB 0.441 32.123 31.700 -0.030 0.000 0.838 73 T N -2.079 112.618 114.554 0.238 0.000 2.907 73 T HA 0.315 4.665 4.350 0.000 0.000 0.290 73 T C 0.943 175.755 174.700 0.187 0.000 1.066 73 T CA -0.695 61.504 62.100 0.164 0.000 1.012 73 T CB 1.688 70.641 68.868 0.143 0.000 1.184 73 T HN 0.405 nan 8.240 nan 0.000 0.522 74 E N 0.413 120.684 120.200 0.118 0.000 2.072 74 E HA -0.083 4.267 4.350 0.000 0.000 0.191 74 E C 1.512 178.173 176.600 0.101 0.000 0.985 74 E CA 0.912 57.371 56.400 0.098 0.000 0.801 74 E CB 0.013 29.748 29.700 0.059 0.000 0.750 74 E HN 0.630 nan 8.360 nan 0.000 0.452 75 K N 0.257 120.712 120.400 0.092 0.000 2.379 75 K HA 0.062 4.382 4.320 0.000 0.000 0.194 75 K C -0.227 176.420 176.600 0.079 0.000 1.031 75 K CA -0.064 56.266 56.287 0.072 0.000 1.037 75 K CB 0.388 32.914 32.500 0.044 0.000 0.824 75 K HN 0.070 nan 8.250 nan 0.000 0.516 76 D N 3.116 123.589 120.400 0.122 0.000 2.383 76 D HA 0.034 4.674 4.640 0.000 0.000 0.252 76 D C -0.365 175.986 176.300 0.085 0.000 1.166 76 D CA 0.500 54.534 54.000 0.057 0.000 0.879 76 D CB 0.729 41.598 40.800 0.114 0.000 1.164 76 D HN 0.097 nan 8.370 nan 0.000 0.462 77 E N 2.256 122.415 120.200 -0.069 0.000 2.156 77 E HA 0.284 4.635 4.350 0.000 0.000 0.279 77 E C -0.625 175.897 176.600 -0.130 0.000 0.965 77 E CA -0.605 55.818 56.400 0.037 0.000 0.789 77 E CB 1.144 30.861 29.700 0.028 0.000 1.098 77 E HN 0.353 nan 8.360 nan 0.000 0.397 78 Y N 1.092 121.572 120.300 0.299 0.000 2.496 78 Y HA 0.690 5.240 4.550 0.000 0.000 0.331 78 Y C 0.316 176.308 175.900 0.154 0.000 1.140 78 Y CA -0.629 57.559 58.100 0.147 0.000 1.166 78 Y CB 2.016 40.447 38.460 -0.048 0.000 1.249 78 Y HN 0.620 nan 8.280 nan 0.000 0.479 79 A N 0.311 123.253 122.820 0.202 0.000 2.599 79 A HA 0.655 4.975 4.320 0.000 0.000 0.290 79 A C -1.916 175.706 177.584 0.062 0.000 1.101 79 A CA -0.726 51.393 52.037 0.137 0.000 0.674 79 A CB 1.020 20.074 19.000 0.089 0.000 1.277 79 A HN 0.807 nan 8.150 nan 0.000 0.419 80 c N 0.387 119.013 118.600 0.042 0.000 2.507 80 c HA 0.883 5.453 4.570 0.000 0.000 0.319 80 c C -0.172 173.898 174.090 -0.034 0.000 1.208 80 c CA -0.436 55.885 56.329 -0.014 0.000 1.619 80 c CB 0.934 43.441 42.510 -0.004 0.000 2.230 80 c HN 0.909 nan 8.230 nan 0.000 0.492 81 R N 4.303 124.755 120.500 -0.080 0.000 2.439 81 R HA 0.753 5.093 4.340 0.000 0.000 0.310 81 R C -1.808 174.412 176.300 -0.133 0.000 0.955 81 R CA -0.323 55.728 56.100 -0.082 0.000 0.853 81 R CB 1.496 31.755 30.300 -0.068 0.000 1.171 81 R HN 0.649 nan 8.270 nan 0.000 0.449 82 V N 4.254 124.098 119.914 -0.117 0.000 2.495 82 V HA 0.428 4.548 4.120 0.000 0.000 0.298 82 V C -0.530 175.501 176.094 -0.105 0.000 1.031 82 V CA -0.935 61.274 62.300 -0.152 0.000 0.871 82 V CB 1.806 33.529 31.823 -0.166 0.000 0.988 82 V HN 0.706 nan 8.190 nan 0.000 0.432 83 N N 2.501 121.136 118.700 -0.108 0.000 2.238 83 N HA 0.543 5.284 4.740 0.000 0.000 0.302 83 N C -1.348 174.159 175.510 -0.005 0.000 1.072 83 N CA -0.398 52.620 53.050 -0.053 0.000 0.792 83 N CB 1.787 40.237 38.487 -0.062 0.000 1.425 83 N HN 0.924 nan 8.380 nan 0.000 0.478 84 H N 1.677 120.687 119.070 -0.101 0.000 3.068 84 H HA 0.116 4.672 4.556 0.000 0.000 0.342 84 H C 0.051 175.357 175.328 -0.035 0.000 1.284 84 H CA -0.440 55.557 56.048 -0.086 0.000 1.181 84 H CB 1.450 31.145 29.762 -0.111 0.000 1.898 84 H HN 0.257 nan 8.280 nan 0.000 0.540 85 V N 3.064 122.720 119.914 -0.430 0.000 2.380 85 V HA -0.257 3.863 4.120 0.000 0.000 0.251 85 V C 2.245 178.345 176.094 0.010 0.000 1.063 85 V CA 3.393 65.576 62.300 -0.195 0.000 1.055 85 V CB -0.687 30.990 31.823 -0.244 0.000 0.657 85 V HN 0.916 nan 8.190 nan 0.000 0.455 86 T N -1.863 112.828 114.554 0.228 0.000 3.098 86 T HA 0.060 4.410 4.350 0.000 0.000 0.266 86 T C 0.574 175.354 174.700 0.133 0.000 1.145 86 T CA 0.458 62.691 62.100 0.221 0.000 1.092 86 T CB -0.576 68.469 68.868 0.295 0.000 0.908 86 T HN 0.410 nan 8.240 nan 0.000 0.526 87 L N 2.284 123.575 121.223 0.114 0.000 2.282 87 L HA 0.410 4.750 4.340 0.000 0.000 0.288 87 L C 1.632 178.520 176.870 0.030 0.000 1.033 87 L CA -0.634 54.241 54.840 0.059 0.000 0.807 87 L CB 1.672 43.759 42.059 0.046 0.000 1.209 87 L HN 0.173 nan 8.230 nan 0.000 0.423 88 S N 1.939 117.652 115.700 0.022 0.000 2.481 88 S HA -0.066 4.404 4.470 0.000 0.000 0.231 88 S C 0.411 175.013 174.600 0.003 0.000 0.996 88 S CA 0.364 58.570 58.200 0.011 0.000 0.942 88 S CB -0.079 63.127 63.200 0.011 0.000 0.768 88 S HN 0.778 nan 8.310 nan 0.000 0.520 89 Q N -0.956 118.846 119.800 0.003 0.000 2.578 89 Q HA 0.519 4.859 4.340 0.000 0.000 0.284 89 Q C -3.500 172.495 176.000 -0.008 0.000 0.960 89 Q CA -2.194 53.606 55.803 -0.004 0.000 0.809 89 Q CB 0.233 28.969 28.738 -0.004 0.000 1.462 89 Q HN -0.067 nan 8.270 nan 0.000 0.392 90 P HA -0.037 nan 4.420 nan 0.000 0.260 90 P C -1.232 176.056 177.300 -0.020 0.000 1.172 90 P CA 0.258 63.343 63.100 -0.026 0.000 0.760 90 P CB 0.330 32.012 31.700 -0.031 0.000 0.773 91 K N 4.887 125.272 120.400 -0.025 0.000 2.253 91 K HA 0.359 4.679 4.320 0.000 0.000 0.277 91 K C -0.749 175.839 176.600 -0.019 0.000 1.053 91 K CA -0.096 56.181 56.287 -0.017 0.000 0.892 91 K CB -0.171 32.318 32.500 -0.018 0.000 1.102 91 K HN 0.329 nan 8.250 nan 0.000 0.469 92 I N 4.813 125.380 120.570 -0.006 0.000 2.359 92 I HA 0.327 4.497 4.170 0.000 0.000 0.294 92 I C -0.692 175.439 176.117 0.023 0.000 0.987 92 I CA -1.328 59.973 61.300 0.002 0.000 1.225 92 I CB 1.816 39.819 38.000 0.004 0.000 1.366 92 I HN 0.229 nan 8.210 nan 0.000 0.466 93 V N 6.389 126.326 119.914 0.038 0.000 2.444 93 V HA 0.297 4.417 4.120 0.000 0.000 0.294 93 V C -0.010 176.147 176.094 0.104 0.000 1.022 93 V CA -0.982 61.359 62.300 0.068 0.000 0.850 93 V CB 1.664 33.535 31.823 0.079 0.000 0.992 93 V HN 0.652 nan 8.190 nan 0.000 0.426 94 K N 3.101 123.567 120.400 0.111 0.000 2.270 94 K HA 0.197 4.517 4.320 0.000 0.000 0.276 94 K C -0.487 176.256 176.600 0.239 0.000 1.023 94 K CA -0.410 55.970 56.287 0.155 0.000 0.955 94 K CB 1.113 33.676 32.500 0.106 0.000 0.975 94 K HN 0.679 nan 8.250 nan 0.000 0.471 95 W N 3.652 125.012 121.300 0.100 0.000 2.216 95 W HA 0.044 4.703 4.660 -0.002 0.000 0.326 95 W C -0.480 176.112 176.519 0.120 0.000 1.319 95 W CA -0.140 57.278 57.345 0.122 0.000 1.213 95 W CB 0.458 30.009 29.460 0.153 0.000 1.171 95 W HN 0.455 nan 8.180 nan 0.000 0.557 96 D N 5.607 125.845 120.400 -0.270 0.000 2.408 96 D HA 0.124 4.764 4.640 0.000 0.000 0.261 96 D C 1.380 177.318 176.300 -0.603 0.000 1.190 96 D CA -0.487 53.271 54.000 -0.404 0.000 0.910 96 D CB 0.623 41.346 40.800 -0.128 0.000 1.097 96 D HN 0.609 nan 8.370 nan 0.000 0.522 97 R N 1.839 121.661 120.500 -1.131 0.000 2.117 97 R HA -0.101 4.239 4.340 0.000 0.000 0.243 97 R C 0.180 176.343 176.300 -0.228 0.000 1.143 97 R CA 1.243 56.919 56.100 -0.707 0.000 0.968 97 R CB -0.157 29.657 30.300 -0.811 0.000 0.863 97 R HN 0.129 nan 8.270 nan 0.000 0.444 98 D N 0.654 120.924 120.400 -0.217 0.000 2.325 98 D HA 0.036 4.676 4.640 0.000 0.000 0.234 98 D C 0.623 176.886 176.300 -0.062 0.000 1.122 98 D CA 0.093 54.033 54.000 -0.099 0.000 0.850 98 D CB 0.079 40.826 40.800 -0.088 0.000 0.921 98 D HN 0.353 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.564 119.600 -0.060 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 99 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411