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 3m86_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPHMXXXXXX XXXXXXXXXX XAIHILTEKE DHATLHISFN DLIKIQLRTN DATA SEQUENCE PSTGYAWNIE YPTDTFSLSQ DTIKAEPXXX XXXXFPSIRE IQLKPLKVGT DATA SEQUENCE TTIKLGYSRP WEKGKEPLRS LTYSVVIR 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 -4 G C 0.000 174.917 174.900 0.028 0.000 0.946 -4 G CA 0.000 45.113 45.100 0.022 0.000 0.502 -3 P HA 0.431 nan 4.420 nan 0.000 0.281 -3 P C 0.663 178.001 177.300 0.063 0.000 1.281 -3 P CA -0.470 62.655 63.100 0.043 0.000 0.811 -3 P CB 1.444 33.158 31.700 0.023 0.000 1.154 -2 H N -0.027 119.041 119.070 -0.003 0.000 2.352 -2 H HA -0.040 4.532 4.556 0.028 0.000 0.299 -2 H C 1.043 176.373 175.328 0.003 0.000 1.097 -2 H CA 2.207 58.256 56.048 0.001 0.000 1.311 -2 H CB 0.090 29.849 29.762 -0.005 0.000 1.377 -2 H HN 0.518 nan 8.280 nan 0.000 0.504 18 I N 3.268 123.630 120.570 -0.347 0.000 2.362 18 I HA 0.373 4.561 4.170 0.029 0.000 0.289 18 I C -0.533 175.369 176.117 -0.360 0.000 0.994 18 I CA -0.416 60.726 61.300 -0.263 0.000 1.158 18 I CB 1.435 39.350 38.000 -0.141 0.000 1.315 18 I HN 0.591 nan 8.210 nan 0.000 0.451 19 H N 6.762 125.780 119.070 -0.087 0.000 2.488 19 H HA 0.416 4.988 4.556 0.027 0.000 0.322 19 H C -0.467 174.778 175.328 -0.139 0.000 1.078 19 H CA -0.699 55.287 56.048 -0.103 0.000 1.260 19 H CB 2.054 31.752 29.762 -0.108 0.000 1.425 19 H HN 0.275 nan 8.280 nan 0.000 0.471 20 I N 5.058 125.604 120.570 -0.041 0.000 2.304 20 I HA 0.086 4.274 4.170 0.029 0.000 0.291 20 I C 0.035 176.068 176.117 -0.141 0.000 1.018 20 I CA -0.496 60.746 61.300 -0.096 0.000 1.260 20 I CB 0.901 38.851 38.000 -0.082 0.000 1.390 20 I HN 0.301 nan 8.210 nan 0.000 0.475 21 L N 6.447 127.530 121.223 -0.233 0.000 2.307 21 L HA 0.552 4.909 4.340 0.029 0.000 0.284 21 L C 0.672 177.404 176.870 -0.230 0.000 1.023 21 L CA -0.126 54.504 54.840 -0.350 0.000 0.810 21 L CB 1.643 43.228 42.059 -0.789 0.000 1.231 21 L HN 0.725 nan 8.230 nan 0.000 0.423 22 T N -1.052 113.422 114.554 -0.132 0.000 2.724 22 T HA 0.394 4.761 4.350 0.029 0.000 0.274 22 T C 0.857 175.558 174.700 0.001 0.000 0.984 22 T CA -0.515 61.539 62.100 -0.077 0.000 1.024 22 T CB 1.342 70.170 68.868 -0.067 0.000 1.320 22 T HN 0.404 nan 8.240 nan 0.000 0.555 23 E N 0.362 120.533 120.200 -0.048 0.000 2.160 23 E HA 0.023 4.390 4.350 0.029 0.000 0.195 23 E C 2.416 179.024 176.600 0.013 0.000 0.991 23 E CA 1.933 58.312 56.400 -0.034 0.000 0.810 23 E CB -0.587 29.094 29.700 -0.030 0.000 0.742 23 E HN 0.774 nan 8.360 nan 0.000 0.466 24 K N 0.943 121.352 120.400 0.016 0.000 2.362 24 K HA -0.082 4.256 4.320 0.029 0.000 0.200 24 K C 1.469 178.102 176.600 0.055 0.000 1.046 24 K CA 1.419 57.722 56.287 0.027 0.000 0.952 24 K CB -0.447 32.060 32.500 0.012 0.000 0.753 24 K HN 0.061 nan 8.250 nan 0.000 0.466 25 E N 0.980 121.237 120.200 0.095 0.000 2.444 25 E HA 0.097 4.464 4.350 0.029 0.000 0.191 25 E C -0.330 176.419 176.600 0.249 0.000 1.041 25 E CA -0.330 56.158 56.400 0.146 0.000 0.883 25 E CB -0.036 29.698 29.700 0.057 0.000 1.024 25 E HN 0.538 nan 8.360 nan 0.000 0.470 26 D N 0.577 121.040 120.400 0.104 0.000 2.586 26 D HA -0.145 4.512 4.640 0.029 0.000 0.234 26 D C 0.281 176.554 176.300 -0.046 0.000 1.132 26 D CA 0.878 54.791 54.000 -0.146 0.000 0.860 26 D CB 0.211 40.902 40.800 -0.182 0.000 1.159 26 D HN 0.255 nan 8.370 nan 0.000 0.490 27 H N -0.452 118.618 119.070 -0.000 0.000 3.415 27 H HA -0.195 4.380 4.556 0.031 0.000 0.213 27 H C 0.208 175.572 175.328 0.060 0.000 1.091 27 H CA 0.922 56.983 56.048 0.021 0.000 1.182 27 H CB -1.875 27.892 29.762 0.009 0.000 1.160 27 H HN 0.468 nan 8.280 nan 0.000 0.319 28 A N 1.040 123.969 122.820 0.180 0.000 2.332 28 A HA 0.488 4.825 4.320 0.029 0.000 0.258 28 A C 0.681 178.324 177.584 0.097 0.000 1.087 28 A CA 0.459 52.574 52.037 0.131 0.000 0.802 28 A CB 0.514 19.578 19.000 0.106 0.000 1.042 28 A HN 0.218 nan 8.150 nan 0.000 0.489 29 T N 1.756 116.339 114.554 0.047 0.000 2.771 29 T HA 0.469 4.836 4.350 0.029 0.000 0.281 29 T C -0.643 173.995 174.700 -0.103 0.000 0.982 29 T CA -0.089 61.986 62.100 -0.041 0.000 0.978 29 T CB 0.710 69.544 68.868 -0.056 0.000 0.930 29 T HN 0.525 nan 8.240 nan 0.000 0.447 30 L N 4.439 125.548 121.223 -0.190 0.000 2.305 30 L HA 0.501 4.858 4.340 0.029 0.000 0.284 30 L C -0.957 175.712 176.870 -0.336 0.000 1.013 30 L CA -0.470 54.247 54.840 -0.205 0.000 0.819 30 L CB 0.666 42.591 42.059 -0.223 0.000 1.227 30 L HN 0.639 nan 8.230 nan 0.000 0.417 31 H N 5.922 124.921 119.070 -0.119 0.000 2.594 31 H HA 0.589 5.163 4.556 0.030 0.000 0.304 31 H C -0.127 175.092 175.328 -0.180 0.000 1.068 31 H CA -0.090 55.899 56.048 -0.099 0.000 1.308 31 H CB 0.795 30.531 29.762 -0.043 0.000 1.409 31 H HN 0.687 nan 8.280 nan 0.000 0.460 32 I N -0.831 119.686 120.570 -0.088 0.000 3.002 32 I HA 0.627 4.814 4.170 0.029 0.000 0.310 32 I C -0.247 175.893 176.117 0.039 0.000 1.087 32 I CA -1.095 60.137 61.300 -0.113 0.000 1.017 32 I CB 2.384 40.241 38.000 -0.239 0.000 1.226 32 I HN 0.457 nan 8.210 nan 0.000 0.443 33 S N 1.910 117.667 115.700 0.095 0.000 2.632 33 S HA 0.303 4.791 4.470 0.029 0.000 0.271 33 S C 0.593 175.256 174.600 0.105 0.000 1.260 33 S CA -0.391 57.872 58.200 0.105 0.000 1.010 33 S CB 0.755 64.013 63.200 0.096 0.000 0.965 33 S HN 0.659 nan 8.310 nan 0.000 0.534 34 F N 3.555 123.504 119.950 -0.002 0.000 2.161 34 F HA -0.113 4.433 4.527 0.033 0.000 0.300 34 F C 1.864 177.656 175.800 -0.014 0.000 1.089 34 F CA 2.064 60.054 58.000 -0.017 0.000 1.282 34 F CB -0.175 38.808 39.000 -0.028 0.000 1.010 34 F HN 0.782 nan 8.300 nan 0.000 0.485 35 N N -0.281 118.412 118.700 -0.011 0.000 2.322 35 N HA -0.004 4.753 4.740 0.029 0.000 0.216 35 N C -0.635 174.799 175.510 -0.127 0.000 1.144 35 N CA 0.082 53.062 53.050 -0.118 0.000 0.830 35 N CB -0.706 37.748 38.487 -0.055 0.000 1.034 35 N HN 0.210 nan 8.380 nan 0.000 0.484 36 D N 0.609 120.960 120.400 -0.082 0.000 2.432 36 D HA 0.465 5.122 4.640 0.029 0.000 0.258 36 D C 0.144 176.425 176.300 -0.032 0.000 1.146 36 D CA -0.299 53.694 54.000 -0.012 0.000 1.015 36 D CB 1.522 42.421 40.800 0.165 0.000 1.107 36 D HN -0.001 nan 8.370 nan 0.000 0.529 37 L N 0.386 121.610 121.223 0.002 0.000 2.341 37 L HA 0.529 4.886 4.340 0.029 0.000 0.267 37 L C -0.456 176.429 176.870 0.024 0.000 1.009 37 L CA -0.856 53.974 54.840 -0.016 0.000 0.819 37 L CB 1.949 43.977 42.059 -0.052 0.000 1.323 37 L HN 0.131 nan 8.230 nan 0.000 0.425 38 I N 1.989 122.531 120.570 -0.047 0.000 2.404 38 I HA 0.334 4.521 4.170 0.029 0.000 0.293 38 I C -0.450 175.578 176.117 -0.148 0.000 0.992 38 I CA -0.623 60.616 61.300 -0.102 0.000 1.149 38 I CB 1.675 39.539 38.000 -0.226 0.000 1.315 38 I HN 0.428 nan 8.210 nan 0.000 0.446 39 K N 7.319 127.638 120.400 -0.135 0.000 2.425 39 K HA 0.560 4.897 4.320 0.029 0.000 0.259 39 K C -0.945 175.554 176.600 -0.169 0.000 0.978 39 K CA -0.530 55.674 56.287 -0.138 0.000 0.883 39 K CB 2.026 34.464 32.500 -0.103 0.000 1.110 39 K HN 0.484 nan 8.250 nan 0.000 0.436 40 I N 3.237 123.697 120.570 -0.185 0.000 2.325 40 I HA 0.105 4.292 4.170 0.029 0.000 0.291 40 I C -0.065 175.952 176.117 -0.166 0.000 1.019 40 I CA -0.219 60.962 61.300 -0.198 0.000 1.302 40 I CB 0.968 38.858 38.000 -0.183 0.000 1.401 40 I HN 0.359 nan 8.210 nan 0.000 0.485 41 Q N 7.535 127.236 119.800 -0.164 0.000 2.339 41 Q HA 0.630 4.987 4.340 0.029 0.000 0.268 41 Q C -1.321 174.583 176.000 -0.161 0.000 1.027 41 Q CA -0.488 55.235 55.803 -0.133 0.000 0.759 41 Q CB 2.432 31.113 28.738 -0.095 0.000 1.244 41 Q HN 0.567 nan 8.270 nan 0.000 0.464 42 L N 1.680 122.789 121.223 -0.189 0.000 2.370 42 L HA 0.629 4.986 4.340 0.029 0.000 0.266 42 L C -0.257 176.594 176.870 -0.031 0.000 1.002 42 L CA -1.360 53.340 54.840 -0.232 0.000 0.818 42 L CB 1.618 43.258 42.059 -0.698 0.000 1.325 42 L HN 0.351 nan 8.230 nan 0.000 0.418 43 R N 0.846 121.371 120.500 0.042 0.000 2.539 43 R HA 0.578 4.936 4.340 0.029 0.000 0.275 43 R C -0.184 176.272 176.300 0.260 0.000 1.077 43 R CA -0.204 55.961 56.100 0.108 0.000 1.097 43 R CB 1.143 31.473 30.300 0.051 0.000 1.018 43 R HN 0.680 nan 8.270 nan 0.000 0.483 44 T N 0.481 115.169 114.554 0.223 0.000 2.853 44 T HA 0.304 4.672 4.350 0.029 0.000 0.311 44 T C -1.430 173.391 174.700 0.202 0.000 1.307 44 T CA -0.739 61.538 62.100 0.296 0.000 1.019 44 T CB 1.208 70.347 68.868 0.451 0.000 1.264 44 T HN 0.454 nan 8.240 nan 0.000 0.497 45 N N 2.818 121.668 118.700 0.249 0.000 2.716 45 N HA 0.388 5.145 4.740 0.029 0.000 0.253 45 N C -1.974 173.619 175.510 0.139 0.000 1.170 45 N CA -2.122 51.025 53.050 0.162 0.000 0.807 45 N CB 1.805 40.373 38.487 0.135 0.000 1.183 45 N HN 0.325 nan 8.380 nan 0.000 0.524 46 P HA -0.081 nan 4.420 nan 0.000 0.230 46 P C 1.090 178.396 177.300 0.010 0.000 1.158 46 P CA 0.735 63.859 63.100 0.038 0.000 0.769 46 P CB 0.203 31.921 31.700 0.030 0.000 0.807 47 S N -0.361 115.357 115.700 0.029 0.000 2.474 47 S HA -0.096 4.391 4.470 0.029 0.000 0.235 47 S C 1.760 176.368 174.600 0.013 0.000 0.997 47 S CA 1.596 59.804 58.200 0.013 0.000 0.949 47 S CB -1.732 61.481 63.200 0.022 0.000 0.766 47 S HN 0.318 nan 8.310 nan 0.000 0.517 48 T N -3.234 111.347 114.554 0.046 0.000 3.100 48 T HA 0.463 4.830 4.350 0.029 0.000 0.253 48 T C 1.717 176.401 174.700 -0.026 0.000 1.118 48 T CA 0.745 62.893 62.100 0.080 0.000 1.058 48 T CB -0.379 68.635 68.868 0.243 0.000 0.953 48 T HN 1.163 nan 8.240 nan 0.000 0.515 49 G N 0.300 109.037 108.800 -0.106 0.000 2.179 49 G HA2 -0.262 3.716 3.960 0.029 0.000 0.260 49 G HA3 -0.262 3.716 3.960 0.029 0.000 0.260 49 G C -0.078 174.582 174.900 -0.399 0.000 0.977 49 G CA 0.121 45.065 45.100 -0.259 0.000 0.641 49 G HN 0.628 nan 8.290 nan 0.000 0.533 50 Y N 1.096 121.200 120.300 -0.328 0.000 2.301 50 Y HA 0.574 5.138 4.550 0.024 0.000 0.328 50 Y C 0.747 176.292 175.900 -0.592 0.000 1.242 50 Y CA 0.535 58.260 58.100 -0.624 0.000 1.323 50 Y CB 1.511 39.317 38.460 -1.090 0.000 1.266 50 Y HN 0.639 nan 8.280 nan 0.000 0.527 51 A N 1.657 124.178 122.820 -0.498 0.000 2.606 51 A HA 0.579 4.916 4.320 0.029 0.000 0.293 51 A C -2.071 175.393 177.584 -0.201 0.000 1.082 51 A CA -0.957 50.930 52.037 -0.249 0.000 0.685 51 A CB 0.548 19.491 19.000 -0.094 0.000 1.284 51 A HN 0.791 nan 8.150 nan 0.000 0.408 52 W N 0.985 122.370 121.300 0.142 0.000 2.238 52 W HA 0.509 5.173 4.660 0.007 0.000 0.321 52 W C 0.445 177.011 176.519 0.079 0.000 1.293 52 W CA 0.601 58.047 57.345 0.169 0.000 1.204 52 W CB 0.956 30.521 29.460 0.176 0.000 1.167 52 W HN 0.744 nan 8.180 nan 0.000 0.553 53 N N 4.036 122.933 118.700 0.329 0.000 2.399 53 N HA 0.412 5.169 4.740 0.029 0.000 0.280 53 N C -1.615 174.015 175.510 0.200 0.000 1.008 53 N CA -0.565 52.602 53.050 0.195 0.000 0.894 53 N CB 0.930 39.481 38.487 0.107 0.000 1.273 53 N HN 0.472 nan 8.380 nan 0.000 0.486 54 I N 1.614 122.286 120.570 0.169 0.000 2.437 54 I HA 0.618 4.805 4.170 0.029 0.000 0.298 54 I C -0.292 175.893 176.117 0.113 0.000 0.984 54 I CA -0.327 61.077 61.300 0.173 0.000 1.214 54 I CB 1.190 39.323 38.000 0.222 0.000 1.365 54 I HN 0.625 nan 8.210 nan 0.000 0.469 55 E N 7.048 127.315 120.200 0.112 0.000 2.224 55 E HA 0.570 4.937 4.350 0.029 0.000 0.265 55 E C -1.847 174.828 176.600 0.126 0.000 0.878 55 E CA -0.423 55.990 56.400 0.021 0.000 0.759 55 E CB 1.766 31.481 29.700 0.025 0.000 1.164 55 E HN 0.586 nan 8.360 nan 0.000 0.414 56 Y N -0.884 119.464 120.300 0.080 0.000 2.638 56 Y HA 0.758 5.318 4.550 0.018 0.000 0.335 56 Y C -2.982 173.010 175.900 0.153 0.000 1.155 56 Y CA -3.314 54.868 58.100 0.137 0.000 1.046 56 Y CB 0.754 39.306 38.460 0.154 0.000 1.303 56 Y HN 0.320 nan 8.280 nan 0.000 0.460 57 P HA 0.178 nan 4.420 nan 0.000 0.276 57 P C 0.740 178.205 177.300 0.275 0.000 1.253 57 P CA -0.109 63.110 63.100 0.199 0.000 0.766 57 P CB 1.260 33.057 31.700 0.161 0.000 0.845 58 T N -1.615 113.010 114.554 0.118 0.000 3.007 58 T HA -0.160 4.207 4.350 0.029 0.000 0.270 58 T C 1.085 175.875 174.700 0.151 0.000 1.107 58 T CA 1.037 63.231 62.100 0.158 0.000 1.118 58 T CB -0.468 68.427 68.868 0.045 0.000 0.889 58 T HN 0.410 nan 8.240 nan 0.000 0.506 59 D N 0.703 121.162 120.400 0.098 0.000 2.355 59 D HA -0.008 4.649 4.640 0.029 0.000 0.218 59 D C 1.356 177.672 176.300 0.027 0.000 1.004 59 D CA 0.490 54.526 54.000 0.060 0.000 0.880 59 D CB -0.456 40.365 40.800 0.035 0.000 0.911 59 D HN 0.410 nan 8.370 nan 0.000 0.528 60 T N -1.223 113.340 114.554 0.014 0.000 3.018 60 T HA 0.219 4.586 4.350 0.029 0.000 0.246 60 T C -0.105 174.318 174.700 -0.461 0.000 1.026 60 T CA 0.102 62.074 62.100 -0.214 0.000 1.081 60 T CB 0.364 69.064 68.868 -0.279 0.000 0.970 60 T HN -0.010 nan 8.240 nan 0.000 0.475 61 F N 1.711 121.718 119.950 0.096 0.000 2.576 61 F HA 0.579 5.126 4.527 0.034 0.000 0.313 61 F C 0.084 175.908 175.800 0.040 0.000 1.078 61 F CA -1.374 56.603 58.000 -0.039 0.000 0.921 61 F CB 1.725 40.537 39.000 -0.314 0.000 1.232 61 F HN -0.141 nan 8.300 nan 0.000 0.459 62 S N 1.948 117.754 115.700 0.177 0.000 2.501 62 S HA 0.706 5.193 4.470 0.029 0.000 0.301 62 S C -1.042 173.595 174.600 0.061 0.000 1.096 62 S CA -0.803 57.481 58.200 0.140 0.000 1.063 62 S CB 1.758 65.012 63.200 0.090 0.000 1.042 62 S HN 0.677 nan 8.310 nan 0.000 0.494 63 L N 2.863 124.141 121.223 0.092 0.000 2.361 63 L HA 0.417 4.775 4.340 0.029 0.000 0.278 63 L C 0.859 177.742 176.870 0.022 0.000 1.113 63 L CA 0.599 55.460 54.840 0.035 0.000 0.849 63 L CB 0.679 42.803 42.059 0.109 0.000 1.155 63 L HN 0.866 nan 8.230 nan 0.000 0.452 64 S N 3.107 118.799 115.700 -0.013 0.000 2.427 64 S HA 0.124 4.611 4.470 0.029 0.000 0.224 64 S C 0.301 174.898 174.600 -0.005 0.000 1.047 64 S CA 0.321 58.516 58.200 -0.008 0.000 0.953 64 S CB 0.024 63.209 63.200 -0.025 0.000 0.824 64 S HN 0.760 nan 8.310 nan 0.000 0.502 65 Q N 0.201 119.994 119.800 -0.013 0.000 2.426 65 Q HA 0.382 4.739 4.340 0.029 0.000 0.278 65 Q C -2.638 173.359 176.000 -0.006 0.000 1.007 65 Q CA -0.520 55.279 55.803 -0.007 0.000 0.850 65 Q CB 1.884 30.614 28.738 -0.014 0.000 1.427 65 Q HN 0.050 nan 8.270 nan 0.000 0.391 66 D N 1.290 121.695 120.400 0.008 0.000 2.863 66 D HA 0.549 5.207 4.640 0.029 0.000 0.245 66 D C -1.675 174.635 176.300 0.017 0.000 1.211 66 D CA 0.069 54.078 54.000 0.015 0.000 0.888 66 D CB 2.266 43.087 40.800 0.034 0.000 1.483 66 D HN 0.502 nan 8.370 nan 0.000 0.533 67 T N 2.928 117.492 114.554 0.017 0.000 2.916 67 T HA 0.525 4.893 4.350 0.029 0.000 0.305 67 T C -0.598 174.121 174.700 0.031 0.000 1.119 67 T CA -0.546 61.565 62.100 0.018 0.000 1.008 67 T CB 1.329 70.202 68.868 0.007 0.000 1.129 67 T HN 0.385 nan 8.240 nan 0.000 0.480 68 I N 3.162 123.753 120.570 0.035 0.000 2.465 68 I HA 0.688 4.876 4.170 0.029 0.000 0.291 68 I C -0.998 175.139 176.117 0.033 0.000 1.014 68 I CA -0.592 60.736 61.300 0.046 0.000 1.093 68 I CB 1.044 39.080 38.000 0.059 0.000 1.267 68 I HN 0.732 nan 8.210 nan 0.000 0.431 69 K N 5.819 126.239 120.400 0.033 0.000 2.533 69 K HA 0.830 5.167 4.320 0.029 0.000 0.284 69 K C -1.600 175.014 176.600 0.024 0.000 1.025 69 K CA -0.946 55.354 56.287 0.023 0.000 0.900 69 K CB 1.586 34.094 32.500 0.014 0.000 1.519 69 K HN 0.472 nan 8.250 nan 0.000 0.432 70 A N 0.240 123.071 122.820 0.018 0.000 2.257 70 A HA 0.603 4.940 4.320 0.029 0.000 0.289 70 A C -0.301 177.290 177.584 0.012 0.000 1.095 70 A CA 0.074 52.121 52.037 0.017 0.000 0.836 70 A CB 0.432 19.441 19.000 0.014 0.000 1.111 70 A HN 0.877 nan 8.150 nan 0.000 0.497 71 E N 0.836 121.043 120.200 0.011 0.000 2.204 71 E HA 0.594 4.961 4.350 0.029 0.000 0.276 71 E C -1.997 174.605 176.600 0.004 0.000 0.974 71 E CA -1.689 54.715 56.400 0.007 0.000 0.815 71 E CB -0.757 28.947 29.700 0.007 0.000 1.119 71 E HN 0.732 nan 8.360 nan 0.000 0.393 81 P HA 0.384 nan 4.420 nan 0.000 0.264 81 P C 0.486 177.817 177.300 0.052 0.000 1.193 81 P CA 1.212 64.334 63.100 0.037 0.000 0.763 81 P CB 1.480 33.203 31.700 0.037 0.000 0.810 82 S N 1.323 117.056 115.700 0.055 0.000 2.911 82 S HA 0.295 4.782 4.470 0.029 0.000 0.261 82 S C 0.027 174.673 174.600 0.077 0.000 1.021 82 S CA -0.326 57.915 58.200 0.070 0.000 1.222 82 S CB -0.413 62.817 63.200 0.050 0.000 1.171 82 S HN 0.262 nan 8.310 nan 0.000 0.669 83 I N 2.096 122.707 120.570 0.067 0.000 2.466 83 I HA 0.561 4.748 4.170 0.029 0.000 0.289 83 I C -0.575 175.581 176.117 0.064 0.000 1.026 83 I CA -0.812 60.521 61.300 0.055 0.000 1.078 83 I CB 2.109 40.122 38.000 0.021 0.000 1.249 83 I HN -0.002 nan 8.210 nan 0.000 0.429 84 R N 5.471 126.015 120.500 0.074 0.000 2.294 84 R HA 0.438 4.796 4.340 0.029 0.000 0.319 84 R C -0.887 175.406 176.300 -0.010 0.000 0.984 84 R CA -0.258 55.884 56.100 0.069 0.000 0.861 84 R CB 1.084 31.482 30.300 0.164 0.000 1.104 84 R HN 0.655 nan 8.270 nan 0.000 0.451 85 E N 5.295 125.488 120.200 -0.010 0.000 2.224 85 E HA 0.346 4.713 4.350 0.029 0.000 0.265 85 E C -1.159 175.417 176.600 -0.040 0.000 0.878 85 E CA -0.620 55.754 56.400 -0.043 0.000 0.759 85 E CB 1.066 30.743 29.700 -0.039 0.000 1.164 85 E HN 0.615 nan 8.360 nan 0.000 0.414 86 I N 3.865 124.393 120.570 -0.069 0.000 2.436 86 I HA 0.236 4.423 4.170 0.029 0.000 0.289 86 I C -0.426 175.623 176.117 -0.112 0.000 1.010 86 I CA -0.651 60.608 61.300 -0.069 0.000 1.098 86 I CB 1.915 39.878 38.000 -0.062 0.000 1.266 86 I HN 0.408 nan 8.210 nan 0.000 0.434 87 Q N 6.867 126.607 119.800 -0.100 0.000 2.322 87 Q HA 0.683 5.040 4.340 0.029 0.000 0.265 87 Q C -1.276 174.634 176.000 -0.150 0.000 0.985 87 Q CA -0.685 55.047 55.803 -0.119 0.000 0.849 87 Q CB 2.858 31.550 28.738 -0.078 0.000 1.274 87 Q HN 0.528 nan 8.270 nan 0.000 0.449 88 L N 2.023 123.120 121.223 -0.209 0.000 2.362 88 L HA 0.585 4.942 4.340 0.029 0.000 0.271 88 L C -0.513 176.309 176.870 -0.079 0.000 1.002 88 L CA -0.820 53.877 54.840 -0.238 0.000 0.818 88 L CB 2.022 43.723 42.059 -0.596 0.000 1.298 88 L HN 0.420 nan 8.230 nan 0.000 0.420 89 K N 3.621 124.029 120.400 0.012 0.000 2.274 89 K HA 0.525 4.862 4.320 0.029 0.000 0.262 89 K C -2.631 173.992 176.600 0.038 0.000 0.961 89 K CA -1.738 54.549 56.287 -0.000 0.000 0.833 89 K CB 2.039 34.510 32.500 -0.048 0.000 1.102 89 K HN 0.135 nan 8.250 nan 0.000 0.436 90 P HA 0.023 nan 4.420 nan 0.000 0.268 90 P C -0.297 176.788 177.300 -0.359 0.000 1.205 90 P CA 0.001 62.903 63.100 -0.330 0.000 0.771 90 P CB 0.610 32.021 31.700 -0.482 0.000 0.858 91 L N 0.917 122.052 121.223 -0.146 0.000 2.749 91 L HA 0.302 4.659 4.340 0.029 0.000 0.242 91 L C 0.734 177.790 176.870 0.310 0.000 1.103 91 L CA 0.469 55.370 54.840 0.102 0.000 0.906 91 L CB 0.018 42.101 42.059 0.040 0.000 1.228 91 L HN 0.333 nan 8.230 nan 0.000 0.517 92 K N 0.184 120.723 120.400 0.232 0.000 2.536 92 K HA 0.505 4.842 4.320 0.029 0.000 0.269 92 K C -1.006 175.674 176.600 0.133 0.000 0.965 92 K CA -0.704 55.668 56.287 0.142 0.000 0.860 92 K CB 3.343 35.846 32.500 0.005 0.000 1.423 92 K HN -0.171 nan 8.250 nan 0.000 0.438 93 V N -1.530 118.410 119.914 0.043 0.000 2.863 93 V HA 0.968 5.105 4.120 0.029 0.000 0.307 93 V C 0.360 176.450 176.094 -0.006 0.000 1.061 93 V CA 0.261 62.584 62.300 0.037 0.000 1.024 93 V CB 0.766 32.585 31.823 -0.005 0.000 1.049 93 V HN 1.023 nan 8.190 nan 0.000 0.471 94 G N 1.410 110.209 108.800 -0.002 0.000 2.359 94 G HA2 0.268 4.245 3.960 0.029 0.000 0.303 94 G HA3 0.268 4.245 3.960 0.029 0.000 0.303 94 G C -0.643 174.254 174.900 -0.005 0.000 1.293 94 G CA -0.326 44.771 45.100 -0.006 0.000 0.964 94 G HN 1.061 nan 8.290 nan 0.000 0.531 95 T N 0.729 115.285 114.554 0.003 0.000 2.767 95 T HA 0.715 5.082 4.350 0.029 0.000 0.284 95 T C 0.121 174.835 174.700 0.024 0.000 0.973 95 T CA 0.511 62.615 62.100 0.008 0.000 0.996 95 T CB 1.523 70.398 68.868 0.011 0.000 0.927 95 T HN 0.882 nan 8.240 nan 0.000 0.456 96 T N 1.596 116.179 114.554 0.049 0.000 2.838 96 T HA 0.678 5.045 4.350 0.029 0.000 0.292 96 T C -1.175 173.605 174.700 0.133 0.000 1.113 96 T CA -0.462 61.696 62.100 0.096 0.000 1.008 96 T CB 1.783 70.721 68.868 0.118 0.000 1.259 96 T HN 0.511 nan 8.240 nan 0.000 0.520 97 T N 2.038 116.691 114.554 0.165 0.000 2.881 97 T HA 0.635 5.003 4.350 0.029 0.000 0.290 97 T C -0.774 174.039 174.700 0.188 0.000 1.000 97 T CA -0.407 61.782 62.100 0.147 0.000 0.978 97 T CB 0.700 69.627 68.868 0.099 0.000 0.997 97 T HN 0.469 nan 8.240 nan 0.000 0.443 98 I N 3.071 123.738 120.570 0.163 0.000 2.404 98 I HA 0.457 4.644 4.170 0.029 0.000 0.293 98 I C -0.061 176.088 176.117 0.053 0.000 0.992 98 I CA -0.792 60.597 61.300 0.148 0.000 1.149 98 I CB 1.544 39.618 38.000 0.123 0.000 1.315 98 I HN 0.317 nan 8.210 nan 0.000 0.446 99 K N 6.720 127.151 120.400 0.052 0.000 2.324 99 K HA 0.762 5.100 4.320 0.029 0.000 0.253 99 K C -1.458 175.159 176.600 0.028 0.000 0.932 99 K CA -0.704 55.575 56.287 -0.014 0.000 0.799 99 K CB 2.547 35.057 32.500 0.018 0.000 1.154 99 K HN 0.316 nan 8.250 nan 0.000 0.425 100 L N 0.774 122.001 121.223 0.007 0.000 2.370 100 L HA 0.678 5.035 4.340 0.029 0.000 0.266 100 L C 0.023 177.071 176.870 0.297 0.000 1.002 100 L CA -0.553 54.388 54.840 0.167 0.000 0.818 100 L CB 2.323 44.456 42.059 0.123 0.000 1.325 100 L HN 0.758 nan 8.230 nan 0.000 0.418 101 G N 0.028 109.047 108.800 0.364 0.000 2.591 101 G HA2 0.482 4.460 3.960 0.029 0.000 0.306 101 G HA3 0.482 4.460 3.960 0.029 0.000 0.306 101 G C -2.286 172.718 174.900 0.173 0.000 1.334 101 G CA -0.366 44.892 45.100 0.263 0.000 0.981 101 G HN 0.335 nan 8.290 nan 0.000 0.491 102 Y N 2.778 122.880 120.300 -0.330 0.000 2.385 102 Y HA 0.584 5.147 4.550 0.021 0.000 0.341 102 Y C 0.444 176.222 175.900 -0.202 0.000 0.965 102 Y CA -0.678 57.018 58.100 -0.672 0.000 1.180 102 Y CB 1.019 38.689 38.460 -1.318 0.000 1.139 102 Y HN 0.752 nan 8.280 nan 0.000 0.502 103 S N 5.110 120.661 115.700 -0.247 0.000 2.656 103 S HA 0.660 5.147 4.470 0.029 0.000 0.273 103 S C -1.354 173.075 174.600 -0.285 0.000 1.168 103 S CA -1.381 56.786 58.200 -0.055 0.000 0.817 103 S CB 1.790 64.965 63.200 -0.042 0.000 1.146 103 S HN 0.632 nan 8.310 nan 0.000 0.475 104 R N 1.318 121.555 120.500 -0.438 0.000 2.229 104 R HA 0.398 4.756 4.340 0.029 0.000 0.328 104 R C -1.679 174.460 176.300 -0.268 0.000 1.009 104 R CA -2.195 53.583 56.100 -0.537 0.000 0.864 104 R CB 0.908 30.800 30.300 -0.681 0.000 1.085 104 R HN 0.521 nan 8.270 nan 0.000 0.453 105 P HA -0.199 nan 4.420 nan 0.000 0.215 105 P C 0.434 177.787 177.300 0.087 0.000 1.163 105 P CA 1.545 64.569 63.100 -0.126 0.000 0.894 105 P CB 0.081 31.613 31.700 -0.281 0.000 0.791 106 W N 0.323 121.553 121.300 -0.118 0.000 3.256 106 W HA 0.255 4.940 4.660 0.041 0.000 0.269 106 W C 0.804 177.267 176.519 -0.093 0.000 1.310 106 W CA -0.803 56.488 57.345 -0.091 0.000 1.673 106 W CB -1.206 28.204 29.460 -0.082 0.000 1.115 106 W HN 0.121 nan 8.180 nan 0.000 0.686 107 E N 1.449 121.692 120.200 0.071 0.000 2.360 107 E HA 0.080 4.448 4.350 0.029 0.000 0.269 107 E C 0.017 176.627 176.600 0.017 0.000 1.022 107 E CA 0.359 56.764 56.400 0.008 0.000 0.887 107 E CB 0.606 30.262 29.700 -0.073 0.000 0.990 107 E HN -0.138 nan 8.360 nan 0.000 0.426 108 K N 1.527 121.934 120.400 0.012 0.000 2.207 108 K HA 0.413 4.750 4.320 0.029 0.000 0.255 108 K C 0.224 176.827 176.600 0.005 0.000 0.941 108 K CA -0.145 56.146 56.287 0.007 0.000 0.825 108 K CB 1.778 34.278 32.500 -0.000 0.000 1.119 108 K HN 0.759 nan 8.250 nan 0.000 0.430 109 G N 2.085 110.888 108.800 0.006 0.000 2.147 109 G HA2 -0.274 3.703 3.960 0.029 0.000 0.244 109 G HA3 -0.274 3.703 3.960 0.029 0.000 0.244 109 G C -0.421 174.486 174.900 0.011 0.000 1.005 109 G CA 0.203 45.307 45.100 0.007 0.000 0.713 109 G HN 0.498 nan 8.290 nan 0.000 0.515 110 K N -0.270 120.138 120.400 0.014 0.000 2.469 110 K HA 0.534 4.871 4.320 0.029 0.000 0.254 110 K C -0.481 176.134 176.600 0.025 0.000 0.939 110 K CA -1.048 55.252 56.287 0.022 0.000 0.812 110 K CB 1.845 34.363 32.500 0.029 0.000 1.301 110 K HN 0.071 nan 8.250 nan 0.000 0.433 111 E N 1.557 121.775 120.200 0.029 0.000 2.280 111 E HA 0.315 4.682 4.350 0.029 0.000 0.264 111 E C -2.291 174.334 176.600 0.041 0.000 1.064 111 E CA -2.033 54.386 56.400 0.031 0.000 0.900 111 E CB 0.298 30.015 29.700 0.029 0.000 1.123 111 E HN 0.316 nan 8.360 nan 0.000 0.418 112 P HA 0.050 nan 4.420 nan 0.000 0.266 112 P C 0.783 178.105 177.300 0.037 0.000 1.195 112 P CA 0.150 63.276 63.100 0.044 0.000 0.768 112 P CB 0.527 32.255 31.700 0.046 0.000 0.838 113 L N 1.050 122.288 121.223 0.025 0.000 2.141 113 L HA -0.053 4.304 4.340 0.029 0.000 0.209 113 L C 1.260 178.118 176.870 -0.021 0.000 1.094 113 L CA 1.349 56.179 54.840 -0.017 0.000 0.763 113 L CB -0.200 41.796 42.059 -0.105 0.000 0.908 113 L HN 0.370 nan 8.230 nan 0.000 0.437 114 R N -0.983 119.507 120.500 -0.017 0.000 2.686 114 R HA 0.473 4.830 4.340 0.029 0.000 0.283 114 R C -1.141 175.222 176.300 0.105 0.000 0.978 114 R CA -0.270 55.842 56.100 0.020 0.000 0.897 114 R CB 2.434 32.723 30.300 -0.019 0.000 1.192 114 R HN -0.122 nan 8.270 nan 0.000 0.457 115 S N 2.696 118.465 115.700 0.115 0.000 2.521 115 S HA 0.611 5.098 4.470 0.029 0.000 0.295 115 S C -0.718 173.896 174.600 0.025 0.000 1.098 115 S CA -0.712 57.554 58.200 0.109 0.000 0.999 115 S CB 1.610 64.842 63.200 0.054 0.000 1.034 115 S HN 0.319 nan 8.310 nan 0.000 0.483 116 L N 2.144 123.337 121.223 -0.049 0.000 2.362 116 L HA 0.702 5.059 4.340 0.029 0.000 0.271 116 L C -0.532 176.046 176.870 -0.486 0.000 1.002 116 L CA -0.574 54.056 54.840 -0.350 0.000 0.818 116 L CB 2.400 44.179 42.059 -0.466 0.000 1.298 116 L HN 0.544 nan 8.230 nan 0.000 0.420 117 T N 0.610 114.759 114.554 -0.675 0.000 2.921 117 T HA 0.613 4.980 4.350 0.029 0.000 0.297 117 T C -1.389 173.002 174.700 -0.516 0.000 1.013 117 T CA -0.595 61.208 62.100 -0.494 0.000 0.990 117 T CB 1.183 69.907 68.868 -0.240 0.000 1.023 117 T HN 0.143 nan 8.240 nan 0.000 0.447 118 Y N 0.692 120.946 120.300 -0.076 0.000 2.391 118 Y HA 0.642 5.206 4.550 0.024 0.000 0.341 118 Y C 0.457 176.340 175.900 -0.028 0.000 0.965 118 Y CA -1.145 56.915 58.100 -0.067 0.000 1.067 118 Y CB 2.072 40.474 38.460 -0.096 0.000 1.199 118 Y HN 0.565 nan 8.280 nan 0.000 0.450 119 S N 2.301 118.081 115.700 0.133 0.000 2.457 119 S HA 0.725 5.212 4.470 0.029 0.000 0.289 119 S C -1.112 173.493 174.600 0.008 0.000 1.163 119 S CA -0.466 57.773 58.200 0.066 0.000 1.078 119 S CB 0.196 63.415 63.200 0.033 0.000 0.987 119 S HN 0.427 nan 8.310 nan 0.000 0.482 120 V N 5.947 125.875 119.914 0.023 0.000 2.444 120 V HA 0.449 4.587 4.120 0.029 0.000 0.294 120 V C -0.487 175.581 176.094 -0.044 0.000 1.022 120 V CA -0.764 61.524 62.300 -0.019 0.000 0.850 120 V CB 1.777 33.666 31.823 0.110 0.000 0.992 120 V HN 0.713 nan 8.190 nan 0.000 0.426 121 V N 6.603 126.426 119.914 -0.153 0.000 2.350 121 V HA 0.463 4.600 4.120 0.029 0.000 0.276 121 V C -0.042 176.033 176.094 -0.032 0.000 1.028 121 V CA -0.268 61.974 62.300 -0.097 0.000 0.860 121 V CB 1.351 33.086 31.823 -0.147 0.000 0.990 121 V HN 0.674 nan 8.190 nan 0.000 0.453 122 I N 5.997 126.569 120.570 0.004 0.000 2.321 122 I HA 0.544 4.731 4.170 0.029 0.000 0.291 122 I C 0.337 176.495 176.117 0.068 0.000 0.998 122 I CA -0.205 61.117 61.300 0.036 0.000 1.227 122 I CB 1.088 39.100 38.000 0.019 0.000 1.368 122 I HN 0.604 nan 8.210 nan 0.000 0.466 123 R N 0.000 120.553 120.500 0.089 0.000 2.786 123 R HA 0.000 4.357 4.340 0.029 0.000 0.208 123 R CA 0.000 56.147 56.100 0.078 0.000 0.921 123 R CB 0.000 30.343 30.300 0.071 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535