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 2hz5_1_B DATA FIRST_RESID 8 DATA SEQUENCE LKRLQSQKGV QGIIVVNTEG IPIKSTMDNP TTTQYASLMH SFILKARSTV DATA SEQUENCE RDIDPQNDLT FLRIRSKKNE IMVAPDXXYF LIVIQNPT 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.869 176.870 -0.002 0.000 1.165 8 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 8 L CB 0.000 42.062 42.059 0.004 0.000 0.961 9 K N 2.228 122.627 120.400 -0.002 0.000 2.057 9 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 9 K C 1.507 178.108 176.600 0.002 0.000 1.049 9 K CA 1.836 58.122 56.287 -0.001 0.000 0.931 9 K CB -0.002 32.497 32.500 -0.002 0.000 0.714 9 K HN 0.569 nan 8.250 nan 0.000 0.440 10 R N 0.485 120.987 120.500 0.004 0.000 2.081 10 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 10 R C 2.335 178.640 176.300 0.008 0.000 1.131 10 R CA 0.973 57.077 56.100 0.006 0.000 0.960 10 R CB -0.384 29.920 30.300 0.007 0.000 0.856 10 R HN 0.119 nan 8.270 nan 0.000 0.436 11 L N 1.268 122.497 121.223 0.011 0.000 2.109 11 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 11 L C 2.326 179.203 176.870 0.011 0.000 1.086 11 L CA 1.761 56.610 54.840 0.016 0.000 0.760 11 L CB -0.635 41.439 42.059 0.024 0.000 0.910 11 L HN 0.027 nan 8.230 nan 0.000 0.437 12 Q N -0.189 119.614 119.800 0.005 0.000 2.181 12 Q HA -0.179 4.161 4.340 -0.001 0.000 0.205 12 Q C 2.196 178.196 176.000 -0.000 0.000 0.980 12 Q CA 2.075 57.877 55.803 -0.001 0.000 0.862 12 Q CB -0.457 28.278 28.738 -0.005 0.000 0.905 12 Q HN 0.699 nan 8.270 nan 0.000 0.429 13 S N -0.836 114.865 115.700 0.002 0.000 2.527 13 S HA 0.034 4.503 4.470 -0.001 0.000 0.222 13 S C 0.513 175.115 174.600 0.004 0.000 0.985 13 S CA -0.342 57.860 58.200 0.002 0.000 0.921 13 S CB -0.084 63.117 63.200 0.002 0.000 0.772 13 S HN 0.296 nan 8.310 nan 0.000 0.529 14 Q N 2.244 122.048 119.800 0.006 0.000 2.361 14 Q HA 0.114 4.454 4.340 -0.001 0.000 0.276 14 Q C -0.059 175.945 176.000 0.008 0.000 1.022 14 Q CA 0.204 56.012 55.803 0.008 0.000 0.898 14 Q CB 0.467 29.213 28.738 0.013 0.000 1.246 14 Q HN 0.505 nan 8.270 nan 0.000 0.410 15 K N 0.282 120.686 120.400 0.008 0.000 2.530 15 K HA -0.028 4.292 4.320 -0.001 0.000 0.280 15 K C 0.873 177.479 176.600 0.009 0.000 1.004 15 K CA 1.167 57.458 56.287 0.008 0.000 1.071 15 K CB -0.161 32.344 32.500 0.008 0.000 0.876 15 K HN 0.818 nan 8.250 nan 0.000 0.487 16 G N 2.187 110.991 108.800 0.008 0.000 2.299 16 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.237 16 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.237 16 G C -0.022 174.881 174.900 0.005 0.000 1.027 16 G CA 0.053 45.158 45.100 0.009 0.000 0.619 16 G HN 0.574 nan 8.290 nan 0.000 0.513 17 V N 1.744 121.661 119.914 0.003 0.000 2.572 17 V HA 0.300 4.419 4.120 -0.001 0.000 0.291 17 V C 1.344 177.430 176.094 -0.014 0.000 1.039 17 V CA 1.197 63.495 62.300 -0.004 0.000 1.055 17 V CB 1.463 33.286 31.823 0.001 0.000 0.969 17 V HN 0.544 nan 8.190 nan 0.000 0.482 18 Q N 2.846 122.629 119.800 -0.030 0.000 2.396 18 Q HA 0.383 4.722 4.340 -0.001 0.000 0.220 18 Q C 0.817 176.785 176.000 -0.053 0.000 0.900 18 Q CA 0.622 56.403 55.803 -0.037 0.000 0.925 18 Q CB 1.215 29.927 28.738 -0.043 0.000 1.065 18 Q HN 0.956 nan 8.270 nan 0.000 0.535 19 G N 0.272 109.029 108.800 -0.071 0.000 2.489 19 G HA2 0.506 4.465 3.960 -0.001 0.000 0.291 19 G HA3 0.506 4.465 3.960 -0.001 0.000 0.291 19 G C -1.893 172.960 174.900 -0.079 0.000 1.487 19 G CA -0.792 44.262 45.100 -0.078 0.000 0.795 19 G HN 0.033 nan 8.290 nan 0.000 0.513 20 I N 0.509 121.046 120.570 -0.055 0.000 2.533 20 I HA 0.529 4.699 4.170 -0.001 0.000 0.290 20 I C -0.655 175.445 176.117 -0.028 0.000 1.056 20 I CA -0.776 60.505 61.300 -0.033 0.000 1.057 20 I CB 2.325 40.319 38.000 -0.010 0.000 1.240 20 I HN 0.292 nan 8.210 nan 0.000 0.423 21 I N 6.073 126.636 120.570 -0.011 0.000 2.498 21 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 21 I C -0.753 175.386 176.117 0.035 0.000 1.032 21 I CA -1.017 60.289 61.300 0.009 0.000 1.073 21 I CB 2.265 40.281 38.000 0.027 0.000 1.251 21 I HN 0.121 nan 8.210 nan 0.000 0.426 22 V N 6.359 126.273 119.914 0.000 0.000 2.370 22 V HA 0.418 4.538 4.120 -0.001 0.000 0.283 22 V C 0.067 176.166 176.094 0.008 0.000 1.023 22 V CA -0.685 61.604 62.300 -0.017 0.000 0.857 22 V CB 1.628 33.330 31.823 -0.201 0.000 0.985 22 V HN 0.538 nan 8.190 nan 0.000 0.443 23 V N 2.478 122.451 119.914 0.098 0.000 2.667 23 V HA 0.733 4.852 4.120 -0.001 0.000 0.308 23 V C -0.027 176.093 176.094 0.044 0.000 1.048 23 V CA -0.891 61.463 62.300 0.091 0.000 0.928 23 V CB 1.774 33.710 31.823 0.189 0.000 1.004 23 V HN 0.882 nan 8.190 nan 0.000 0.444 24 N N 1.897 120.587 118.700 -0.018 0.000 2.322 24 N HA 0.174 4.914 4.740 -0.001 0.000 0.270 24 N C 1.178 176.609 175.510 -0.133 0.000 1.286 24 N CA 0.279 53.294 53.050 -0.058 0.000 0.948 24 N CB -0.237 38.223 38.487 -0.046 0.000 1.164 24 N HN 0.875 nan 8.380 nan 0.000 0.551 25 T N -3.654 110.812 114.554 -0.147 0.000 2.929 25 T HA -0.098 4.252 4.350 -0.001 0.000 0.271 25 T C 0.579 175.327 174.700 0.079 0.000 1.085 25 T CA 1.310 63.344 62.100 -0.109 0.000 1.125 25 T CB -0.352 68.468 68.868 -0.081 0.000 0.874 25 T HN 0.571 nan 8.240 nan 0.000 0.494 26 E N 0.761 120.931 120.200 -0.049 0.000 2.463 26 E HA 0.428 4.777 4.350 -0.001 0.000 0.193 26 E C 1.487 177.727 176.600 -0.600 0.000 1.041 26 E CA 0.401 56.708 56.400 -0.155 0.000 0.879 26 E CB -0.083 29.567 29.700 -0.083 0.000 0.997 26 E HN 0.576 nan 8.360 nan 0.000 0.478 27 G N 0.793 109.230 108.800 -0.606 0.000 2.157 27 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 27 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 27 G C 0.156 174.949 174.900 -0.180 0.000 0.979 27 G CA -0.052 44.702 45.100 -0.576 0.000 0.650 27 G HN 0.273 nan 8.290 nan 0.000 0.529 28 I N 2.902 123.394 120.570 -0.129 0.000 2.416 28 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 28 I C -1.652 174.451 176.117 -0.024 0.000 1.051 28 I CA -2.304 58.960 61.300 -0.059 0.000 1.375 28 I CB 1.124 39.091 38.000 -0.055 0.000 1.407 28 I HN -0.111 nan 8.210 nan 0.000 0.516 29 P HA 0.060 nan 4.420 nan 0.000 0.271 29 P C 0.503 177.791 177.300 -0.020 0.000 1.233 29 P CA 0.181 63.283 63.100 0.004 0.000 0.764 29 P CB 0.573 32.284 31.700 0.019 0.000 0.825 30 I N 0.181 120.727 120.570 -0.040 0.000 3.941 30 I HA 0.394 4.564 4.170 -0.001 0.000 0.321 30 I C 0.315 176.392 176.117 -0.067 0.000 1.284 30 I CA 0.159 61.424 61.300 -0.058 0.000 1.226 30 I CB 0.120 38.071 38.000 -0.081 0.000 1.045 30 I HN 0.095 nan 8.210 nan 0.000 0.420 31 K N 0.726 121.087 120.400 -0.065 0.000 2.557 31 K HA 0.615 4.935 4.320 -0.001 0.000 0.261 31 K C -1.421 175.155 176.600 -0.040 0.000 0.932 31 K CA -0.344 55.907 56.287 -0.060 0.000 0.829 31 K CB 2.201 34.646 32.500 -0.091 0.000 1.358 31 K HN 0.085 nan 8.250 nan 0.000 0.430 32 S N 0.924 116.607 115.700 -0.028 0.000 2.533 32 S HA 0.387 4.856 4.470 -0.001 0.000 0.271 32 S C -0.201 174.387 174.600 -0.019 0.000 1.143 32 S CA -0.099 58.090 58.200 -0.019 0.000 0.891 32 S CB 1.163 64.359 63.200 -0.006 0.000 1.105 32 S HN 0.769 nan 8.310 nan 0.000 0.468 33 T N 1.523 116.065 114.554 -0.020 0.000 3.122 33 T HA 0.414 4.764 4.350 -0.001 0.000 0.250 33 T C 0.571 175.261 174.700 -0.016 0.000 1.067 33 T CA -0.041 62.048 62.100 -0.018 0.000 0.966 33 T CB -0.420 68.437 68.868 -0.019 0.000 1.002 33 T HN 0.518 nan 8.240 nan 0.000 0.542 34 M N 2.301 121.893 119.600 -0.015 0.000 2.705 34 M HA 0.461 4.940 4.480 -0.001 0.000 0.311 34 M C -0.356 175.947 176.300 0.004 0.000 1.214 34 M CA -1.145 54.150 55.300 -0.009 0.000 0.920 34 M CB 1.242 33.831 32.600 -0.018 0.000 1.687 34 M HN 0.133 nan 8.290 nan 0.000 0.481 35 D N 0.214 120.621 120.400 0.012 0.000 2.390 35 D HA -0.066 4.573 4.640 -0.001 0.000 0.236 35 D C 0.504 176.820 176.300 0.026 0.000 1.189 35 D CA -0.084 53.926 54.000 0.017 0.000 0.887 35 D CB 0.512 41.325 40.800 0.020 0.000 1.198 35 D HN 0.569 nan 8.370 nan 0.000 0.444 36 N N 1.417 120.130 118.700 0.022 0.000 2.084 36 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 36 N C -0.971 174.561 175.510 0.036 0.000 1.030 36 N CA 1.192 54.257 53.050 0.025 0.000 0.849 36 N CB -0.954 37.543 38.487 0.017 0.000 1.012 36 N HN 0.386 nan 8.380 nan 0.000 0.423 37 P HA -0.058 nan 4.420 nan 0.000 0.216 37 P C 1.239 178.579 177.300 0.066 0.000 1.153 37 P CA 1.652 64.776 63.100 0.039 0.000 0.858 37 P CB -0.207 31.512 31.700 0.031 0.000 0.789 38 T N -1.427 113.179 114.554 0.087 0.000 2.812 38 T HA -0.097 4.253 4.350 -0.001 0.000 0.264 38 T C 1.750 176.581 174.700 0.218 0.000 1.042 38 T CA 1.810 64.008 62.100 0.163 0.000 1.140 38 T CB -1.303 67.649 68.868 0.141 0.000 0.870 38 T HN 0.167 nan 8.240 nan 0.000 0.445 39 T N 2.187 116.815 114.554 0.124 0.000 2.665 39 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 39 T C 2.255 177.034 174.700 0.132 0.000 1.035 39 T CA 1.824 63.991 62.100 0.112 0.000 1.151 39 T CB -0.756 68.146 68.868 0.057 0.000 0.862 39 T HN 0.427 nan 8.240 nan 0.000 0.438 40 T N 1.760 116.370 114.554 0.093 0.000 2.821 40 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 40 T C 2.001 176.737 174.700 0.060 0.000 1.046 40 T CA 1.112 63.253 62.100 0.068 0.000 1.139 40 T CB -0.326 68.566 68.868 0.039 0.000 0.871 40 T HN 0.435 nan 8.240 nan 0.000 0.454 41 Q N -0.528 119.308 119.800 0.059 0.000 2.173 41 Q HA -0.199 4.140 4.340 -0.001 0.000 0.208 41 Q C 1.560 177.477 176.000 -0.138 0.000 0.989 41 Q CA 1.761 57.533 55.803 -0.052 0.000 0.872 41 Q CB -0.107 28.585 28.738 -0.076 0.000 0.909 41 Q HN 0.673 nan 8.270 nan 0.000 0.420 42 Y N -1.592 118.723 120.300 0.024 0.000 2.464 42 Y HA 0.217 4.767 4.550 -0.000 0.000 0.288 42 Y C 2.191 178.126 175.900 0.058 0.000 1.133 42 Y CA 0.389 58.509 58.100 0.034 0.000 1.223 42 Y CB -0.298 38.181 38.460 0.032 0.000 1.187 42 Y HN 0.168 nan 8.280 nan 0.000 0.539 43 A N 0.483 123.432 122.820 0.215 0.000 1.859 43 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 43 A C 2.341 180.024 177.584 0.164 0.000 1.198 43 A CA 2.816 54.956 52.037 0.172 0.000 0.629 43 A CB -1.259 17.811 19.000 0.116 0.000 0.830 43 A HN 0.471 nan 8.150 nan 0.000 0.446 44 S N 0.191 115.961 115.700 0.116 0.000 2.355 44 S HA -0.089 4.380 4.470 -0.001 0.000 0.222 44 S C 1.875 176.564 174.600 0.148 0.000 1.031 44 S CA 1.503 59.775 58.200 0.120 0.000 0.993 44 S CB -0.753 62.489 63.200 0.070 0.000 0.859 44 S HN 0.411 nan 8.310 nan 0.000 0.453 45 L N 0.289 121.570 121.223 0.096 0.000 2.083 45 L HA -0.031 4.308 4.340 -0.001 0.000 0.209 45 L C 2.824 179.770 176.870 0.127 0.000 1.083 45 L CA 0.961 55.844 54.840 0.073 0.000 0.752 45 L CB -0.512 41.541 42.059 -0.010 0.000 0.899 45 L HN 0.281 nan 8.230 nan 0.000 0.433 46 M N -1.090 118.611 119.600 0.167 0.000 2.175 46 M HA -0.195 4.284 4.480 -0.001 0.000 0.264 46 M C 2.264 178.684 176.300 0.201 0.000 1.063 46 M CA 1.602 57.032 55.300 0.217 0.000 1.119 46 M CB -1.195 31.544 32.600 0.231 0.000 1.377 46 M HN 0.279 nan 8.290 nan 0.000 0.415 47 H N 0.717 119.863 119.070 0.126 0.000 2.290 47 H HA -0.133 4.422 4.556 -0.001 0.000 0.298 47 H C 2.184 177.555 175.328 0.071 0.000 1.087 47 H CA 2.952 59.072 56.048 0.121 0.000 1.291 47 H CB -0.042 29.813 29.762 0.156 0.000 1.369 47 H HN 0.404 nan 8.280 nan 0.000 0.492 48 S N -0.505 115.212 115.700 0.028 0.000 2.382 48 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 48 S C 2.197 176.779 174.600 -0.030 0.000 1.027 48 S CA 1.152 59.329 58.200 -0.038 0.000 0.991 48 S CB -0.956 62.279 63.200 0.057 0.000 0.823 48 S HN 0.474 nan 8.310 nan 0.000 0.469 49 F N 2.476 122.363 119.950 -0.106 0.000 2.146 49 F HA 0.141 4.667 4.527 -0.001 0.000 0.298 49 F C 1.838 177.529 175.800 -0.181 0.000 1.096 49 F CA 0.762 58.694 58.000 -0.113 0.000 1.275 49 F CB -0.552 38.399 39.000 -0.081 0.000 1.008 49 F HN 0.174 nan 8.300 nan 0.000 0.480 50 I N 0.077 120.371 120.570 -0.460 0.000 2.226 50 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 50 I C 2.419 178.171 176.117 -0.609 0.000 1.100 50 I CA 1.204 62.084 61.300 -0.700 0.000 1.374 50 I CB -0.599 36.911 38.000 -0.816 0.000 1.057 50 I HN 0.169 nan 8.210 nan 0.000 0.413 51 L N 0.443 121.385 121.223 -0.469 0.000 2.042 51 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 51 L C 2.619 179.342 176.870 -0.244 0.000 1.076 51 L CA 1.342 56.000 54.840 -0.304 0.000 0.749 51 L CB -0.619 41.286 42.059 -0.257 0.000 0.893 51 L HN 0.193 nan 8.230 nan 0.000 0.432 52 K N 0.582 120.831 120.400 -0.252 0.000 2.057 52 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 52 K C 2.035 178.484 176.600 -0.250 0.000 1.049 52 K CA 1.537 57.708 56.287 -0.192 0.000 0.931 52 K CB -0.367 32.068 32.500 -0.108 0.000 0.714 52 K HN 0.221 nan 8.250 nan 0.000 0.440 53 A N 0.838 123.396 122.820 -0.438 0.000 1.883 53 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 53 A C 2.286 179.717 177.584 -0.254 0.000 1.186 53 A CA 1.935 53.730 52.037 -0.403 0.000 0.624 53 A CB -0.665 17.973 19.000 -0.604 0.000 0.822 53 A HN 0.405 nan 8.150 nan 0.000 0.444 54 R N 0.119 120.464 120.500 -0.259 0.000 2.073 54 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 54 R C 2.567 178.804 176.300 -0.104 0.000 1.134 54 R CA 2.165 58.170 56.100 -0.157 0.000 0.952 54 R CB -0.313 29.906 30.300 -0.134 0.000 0.850 54 R HN 0.676 nan 8.270 nan 0.000 0.433 55 S N -0.986 114.651 115.700 -0.105 0.000 2.402 55 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 55 S C 1.855 176.420 174.600 -0.059 0.000 1.021 55 S CA 1.497 59.657 58.200 -0.067 0.000 0.974 55 S CB -0.313 62.852 63.200 -0.058 0.000 0.800 55 S HN 0.331 nan 8.310 nan 0.000 0.484 56 T N 2.433 116.942 114.554 -0.076 0.000 2.708 56 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 56 T C 1.901 176.573 174.700 -0.048 0.000 1.037 56 T CA 1.424 63.490 62.100 -0.057 0.000 1.146 56 T CB -0.682 68.147 68.868 -0.065 0.000 0.865 56 T HN 0.277 nan 8.240 nan 0.000 0.435 57 V N 1.721 121.600 119.914 -0.058 0.000 2.324 57 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 57 V C 2.748 178.824 176.094 -0.029 0.000 1.060 57 V CA 1.634 63.909 62.300 -0.041 0.000 1.042 57 V CB -0.498 31.297 31.823 -0.046 0.000 0.650 57 V HN 0.353 nan 8.190 nan 0.000 0.450 58 R N -0.287 120.194 120.500 -0.031 0.000 2.115 58 R HA -0.085 4.255 4.340 -0.001 0.000 0.226 58 R C 1.937 178.226 176.300 -0.018 0.000 1.100 58 R CA 1.179 57.266 56.100 -0.021 0.000 0.980 58 R CB -0.658 29.630 30.300 -0.020 0.000 0.875 58 R HN 0.545 nan 8.270 nan 0.000 0.445 59 D N 0.621 121.009 120.400 -0.021 0.000 2.183 59 D HA -0.047 4.592 4.640 -0.001 0.000 0.203 59 D C 1.958 178.250 176.300 -0.013 0.000 0.969 59 D CA 0.775 54.766 54.000 -0.016 0.000 0.842 59 D CB 0.015 40.805 40.800 -0.017 0.000 0.957 59 D HN 0.209 nan 8.370 nan 0.000 0.484 60 I N -0.043 120.519 120.570 -0.014 0.000 2.286 60 I HA -0.132 4.038 4.170 -0.001 0.000 0.245 60 I C 0.459 176.571 176.117 -0.009 0.000 1.104 60 I CA 0.798 62.092 61.300 -0.011 0.000 1.397 60 I CB 0.286 38.279 38.000 -0.011 0.000 1.072 60 I HN -0.157 nan 8.210 nan 0.000 0.417 61 D N -0.531 119.864 120.400 -0.010 0.000 2.375 61 D HA 0.184 4.824 4.640 -0.001 0.000 0.241 61 D C -2.112 174.183 176.300 -0.008 0.000 1.361 61 D CA -1.917 52.078 54.000 -0.007 0.000 0.995 61 D CB 1.562 42.358 40.800 -0.006 0.000 1.312 61 D HN -0.226 nan 8.370 nan 0.000 0.576 62 P HA -0.142 nan 4.420 nan 0.000 0.218 62 P C 0.882 178.178 177.300 -0.005 0.000 1.146 62 P CA 1.109 64.205 63.100 -0.007 0.000 0.813 62 P CB 0.356 32.053 31.700 -0.005 0.000 0.778 63 Q N -2.086 117.711 119.800 -0.005 0.000 2.319 63 Q HA 0.111 4.451 4.340 -0.001 0.000 0.202 63 Q C 0.496 176.494 176.000 -0.004 0.000 0.896 63 Q CA 0.167 55.968 55.803 -0.004 0.000 0.942 63 Q CB -0.376 28.360 28.738 -0.003 0.000 1.083 63 Q HN 0.288 nan 8.270 nan 0.000 0.510 64 N N 1.214 119.911 118.700 -0.005 0.000 2.476 64 N HA 0.174 4.914 4.740 -0.001 0.000 0.276 64 N C -1.109 174.397 175.510 -0.006 0.000 1.204 64 N CA -0.071 52.977 53.050 -0.005 0.000 0.974 64 N CB 0.988 39.471 38.487 -0.006 0.000 1.204 64 N HN -0.166 nan 8.380 nan 0.000 0.543 65 D N 1.028 121.425 120.400 -0.004 0.000 2.990 65 D HA 0.136 4.776 4.640 -0.001 0.000 0.227 65 D C -0.705 175.593 176.300 -0.003 0.000 1.249 65 D CA -0.502 53.495 54.000 -0.004 0.000 0.891 65 D CB 2.231 43.032 40.800 0.002 0.000 1.647 65 D HN 0.361 nan 8.370 nan 0.000 0.530 66 L N 2.269 123.482 121.223 -0.016 0.000 2.540 66 L HA 0.071 4.411 4.340 -0.001 0.000 0.276 66 L C 1.337 178.214 176.870 0.012 0.000 1.212 66 L CA 1.207 56.035 54.840 -0.021 0.000 0.893 66 L CB 0.480 42.496 42.059 -0.072 0.000 1.138 66 L HN 0.586 nan 8.230 nan 0.000 0.491 67 T N 1.505 116.087 114.554 0.047 0.000 2.954 67 T HA 0.308 4.658 4.350 -0.001 0.000 0.252 67 T C -0.025 174.794 174.700 0.198 0.000 0.983 67 T CA -0.127 62.029 62.100 0.093 0.000 0.941 67 T CB -0.062 68.855 68.868 0.083 0.000 1.141 67 T HN 0.364 nan 8.240 nan 0.000 0.500 68 F N 0.301 120.239 119.950 -0.021 0.000 2.672 68 F HA 0.652 5.180 4.527 0.001 0.000 0.311 68 F C -2.521 173.266 175.800 -0.021 0.000 1.113 68 F CA -1.388 56.605 58.000 -0.011 0.000 0.996 68 F CB 1.480 40.482 39.000 0.002 0.000 1.286 68 F HN 0.010 nan 8.300 nan 0.000 0.441 69 L N 5.560 126.331 121.223 -0.753 0.000 2.410 69 L HA 0.626 4.965 4.340 -0.001 0.000 0.270 69 L C -1.066 175.410 176.870 -0.657 0.000 0.983 69 L CA -0.797 53.754 54.840 -0.482 0.000 0.822 69 L CB 2.284 44.154 42.059 -0.315 0.000 1.285 69 L HN 0.695 nan 8.230 nan 0.000 0.409 70 R N 3.816 124.161 120.500 -0.258 0.000 2.476 70 R HA 0.627 4.967 4.340 -0.001 0.000 0.305 70 R C -1.598 174.701 176.300 -0.002 0.000 0.965 70 R CA -0.619 55.415 56.100 -0.110 0.000 0.867 70 R CB 1.366 31.708 30.300 0.069 0.000 1.176 70 R HN 0.496 nan 8.270 nan 0.000 0.447 71 I N 4.259 124.834 120.570 0.008 0.000 2.354 71 I HA 0.399 4.569 4.170 -0.001 0.000 0.286 71 I C 0.149 176.268 176.117 0.003 0.000 1.007 71 I CA -0.378 60.931 61.300 0.014 0.000 1.167 71 I CB 1.448 39.440 38.000 -0.013 0.000 1.320 71 I HN 0.364 nan 8.210 nan 0.000 0.458 72 R N 4.855 125.359 120.500 0.007 0.000 2.407 72 R HA 0.772 5.111 4.340 -0.001 0.000 0.303 72 R C -0.414 175.883 176.300 -0.005 0.000 0.981 72 R CA -0.202 55.904 56.100 0.009 0.000 0.905 72 R CB 1.307 31.619 30.300 0.020 0.000 1.099 72 R HN 0.828 nan 8.270 nan 0.000 0.459 73 S N 2.217 117.915 115.700 -0.002 0.000 2.740 73 S HA 0.343 4.812 4.470 -0.001 0.000 0.300 73 S C 0.431 175.031 174.600 -0.001 0.000 1.147 73 S CA -1.040 57.154 58.200 -0.010 0.000 0.871 73 S CB 1.745 64.935 63.200 -0.017 0.000 1.173 73 S HN 0.571 nan 8.310 nan 0.000 0.510 74 K N 0.881 121.279 120.400 -0.004 0.000 2.103 74 K HA -0.037 4.283 4.320 -0.001 0.000 0.207 74 K C 1.515 178.118 176.600 0.005 0.000 1.048 74 K CA 1.435 57.722 56.287 -0.000 0.000 0.930 74 K CB -0.324 32.174 32.500 -0.004 0.000 0.716 74 K HN 0.580 nan 8.250 nan 0.000 0.444 75 K N 0.111 120.516 120.400 0.008 0.000 2.284 75 K HA -0.023 4.297 4.320 -0.001 0.000 0.198 75 K C 0.720 177.334 176.600 0.023 0.000 1.048 75 K CA 0.478 56.774 56.287 0.015 0.000 0.987 75 K CB 0.194 32.704 32.500 0.017 0.000 0.800 75 K HN 0.233 nan 8.250 nan 0.000 0.486 76 N N -0.176 118.539 118.700 0.026 0.000 3.449 76 N HA 0.121 4.861 4.740 -0.001 0.000 0.312 76 N C -1.776 173.750 175.510 0.027 0.000 1.582 76 N CA -0.917 52.152 53.050 0.031 0.000 0.850 76 N CB 1.158 39.675 38.487 0.050 0.000 1.822 76 N HN -0.084 nan 8.380 nan 0.000 0.577 77 E N -0.412 119.805 120.200 0.028 0.000 2.321 77 E HA 0.577 4.926 4.350 -0.001 0.000 0.278 77 E C -1.555 175.057 176.600 0.021 0.000 0.902 77 E CA -0.623 55.792 56.400 0.026 0.000 0.758 77 E CB 1.816 31.534 29.700 0.030 0.000 1.213 77 E HN 0.559 nan 8.360 nan 0.000 0.426 78 I N 4.374 124.955 120.570 0.018 0.000 2.436 78 I HA 0.390 4.560 4.170 -0.001 0.000 0.289 78 I C -0.258 175.843 176.117 -0.027 0.000 1.010 78 I CA -0.674 60.631 61.300 0.008 0.000 1.098 78 I CB 1.702 39.730 38.000 0.047 0.000 1.266 78 I HN 0.426 nan 8.210 nan 0.000 0.434 79 M N 5.863 125.435 119.600 -0.048 0.000 2.508 79 M HA 0.659 5.138 4.480 -0.001 0.000 0.327 79 M C -1.064 175.131 176.300 -0.174 0.000 1.160 79 M CA -0.942 54.254 55.300 -0.173 0.000 0.980 79 M CB 2.617 35.213 32.600 -0.006 0.000 1.693 79 M HN 0.216 nan 8.290 nan 0.000 0.452 80 V N 1.618 121.314 119.914 -0.364 0.000 2.623 80 V HA 0.783 4.902 4.120 -0.001 0.000 0.304 80 V C -0.853 175.123 176.094 -0.195 0.000 1.054 80 V CA -0.807 61.379 62.300 -0.191 0.000 0.882 80 V CB 1.815 33.530 31.823 -0.181 0.000 1.002 80 V HN 0.944 nan 8.190 nan 0.000 0.424 81 A N 6.359 129.213 122.820 0.057 0.000 2.335 81 A HA 0.945 5.265 4.320 -0.001 0.000 0.304 81 A C -2.944 174.756 177.584 0.194 0.000 1.118 81 A CA -1.810 50.328 52.037 0.169 0.000 0.757 81 A CB 1.500 20.667 19.000 0.278 0.000 1.188 81 A HN 0.595 nan 8.150 nan 0.000 0.460 82 P HA 0.399 nan 4.420 nan 0.000 0.269 82 P C -0.669 176.632 177.300 0.002 0.000 1.209 82 P CA 0.299 63.540 63.100 0.235 0.000 0.776 82 P CB 0.842 32.654 31.700 0.186 0.000 0.876 87 F N 2.190 122.339 119.950 0.332 0.000 2.482 87 F HA 0.635 5.161 4.527 -0.001 0.000 0.331 87 F C -0.604 175.369 175.800 0.289 0.000 1.115 87 F CA -1.184 56.950 58.000 0.223 0.000 0.955 87 F CB 1.881 40.960 39.000 0.133 0.000 1.136 87 F HN 0.567 nan 8.300 nan 0.000 0.452 88 L N 4.902 126.386 121.223 0.434 0.000 2.265 88 L HA 0.600 4.939 4.340 -0.001 0.000 0.288 88 L C -0.837 176.144 176.870 0.185 0.000 1.058 88 L CA -0.053 54.956 54.840 0.282 0.000 0.809 88 L CB 0.242 42.464 42.059 0.271 0.000 1.179 88 L HN 0.488 nan 8.230 nan 0.000 0.429 89 I N 5.878 126.526 120.570 0.131 0.000 2.378 89 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 89 I C -0.851 175.279 176.117 0.023 0.000 0.992 89 I CA -0.786 60.557 61.300 0.072 0.000 1.154 89 I CB 1.787 39.835 38.000 0.079 0.000 1.315 89 I HN 0.239 nan 8.210 nan 0.000 0.448 90 V N 7.443 127.362 119.914 0.008 0.000 2.409 90 V HA 0.474 4.593 4.120 -0.001 0.000 0.291 90 V C -0.100 175.965 176.094 -0.049 0.000 1.020 90 V CA -0.482 61.812 62.300 -0.010 0.000 0.848 90 V CB 1.864 33.710 31.823 0.038 0.000 0.990 90 V HN 0.476 nan 8.190 nan 0.000 0.430 91 I N 5.634 126.140 120.570 -0.107 0.000 2.377 91 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 91 I C -0.015 176.058 176.117 -0.073 0.000 0.987 91 I CA -0.067 61.149 61.300 -0.140 0.000 1.185 91 I CB 1.568 39.362 38.000 -0.344 0.000 1.341 91 I HN 0.833 nan 8.210 nan 0.000 0.455 92 Q N 3.960 123.740 119.800 -0.033 0.000 2.534 92 Q HA 0.481 4.820 4.340 -0.001 0.000 0.290 92 Q C -1.497 174.507 176.000 0.006 0.000 0.991 92 Q CA -1.169 54.629 55.803 -0.008 0.000 0.783 92 Q CB 1.101 29.845 28.738 0.009 0.000 1.470 92 Q HN 0.384 nan 8.270 nan 0.000 0.406 93 N N 1.358 120.064 118.700 0.010 0.000 2.374 93 N HA 0.187 4.926 4.740 -0.001 0.000 0.241 93 N C -2.401 173.120 175.510 0.019 0.000 1.262 93 N CA -0.905 52.154 53.050 0.014 0.000 0.880 93 N CB -0.234 38.260 38.487 0.013 0.000 1.105 93 N HN 0.416 nan 8.380 nan 0.000 0.438 94 P HA 0.031 nan 4.420 nan 0.000 0.268 94 P C 0.042 177.355 177.300 0.021 0.000 1.204 94 P CA 0.049 63.161 63.100 0.021 0.000 0.768 94 P CB 0.310 32.020 31.700 0.017 0.000 0.842 95 T N 0.000 114.570 114.554 0.026 0.000 3.816 95 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 95 T CA 0.000 62.115 62.100 0.026 0.000 1.349 95 T CB 0.000 68.888 68.868 0.034 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658