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 3cbj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHKVTKAHNG ATLTVAVGEL VEIQLPSNPT TGFAWYFEGG TKESPNESMF DATA SEQUENCE TVENKYFPPD SKLLGAGGTE HFHVTVKAAG THAVNLTYMR PWTGPSHDSE DATA SEQUENCE RFTVYLKAN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.564 174.600 -0.060 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 2 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 3 H N 1.720 120.725 119.070 -0.109 0.000 2.604 3 H HA 0.352 4.903 4.556 -0.009 0.000 0.273 3 H C 0.315 175.559 175.328 -0.139 0.000 0.971 3 H CA 0.677 56.655 56.048 -0.117 0.000 1.249 3 H CB 0.239 29.931 29.762 -0.117 0.000 1.449 3 H HN 0.404 nan 8.280 nan 0.000 0.512 4 K N 0.757 121.147 120.400 -0.017 0.000 3.372 4 K HA -0.114 4.201 4.320 -0.009 0.000 0.272 4 K C -1.462 175.112 176.600 -0.042 0.000 1.037 4 K CA 0.439 56.686 56.287 -0.067 0.000 0.777 4 K CB -2.105 30.338 32.500 -0.095 0.000 1.347 4 K HN 0.148 nan 8.250 nan 0.000 0.460 5 V N 2.009 121.908 119.914 -0.025 0.000 2.508 5 V HA 0.385 4.499 4.120 -0.009 0.000 0.281 5 V C 1.251 177.360 176.094 0.026 0.000 1.041 5 V CA 0.357 62.665 62.300 0.014 0.000 1.016 5 V CB 1.101 32.953 31.823 0.048 0.000 0.984 5 V HN 0.635 nan 8.190 nan 0.000 0.478 6 T N 1.409 116.087 114.554 0.206 0.000 2.883 6 T HA 0.447 4.792 4.350 -0.009 0.000 0.284 6 T C 0.856 175.590 174.700 0.056 0.000 1.041 6 T CA -0.898 61.205 62.100 0.005 0.000 1.007 6 T CB 1.635 70.521 68.868 0.029 0.000 1.220 6 T HN 0.399 nan 8.240 nan 0.000 0.552 7 K N 0.111 120.450 120.400 -0.103 0.000 2.113 7 K HA -0.101 4.213 4.320 -0.009 0.000 0.208 7 K C 2.435 179.066 176.600 0.051 0.000 1.047 7 K CA 1.393 57.704 56.287 0.041 0.000 0.928 7 K CB -0.694 31.786 32.500 -0.034 0.000 0.716 7 K HN 0.691 nan 8.250 nan 0.000 0.446 8 A N 0.804 123.557 122.820 -0.112 0.000 2.131 8 A HA -0.178 4.136 4.320 -0.009 0.000 0.220 8 A C 0.987 178.318 177.584 -0.421 0.000 1.158 8 A CA 1.463 53.320 52.037 -0.300 0.000 0.665 8 A CB -0.584 18.145 19.000 -0.451 0.000 0.795 8 A HN 0.408 nan 8.150 nan 0.000 0.460 9 H N -1.346 117.778 119.070 0.091 0.000 2.542 9 H HA 0.170 4.721 4.556 -0.010 0.000 0.283 9 H C 0.357 175.699 175.328 0.025 0.000 1.059 9 H CA -0.476 55.611 56.048 0.064 0.000 1.162 9 H CB -0.043 29.754 29.762 0.058 0.000 1.539 9 H HN 0.292 nan 8.280 nan 0.000 0.543 10 N N 1.445 120.207 118.700 0.103 0.000 2.294 10 N HA -0.053 4.682 4.740 -0.009 0.000 0.263 10 N C 1.307 176.724 175.510 -0.154 0.000 1.281 10 N CA 1.631 54.587 53.050 -0.156 0.000 0.846 10 N CB 0.340 38.823 38.487 -0.007 0.000 1.061 10 N HN 0.761 nan 8.380 nan 0.000 0.478 11 G N 1.137 109.782 108.800 -0.259 0.000 2.175 11 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.244 11 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.244 11 G C 0.271 175.194 174.900 0.038 0.000 0.982 11 G CA 0.415 45.478 45.100 -0.062 0.000 0.641 11 G HN 0.963 nan 8.290 nan 0.000 0.527 12 A N -0.033 122.776 122.820 -0.019 0.000 2.425 12 A HA 0.650 4.964 4.320 -0.009 0.000 0.242 12 A C 0.621 178.250 177.584 0.074 0.000 1.077 12 A CA 1.240 53.290 52.037 0.022 0.000 0.781 12 A CB 0.408 19.411 19.000 0.005 0.000 1.020 12 A HN 0.757 nan 8.150 nan 0.000 0.494 13 T N 2.363 116.943 114.554 0.045 0.000 2.758 13 T HA 0.487 4.831 4.350 -0.009 0.000 0.285 13 T C -0.545 174.133 174.700 -0.037 0.000 0.981 13 T CA -0.032 62.092 62.100 0.040 0.000 0.965 13 T CB 0.230 69.091 68.868 -0.012 0.000 0.927 13 T HN 0.361 nan 8.240 nan 0.000 0.448 14 L N 3.672 124.854 121.223 -0.069 0.000 2.289 14 L HA 0.397 4.731 4.340 -0.009 0.000 0.285 14 L C 0.778 177.610 176.870 -0.064 0.000 1.049 14 L CA -0.215 54.545 54.840 -0.133 0.000 0.804 14 L CB 1.346 43.263 42.059 -0.236 0.000 1.195 14 L HN 0.594 nan 8.230 nan 0.000 0.428 15 T N 3.378 117.906 114.554 -0.045 0.000 2.780 15 T HA 0.587 4.931 4.350 -0.009 0.000 0.294 15 T C -0.098 174.605 174.700 0.005 0.000 0.949 15 T CA -0.496 61.598 62.100 -0.011 0.000 1.074 15 T CB 0.780 69.647 68.868 -0.003 0.000 0.910 15 T HN 0.456 nan 8.240 nan 0.000 0.501 16 V N -0.201 119.724 119.914 0.019 0.000 3.078 16 V HA 0.998 5.112 4.120 -0.009 0.000 0.311 16 V C -0.361 175.757 176.094 0.041 0.000 1.138 16 V CA -1.689 60.630 62.300 0.032 0.000 1.007 16 V CB 1.551 33.392 31.823 0.029 0.000 1.045 16 V HN 1.003 nan 8.190 nan 0.000 0.432 17 A N 1.702 124.546 122.820 0.040 0.000 2.293 17 A HA 0.772 5.086 4.320 -0.009 0.000 0.302 17 A C 0.031 177.645 177.584 0.050 0.000 1.119 17 A CA -0.653 51.408 52.037 0.041 0.000 0.823 17 A CB 1.114 20.133 19.000 0.032 0.000 1.097 17 A HN 1.483 nan 8.150 nan 0.000 0.491 18 V N 1.834 121.780 119.914 0.054 0.000 2.540 18 V HA 0.385 4.500 4.120 -0.009 0.000 0.297 18 V C 1.584 177.704 176.094 0.044 0.000 1.024 18 V CA 1.961 64.295 62.300 0.056 0.000 1.105 18 V CB -0.001 31.855 31.823 0.055 0.000 0.938 18 V HN 1.900 nan 8.190 nan 0.000 0.482 19 G N 3.600 112.427 108.800 0.045 0.000 2.234 19 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.235 19 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.235 19 G C 0.262 175.186 174.900 0.039 0.000 0.997 19 G CA 0.226 45.350 45.100 0.040 0.000 0.623 19 G HN 0.816 nan 8.290 nan 0.000 0.514 20 E N 0.701 120.924 120.200 0.039 0.000 2.373 20 E HA 0.473 4.818 4.350 -0.009 0.000 0.267 20 E C 0.032 176.652 176.600 0.033 0.000 1.032 20 E CA -0.812 55.607 56.400 0.032 0.000 0.889 20 E CB 0.547 30.267 29.700 0.032 0.000 0.984 20 E HN 0.358 nan 8.360 nan 0.000 0.425 21 L N 5.365 126.600 121.223 0.020 0.000 2.305 21 L HA 0.324 4.659 4.340 -0.009 0.000 0.281 21 L C -1.279 175.582 176.870 -0.015 0.000 1.085 21 L CA -0.372 54.472 54.840 0.007 0.000 0.813 21 L CB 1.455 43.503 42.059 -0.019 0.000 1.157 21 L HN 0.386 nan 8.230 nan 0.000 0.436 22 V N 5.018 124.927 119.914 -0.009 0.000 2.487 22 V HA 0.466 4.581 4.120 -0.009 0.000 0.298 22 V C -0.405 175.671 176.094 -0.030 0.000 1.028 22 V CA -0.756 61.538 62.300 -0.011 0.000 0.860 22 V CB 1.656 33.472 31.823 -0.010 0.000 0.991 22 V HN 0.735 nan 8.190 nan 0.000 0.427 23 E N 5.199 125.362 120.200 -0.063 0.000 2.133 23 E HA 0.530 4.875 4.350 -0.009 0.000 0.274 23 E C -1.074 175.511 176.600 -0.025 0.000 0.930 23 E CA -0.430 55.920 56.400 -0.082 0.000 0.770 23 E CB 2.620 32.206 29.700 -0.191 0.000 1.104 23 E HN 0.514 nan 8.360 nan 0.000 0.403 24 I N 2.576 123.170 120.570 0.039 0.000 2.377 24 I HA 0.158 4.322 4.170 -0.009 0.000 0.293 24 I C 0.032 176.073 176.117 -0.127 0.000 0.987 24 I CA -0.406 60.865 61.300 -0.049 0.000 1.185 24 I CB 1.267 39.251 38.000 -0.025 0.000 1.341 24 I HN 0.249 nan 8.210 nan 0.000 0.455 25 Q N 6.887 126.518 119.800 -0.282 0.000 2.330 25 Q HA 0.676 5.010 4.340 -0.009 0.000 0.269 25 Q C -1.439 174.330 176.000 -0.384 0.000 1.022 25 Q CA -0.638 54.953 55.803 -0.354 0.000 0.796 25 Q CB 2.873 31.327 28.738 -0.475 0.000 1.271 25 Q HN 0.521 nan 8.270 nan 0.000 0.450 26 L N 3.728 124.744 121.223 -0.345 0.000 2.381 26 L HA 0.604 4.939 4.340 -0.009 0.000 0.268 26 L C -2.358 174.473 176.870 -0.065 0.000 0.997 26 L CA -2.406 52.172 54.840 -0.437 0.000 0.818 26 L CB 2.182 43.574 42.059 -1.111 0.000 1.310 26 L HN 0.402 nan 8.230 nan 0.000 0.416 27 P HA 0.108 nan 4.420 nan 0.000 0.271 27 P C -0.832 176.640 177.300 0.287 0.000 1.216 27 P CA -0.098 63.079 63.100 0.127 0.000 0.776 27 P CB 1.613 33.336 31.700 0.037 0.000 0.881 28 S N 1.937 117.844 115.700 0.345 0.000 2.533 28 S HA 0.421 4.885 4.470 -0.009 0.000 0.271 28 S C -1.330 173.513 174.600 0.404 0.000 1.143 28 S CA -0.578 57.897 58.200 0.458 0.000 0.891 28 S CB 0.658 64.235 63.200 0.629 0.000 1.105 28 S HN 0.447 nan 8.310 nan 0.000 0.468 29 N N 3.759 122.681 118.700 0.370 0.000 2.727 29 N HA 0.382 5.117 4.740 -0.009 0.000 0.252 29 N C -2.122 173.480 175.510 0.154 0.000 1.283 29 N CA -1.906 51.292 53.050 0.245 0.000 0.782 29 N CB 1.603 40.219 38.487 0.215 0.000 1.199 29 N HN 0.347 nan 8.380 nan 0.000 0.520 30 P HA -0.054 nan 4.420 nan 0.000 0.234 30 P C 0.911 178.238 177.300 0.045 0.000 1.167 30 P CA 0.873 63.951 63.100 -0.037 0.000 0.763 30 P CB -0.048 31.503 31.700 -0.249 0.000 0.835 31 T N -3.498 111.102 114.554 0.076 0.000 3.118 31 T HA -0.050 4.295 4.350 -0.009 0.000 0.260 31 T C 1.501 176.276 174.700 0.124 0.000 1.139 31 T CA 1.407 63.563 62.100 0.093 0.000 1.085 31 T CB -1.376 67.548 68.868 0.092 0.000 0.934 31 T HN 0.217 nan 8.240 nan 0.000 0.518 32 T N -2.640 112.014 114.554 0.166 0.000 3.107 32 T HA 0.498 4.843 4.350 -0.009 0.000 0.249 32 T C 1.874 176.748 174.700 0.291 0.000 1.096 32 T CA 0.474 62.711 62.100 0.229 0.000 1.012 32 T CB -0.276 68.746 68.868 0.258 0.000 0.977 32 T HN 0.805 nan 8.240 nan 0.000 0.527 33 G N 0.590 109.520 108.800 0.217 0.000 2.213 33 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.236 33 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.236 33 G C -0.123 174.701 174.900 -0.126 0.000 0.991 33 G CA -0.351 44.870 45.100 0.202 0.000 0.629 33 G HN 0.545 nan 8.290 nan 0.000 0.517 34 F N 1.587 121.402 119.950 -0.225 0.000 2.379 34 F HA 0.743 5.266 4.527 -0.007 0.000 0.332 34 F C 0.716 176.251 175.800 -0.442 0.000 1.096 34 F CA 0.395 58.062 58.000 -0.556 0.000 1.105 34 F CB 1.939 40.299 39.000 -1.066 0.000 1.189 34 F HN 0.492 nan 8.300 nan 0.000 0.515 35 A N 1.760 124.413 122.820 -0.278 0.000 2.564 35 A HA 0.595 4.909 4.320 -0.009 0.000 0.291 35 A C -2.305 175.168 177.584 -0.185 0.000 1.102 35 A CA -0.889 51.069 52.037 -0.130 0.000 0.660 35 A CB 0.371 19.284 19.000 -0.144 0.000 1.283 35 A HN 0.720 nan 8.150 nan 0.000 0.430 36 W N 0.076 121.369 121.300 -0.011 0.000 2.351 36 W HA 0.656 5.310 4.660 -0.010 0.000 0.311 36 W C -0.842 175.499 176.519 -0.297 0.000 1.168 36 W CA 0.675 58.046 57.345 0.045 0.000 1.200 36 W CB 0.895 30.469 29.460 0.190 0.000 1.221 36 W HN 0.567 nan 8.180 nan 0.000 0.519 37 Y N 1.548 121.998 120.300 0.248 0.000 2.581 37 Y HA 0.466 5.011 4.550 -0.009 0.000 0.345 37 Y C -0.212 175.692 175.900 0.007 0.000 1.036 37 Y CA -1.707 56.484 58.100 0.152 0.000 1.042 37 Y CB 1.141 39.678 38.460 0.128 0.000 1.289 37 Y HN 0.155 nan 8.280 nan 0.000 0.471 38 F N 1.014 121.157 119.950 0.322 0.000 2.403 38 F HA 0.165 4.685 4.527 -0.011 0.000 0.320 38 F C 0.730 176.646 175.800 0.193 0.000 1.176 38 F CA -0.722 57.408 58.000 0.217 0.000 1.206 38 F CB 0.538 39.651 39.000 0.189 0.000 1.235 38 F HN 0.461 nan 8.300 nan 0.000 0.565 39 E N 0.756 121.160 120.200 0.342 0.000 2.765 39 E HA 0.156 4.501 4.350 -0.009 0.000 0.256 39 E C 0.808 177.508 176.600 0.166 0.000 0.935 39 E CA 0.619 57.140 56.400 0.202 0.000 0.954 39 E CB -0.103 29.694 29.700 0.161 0.000 0.908 39 E HN 0.913 nan 8.360 nan 0.000 0.500 40 G N 2.586 111.445 108.800 0.098 0.000 2.141 40 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.242 40 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.242 40 G C 0.853 175.769 174.900 0.027 0.000 0.982 40 G CA 0.119 45.250 45.100 0.052 0.000 0.662 40 G HN 1.716 nan 8.290 nan 0.000 0.527 41 G N -1.705 107.108 108.800 0.022 0.000 2.160 41 G HA2 0.119 4.073 3.960 -0.009 0.000 0.244 41 G HA3 0.119 4.073 3.960 -0.009 0.000 0.244 41 G C 0.358 175.314 174.900 0.094 0.000 1.022 41 G CA 1.418 46.408 45.100 -0.184 0.000 0.741 41 G HN 1.930 nan 8.290 nan 0.000 0.508 42 T N -1.116 113.650 114.554 0.353 0.000 2.932 42 T HA 0.620 4.965 4.350 -0.009 0.000 0.289 42 T C 1.195 176.262 174.700 0.612 0.000 1.039 42 T CA -0.530 61.821 62.100 0.418 0.000 1.024 42 T CB 0.929 69.953 68.868 0.260 0.000 1.090 42 T HN 0.007 nan 8.240 nan 0.000 0.496 43 K N 1.613 122.328 120.400 0.526 0.000 2.374 43 K HA 0.188 4.503 4.320 -0.009 0.000 0.196 43 K C 0.168 177.132 176.600 0.608 0.000 1.023 43 K CA 0.036 56.694 56.287 0.618 0.000 1.103 43 K CB 0.422 33.167 32.500 0.408 0.000 0.848 43 K HN 0.541 nan 8.250 nan 0.000 0.528 44 E N 1.569 121.977 120.200 0.347 0.000 2.366 44 E HA 0.027 4.372 4.350 -0.009 0.000 0.266 44 E C -0.107 176.364 176.600 -0.217 0.000 1.051 44 E CA -0.126 56.341 56.400 0.111 0.000 0.884 44 E CB 1.022 30.754 29.700 0.053 0.000 1.006 44 E HN -0.105 nan 8.360 nan 0.000 0.417 45 S N 3.037 118.526 115.700 -0.351 0.000 2.593 45 S HA -0.022 4.442 4.470 -0.009 0.000 0.300 45 S C -1.205 173.049 174.600 -0.577 0.000 1.267 45 S CA -1.047 56.735 58.200 -0.697 0.000 1.065 45 S CB 0.334 63.176 63.200 -0.596 0.000 0.807 45 S HN 0.271 nan 8.310 nan 0.000 0.499 46 P HA -0.090 nan 4.420 nan 0.000 0.218 46 P C -0.148 176.967 177.300 -0.309 0.000 1.148 46 P CA 1.157 64.064 63.100 -0.321 0.000 0.822 46 P CB -0.168 31.418 31.700 -0.190 0.000 0.784 47 N N -0.487 117.921 118.700 -0.487 0.000 2.621 47 N HA 0.050 4.784 4.740 -0.009 0.000 0.271 47 N C 0.857 176.088 175.510 -0.465 0.000 1.181 47 N CA -0.273 52.551 53.050 -0.377 0.000 0.805 47 N CB 1.118 39.439 38.487 -0.277 0.000 1.351 47 N HN -0.279 nan 8.380 nan 0.000 0.539 48 E N 0.376 120.389 120.200 -0.311 0.000 2.160 48 E HA -0.144 4.201 4.350 -0.009 0.000 0.195 48 E C 0.949 177.435 176.600 -0.189 0.000 0.991 48 E CA 1.077 57.333 56.400 -0.240 0.000 0.810 48 E CB 0.127 29.743 29.700 -0.140 0.000 0.742 48 E HN 0.466 nan 8.360 nan 0.000 0.466 49 S N -0.157 115.448 115.700 -0.159 0.000 2.453 49 S HA -0.044 4.420 4.470 -0.009 0.000 0.231 49 S C 1.756 176.278 174.600 -0.130 0.000 1.005 49 S CA 0.559 58.694 58.200 -0.108 0.000 0.949 49 S CB 0.095 63.254 63.200 -0.068 0.000 0.774 49 S HN 0.144 nan 8.310 nan 0.000 0.510 50 M N 0.458 119.930 119.600 -0.214 0.000 2.171 50 M HA 0.266 4.740 4.480 -0.009 0.000 0.260 50 M C 0.263 176.414 176.300 -0.249 0.000 1.087 50 M CA 1.053 56.181 55.300 -0.287 0.000 1.154 50 M CB -0.941 31.532 32.600 -0.212 0.000 1.331 50 M HN 0.343 nan 8.290 nan 0.000 0.431 51 F N -1.901 117.921 119.950 -0.215 0.000 2.654 51 F HA 0.614 5.136 4.527 -0.009 0.000 0.308 51 F C -0.404 175.346 175.800 -0.083 0.000 1.108 51 F CA -1.759 56.154 58.000 -0.144 0.000 0.957 51 F CB 0.564 39.493 39.000 -0.117 0.000 1.309 51 F HN -0.018 nan 8.300 nan 0.000 0.446 52 T N -0.160 114.485 114.554 0.152 0.000 2.943 52 T HA 0.853 5.197 4.350 -0.009 0.000 0.284 52 T C -0.976 173.876 174.700 0.254 0.000 1.015 52 T CA -0.778 61.386 62.100 0.107 0.000 1.042 52 T CB 1.775 70.685 68.868 0.070 0.000 1.055 52 T HN 0.785 nan 8.240 nan 0.000 0.500 53 V N 1.542 121.590 119.914 0.223 0.000 2.760 53 V HA 0.571 4.686 4.120 -0.009 0.000 0.309 53 V C -0.724 175.529 176.094 0.264 0.000 1.077 53 V CA -0.930 61.571 62.300 0.334 0.000 0.910 53 V CB 1.909 34.027 31.823 0.492 0.000 1.008 53 V HN 0.957 nan 8.190 nan 0.000 0.424 54 E N 3.761 124.114 120.200 0.256 0.000 2.244 54 E HA 0.521 4.866 4.350 -0.009 0.000 0.266 54 E C -1.153 175.493 176.600 0.076 0.000 0.914 54 E CA -0.663 55.820 56.400 0.138 0.000 0.794 54 E CB 2.983 32.726 29.700 0.072 0.000 1.210 54 E HN 0.880 nan 8.360 nan 0.000 0.414 55 N N 0.693 119.360 118.700 -0.056 0.000 2.284 55 N HA 0.462 5.196 4.740 -0.009 0.000 0.289 55 N C -1.160 174.204 175.510 -0.244 0.000 1.179 55 N CA -0.688 52.204 53.050 -0.263 0.000 0.774 55 N CB 3.265 41.497 38.487 -0.426 0.000 1.548 55 N HN 0.326 nan 8.380 nan 0.000 0.473 56 K N 1.014 121.257 120.400 -0.261 0.000 2.543 56 K HA 0.220 4.534 4.320 -0.009 0.000 0.255 56 K C -2.071 174.434 176.600 -0.158 0.000 0.934 56 K CA -0.658 55.483 56.287 -0.244 0.000 0.810 56 K CB 1.974 34.267 32.500 -0.345 0.000 1.315 56 K HN 0.558 nan 8.250 nan 0.000 0.433 57 Y N 3.616 123.742 120.300 -0.290 0.000 2.334 57 Y HA 0.503 5.048 4.550 -0.009 0.000 0.328 57 Y C -1.528 174.193 175.900 -0.298 0.000 1.130 57 Y CA -0.759 57.261 58.100 -0.133 0.000 1.163 57 Y CB 0.794 39.215 38.460 -0.065 0.000 1.207 57 Y HN 0.463 nan 8.280 nan 0.000 0.471 58 F N 7.810 127.199 119.950 -0.935 0.000 2.359 58 F HA 0.422 4.944 4.527 -0.008 0.000 0.369 58 F C -2.231 173.005 175.800 -0.940 0.000 1.084 58 F CA -2.491 55.078 58.000 -0.719 0.000 1.096 58 F CB 0.778 39.503 39.000 -0.459 0.000 1.335 58 F HN 0.377 nan 8.300 nan 0.000 0.457 59 P HA 0.184 nan 4.420 nan 0.000 0.277 59 P C -2.504 174.748 177.300 -0.080 0.000 1.240 59 P CA -1.551 61.396 63.100 -0.255 0.000 0.798 59 P CB 0.097 31.815 31.700 0.031 0.000 0.979 60 P HA 0.028 nan 4.420 nan 0.000 0.265 60 P C -0.232 177.082 177.300 0.022 0.000 1.193 60 P CA 0.416 63.530 63.100 0.023 0.000 0.765 60 P CB 0.234 31.963 31.700 0.049 0.000 0.823 61 D N 1.667 122.076 120.400 0.015 0.000 2.896 61 D HA 0.220 4.855 4.640 -0.009 0.000 0.240 61 D C -0.135 176.176 176.300 0.017 0.000 1.193 61 D CA -0.026 53.982 54.000 0.012 0.000 0.983 61 D CB -0.436 40.368 40.800 0.007 0.000 1.074 61 D HN 0.368 nan 8.370 nan 0.000 0.496 62 S N -0.218 115.496 115.700 0.024 0.000 2.672 62 S HA 0.370 4.834 4.470 -0.009 0.000 0.271 62 S C 0.155 174.772 174.600 0.028 0.000 1.171 62 S CA -0.876 57.339 58.200 0.024 0.000 0.817 62 S CB 1.293 64.508 63.200 0.024 0.000 1.150 62 S HN -0.089 nan 8.310 nan 0.000 0.478 63 K N 0.337 120.752 120.400 0.025 0.000 2.437 63 K HA 0.304 4.618 4.320 -0.009 0.000 0.198 63 K C -0.084 176.533 176.600 0.029 0.000 1.024 63 K CA -0.085 56.218 56.287 0.026 0.000 1.148 63 K CB -0.766 31.746 32.500 0.020 0.000 0.860 63 K HN 0.523 nan 8.250 nan 0.000 0.515 64 L N 2.348 123.591 121.223 0.033 0.000 2.404 64 L HA 0.148 4.482 4.340 -0.009 0.000 0.277 64 L C -0.433 176.465 176.870 0.046 0.000 1.184 64 L CA 0.003 54.865 54.840 0.036 0.000 1.013 64 L CB -0.427 41.654 42.059 0.036 0.000 1.318 64 L HN 0.022 nan 8.230 nan 0.000 0.435 65 L N 5.437 126.686 121.223 0.044 0.000 2.361 65 L HA 0.398 4.732 4.340 -0.009 0.000 0.278 65 L C 1.348 178.253 176.870 0.059 0.000 1.113 65 L CA 0.230 55.101 54.840 0.051 0.000 0.849 65 L CB 0.498 42.582 42.059 0.043 0.000 1.155 65 L HN 0.838 nan 8.230 nan 0.000 0.452 66 G N 2.244 111.089 108.800 0.075 0.000 2.159 66 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.227 66 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.227 66 G C 0.345 175.299 174.900 0.091 0.000 0.986 66 G CA -0.115 45.035 45.100 0.084 0.000 0.651 66 G HN 0.907 nan 8.290 nan 0.000 0.523 67 A N 0.351 123.224 122.820 0.089 0.000 2.462 67 A HA 0.685 5.000 4.320 -0.009 0.000 0.243 67 A C 1.176 178.838 177.584 0.129 0.000 1.076 67 A CA 0.913 53.003 52.037 0.089 0.000 0.773 67 A CB 0.445 19.488 19.000 0.072 0.000 1.010 67 A HN 1.768 nan 8.150 nan 0.000 0.493 68 G N 0.228 109.104 108.800 0.127 0.000 2.476 68 G HA2 0.518 4.473 3.960 -0.009 0.000 0.269 68 G HA3 0.518 4.473 3.960 -0.009 0.000 0.269 68 G C 0.343 175.358 174.900 0.190 0.000 1.195 68 G CA 0.196 45.405 45.100 0.181 0.000 0.843 68 G HN 1.176 nan 8.290 nan 0.000 0.545 69 G N -1.064 107.914 108.800 0.296 0.000 3.211 69 G HA2 0.760 4.715 3.960 -0.009 0.000 0.167 69 G HA3 0.760 4.715 3.960 -0.009 0.000 0.167 69 G C -0.467 174.566 174.900 0.221 0.000 1.212 69 G CA 0.216 45.410 45.100 0.155 0.000 0.928 69 G HN 1.255 nan 8.290 nan 0.000 0.607 70 T N -2.017 112.618 114.554 0.135 0.000 2.952 70 T HA 0.633 4.978 4.350 -0.009 0.000 0.305 70 T C -1.249 173.688 174.700 0.394 0.000 1.064 70 T CA -0.617 61.631 62.100 0.248 0.000 1.008 70 T CB 2.586 71.533 68.868 0.132 0.000 1.078 70 T HN 0.368 nan 8.240 nan 0.000 0.459 71 E N 1.594 122.057 120.200 0.438 0.000 2.175 71 E HA 0.285 4.630 4.350 -0.009 0.000 0.278 71 E C -0.478 176.304 176.600 0.304 0.000 0.969 71 E CA -0.793 55.839 56.400 0.386 0.000 0.796 71 E CB 0.976 30.880 29.700 0.340 0.000 1.104 71 E HN 0.642 nan 8.360 nan 0.000 0.395 72 H N 2.936 122.000 119.070 -0.010 0.000 2.459 72 H HA 0.292 4.842 4.556 -0.009 0.000 0.332 72 H C -0.867 174.366 175.328 -0.159 0.000 1.094 72 H CA -0.668 55.393 56.048 0.021 0.000 1.224 72 H CB 0.939 30.785 29.762 0.141 0.000 1.449 72 H HN 0.333 nan 8.280 nan 0.000 0.484 73 F N 1.735 121.808 119.950 0.205 0.000 2.467 73 F HA 0.189 4.710 4.527 -0.010 0.000 0.336 73 F C 0.077 176.094 175.800 0.361 0.000 1.123 73 F CA -0.824 57.302 58.000 0.210 0.000 0.964 73 F CB 1.258 40.326 39.000 0.113 0.000 1.136 73 F HN 0.553 nan 8.300 nan 0.000 0.447 74 H N 2.579 121.811 119.070 0.269 0.000 2.623 74 H HA 0.495 5.046 4.556 -0.009 0.000 0.299 74 H C -0.765 174.687 175.328 0.207 0.000 1.052 74 H CA -0.823 55.340 56.048 0.192 0.000 1.231 74 H CB 1.098 30.949 29.762 0.149 0.000 1.389 74 H HN 0.250 nan 8.280 nan 0.000 0.469 75 V N 4.147 124.215 119.914 0.257 0.000 2.370 75 V HA 0.283 4.397 4.120 -0.009 0.000 0.283 75 V C 0.372 176.550 176.094 0.141 0.000 1.023 75 V CA -0.610 61.817 62.300 0.212 0.000 0.857 75 V CB 1.580 33.459 31.823 0.094 0.000 0.985 75 V HN 0.731 nan 8.190 nan 0.000 0.443 76 T N 4.567 119.221 114.554 0.167 0.000 2.756 76 T HA 0.420 4.765 4.350 -0.009 0.000 0.290 76 T C -0.047 174.729 174.700 0.126 0.000 0.985 76 T CA -0.316 61.855 62.100 0.118 0.000 0.955 76 T CB 1.386 70.318 68.868 0.106 0.000 0.930 76 T HN 0.343 nan 8.240 nan 0.000 0.451 77 V N 4.935 124.901 119.914 0.087 0.000 2.555 77 V HA 0.162 4.277 4.120 -0.009 0.000 0.286 77 V C 1.201 177.324 176.094 0.048 0.000 1.044 77 V CA -0.010 62.335 62.300 0.075 0.000 1.026 77 V CB 0.988 32.859 31.823 0.081 0.000 0.981 77 V HN 0.785 nan 8.190 nan 0.000 0.480 78 K N 2.828 123.231 120.400 0.005 0.000 2.367 78 K HA 0.455 4.769 4.320 -0.009 0.000 0.195 78 K C 0.289 176.892 176.600 0.005 0.000 1.060 78 K CA 0.530 56.817 56.287 -0.000 0.000 1.022 78 K CB 1.249 33.736 32.500 -0.021 0.000 0.894 78 K HN 0.724 nan 8.250 nan 0.000 0.540 79 A N 0.591 123.414 122.820 0.005 0.000 2.556 79 A HA 0.719 5.034 4.320 -0.009 0.000 0.294 79 A C -0.964 176.762 177.584 0.236 0.000 1.091 79 A CA -0.566 51.522 52.037 0.085 0.000 0.704 79 A CB 1.228 20.271 19.000 0.071 0.000 1.300 79 A HN 0.087 nan 8.150 nan 0.000 0.406 80 A N -0.006 122.923 122.820 0.182 0.000 2.492 80 A HA 0.648 4.962 4.320 -0.009 0.000 0.236 80 A C 1.089 178.787 177.584 0.190 0.000 1.078 80 A CA 1.136 53.272 52.037 0.166 0.000 0.773 80 A CB -0.356 18.695 19.000 0.084 0.000 1.023 80 A HN 2.927 nan 8.150 nan 0.000 0.504 81 G N -0.839 107.978 108.800 0.028 0.000 2.384 81 G HA2 0.305 4.259 3.960 -0.009 0.000 0.668 81 G HA3 0.305 4.259 3.960 -0.009 0.000 0.668 81 G C -0.495 174.138 174.900 -0.445 0.000 1.280 81 G CA -0.304 44.680 45.100 -0.194 0.000 0.992 81 G HN 1.304 nan 8.290 nan 0.000 0.512 82 T N 1.892 116.171 114.554 -0.459 0.000 2.758 82 T HA 0.653 4.998 4.350 -0.009 0.000 0.285 82 T C -0.584 173.881 174.700 -0.393 0.000 0.981 82 T CA -0.382 61.518 62.100 -0.334 0.000 0.965 82 T CB 0.698 69.483 68.868 -0.138 0.000 0.927 82 T HN 0.554 nan 8.240 nan 0.000 0.448 83 H N 1.520 120.667 119.070 0.128 0.000 2.539 83 H HA 0.542 5.092 4.556 -0.009 0.000 0.332 83 H C -0.178 175.203 175.328 0.088 0.000 1.031 83 H CA -0.744 55.401 56.048 0.160 0.000 1.206 83 H CB 1.341 31.226 29.762 0.205 0.000 1.446 83 H HN 0.739 nan 8.280 nan 0.000 0.496 84 A N 3.512 126.471 122.820 0.232 0.000 2.409 84 A HA 0.364 4.678 4.320 -0.009 0.000 0.267 84 A C 0.181 177.738 177.584 -0.046 0.000 1.127 84 A CA -0.472 51.550 52.037 -0.024 0.000 0.795 84 A CB 0.170 19.210 19.000 0.067 0.000 1.061 84 A HN 0.445 nan 8.150 nan 0.000 0.502 85 V N 5.137 124.893 119.914 -0.262 0.000 2.311 85 V HA 0.229 4.344 4.120 -0.009 0.000 0.275 85 V C -0.457 175.572 176.094 -0.108 0.000 1.022 85 V CA -0.823 61.409 62.300 -0.113 0.000 0.830 85 V CB 0.731 32.392 31.823 -0.270 0.000 1.012 85 V HN 0.835 nan 8.190 nan 0.000 0.452 86 N N 6.035 124.791 118.700 0.093 0.000 2.476 86 N HA 0.600 5.334 4.740 -0.009 0.000 0.257 86 N C -0.873 174.640 175.510 0.005 0.000 0.970 86 N CA -0.249 52.814 53.050 0.023 0.000 0.938 86 N CB 2.402 40.944 38.487 0.092 0.000 1.144 86 N HN 0.498 nan 8.380 nan 0.000 0.500 87 L N 0.998 122.190 121.223 -0.052 0.000 2.330 87 L HA 0.587 4.921 4.340 -0.009 0.000 0.271 87 L C 0.276 177.332 176.870 0.311 0.000 1.013 87 L CA -0.518 54.303 54.840 -0.031 0.000 0.816 87 L CB 1.991 43.930 42.059 -0.200 0.000 1.287 87 L HN 0.265 nan 8.230 nan 0.000 0.435 88 T N 0.010 114.766 114.554 0.338 0.000 2.886 88 T HA 0.299 4.643 4.350 -0.009 0.000 0.292 88 T C -1.330 173.439 174.700 0.116 0.000 1.012 88 T CA -0.418 61.843 62.100 0.267 0.000 0.982 88 T CB 1.181 70.143 68.868 0.157 0.000 1.018 88 T HN 0.224 nan 8.240 nan 0.000 0.451 89 Y N 5.795 125.821 120.300 -0.457 0.000 2.425 89 Y HA 0.616 5.162 4.550 -0.008 0.000 0.347 89 Y C -0.086 175.738 175.900 -0.127 0.000 0.976 89 Y CA -0.951 56.692 58.100 -0.762 0.000 1.190 89 Y CB 0.126 37.773 38.460 -1.356 0.000 1.136 89 Y HN 0.644 nan 8.280 nan 0.000 0.517 90 M N 3.965 123.409 119.600 -0.260 0.000 2.603 90 M HA 0.586 5.060 4.480 -0.009 0.000 0.275 90 M C -1.609 174.226 176.300 -0.776 0.000 1.226 90 M CA -1.076 54.021 55.300 -0.338 0.000 0.870 90 M CB 2.119 34.574 32.600 -0.243 0.000 1.716 90 M HN 0.337 nan 8.290 nan 0.000 0.482 91 R N 1.932 121.600 120.500 -1.387 0.000 2.347 91 R HA 0.285 4.619 4.340 -0.009 0.000 0.304 91 R C -1.674 173.928 176.300 -1.163 0.000 1.072 91 R CA -1.367 53.799 56.100 -1.557 0.000 0.980 91 R CB 0.613 29.575 30.300 -2.230 0.000 0.986 91 R HN 0.461 nan 8.270 nan 0.000 0.448 92 P HA -0.151 nan 4.420 nan 0.000 0.226 92 P C 0.456 177.568 177.300 -0.313 0.000 1.153 92 P CA 1.058 63.805 63.100 -0.589 0.000 0.777 92 P CB 0.056 31.434 31.700 -0.537 0.000 0.794 93 W N -0.753 120.402 121.300 -0.241 0.000 2.905 93 W HA 0.215 4.872 4.660 -0.005 0.000 0.251 93 W C 1.189 177.615 176.519 -0.156 0.000 1.305 93 W CA 0.673 57.914 57.345 -0.173 0.000 1.465 93 W CB -1.604 27.771 29.460 -0.141 0.000 1.122 93 W HN -0.278 nan 8.180 nan 0.000 0.659 94 T N 0.250 114.467 114.554 -0.562 0.000 3.039 94 T HA 0.376 4.720 4.350 -0.009 0.000 0.250 94 T C 1.139 175.680 174.700 -0.264 0.000 1.052 94 T CA 1.305 63.145 62.100 -0.435 0.000 1.125 94 T CB -0.522 67.934 68.868 -0.687 0.000 0.908 94 T HN 0.493 nan 8.240 nan 0.000 0.473 95 G N 2.401 111.028 108.800 -0.290 0.000 2.781 95 G HA2 -0.048 3.906 3.960 -0.009 0.000 0.683 95 G HA3 -0.048 3.906 3.960 -0.009 0.000 0.683 95 G C -3.114 171.682 174.900 -0.173 0.000 1.390 95 G CA -0.947 44.041 45.100 -0.187 0.000 0.850 95 G HN 0.277 nan 8.290 nan 0.000 0.557 96 P HA 0.682 nan 4.420 nan 0.000 0.284 96 P C -0.163 177.138 177.300 0.001 0.000 1.287 96 P CA -0.065 63.010 63.100 -0.041 0.000 0.824 96 P CB 1.682 33.387 31.700 0.009 0.000 1.180 97 S N -2.304 113.421 115.700 0.041 0.000 2.740 97 S HA 0.364 4.829 4.470 -0.009 0.000 0.300 97 S C 0.876 175.584 174.600 0.180 0.000 1.147 97 S CA -0.616 57.634 58.200 0.083 0.000 0.871 97 S CB 0.671 63.895 63.200 0.040 0.000 1.173 97 S HN 0.461 nan 8.310 nan 0.000 0.510 98 H N -0.063 119.014 119.070 0.012 0.000 2.491 98 H HA -0.026 4.524 4.556 -0.010 0.000 0.290 98 H C 0.364 175.707 175.328 0.025 0.000 1.050 98 H CA 1.029 57.089 56.048 0.020 0.000 1.309 98 H CB 0.152 29.925 29.762 0.017 0.000 1.392 98 H HN 0.553 nan 8.280 nan 0.000 0.554 99 D N 0.383 120.863 120.400 0.134 0.000 2.340 99 D HA 0.014 4.649 4.640 -0.009 0.000 0.220 99 D C 0.384 176.724 176.300 0.068 0.000 1.039 99 D CA 0.239 54.288 54.000 0.081 0.000 0.866 99 D CB 0.216 41.054 40.800 0.064 0.000 0.913 99 D HN 0.069 nan 8.370 nan 0.000 0.523 100 S N 0.894 116.639 115.700 0.075 0.000 2.562 100 S HA -0.023 4.441 4.470 -0.009 0.000 0.281 100 S C 0.435 175.079 174.600 0.075 0.000 1.333 100 S CA -0.238 58.006 58.200 0.072 0.000 1.052 100 S CB 1.367 64.606 63.200 0.066 0.000 0.884 100 S HN 0.176 nan 8.310 nan 0.000 0.506 101 E N 2.152 122.397 120.200 0.074 0.000 2.376 101 E HA 0.101 4.445 4.350 -0.009 0.000 0.266 101 E C -0.218 176.487 176.600 0.175 0.000 1.009 101 E CA 0.060 56.519 56.400 0.098 0.000 0.902 101 E CB 0.458 30.191 29.700 0.054 0.000 0.972 101 E HN 0.406 nan 8.360 nan 0.000 0.439 102 R N 3.074 123.718 120.500 0.239 0.000 2.803 102 R HA 0.481 4.816 4.340 -0.009 0.000 0.276 102 R C -1.238 175.299 176.300 0.396 0.000 0.978 102 R CA -0.792 55.497 56.100 0.315 0.000 0.939 102 R CB 1.449 31.840 30.300 0.151 0.000 1.179 102 R HN 0.426 nan 8.270 nan 0.000 0.472 103 F N 0.395 120.458 119.950 0.189 0.000 2.547 103 F HA 0.496 5.017 4.527 -0.010 0.000 0.316 103 F C -1.204 174.515 175.800 -0.134 0.000 1.121 103 F CA -0.178 57.791 58.000 -0.051 0.000 0.911 103 F CB 2.353 41.150 39.000 -0.339 0.000 1.179 103 F HN 0.315 nan 8.300 nan 0.000 0.443 104 T N 5.666 119.643 114.554 -0.961 0.000 2.916 104 T HA 0.657 5.002 4.350 -0.009 0.000 0.298 104 T C -1.254 172.808 174.700 -1.064 0.000 1.031 104 T CA -0.633 60.971 62.100 -0.828 0.000 0.993 104 T CB 1.624 70.173 68.868 -0.533 0.000 1.045 104 T HN 0.652 nan 8.240 nan 0.000 0.454 105 V N 0.416 119.813 119.914 -0.862 0.000 3.007 105 V HA 0.775 4.889 4.120 -0.009 0.000 0.311 105 V C -1.947 173.769 176.094 -0.631 0.000 1.120 105 V CA -1.242 60.682 62.300 -0.626 0.000 0.980 105 V CB 1.574 33.182 31.823 -0.357 0.000 1.033 105 V HN 0.826 nan 8.190 nan 0.000 0.429 106 Y N 2.837 123.037 120.300 -0.167 0.000 2.335 106 Y HA 0.752 5.297 4.550 -0.009 0.000 0.338 106 Y C -0.039 175.795 175.900 -0.110 0.000 0.977 106 Y CA -0.839 57.189 58.100 -0.119 0.000 1.114 106 Y CB 1.892 40.291 38.460 -0.101 0.000 1.182 106 Y HN 0.533 nan 8.280 nan 0.000 0.463 107 L N 4.676 125.927 121.223 0.046 0.000 2.298 107 L HA 0.478 4.812 4.340 -0.009 0.000 0.284 107 L C -0.305 176.610 176.870 0.076 0.000 1.013 107 L CA -0.756 54.102 54.840 0.029 0.000 0.824 107 L CB 1.498 43.549 42.059 -0.012 0.000 1.221 107 L HN 0.530 nan 8.230 nan 0.000 0.418 108 K N 3.563 123.985 120.400 0.036 0.000 2.293 108 K HA 0.750 5.064 4.320 -0.009 0.000 0.267 108 K C -1.084 175.539 176.600 0.038 0.000 1.010 108 K CA -0.329 55.962 56.287 0.007 0.000 0.875 108 K CB 1.704 34.193 32.500 -0.019 0.000 1.106 108 K HN 0.688 nan 8.250 nan 0.000 0.450 109 A N 4.177 127.035 122.820 0.065 0.000 2.350 109 A HA 0.500 4.814 4.320 -0.009 0.000 0.324 109 A C -0.948 176.668 177.584 0.054 0.000 1.118 109 A CA -0.938 51.148 52.037 0.082 0.000 0.783 109 A CB 1.027 20.115 19.000 0.146 0.000 1.236 109 A HN 0.822 nan 8.150 nan 0.000 0.457 110 N N 0.000 118.725 118.700 0.042 0.000 1.763 110 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 110 N CA 0.000 53.069 53.050 0.031 0.000 0.885 110 N CB 0.000 38.499 38.487 0.020 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667