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 1jqy_1_Y 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.262 nan 4.420 nan 0.000 0.269 2 P C -0.060 177.245 177.300 0.008 0.000 1.211 2 P CA 0.163 63.268 63.100 0.009 0.000 0.781 2 P CB 0.579 32.290 31.700 0.019 0.000 0.877 3 Q N -0.973 118.829 119.800 0.003 0.000 2.322 3 Q HA 0.092 4.433 4.340 0.000 0.000 0.250 3 Q C 0.531 176.530 176.000 -0.000 0.000 0.853 3 Q CA 0.461 56.265 55.803 0.001 0.000 0.951 3 Q CB 0.785 29.522 28.738 -0.001 0.000 1.114 3 Q HN 0.774 nan 8.270 nan 0.000 0.523 4 T N -3.462 111.091 114.554 -0.001 0.000 2.864 4 T HA 0.392 4.742 4.350 0.000 0.000 0.289 4 T C 0.664 175.362 174.700 -0.004 0.000 1.082 4 T CA -0.807 61.290 62.100 -0.005 0.000 1.009 4 T CB 1.133 69.996 68.868 -0.008 0.000 1.234 4 T HN 0.072 nan 8.240 nan 0.000 0.526 5 I N 0.266 120.830 120.570 -0.010 0.000 2.617 5 I HA -0.065 4.106 4.170 0.000 0.000 0.256 5 I C 2.093 178.201 176.117 -0.015 0.000 1.167 5 I CA 1.168 62.459 61.300 -0.015 0.000 1.469 5 I CB -0.272 37.712 38.000 -0.027 0.000 1.098 5 I HN 0.829 nan 8.210 nan 0.000 0.436 6 T N 0.869 115.414 114.554 -0.015 0.000 2.708 6 T HA -0.210 4.140 4.350 0.000 0.000 0.266 6 T C 1.634 176.329 174.700 -0.008 0.000 1.037 6 T CA 1.808 63.899 62.100 -0.015 0.000 1.146 6 T CB -0.180 68.677 68.868 -0.017 0.000 0.865 6 T HN 0.470 nan 8.240 nan 0.000 0.435 7 E N 0.479 120.676 120.200 -0.005 0.000 2.072 7 E HA -0.059 4.291 4.350 0.000 0.000 0.191 7 E C 2.236 178.839 176.600 0.006 0.000 0.985 7 E CA 0.758 57.155 56.400 -0.004 0.000 0.801 7 E CB -0.254 29.443 29.700 -0.005 0.000 0.750 7 E HN 0.354 nan 8.360 nan 0.000 0.452 8 L N 0.507 121.744 121.223 0.024 0.000 2.012 8 L HA -0.199 4.141 4.340 0.000 0.000 0.210 8 L C 2.492 179.431 176.870 0.115 0.000 1.073 8 L CA 1.397 56.281 54.840 0.073 0.000 0.748 8 L CB -0.269 41.833 42.059 0.073 0.000 0.891 8 L HN 0.239 nan 8.230 nan 0.000 0.431 9 c N -0.278 118.357 118.600 0.059 0.000 2.432 9 c HA -0.101 4.469 4.570 0.000 0.000 0.280 9 c C 3.319 177.447 174.090 0.064 0.000 1.353 9 c CA 0.929 57.292 56.329 0.056 0.000 1.766 9 c CB -1.105 41.390 42.510 -0.026 0.000 1.924 9 c HN 0.847 nan 8.230 nan 0.000 0.509 10 S N 0.675 116.388 115.700 0.021 0.000 2.383 10 S HA -0.218 4.252 4.470 0.000 0.000 0.229 10 S C 1.494 176.075 174.600 -0.031 0.000 1.030 10 S CA 1.891 60.089 58.200 -0.002 0.000 1.002 10 S CB -0.720 62.470 63.200 -0.016 0.000 0.829 10 S HN 0.806 nan 8.310 nan 0.000 0.467 11 E N -0.141 120.001 120.200 -0.097 0.000 2.409 11 E HA 0.018 4.368 4.350 0.000 0.000 0.198 11 E C -0.556 175.793 176.600 -0.419 0.000 1.024 11 E CA 0.485 56.711 56.400 -0.290 0.000 0.861 11 E CB -0.062 29.344 29.700 -0.490 0.000 0.788 11 E HN 0.707 nan 8.360 nan 0.000 0.521 12 Y N 0.073 120.391 120.300 0.030 0.000 2.409 12 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 12 Y C 0.496 176.449 175.900 0.087 0.000 1.033 12 Y CA -1.349 56.803 58.100 0.086 0.000 1.094 12 Y CB 0.944 39.470 38.460 0.110 0.000 1.210 12 Y HN -0.284 nan 8.280 nan 0.000 0.456 13 R N 0.563 121.237 120.500 0.290 0.000 2.707 13 R HA 0.175 4.516 4.340 0.000 0.000 0.270 13 R C 0.148 176.609 176.300 0.268 0.000 1.083 13 R CA -0.466 55.761 56.100 0.211 0.000 1.182 13 R CB -0.313 30.084 30.300 0.161 0.000 1.084 13 R HN 0.802 nan 8.270 nan 0.000 0.528 14 N N -1.991 116.828 118.700 0.198 0.000 2.693 14 N HA -0.234 4.506 4.740 0.000 0.000 0.249 14 N C -0.787 174.855 175.510 0.219 0.000 1.119 14 N CA 1.361 54.537 53.050 0.209 0.000 0.717 14 N CB -0.947 37.688 38.487 0.246 0.000 1.071 14 N HN 0.813 nan 8.380 nan 0.000 0.555 15 T N -2.270 112.363 114.554 0.131 0.000 2.938 15 T HA 0.649 4.999 4.350 0.000 0.000 0.285 15 T C -0.477 174.251 174.700 0.047 0.000 1.028 15 T CA -0.693 61.420 62.100 0.022 0.000 1.005 15 T CB 2.616 71.421 68.868 -0.106 0.000 1.157 15 T HN 0.290 nan 8.240 nan 0.000 0.550 16 Q N 0.324 120.145 119.800 0.035 0.000 2.776 16 Q HA 0.288 4.628 4.340 0.000 0.000 0.248 16 Q C -2.027 174.017 176.000 0.073 0.000 0.990 16 Q CA -0.993 54.834 55.803 0.039 0.000 0.953 16 Q CB 0.893 29.650 28.738 0.031 0.000 1.801 16 Q HN 0.631 nan 8.270 nan 0.000 0.448 17 I N 3.021 123.590 120.570 -0.001 0.000 2.371 17 I HA 0.262 4.433 4.170 0.000 0.000 0.290 17 I C -0.655 175.455 176.117 -0.012 0.000 1.028 17 I CA -0.319 60.988 61.300 0.011 0.000 1.345 17 I CB -0.052 37.931 38.000 -0.029 0.000 1.407 17 I HN 0.603 nan 8.210 nan 0.000 0.501 18 Y N 3.910 124.201 120.300 -0.015 0.000 2.335 18 Y HA 0.201 4.752 4.550 0.000 0.000 0.339 18 Y C 0.932 176.811 175.900 -0.036 0.000 0.987 18 Y CA -0.300 57.817 58.100 0.028 0.000 1.140 18 Y CB 1.436 39.987 38.460 0.153 0.000 1.173 18 Y HN 0.395 nan 8.280 nan 0.000 0.486 19 T N 6.162 120.740 114.554 0.040 0.000 2.875 19 T HA 0.209 4.559 4.350 0.000 0.000 0.307 19 T C 1.322 176.003 174.700 -0.031 0.000 1.013 19 T CA -0.180 61.912 62.100 -0.012 0.000 0.970 19 T CB -0.164 68.684 68.868 -0.034 0.000 0.986 19 T HN 0.437 nan 8.240 nan 0.000 0.536 20 I N 2.513 123.026 120.570 -0.094 0.000 2.201 20 I HA 0.055 4.225 4.170 0.000 0.000 0.233 20 I C 1.513 177.499 176.117 -0.219 0.000 1.067 20 I CA 0.600 61.751 61.300 -0.248 0.000 1.354 20 I CB -1.085 36.622 38.000 -0.489 0.000 1.108 20 I HN 0.578 nan 8.210 nan 0.000 0.411 21 N N 1.692 120.291 118.700 -0.169 0.000 2.783 21 N HA -0.179 4.561 4.740 0.000 0.000 0.247 21 N C -0.786 174.661 175.510 -0.105 0.000 1.089 21 N CA 0.826 53.812 53.050 -0.106 0.000 0.690 21 N CB -0.797 37.647 38.487 -0.071 0.000 0.991 21 N HN 0.609 nan 8.380 nan 0.000 0.552 22 D N -0.873 119.443 120.400 -0.140 0.000 2.653 22 D HA 0.267 4.907 4.640 0.000 0.000 0.258 22 D C -0.983 175.350 176.300 0.055 0.000 1.252 22 D CA -0.536 53.431 54.000 -0.055 0.000 0.777 22 D CB 0.827 41.585 40.800 -0.069 0.000 1.339 22 D HN 0.287 nan 8.370 nan 0.000 0.422 23 K N 1.090 121.576 120.400 0.142 0.000 2.202 23 K HA 0.472 4.792 4.320 0.000 0.000 0.264 23 K C 0.272 177.128 176.600 0.426 0.000 1.010 23 K CA -0.586 55.826 56.287 0.209 0.000 0.940 23 K CB 0.869 33.421 32.500 0.087 0.000 0.983 23 K HN 0.340 nan 8.250 nan 0.000 0.475 24 I N 3.057 123.860 120.570 0.387 0.000 2.668 24 I HA -0.161 4.009 4.170 0.000 0.000 0.285 24 I C 1.398 177.663 176.117 0.246 0.000 1.168 24 I CA -0.146 61.281 61.300 0.212 0.000 1.424 24 I CB 0.400 38.522 38.000 0.204 0.000 1.377 24 I HN 0.683 nan 8.210 nan 0.000 0.560 25 L N 6.392 127.713 121.223 0.163 0.000 2.095 25 L HA 0.040 4.380 4.340 0.000 0.000 0.204 25 L C 0.942 177.947 176.870 0.225 0.000 1.080 25 L CA 1.384 56.335 54.840 0.185 0.000 0.759 25 L CB -0.034 42.112 42.059 0.144 0.000 0.914 25 L HN 0.746 nan 8.230 nan 0.000 0.439 26 S N -2.002 113.765 115.700 0.113 0.000 2.540 26 S HA 0.452 4.922 4.470 0.000 0.000 0.275 26 S C -1.184 173.325 174.600 -0.152 0.000 1.123 26 S CA -0.653 57.556 58.200 0.014 0.000 0.907 26 S CB 1.121 64.306 63.200 -0.023 0.000 1.081 26 S HN 0.239 nan 8.310 nan 0.000 0.476 27 Y N 1.429 121.384 120.300 -0.576 0.000 2.429 27 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 27 Y C -0.876 174.827 175.900 -0.330 0.000 1.004 27 Y CA -0.217 57.565 58.100 -0.531 0.000 1.075 27 Y CB 2.338 40.299 38.460 -0.831 0.000 1.214 27 Y HN 0.846 nan 8.280 nan 0.000 0.455 28 T N 6.110 120.189 114.554 -0.791 0.000 2.921 28 T HA 0.275 4.626 4.350 0.000 0.000 0.297 28 T C -1.669 172.553 174.700 -0.796 0.000 1.013 28 T CA -0.813 60.920 62.100 -0.612 0.000 0.990 28 T CB 1.336 70.012 68.868 -0.320 0.000 1.023 28 T HN 0.688 nan 8.240 nan 0.000 0.447 29 E N 1.858 121.740 120.200 -0.530 0.000 2.234 29 E HA 0.569 4.919 4.350 0.000 0.000 0.266 29 E C -1.276 175.224 176.600 -0.168 0.000 0.877 29 E CA -0.593 55.596 56.400 -0.350 0.000 0.758 29 E CB 1.668 31.229 29.700 -0.231 0.000 1.170 29 E HN 0.539 nan 8.360 nan 0.000 0.415 30 S N 4.145 119.770 115.700 -0.125 0.000 2.473 30 S HA 0.366 4.836 4.470 0.000 0.000 0.307 30 S C 0.355 174.925 174.600 -0.051 0.000 1.094 30 S CA -0.648 57.505 58.200 -0.079 0.000 1.070 30 S CB 0.867 64.021 63.200 -0.077 0.000 1.019 30 S HN 0.656 nan 8.310 nan 0.000 0.480 31 M N 3.589 123.167 119.600 -0.035 0.000 2.356 31 M HA 0.561 5.041 4.480 0.000 0.000 0.262 31 M C 0.537 176.824 176.300 -0.022 0.000 1.097 31 M CA -0.546 54.740 55.300 -0.023 0.000 0.991 31 M CB 0.112 32.703 32.600 -0.014 0.000 1.450 31 M HN 0.511 nan 8.290 nan 0.000 0.495 32 A N 1.865 124.670 122.820 -0.026 0.000 2.511 32 A HA 0.527 4.847 4.320 0.000 0.000 0.242 32 A C 0.855 178.427 177.584 -0.020 0.000 1.069 32 A CA 0.179 52.203 52.037 -0.022 0.000 0.763 32 A CB -0.323 18.662 19.000 -0.026 0.000 1.001 32 A HN 0.607 nan 8.150 nan 0.000 0.498 33 G N 0.618 109.408 108.800 -0.016 0.000 2.340 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.245 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.245 33 G C 0.575 175.467 174.900 -0.014 0.000 1.294 33 G CA 0.353 45.444 45.100 -0.014 0.000 0.896 33 G HN 1.029 nan 8.290 nan 0.000 0.522 34 K N -0.133 120.259 120.400 -0.013 0.000 3.584 34 K HA -0.152 4.168 4.320 0.000 0.000 0.300 34 K C 1.068 177.658 176.600 -0.016 0.000 1.285 34 K CA 1.351 57.630 56.287 -0.013 0.000 1.008 34 K CB -0.441 32.051 32.500 -0.013 0.000 1.271 34 K HN 0.441 nan 8.250 nan 0.000 0.447 35 R N 1.105 121.593 120.500 -0.020 0.000 2.748 35 R HA 0.107 4.447 4.340 0.000 0.000 0.395 35 R C -1.002 175.279 176.300 -0.032 0.000 1.128 35 R CA -0.059 56.025 56.100 -0.027 0.000 1.042 35 R CB 0.621 30.902 30.300 -0.032 0.000 1.392 35 R HN 0.196 nan 8.270 nan 0.000 0.582 36 E N 2.370 122.555 120.200 -0.026 0.000 1.802 36 E HA 0.145 4.495 4.350 0.000 0.000 0.265 36 E C 0.602 177.183 176.600 -0.031 0.000 1.168 36 E CA 0.112 56.495 56.400 -0.028 0.000 1.033 36 E CB 0.234 29.922 29.700 -0.020 0.000 1.095 36 E HN 0.276 nan 8.360 nan 0.000 0.436 37 M N -1.252 118.321 119.600 -0.046 0.000 2.716 37 M HA 0.691 5.171 4.480 0.000 0.000 0.278 37 M C -1.339 174.906 176.300 -0.091 0.000 1.281 37 M CA -1.225 54.044 55.300 -0.051 0.000 0.814 37 M CB 1.619 34.192 32.600 -0.045 0.000 1.719 37 M HN -0.014 nan 8.290 nan 0.000 0.457 38 V N 1.532 121.391 119.914 -0.092 0.000 2.769 38 V HA 0.673 4.793 4.120 0.000 0.000 0.312 38 V C -0.916 175.080 176.094 -0.162 0.000 1.061 38 V CA -0.611 61.582 62.300 -0.178 0.000 0.931 38 V CB 2.370 34.131 31.823 -0.103 0.000 1.010 38 V HN 0.748 nan 8.190 nan 0.000 0.433 39 I N 5.561 125.971 120.570 -0.267 0.000 2.498 39 I HA 0.601 4.771 4.170 0.000 0.000 0.290 39 I C -0.740 175.259 176.117 -0.196 0.000 1.032 39 I CA -0.604 60.588 61.300 -0.179 0.000 1.073 39 I CB 1.945 39.845 38.000 -0.166 0.000 1.251 39 I HN 0.574 nan 8.210 nan 0.000 0.426 40 I N 2.407 122.918 120.570 -0.098 0.000 2.730 40 I HA 0.817 4.987 4.170 0.000 0.000 0.298 40 I C -0.334 175.689 176.117 -0.156 0.000 1.089 40 I CA -0.330 60.892 61.300 -0.131 0.000 1.041 40 I CB 2.411 40.332 38.000 -0.131 0.000 1.235 40 I HN 0.578 nan 8.210 nan 0.000 0.423 41 T N 0.721 115.135 114.554 -0.233 0.000 2.916 41 T HA 0.747 5.097 4.350 0.000 0.000 0.292 41 T C -0.911 173.603 174.700 -0.310 0.000 1.064 41 T CA -0.524 61.459 62.100 -0.195 0.000 1.011 41 T CB 1.779 70.590 68.868 -0.094 0.000 1.152 41 T HN 0.463 nan 8.240 nan 0.000 0.510 42 F N 0.068 120.076 119.950 0.095 0.000 2.611 42 F HA 0.610 5.137 4.527 0.000 0.000 0.324 42 F C 1.644 177.489 175.800 0.075 0.000 1.061 42 F CA -1.513 56.553 58.000 0.108 0.000 0.954 42 F CB 2.168 41.250 39.000 0.138 0.000 1.301 42 F HN 0.721 nan 8.300 nan 0.000 0.482 43 K N 0.246 120.842 120.400 0.326 0.000 2.160 43 K HA -0.194 4.127 4.320 0.000 0.000 0.206 43 K C 2.188 178.874 176.600 0.143 0.000 1.047 43 K CA 1.732 58.128 56.287 0.182 0.000 0.930 43 K CB -0.119 32.471 32.500 0.150 0.000 0.720 43 K HN 0.651 nan 8.250 nan 0.000 0.450 44 S N -0.780 115.021 115.700 0.167 0.000 2.368 44 S HA -0.159 4.311 4.470 0.000 0.000 0.226 44 S C 1.362 176.025 174.600 0.106 0.000 1.044 44 S CA 2.200 60.476 58.200 0.126 0.000 1.062 44 S CB -0.442 62.850 63.200 0.154 0.000 0.931 44 S HN 0.660 nan 8.310 nan 0.000 0.440 45 G N 0.147 109.021 108.800 0.124 0.000 2.173 45 G HA2 -0.077 3.883 3.960 0.000 0.000 0.142 45 G HA3 -0.077 3.883 3.960 0.000 0.000 0.142 45 G C -0.408 174.510 174.900 0.029 0.000 1.019 45 G CA 0.020 45.159 45.100 0.066 0.000 0.699 45 G HN 0.489 nan 8.290 nan 0.000 0.495 46 E N 0.907 121.154 120.200 0.079 0.000 2.383 46 E HA 0.569 4.919 4.350 0.000 0.000 0.264 46 E C -0.082 176.388 176.600 -0.218 0.000 1.050 46 E CA 0.444 56.793 56.400 -0.085 0.000 0.896 46 E CB 1.181 30.923 29.700 0.069 0.000 0.982 46 E HN 0.164 nan 8.360 nan 0.000 0.424 47 T N 2.759 116.978 114.554 -0.559 0.000 2.928 47 T HA 0.575 4.925 4.350 0.000 0.000 0.296 47 T C -0.842 173.458 174.700 -0.667 0.000 1.000 47 T CA -0.517 61.332 62.100 -0.417 0.000 0.989 47 T CB 0.299 69.028 68.868 -0.232 0.000 1.005 47 T HN 0.191 nan 8.240 nan 0.000 0.442 48 F N 1.364 121.257 119.950 -0.097 0.000 2.640 48 F HA 0.706 5.233 4.527 0.000 0.000 0.324 48 F C 0.056 175.817 175.800 -0.065 0.000 1.077 48 F CA -1.149 56.806 58.000 -0.075 0.000 0.965 48 F CB 1.910 40.875 39.000 -0.058 0.000 1.351 48 F HN 0.493 nan 8.300 nan 0.000 0.487 49 Q N -0.116 119.799 119.800 0.192 0.000 2.421 49 Q HA 0.802 5.142 4.340 0.000 0.000 0.280 49 Q C -2.212 173.849 176.000 0.101 0.000 1.085 49 Q CA -1.083 54.772 55.803 0.087 0.000 0.807 49 Q CB 2.486 31.253 28.738 0.048 0.000 1.405 49 Q HN 0.438 nan 8.270 nan 0.000 0.419 50 V N 1.683 121.630 119.914 0.055 0.000 2.427 50 V HA 0.292 4.412 4.120 0.000 0.000 0.286 50 V C -0.219 175.905 176.094 0.050 0.000 1.034 50 V CA -0.611 61.728 62.300 0.065 0.000 0.893 50 V CB 1.261 33.106 31.823 0.038 0.000 0.982 50 V HN 0.793 nan 8.190 nan 0.000 0.452 51 E N 2.265 122.512 120.200 0.078 0.000 2.343 51 E HA 0.338 4.688 4.350 0.000 0.000 0.269 51 E C -0.589 176.037 176.600 0.044 0.000 1.047 51 E CA -0.631 55.815 56.400 0.077 0.000 0.874 51 E CB 1.585 31.365 29.700 0.133 0.000 1.033 51 E HN 0.494 nan 8.360 nan 0.000 0.409 52 V N 4.477 124.412 119.914 0.035 0.000 2.644 52 V HA -0.043 4.077 4.120 0.000 0.000 0.305 52 V C -2.060 174.066 176.094 0.054 0.000 1.053 52 V CA -0.848 61.463 62.300 0.018 0.000 1.186 52 V CB -0.248 31.582 31.823 0.013 0.000 0.895 52 V HN 0.620 nan 8.190 nan 0.000 0.490 53 P HA 0.212 nan 4.420 nan 0.000 0.261 53 P C 0.267 177.649 177.300 0.137 0.000 1.203 53 P CA 0.706 63.826 63.100 0.033 0.000 0.767 53 P CB 0.410 32.090 31.700 -0.033 0.000 0.785 54 G N 1.101 110.080 108.800 0.297 0.000 3.042 54 G HA2 0.375 4.335 3.960 0.000 0.000 0.278 54 G HA3 0.375 4.335 3.960 0.000 0.000 0.278 54 G C 0.860 175.785 174.900 0.041 0.000 1.371 54 G CA -0.438 44.719 45.100 0.096 0.000 1.009 54 G HN 0.330 nan 8.290 nan 0.000 0.523 55 S N -0.583 115.102 115.700 -0.024 0.000 2.500 55 S HA -0.166 4.304 4.470 0.000 0.000 0.239 55 S C 1.749 176.290 174.600 -0.097 0.000 0.989 55 S CA 1.640 59.816 58.200 -0.040 0.000 0.951 55 S CB -0.092 63.084 63.200 -0.040 0.000 0.759 55 S HN 0.685 nan 8.310 nan 0.000 0.523 56 Q N 1.094 120.768 119.800 -0.210 0.000 2.444 56 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 56 Q C -0.632 175.095 176.000 -0.454 0.000 0.948 56 Q CA 0.515 56.120 55.803 -0.331 0.000 0.946 56 Q CB -0.713 27.772 28.738 -0.422 0.000 1.027 56 Q HN 0.760 nan 8.270 nan 0.000 0.513 57 H N 1.267 120.282 119.070 -0.091 0.000 2.488 57 H HA 0.416 4.973 4.556 0.000 0.000 0.322 57 H C 0.093 175.400 175.328 -0.034 0.000 1.078 57 H CA -0.836 55.170 56.048 -0.071 0.000 1.260 57 H CB 1.233 30.959 29.762 -0.059 0.000 1.425 57 H HN 0.285 nan 8.280 nan 0.000 0.471 58 I N -0.481 120.156 120.570 0.111 0.000 2.720 58 I HA 0.116 4.286 4.170 0.000 0.000 0.287 58 I C 0.672 176.832 176.117 0.073 0.000 1.090 58 I CA -0.466 60.878 61.300 0.073 0.000 1.384 58 I CB 0.986 39.025 38.000 0.065 0.000 1.420 58 I HN 0.510 nan 8.210 nan 0.000 0.575 59 D N 2.319 122.748 120.400 0.048 0.000 2.221 59 D HA -0.169 4.471 4.640 0.000 0.000 0.204 59 D C 2.244 178.562 176.300 0.030 0.000 0.982 59 D CA 1.898 55.919 54.000 0.035 0.000 0.857 59 D CB 0.072 40.887 40.800 0.025 0.000 0.934 59 D HN 0.838 nan 8.370 nan 0.000 0.475 60 S N -0.150 115.573 115.700 0.038 0.000 2.453 60 S HA -0.127 4.343 4.470 0.000 0.000 0.231 60 S C 1.793 176.411 174.600 0.031 0.000 1.005 60 S CA 0.549 58.770 58.200 0.035 0.000 0.949 60 S CB -0.211 63.015 63.200 0.044 0.000 0.774 60 S HN 0.265 nan 8.310 nan 0.000 0.510 61 Q N 0.683 120.505 119.800 0.037 0.000 2.297 61 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 61 Q C 1.793 177.763 176.000 -0.050 0.000 0.962 61 Q CA 0.746 56.556 55.803 0.011 0.000 0.879 61 Q CB -0.010 28.752 28.738 0.040 0.000 0.947 61 Q HN 0.413 nan 8.270 nan 0.000 0.462 62 K N 1.209 121.586 120.400 -0.038 0.000 2.002 62 K HA -0.134 4.187 4.320 0.000 0.000 0.209 62 K C 1.714 178.288 176.600 -0.042 0.000 1.048 62 K CA 1.328 57.582 56.287 -0.055 0.000 0.930 62 K CB -0.299 32.185 32.500 -0.027 0.000 0.714 62 K HN 0.135 nan 8.250 nan 0.000 0.438 63 K N 0.490 120.878 120.400 -0.020 0.000 2.362 63 K HA 0.006 4.327 4.320 0.000 0.000 0.200 63 K C 1.871 178.463 176.600 -0.013 0.000 1.046 63 K CA 0.843 57.123 56.287 -0.012 0.000 0.952 63 K CB 0.025 32.523 32.500 -0.002 0.000 0.753 63 K HN 0.159 nan 8.250 nan 0.000 0.466 64 A N 0.648 123.458 122.820 -0.016 0.000 2.044 64 A HA 0.070 4.391 4.320 0.000 0.000 0.213 64 A C 1.873 179.445 177.584 -0.020 0.000 1.169 64 A CA 0.322 52.354 52.037 -0.007 0.000 0.724 64 A CB -0.091 18.913 19.000 0.008 0.000 0.840 64 A HN 0.091 nan 8.150 nan 0.000 0.463 65 I N -0.079 120.458 120.570 -0.056 0.000 2.233 65 I HA -0.160 4.010 4.170 0.000 0.000 0.243 65 I C 2.208 178.301 176.117 -0.039 0.000 1.093 65 I CA 1.005 62.258 61.300 -0.077 0.000 1.380 65 I CB -0.353 37.548 38.000 -0.165 0.000 1.067 65 I HN 0.280 nan 8.210 nan 0.000 0.413 66 E N 0.824 121.005 120.200 -0.032 0.000 2.085 66 E HA -0.263 4.087 4.350 0.000 0.000 0.194 66 E C 2.109 178.709 176.600 0.001 0.000 0.994 66 E CA 1.112 57.505 56.400 -0.012 0.000 0.801 66 E CB -0.505 29.189 29.700 -0.011 0.000 0.743 66 E HN 0.473 nan 8.360 nan 0.000 0.453 67 R N 0.312 120.812 120.500 -0.000 0.000 2.092 67 R HA -0.109 4.232 4.340 0.000 0.000 0.231 67 R C 2.281 178.588 176.300 0.012 0.000 1.119 67 R CA 1.519 57.622 56.100 0.006 0.000 0.970 67 R CB -0.178 30.125 30.300 0.005 0.000 0.864 67 R HN 0.095 nan 8.270 nan 0.000 0.440 68 M N 1.175 120.782 119.600 0.012 0.000 2.132 68 M HA -0.058 4.422 4.480 0.000 0.000 0.263 68 M C 1.592 177.915 176.300 0.038 0.000 1.065 68 M CA 1.814 57.127 55.300 0.021 0.000 1.122 68 M CB 0.072 32.684 32.600 0.020 0.000 1.365 68 M HN -0.010 nan 8.290 nan 0.000 0.411 69 K N 0.040 120.464 120.400 0.040 0.000 2.209 69 K HA -0.143 4.177 4.320 0.000 0.000 0.204 69 K C 1.477 178.124 176.600 0.078 0.000 1.048 69 K CA 1.381 57.714 56.287 0.077 0.000 0.940 69 K CB -0.305 32.235 32.500 0.067 0.000 0.729 69 K HN 0.392 nan 8.250 nan 0.000 0.451 70 D N 0.116 120.542 120.400 0.042 0.000 2.097 70 D HA -0.114 4.526 4.640 0.000 0.000 0.195 70 D C 1.829 178.139 176.300 0.015 0.000 0.989 70 D CA 1.339 55.353 54.000 0.024 0.000 0.827 70 D CB -0.428 40.381 40.800 0.014 0.000 0.966 70 D HN 0.095 nan 8.370 nan 0.000 0.456 71 T N 1.137 115.704 114.554 0.022 0.000 2.746 71 T HA -0.051 4.299 4.350 0.000 0.000 0.267 71 T C 2.186 176.903 174.700 0.028 0.000 1.039 71 T CA 0.558 62.669 62.100 0.019 0.000 1.142 71 T CB -0.243 68.636 68.868 0.018 0.000 0.866 71 T HN 0.119 nan 8.240 nan 0.000 0.444 72 L N 0.457 121.713 121.223 0.055 0.000 2.093 72 L HA -0.043 4.298 4.340 0.000 0.000 0.208 72 L C 2.829 179.708 176.870 0.014 0.000 1.085 72 L CA 1.195 56.085 54.840 0.083 0.000 0.755 72 L CB -0.514 41.637 42.059 0.154 0.000 0.904 72 L HN 0.176 nan 8.230 nan 0.000 0.435 73 R N 0.713 121.168 120.500 -0.074 0.000 2.070 73 R HA -0.213 4.127 4.340 0.000 0.000 0.232 73 R C 2.350 178.551 176.300 -0.165 0.000 1.138 73 R CA 1.859 57.742 56.100 -0.361 0.000 0.936 73 R CB -0.328 29.810 30.300 -0.270 0.000 0.839 73 R HN 0.196 nan 8.270 nan 0.000 0.429 74 I N 0.871 121.397 120.570 -0.074 0.000 2.286 74 I HA -0.210 3.960 4.170 0.000 0.000 0.248 74 I C 1.702 177.802 176.117 -0.028 0.000 1.115 74 I CA 1.719 62.992 61.300 -0.044 0.000 1.392 74 I CB -0.157 37.826 38.000 -0.028 0.000 1.065 74 I HN 0.216 nan 8.210 nan 0.000 0.418 75 T N -0.197 114.356 114.554 -0.002 0.000 2.746 75 T HA -0.250 4.100 4.350 0.000 0.000 0.267 75 T C 1.655 176.357 174.700 0.004 0.000 1.039 75 T CA 1.979 64.087 62.100 0.014 0.000 1.142 75 T CB -0.588 68.310 68.868 0.050 0.000 0.866 75 T HN 0.513 nan 8.240 nan 0.000 0.444 76 Y N 2.010 122.264 120.300 -0.077 0.000 2.049 76 Y HA -0.139 4.411 4.550 0.000 0.000 0.277 76 Y C 2.024 177.876 175.900 -0.079 0.000 1.143 76 Y CA 1.308 59.358 58.100 -0.084 0.000 1.115 76 Y CB -0.699 37.647 38.460 -0.191 0.000 0.975 76 Y HN 0.107 nan 8.280 nan 0.000 0.487 77 L N -0.156 120.983 121.223 -0.139 0.000 2.187 77 L HA -0.205 4.136 4.340 0.000 0.000 0.213 77 L C 2.288 179.040 176.870 -0.198 0.000 1.100 77 L CA 1.894 56.623 54.840 -0.185 0.000 0.765 77 L CB -0.955 41.081 42.059 -0.038 0.000 0.904 77 L HN 0.457 nan 8.230 nan 0.000 0.437 78 T N -4.599 109.869 114.554 -0.142 0.000 3.081 78 T HA 0.034 4.384 4.350 0.000 0.000 0.255 78 T C 0.702 175.331 174.700 -0.118 0.000 1.113 78 T CA -0.004 62.033 62.100 -0.104 0.000 1.082 78 T CB 0.031 68.863 68.868 -0.060 0.000 0.939 78 T HN 0.386 nan 8.240 nan 0.000 0.506 79 E N 0.647 120.745 120.200 -0.171 0.000 2.694 79 E HA -0.131 4.219 4.350 0.000 0.000 0.272 79 E C -0.833 175.735 176.600 -0.054 0.000 1.040 79 E CA 0.368 56.685 56.400 -0.139 0.000 0.809 79 E CB -2.352 27.272 29.700 -0.126 0.000 1.389 79 E HN 0.501 nan 8.360 nan 0.000 0.413 80 T N 1.457 115.990 114.554 -0.034 0.000 2.834 80 T HA 0.102 4.452 4.350 0.000 0.000 0.298 80 T C 0.442 175.159 174.700 0.027 0.000 0.966 80 T CA 0.075 62.172 62.100 -0.004 0.000 1.141 80 T CB 0.898 69.767 68.868 0.000 0.000 0.905 80 T HN 0.159 nan 8.240 nan 0.000 0.535 81 K N 4.237 124.649 120.400 0.019 0.000 2.401 81 K HA 0.237 4.557 4.320 0.000 0.000 0.278 81 K C -0.299 176.319 176.600 0.029 0.000 1.018 81 K CA -0.301 56.004 56.287 0.029 0.000 0.981 81 K CB 0.362 32.864 32.500 0.004 0.000 0.933 81 K HN 0.528 nan 8.250 nan 0.000 0.477 82 I N 3.461 124.054 120.570 0.039 0.000 2.499 82 I HA -0.001 4.170 4.170 0.000 0.000 0.296 82 I C 0.926 177.016 176.117 -0.044 0.000 0.992 82 I CA -0.383 60.931 61.300 0.023 0.000 1.297 82 I CB 1.545 39.602 38.000 0.095 0.000 1.410 82 I HN 0.861 nan 8.210 nan 0.000 0.507 83 D N 4.149 124.527 120.400 -0.037 0.000 2.191 83 D HA 0.081 4.721 4.640 0.000 0.000 0.221 83 D C 0.146 176.407 176.300 -0.065 0.000 1.006 83 D CA 1.429 55.400 54.000 -0.049 0.000 0.910 83 D CB 0.445 41.226 40.800 -0.032 0.000 1.031 83 D HN 0.365 nan 8.370 nan 0.000 0.447 84 K N -0.413 119.956 120.400 -0.051 0.000 2.340 84 K HA 0.613 4.933 4.320 0.000 0.000 0.244 84 K C -0.886 175.675 176.600 -0.065 0.000 0.973 84 K CA -0.702 55.557 56.287 -0.047 0.000 0.828 84 K CB 2.587 35.066 32.500 -0.035 0.000 1.226 84 K HN 0.038 nan 8.250 nan 0.000 0.437 85 L N 1.290 122.469 121.223 -0.075 0.000 2.381 85 L HA 0.403 4.744 4.340 0.000 0.000 0.274 85 L C -0.709 176.103 176.870 -0.097 0.000 0.988 85 L CA -1.071 53.671 54.840 -0.163 0.000 0.824 85 L CB 1.913 43.706 42.059 -0.444 0.000 1.263 85 L HN 0.722 nan 8.230 nan 0.000 0.410 86 c N 5.484 124.005 118.600 -0.132 0.000 2.373 86 c HA 0.657 5.227 4.570 0.000 0.000 0.354 86 c C 0.245 174.213 174.090 -0.204 0.000 1.249 86 c CA -0.437 55.808 56.329 -0.140 0.000 1.784 86 c CB -0.358 42.040 42.510 -0.187 0.000 2.408 86 c HN 0.588 nan 8.230 nan 0.000 0.542 87 V N 5.149 125.008 119.914 -0.091 0.000 2.735 87 V HA 0.628 4.748 4.120 0.000 0.000 0.310 87 V C -0.492 175.607 176.094 0.008 0.000 1.061 87 V CA -0.982 61.295 62.300 -0.039 0.000 0.913 87 V CB 1.393 33.317 31.823 0.168 0.000 1.005 87 V HN 0.919 nan 8.190 nan 0.000 0.428 88 W N 3.926 125.286 121.300 0.100 0.000 2.308 88 W HA 0.243 4.903 4.660 0.000 0.000 0.324 88 W C 1.224 177.814 176.519 0.118 0.000 1.387 88 W CA 0.399 57.799 57.345 0.090 0.000 1.250 88 W CB 0.471 29.961 29.460 0.049 0.000 1.257 88 W HN 0.984 nan 8.180 nan 0.000 0.554 89 N N 1.423 120.306 118.700 0.306 0.000 2.280 89 N HA -0.133 4.607 4.740 0.000 0.000 0.192 89 N C 0.753 176.367 175.510 0.173 0.000 1.109 89 N CA -0.057 53.133 53.050 0.233 0.000 0.855 89 N CB -0.060 38.559 38.487 0.220 0.000 0.974 89 N HN 0.288 nan 8.380 nan 0.000 0.482 90 N N 0.780 119.584 118.700 0.174 0.000 2.461 90 N HA -0.008 4.732 4.740 0.000 0.000 0.188 90 N C -0.132 175.426 175.510 0.080 0.000 1.134 90 N CA 0.451 53.566 53.050 0.108 0.000 0.878 90 N CB 0.168 38.709 38.487 0.089 0.000 0.972 90 N HN 0.071 nan 8.380 nan 0.000 0.456 91 K N -0.095 120.366 120.400 0.102 0.000 2.166 91 K HA 0.478 4.798 4.320 0.000 0.000 0.245 91 K C -0.697 175.934 176.600 0.051 0.000 0.967 91 K CA -0.377 55.949 56.287 0.065 0.000 0.863 91 K CB 1.636 34.184 32.500 0.080 0.000 1.107 91 K HN -0.037 nan 8.250 nan 0.000 0.436 92 T N 3.052 117.620 114.554 0.022 0.000 2.949 92 T HA 0.335 4.685 4.350 0.000 0.000 0.300 92 T C -2.226 172.466 174.700 -0.013 0.000 0.988 92 T CA -1.192 60.907 62.100 -0.000 0.000 0.993 92 T CB 1.646 70.510 68.868 -0.007 0.000 0.984 92 T HN 0.422 nan 8.240 nan 0.000 0.442 93 P HA 0.260 nan 4.420 nan 0.000 0.273 93 P C -0.486 176.814 177.300 0.000 0.000 1.250 93 P CA -0.693 62.373 63.100 -0.056 0.000 0.793 93 P CB 0.597 32.235 31.700 -0.104 0.000 1.011 94 N N -0.109 118.572 118.700 -0.032 0.000 2.407 94 N HA 0.027 4.767 4.740 0.000 0.000 0.250 94 N C 0.146 175.819 175.510 0.272 0.000 1.236 94 N CA 0.372 53.496 53.050 0.122 0.000 0.879 94 N CB -0.119 38.448 38.487 0.134 0.000 1.088 94 N HN 0.285 nan 8.380 nan 0.000 0.450 95 S N 1.494 117.376 115.700 0.304 0.000 2.457 95 S HA 0.431 4.901 4.470 0.000 0.000 0.289 95 S C 0.345 175.138 174.600 0.321 0.000 1.163 95 S CA -0.767 57.629 58.200 0.327 0.000 1.078 95 S CB 0.165 63.611 63.200 0.408 0.000 0.987 95 S HN 0.312 nan 8.310 nan 0.000 0.482 96 I N 4.022 124.715 120.570 0.205 0.000 2.588 96 I HA 0.191 4.362 4.170 0.000 0.000 0.283 96 I C 1.098 177.274 176.117 0.098 0.000 1.119 96 I CA -0.043 61.287 61.300 0.050 0.000 1.419 96 I CB 1.076 39.067 38.000 -0.015 0.000 1.394 96 I HN 0.804 nan 8.210 nan 0.000 0.562 97 A N 4.927 127.623 122.820 -0.206 0.000 2.127 97 A HA 0.775 5.095 4.320 0.000 0.000 0.204 97 A C 0.684 178.120 177.584 -0.247 0.000 1.243 97 A CA 0.643 52.411 52.037 -0.448 0.000 0.887 97 A CB 0.357 18.577 19.000 -1.301 0.000 0.933 97 A HN 0.781 nan 8.150 nan 0.000 0.479 98 A N -0.993 121.711 122.820 -0.194 0.000 2.601 98 A HA 0.696 5.016 4.320 0.000 0.000 0.291 98 A C -1.400 176.126 177.584 -0.096 0.000 1.075 98 A CA -0.188 51.779 52.037 -0.118 0.000 0.671 98 A CB 0.553 19.488 19.000 -0.109 0.000 1.277 98 A HN 0.737 nan 8.150 nan 0.000 0.417 99 I N 0.451 120.987 120.570 -0.058 0.000 2.894 99 I HA 0.759 4.929 4.170 0.000 0.000 0.302 99 I C -0.551 175.547 176.117 -0.031 0.000 1.188 99 I CA -0.300 60.971 61.300 -0.048 0.000 1.014 99 I CB 2.356 40.340 38.000 -0.027 0.000 1.242 99 I HN 1.105 nan 8.210 nan 0.000 0.430 100 S N 6.510 122.194 115.700 -0.027 0.000 2.546 100 S HA 0.792 5.263 4.470 0.000 0.000 0.274 100 S C -1.099 173.493 174.600 -0.014 0.000 1.121 100 S CA -0.842 57.346 58.200 -0.019 0.000 0.887 100 S CB 1.973 65.160 63.200 -0.022 0.000 1.094 100 S HN 0.610 nan 8.310 nan 0.000 0.474 101 M N 2.086 121.680 119.600 -0.009 0.000 2.386 101 M HA 0.550 5.030 4.480 0.000 0.000 0.293 101 M C -1.010 175.285 176.300 -0.008 0.000 1.120 101 M CA -0.476 54.820 55.300 -0.006 0.000 0.909 101 M CB 2.837 35.438 32.600 0.002 0.000 1.661 101 M HN 0.754 nan 8.290 nan 0.000 0.452 102 K N 2.710 123.104 120.400 -0.010 0.000 2.482 102 K HA 0.581 4.901 4.320 0.000 0.000 0.251 102 K C -1.204 175.390 176.600 -0.010 0.000 0.936 102 K CA -0.447 55.834 56.287 -0.011 0.000 0.791 102 K CB 1.205 33.697 32.500 -0.013 0.000 1.213 102 K HN 0.883 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.695 118.700 -0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 103 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667