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 2qb9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 R N 0.600 121.135 120.500 0.059 0.000 2.580 2 R HA 0.528 4.868 4.340 0.000 0.000 0.267 2 R C -0.835 175.408 176.300 -0.096 0.000 1.125 2 R CA -0.312 55.783 56.100 -0.008 0.000 1.188 2 R CB 0.862 31.043 30.300 -0.199 0.000 1.155 2 R HN 0.679 nan 8.270 nan 0.000 0.586 3 H N 0.313 119.086 119.070 -0.496 0.000 2.533 3 H HA 0.313 4.870 4.556 0.000 0.000 0.343 3 H C -1.206 173.711 175.328 -0.685 0.000 1.160 3 H CA -0.771 55.044 56.048 -0.389 0.000 1.218 3 H CB 1.542 31.231 29.762 -0.122 0.000 1.566 3 H HN 0.444 nan 8.280 nan 0.000 0.522 4 Y N 0.213 120.605 120.300 0.154 0.000 2.301 4 Y HA 0.046 4.596 4.550 0.000 0.000 0.325 4 Y C 0.015 175.972 175.900 0.095 0.000 1.103 4 Y CA -0.788 57.373 58.100 0.101 0.000 1.182 4 Y CB 1.350 39.852 38.460 0.070 0.000 1.139 4 Y HN 0.662 nan 8.280 nan 0.000 0.443 5 E N 4.360 124.688 120.200 0.214 0.000 1.972 5 E HA 0.183 4.533 4.350 0.000 0.000 0.292 5 E C -0.222 176.463 176.600 0.142 0.000 1.193 5 E CA -0.451 56.046 56.400 0.161 0.000 1.228 5 E CB -0.053 29.718 29.700 0.120 0.000 1.167 5 E HN 0.641 nan 8.360 nan 0.000 0.479 6 I N 1.795 122.466 120.570 0.168 0.000 2.696 6 I HA 0.180 4.351 4.170 0.000 0.000 0.284 6 I C -0.917 175.279 176.117 0.132 0.000 1.129 6 I CA -0.129 61.252 61.300 0.136 0.000 1.410 6 I CB 1.501 39.594 38.000 0.154 0.000 1.399 6 I HN 0.085 nan 8.210 nan 0.000 0.579 7 V N 8.537 128.493 119.914 0.071 0.000 2.655 7 V HA 0.634 4.754 4.120 0.000 0.000 0.301 7 V C -1.491 174.607 176.094 0.007 0.000 1.082 7 V CA -0.515 61.795 62.300 0.017 0.000 0.899 7 V CB 1.347 33.097 31.823 -0.121 0.000 1.014 7 V HN 0.804 nan 8.190 nan 0.000 0.429 8 F N 5.931 125.777 119.950 -0.172 0.000 2.507 8 F HA 0.799 5.327 4.527 0.000 0.000 0.328 8 F C -0.418 175.332 175.800 -0.085 0.000 1.136 8 F CA -1.190 56.650 58.000 -0.266 0.000 0.930 8 F CB 1.868 40.524 39.000 -0.574 0.000 1.166 8 F HN 0.553 nan 8.300 nan 0.000 0.436 9 M N 4.170 123.701 119.600 -0.114 0.000 2.113 9 M HA 0.711 5.191 4.480 0.000 0.000 0.352 9 M C -1.405 174.822 176.300 -0.122 0.000 1.170 9 M CA -0.775 54.365 55.300 -0.265 0.000 1.053 9 M CB 1.362 33.673 32.600 -0.481 0.000 1.601 9 M HN 0.443 nan 8.290 nan 0.000 0.459 10 V N 1.985 121.858 119.914 -0.069 0.000 2.716 10 V HA 0.222 4.343 4.120 0.000 0.000 0.304 10 V C 0.612 176.723 176.094 0.027 0.000 1.053 10 V CA -0.719 61.619 62.300 0.063 0.000 0.984 10 V CB 1.268 33.166 31.823 0.125 0.000 1.021 10 V HN 0.803 nan 8.190 nan 0.000 0.467 11 H N 6.360 125.424 119.070 -0.011 0.000 3.001 11 H HA 0.037 4.594 4.556 0.000 0.000 0.334 11 H C -1.558 173.757 175.328 -0.022 0.000 1.034 11 H CA -1.035 54.999 56.048 -0.024 0.000 1.420 11 H CB 1.691 31.450 29.762 -0.005 0.000 1.405 11 H HN 0.383 nan 8.280 nan 0.000 0.593 12 P HA -0.164 nan 4.420 nan 0.000 0.214 12 P C 0.248 177.633 177.300 0.142 0.000 1.163 12 P CA 1.310 64.392 63.100 -0.029 0.000 0.883 12 P CB 0.195 31.800 31.700 -0.158 0.000 0.788 13 D N -0.285 120.323 120.400 0.348 0.000 2.490 13 D HA 0.001 4.641 4.640 0.000 0.000 0.255 13 D C 1.287 177.671 176.300 0.139 0.000 1.248 13 D CA 0.590 54.729 54.000 0.232 0.000 0.887 13 D CB -0.384 40.557 40.800 0.235 0.000 0.978 13 D HN 0.204 nan 8.370 nan 0.000 0.491 14 Q N -1.250 118.633 119.800 0.137 0.000 1.988 14 Q HA 0.112 4.452 4.340 0.000 0.000 0.199 14 Q C 1.158 177.152 176.000 -0.010 0.000 0.767 14 Q CA 0.063 55.893 55.803 0.045 0.000 0.966 14 Q CB 0.650 29.420 28.738 0.053 0.000 1.219 14 Q HN 0.075 nan 8.270 nan 0.000 0.432 15 S N 1.766 117.439 115.700 -0.045 0.000 2.423 15 S HA -0.194 4.277 4.470 0.000 0.000 0.238 15 S C 1.560 176.053 174.600 -0.178 0.000 1.028 15 S CA 1.658 59.730 58.200 -0.213 0.000 1.000 15 S CB 0.021 63.139 63.200 -0.138 0.000 0.797 15 S HN 0.447 nan 8.310 nan 0.000 0.487 16 E N 1.583 121.738 120.200 -0.075 0.000 2.209 16 E HA -0.201 4.150 4.350 0.000 0.000 0.196 16 E C 1.710 178.281 176.600 -0.047 0.000 0.993 16 E CA 0.898 57.268 56.400 -0.049 0.000 0.819 16 E CB -0.479 29.207 29.700 -0.024 0.000 0.745 16 E HN 0.616 nan 8.360 nan 0.000 0.477 17 Q N 0.623 120.398 119.800 -0.042 0.000 2.245 17 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 17 Q C 2.452 178.445 176.000 -0.013 0.000 0.955 17 Q CA 0.732 56.524 55.803 -0.019 0.000 0.870 17 Q CB 0.057 28.803 28.738 0.013 0.000 0.945 17 Q HN 0.143 nan 8.270 nan 0.000 0.461 18 V N 2.424 122.307 119.914 -0.052 0.000 2.252 18 V HA -0.296 3.825 4.120 0.000 0.000 0.255 18 V C -0.560 175.557 176.094 0.038 0.000 1.071 18 V CA 2.602 64.889 62.300 -0.021 0.000 1.050 18 V CB -1.920 29.731 31.823 -0.285 0.000 0.654 18 V HN 0.385 nan 8.190 nan 0.000 0.448 19 P HA -0.134 nan 4.420 nan 0.000 0.215 19 P C 1.826 179.112 177.300 -0.022 0.000 1.157 19 P CA 2.277 65.385 63.100 0.014 0.000 0.863 19 P CB -0.389 31.315 31.700 0.006 0.000 0.787 20 G N 0.351 109.124 108.800 -0.045 0.000 2.446 20 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 20 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 20 G C 1.716 176.505 174.900 -0.185 0.000 1.168 20 G CA 1.529 46.579 45.100 -0.084 0.000 0.771 20 G HN 0.203 nan 8.290 nan 0.000 0.551 21 M N 0.129 119.599 119.600 -0.217 0.000 2.065 21 M HA -0.015 4.465 4.480 0.000 0.000 0.259 21 M C 2.606 178.339 176.300 -0.944 0.000 1.071 21 M CA 1.473 56.416 55.300 -0.595 0.000 1.109 21 M CB -0.587 31.896 32.600 -0.195 0.000 1.313 21 M HN 0.157 nan 8.290 nan 0.000 0.408 22 I N -0.027 120.384 120.570 -0.266 0.000 2.315 22 I HA -0.311 3.859 4.170 0.000 0.000 0.251 22 I C 2.555 178.629 176.117 -0.072 0.000 1.125 22 I CA 1.483 62.781 61.300 -0.004 0.000 1.392 22 I CB -0.688 37.418 38.000 0.175 0.000 1.065 22 I HN 0.462 nan 8.210 nan 0.000 0.424 23 E N 1.509 121.634 120.200 -0.126 0.000 2.017 23 E HA -0.257 4.093 4.350 0.000 0.000 0.193 23 E C 2.366 178.914 176.600 -0.086 0.000 0.997 23 E CA 1.336 57.691 56.400 -0.074 0.000 0.804 23 E CB 0.056 29.716 29.700 -0.067 0.000 0.757 23 E HN 0.329 nan 8.360 nan 0.000 0.448 24 R N -0.281 120.112 120.500 -0.179 0.000 2.083 24 R HA -0.143 4.197 4.340 0.000 0.000 0.237 24 R C 2.361 178.676 176.300 0.024 0.000 1.137 24 R CA 2.114 58.152 56.100 -0.105 0.000 0.951 24 R CB -0.827 29.387 30.300 -0.144 0.000 0.851 24 R HN 0.413 nan 8.270 nan 0.000 0.434 25 Y N 0.541 120.818 120.300 -0.038 0.000 2.006 25 Y HA -0.340 4.210 4.550 0.000 0.000 0.266 25 Y C 2.916 178.813 175.900 -0.005 0.000 1.133 25 Y CA 1.189 59.261 58.100 -0.047 0.000 1.098 25 Y CB -1.162 37.277 38.460 -0.034 0.000 0.969 25 Y HN 0.289 nan 8.280 nan 0.000 0.482 26 T N -0.894 113.785 114.554 0.209 0.000 2.649 26 T HA -0.350 4.000 4.350 0.000 0.000 0.268 26 T C 1.932 176.678 174.700 0.077 0.000 1.036 26 T CA 1.507 63.684 62.100 0.128 0.000 1.157 26 T CB -1.047 67.888 68.868 0.112 0.000 0.861 26 T HN 0.445 nan 8.240 nan 0.000 0.445 27 A N 2.485 125.339 122.820 0.056 0.000 1.841 27 A HA 0.259 4.579 4.320 0.000 0.000 0.216 27 A C 2.968 180.571 177.584 0.031 0.000 1.199 27 A CA 2.560 54.617 52.037 0.033 0.000 0.621 27 A CB -1.636 17.372 19.000 0.015 0.000 0.835 27 A HN 0.928 nan 8.150 nan 0.000 0.445 28 A N -0.314 122.527 122.820 0.036 0.000 1.948 28 A HA -0.166 4.154 4.320 0.000 0.000 0.220 28 A C 2.139 179.736 177.584 0.021 0.000 1.177 28 A CA 1.793 53.844 52.037 0.024 0.000 0.636 28 A CB -0.713 18.303 19.000 0.026 0.000 0.815 28 A HN 0.546 nan 8.150 nan 0.000 0.449 29 I N -0.067 120.524 120.570 0.034 0.000 2.133 29 I HA -0.245 3.925 4.170 0.000 0.000 0.238 29 I C 2.953 179.081 176.117 0.018 0.000 1.074 29 I CA 1.899 63.215 61.300 0.025 0.000 1.342 29 I CB -0.802 37.222 38.000 0.039 0.000 1.053 29 I HN 0.546 nan 8.210 nan 0.000 0.404 30 T N -0.841 113.726 114.554 0.023 0.000 2.684 30 T HA -0.145 4.205 4.350 0.000 0.000 0.267 30 T C 2.062 176.771 174.700 0.014 0.000 1.036 30 T CA 1.241 63.352 62.100 0.018 0.000 1.148 30 T CB -1.481 67.402 68.868 0.024 0.000 0.863 30 T HN 0.449 nan 8.240 nan 0.000 0.436 31 G N 1.501 110.310 108.800 0.014 0.000 2.485 31 G HA2 0.061 4.021 3.960 0.000 0.000 0.221 31 G HA3 0.061 4.021 3.960 0.000 0.000 0.221 31 G C 1.349 176.254 174.900 0.008 0.000 1.115 31 G CA 0.587 45.693 45.100 0.010 0.000 0.751 31 G HN 0.885 nan 8.290 nan 0.000 0.567 32 A N -0.005 122.820 122.820 0.008 0.000 2.684 32 A HA 0.487 4.807 4.320 0.000 0.000 0.288 32 A C 0.855 178.445 177.584 0.010 0.000 1.337 32 A CA 0.462 52.504 52.037 0.008 0.000 0.946 32 A CB -0.087 18.917 19.000 0.006 0.000 1.093 32 A HN 0.225 nan 8.150 nan 0.000 0.543 33 E N -1.683 118.522 120.200 0.009 0.000 3.070 33 E HA -0.183 4.167 4.350 0.000 0.000 0.285 33 E C 0.745 177.347 176.600 0.003 0.000 0.972 33 E CA 0.922 57.328 56.400 0.009 0.000 0.915 33 E CB -2.288 27.419 29.700 0.012 0.000 1.466 33 E HN 0.818 nan 8.360 nan 0.000 0.432 34 G N 0.538 109.337 108.800 -0.001 0.000 2.529 34 G HA2 0.335 4.295 3.960 0.000 0.000 0.277 34 G HA3 0.335 4.295 3.960 0.000 0.000 0.277 34 G C -0.066 174.807 174.900 -0.045 0.000 1.383 34 G CA 0.233 45.322 45.100 -0.019 0.000 1.050 34 G HN 0.040 nan 8.290 nan 0.000 0.526 35 K N -0.707 119.628 120.400 -0.108 0.000 2.618 35 K HA 0.184 4.504 4.320 0.000 0.000 0.322 35 K C -1.331 175.091 176.600 -0.297 0.000 1.267 35 K CA -0.605 55.585 56.287 -0.161 0.000 1.083 35 K CB 0.590 32.984 32.500 -0.176 0.000 1.386 35 K HN 0.257 nan 8.250 nan 0.000 0.509 36 I N 4.407 124.925 120.570 -0.086 0.000 2.494 36 I HA 0.074 4.244 4.170 0.000 0.000 0.289 36 I C 0.949 177.118 176.117 0.086 0.000 1.106 36 I CA 0.388 61.676 61.300 -0.019 0.000 1.369 36 I CB 0.429 38.469 38.000 0.066 0.000 1.410 36 I HN 0.620 nan 8.210 nan 0.000 0.523 37 H N 5.645 124.737 119.070 0.037 0.000 2.529 37 H HA 0.414 4.970 4.556 0.000 0.000 0.277 37 H C 0.671 176.034 175.328 0.060 0.000 1.004 37 H CA -0.295 55.773 56.048 0.033 0.000 1.167 37 H CB 0.461 30.230 29.762 0.011 0.000 1.445 37 H HN 0.512 nan 8.280 nan 0.000 0.554 38 R N 0.601 121.211 120.500 0.184 0.000 2.829 38 R HA 0.276 4.617 4.340 0.000 0.000 0.283 38 R C -2.622 173.771 176.300 0.155 0.000 1.013 38 R CA -0.780 55.412 56.100 0.153 0.000 0.848 38 R CB 1.216 31.610 30.300 0.158 0.000 1.291 38 R HN 0.025 nan 8.270 nan 0.000 0.496 39 L N 2.211 123.525 121.223 0.152 0.000 2.902 39 L HA 0.382 4.722 4.340 0.000 0.000 0.261 39 L C -1.839 175.128 176.870 0.162 0.000 0.928 39 L CA -0.032 54.911 54.840 0.172 0.000 1.024 39 L CB 1.986 44.140 42.059 0.159 0.000 1.629 39 L HN 0.876 nan 8.230 nan 0.000 0.478 40 E N 2.745 123.074 120.200 0.216 0.000 2.260 40 E HA 0.231 4.581 4.350 0.000 0.000 0.266 40 E C -1.186 175.598 176.600 0.305 0.000 0.887 40 E CA -0.567 55.958 56.400 0.209 0.000 0.777 40 E CB 2.355 32.194 29.700 0.232 0.000 1.205 40 E HN 0.365 nan 8.360 nan 0.000 0.414 41 D N 3.392 123.901 120.400 0.182 0.000 2.563 41 D HA 0.043 4.683 4.640 0.000 0.000 0.222 41 D C 0.041 176.426 176.300 0.141 0.000 1.145 41 D CA -0.405 53.706 54.000 0.186 0.000 1.001 41 D CB 0.057 40.952 40.800 0.158 0.000 1.049 41 D HN 0.517 nan 8.370 nan 0.000 0.515 42 W N 3.018 124.276 121.300 -0.070 0.000 2.389 42 W HA -0.005 4.656 4.660 0.000 0.000 0.267 42 W C 1.831 178.242 176.519 -0.182 0.000 1.219 42 W CA 0.916 58.214 57.345 -0.079 0.000 1.189 42 W CB -0.759 28.690 29.460 -0.018 0.000 1.129 42 W HN 0.509 nan 8.180 nan 0.000 0.581 43 G N 0.155 108.819 108.800 -0.228 0.000 2.740 43 G HA2 -0.367 3.594 3.960 0.000 0.000 0.250 43 G HA3 -0.367 3.594 3.960 0.000 0.000 0.250 43 G C 0.064 174.634 174.900 -0.550 0.000 1.358 43 G CA -0.222 44.386 45.100 -0.819 0.000 0.897 43 G HN 0.254 nan 8.290 nan 0.000 0.567 44 R N 0.174 120.445 120.500 -0.381 0.000 2.583 44 R HA 0.348 4.689 4.340 0.000 0.000 0.274 44 R C 0.742 177.028 176.300 -0.024 0.000 0.998 44 R CA 0.662 56.702 56.100 -0.099 0.000 1.081 44 R CB 0.213 30.520 30.300 0.012 0.000 0.940 44 R HN 0.724 nan 8.270 nan 0.000 0.413 45 R N 2.454 122.963 120.500 0.016 0.000 2.734 45 R HA 0.080 4.420 4.340 0.000 0.000 0.271 45 R C -1.210 175.138 176.300 0.080 0.000 1.021 45 R CA -0.759 55.401 56.100 0.100 0.000 0.893 45 R CB 1.410 31.870 30.300 0.267 0.000 1.244 45 R HN 0.662 nan 8.270 nan 0.000 0.464 46 Q N 0.896 120.745 119.800 0.080 0.000 2.651 46 Q HA 0.322 4.662 4.340 0.000 0.000 0.224 46 Q C -0.863 175.169 176.000 0.054 0.000 1.094 46 Q CA 0.487 56.325 55.803 0.057 0.000 1.018 46 Q CB 0.509 29.273 28.738 0.044 0.000 1.292 46 Q HN 0.489 nan 8.270 nan 0.000 0.588 47 L N 1.372 122.599 121.223 0.006 0.000 2.436 47 L HA 0.512 4.853 4.340 0.000 0.000 0.268 47 L C 0.358 177.162 176.870 -0.110 0.000 0.974 47 L CA -0.561 54.236 54.840 -0.071 0.000 0.826 47 L CB 1.860 43.851 42.059 -0.113 0.000 1.291 47 L HN 0.865 nan 8.230 nan 0.000 0.406 48 A N 3.431 126.164 122.820 -0.145 0.000 1.859 48 A HA -0.129 4.191 4.320 0.000 0.000 0.217 48 A C 0.400 177.991 177.584 0.012 0.000 1.198 48 A CA 1.732 53.744 52.037 -0.041 0.000 0.629 48 A CB -0.425 18.605 19.000 0.050 0.000 0.830 48 A HN 0.675 nan 8.150 nan 0.000 0.446 49 Y N -3.402 116.886 120.300 -0.020 0.000 2.485 49 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 49 Y C -2.797 173.086 175.900 -0.028 0.000 0.998 49 Y CA -3.612 54.466 58.100 -0.037 0.000 1.059 49 Y CB 0.668 39.114 38.460 -0.022 0.000 1.234 49 Y HN -0.059 nan 8.280 nan 0.000 0.461 50 P HA 0.066 nan 4.420 nan 0.000 0.231 50 P C -0.062 177.317 177.300 0.132 0.000 1.756 50 P CA 0.263 63.405 63.100 0.070 0.000 0.990 50 P CB -0.277 31.460 31.700 0.062 0.000 1.973 51 I N 1.826 122.459 120.570 0.104 0.000 2.948 51 I HA -0.161 4.010 4.170 0.000 0.000 0.284 51 I C 0.586 176.758 176.117 0.093 0.000 1.181 51 I CA 0.663 62.066 61.300 0.172 0.000 1.372 51 I CB -0.809 37.244 38.000 0.089 0.000 1.443 51 I HN 0.228 nan 8.210 nan 0.000 0.554 52 N N 6.038 124.800 118.700 0.103 0.000 2.727 52 N HA -0.259 4.481 4.740 0.000 0.000 0.251 52 N C -0.438 175.115 175.510 0.071 0.000 1.040 52 N CA 1.349 54.444 53.050 0.076 0.000 0.712 52 N CB -0.492 38.035 38.487 0.067 0.000 0.912 52 N HN 0.778 nan 8.380 nan 0.000 0.545 53 K N -1.938 118.514 120.400 0.087 0.000 0.937 53 K HA -0.160 4.161 4.320 0.000 0.000 0.807 53 K C 0.091 176.738 176.600 0.079 0.000 2.012 53 K CA 0.638 56.983 56.287 0.097 0.000 1.378 53 K CB -1.161 31.380 32.500 0.069 0.000 2.580 53 K HN 0.756 nan 8.250 nan 0.000 0.292 54 L N -0.134 121.108 121.223 0.032 0.000 0.651 54 L HA -0.203 4.138 4.340 0.000 0.000 0.358 54 L C 0.844 177.802 176.870 0.146 0.000 1.004 54 L CA 1.011 55.794 54.840 -0.096 0.000 1.222 54 L CB -1.025 40.917 42.059 -0.194 0.000 0.111 54 L HN 0.920 nan 8.230 nan 0.000 0.117 55 H N 1.712 120.731 119.070 -0.084 0.000 2.469 55 H HA 0.474 5.030 4.556 0.000 0.000 0.286 55 H C 0.170 175.445 175.328 -0.089 0.000 1.106 55 H CA -0.138 55.865 56.048 -0.076 0.000 1.055 55 H CB 0.545 30.282 29.762 -0.042 0.000 1.618 55 H HN 0.343 nan 8.280 nan 0.000 0.559 56 K N 0.732 121.103 120.400 -0.048 0.000 2.535 56 K HA 0.732 5.053 4.320 0.000 0.000 0.251 56 K C -1.147 175.333 176.600 -0.200 0.000 0.942 56 K CA -0.688 55.541 56.287 -0.097 0.000 0.798 56 K CB 2.977 35.427 32.500 -0.083 0.000 1.267 56 K HN 0.119 nan 8.250 nan 0.000 0.434 57 A N 2.356 125.008 122.820 -0.281 0.000 2.522 57 A HA 0.235 4.555 4.320 0.000 0.000 0.285 57 A C -1.325 175.903 177.584 -0.592 0.000 1.198 57 A CA -0.597 51.148 52.037 -0.486 0.000 0.742 57 A CB 0.164 18.732 19.000 -0.719 0.000 1.176 57 A HN 0.910 nan 8.150 nan 0.000 0.444 58 H N 2.189 121.042 119.070 -0.361 0.000 3.342 58 H HA 0.230 4.786 4.556 0.000 0.000 0.237 58 H C -0.494 174.649 175.328 -0.308 0.000 1.044 58 H CA 1.221 57.136 56.048 -0.221 0.000 1.436 58 H CB -0.420 29.279 29.762 -0.104 0.000 1.569 58 H HN 0.617 nan 8.280 nan 0.000 0.507 59 Y N 3.122 123.339 120.300 -0.139 0.000 2.281 59 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 59 Y C 0.322 176.094 175.900 -0.214 0.000 1.304 59 Y CA -0.287 57.676 58.100 -0.229 0.000 1.465 59 Y CB 0.919 39.183 38.460 -0.327 0.000 1.350 59 Y HN 0.262 nan 8.280 nan 0.000 0.575 60 V N 1.661 121.453 119.914 -0.204 0.000 3.216 60 V HA 0.353 4.474 4.120 0.000 0.000 0.302 60 V C -1.032 174.981 176.094 -0.135 0.000 1.286 60 V CA -0.979 61.195 62.300 -0.211 0.000 1.048 60 V CB 2.167 33.552 31.823 -0.729 0.000 1.081 60 V HN 0.497 nan 8.190 nan 0.000 0.442 61 L N 0.528 121.811 121.223 0.099 0.000 2.216 61 L HA 0.725 5.066 4.340 0.000 0.000 0.260 61 L C 0.114 177.131 176.870 0.245 0.000 1.036 61 L CA -0.200 54.738 54.840 0.162 0.000 0.914 61 L CB 2.084 44.305 42.059 0.270 0.000 1.501 61 L HN 0.936 nan 8.230 nan 0.000 0.485 62 M N -0.308 119.426 119.600 0.223 0.000 1.472 62 M HA 0.205 4.685 4.480 0.000 0.000 0.167 62 M C -0.247 176.161 176.300 0.181 0.000 1.287 62 M CA 0.657 56.094 55.300 0.230 0.000 0.681 62 M CB -0.091 32.664 32.600 0.259 0.000 1.641 62 M HN 0.562 nan 8.290 nan 0.000 0.632 63 N N -0.100 118.704 118.700 0.173 0.000 2.753 63 N HA -0.127 4.613 4.740 0.000 0.000 0.251 63 N C -0.757 174.818 175.510 0.108 0.000 1.097 63 N CA 0.759 53.905 53.050 0.160 0.000 0.786 63 N CB -1.513 37.075 38.487 0.170 0.000 1.137 63 N HN 0.275 nan 8.380 nan 0.000 0.566 64 V N 0.882 120.853 119.914 0.095 0.000 2.928 64 V HA -0.083 4.037 4.120 0.000 0.000 0.307 64 V C 1.265 177.313 176.094 -0.077 0.000 1.105 64 V CA 0.674 62.970 62.300 -0.006 0.000 1.223 64 V CB 1.227 33.086 31.823 0.059 0.000 0.930 64 V HN 0.217 nan 8.190 nan 0.000 0.499 65 E N 3.150 123.159 120.200 -0.320 0.000 3.012 65 E HA 0.479 4.829 4.350 0.000 0.000 0.228 65 E C -0.215 176.271 176.600 -0.190 0.000 1.184 65 E CA -0.276 55.881 56.400 -0.405 0.000 1.407 65 E CB 0.665 29.847 29.700 -0.864 0.000 1.438 65 E HN 0.790 nan 8.360 nan 0.000 0.435 66 A N 2.440 125.261 122.820 0.002 0.000 2.299 66 A HA 0.695 5.016 4.320 0.000 0.000 0.332 66 A C -2.525 175.155 177.584 0.160 0.000 1.131 66 A CA -1.585 50.484 52.037 0.054 0.000 0.844 66 A CB 0.837 19.868 19.000 0.051 0.000 1.251 66 A HN 0.244 nan 8.150 nan 0.000 0.486 67 P HA 0.019 nan 4.420 nan 0.000 0.271 67 P C 0.339 177.737 177.300 0.163 0.000 1.218 67 P CA 0.006 63.189 63.100 0.139 0.000 0.780 67 P CB 0.674 32.418 31.700 0.073 0.000 0.901 68 Q N 1.854 121.773 119.800 0.199 0.000 2.096 68 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 68 Q C 1.741 177.733 176.000 -0.012 0.000 0.993 68 Q CA 1.467 57.325 55.803 0.091 0.000 0.862 68 Q CB -0.812 27.998 28.738 0.119 0.000 0.915 68 Q HN 0.500 nan 8.270 nan 0.000 0.416 69 E N 1.150 121.357 120.200 0.012 0.000 2.055 69 E HA -0.261 4.089 4.350 0.000 0.000 0.209 69 E C 2.216 178.795 176.600 -0.035 0.000 1.036 69 E CA 2.726 59.120 56.400 -0.010 0.000 0.849 69 E CB -0.202 29.500 29.700 0.003 0.000 0.767 69 E HN 0.439 nan 8.360 nan 0.000 0.461 70 V N 0.482 120.380 119.914 -0.026 0.000 2.295 70 V HA -0.245 3.875 4.120 0.000 0.000 0.246 70 V C 2.759 178.800 176.094 -0.090 0.000 1.049 70 V CA 2.070 64.343 62.300 -0.045 0.000 1.024 70 V CB -1.301 30.509 31.823 -0.020 0.000 0.648 70 V HN 0.482 nan 8.190 nan 0.000 0.447 71 I N 0.139 120.642 120.570 -0.112 0.000 2.454 71 I HA -0.169 4.001 4.170 0.000 0.000 0.254 71 I C 2.078 178.071 176.117 -0.205 0.000 1.156 71 I CA 2.420 63.602 61.300 -0.196 0.000 1.433 71 I CB -0.752 37.022 38.000 -0.377 0.000 1.082 71 I HN 0.406 nan 8.210 nan 0.000 0.432 72 D N 1.395 121.698 120.400 -0.162 0.000 2.084 72 D HA -0.222 4.418 4.640 0.000 0.000 0.196 72 D C 2.151 178.383 176.300 -0.114 0.000 0.985 72 D CA 1.695 55.621 54.000 -0.124 0.000 0.826 72 D CB 0.015 40.766 40.800 -0.082 0.000 0.978 72 D HN 0.442 nan 8.370 nan 0.000 0.456 73 E N 0.210 120.347 120.200 -0.106 0.000 2.114 73 E HA -0.237 4.113 4.350 0.000 0.000 0.199 73 E C 2.269 178.764 176.600 -0.174 0.000 1.008 73 E CA 0.711 57.048 56.400 -0.105 0.000 0.810 73 E CB -0.519 29.127 29.700 -0.090 0.000 0.739 73 E HN 0.363 nan 8.360 nan 0.000 0.456 74 L N 1.621 122.694 121.223 -0.250 0.000 2.027 74 L HA -0.113 4.227 4.340 0.000 0.000 0.206 74 L C 2.087 178.658 176.870 -0.499 0.000 1.074 74 L CA 1.772 56.324 54.840 -0.480 0.000 0.745 74 L CB -0.467 41.299 42.059 -0.488 0.000 0.898 74 L HN -0.021 nan 8.230 nan 0.000 0.433 75 E N -0.899 119.178 120.200 -0.206 0.000 2.187 75 E HA -0.280 4.070 4.350 0.000 0.000 0.199 75 E C 1.908 178.503 176.600 -0.007 0.000 1.004 75 E CA 1.900 58.292 56.400 -0.015 0.000 0.813 75 E CB -0.232 29.446 29.700 -0.037 0.000 0.736 75 E HN 0.793 nan 8.360 nan 0.000 0.468 76 T N -2.143 112.365 114.554 -0.076 0.000 2.976 76 T HA -0.087 4.264 4.350 0.000 0.000 0.257 76 T C 2.155 176.857 174.700 0.003 0.000 1.051 76 T CA 1.202 63.298 62.100 -0.007 0.000 1.141 76 T CB -0.581 68.323 68.868 0.059 0.000 0.881 76 T HN 0.196 nan 8.240 nan 0.000 0.461 77 T N 0.170 114.637 114.554 -0.143 0.000 2.778 77 T HA -0.097 4.253 4.350 0.000 0.000 0.269 77 T C 1.616 176.242 174.700 -0.124 0.000 1.050 77 T CA 1.066 63.075 62.100 -0.152 0.000 1.137 77 T CB -1.194 67.469 68.868 -0.341 0.000 0.860 77 T HN 0.480 nan 8.240 nan 0.000 0.468 78 F N 1.457 121.369 119.950 -0.064 0.000 2.234 78 F HA 0.105 4.632 4.527 0.000 0.000 0.299 78 F C 2.865 178.627 175.800 -0.064 0.000 1.087 78 F CA 0.169 58.128 58.000 -0.069 0.000 1.340 78 F CB -0.119 38.814 39.000 -0.111 0.000 1.031 78 F HN -0.047 nan 8.300 nan 0.000 0.500 79 R N -0.238 120.283 120.500 0.036 0.000 2.235 79 R HA -0.058 4.282 4.340 0.000 0.000 0.213 79 R C 0.295 176.357 176.300 -0.397 0.000 1.059 79 R CA 0.788 56.759 56.100 -0.214 0.000 0.997 79 R CB -0.741 29.334 30.300 -0.376 0.000 0.884 79 R HN 0.254 nan 8.270 nan 0.000 0.462 80 F N 0.327 120.298 119.950 0.035 0.000 2.928 80 F HA 0.303 4.830 4.527 0.000 0.000 0.337 80 F C 0.349 176.166 175.800 0.029 0.000 1.259 80 F CA -0.814 57.197 58.000 0.019 0.000 1.267 80 F CB 0.170 39.166 39.000 -0.006 0.000 0.986 80 F HN -0.190 nan 8.300 nan 0.000 0.507 81 N N 0.892 119.693 118.700 0.168 0.000 2.707 81 N HA 0.059 4.799 4.740 0.000 0.000 0.249 81 N C 0.319 175.903 175.510 0.123 0.000 1.299 81 N CA 0.019 53.160 53.050 0.151 0.000 0.769 81 N CB 0.476 39.072 38.487 0.181 0.000 1.236 81 N HN 0.061 nan 8.380 nan 0.000 0.524 82 D N 1.304 121.759 120.400 0.091 0.000 2.276 82 D HA -0.200 4.440 4.640 0.000 0.000 0.200 82 D C 1.695 178.032 176.300 0.061 0.000 1.004 82 D CA 1.349 55.385 54.000 0.060 0.000 0.898 82 D CB 0.101 40.920 40.800 0.031 0.000 0.906 82 D HN 0.634 nan 8.370 nan 0.000 0.457 83 A N 0.342 123.207 122.820 0.075 0.000 1.933 83 A HA -0.073 4.248 4.320 0.000 0.000 0.218 83 A C 1.404 179.080 177.584 0.153 0.000 1.175 83 A CA 0.682 52.772 52.037 0.089 0.000 0.628 83 A CB -0.170 18.885 19.000 0.092 0.000 0.814 83 A HN 0.198 nan 8.150 nan 0.000 0.444 84 V N 0.746 120.769 119.914 0.181 0.000 2.439 84 V HA 0.432 4.552 4.120 0.000 0.000 0.282 84 V C 0.482 176.651 176.094 0.126 0.000 1.039 84 V CA -0.695 61.725 62.300 0.200 0.000 0.913 84 V CB 0.821 32.829 31.823 0.309 0.000 0.983 84 V HN 0.411 nan 8.190 nan 0.000 0.460 85 I N 5.143 125.761 120.570 0.080 0.000 6.837 85 I HA 0.387 4.557 4.170 0.000 0.000 0.213 85 I C 1.188 177.314 176.117 0.015 0.000 0.831 85 I CA -0.720 60.607 61.300 0.044 0.000 1.820 85 I CB -0.207 37.802 38.000 0.015 0.000 1.326 85 I HN 0.471 nan 8.210 nan 0.000 0.474 86 R N 1.307 121.806 120.500 -0.001 0.000 2.784 86 R HA 0.167 4.508 4.340 0.000 0.000 0.266 86 R C -0.530 175.742 176.300 -0.047 0.000 1.044 86 R CA 0.457 56.554 56.100 -0.006 0.000 1.151 86 R CB 0.686 30.997 30.300 0.020 0.000 1.037 86 R HN 0.531 nan 8.270 nan 0.000 0.478 87 S N 1.368 117.027 115.700 -0.068 0.000 2.541 87 S HA 0.580 5.051 4.470 0.000 0.000 0.271 87 S C -1.328 173.214 174.600 -0.095 0.000 1.133 87 S CA -0.791 57.319 58.200 -0.151 0.000 0.876 87 S CB 1.385 64.417 63.200 -0.280 0.000 1.105 87 S HN 0.551 nan 8.310 nan 0.000 0.470 88 M N 3.954 123.495 119.600 -0.099 0.000 2.667 88 M HA 0.883 5.363 4.480 0.000 0.000 0.286 88 M C -1.918 174.366 176.300 -0.027 0.000 1.270 88 M CA -0.552 54.719 55.300 -0.048 0.000 0.826 88 M CB 2.135 34.710 32.600 -0.041 0.000 1.743 88 M HN 0.722 nan 8.290 nan 0.000 0.460 89 V N 3.106 123.027 119.914 0.012 0.000 2.850 89 V HA 0.454 4.575 4.120 0.000 0.000 0.276 89 V C -1.856 174.297 176.094 0.098 0.000 1.467 89 V CA -0.388 61.947 62.300 0.058 0.000 0.926 89 V CB 1.808 33.650 31.823 0.031 0.000 1.131 89 V HN 1.042 nan 8.190 nan 0.000 0.453 90 M N 5.430 125.114 119.600 0.139 0.000 2.734 90 M HA 0.758 5.239 4.480 0.000 0.000 0.264 90 M C 0.380 176.820 176.300 0.233 0.000 1.080 90 M CA -0.240 55.145 55.300 0.140 0.000 0.981 90 M CB 1.134 33.782 32.600 0.081 0.000 1.514 90 M HN 0.820 nan 8.290 nan 0.000 0.569 91 R N -1.692 118.878 120.500 0.115 0.000 2.936 91 R HA 0.658 4.998 4.340 0.000 0.000 0.218 91 R C 0.511 176.758 176.300 -0.088 0.000 1.528 91 R CA -0.669 55.429 56.100 -0.002 0.000 1.005 91 R CB -0.689 29.599 30.300 -0.020 0.000 2.099 91 R HN 0.495 nan 8.270 nan 0.000 0.527 92 T N 0.502 114.939 114.554 -0.196 0.000 2.456 92 T HA -0.073 4.277 4.350 0.000 0.000 0.235 92 T C 0.017 174.596 174.700 -0.200 0.000 1.299 92 T CA 1.559 63.496 62.100 -0.271 0.000 1.429 92 T CB -0.566 68.012 68.868 -0.484 0.000 0.916 92 T HN 0.668 nan 8.240 nan 0.000 0.387 93 K N 0.235 120.484 120.400 -0.251 0.000 3.209 93 K HA -0.175 4.145 4.320 0.000 0.000 0.289 93 K C -0.494 176.004 176.600 -0.169 0.000 1.191 93 K CA 0.704 56.848 56.287 -0.238 0.000 0.851 93 K CB -2.235 30.193 32.500 -0.121 0.000 1.242 93 K HN 0.835 nan 8.250 nan 0.000 0.480 94 H N -2.339 116.598 119.070 -0.222 0.000 4.244 94 H HA -0.039 4.517 4.556 0.000 0.000 0.306 94 H C 0.151 175.529 175.328 0.082 0.000 0.739 94 H CA -0.245 55.737 56.048 -0.110 0.000 0.869 94 H CB -0.453 29.286 29.762 -0.038 0.000 1.228 94 H HN 0.475 nan 8.280 nan 0.000 0.328 95 A N 3.896 127.007 122.820 0.485 0.000 2.567 95 A HA 0.350 4.670 4.320 0.000 0.000 0.240 95 A C 0.686 178.412 177.584 0.237 0.000 1.053 95 A CA 0.217 52.549 52.037 0.492 0.000 0.755 95 A CB 0.170 19.506 19.000 0.560 0.000 0.978 95 A HN 0.403 nan 8.150 nan 0.000 0.507 96 V N 2.188 122.224 119.914 0.203 0.000 2.837 96 V HA 0.714 4.834 4.120 0.000 0.000 0.310 96 V C 0.542 176.710 176.094 0.123 0.000 1.059 96 V CA -0.286 62.095 62.300 0.135 0.000 1.004 96 V CB 1.634 33.532 31.823 0.124 0.000 1.045 96 V HN 0.890 nan 8.190 nan 0.000 0.465 97 T N 3.036 117.640 114.554 0.083 0.000 3.999 97 T HA 0.413 4.764 4.350 0.000 0.000 0.222 97 T C -0.582 174.148 174.700 0.049 0.000 0.996 97 T CA -0.329 61.814 62.100 0.071 0.000 1.598 97 T CB -0.275 68.615 68.868 0.038 0.000 0.762 97 T HN 1.036 nan 8.240 nan 0.000 0.632 98 E N 0.481 120.713 120.200 0.054 0.000 1.872 98 E HA 0.515 4.866 4.350 0.000 0.000 0.238 98 E C 0.024 176.642 176.600 0.030 0.000 1.762 98 E CA -0.177 56.242 56.400 0.031 0.000 1.053 98 E CB 0.007 29.718 29.700 0.019 0.000 1.469 98 E HN 0.979 nan 8.360 nan 0.000 0.556 99 A N 0.373 123.197 122.820 0.006 0.000 5.920 99 A HA -0.014 4.306 4.320 0.000 0.000 0.295 99 A C 0.766 178.344 177.584 -0.009 0.000 1.933 99 A CA 3.358 55.393 52.037 -0.004 0.000 0.728 99 A CB -2.311 16.698 19.000 0.016 0.000 1.235 99 A HN 2.430 nan 8.150 nan 0.000 0.386 100 S N 0.000 115.706 115.700 0.009 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.229 58.200 0.049 0.000 1.107 100 S CB 0.000 63.316 63.200 0.193 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517