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 1eef_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.211 nan 4.420 nan 0.000 0.269 2 P C -0.239 177.067 177.300 0.010 0.000 1.215 2 P CA 0.095 63.204 63.100 0.015 0.000 0.780 2 P CB 0.660 32.376 31.700 0.027 0.000 0.898 3 Q N -0.120 119.682 119.800 0.005 0.000 2.396 3 Q HA 0.091 4.387 4.340 -0.073 0.000 0.209 3 Q C 0.917 176.916 176.000 -0.002 0.000 0.906 3 Q CA 0.763 56.567 55.803 0.001 0.000 0.927 3 Q CB 0.164 28.901 28.738 -0.001 0.000 1.069 3 Q HN 0.707 nan 8.270 nan 0.000 0.523 4 T N -3.315 111.237 114.554 -0.003 0.000 2.865 4 T HA 0.469 4.775 4.350 -0.073 0.000 0.294 4 T C 0.797 175.490 174.700 -0.012 0.000 1.119 4 T CA -0.826 61.268 62.100 -0.010 0.000 1.007 4 T CB 1.324 70.184 68.868 -0.013 0.000 1.225 4 T HN -0.006 nan 8.240 nan 0.000 0.515 5 I N 0.576 121.132 120.570 -0.024 0.000 2.361 5 I HA -0.130 3.996 4.170 -0.073 0.000 0.251 5 I C 2.135 178.230 176.117 -0.036 0.000 1.133 5 I CA 1.590 62.868 61.300 -0.037 0.000 1.413 5 I CB -0.208 37.760 38.000 -0.054 0.000 1.073 5 I HN 0.855 nan 8.210 nan 0.000 0.424 6 T N 0.457 114.992 114.554 -0.032 0.000 2.777 6 T HA -0.159 4.147 4.350 -0.073 0.000 0.266 6 T C 1.668 176.361 174.700 -0.012 0.000 1.040 6 T CA 1.439 63.521 62.100 -0.030 0.000 1.141 6 T CB -0.186 68.663 68.868 -0.031 0.000 0.868 6 T HN 0.460 nan 8.240 nan 0.000 0.444 7 E N 0.660 120.856 120.200 -0.005 0.000 2.051 7 E HA -0.104 4.202 4.350 -0.073 0.000 0.192 7 E C 2.222 178.837 176.600 0.026 0.000 0.991 7 E CA 0.921 57.325 56.400 0.005 0.000 0.799 7 E CB -0.291 29.411 29.700 0.004 0.000 0.748 7 E HN 0.338 nan 8.360 nan 0.000 0.449 8 L N 0.636 121.880 121.223 0.036 0.000 2.012 8 L HA -0.228 4.069 4.340 -0.073 0.000 0.210 8 L C 2.636 179.598 176.870 0.153 0.000 1.073 8 L CA 1.434 56.329 54.840 0.091 0.000 0.748 8 L CB -0.348 41.749 42.059 0.062 0.000 0.891 8 L HN 0.270 nan 8.230 nan 0.000 0.431 9 c N -0.569 118.064 118.600 0.054 0.000 2.401 9 c HA -0.205 4.322 4.570 -0.073 0.000 0.276 9 c C 3.042 177.199 174.090 0.112 0.000 1.233 9 c CA 1.616 57.963 56.329 0.030 0.000 1.753 9 c CB -0.923 41.552 42.510 -0.059 0.000 2.029 9 c HN 0.679 nan 8.230 nan 0.000 0.478 10 S N 0.017 115.757 115.700 0.067 0.000 2.469 10 S HA -0.129 4.297 4.470 -0.073 0.000 0.238 10 S C 1.430 176.055 174.600 0.042 0.000 0.998 10 S CA 1.040 59.268 58.200 0.047 0.000 0.957 10 S CB -0.412 62.797 63.200 0.015 0.000 0.764 10 S HN 0.732 nan 8.310 nan 0.000 0.514 11 E N -0.513 119.713 120.200 0.043 0.000 2.427 11 E HA 0.002 4.308 4.350 -0.073 0.000 0.196 11 E C -0.535 175.887 176.600 -0.297 0.000 1.028 11 E CA 0.508 56.818 56.400 -0.150 0.000 0.864 11 E CB 0.141 29.680 29.700 -0.269 0.000 0.813 11 E HN 0.527 nan 8.360 nan 0.000 0.514 12 Y N 0.094 120.415 120.300 0.036 0.000 2.528 12 Y HA 0.389 4.895 4.550 -0.072 0.000 0.335 12 Y C 0.597 176.554 175.900 0.095 0.000 1.093 12 Y CA -1.070 57.084 58.100 0.091 0.000 1.134 12 Y CB 0.999 39.537 38.460 0.131 0.000 1.253 12 Y HN -0.306 nan 8.280 nan 0.000 0.478 13 R N 0.445 121.126 120.500 0.301 0.000 2.528 13 R HA 0.228 4.525 4.340 -0.073 0.000 0.271 13 R C -0.217 176.259 176.300 0.294 0.000 1.056 13 R CA -0.445 55.787 56.100 0.219 0.000 1.117 13 R CB 0.202 30.597 30.300 0.158 0.000 1.085 13 R HN 0.877 nan 8.270 nan 0.000 0.530 14 N N -0.990 117.840 118.700 0.215 0.000 2.725 14 N HA -0.209 4.487 4.740 -0.073 0.000 0.249 14 N C -0.963 174.710 175.510 0.272 0.000 1.103 14 N CA 1.240 54.437 53.050 0.243 0.000 0.707 14 N CB -0.942 37.711 38.487 0.277 0.000 1.043 14 N HN 0.755 nan 8.380 nan 0.000 0.553 15 T N -2.549 112.098 114.554 0.155 0.000 2.916 15 T HA 0.689 4.995 4.350 -0.073 0.000 0.292 15 T C -0.683 174.026 174.700 0.015 0.000 1.064 15 T CA -0.834 61.281 62.100 0.025 0.000 1.011 15 T CB 2.886 71.685 68.868 -0.115 0.000 1.152 15 T HN 0.303 nan 8.240 nan 0.000 0.510 16 Q N 0.587 120.377 119.800 -0.018 0.000 2.578 16 Q HA 0.537 4.833 4.340 -0.073 0.000 0.284 16 Q C -1.864 174.089 176.000 -0.078 0.000 0.960 16 Q CA -1.187 54.582 55.803 -0.058 0.000 0.809 16 Q CB 1.490 30.175 28.738 -0.088 0.000 1.462 16 Q HN 0.590 nan 8.270 nan 0.000 0.392 17 I N 2.287 122.776 120.570 -0.135 0.000 2.353 17 I HA 0.345 4.471 4.170 -0.073 0.000 0.293 17 I C -0.954 175.045 176.117 -0.196 0.000 0.992 17 I CA -0.578 60.654 61.300 -0.114 0.000 1.268 17 I CB 0.664 38.605 38.000 -0.099 0.000 1.387 17 I HN 0.667 nan 8.210 nan 0.000 0.478 18 Y N 3.574 123.827 120.300 -0.079 0.000 2.335 18 Y HA 0.254 4.740 4.550 -0.107 0.000 0.338 18 Y C 0.705 176.535 175.900 -0.116 0.000 0.977 18 Y CA -0.383 57.683 58.100 -0.057 0.000 1.114 18 Y CB 1.796 40.253 38.460 -0.005 0.000 1.182 18 Y HN 0.399 nan 8.280 nan 0.000 0.463 19 T N 5.711 120.282 114.554 0.027 0.000 2.727 19 T HA 0.229 4.535 4.350 -0.073 0.000 0.298 19 T C 1.068 175.741 174.700 -0.045 0.000 0.942 19 T CA -0.186 61.897 62.100 -0.029 0.000 0.997 19 T CB 0.293 69.141 68.868 -0.034 0.000 0.917 19 T HN 0.468 nan 8.240 nan 0.000 0.487 20 I N 2.659 123.147 120.570 -0.136 0.000 2.499 20 I HA 0.105 4.232 4.170 -0.073 0.000 0.243 20 I C 1.419 177.438 176.117 -0.163 0.000 1.085 20 I CA 0.474 61.617 61.300 -0.263 0.000 1.422 20 I CB -1.218 36.446 38.000 -0.560 0.000 1.165 20 I HN 0.651 nan 8.210 nan 0.000 0.440 21 N N 2.416 121.049 118.700 -0.111 0.000 2.725 21 N HA -0.224 4.472 4.740 -0.073 0.000 0.251 21 N C -0.766 174.735 175.510 -0.016 0.000 1.031 21 N CA 0.848 53.870 53.050 -0.047 0.000 0.720 21 N CB -0.824 37.645 38.487 -0.030 0.000 0.930 21 N HN 0.560 nan 8.380 nan 0.000 0.543 22 D N -1.058 119.345 120.400 0.004 0.000 2.683 22 D HA 0.270 4.867 4.640 -0.073 0.000 0.246 22 D C -0.935 175.502 176.300 0.228 0.000 1.238 22 D CA -0.566 53.497 54.000 0.105 0.000 0.759 22 D CB 0.819 41.703 40.800 0.140 0.000 1.349 22 D HN 0.360 nan 8.370 nan 0.000 0.426 23 K N 1.168 121.701 120.400 0.222 0.000 2.138 23 K HA 0.493 4.769 4.320 -0.073 0.000 0.251 23 K C 0.208 177.003 176.600 0.326 0.000 1.015 23 K CA -0.626 55.796 56.287 0.224 0.000 0.917 23 K CB 0.857 33.415 32.500 0.097 0.000 1.021 23 K HN 0.377 nan 8.250 nan 0.000 0.485 24 I N 2.496 123.188 120.570 0.203 0.000 2.648 24 I HA -0.116 4.011 4.170 -0.073 0.000 0.284 24 I C 1.244 177.394 176.117 0.055 0.000 1.153 24 I CA -0.274 60.965 61.300 -0.102 0.000 1.426 24 I CB 0.634 38.651 38.000 0.029 0.000 1.381 24 I HN 0.660 nan 8.210 nan 0.000 0.571 25 L N 6.038 127.208 121.223 -0.090 0.000 2.102 25 L HA 0.073 4.369 4.340 -0.073 0.000 0.202 25 L C 0.942 177.870 176.870 0.097 0.000 1.076 25 L CA 1.316 56.188 54.840 0.054 0.000 0.761 25 L CB -0.009 42.061 42.059 0.019 0.000 0.921 25 L HN 0.770 nan 8.230 nan 0.000 0.444 26 S N -2.135 113.511 115.700 -0.089 0.000 2.569 26 S HA 0.494 4.921 4.470 -0.073 0.000 0.280 26 S C -1.219 173.168 174.600 -0.356 0.000 1.111 26 S CA -0.602 57.472 58.200 -0.211 0.000 0.887 26 S CB 1.509 64.626 63.200 -0.139 0.000 1.095 26 S HN 0.183 nan 8.310 nan 0.000 0.476 27 Y N 0.832 120.725 120.300 -0.679 0.000 2.391 27 Y HA 0.660 5.164 4.550 -0.078 0.000 0.341 27 Y C -1.076 174.624 175.900 -0.333 0.000 0.965 27 Y CA -0.191 57.576 58.100 -0.554 0.000 1.067 27 Y CB 2.188 40.151 38.460 -0.829 0.000 1.199 27 Y HN 0.863 nan 8.280 nan 0.000 0.450 28 T N 6.336 120.436 114.554 -0.756 0.000 2.881 28 T HA 0.329 4.635 4.350 -0.073 0.000 0.290 28 T C -1.590 172.684 174.700 -0.710 0.000 1.000 28 T CA -0.789 60.982 62.100 -0.548 0.000 0.978 28 T CB 1.447 70.132 68.868 -0.305 0.000 0.997 28 T HN 0.688 nan 8.240 nan 0.000 0.443 29 E N 1.718 121.638 120.200 -0.468 0.000 2.275 29 E HA 0.562 4.868 4.350 -0.073 0.000 0.270 29 E C -1.404 175.113 176.600 -0.138 0.000 0.882 29 E CA -0.571 55.644 56.400 -0.310 0.000 0.758 29 E CB 1.615 31.207 29.700 -0.181 0.000 1.195 29 E HN 0.529 nan 8.360 nan 0.000 0.419 30 S N 4.104 119.742 115.700 -0.103 0.000 2.521 30 S HA 0.396 4.823 4.470 -0.073 0.000 0.295 30 S C 0.182 174.761 174.600 -0.035 0.000 1.098 30 S CA -0.659 57.504 58.200 -0.061 0.000 0.999 30 S CB 0.922 64.085 63.200 -0.063 0.000 1.034 30 S HN 0.661 nan 8.310 nan 0.000 0.483 31 M N 3.490 123.077 119.600 -0.022 0.000 2.405 31 M HA 0.585 5.022 4.480 -0.073 0.000 0.292 31 M C 0.399 176.692 176.300 -0.012 0.000 1.111 31 M CA -0.585 54.708 55.300 -0.012 0.000 0.979 31 M CB 0.266 32.864 32.600 -0.004 0.000 1.426 31 M HN 0.481 nan 8.290 nan 0.000 0.509 32 A N 1.689 124.499 122.820 -0.017 0.000 2.462 32 A HA 0.581 4.857 4.320 -0.073 0.000 0.243 32 A C 0.872 178.449 177.584 -0.012 0.000 1.076 32 A CA 0.050 52.078 52.037 -0.014 0.000 0.773 32 A CB -0.241 18.748 19.000 -0.018 0.000 1.010 32 A HN 0.619 nan 8.150 nan 0.000 0.493 33 G N 1.350 110.144 108.800 -0.009 0.000 2.225 33 G HA2 0.346 4.262 3.960 -0.073 0.000 0.245 33 G HA3 0.346 4.262 3.960 -0.073 0.000 0.245 33 G C 0.540 175.435 174.900 -0.007 0.000 1.249 33 G CA 0.281 45.377 45.100 -0.007 0.000 0.919 33 G HN 0.956 nan 8.290 nan 0.000 0.486 34 K N 0.450 120.847 120.400 -0.005 0.000 3.500 34 K HA -0.152 4.125 4.320 -0.073 0.000 0.313 34 K C 0.944 177.540 176.600 -0.006 0.000 1.338 34 K CA 1.185 57.469 56.287 -0.004 0.000 0.963 34 K CB -0.922 31.575 32.500 -0.005 0.000 1.267 34 K HN 0.532 nan 8.250 nan 0.000 0.448 35 R N 1.030 121.524 120.500 -0.010 0.000 2.637 35 R HA 0.150 4.446 4.340 -0.073 0.000 0.446 35 R C -0.866 175.422 176.300 -0.019 0.000 1.024 35 R CA -0.257 55.834 56.100 -0.015 0.000 1.080 35 R CB 0.361 30.649 30.300 -0.021 0.000 1.421 35 R HN 0.146 nan 8.270 nan 0.000 0.593 36 E N 1.848 122.041 120.200 -0.012 0.000 1.795 36 E HA 0.147 4.453 4.350 -0.073 0.000 0.261 36 E C 0.566 177.156 176.600 -0.016 0.000 1.238 36 E CA 0.249 56.640 56.400 -0.014 0.000 1.001 36 E CB 0.054 29.751 29.700 -0.006 0.000 1.065 36 E HN 0.295 nan 8.360 nan 0.000 0.418 37 M N -1.229 118.352 119.600 -0.032 0.000 2.924 37 M HA 0.696 5.132 4.480 -0.073 0.000 0.271 37 M C -1.313 174.940 176.300 -0.079 0.000 1.280 37 M CA -1.220 54.058 55.300 -0.036 0.000 0.813 37 M CB 1.541 34.124 32.600 -0.028 0.000 1.658 37 M HN -0.044 nan 8.290 nan 0.000 0.467 38 V N 1.358 121.220 119.914 -0.086 0.000 2.789 38 V HA 0.660 4.737 4.120 -0.073 0.000 0.311 38 V C -1.033 174.974 176.094 -0.144 0.000 1.073 38 V CA -0.521 61.672 62.300 -0.179 0.000 0.921 38 V CB 2.343 34.083 31.823 -0.138 0.000 1.009 38 V HN 0.730 nan 8.190 nan 0.000 0.426 39 I N 5.518 125.952 120.570 -0.226 0.000 2.545 39 I HA 0.620 4.747 4.170 -0.073 0.000 0.292 39 I C -0.666 175.343 176.117 -0.180 0.000 1.040 39 I CA -0.638 60.575 61.300 -0.144 0.000 1.068 39 I CB 1.993 39.909 38.000 -0.141 0.000 1.251 39 I HN 0.588 nan 8.210 nan 0.000 0.424 40 I N 2.130 122.654 120.570 -0.076 0.000 2.785 40 I HA 0.848 4.974 4.170 -0.073 0.000 0.302 40 I C -0.358 175.677 176.117 -0.136 0.000 1.069 40 I CA -0.414 60.810 61.300 -0.125 0.000 1.045 40 I CB 2.413 40.366 38.000 -0.079 0.000 1.236 40 I HN 0.597 nan 8.210 nan 0.000 0.429 41 T N 0.393 114.780 114.554 -0.279 0.000 2.883 41 T HA 0.730 5.037 4.350 -0.073 0.000 0.296 41 T C -1.038 173.385 174.700 -0.462 0.000 1.117 41 T CA -0.545 61.421 62.100 -0.224 0.000 1.006 41 T CB 1.763 70.562 68.868 -0.115 0.000 1.191 41 T HN 0.471 nan 8.240 nan 0.000 0.508 42 F N 0.345 120.342 119.950 0.078 0.000 2.579 42 F HA 0.612 5.129 4.527 -0.016 0.000 0.324 42 F C 1.687 177.521 175.800 0.056 0.000 1.058 42 F CA -1.413 56.641 58.000 0.089 0.000 0.944 42 F CB 2.137 41.207 39.000 0.117 0.000 1.245 42 F HN 0.728 nan 8.300 nan 0.000 0.477 43 K N 0.348 120.894 120.400 0.244 0.000 2.228 43 K HA -0.197 4.079 4.320 -0.073 0.000 0.205 43 K C 1.883 178.559 176.600 0.127 0.000 1.045 43 K CA 1.888 58.262 56.287 0.145 0.000 0.931 43 K CB -0.098 32.478 32.500 0.127 0.000 0.727 43 K HN 0.711 nan 8.250 nan 0.000 0.458 44 S N -1.384 114.415 115.700 0.164 0.000 2.474 44 S HA -0.008 4.418 4.470 -0.073 0.000 0.235 44 S C 1.538 176.189 174.600 0.085 0.000 0.997 44 S CA 1.048 59.317 58.200 0.116 0.000 0.949 44 S CB -0.110 63.163 63.200 0.123 0.000 0.766 44 S HN 0.591 nan 8.310 nan 0.000 0.517 45 G N 0.612 109.467 108.800 0.092 0.000 2.232 45 G HA2 -0.233 3.683 3.960 -0.073 0.000 0.226 45 G HA3 -0.233 3.683 3.960 -0.073 0.000 0.226 45 G C -0.218 174.679 174.900 -0.006 0.000 0.996 45 G CA -0.033 45.087 45.100 0.033 0.000 0.626 45 G HN 0.601 nan 8.290 nan 0.000 0.509 46 E N 1.685 121.899 120.200 0.023 0.000 2.480 46 E HA 0.370 4.676 4.350 -0.073 0.000 0.258 46 E C -0.105 176.375 176.600 -0.200 0.000 0.984 46 E CA 0.845 57.159 56.400 -0.142 0.000 0.930 46 E CB 0.438 30.112 29.700 -0.043 0.000 0.936 46 E HN 0.215 nan 8.360 nan 0.000 0.466 47 T N 3.413 117.645 114.554 -0.537 0.000 2.856 47 T HA 0.575 4.881 4.350 -0.073 0.000 0.283 47 T C -0.832 173.395 174.700 -0.787 0.000 1.008 47 T CA -0.544 61.301 62.100 -0.424 0.000 0.997 47 T CB 0.491 69.205 68.868 -0.256 0.000 0.992 47 T HN 0.207 nan 8.240 nan 0.000 0.454 48 F N 1.257 121.204 119.950 -0.005 0.000 2.626 48 F HA 0.558 5.064 4.527 -0.035 0.000 0.311 48 F C -0.046 175.754 175.800 -0.000 0.000 1.088 48 F CA -1.092 56.913 58.000 0.008 0.000 0.949 48 F CB 2.121 41.152 39.000 0.052 0.000 1.322 48 F HN 0.498 nan 8.300 nan 0.000 0.461 49 Q N 0.066 119.995 119.800 0.214 0.000 2.451 49 Q HA 0.851 5.147 4.340 -0.073 0.000 0.281 49 Q C -2.093 173.992 176.000 0.141 0.000 1.099 49 Q CA -1.150 54.724 55.803 0.117 0.000 0.806 49 Q CB 2.629 31.408 28.738 0.068 0.000 1.419 49 Q HN 0.418 nan 8.270 nan 0.000 0.427 50 V N 1.955 121.923 119.914 0.091 0.000 2.347 50 V HA 0.224 4.301 4.120 -0.073 0.000 0.280 50 V C -0.194 175.947 176.094 0.078 0.000 1.021 50 V CA -0.581 61.778 62.300 0.098 0.000 0.847 50 V CB 1.059 32.919 31.823 0.061 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.444 51 E N 2.518 122.787 120.200 0.116 0.000 2.422 51 E HA 0.178 4.484 4.350 -0.073 0.000 0.260 51 E C -0.350 176.297 176.600 0.080 0.000 1.108 51 E CA -0.368 56.096 56.400 0.107 0.000 0.943 51 E CB 0.974 30.771 29.700 0.161 0.000 0.961 51 E HN 0.462 nan 8.360 nan 0.000 0.443 52 V N 4.018 123.974 119.914 0.070 0.000 2.599 52 V HA 0.015 4.092 4.120 -0.073 0.000 0.300 52 V C -2.004 174.157 176.094 0.111 0.000 1.034 52 V CA -1.129 61.203 62.300 0.052 0.000 1.115 52 V CB 0.263 32.107 31.823 0.034 0.000 0.934 52 V HN 0.599 nan 8.190 nan 0.000 0.485 53 P HA 0.281 nan 4.420 nan 0.000 0.265 53 P C 0.227 177.651 177.300 0.208 0.000 1.193 53 P CA 0.676 63.831 63.100 0.092 0.000 0.765 53 P CB 0.562 32.260 31.700 -0.004 0.000 0.823 54 G N 0.473 109.513 108.800 0.400 0.000 2.749 54 G HA2 0.271 4.187 3.960 -0.073 0.000 0.300 54 G HA3 0.271 4.187 3.960 -0.073 0.000 0.300 54 G C 0.594 175.499 174.900 0.009 0.000 1.352 54 G CA -0.399 44.760 45.100 0.099 0.000 0.789 54 G HN 0.210 nan 8.290 nan 0.000 0.509 55 S N 0.357 116.020 115.700 -0.061 0.000 2.469 55 S HA -0.125 4.302 4.470 -0.073 0.000 0.238 55 S C 2.199 176.714 174.600 -0.142 0.000 0.998 55 S CA 1.616 59.773 58.200 -0.071 0.000 0.957 55 S CB -0.078 63.086 63.200 -0.060 0.000 0.764 55 S HN 0.666 nan 8.310 nan 0.000 0.514 56 Q N 1.135 120.755 119.800 -0.301 0.000 2.482 56 Q HA 0.007 4.304 4.340 -0.073 0.000 0.209 56 Q C -0.583 175.145 176.000 -0.453 0.000 0.961 56 Q CA 0.707 56.268 55.803 -0.405 0.000 0.945 56 Q CB -0.479 27.939 28.738 -0.533 0.000 1.012 56 Q HN 0.621 nan 8.270 nan 0.000 0.515 57 H N 0.816 119.844 119.070 -0.070 0.000 2.492 57 H HA 0.531 5.042 4.556 -0.074 0.000 0.345 57 H C 0.042 175.362 175.328 -0.014 0.000 1.136 57 H CA -0.987 55.035 56.048 -0.043 0.000 1.202 57 H CB 1.597 31.340 29.762 -0.032 0.000 1.524 57 H HN 0.207 nan 8.280 nan 0.000 0.506 58 I N -1.242 119.408 120.570 0.134 0.000 2.797 58 I HA 0.276 4.402 4.170 -0.073 0.000 0.310 58 I C 0.408 176.573 176.117 0.080 0.000 0.990 58 I CA -0.796 60.555 61.300 0.085 0.000 1.228 58 I CB 1.137 39.180 38.000 0.073 0.000 1.406 58 I HN 0.453 nan 8.210 nan 0.000 0.534 59 D N 1.883 122.316 120.400 0.055 0.000 2.157 59 D HA -0.235 4.361 4.640 -0.073 0.000 0.191 59 D C 2.307 178.631 176.300 0.040 0.000 1.004 59 D CA 2.406 56.432 54.000 0.042 0.000 0.854 59 D CB -0.292 40.527 40.800 0.032 0.000 0.936 59 D HN 0.818 nan 8.370 nan 0.000 0.446 60 S N -0.105 115.623 115.700 0.047 0.000 2.440 60 S HA -0.204 4.223 4.470 -0.073 0.000 0.238 60 S C 1.720 176.347 174.600 0.046 0.000 1.010 60 S CA 0.915 59.142 58.200 0.045 0.000 0.972 60 S CB -0.369 62.863 63.200 0.054 0.000 0.774 60 S HN 0.361 nan 8.310 nan 0.000 0.501 61 Q N 0.675 120.508 119.800 0.055 0.000 2.389 61 Q HA 0.137 4.434 4.340 -0.073 0.000 0.204 61 Q C 1.945 177.933 176.000 -0.019 0.000 0.944 61 Q CA 0.452 56.278 55.803 0.038 0.000 0.908 61 Q CB -0.056 28.728 28.738 0.076 0.000 1.002 61 Q HN 0.637 nan 8.270 nan 0.000 0.493 62 K N 1.041 121.433 120.400 -0.013 0.000 2.032 62 K HA -0.162 4.114 4.320 -0.073 0.000 0.209 62 K C 1.844 178.427 176.600 -0.029 0.000 1.048 62 K CA 1.181 57.447 56.287 -0.036 0.000 0.927 62 K CB -0.021 32.473 32.500 -0.011 0.000 0.712 62 K HN 0.073 nan 8.250 nan 0.000 0.441 63 K N 0.358 120.753 120.400 -0.008 0.000 2.155 63 K HA -0.021 4.255 4.320 -0.073 0.000 0.203 63 K C 2.210 178.808 176.600 -0.004 0.000 1.052 63 K CA 0.888 57.173 56.287 -0.003 0.000 0.948 63 K CB -0.026 32.477 32.500 0.006 0.000 0.728 63 K HN 0.128 nan 8.250 nan 0.000 0.448 64 A N 1.465 124.284 122.820 -0.001 0.000 1.930 64 A HA -0.128 4.148 4.320 -0.073 0.000 0.217 64 A C 2.053 179.633 177.584 -0.007 0.000 1.175 64 A CA 1.152 53.192 52.037 0.005 0.000 0.627 64 A CB -0.497 18.517 19.000 0.023 0.000 0.815 64 A HN 0.154 nan 8.150 nan 0.000 0.443 65 I N -0.305 120.240 120.570 -0.041 0.000 2.179 65 I HA -0.216 3.910 4.170 -0.073 0.000 0.242 65 I C 2.400 178.501 176.117 -0.026 0.000 1.088 65 I CA 1.241 62.503 61.300 -0.062 0.000 1.357 65 I CB -0.326 37.577 38.000 -0.162 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 E N 0.564 120.751 120.200 -0.021 0.000 2.077 66 E HA -0.235 4.072 4.350 -0.073 0.000 0.193 66 E C 2.132 178.739 176.600 0.012 0.000 0.989 66 E CA 0.990 57.388 56.400 -0.002 0.000 0.800 66 E CB -0.428 29.270 29.700 -0.002 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.206 120.712 120.500 0.010 0.000 2.073 67 R HA -0.134 4.163 4.340 -0.073 0.000 0.234 67 R C 2.321 178.635 176.300 0.023 0.000 1.134 67 R CA 1.662 57.771 56.100 0.015 0.000 0.952 67 R CB -0.213 30.094 30.300 0.012 0.000 0.850 67 R HN 0.070 nan 8.270 nan 0.000 0.433 68 M N 1.354 120.968 119.600 0.024 0.000 2.108 68 M HA -0.157 4.279 4.480 -0.073 0.000 0.261 68 M C 1.643 177.975 176.300 0.054 0.000 1.066 68 M CA 1.849 57.169 55.300 0.033 0.000 1.107 68 M CB -0.077 32.542 32.600 0.033 0.000 1.356 68 M HN 0.036 nan 8.290 nan 0.000 0.406 69 K N -0.306 120.128 120.400 0.057 0.000 2.057 69 K HA -0.149 4.128 4.320 -0.073 0.000 0.206 69 K C 1.650 178.312 176.600 0.102 0.000 1.050 69 K CA 1.516 57.859 56.287 0.093 0.000 0.935 69 K CB -0.358 32.187 32.500 0.075 0.000 0.715 69 K HN 0.364 nan 8.250 nan 0.000 0.439 70 D N 0.222 120.659 120.400 0.061 0.000 2.104 70 D HA -0.129 4.467 4.640 -0.073 0.000 0.194 70 D C 1.881 178.201 176.300 0.034 0.000 0.994 70 D CA 1.404 55.429 54.000 0.041 0.000 0.830 70 D CB -0.506 40.308 40.800 0.024 0.000 0.959 70 D HN 0.124 nan 8.370 nan 0.000 0.452 71 T N 1.153 115.730 114.554 0.038 0.000 2.684 71 T HA -0.091 4.215 4.350 -0.073 0.000 0.267 71 T C 2.227 176.958 174.700 0.052 0.000 1.036 71 T CA 0.674 62.795 62.100 0.035 0.000 1.148 71 T CB -0.342 68.545 68.868 0.031 0.000 0.863 71 T HN 0.123 nan 8.240 nan 0.000 0.436 72 L N 0.464 121.741 121.223 0.089 0.000 2.046 72 L HA -0.081 4.216 4.340 -0.073 0.000 0.208 72 L C 2.858 179.788 176.870 0.100 0.000 1.077 72 L CA 1.373 56.295 54.840 0.136 0.000 0.747 72 L CB -0.542 41.637 42.059 0.200 0.000 0.896 72 L HN 0.162 nan 8.230 nan 0.000 0.432 73 R N 0.420 120.927 120.500 0.011 0.000 2.073 73 R HA -0.205 4.091 4.340 -0.073 0.000 0.234 73 R C 2.323 178.533 176.300 -0.150 0.000 1.134 73 R CA 1.766 57.676 56.100 -0.317 0.000 0.952 73 R CB -0.260 29.854 30.300 -0.311 0.000 0.850 73 R HN 0.214 nan 8.270 nan 0.000 0.433 74 I N 0.735 121.268 120.570 -0.063 0.000 2.439 74 I HA -0.160 3.966 4.170 -0.073 0.000 0.251 74 I C 1.693 177.792 176.117 -0.030 0.000 1.139 74 I CA 1.615 62.887 61.300 -0.047 0.000 1.438 74 I CB -0.180 37.802 38.000 -0.029 0.000 1.085 74 I HN 0.146 nan 8.210 nan 0.000 0.427 75 T N -0.284 114.274 114.554 0.007 0.000 2.746 75 T HA -0.237 4.070 4.350 -0.073 0.000 0.267 75 T C 1.714 176.426 174.700 0.020 0.000 1.039 75 T CA 1.976 64.092 62.100 0.025 0.000 1.142 75 T CB -0.536 68.372 68.868 0.066 0.000 0.866 75 T HN 0.474 nan 8.240 nan 0.000 0.444 76 Y N 1.923 122.183 120.300 -0.066 0.000 2.114 76 Y HA -0.067 4.436 4.550 -0.079 0.000 0.284 76 Y C 1.983 177.830 175.900 -0.087 0.000 1.143 76 Y CA 1.144 59.197 58.100 -0.078 0.000 1.135 76 Y CB -0.661 37.722 38.460 -0.128 0.000 0.980 76 Y HN 0.117 nan 8.280 nan 0.000 0.499 77 L N -0.226 120.847 121.223 -0.251 0.000 2.187 77 L HA -0.199 4.097 4.340 -0.073 0.000 0.213 77 L C 2.128 178.850 176.870 -0.248 0.000 1.100 77 L CA 1.903 56.569 54.840 -0.290 0.000 0.765 77 L CB -0.922 41.062 42.059 -0.127 0.000 0.904 77 L HN 0.416 nan 8.230 nan 0.000 0.437 78 T N -4.677 109.771 114.554 -0.176 0.000 3.086 78 T HA 0.098 4.405 4.350 -0.073 0.000 0.250 78 T C 0.615 175.242 174.700 -0.122 0.000 1.074 78 T CA -0.220 61.807 62.100 -0.122 0.000 0.988 78 T CB 0.015 68.840 68.868 -0.071 0.000 0.988 78 T HN 0.355 nan 8.240 nan 0.000 0.530 79 E N 0.854 120.948 120.200 -0.176 0.000 2.476 79 E HA -0.143 4.163 4.350 -0.073 0.000 0.251 79 E C -0.791 175.781 176.600 -0.047 0.000 1.130 79 E CA 0.374 56.696 56.400 -0.129 0.000 0.736 79 E CB -2.218 27.412 29.700 -0.117 0.000 1.298 79 E HN 0.502 nan 8.360 nan 0.000 0.400 80 T N 1.153 115.691 114.554 -0.028 0.000 2.851 80 T HA 0.114 4.420 4.350 -0.073 0.000 0.298 80 T C 0.403 175.128 174.700 0.042 0.000 0.977 80 T CA -0.237 61.866 62.100 0.004 0.000 1.126 80 T CB 1.024 69.895 68.868 0.004 0.000 0.916 80 T HN 0.121 nan 8.240 nan 0.000 0.529 81 K N 4.125 124.548 120.400 0.037 0.000 2.416 81 K HA 0.202 4.478 4.320 -0.073 0.000 0.283 81 K C -0.326 176.306 176.600 0.054 0.000 1.037 81 K CA -0.179 56.141 56.287 0.055 0.000 0.995 81 K CB 0.221 32.739 32.500 0.031 0.000 0.938 81 K HN 0.548 nan 8.250 nan 0.000 0.475 82 I N 4.220 124.839 120.570 0.082 0.000 2.365 82 I HA -0.025 4.102 4.170 -0.073 0.000 0.291 82 I C 1.069 177.168 176.117 -0.031 0.000 1.004 82 I CA -0.302 61.022 61.300 0.040 0.000 1.311 82 I CB 1.398 39.456 38.000 0.096 0.000 1.401 82 I HN 0.823 nan 8.210 nan 0.000 0.491 83 D N 5.564 125.940 120.400 -0.041 0.000 2.278 83 D HA 0.076 4.672 4.640 -0.073 0.000 0.228 83 D C 0.275 176.523 176.300 -0.086 0.000 1.020 83 D CA 1.453 55.421 54.000 -0.054 0.000 0.922 83 D CB 0.524 41.301 40.800 -0.038 0.000 1.051 83 D HN 0.406 nan 8.370 nan 0.000 0.452 84 K N -0.589 119.759 120.400 -0.088 0.000 2.400 84 K HA 0.621 4.897 4.320 -0.073 0.000 0.246 84 K C -0.948 175.569 176.600 -0.139 0.000 0.995 84 K CA -0.743 55.481 56.287 -0.106 0.000 0.840 84 K CB 2.721 35.174 32.500 -0.079 0.000 1.293 84 K HN -0.004 nan 8.250 nan 0.000 0.445 85 L N 1.267 122.391 121.223 -0.165 0.000 2.409 85 L HA 0.411 4.707 4.340 -0.073 0.000 0.272 85 L C -1.011 175.765 176.870 -0.156 0.000 0.980 85 L CA -0.999 53.703 54.840 -0.230 0.000 0.826 85 L CB 1.958 43.723 42.059 -0.490 0.000 1.268 85 L HN 0.715 nan 8.230 nan 0.000 0.407 86 c N 5.521 124.012 118.600 -0.183 0.000 2.285 86 c HA 0.769 5.295 4.570 -0.073 0.000 0.335 86 c C 0.107 174.041 174.090 -0.259 0.000 1.267 86 c CA -0.396 55.814 56.329 -0.198 0.000 1.762 86 c CB 0.083 42.444 42.510 -0.249 0.000 2.365 86 c HN 0.593 nan 8.230 nan 0.000 0.527 87 V N 4.574 124.395 119.914 -0.155 0.000 2.962 87 V HA 0.686 4.762 4.120 -0.073 0.000 0.313 87 V C -0.837 175.221 176.094 -0.060 0.000 1.099 87 V CA -0.877 61.376 62.300 -0.077 0.000 0.971 87 V CB 1.679 33.636 31.823 0.223 0.000 1.028 87 V HN 0.919 nan 8.190 nan 0.000 0.430 88 W N 3.735 125.091 121.300 0.093 0.000 2.335 88 W HA 0.335 4.966 4.660 -0.049 0.000 0.306 88 W C 0.531 177.117 176.519 0.111 0.000 1.216 88 W CA -0.149 57.244 57.345 0.079 0.000 1.237 88 W CB 1.347 30.837 29.460 0.049 0.000 1.243 88 W HN 1.013 nan 8.180 nan 0.000 0.493 89 N N 1.275 120.161 118.700 0.309 0.000 2.314 89 N HA -0.145 4.552 4.740 -0.073 0.000 0.200 89 N C 0.325 175.943 175.510 0.179 0.000 1.135 89 N CA 0.078 53.268 53.050 0.234 0.000 0.835 89 N CB -0.487 38.121 38.487 0.201 0.000 0.989 89 N HN 0.256 nan 8.380 nan 0.000 0.478 90 N N 0.272 119.085 118.700 0.189 0.000 2.295 90 N HA 0.061 4.757 4.740 -0.073 0.000 0.221 90 N C -0.586 174.972 175.510 0.080 0.000 1.129 90 N CA -0.020 53.097 53.050 0.112 0.000 0.836 90 N CB 0.326 38.867 38.487 0.090 0.000 1.040 90 N HN -0.021 nan 8.380 nan 0.000 0.494 91 K N -0.381 120.082 120.400 0.105 0.000 2.512 91 K HA 0.456 4.732 4.320 -0.073 0.000 0.263 91 K C -1.039 175.600 176.600 0.065 0.000 0.966 91 K CA -0.395 55.935 56.287 0.072 0.000 0.851 91 K CB 1.925 34.477 32.500 0.087 0.000 1.395 91 K HN -0.087 nan 8.250 nan 0.000 0.440 92 T N 2.934 117.508 114.554 0.033 0.000 2.840 92 T HA 0.437 4.743 4.350 -0.073 0.000 0.287 92 T C -2.360 172.339 174.700 -0.002 0.000 0.991 92 T CA -1.229 60.876 62.100 0.008 0.000 0.964 92 T CB 1.677 70.543 68.868 -0.003 0.000 0.954 92 T HN 0.250 nan 8.240 nan 0.000 0.438 93 P HA 0.205 nan 4.420 nan 0.000 0.272 93 P C -0.117 177.195 177.300 0.020 0.000 1.254 93 P CA -0.609 62.461 63.100 -0.049 0.000 0.795 93 P CB 0.378 32.030 31.700 -0.081 0.000 1.022 94 N N -0.641 118.058 118.700 -0.002 0.000 2.412 94 N HA 0.122 4.818 4.740 -0.073 0.000 0.254 94 N C -0.062 175.628 175.510 0.300 0.000 1.232 94 N CA 0.230 53.384 53.050 0.173 0.000 0.880 94 N CB 0.156 38.774 38.487 0.219 0.000 1.076 94 N HN 0.252 nan 8.380 nan 0.000 0.458 95 S N 2.532 118.430 115.700 0.330 0.000 2.475 95 S HA 0.320 4.746 4.470 -0.073 0.000 0.281 95 S C -0.011 174.809 174.600 0.365 0.000 1.198 95 S CA -0.835 57.587 58.200 0.371 0.000 1.063 95 S CB 0.182 63.641 63.200 0.431 0.000 0.972 95 S HN 0.319 nan 8.310 nan 0.000 0.486 96 I N 4.768 125.491 120.570 0.255 0.000 2.533 96 I HA 0.188 4.314 4.170 -0.073 0.000 0.284 96 I C 1.141 177.257 176.117 -0.001 0.000 1.109 96 I CA -0.238 61.104 61.300 0.071 0.000 1.412 96 I CB 1.021 39.043 38.000 0.036 0.000 1.396 96 I HN 0.831 nan 8.210 nan 0.000 0.543 97 A N 5.363 127.965 122.820 -0.363 0.000 1.993 97 A HA 0.718 4.994 4.320 -0.073 0.000 0.207 97 A C 0.827 178.205 177.584 -0.344 0.000 1.224 97 A CA 0.716 52.347 52.037 -0.676 0.000 0.749 97 A CB 0.303 18.396 19.000 -1.512 0.000 0.884 97 A HN 0.767 nan 8.150 nan 0.000 0.467 98 A N -1.153 121.506 122.820 -0.270 0.000 2.610 98 A HA 0.701 4.977 4.320 -0.073 0.000 0.291 98 A C -1.355 176.145 177.584 -0.139 0.000 1.086 98 A CA -0.205 51.732 52.037 -0.167 0.000 0.677 98 A CB 0.662 19.563 19.000 -0.165 0.000 1.278 98 A HN 0.764 nan 8.150 nan 0.000 0.414 99 I N 0.586 121.100 120.570 -0.092 0.000 2.802 99 I HA 0.691 4.817 4.170 -0.073 0.000 0.298 99 I C -0.640 175.443 176.117 -0.056 0.000 1.176 99 I CA -0.322 60.930 61.300 -0.080 0.000 1.025 99 I CB 2.338 40.310 38.000 -0.046 0.000 1.243 99 I HN 0.971 nan 8.210 nan 0.000 0.424 100 S N 6.474 122.141 115.700 -0.055 0.000 2.526 100 S HA 0.804 5.230 4.470 -0.073 0.000 0.293 100 S C -0.942 173.642 174.600 -0.027 0.000 1.092 100 S CA -0.824 57.354 58.200 -0.038 0.000 0.980 100 S CB 1.957 65.131 63.200 -0.042 0.000 1.048 100 S HN 0.587 nan 8.310 nan 0.000 0.483 101 M N 2.515 122.107 119.600 -0.014 0.000 2.395 101 M HA 0.622 5.058 4.480 -0.073 0.000 0.307 101 M C -0.697 175.599 176.300 -0.007 0.000 1.091 101 M CA -0.173 55.125 55.300 -0.004 0.000 0.919 101 M CB 2.391 34.995 32.600 0.006 0.000 1.662 101 M HN 0.880 nan 8.290 nan 0.000 0.440 102 K N 1.736 122.133 120.400 -0.005 0.000 2.572 102 K HA 0.362 4.638 4.320 -0.073 0.000 0.263 102 K C -1.720 174.879 176.600 -0.003 0.000 0.932 102 K CA -0.717 55.566 56.287 -0.006 0.000 0.838 102 K CB 1.665 34.159 32.500 -0.010 0.000 1.366 102 K HN 0.748 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.696 4.740 -0.073 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667