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 3m17_1_D 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 0.000 176.130 176.117 0.021 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 2 Q N 2.258 122.108 119.800 0.084 0.000 2.333 2 Q HA 0.701 5.040 4.340 -0.002 0.000 0.267 2 Q C -1.158 174.961 176.000 0.197 0.000 1.012 2 Q CA -0.879 55.029 55.803 0.175 0.000 0.824 2 Q CB 3.011 31.832 28.738 0.139 0.000 1.290 2 Q HN 0.555 nan 8.270 nan 0.000 0.449 3 R N 0.907 121.588 120.500 0.301 0.000 2.480 3 R HA 0.365 4.704 4.340 -0.002 0.000 0.306 3 R C -0.459 176.014 176.300 0.289 0.000 0.958 3 R CA -0.524 55.730 56.100 0.257 0.000 0.861 3 R CB 2.128 32.575 30.300 0.245 0.000 1.171 3 R HN 0.419 nan 8.270 nan 0.000 0.445 4 T N 4.318 118.992 114.554 0.201 0.000 2.869 4 T HA 0.269 4.618 4.350 -0.002 0.000 0.295 4 T C -2.078 172.685 174.700 0.105 0.000 0.987 4 T CA -1.684 60.511 62.100 0.158 0.000 1.109 4 T CB 0.687 69.628 68.868 0.121 0.000 0.932 4 T HN 0.324 nan 8.240 nan 0.000 0.518 5 P HA 0.217 nan 4.420 nan 0.000 0.271 5 P C -0.824 176.490 177.300 0.025 0.000 1.218 5 P CA -0.398 62.710 63.100 0.014 0.000 0.780 5 P CB 0.593 32.119 31.700 -0.291 0.000 0.901 6 K N 2.929 123.362 120.400 0.055 0.000 2.201 6 K HA 0.434 4.753 4.320 -0.002 0.000 0.278 6 K C -0.635 175.964 176.600 -0.002 0.000 1.027 6 K CA -0.627 55.680 56.287 0.033 0.000 0.909 6 K CB 0.251 32.782 32.500 0.050 0.000 1.062 6 K HN 0.416 nan 8.250 nan 0.000 0.465 7 I N 4.330 124.910 120.570 0.017 0.000 2.389 7 I HA 0.208 4.377 4.170 -0.002 0.000 0.288 7 I C -0.606 175.563 176.117 0.086 0.000 0.999 7 I CA -0.612 60.699 61.300 0.017 0.000 1.129 7 I CB 1.878 39.873 38.000 -0.007 0.000 1.288 7 I HN 0.527 nan 8.210 nan 0.000 0.444 8 Q N 5.411 125.293 119.800 0.137 0.000 2.356 8 Q HA 0.705 5.044 4.340 -0.002 0.000 0.270 8 Q C -1.344 174.749 176.000 0.156 0.000 1.058 8 Q CA -0.950 54.996 55.803 0.238 0.000 0.802 8 Q CB 3.529 32.527 28.738 0.433 0.000 1.303 8 Q HN 0.387 nan 8.270 nan 0.000 0.444 9 V N 2.827 122.855 119.914 0.189 0.000 2.487 9 V HA 0.646 4.765 4.120 -0.002 0.000 0.298 9 V C -1.075 175.168 176.094 0.249 0.000 1.028 9 V CA -0.790 61.542 62.300 0.052 0.000 0.860 9 V CB 0.461 32.352 31.823 0.114 0.000 0.991 9 V HN 0.776 nan 8.190 nan 0.000 0.427 10 Y N 1.396 121.717 120.300 0.036 0.000 2.624 10 Y HA 0.766 5.315 4.550 -0.002 0.000 0.334 10 Y C -0.180 175.668 175.900 -0.087 0.000 1.155 10 Y CA -1.143 57.042 58.100 0.143 0.000 1.046 10 Y CB 1.131 39.701 38.460 0.183 0.000 1.316 10 Y HN 0.573 nan 8.280 nan 0.000 0.457 11 S N 1.552 117.437 115.700 0.308 0.000 2.616 11 S HA 0.419 4.888 4.470 -0.002 0.000 0.277 11 S C 0.756 175.517 174.600 0.267 0.000 1.234 11 S CA -0.811 57.506 58.200 0.195 0.000 1.028 11 S CB 2.077 65.517 63.200 0.401 0.000 0.988 11 S HN 0.942 nan 8.310 nan 0.000 0.522 12 R N 0.581 121.188 120.500 0.177 0.000 2.062 12 R HA -0.033 4.306 4.340 -0.002 0.000 0.231 12 R C 0.190 176.398 176.300 -0.152 0.000 1.136 12 R CA 1.186 57.286 56.100 -0.000 0.000 0.948 12 R CB -0.312 29.942 30.300 -0.077 0.000 0.845 12 R HN 0.763 nan 8.270 nan 0.000 0.430 13 H N -0.494 118.683 119.070 0.178 0.000 2.595 13 H HA 0.334 4.889 4.556 -0.002 0.000 0.346 13 H C -2.199 173.223 175.328 0.156 0.000 1.181 13 H CA -2.607 53.520 56.048 0.132 0.000 1.242 13 H CB 0.854 30.679 29.762 0.105 0.000 1.652 13 H HN 0.019 nan 8.280 nan 0.000 0.548 14 P HA -0.012 nan 4.420 nan 0.000 0.262 14 P C -0.674 176.751 177.300 0.208 0.000 1.182 14 P CA 0.078 63.298 63.100 0.200 0.000 0.761 14 P CB 0.250 32.030 31.700 0.134 0.000 0.795 15 A N 3.886 126.857 122.820 0.251 0.000 2.444 15 A HA 0.144 4.462 4.320 -0.002 0.000 0.273 15 A C 0.159 177.820 177.584 0.129 0.000 1.136 15 A CA 0.167 52.356 52.037 0.253 0.000 0.799 15 A CB -0.446 18.813 19.000 0.432 0.000 1.081 15 A HN 0.526 nan 8.150 nan 0.000 0.509 16 E N 2.810 123.050 120.200 0.067 0.000 2.216 16 E HA 0.173 4.521 4.350 -0.002 0.000 0.260 16 E C -0.914 175.683 176.600 -0.005 0.000 0.880 16 E CA -1.056 55.361 56.400 0.028 0.000 0.765 16 E CB 1.149 30.858 29.700 0.015 0.000 1.174 16 E HN 0.718 nan 8.360 nan 0.000 0.417 17 N N 1.385 120.089 118.700 0.007 0.000 2.292 17 N HA -0.020 4.718 4.740 -0.002 0.000 0.258 17 N C 1.115 176.610 175.510 -0.024 0.000 1.261 17 N CA 1.490 54.538 53.050 -0.003 0.000 0.845 17 N CB 0.717 39.212 38.487 0.014 0.000 1.064 17 N HN 0.934 nan 8.380 nan 0.000 0.471 18 G N 0.678 109.454 108.800 -0.040 0.000 2.205 18 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.261 18 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.261 18 G C 0.189 175.051 174.900 -0.063 0.000 0.980 18 G CA 0.667 45.742 45.100 -0.043 0.000 0.632 18 G HN 0.691 nan 8.290 nan 0.000 0.533 19 K N 1.033 121.382 120.400 -0.086 0.000 2.274 19 K HA 0.616 4.935 4.320 -0.002 0.000 0.262 19 K C 0.494 177.005 176.600 -0.148 0.000 0.961 19 K CA -0.178 56.055 56.287 -0.091 0.000 0.833 19 K CB 1.136 33.599 32.500 -0.062 0.000 1.102 19 K HN 0.080 nan 8.250 nan 0.000 0.436 20 S N 3.027 118.649 115.700 -0.131 0.000 2.558 20 S HA 0.069 4.537 4.470 -0.002 0.000 0.288 20 S C -0.358 174.159 174.600 -0.139 0.000 1.318 20 S CA 0.054 58.153 58.200 -0.168 0.000 1.056 20 S CB 0.131 63.263 63.200 -0.115 0.000 0.853 20 S HN 0.792 nan 8.310 nan 0.000 0.505 21 N N 1.087 119.661 118.700 -0.210 0.000 3.308 21 N HA 0.475 5.214 4.740 -0.002 0.000 0.276 21 N C -2.145 173.336 175.510 -0.049 0.000 1.533 21 N CA -0.574 52.472 53.050 -0.007 0.000 0.878 21 N CB 0.622 39.071 38.487 -0.064 0.000 1.566 21 N HN 0.466 nan 8.380 nan 0.000 0.546 22 F N 0.786 120.905 119.950 0.282 0.000 2.529 22 F HA 0.509 5.034 4.527 -0.002 0.000 0.320 22 F C -0.253 175.578 175.800 0.050 0.000 1.118 22 F CA -0.778 57.347 58.000 0.208 0.000 0.915 22 F CB 1.678 40.729 39.000 0.085 0.000 1.161 22 F HN 0.229 nan 8.300 nan 0.000 0.445 23 L N 5.355 126.464 121.223 -0.190 0.000 2.265 23 L HA 0.495 4.833 4.340 -0.002 0.000 0.289 23 L C -0.749 175.894 176.870 -0.378 0.000 1.033 23 L CA -0.241 54.168 54.840 -0.718 0.000 0.814 23 L CB 0.211 41.252 42.059 -1.697 0.000 1.203 23 L HN 0.433 nan 8.230 nan 0.000 0.423 24 N N 3.900 122.369 118.700 -0.385 0.000 2.456 24 N HA 0.278 5.017 4.740 -0.002 0.000 0.288 24 N C -1.093 174.155 175.510 -0.437 0.000 1.059 24 N CA -0.307 52.534 53.050 -0.349 0.000 0.946 24 N CB 1.719 39.897 38.487 -0.515 0.000 1.150 24 N HN 0.610 nan 8.380 nan 0.000 0.479 25 c N 4.135 122.629 118.600 -0.177 0.000 2.293 25 c HA 0.395 4.963 4.570 -0.002 0.000 0.323 25 c C -0.802 173.336 174.090 0.080 0.000 1.240 25 c CA -0.764 55.505 56.329 -0.100 0.000 1.497 25 c CB -1.432 41.046 42.510 -0.054 0.000 2.171 25 c HN 0.643 nan 8.230 nan 0.000 0.465 26 Y N 6.097 126.342 120.300 -0.091 0.000 2.353 26 Y HA 0.636 5.185 4.550 -0.002 0.000 0.340 26 Y C -0.504 175.486 175.900 0.150 0.000 0.972 26 Y CA -0.600 57.549 58.100 0.080 0.000 1.157 26 Y CB 1.144 39.699 38.460 0.158 0.000 1.157 26 Y HN 0.551 nan 8.280 nan 0.000 0.495 27 V N 6.023 125.838 119.914 -0.165 0.000 2.417 27 V HA 0.710 4.829 4.120 -0.002 0.000 0.291 27 V C -0.510 175.499 176.094 -0.141 0.000 1.024 27 V CA -0.456 61.757 62.300 -0.145 0.000 0.861 27 V CB 1.108 32.892 31.823 -0.066 0.000 0.985 27 V HN 0.829 nan 8.190 nan 0.000 0.436 28 S N 1.909 117.579 115.700 -0.050 0.000 2.579 28 S HA 0.773 5.242 4.470 -0.002 0.000 0.272 28 S C 0.235 174.953 174.600 0.197 0.000 1.141 28 S CA -0.092 58.123 58.200 0.025 0.000 0.843 28 S CB 1.759 64.776 63.200 -0.306 0.000 1.122 28 S HN 2.359 nan 8.310 nan 0.000 0.468 29 G N 1.008 109.877 108.800 0.116 0.000 2.298 29 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.287 29 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.287 29 G C -0.422 174.586 174.900 0.180 0.000 1.075 29 G CA 0.424 45.588 45.100 0.107 0.000 0.960 29 G HN 1.801 nan 8.290 nan 0.000 0.502 30 F N -1.325 118.695 119.950 0.116 0.000 2.577 30 F HA 0.912 5.439 4.527 -0.001 0.000 0.318 30 F C -0.280 175.695 175.800 0.290 0.000 1.065 30 F CA -1.939 56.105 58.000 0.072 0.000 0.929 30 F CB 1.735 40.583 39.000 -0.254 0.000 1.237 30 F HN 0.207 nan 8.300 nan 0.000 0.468 31 H N 1.705 121.039 119.070 0.441 0.000 3.026 31 H HA 0.374 4.929 4.556 -0.002 0.000 0.352 31 H C -2.998 172.611 175.328 0.469 0.000 1.090 31 H CA -1.476 54.845 56.048 0.454 0.000 1.268 31 H CB 3.383 33.306 29.762 0.268 0.000 1.816 31 H HN 0.495 nan 8.280 nan 0.000 0.518 32 P HA 0.054 nan 4.420 nan 0.000 0.297 32 P C 0.645 178.005 177.300 0.100 0.000 1.303 32 P CA -0.123 63.039 63.100 0.103 0.000 0.753 32 P CB 0.920 32.678 31.700 0.098 0.000 1.281 33 S N -2.780 112.718 115.700 -0.337 0.000 2.478 33 S HA 0.013 4.482 4.470 -0.002 0.000 0.222 33 S C 0.511 175.056 174.600 -0.093 0.000 1.008 33 S CA 0.098 57.953 58.200 -0.575 0.000 0.928 33 S CB -0.826 61.549 63.200 -1.375 0.000 0.781 33 S HN 0.291 nan 8.310 nan 0.000 0.518 34 D N 1.849 122.222 120.400 -0.045 0.000 2.434 34 D HA 0.381 5.020 4.640 -0.002 0.000 0.252 34 D C -0.561 175.785 176.300 0.077 0.000 1.185 34 D CA 0.624 54.617 54.000 -0.011 0.000 0.886 34 D CB 0.734 41.509 40.800 -0.041 0.000 1.148 34 D HN 0.409 nan 8.370 nan 0.000 0.483 35 I N 1.552 122.129 120.570 0.012 0.000 2.722 35 I HA 0.133 4.301 4.170 -0.002 0.000 0.292 35 I C -1.426 174.635 176.117 -0.094 0.000 1.267 35 I CA -0.640 60.625 61.300 -0.057 0.000 1.036 35 I CB 2.085 39.897 38.000 -0.313 0.000 1.281 35 I HN -0.021 nan 8.210 nan 0.000 0.423 36 E N 5.410 125.533 120.200 -0.128 0.000 2.176 36 E HA 0.638 4.987 4.350 -0.002 0.000 0.267 36 E C -1.446 174.996 176.600 -0.264 0.000 0.893 36 E CA -0.350 55.954 56.400 -0.160 0.000 0.761 36 E CB 2.342 31.974 29.700 -0.113 0.000 1.133 36 E HN 0.278 nan 8.360 nan 0.000 0.409 37 V N 3.595 123.241 119.914 -0.448 0.000 2.588 37 V HA 0.487 4.605 4.120 -0.002 0.000 0.304 37 V C -0.786 174.949 176.094 -0.599 0.000 1.042 37 V CA -0.856 61.062 62.300 -0.636 0.000 0.877 37 V CB 2.061 33.226 31.823 -1.098 0.000 0.996 37 V HN 0.604 nan 8.190 nan 0.000 0.425 38 D N 3.561 123.746 120.400 -0.359 0.000 2.738 38 D HA 0.595 5.233 4.640 -0.002 0.000 0.237 38 D C -0.868 175.329 176.300 -0.171 0.000 1.123 38 D CA -0.336 53.523 54.000 -0.235 0.000 0.856 38 D CB 2.986 43.700 40.800 -0.144 0.000 1.552 38 D HN 0.290 nan 8.370 nan 0.000 0.480 39 L N 1.570 122.723 121.223 -0.117 0.000 2.307 39 L HA 0.463 4.802 4.340 -0.002 0.000 0.282 39 L C -0.332 176.529 176.870 -0.016 0.000 1.051 39 L CA -0.624 54.176 54.840 -0.068 0.000 0.804 39 L CB 1.077 43.092 42.059 -0.075 0.000 1.197 39 L HN 0.114 nan 8.230 nan 0.000 0.431 40 L N 4.058 125.292 121.223 0.019 0.000 2.313 40 L HA 0.493 4.832 4.340 -0.002 0.000 0.283 40 L C -0.153 176.736 176.870 0.033 0.000 1.013 40 L CA -0.508 54.344 54.840 0.019 0.000 0.816 40 L CB 1.612 43.670 42.059 -0.003 0.000 1.236 40 L HN 0.497 nan 8.230 nan 0.000 0.419 41 K N 4.290 124.676 120.400 -0.024 0.000 2.334 41 K HA 0.217 4.535 4.320 -0.002 0.000 0.265 41 K C -0.398 176.098 176.600 -0.174 0.000 1.039 41 K CA -0.402 55.772 56.287 -0.189 0.000 0.920 41 K CB 0.437 32.909 32.500 -0.048 0.000 1.160 41 K HN 0.644 nan 8.250 nan 0.000 0.451 42 N N 3.196 121.762 118.700 -0.223 0.000 2.727 42 N HA -0.216 4.523 4.740 -0.002 0.000 0.249 42 N C 0.547 176.016 175.510 -0.068 0.000 1.048 42 N CA 1.396 54.371 53.050 -0.125 0.000 0.714 42 N CB -1.252 37.171 38.487 -0.106 0.000 0.959 42 N HN 1.092 nan 8.380 nan 0.000 0.544 43 G N -1.501 107.266 108.800 -0.055 0.000 2.199 43 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.254 43 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.254 43 G C -0.070 174.813 174.900 -0.028 0.000 0.982 43 G CA 0.694 45.774 45.100 -0.032 0.000 0.632 43 G HN 0.503 nan 8.290 nan 0.000 0.529 44 E N 0.411 120.592 120.200 -0.032 0.000 2.204 44 E HA 0.634 4.982 4.350 -0.002 0.000 0.276 44 E C 0.723 177.315 176.600 -0.014 0.000 0.974 44 E CA -0.777 55.610 56.400 -0.021 0.000 0.815 44 E CB 0.566 30.256 29.700 -0.018 0.000 1.119 44 E HN 0.327 nan 8.360 nan 0.000 0.393 45 R N 2.403 122.894 120.500 -0.014 0.000 2.585 45 R HA 0.103 4.442 4.340 -0.002 0.000 0.275 45 R C -0.125 176.176 176.300 0.001 0.000 1.018 45 R CA 0.234 56.326 56.100 -0.014 0.000 1.072 45 R CB 0.191 30.480 30.300 -0.019 0.000 0.953 45 R HN 0.495 nan 8.270 nan 0.000 0.419 46 I N 2.927 123.501 120.570 0.007 0.000 2.371 46 I HA 0.052 4.221 4.170 -0.002 0.000 0.290 46 I C 1.751 177.875 176.117 0.012 0.000 1.028 46 I CA 0.139 61.453 61.300 0.022 0.000 1.345 46 I CB 1.631 39.652 38.000 0.035 0.000 1.407 46 I HN 0.796 nan 8.210 nan 0.000 0.501 47 E N 5.013 125.223 120.200 0.016 0.000 2.016 47 E HA -0.074 4.274 4.350 -0.002 0.000 0.190 47 E C 1.529 178.138 176.600 0.015 0.000 0.985 47 E CA 1.432 57.840 56.400 0.013 0.000 0.802 47 E CB -0.353 29.355 29.700 0.014 0.000 0.762 47 E HN 0.634 nan 8.360 nan 0.000 0.448 48 K N 0.891 121.302 120.400 0.018 0.000 2.110 48 K HA 0.552 4.870 4.320 -0.002 0.000 0.260 48 K C -0.552 176.052 176.600 0.008 0.000 1.126 48 K CA 0.089 56.386 56.287 0.016 0.000 1.005 48 K CB -0.241 32.274 32.500 0.025 0.000 1.336 48 K HN 0.314 nan 8.250 nan 0.000 0.369 49 V N 3.122 123.035 119.914 -0.002 0.000 2.483 49 V HA 0.315 4.434 4.120 -0.002 0.000 0.297 49 V C -0.141 175.902 176.094 -0.085 0.000 1.027 49 V CA -0.945 61.342 62.300 -0.022 0.000 0.855 49 V CB 1.516 33.364 31.823 0.042 0.000 0.995 49 V HN 0.885 nan 8.190 nan 0.000 0.424 50 E N 2.595 122.595 120.200 -0.333 0.000 2.267 50 E HA 0.645 4.994 4.350 -0.002 0.000 0.258 50 E C -1.149 175.029 176.600 -0.703 0.000 1.074 50 E CA -0.621 55.449 56.400 -0.550 0.000 0.915 50 E CB 1.996 31.276 29.700 -0.701 0.000 1.186 50 E HN 0.952 nan 8.360 nan 0.000 0.439 51 H N -2.564 116.159 119.070 -0.579 0.000 2.996 51 H HA 0.375 4.929 4.556 -0.002 0.000 0.368 51 H C -0.882 174.379 175.328 -0.112 0.000 1.185 51 H CA -0.919 54.835 56.048 -0.489 0.000 1.160 51 H CB 0.878 30.067 29.762 -0.954 0.000 1.820 51 H HN 0.388 nan 8.280 nan 0.000 0.547 52 S N 1.165 116.972 115.700 0.177 0.000 2.661 52 S HA 0.238 4.707 4.470 -0.002 0.000 0.265 52 S C -0.256 174.445 174.600 0.168 0.000 1.225 52 S CA -0.774 57.507 58.200 0.135 0.000 0.986 52 S CB 0.564 63.849 63.200 0.141 0.000 1.008 52 S HN 0.702 nan 8.310 nan 0.000 0.565 53 D N 0.476 120.930 120.400 0.090 0.000 2.449 53 D HA 0.135 4.774 4.640 -0.002 0.000 0.236 53 D C -0.200 176.127 176.300 0.044 0.000 1.149 53 D CA 0.191 54.236 54.000 0.075 0.000 0.878 53 D CB 0.096 40.908 40.800 0.021 0.000 1.198 53 D HN 0.495 nan 8.370 nan 0.000 0.446 54 L N 1.854 123.095 121.223 0.031 0.000 2.369 54 L HA 0.175 4.514 4.340 -0.002 0.000 0.279 54 L C 0.366 177.209 176.870 -0.045 0.000 1.108 54 L CA 0.377 55.212 54.840 -0.008 0.000 0.852 54 L CB 0.442 42.495 42.059 -0.009 0.000 1.169 54 L HN 0.247 nan 8.230 nan 0.000 0.452 55 S N 3.411 118.943 115.700 -0.280 0.000 2.740 55 S HA 0.786 5.255 4.470 -0.002 0.000 0.300 55 S C -0.932 173.385 174.600 -0.471 0.000 1.147 55 S CA -0.591 57.359 58.200 -0.417 0.000 0.871 55 S CB 1.415 64.263 63.200 -0.587 0.000 1.173 55 S HN 0.394 nan 8.310 nan 0.000 0.510 56 F N -0.420 119.345 119.950 -0.309 0.000 2.640 56 F HA 0.891 5.417 4.527 -0.002 0.000 0.324 56 F C -0.062 175.764 175.800 0.044 0.000 1.077 56 F CA -0.853 57.023 58.000 -0.206 0.000 0.965 56 F CB 0.869 39.605 39.000 -0.440 0.000 1.351 56 F HN 0.401 nan 8.300 nan 0.000 0.487 57 S N -0.256 115.610 115.700 0.278 0.000 2.718 57 S HA 0.297 4.766 4.470 -0.002 0.000 0.292 57 S C 0.983 175.558 174.600 -0.042 0.000 1.125 57 S CA -0.745 57.524 58.200 0.115 0.000 1.013 57 S CB 1.641 64.898 63.200 0.094 0.000 1.192 57 S HN 0.566 nan 8.310 nan 0.000 0.535 58 K N 1.531 121.853 120.400 -0.129 0.000 2.103 58 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 58 K C 1.268 177.651 176.600 -0.362 0.000 1.048 58 K CA 1.777 57.908 56.287 -0.260 0.000 0.930 58 K CB -0.958 31.448 32.500 -0.157 0.000 0.716 58 K HN 0.817 nan 8.250 nan 0.000 0.444 59 D N -2.538 117.767 120.400 -0.160 0.000 2.352 59 D HA -0.108 4.531 4.640 -0.002 0.000 0.232 59 D C 0.217 176.574 176.300 0.096 0.000 1.055 59 D CA 0.106 54.086 54.000 -0.034 0.000 0.891 59 D CB -0.521 40.300 40.800 0.035 0.000 0.897 59 D HN 0.599 nan 8.370 nan 0.000 0.529 60 W N -0.017 121.259 121.300 -0.039 0.000 1.828 60 W HA -0.278 4.381 4.660 -0.002 0.000 0.253 60 W C 0.263 176.592 176.519 -0.316 0.000 1.019 60 W CA 0.515 57.722 57.345 -0.230 0.000 0.447 60 W CB -2.533 26.734 29.460 -0.321 0.000 2.033 60 W HN 0.200 nan 8.180 nan 0.000 1.268 61 S N 0.672 116.384 115.700 0.020 0.000 2.565 61 S HA 0.575 5.043 4.470 -0.002 0.000 0.276 61 S C -0.162 174.332 174.600 -0.176 0.000 1.326 61 S CA -0.628 57.553 58.200 -0.032 0.000 1.045 61 S CB 0.750 63.980 63.200 0.051 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 2.176 121.944 119.950 -0.304 0.000 2.382 62 F HA 0.497 5.023 4.527 -0.002 0.000 0.331 62 F C 0.363 175.789 175.800 -0.624 0.000 1.121 62 F CA -0.458 57.204 58.000 -0.563 0.000 1.183 62 F CB 0.615 39.047 39.000 -0.948 0.000 1.207 62 F HN 0.755 nan 8.300 nan 0.000 0.555 63 Y N 0.431 120.689 120.300 -0.069 0.000 2.581 63 Y HA 0.843 5.391 4.550 -0.002 0.000 0.345 63 Y C -1.880 174.184 175.900 0.274 0.000 1.036 63 Y CA -1.733 56.425 58.100 0.096 0.000 1.042 63 Y CB 1.477 40.033 38.460 0.160 0.000 1.289 63 Y HN 0.582 nan 8.280 nan 0.000 0.471 64 L N 3.317 124.845 121.223 0.508 0.000 2.513 64 L HA 0.525 4.864 4.340 -0.002 0.000 0.261 64 L C -2.066 175.090 176.870 0.477 0.000 0.945 64 L CA -1.029 54.046 54.840 0.391 0.000 0.848 64 L CB 2.432 44.690 42.059 0.332 0.000 1.334 64 L HN 0.864 nan 8.230 nan 0.000 0.407 65 L N 3.588 125.047 121.223 0.395 0.000 2.313 65 L HA 0.538 4.877 4.340 -0.002 0.000 0.283 65 L C -1.441 175.564 176.870 0.226 0.000 1.013 65 L CA 0.073 55.150 54.840 0.396 0.000 0.816 65 L CB 1.303 43.559 42.059 0.328 0.000 1.236 65 L HN 0.372 nan 8.230 nan 0.000 0.419 66 Y N 4.843 125.271 120.300 0.213 0.000 2.387 66 Y HA 0.611 5.161 4.550 -0.001 0.000 0.336 66 Y C -0.713 175.277 175.900 0.150 0.000 1.067 66 Y CA -0.102 58.072 58.100 0.123 0.000 1.114 66 Y CB 1.602 40.069 38.460 0.012 0.000 1.208 66 Y HN 0.570 nan 8.280 nan 0.000 0.458 67 Y N -0.903 119.471 120.300 0.125 0.000 2.571 67 Y HA 0.752 5.301 4.550 -0.002 0.000 0.341 67 Y C -1.053 174.917 175.900 0.118 0.000 1.076 67 Y CA -1.271 56.867 58.100 0.063 0.000 1.029 67 Y CB 1.743 40.225 38.460 0.037 0.000 1.308 67 Y HN 0.501 nan 8.280 nan 0.000 0.461 68 T N 1.391 116.076 114.554 0.219 0.000 2.933 68 T HA 0.253 4.602 4.350 -0.002 0.000 0.305 68 T C -1.641 173.128 174.700 0.116 0.000 1.092 68 T CA -0.678 61.503 62.100 0.136 0.000 1.008 68 T CB 1.565 70.422 68.868 -0.018 0.000 1.102 68 T HN 0.878 nan 8.240 nan 0.000 0.469 69 E N 3.292 123.480 120.200 -0.021 0.000 2.290 69 E HA 0.480 4.829 4.350 -0.002 0.000 0.277 69 E C -0.980 175.568 176.600 -0.086 0.000 1.035 69 E CA -0.359 55.769 56.400 -0.454 0.000 0.873 69 E CB 0.331 29.771 29.700 -0.432 0.000 1.029 69 E HN 0.446 nan 8.360 nan 0.000 0.419 70 F N 0.725 120.446 119.950 -0.383 0.000 2.686 70 F HA 0.471 4.996 4.527 -0.003 0.000 0.311 70 F C -1.510 174.187 175.800 -0.172 0.000 1.128 70 F CA -1.269 56.595 58.000 -0.227 0.000 0.946 70 F CB 1.369 40.197 39.000 -0.285 0.000 1.336 70 F HN 0.063 nan 8.300 nan 0.000 0.457 71 T N 4.310 118.636 114.554 -0.379 0.000 2.893 71 T HA 0.448 4.797 4.350 -0.002 0.000 0.324 71 T C -2.783 171.678 174.700 -0.398 0.000 1.082 71 T CA -1.109 60.733 62.100 -0.430 0.000 0.983 71 T CB 1.028 69.796 68.868 -0.167 0.000 1.005 71 T HN 0.453 nan 8.240 nan 0.000 0.475 72 P HA 0.233 nan 4.420 nan 0.000 0.269 72 P C -0.131 177.200 177.300 0.051 0.000 1.209 72 P CA -0.137 62.881 63.100 -0.138 0.000 0.776 72 P CB 0.626 32.291 31.700 -0.058 0.000 0.876 73 T N -2.415 112.255 114.554 0.192 0.000 2.887 73 T HA 0.299 4.648 4.350 -0.002 0.000 0.292 73 T C 0.927 175.707 174.700 0.134 0.000 1.087 73 T CA -0.527 61.648 62.100 0.125 0.000 1.009 73 T CB 1.801 70.733 68.868 0.106 0.000 1.203 73 T HN 0.235 nan 8.240 nan 0.000 0.518 74 E N 0.364 120.611 120.200 0.078 0.000 2.150 74 E HA 0.058 4.407 4.350 -0.002 0.000 0.193 74 E C 2.147 178.780 176.600 0.055 0.000 0.985 74 E CA 1.843 58.276 56.400 0.055 0.000 0.814 74 E CB -0.343 29.375 29.700 0.030 0.000 0.752 74 E HN 0.776 nan 8.360 nan 0.000 0.466 75 K N 0.246 120.681 120.400 0.059 0.000 2.354 75 K HA 0.107 4.426 4.320 -0.002 0.000 0.194 75 K C 0.250 176.875 176.600 0.042 0.000 1.045 75 K CA 0.581 56.892 56.287 0.040 0.000 1.026 75 K CB -0.048 32.467 32.500 0.025 0.000 0.866 75 K HN 0.051 nan 8.250 nan 0.000 0.530 76 D N 1.902 122.350 120.400 0.080 0.000 2.348 76 D HA 0.354 4.992 4.640 -0.002 0.000 0.253 76 D C -0.066 176.248 176.300 0.023 0.000 1.161 76 D CA 0.353 54.367 54.000 0.022 0.000 0.876 76 D CB 1.173 42.021 40.800 0.080 0.000 1.160 76 D HN 0.585 nan 8.370 nan 0.000 0.459 77 E N 2.334 122.465 120.200 -0.115 0.000 2.231 77 E HA 0.490 4.839 4.350 -0.002 0.000 0.277 77 E C -1.195 175.285 176.600 -0.200 0.000 0.999 77 E CA -0.542 55.841 56.400 -0.028 0.000 0.827 77 E CB 1.108 30.803 29.700 -0.007 0.000 1.101 77 E HN 0.437 nan 8.360 nan 0.000 0.393 78 Y N -0.627 119.824 120.300 0.251 0.000 2.512 78 Y HA 0.735 5.285 4.550 -0.000 0.000 0.348 78 Y C 0.349 176.348 175.900 0.164 0.000 0.990 78 Y CA -0.317 57.895 58.100 0.188 0.000 1.033 78 Y CB 2.746 41.314 38.460 0.180 0.000 1.259 78 Y HN 0.898 nan 8.280 nan 0.000 0.461 79 A N 0.637 123.588 122.820 0.218 0.000 2.609 79 A HA 0.696 5.014 4.320 -0.002 0.000 0.291 79 A C -1.882 175.729 177.584 0.046 0.000 1.096 79 A CA -0.728 51.386 52.037 0.128 0.000 0.684 79 A CB 1.202 20.250 19.000 0.081 0.000 1.282 79 A HN 0.816 nan 8.150 nan 0.000 0.412 80 c N 0.822 119.432 118.600 0.017 0.000 2.379 80 c HA 0.824 5.393 4.570 -0.002 0.000 0.323 80 c C 0.055 174.114 174.090 -0.053 0.000 1.262 80 c CA -0.476 55.828 56.329 -0.042 0.000 1.581 80 c CB 0.428 42.906 42.510 -0.054 0.000 2.221 80 c HN 0.874 nan 8.230 nan 0.000 0.497 81 R N 4.843 125.290 120.500 -0.088 0.000 2.310 81 R HA 0.727 5.066 4.340 -0.002 0.000 0.324 81 R C -1.818 174.403 176.300 -0.132 0.000 0.955 81 R CA -0.288 55.760 56.100 -0.088 0.000 0.830 81 R CB 1.125 31.380 30.300 -0.075 0.000 1.154 81 R HN 0.621 nan 8.270 nan 0.000 0.458 82 V N 5.026 124.869 119.914 -0.117 0.000 2.487 82 V HA 0.365 4.483 4.120 -0.002 0.000 0.298 82 V C -0.553 175.475 176.094 -0.111 0.000 1.028 82 V CA -0.943 61.267 62.300 -0.150 0.000 0.860 82 V CB 1.838 33.561 31.823 -0.166 0.000 0.991 82 V HN 0.797 nan 8.190 nan 0.000 0.427 83 N N 3.767 122.398 118.700 -0.115 0.000 2.392 83 N HA 0.505 5.244 4.740 -0.002 0.000 0.283 83 N C -1.056 174.443 175.510 -0.018 0.000 1.003 83 N CA -0.373 52.637 53.050 -0.066 0.000 0.892 83 N CB 1.820 40.263 38.487 -0.073 0.000 1.193 83 N HN 0.828 nan 8.380 nan 0.000 0.487 84 H N 0.301 119.300 119.070 -0.118 0.000 3.042 84 H HA 0.069 4.624 4.556 -0.002 0.000 0.346 84 H C 0.743 176.041 175.328 -0.051 0.000 1.294 84 H CA -0.526 55.458 56.048 -0.107 0.000 1.141 84 H CB 1.938 31.612 29.762 -0.147 0.000 1.872 84 H HN 0.220 nan 8.280 nan 0.000 0.541 85 V N 0.698 120.266 119.914 -0.577 0.000 2.759 85 V HA -0.137 3.982 4.120 -0.002 0.000 0.256 85 V C 1.909 177.906 176.094 -0.162 0.000 1.080 85 V CA 2.076 64.184 62.300 -0.320 0.000 1.101 85 V CB -1.373 30.269 31.823 -0.303 0.000 0.698 85 V HN 0.799 nan 8.190 nan 0.000 0.477 86 T N -1.417 113.087 114.554 -0.082 0.000 3.085 86 T HA 0.223 4.572 4.350 -0.002 0.000 0.263 86 T C 0.584 175.330 174.700 0.077 0.000 1.127 86 T CA 0.424 62.579 62.100 0.091 0.000 1.103 86 T CB -0.555 68.466 68.868 0.254 0.000 0.921 86 T HN 0.469 nan 8.240 nan 0.000 0.510 87 L N 1.773 123.031 121.223 0.058 0.000 2.324 87 L HA 0.419 4.758 4.340 -0.002 0.000 0.274 87 L C 1.084 177.956 176.870 0.004 0.000 1.012 87 L CA -0.601 54.260 54.840 0.035 0.000 0.859 87 L CB 1.614 43.696 42.059 0.039 0.000 1.224 87 L HN 0.008 nan 8.230 nan 0.000 0.429 88 S N 1.548 117.249 115.700 0.001 0.000 2.419 88 S HA -0.139 4.330 4.470 -0.002 0.000 0.235 88 S C 0.542 175.135 174.600 -0.011 0.000 1.019 88 S CA 1.100 59.295 58.200 -0.008 0.000 0.982 88 S CB -0.215 62.983 63.200 -0.004 0.000 0.789 88 S HN 0.760 nan 8.310 nan 0.000 0.490 89 Q N 0.269 120.064 119.800 -0.007 0.000 2.397 89 Q HA 0.550 4.889 4.340 -0.002 0.000 0.275 89 Q C -3.265 172.727 176.000 -0.013 0.000 1.090 89 Q CA -2.561 53.235 55.803 -0.012 0.000 0.809 89 Q CB 1.193 29.926 28.738 -0.009 0.000 1.362 89 Q HN -0.078 nan 8.270 nan 0.000 0.431 90 P HA -0.052 nan 4.420 nan 0.000 0.268 90 P C -0.852 176.434 177.300 -0.023 0.000 1.208 90 P CA -0.246 62.837 63.100 -0.029 0.000 0.777 90 P CB 0.775 32.451 31.700 -0.039 0.000 0.875 91 K N 2.870 123.253 120.400 -0.029 0.000 2.240 91 K HA 0.453 4.772 4.320 -0.002 0.000 0.271 91 K C -0.272 176.313 176.600 -0.025 0.000 1.018 91 K CA -0.661 55.614 56.287 -0.020 0.000 0.874 91 K CB -0.270 32.219 32.500 -0.019 0.000 1.098 91 K HN 0.387 nan 8.250 nan 0.000 0.458 92 I N 3.655 124.218 120.570 -0.011 0.000 2.362 92 I HA 0.407 4.576 4.170 -0.002 0.000 0.289 92 I C -0.552 175.574 176.117 0.015 0.000 0.994 92 I CA -1.063 60.234 61.300 -0.005 0.000 1.158 92 I CB 2.084 40.083 38.000 -0.003 0.000 1.315 92 I HN 0.244 nan 8.210 nan 0.000 0.451 93 V N 5.231 125.161 119.914 0.025 0.000 2.378 93 V HA 0.249 4.368 4.120 -0.002 0.000 0.288 93 V C 0.164 176.312 176.094 0.091 0.000 1.016 93 V CA -0.839 61.493 62.300 0.054 0.000 0.840 93 V CB 1.567 33.424 31.823 0.056 0.000 0.994 93 V HN 0.571 nan 8.190 nan 0.000 0.431 94 K N 3.237 123.698 120.400 0.102 0.000 2.298 94 K HA 0.144 4.463 4.320 -0.002 0.000 0.280 94 K C -0.462 176.273 176.600 0.224 0.000 1.032 94 K CA -0.653 55.721 56.287 0.144 0.000 0.958 94 K CB 0.871 33.429 32.500 0.098 0.000 0.978 94 K HN 0.686 nan 8.250 nan 0.000 0.472 95 W N 4.189 125.535 121.300 0.078 0.000 2.446 95 W HA 0.096 4.754 4.660 -0.003 0.000 0.316 95 W C -0.037 176.544 176.519 0.103 0.000 1.376 95 W CA -0.782 56.619 57.345 0.092 0.000 1.300 95 W CB 0.002 29.526 29.460 0.107 0.000 1.351 95 W HN 0.604 nan 8.180 nan 0.000 0.530 96 D N 5.937 126.286 120.400 -0.086 0.000 2.339 96 D HA 0.032 4.671 4.640 -0.002 0.000 0.241 96 D C 1.545 177.452 176.300 -0.654 0.000 1.183 96 D CA -0.257 53.579 54.000 -0.273 0.000 0.859 96 D CB 0.794 41.559 40.800 -0.060 0.000 1.067 96 D HN 0.660 nan 8.370 nan 0.000 0.484 97 R N 2.438 122.379 120.500 -0.932 0.000 2.237 97 R HA -0.126 4.213 4.340 -0.002 0.000 0.219 97 R C 0.316 176.424 176.300 -0.320 0.000 1.080 97 R CA 1.541 56.951 56.100 -1.150 0.000 0.995 97 R CB -0.122 29.577 30.300 -1.002 0.000 0.875 97 R HN 0.240 nan 8.270 nan 0.000 0.462 98 D N -1.101 119.193 120.400 -0.177 0.000 2.424 98 D HA 0.115 4.753 4.640 -0.002 0.000 0.220 98 D C 0.164 176.483 176.300 0.032 0.000 1.150 98 D CA -0.414 53.570 54.000 -0.026 0.000 0.831 98 D CB 0.249 41.031 40.800 -0.031 0.000 0.981 98 D HN 0.134 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.643 119.600 0.072 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.381 55.300 0.135 0.000 0.988 99 M CB 0.000 32.701 32.600 0.169 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411