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 1lt5_1_G 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.232 nan 4.420 nan 0.000 0.268 2 P C 0.657 177.963 177.300 0.010 0.000 1.208 2 P CA 0.052 63.161 63.100 0.015 0.000 0.777 2 P CB 0.633 32.349 31.700 0.027 0.000 0.875 3 Q N -0.306 119.496 119.800 0.004 0.000 2.378 3 Q HA 0.091 4.430 4.340 -0.002 0.000 0.216 3 Q C 0.565 176.564 176.000 -0.002 0.000 0.892 3 Q CA 0.789 56.592 55.803 0.001 0.000 0.931 3 Q CB 0.533 29.270 28.738 -0.001 0.000 1.086 3 Q HN 0.720 nan 8.270 nan 0.000 0.528 4 T N -3.491 111.061 114.554 -0.003 0.000 2.865 4 T HA 0.429 4.778 4.350 -0.002 0.000 0.294 4 T C 0.763 175.456 174.700 -0.011 0.000 1.119 4 T CA -0.787 61.307 62.100 -0.009 0.000 1.007 4 T CB 1.134 69.995 68.868 -0.013 0.000 1.225 4 T HN 0.008 nan 8.240 nan 0.000 0.515 5 I N 0.977 121.534 120.570 -0.022 0.000 2.394 5 I HA -0.105 4.064 4.170 -0.002 0.000 0.251 5 I C 2.585 178.682 176.117 -0.034 0.000 1.136 5 I CA 2.122 63.402 61.300 -0.034 0.000 1.425 5 I CB -0.166 37.804 38.000 -0.050 0.000 1.079 5 I HN 1.007 nan 8.210 nan 0.000 0.425 6 T N -2.088 112.448 114.554 -0.030 0.000 2.777 6 T HA -0.254 4.095 4.350 -0.002 0.000 0.266 6 T C 1.788 176.480 174.700 -0.013 0.000 1.040 6 T CA 1.560 63.643 62.100 -0.029 0.000 1.141 6 T CB -0.469 68.381 68.868 -0.030 0.000 0.868 6 T HN 0.556 nan 8.240 nan 0.000 0.444 7 E N 0.583 120.778 120.200 -0.007 0.000 2.077 7 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 7 E C 2.269 178.880 176.600 0.019 0.000 0.989 7 E CA 1.014 57.415 56.400 0.001 0.000 0.800 7 E CB -0.321 29.379 29.700 -0.000 0.000 0.746 7 E HN 0.610 nan 8.360 nan 0.000 0.452 8 L N 0.354 121.594 121.223 0.028 0.000 2.046 8 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 8 L C 2.622 179.571 176.870 0.132 0.000 1.077 8 L CA 1.529 56.415 54.840 0.076 0.000 0.747 8 L CB -0.383 41.706 42.059 0.050 0.000 0.896 8 L HN 0.387 nan 8.230 nan 0.000 0.432 9 c N -0.584 118.044 118.600 0.048 0.000 2.425 9 c HA -0.133 4.436 4.570 -0.002 0.000 0.277 9 c C 2.964 177.110 174.090 0.093 0.000 1.280 9 c CA 1.414 57.761 56.329 0.029 0.000 1.744 9 c CB -0.828 41.646 42.510 -0.059 0.000 1.989 9 c HN 0.641 nan 8.230 nan 0.000 0.491 10 S N 0.230 115.961 115.700 0.051 0.000 2.507 10 S HA -0.092 4.377 4.470 -0.002 0.000 0.235 10 S C 1.420 176.029 174.600 0.014 0.000 0.988 10 S CA 0.785 59.004 58.200 0.031 0.000 0.944 10 S CB -0.403 62.800 63.200 0.005 0.000 0.762 10 S HN 0.722 nan 8.310 nan 0.000 0.526 11 E N -0.312 119.887 120.200 -0.001 0.000 2.502 11 E HA 0.033 4.381 4.350 -0.002 0.000 0.194 11 E C -0.676 175.660 176.600 -0.440 0.000 1.062 11 E CA 0.417 56.691 56.400 -0.210 0.000 0.867 11 E CB 0.201 29.726 29.700 -0.291 0.000 0.888 11 E HN 0.531 nan 8.360 nan 0.000 0.510 12 Y N -0.295 120.028 120.300 0.039 0.000 2.509 12 Y HA 0.418 4.967 4.550 -0.002 0.000 0.341 12 Y C 0.359 176.320 175.900 0.101 0.000 1.038 12 Y CA -1.321 56.839 58.100 0.100 0.000 1.089 12 Y CB 1.007 39.552 38.460 0.141 0.000 1.241 12 Y HN -0.229 nan 8.280 nan 0.000 0.468 13 R N 1.071 121.747 120.500 0.294 0.000 2.500 13 R HA 0.331 4.670 4.340 -0.002 0.000 0.277 13 R C -0.458 176.017 176.300 0.293 0.000 1.026 13 R CA -0.622 55.606 56.100 0.212 0.000 1.058 13 R CB -0.228 30.165 30.300 0.155 0.000 1.078 13 R HN 0.809 nan 8.270 nan 0.000 0.509 14 N N -0.339 118.490 118.700 0.214 0.000 2.776 14 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 14 N C -1.182 174.486 175.510 0.263 0.000 1.111 14 N CA 1.221 54.414 53.050 0.239 0.000 0.711 14 N CB -1.221 37.428 38.487 0.269 0.000 1.065 14 N HN 0.825 nan 8.380 nan 0.000 0.556 15 T N -2.160 112.483 114.554 0.148 0.000 2.942 15 T HA 0.679 5.027 4.350 -0.002 0.000 0.289 15 T C -0.580 174.131 174.700 0.017 0.000 1.044 15 T CA -0.847 61.261 62.100 0.013 0.000 1.023 15 T CB 2.707 71.499 68.868 -0.127 0.000 1.123 15 T HN 0.286 nan 8.240 nan 0.000 0.512 16 Q N 0.564 120.360 119.800 -0.006 0.000 2.472 16 Q HA 0.563 4.902 4.340 -0.002 0.000 0.281 16 Q C -1.754 174.228 176.000 -0.030 0.000 0.997 16 Q CA -1.181 54.611 55.803 -0.019 0.000 0.828 16 Q CB 1.620 30.350 28.738 -0.013 0.000 1.443 16 Q HN 0.563 nan 8.270 nan 0.000 0.390 17 I N 2.307 122.826 120.570 -0.085 0.000 2.359 17 I HA 0.353 4.521 4.170 -0.002 0.000 0.294 17 I C -1.043 174.997 176.117 -0.128 0.000 0.987 17 I CA -0.659 60.596 61.300 -0.075 0.000 1.225 17 I CB 0.783 38.735 38.000 -0.079 0.000 1.366 17 I HN 0.685 nan 8.210 nan 0.000 0.466 18 Y N 3.625 123.856 120.300 -0.116 0.000 2.335 18 Y HA 0.259 4.808 4.550 -0.002 0.000 0.338 18 Y C 0.615 176.435 175.900 -0.133 0.000 0.977 18 Y CA -0.444 57.601 58.100 -0.093 0.000 1.114 18 Y CB 1.824 40.230 38.460 -0.090 0.000 1.182 18 Y HN 0.386 nan 8.280 nan 0.000 0.463 19 T N 5.750 120.313 114.554 0.015 0.000 2.747 19 T HA 0.239 4.588 4.350 -0.002 0.000 0.301 19 T C 1.096 175.767 174.700 -0.049 0.000 0.952 19 T CA -0.215 61.864 62.100 -0.034 0.000 0.983 19 T CB 0.285 69.129 68.868 -0.039 0.000 0.930 19 T HN 0.476 nan 8.240 nan 0.000 0.494 20 I N 2.473 122.961 120.570 -0.136 0.000 2.512 20 I HA 0.090 4.259 4.170 -0.002 0.000 0.247 20 I C 1.553 177.574 176.117 -0.159 0.000 1.094 20 I CA 0.655 61.799 61.300 -0.260 0.000 1.427 20 I CB -0.974 36.652 38.000 -0.623 0.000 1.149 20 I HN 0.815 nan 8.210 nan 0.000 0.438 21 N N 2.349 120.981 118.700 -0.112 0.000 2.714 21 N HA -0.213 4.526 4.740 -0.002 0.000 0.253 21 N C -0.728 174.769 175.510 -0.021 0.000 1.024 21 N CA 0.522 53.542 53.050 -0.049 0.000 0.726 21 N CB -0.442 38.026 38.487 -0.032 0.000 0.908 21 N HN 0.484 nan 8.380 nan 0.000 0.542 22 D N -0.289 120.109 120.400 -0.004 0.000 2.694 22 D HA 0.221 4.860 4.640 -0.002 0.000 0.260 22 D C -1.205 175.213 176.300 0.197 0.000 1.250 22 D CA -0.535 53.515 54.000 0.084 0.000 0.763 22 D CB 0.991 41.854 40.800 0.105 0.000 1.311 22 D HN 0.338 nan 8.370 nan 0.000 0.420 23 K N 0.945 121.473 120.400 0.213 0.000 2.098 23 K HA 0.569 4.888 4.320 -0.002 0.000 0.257 23 K C 0.150 176.954 176.600 0.341 0.000 0.999 23 K CA -0.716 55.709 56.287 0.230 0.000 0.924 23 K CB 1.004 33.564 32.500 0.100 0.000 1.028 23 K HN 0.362 nan 8.250 nan 0.000 0.466 24 I N 2.779 123.495 120.570 0.243 0.000 2.618 24 I HA -0.116 4.053 4.170 -0.002 0.000 0.284 24 I C 1.197 177.378 176.117 0.107 0.000 1.146 24 I CA -0.268 61.023 61.300 -0.016 0.000 1.425 24 I CB 0.628 38.672 38.000 0.072 0.000 1.383 24 I HN 0.672 nan 8.210 nan 0.000 0.562 25 L N 5.552 126.759 121.223 -0.027 0.000 2.102 25 L HA 0.153 4.492 4.340 -0.002 0.000 0.202 25 L C 0.710 177.648 176.870 0.113 0.000 1.076 25 L CA 1.612 56.498 54.840 0.078 0.000 0.761 25 L CB 0.105 42.186 42.059 0.037 0.000 0.921 25 L HN 0.576 nan 8.230 nan 0.000 0.444 26 S N -1.811 113.859 115.700 -0.050 0.000 2.548 26 S HA 0.456 4.925 4.470 -0.002 0.000 0.286 26 S C -1.734 172.695 174.600 -0.286 0.000 1.098 26 S CA -0.328 57.783 58.200 -0.148 0.000 0.930 26 S CB 1.748 64.873 63.200 -0.125 0.000 1.070 26 S HN 0.158 nan 8.310 nan 0.000 0.480 27 Y N 1.277 121.201 120.300 -0.627 0.000 2.338 27 Y HA 0.590 5.140 4.550 0.000 0.000 0.333 27 Y C -0.950 174.740 175.900 -0.350 0.000 0.968 27 Y CA -0.189 57.575 58.100 -0.560 0.000 1.123 27 Y CB 1.475 39.388 38.460 -0.912 0.000 1.165 27 Y HN 0.585 nan 8.280 nan 0.000 0.452 28 T N 6.472 120.607 114.554 -0.698 0.000 2.812 28 T HA 0.301 4.650 4.350 -0.002 0.000 0.282 28 T C -1.405 172.896 174.700 -0.665 0.000 0.990 28 T CA -0.750 61.047 62.100 -0.505 0.000 0.960 28 T CB 1.323 70.016 68.868 -0.291 0.000 0.948 28 T HN 0.695 nan 8.240 nan 0.000 0.438 29 E N 1.909 121.837 120.200 -0.454 0.000 2.234 29 E HA 0.561 4.910 4.350 -0.002 0.000 0.266 29 E C -1.273 175.241 176.600 -0.142 0.000 0.877 29 E CA -0.568 55.645 56.400 -0.312 0.000 0.758 29 E CB 1.451 31.052 29.700 -0.165 0.000 1.170 29 E HN 0.514 nan 8.360 nan 0.000 0.415 30 S N 4.038 119.671 115.700 -0.111 0.000 2.500 30 S HA 0.383 4.852 4.470 -0.002 0.000 0.301 30 S C 0.167 174.742 174.600 -0.041 0.000 1.092 30 S CA -0.669 57.490 58.200 -0.068 0.000 1.030 30 S CB 0.903 64.061 63.200 -0.070 0.000 1.031 30 S HN 0.679 nan 8.310 nan 0.000 0.483 31 M N 3.665 123.249 119.600 -0.027 0.000 2.412 31 M HA 0.599 5.078 4.480 -0.002 0.000 0.315 31 M C 0.376 176.667 176.300 -0.015 0.000 1.092 31 M CA -0.555 54.735 55.300 -0.016 0.000 0.974 31 M CB 0.295 32.890 32.600 -0.008 0.000 1.437 31 M HN 0.478 nan 8.290 nan 0.000 0.524 32 A N 1.707 124.515 122.820 -0.020 0.000 2.498 32 A HA 0.561 4.880 4.320 -0.002 0.000 0.239 32 A C 0.845 178.420 177.584 -0.014 0.000 1.068 32 A CA 0.158 52.184 52.037 -0.017 0.000 0.766 32 A CB -0.279 18.708 19.000 -0.021 0.000 1.003 32 A HN 0.627 nan 8.150 nan 0.000 0.497 33 G N 0.502 109.295 108.800 -0.011 0.000 2.305 33 G HA2 0.377 4.336 3.960 -0.002 0.000 0.243 33 G HA3 0.377 4.336 3.960 -0.002 0.000 0.243 33 G C 0.442 175.336 174.900 -0.010 0.000 1.288 33 G CA 0.289 45.383 45.100 -0.009 0.000 0.901 33 G HN 1.022 nan 8.290 nan 0.000 0.516 34 K N -0.356 120.040 120.400 -0.007 0.000 3.500 34 K HA -0.186 4.133 4.320 -0.002 0.000 0.313 34 K C 1.100 177.695 176.600 -0.009 0.000 1.338 34 K CA 1.575 57.858 56.287 -0.007 0.000 0.963 34 K CB -1.093 31.403 32.500 -0.008 0.000 1.267 34 K HN 0.507 nan 8.250 nan 0.000 0.448 35 R N 0.602 121.094 120.500 -0.013 0.000 2.637 35 R HA 0.174 4.513 4.340 -0.002 0.000 0.446 35 R C -1.269 175.018 176.300 -0.023 0.000 1.024 35 R CA -0.232 55.857 56.100 -0.018 0.000 1.080 35 R CB 0.558 30.844 30.300 -0.024 0.000 1.421 35 R HN 0.119 nan 8.270 nan 0.000 0.593 36 E N 1.902 122.092 120.200 -0.016 0.000 1.791 36 E HA 0.172 4.521 4.350 -0.002 0.000 0.263 36 E C 0.104 176.692 176.600 -0.021 0.000 1.213 36 E CA 0.199 56.588 56.400 -0.018 0.000 0.991 36 E CB 0.225 29.919 29.700 -0.010 0.000 1.068 36 E HN 0.335 nan 8.360 nan 0.000 0.417 37 M N -1.240 118.338 119.600 -0.038 0.000 2.924 37 M HA 0.689 5.168 4.480 -0.002 0.000 0.271 37 M C -1.309 174.935 176.300 -0.092 0.000 1.280 37 M CA -1.241 54.032 55.300 -0.044 0.000 0.813 37 M CB 1.559 34.139 32.600 -0.033 0.000 1.658 37 M HN -0.047 nan 8.290 nan 0.000 0.467 38 V N 1.454 121.306 119.914 -0.104 0.000 2.789 38 V HA 0.668 4.787 4.120 -0.002 0.000 0.311 38 V C -0.992 175.000 176.094 -0.170 0.000 1.073 38 V CA -0.534 61.639 62.300 -0.212 0.000 0.921 38 V CB 2.331 34.049 31.823 -0.175 0.000 1.009 38 V HN 0.733 nan 8.190 nan 0.000 0.426 39 I N 5.566 125.983 120.570 -0.254 0.000 2.498 39 I HA 0.610 4.779 4.170 -0.002 0.000 0.290 39 I C -0.646 175.344 176.117 -0.212 0.000 1.032 39 I CA -0.596 60.602 61.300 -0.170 0.000 1.073 39 I CB 1.942 39.846 38.000 -0.161 0.000 1.251 39 I HN 0.594 nan 8.210 nan 0.000 0.426 40 I N 2.361 122.856 120.570 -0.124 0.000 2.785 40 I HA 0.850 5.019 4.170 -0.002 0.000 0.302 40 I C -0.327 175.656 176.117 -0.223 0.000 1.069 40 I CA -0.368 60.827 61.300 -0.176 0.000 1.045 40 I CB 2.422 40.344 38.000 -0.129 0.000 1.236 40 I HN 0.594 nan 8.210 nan 0.000 0.429 41 T N 0.656 115.006 114.554 -0.339 0.000 2.906 41 T HA 0.726 5.075 4.350 -0.002 0.000 0.295 41 T C -1.002 173.405 174.700 -0.488 0.000 1.075 41 T CA -0.539 61.381 62.100 -0.300 0.000 1.005 41 T CB 1.692 70.464 68.868 -0.160 0.000 1.136 41 T HN 0.462 nan 8.240 nan 0.000 0.498 42 F N 0.813 120.787 119.950 0.041 0.000 2.579 42 F HA 0.503 5.028 4.527 -0.002 0.000 0.324 42 F C 1.406 177.232 175.800 0.042 0.000 1.058 42 F CA -1.405 56.637 58.000 0.071 0.000 0.944 42 F CB 2.191 41.254 39.000 0.105 0.000 1.245 42 F HN 0.742 nan 8.300 nan 0.000 0.477 43 K N -1.165 119.373 120.400 0.230 0.000 2.360 43 K HA -0.112 4.207 4.320 -0.002 0.000 0.201 43 K C 1.439 178.112 176.600 0.121 0.000 1.046 43 K CA 1.655 58.023 56.287 0.134 0.000 0.945 43 K CB -0.751 31.815 32.500 0.110 0.000 0.750 43 K HN 0.518 nan 8.250 nan 0.000 0.464 44 S N -0.529 115.268 115.700 0.162 0.000 2.399 44 S HA 0.045 4.514 4.470 -0.002 0.000 0.231 44 S C 1.823 176.478 174.600 0.092 0.000 1.022 44 S CA 0.686 58.958 58.200 0.119 0.000 0.983 44 S CB -0.621 62.657 63.200 0.130 0.000 0.803 44 S HN 0.701 nan 8.310 nan 0.000 0.480 45 G N 0.511 109.369 108.800 0.096 0.000 2.260 45 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.179 45 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.179 45 G C -0.348 174.541 174.900 -0.018 0.000 1.002 45 G CA -0.170 44.951 45.100 0.034 0.000 0.677 45 G HN 0.505 nan 8.290 nan 0.000 0.486 46 E N 1.335 121.540 120.200 0.008 0.000 2.373 46 E HA 0.513 4.862 4.350 -0.002 0.000 0.267 46 E C -0.371 176.009 176.600 -0.365 0.000 1.032 46 E CA 0.303 56.560 56.400 -0.237 0.000 0.889 46 E CB 1.184 30.765 29.700 -0.198 0.000 0.984 46 E HN 0.134 nan 8.360 nan 0.000 0.425 47 T N 2.757 116.884 114.554 -0.710 0.000 2.861 47 T HA 0.612 4.961 4.350 -0.002 0.000 0.287 47 T C -0.791 173.396 174.700 -0.855 0.000 1.003 47 T CA -0.489 61.290 62.100 -0.535 0.000 0.977 47 T CB 0.359 69.052 68.868 -0.293 0.000 0.996 47 T HN 0.228 nan 8.240 nan 0.000 0.448 48 F N 1.410 121.340 119.950 -0.033 0.000 2.629 48 F HA 0.624 5.150 4.527 -0.002 0.000 0.316 48 F C -0.012 175.774 175.800 -0.024 0.000 1.081 48 F CA -1.075 56.913 58.000 -0.019 0.000 0.954 48 F CB 2.046 41.055 39.000 0.015 0.000 1.337 48 F HN 0.495 nan 8.300 nan 0.000 0.474 49 Q N -0.130 119.790 119.800 0.200 0.000 2.451 49 Q HA 0.826 5.165 4.340 -0.002 0.000 0.281 49 Q C -2.138 173.934 176.000 0.120 0.000 1.099 49 Q CA -1.140 54.722 55.803 0.099 0.000 0.806 49 Q CB 2.579 31.352 28.738 0.059 0.000 1.419 49 Q HN 0.411 nan 8.270 nan 0.000 0.427 50 V N 2.096 122.053 119.914 0.072 0.000 2.347 50 V HA 0.211 4.330 4.120 -0.002 0.000 0.280 50 V C -0.102 176.031 176.094 0.066 0.000 1.021 50 V CA -0.529 61.819 62.300 0.080 0.000 0.847 50 V CB 0.992 32.843 31.823 0.047 0.000 0.990 50 V HN 0.771 nan 8.190 nan 0.000 0.444 51 E N 2.556 122.820 120.200 0.106 0.000 2.422 51 E HA 0.165 4.514 4.350 -0.002 0.000 0.260 51 E C -0.360 176.287 176.600 0.079 0.000 1.108 51 E CA -0.349 56.114 56.400 0.103 0.000 0.943 51 E CB 0.975 30.776 29.700 0.169 0.000 0.961 51 E HN 0.460 nan 8.360 nan 0.000 0.443 52 V N 3.846 123.802 119.914 0.070 0.000 2.655 52 V HA 0.035 4.154 4.120 -0.002 0.000 0.300 52 V C -2.028 174.134 176.094 0.113 0.000 1.044 52 V CA -1.231 61.100 62.300 0.051 0.000 1.095 52 V CB 0.370 32.212 31.823 0.032 0.000 0.952 52 V HN 0.594 nan 8.190 nan 0.000 0.485 53 P HA 0.273 nan 4.420 nan 0.000 0.264 53 P C 0.208 177.628 177.300 0.200 0.000 1.193 53 P CA 0.614 63.783 63.100 0.116 0.000 0.763 53 P CB 0.605 32.309 31.700 0.006 0.000 0.810 54 G N 0.643 109.644 108.800 0.335 0.000 3.086 54 G HA2 0.287 4.245 3.960 -0.002 0.000 0.282 54 G HA3 0.287 4.245 3.960 -0.002 0.000 0.282 54 G C 0.647 175.550 174.900 0.006 0.000 1.343 54 G CA -0.394 44.747 45.100 0.069 0.000 0.895 54 G HN 0.231 nan 8.290 nan 0.000 0.557 55 S N 0.246 115.913 115.700 -0.055 0.000 2.447 55 S HA -0.112 4.357 4.470 -0.002 0.000 0.233 55 S C 2.308 176.844 174.600 -0.108 0.000 1.006 55 S CA 1.525 59.690 58.200 -0.058 0.000 0.957 55 S CB -0.060 63.109 63.200 -0.052 0.000 0.773 55 S HN 0.667 nan 8.310 nan 0.000 0.507 56 Q N 1.330 120.993 119.800 -0.229 0.000 2.378 56 Q HA -0.036 4.303 4.340 -0.002 0.000 0.205 56 Q C -0.423 175.398 176.000 -0.299 0.000 0.954 56 Q CA 0.907 56.529 55.803 -0.301 0.000 0.901 56 Q CB -0.553 27.927 28.738 -0.430 0.000 0.981 56 Q HN 0.608 nan 8.270 nan 0.000 0.483 57 H N 1.601 120.622 119.070 -0.081 0.000 2.548 57 H HA 0.380 4.935 4.556 -0.001 0.000 0.331 57 H C 0.404 175.717 175.328 -0.024 0.000 1.093 57 H CA -0.616 55.396 56.048 -0.059 0.000 1.367 57 H CB 1.014 30.748 29.762 -0.047 0.000 1.455 57 H HN 0.268 nan 8.280 nan 0.000 0.519 58 I N -0.734 119.911 120.570 0.124 0.000 2.886 58 I HA 0.135 4.304 4.170 -0.002 0.000 0.299 58 I C 0.449 176.609 176.117 0.072 0.000 1.044 58 I CA -0.770 60.577 61.300 0.078 0.000 1.310 58 I CB 0.998 39.040 38.000 0.071 0.000 1.441 58 I HN 0.493 nan 8.210 nan 0.000 0.578 59 D N 1.779 122.209 120.400 0.050 0.000 2.182 59 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 59 D C 2.295 178.615 176.300 0.033 0.000 0.986 59 D CA 1.956 55.978 54.000 0.037 0.000 0.847 59 D CB -0.170 40.647 40.800 0.028 0.000 0.942 59 D HN 0.794 nan 8.370 nan 0.000 0.467 60 S N 0.276 116.001 115.700 0.041 0.000 2.423 60 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 60 S C 1.847 176.468 174.600 0.035 0.000 1.014 60 S CA 0.680 58.903 58.200 0.039 0.000 0.965 60 S CB -0.347 62.883 63.200 0.049 0.000 0.785 60 S HN 0.289 nan 8.310 nan 0.000 0.495 61 Q N 0.603 120.427 119.800 0.041 0.000 2.297 61 Q HA 0.052 4.391 4.340 -0.002 0.000 0.204 61 Q C 1.797 177.773 176.000 -0.041 0.000 0.962 61 Q CA 0.557 56.371 55.803 0.017 0.000 0.879 61 Q CB -0.016 28.749 28.738 0.045 0.000 0.947 61 Q HN 0.378 nan 8.270 nan 0.000 0.462 62 K N 1.162 121.544 120.400 -0.030 0.000 2.044 62 K HA -0.162 4.157 4.320 -0.002 0.000 0.210 62 K C 1.756 178.333 176.600 -0.039 0.000 1.049 62 K CA 1.367 57.625 56.287 -0.048 0.000 0.927 62 K CB -0.177 32.312 32.500 -0.018 0.000 0.713 62 K HN 0.182 nan 8.250 nan 0.000 0.443 63 K N 0.253 120.643 120.400 -0.016 0.000 2.155 63 K HA 0.011 4.330 4.320 -0.002 0.000 0.203 63 K C 2.139 178.733 176.600 -0.010 0.000 1.052 63 K CA 0.890 57.172 56.287 -0.009 0.000 0.948 63 K CB -0.046 32.454 32.500 0.001 0.000 0.728 63 K HN 0.117 nan 8.250 nan 0.000 0.448 64 A N 1.417 124.231 122.820 -0.010 0.000 1.930 64 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 64 A C 2.036 179.611 177.584 -0.016 0.000 1.175 64 A CA 1.074 53.108 52.037 -0.004 0.000 0.627 64 A CB -0.454 18.552 19.000 0.010 0.000 0.815 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 I N -0.256 120.284 120.570 -0.051 0.000 2.179 65 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 65 I C 2.399 178.498 176.117 -0.030 0.000 1.088 65 I CA 1.268 62.527 61.300 -0.069 0.000 1.357 65 I CB -0.318 37.586 38.000 -0.160 0.000 1.051 65 I HN 0.286 nan 8.210 nan 0.000 0.409 66 E N 0.517 120.702 120.200 -0.025 0.000 2.110 66 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 66 E C 2.116 178.721 176.600 0.009 0.000 0.988 66 E CA 0.983 57.380 56.400 -0.005 0.000 0.804 66 E CB -0.431 29.267 29.700 -0.005 0.000 0.745 66 E HN 0.446 nan 8.360 nan 0.000 0.458 67 R N 0.215 120.719 120.500 0.006 0.000 2.073 67 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 67 R C 2.335 178.648 176.300 0.021 0.000 1.134 67 R CA 1.698 57.806 56.100 0.013 0.000 0.952 67 R CB -0.218 30.088 30.300 0.010 0.000 0.850 67 R HN 0.057 nan 8.270 nan 0.000 0.433 68 M N 1.310 120.922 119.600 0.020 0.000 2.080 68 M HA -0.160 4.318 4.480 -0.002 0.000 0.260 68 M C 1.714 178.046 176.300 0.053 0.000 1.068 68 M CA 1.874 57.193 55.300 0.032 0.000 1.109 68 M CB -0.093 32.525 32.600 0.029 0.000 1.342 68 M HN 0.044 nan 8.290 nan 0.000 0.405 69 K N -0.313 120.119 120.400 0.053 0.000 2.097 69 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 69 K C 1.628 178.290 176.600 0.103 0.000 1.049 69 K CA 1.520 57.859 56.287 0.087 0.000 0.933 69 K CB -0.339 32.200 32.500 0.065 0.000 0.717 69 K HN 0.384 nan 8.250 nan 0.000 0.442 70 D N 0.055 120.492 120.400 0.063 0.000 2.097 70 D HA -0.116 4.522 4.640 -0.002 0.000 0.195 70 D C 1.870 178.195 176.300 0.041 0.000 0.989 70 D CA 1.338 55.365 54.000 0.046 0.000 0.827 70 D CB -0.456 40.360 40.800 0.027 0.000 0.966 70 D HN 0.105 nan 8.370 nan 0.000 0.456 71 T N 1.163 115.743 114.554 0.043 0.000 2.720 71 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 71 T C 2.195 176.931 174.700 0.060 0.000 1.037 71 T CA 0.620 62.744 62.100 0.040 0.000 1.144 71 T CB -0.309 68.581 68.868 0.036 0.000 0.864 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.531 121.812 121.223 0.098 0.000 2.046 72 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 72 L C 2.934 179.876 176.870 0.119 0.000 1.077 72 L CA 1.304 56.234 54.840 0.150 0.000 0.747 72 L CB -0.546 41.639 42.059 0.210 0.000 0.896 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 R N 0.635 121.160 120.500 0.042 0.000 2.070 73 R HA -0.208 4.131 4.340 -0.002 0.000 0.233 73 R C 2.329 178.546 176.300 -0.140 0.000 1.137 73 R CA 1.870 57.810 56.100 -0.265 0.000 0.945 73 R CB -0.387 29.787 30.300 -0.210 0.000 0.845 73 R HN 0.212 nan 8.270 nan 0.000 0.430 74 I N 1.161 121.698 120.570 -0.055 0.000 2.286 74 I HA -0.196 3.972 4.170 -0.002 0.000 0.248 74 I C 1.796 177.895 176.117 -0.029 0.000 1.115 74 I CA 1.688 62.964 61.300 -0.041 0.000 1.392 74 I CB -0.292 37.695 38.000 -0.022 0.000 1.065 74 I HN 0.176 nan 8.210 nan 0.000 0.418 75 T N -0.452 114.106 114.554 0.008 0.000 2.746 75 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 75 T C 1.726 176.436 174.700 0.018 0.000 1.039 75 T CA 1.945 64.061 62.100 0.027 0.000 1.142 75 T CB -0.551 68.360 68.868 0.070 0.000 0.866 75 T HN 0.495 nan 8.240 nan 0.000 0.444 76 Y N 1.800 122.058 120.300 -0.071 0.000 2.163 76 Y HA -0.025 4.524 4.550 -0.002 0.000 0.288 76 Y C 1.969 177.812 175.900 -0.095 0.000 1.136 76 Y CA 1.076 59.125 58.100 -0.085 0.000 1.147 76 Y CB -0.560 37.809 38.460 -0.151 0.000 0.987 76 Y HN 0.110 nan 8.280 nan 0.000 0.509 77 L N -0.231 120.853 121.223 -0.233 0.000 2.131 77 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 77 L C 2.264 178.994 176.870 -0.233 0.000 1.092 77 L CA 1.933 56.618 54.840 -0.259 0.000 0.759 77 L CB -0.958 41.034 42.059 -0.111 0.000 0.903 77 L HN 0.409 nan 8.230 nan 0.000 0.435 78 T N -4.431 110.024 114.554 -0.164 0.000 3.107 78 T HA 0.062 4.411 4.350 -0.002 0.000 0.249 78 T C 0.645 175.274 174.700 -0.119 0.000 1.096 78 T CA -0.175 61.856 62.100 -0.116 0.000 1.012 78 T CB -0.089 68.739 68.868 -0.067 0.000 0.977 78 T HN 0.376 nan 8.240 nan 0.000 0.527 79 E N 0.915 121.010 120.200 -0.176 0.000 2.440 79 E HA -0.149 4.200 4.350 -0.002 0.000 0.246 79 E C -0.741 175.830 176.600 -0.049 0.000 1.165 79 E CA 0.420 56.741 56.400 -0.133 0.000 0.726 79 E CB -2.198 27.428 29.700 -0.123 0.000 1.271 79 E HN 0.535 nan 8.360 nan 0.000 0.397 80 T N 1.027 115.564 114.554 -0.028 0.000 2.884 80 T HA 0.142 4.491 4.350 -0.002 0.000 0.298 80 T C 0.483 175.208 174.700 0.042 0.000 0.998 80 T CA -0.217 61.885 62.100 0.004 0.000 1.124 80 T CB 1.032 69.903 68.868 0.006 0.000 0.931 80 T HN 0.068 nan 8.240 nan 0.000 0.531 81 K N 2.839 123.263 120.400 0.039 0.000 2.298 81 K HA 0.307 4.626 4.320 -0.002 0.000 0.280 81 K C -0.186 176.449 176.600 0.059 0.000 1.032 81 K CA -0.180 56.141 56.287 0.058 0.000 0.958 81 K CB 0.510 33.029 32.500 0.033 0.000 0.978 81 K HN 0.523 nan 8.250 nan 0.000 0.472 82 I N 2.705 123.325 120.570 0.084 0.000 2.385 82 I HA -0.013 4.156 4.170 -0.002 0.000 0.294 82 I C 0.981 177.086 176.117 -0.019 0.000 0.988 82 I CA -0.161 61.170 61.300 0.052 0.000 1.265 82 I CB 1.596 39.667 38.000 0.119 0.000 1.388 82 I HN 0.754 nan 8.210 nan 0.000 0.480 83 D N 5.399 125.781 120.400 -0.030 0.000 2.278 83 D HA 0.078 4.717 4.640 -0.002 0.000 0.228 83 D C 0.178 176.433 176.300 -0.075 0.000 1.020 83 D CA 1.462 55.435 54.000 -0.046 0.000 0.922 83 D CB 0.521 41.303 40.800 -0.031 0.000 1.051 83 D HN 0.367 nan 8.370 nan 0.000 0.452 84 K N -0.480 119.876 120.400 -0.074 0.000 2.395 84 K HA 0.591 4.910 4.320 -0.002 0.000 0.247 84 K C -1.083 175.447 176.600 -0.117 0.000 0.973 84 K CA -0.806 55.427 56.287 -0.090 0.000 0.828 84 K CB 2.610 35.069 32.500 -0.069 0.000 1.272 84 K HN 0.049 nan 8.250 nan 0.000 0.439 85 L N 1.196 122.329 121.223 -0.150 0.000 2.385 85 L HA 0.434 4.772 4.340 -0.002 0.000 0.273 85 L C -0.922 175.841 176.870 -0.179 0.000 0.990 85 L CA -1.034 53.674 54.840 -0.221 0.000 0.821 85 L CB 2.012 43.800 42.059 -0.452 0.000 1.279 85 L HN 0.703 nan 8.230 nan 0.000 0.412 86 c N 5.324 123.800 118.600 -0.206 0.000 2.273 86 c HA 0.775 5.344 4.570 -0.002 0.000 0.328 86 c C 0.068 173.970 174.090 -0.314 0.000 1.275 86 c CA -0.402 55.792 56.329 -0.225 0.000 1.704 86 c CB -0.011 42.342 42.510 -0.263 0.000 2.326 86 c HN 0.592 nan 8.230 nan 0.000 0.517 87 V N 4.230 124.009 119.914 -0.225 0.000 3.001 87 V HA 0.706 4.825 4.120 -0.002 0.000 0.314 87 V C -0.867 175.158 176.094 -0.115 0.000 1.099 87 V CA -0.885 61.313 62.300 -0.170 0.000 0.989 87 V CB 1.715 33.546 31.823 0.013 0.000 1.040 87 V HN 0.904 nan 8.190 nan 0.000 0.434 88 W N 3.421 124.764 121.300 0.072 0.000 2.331 88 W HA 0.352 5.011 4.660 -0.002 0.000 0.306 88 W C 0.540 177.125 176.519 0.109 0.000 1.162 88 W CA -0.186 57.204 57.345 0.075 0.000 1.232 88 W CB 1.464 30.952 29.460 0.047 0.000 1.235 88 W HN 1.017 nan 8.180 nan 0.000 0.479 89 N N 1.158 120.045 118.700 0.312 0.000 2.322 89 N HA -0.153 4.586 4.740 -0.002 0.000 0.194 89 N C 0.383 176.004 175.510 0.185 0.000 1.126 89 N CA 0.165 53.360 53.050 0.241 0.000 0.845 89 N CB -0.445 38.168 38.487 0.210 0.000 0.976 89 N HN 0.250 nan 8.380 nan 0.000 0.475 90 N N -0.312 118.500 118.700 0.186 0.000 2.322 90 N HA 0.115 4.854 4.740 -0.002 0.000 0.216 90 N C -0.657 174.903 175.510 0.083 0.000 1.144 90 N CA -0.012 53.106 53.050 0.113 0.000 0.830 90 N CB 0.258 38.797 38.487 0.088 0.000 1.034 90 N HN -0.004 nan 8.380 nan 0.000 0.484 91 K N -0.857 119.611 120.400 0.113 0.000 2.477 91 K HA 0.564 4.882 4.320 -0.002 0.000 0.255 91 K C -1.361 175.291 176.600 0.086 0.000 0.952 91 K CA -0.392 55.946 56.287 0.085 0.000 0.826 91 K CB 2.073 34.637 32.500 0.106 0.000 1.331 91 K HN -0.066 nan 8.250 nan 0.000 0.437 92 T N 3.671 118.255 114.554 0.050 0.000 2.890 92 T HA 0.454 4.803 4.350 -0.002 0.000 0.295 92 T C -2.475 172.231 174.700 0.010 0.000 0.993 92 T CA -1.241 60.876 62.100 0.029 0.000 0.979 92 T CB 1.328 70.206 68.868 0.016 0.000 0.967 92 T HN 0.445 nan 8.240 nan 0.000 0.441 93 P HA 0.280 nan 4.420 nan 0.000 0.274 93 P C -0.390 176.952 177.300 0.070 0.000 1.256 93 P CA -0.727 62.362 63.100 -0.019 0.000 0.795 93 P CB 0.605 32.253 31.700 -0.087 0.000 1.038 94 N N -0.076 118.691 118.700 0.111 0.000 2.353 94 N HA 0.013 4.752 4.740 -0.002 0.000 0.248 94 N C 0.233 175.943 175.510 0.333 0.000 1.240 94 N CA 0.411 53.622 53.050 0.269 0.000 0.862 94 N CB -0.142 38.572 38.487 0.379 0.000 1.086 94 N HN 0.311 nan 8.380 nan 0.000 0.453 95 S N 1.882 117.779 115.700 0.328 0.000 2.480 95 S HA 0.419 4.888 4.470 -0.002 0.000 0.286 95 S C 0.191 174.984 174.600 0.321 0.000 1.180 95 S CA -0.859 57.550 58.200 0.348 0.000 1.075 95 S CB 0.098 63.538 63.200 0.400 0.000 0.996 95 S HN 0.345 nan 8.310 nan 0.000 0.487 96 I N 4.787 125.478 120.570 0.203 0.000 2.533 96 I HA 0.183 4.352 4.170 -0.002 0.000 0.284 96 I C 1.166 177.283 176.117 -0.000 0.000 1.109 96 I CA -0.216 61.099 61.300 0.025 0.000 1.412 96 I CB 0.976 38.982 38.000 0.009 0.000 1.396 96 I HN 0.848 nan 8.210 nan 0.000 0.543 97 A N 5.434 128.040 122.820 -0.358 0.000 1.993 97 A HA 0.708 5.027 4.320 -0.002 0.000 0.207 97 A C 0.833 178.222 177.584 -0.326 0.000 1.224 97 A CA 0.704 52.359 52.037 -0.637 0.000 0.749 97 A CB 0.301 18.411 19.000 -1.484 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -0.788 121.870 122.820 -0.271 0.000 2.604 98 A HA 0.662 4.981 4.320 -0.002 0.000 0.295 98 A C -1.398 176.105 177.584 -0.133 0.000 1.067 98 A CA -0.502 51.436 52.037 -0.165 0.000 0.683 98 A CB 0.624 19.526 19.000 -0.163 0.000 1.281 98 A HN 0.567 nan 8.150 nan 0.000 0.407 99 I N -0.206 120.315 120.570 -0.081 0.000 2.934 99 I HA 0.821 4.990 4.170 -0.002 0.000 0.306 99 I C 0.120 176.210 176.117 -0.044 0.000 1.110 99 I CA -0.768 60.495 61.300 -0.062 0.000 1.019 99 I CB 2.398 40.386 38.000 -0.020 0.000 1.227 99 I HN 0.740 nan 8.210 nan 0.000 0.434 100 S N 3.716 119.392 115.700 -0.039 0.000 2.546 100 S HA 0.897 5.366 4.470 -0.002 0.000 0.274 100 S C -0.980 173.610 174.600 -0.017 0.000 1.121 100 S CA -0.821 57.362 58.200 -0.028 0.000 0.887 100 S CB 1.563 64.743 63.200 -0.034 0.000 1.094 100 S HN 0.622 nan 8.310 nan 0.000 0.474 101 M N 1.927 121.522 119.600 -0.008 0.000 2.457 101 M HA 0.567 5.045 4.480 -0.002 0.000 0.300 101 M C -0.986 175.312 176.300 -0.004 0.000 1.141 101 M CA -0.460 54.840 55.300 -0.000 0.000 0.901 101 M CB 2.815 35.420 32.600 0.010 0.000 1.687 101 M HN 0.796 nan 8.290 nan 0.000 0.449 102 K N 2.688 123.086 120.400 -0.003 0.000 2.637 102 K HA 0.442 4.761 4.320 -0.002 0.000 0.248 102 K C -1.079 175.520 176.600 -0.002 0.000 0.971 102 K CA -0.293 55.991 56.287 -0.005 0.000 0.858 102 K CB 0.944 33.438 32.500 -0.009 0.000 1.170 102 K HN 0.919 nan 8.250 nan 0.000 0.443 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667