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 3ofd_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 Y N 0.673 121.003 120.300 0.050 0.000 2.321 2 Y HA 0.533 5.083 4.550 -0.000 0.000 0.353 2 Y C 1.120 177.071 175.900 0.086 0.000 1.276 2 Y CA 0.438 58.577 58.100 0.064 0.000 1.545 2 Y CB 0.710 39.202 38.460 0.054 0.000 1.377 2 Y HN 0.564 nan 8.280 nan 0.000 0.650 3 A N 0.299 123.313 122.820 0.324 0.000 3.192 3 A HA 0.389 4.709 4.320 -0.000 0.000 0.225 3 A C -0.954 176.828 177.584 0.331 0.000 1.208 3 A CA -0.303 51.895 52.037 0.268 0.000 1.176 3 A CB -0.928 18.204 19.000 0.220 0.000 1.318 3 A HN 0.733 nan 8.150 nan 0.000 0.804 4 V N 0.076 120.118 119.914 0.215 0.000 2.694 4 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 4 V C -0.086 176.147 176.094 0.231 0.000 1.054 4 V CA 0.814 63.186 62.300 0.120 0.000 1.161 4 V CB -0.389 31.427 31.823 -0.011 0.000 0.916 4 V HN 1.297 nan 8.190 nan 0.000 0.490 5 F N 1.321 121.302 119.950 0.052 0.000 2.950 5 F HA 0.822 5.349 4.527 -0.000 0.000 0.327 5 F C -0.671 175.158 175.800 0.049 0.000 1.197 5 F CA -1.407 56.625 58.000 0.054 0.000 0.954 5 F CB 1.565 40.495 39.000 -0.117 0.000 1.442 5 F HN 0.613 nan 8.300 nan 0.000 0.509 6 Q N 1.336 121.296 119.800 0.267 0.000 2.312 6 Q HA 0.679 5.019 4.340 -0.000 0.000 0.263 6 Q C -0.685 175.403 176.000 0.147 0.000 0.995 6 Q CA -0.044 55.844 55.803 0.142 0.000 0.853 6 Q CB 2.079 30.989 28.738 0.287 0.000 1.300 6 Q HN 0.970 nan 8.270 nan 0.000 0.448 7 S N 1.797 117.544 115.700 0.078 0.000 4.341 7 S HA 0.656 5.126 4.470 -0.000 0.000 0.223 7 S C 1.192 175.878 174.600 0.143 0.000 1.085 7 S CA -0.206 58.075 58.200 0.134 0.000 1.732 7 S CB -0.336 62.935 63.200 0.118 0.000 0.999 7 S HN 0.709 nan 8.310 nan 0.000 0.742 8 G N 1.023 109.911 108.800 0.146 0.000 2.900 8 G HA2 0.193 4.153 3.960 -0.000 0.000 0.212 8 G HA3 0.193 4.153 3.960 -0.000 0.000 0.212 8 G C 0.959 175.924 174.900 0.109 0.000 1.359 8 G CA 0.993 46.173 45.100 0.133 0.000 0.800 8 G HN 1.499 nan 8.290 nan 0.000 0.680 9 G N -1.159 107.698 108.800 0.094 0.000 4.110 9 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 9 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 9 G C -0.096 174.822 174.900 0.030 0.000 1.020 9 G CA -0.068 45.070 45.100 0.062 0.000 0.808 9 G HN 0.561 nan 8.290 nan 0.000 0.474 10 K N -0.519 119.896 120.400 0.025 0.000 2.466 10 K HA 0.632 4.952 4.320 -0.000 0.000 0.277 10 K C -0.510 176.009 176.600 -0.135 0.000 1.039 10 K CA -0.749 55.498 56.287 -0.068 0.000 0.904 10 K CB 0.990 33.422 32.500 -0.112 0.000 1.506 10 K HN 0.078 nan 8.250 nan 0.000 0.441 11 Q N 0.058 119.675 119.800 -0.304 0.000 2.252 11 Q HA 0.566 4.906 4.340 -0.000 0.000 0.256 11 Q C -1.097 174.461 176.000 -0.737 0.000 1.020 11 Q CA -0.979 54.577 55.803 -0.411 0.000 0.913 11 Q CB 1.689 30.255 28.738 -0.287 0.000 1.286 11 Q HN 0.502 nan 8.270 nan 0.000 0.480 12 H N -0.095 118.572 119.070 -0.672 0.000 3.149 12 H HA 0.183 4.739 4.556 -0.000 0.000 0.334 12 H C -1.283 173.889 175.328 -0.260 0.000 1.000 12 H CA -0.566 55.192 56.048 -0.483 0.000 1.415 12 H CB 1.245 30.683 29.762 -0.541 0.000 1.819 12 H HN 0.199 nan 8.280 nan 0.000 0.486 13 R N 3.558 124.050 120.500 -0.013 0.000 2.272 13 R HA 0.330 4.670 4.340 -0.000 0.000 0.334 13 R C -1.201 175.216 176.300 0.194 0.000 1.117 13 R CA -0.208 55.945 56.100 0.089 0.000 0.966 13 R CB 0.056 30.378 30.300 0.036 0.000 1.049 13 R HN 0.401 nan 8.270 nan 0.000 0.477 14 V N 3.811 123.884 119.914 0.265 0.000 2.525 14 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 14 V C 0.024 176.237 176.094 0.199 0.000 1.034 14 V CA -0.418 62.027 62.300 0.242 0.000 0.863 14 V CB 2.077 34.078 31.823 0.297 0.000 0.999 14 V HN 0.895 nan 8.190 nan 0.000 0.423 15 S N 4.580 120.360 115.700 0.133 0.000 2.625 15 S HA 0.364 4.834 4.470 -0.000 0.000 0.258 15 S C 0.078 174.716 174.600 0.063 0.000 1.256 15 S CA -0.002 58.241 58.200 0.072 0.000 0.983 15 S CB 0.567 63.781 63.200 0.022 0.000 1.032 15 S HN 0.954 nan 8.310 nan 0.000 0.572 16 E N -0.466 119.754 120.200 0.033 0.000 2.249 16 E HA 0.547 4.897 4.350 -0.000 0.000 0.280 16 E C 0.703 177.315 176.600 0.021 0.000 1.016 16 E CA -0.375 56.041 56.400 0.026 0.000 0.830 16 E CB 0.849 30.558 29.700 0.015 0.000 1.081 16 E HN 0.930 nan 8.360 nan 0.000 0.395 17 G N 2.894 111.707 108.800 0.020 0.000 2.284 17 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 17 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 17 G C 0.015 174.928 174.900 0.022 0.000 1.009 17 G CA 0.136 45.246 45.100 0.016 0.000 0.625 17 G HN 0.700 nan 8.290 nan 0.000 0.501 18 Q N 1.198 121.018 119.800 0.034 0.000 2.227 18 Q HA 0.721 5.061 4.340 -0.000 0.000 0.245 18 Q C -0.083 175.944 176.000 0.045 0.000 0.926 18 Q CA -0.216 55.612 55.803 0.041 0.000 0.895 18 Q CB 1.117 29.886 28.738 0.052 0.000 1.230 18 Q HN 0.171 nan 8.270 nan 0.000 0.450 19 T N 0.514 115.095 114.554 0.044 0.000 2.816 19 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 19 T C -0.315 174.421 174.700 0.062 0.000 0.993 19 T CA -0.631 61.494 62.100 0.041 0.000 0.994 19 T CB 1.041 69.930 68.868 0.035 0.000 1.025 19 T HN 0.446 nan 8.240 nan 0.000 0.529 20 V N 0.906 120.850 119.914 0.050 0.000 3.120 20 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 20 V C -0.662 175.453 176.094 0.036 0.000 1.238 20 V CA -1.257 61.076 62.300 0.055 0.000 1.008 20 V CB 2.473 34.323 31.823 0.046 0.000 1.064 20 V HN 0.931 nan 8.190 nan 0.000 0.434 21 R N 4.417 124.966 120.500 0.082 0.000 2.346 21 R HA 0.894 5.234 4.340 -0.000 0.000 0.311 21 R C -1.356 174.971 176.300 0.046 0.000 0.983 21 R CA -0.451 55.767 56.100 0.196 0.000 0.880 21 R CB 1.397 31.955 30.300 0.429 0.000 1.100 21 R HN 0.704 nan 8.270 nan 0.000 0.453 22 L N -1.073 120.193 121.223 0.072 0.000 2.469 22 L HA 0.575 4.915 4.340 -0.000 0.000 0.256 22 L C -0.746 176.210 176.870 0.142 0.000 1.006 22 L CA -1.516 53.365 54.840 0.068 0.000 0.832 22 L CB 2.084 44.142 42.059 -0.002 0.000 1.421 22 L HN 0.456 nan 8.230 nan 0.000 0.410 23 E N 1.391 121.689 120.200 0.164 0.000 2.437 23 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 23 E C -0.443 176.237 176.600 0.135 0.000 1.030 23 E CA -0.000 56.507 56.400 0.179 0.000 0.934 23 E CB 0.543 30.336 29.700 0.156 0.000 0.943 23 E HN 0.522 nan 8.360 nan 0.000 0.444 24 K N 2.470 122.968 120.400 0.164 0.000 2.513 24 K HA -0.128 4.192 4.320 -0.000 0.000 0.275 24 K C -0.377 176.274 176.600 0.085 0.000 1.025 24 K CA 0.191 56.556 56.287 0.130 0.000 1.125 24 K CB 0.260 32.846 32.500 0.144 0.000 0.843 24 K HN 0.241 nan 8.250 nan 0.000 0.486 25 L N 3.316 124.577 121.223 0.062 0.000 2.358 25 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 25 L C 0.291 177.252 176.870 0.153 0.000 1.032 25 L CA -0.114 54.778 54.840 0.086 0.000 0.805 25 L CB 1.492 43.572 42.059 0.035 0.000 1.253 25 L HN 0.689 nan 8.230 nan 0.000 0.452 26 D N 2.027 122.473 120.400 0.077 0.000 3.032 26 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 26 D C 0.514 176.837 176.300 0.039 0.000 1.196 26 D CA 0.246 54.272 54.000 0.042 0.000 0.927 26 D CB 0.489 41.294 40.800 0.008 0.000 1.129 26 D HN 0.177 nan 8.370 nan 0.000 0.458 27 I N -0.447 120.187 120.570 0.106 0.000 3.971 27 I HA 0.747 4.917 4.170 -0.000 0.000 0.253 27 I C -0.028 176.111 176.117 0.037 0.000 1.103 27 I CA -1.359 59.985 61.300 0.073 0.000 1.343 27 I CB 0.468 38.518 38.000 0.082 0.000 1.364 27 I HN -0.096 nan 8.210 nan 0.000 0.444 28 A N -0.451 122.405 122.820 0.060 0.000 2.577 28 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 28 A C 0.147 177.754 177.584 0.038 0.000 1.060 28 A CA 0.350 52.367 52.037 -0.033 0.000 0.697 28 A CB 0.844 19.806 19.000 -0.064 0.000 1.281 28 A HN 0.808 nan 8.150 nan 0.000 0.402 29 T N 0.884 115.456 114.554 0.031 0.000 13.229 29 T HA -0.314 4.036 4.350 -0.000 0.000 0.419 29 T C 1.149 175.884 174.700 0.058 0.000 1.441 29 T CA 2.979 65.109 62.100 0.049 0.000 2.359 29 T CB -1.267 67.608 68.868 0.012 0.000 2.807 29 T HN 2.418 nan 8.240 nan 0.000 0.623 30 G N 1.552 110.368 108.800 0.025 0.000 3.703 30 G HA2 0.572 4.532 3.960 -0.000 0.000 0.311 30 G HA3 0.572 4.532 3.960 -0.000 0.000 0.311 30 G C -0.524 174.372 174.900 -0.006 0.000 1.430 30 G CA 0.137 45.242 45.100 0.009 0.000 0.785 30 G HN 0.635 nan 8.290 nan 0.000 0.491 31 E N 0.590 120.785 120.200 -0.009 0.000 3.319 31 E HA 0.673 5.023 4.350 -0.000 0.000 0.355 31 E C -0.354 176.218 176.600 -0.046 0.000 0.486 31 E CA -0.381 56.004 56.400 -0.026 0.000 2.305 31 E CB 1.264 30.949 29.700 -0.026 0.000 2.119 31 E HN 0.168 nan 8.360 nan 0.000 0.464 32 T N 0.948 115.463 114.554 -0.065 0.000 2.879 32 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 32 T C -1.424 173.192 174.700 -0.139 0.000 0.993 32 T CA -0.656 61.388 62.100 -0.093 0.000 0.975 32 T CB 1.223 70.042 68.868 -0.081 0.000 0.981 32 T HN 0.328 nan 8.240 nan 0.000 0.439 33 V N 1.177 120.970 119.914 -0.203 0.000 2.623 33 V HA 0.751 4.871 4.120 -0.000 0.000 0.304 33 V C -0.883 174.911 176.094 -0.500 0.000 1.054 33 V CA -0.931 61.165 62.300 -0.341 0.000 0.882 33 V CB 1.920 33.516 31.823 -0.378 0.000 1.002 33 V HN 0.845 nan 8.190 nan 0.000 0.424 34 E N 4.113 124.003 120.200 -0.517 0.000 2.199 34 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 34 E C -1.645 174.600 176.600 -0.591 0.000 0.899 34 E CA -0.569 55.552 56.400 -0.465 0.000 0.772 34 E CB 2.530 32.089 29.700 -0.235 0.000 1.155 34 E HN 0.730 nan 8.360 nan 0.000 0.408 35 F N 1.516 121.357 119.950 -0.182 0.000 2.461 35 F HA 0.285 4.812 4.527 -0.000 0.000 0.321 35 F C 1.231 176.919 175.800 -0.186 0.000 1.203 35 F CA -0.485 57.394 58.000 -0.203 0.000 1.238 35 F CB 0.487 39.322 39.000 -0.274 0.000 1.528 35 F HN 0.650 nan 8.300 nan 0.000 0.554 36 A N 0.313 123.100 122.820 -0.056 0.000 2.194 36 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 36 A C 0.876 178.411 177.584 -0.082 0.000 1.162 36 A CA 0.956 52.960 52.037 -0.055 0.000 0.674 36 A CB -0.835 18.128 19.000 -0.060 0.000 0.789 36 A HN 0.576 nan 8.150 nan 0.000 0.470 37 E N -0.165 119.900 120.200 -0.226 0.000 2.014 37 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 37 E C -0.716 175.654 176.600 -0.384 0.000 0.997 37 E CA -0.546 55.503 56.400 -0.586 0.000 0.804 37 E CB 1.004 29.822 29.700 -1.471 0.000 1.090 37 E HN 0.112 nan 8.360 nan 0.000 0.401 38 V N 5.005 125.009 119.914 0.149 0.000 2.588 38 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 38 V C -0.383 175.987 176.094 0.460 0.000 1.042 38 V CA -0.993 61.515 62.300 0.346 0.000 0.877 38 V CB 1.344 33.292 31.823 0.209 0.000 0.996 38 V HN 0.819 nan 8.190 nan 0.000 0.425 39 L N 4.315 125.784 121.223 0.410 0.000 2.984 39 L HA 0.750 5.090 4.340 -0.000 0.000 0.246 39 L C -0.224 176.702 176.870 0.093 0.000 1.268 39 L CA 0.008 54.958 54.840 0.183 0.000 1.054 39 L CB 0.193 42.255 42.059 0.005 0.000 1.393 39 L HN 0.726 nan 8.230 nan 0.000 0.532 40 M N 1.446 121.119 119.600 0.122 0.000 2.502 40 M HA 0.295 4.775 4.480 -0.000 0.000 0.253 40 M C -2.457 173.920 176.300 0.128 0.000 0.885 40 M CA -0.220 55.131 55.300 0.085 0.000 0.843 40 M CB 1.385 33.998 32.600 0.021 0.000 1.879 40 M HN 0.080 nan 8.290 nan 0.000 0.582 41 I N 2.086 122.733 120.570 0.128 0.000 2.892 41 I HA 0.740 4.910 4.170 -0.000 0.000 0.306 41 I C 0.486 176.712 176.117 0.181 0.000 1.078 41 I CA -0.246 61.148 61.300 0.156 0.000 1.032 41 I CB 1.523 39.592 38.000 0.115 0.000 1.229 41 I HN 0.933 nan 8.210 nan 0.000 0.435 42 A N 3.921 126.856 122.820 0.192 0.000 2.453 42 A HA 0.228 4.548 4.320 -0.000 0.000 0.225 42 A C 1.110 178.742 177.584 0.080 0.000 2.127 42 A CA 1.079 53.222 52.037 0.177 0.000 0.864 42 A CB -0.575 18.477 19.000 0.087 0.000 1.440 42 A HN 0.954 nan 8.150 nan 0.000 0.566 43 N N -0.712 118.007 118.700 0.031 0.000 1.211 43 N HA -0.302 4.438 4.740 -0.000 0.000 0.135 43 N C 1.373 176.893 175.510 0.017 0.000 0.603 43 N CA 2.424 55.483 53.050 0.015 0.000 0.964 43 N CB -1.775 36.726 38.487 0.024 0.000 1.307 43 N HN 0.974 nan 8.380 nan 0.000 0.501 44 G N 0.382 109.196 108.800 0.023 0.000 2.408 44 G HA2 0.006 3.966 3.960 -0.000 0.000 0.213 44 G HA3 0.006 3.966 3.960 -0.000 0.000 0.213 44 G C 0.486 175.405 174.900 0.032 0.000 1.177 44 G CA 1.176 46.290 45.100 0.022 0.000 0.802 44 G HN 0.812 nan 8.290 nan 0.000 0.533 45 E N 0.215 120.439 120.200 0.040 0.000 2.314 45 E HA 0.192 4.542 4.350 -0.000 0.000 0.272 45 E C -1.254 175.381 176.600 0.060 0.000 0.884 45 E CA -0.616 55.811 56.400 0.046 0.000 0.753 45 E CB 2.007 31.727 29.700 0.034 0.000 1.213 45 E HN 0.202 nan 8.360 nan 0.000 0.432 46 E N 2.854 123.096 120.200 0.068 0.000 2.491 46 E HA 0.056 4.406 4.350 -0.000 0.000 0.250 46 E C -0.437 176.196 176.600 0.056 0.000 1.061 46 E CA -0.076 56.370 56.400 0.076 0.000 0.942 46 E CB 0.443 30.180 29.700 0.062 0.000 0.957 46 E HN 0.140 nan 8.360 nan 0.000 0.480 47 V N 6.894 126.846 119.914 0.064 0.000 2.157 47 V HA -0.022 4.098 4.120 -0.000 0.000 0.241 47 V C -0.097 176.026 176.094 0.048 0.000 1.349 47 V CA -0.159 62.174 62.300 0.054 0.000 1.319 47 V CB -0.813 31.047 31.823 0.061 0.000 1.421 47 V HN 0.547 nan 8.190 nan 0.000 0.501 48 K N 3.551 123.970 120.400 0.031 0.000 2.380 48 K HA 0.331 4.651 4.320 -0.000 0.000 0.267 48 K C -0.091 176.518 176.600 0.015 0.000 0.990 48 K CA -0.190 56.106 56.287 0.015 0.000 0.946 48 K CB 0.235 32.736 32.500 0.002 0.000 0.937 48 K HN 0.631 nan 8.250 nan 0.000 0.491 49 I N -1.490 119.080 120.570 0.001 0.000 2.310 49 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 49 I C 1.010 177.111 176.117 -0.026 0.000 1.073 49 I CA -0.476 60.822 61.300 -0.004 0.000 1.216 49 I CB 1.008 38.999 38.000 -0.016 0.000 1.415 49 I HN 0.665 nan 8.210 nan 0.000 0.480 50 G N 5.245 114.038 108.800 -0.011 0.000 2.499 50 G HA2 0.007 3.967 3.960 -0.000 0.000 0.221 50 G HA3 0.007 3.967 3.960 -0.000 0.000 0.221 50 G C 0.677 175.560 174.900 -0.028 0.000 1.109 50 G CA 1.242 46.332 45.100 -0.016 0.000 0.749 50 G HN 0.681 nan 8.290 nan 0.000 0.568 51 V N -4.834 115.062 119.914 -0.029 0.000 3.141 51 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 51 V C -2.883 173.148 176.094 -0.105 0.000 1.157 51 V CA -3.246 59.028 62.300 -0.044 0.000 1.041 51 V CB 1.661 33.482 31.823 -0.003 0.000 1.071 51 V HN -0.198 nan 8.190 nan 0.000 0.441 52 P HA 0.289 nan 4.420 nan 0.000 0.254 52 P C -1.065 176.011 177.300 -0.373 0.000 1.186 52 P CA 0.615 63.431 63.100 -0.473 0.000 0.868 52 P CB -0.920 30.590 31.700 -0.317 0.000 0.856 53 F N -0.425 119.548 119.950 0.037 0.000 2.114 53 F HA -0.206 4.321 4.527 -0.000 0.000 0.482 53 F C 0.668 176.492 175.800 0.041 0.000 1.246 53 F CA -0.374 57.655 58.000 0.049 0.000 1.550 53 F CB -1.514 37.525 39.000 0.064 0.000 2.476 53 F HN 0.129 nan 8.300 nan 0.000 0.725 54 V N 5.369 125.400 119.914 0.195 0.000 2.673 54 V HA 0.072 4.192 4.120 -0.000 0.000 0.303 54 V C 1.358 177.529 176.094 0.128 0.000 1.046 54 V CA 0.458 62.832 62.300 0.124 0.000 1.126 54 V CB 0.886 32.766 31.823 0.096 0.000 0.934 54 V HN 0.916 nan 8.190 nan 0.000 0.487 55 D N 5.059 125.515 120.400 0.094 0.000 2.177 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.189 55 D C 1.063 177.404 176.300 0.069 0.000 1.002 55 D CA 1.713 55.760 54.000 0.079 0.000 0.845 55 D CB -1.054 39.779 40.800 0.056 0.000 0.960 55 D HN 0.761 nan 8.370 nan 0.000 0.447 56 G N -1.040 107.794 108.800 0.058 0.000 2.631 56 G HA2 0.397 4.357 3.960 -0.000 0.000 0.271 56 G HA3 0.397 4.357 3.960 -0.000 0.000 0.271 56 G C 0.511 175.446 174.900 0.059 0.000 1.302 56 G CA 0.570 45.699 45.100 0.048 0.000 1.002 56 G HN 1.006 nan 8.290 nan 0.000 0.519 57 G N -2.656 106.172 108.800 0.048 0.000 3.399 57 G HA2 0.296 4.256 3.960 -0.000 0.000 0.685 57 G HA3 0.296 4.256 3.960 -0.000 0.000 0.685 57 G C -0.586 174.342 174.900 0.046 0.000 0.952 57 G CA 0.004 45.137 45.100 0.054 0.000 0.793 57 G HN 1.863 nan 8.290 nan 0.000 0.492 58 V N 4.960 124.892 119.914 0.030 0.000 2.577 58 V HA 0.766 4.886 4.120 -0.000 0.000 0.303 58 V C 0.308 176.410 176.094 0.013 0.000 1.042 58 V CA -1.289 61.019 62.300 0.013 0.000 0.872 58 V CB 1.486 33.301 31.823 -0.012 0.000 0.998 58 V HN 0.822 nan 8.190 nan 0.000 0.423 59 I N 6.510 127.094 120.570 0.023 0.000 2.342 59 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 59 I C 0.226 176.334 176.117 -0.015 0.000 1.010 59 I CA -0.364 60.946 61.300 0.016 0.000 1.308 59 I CB 1.083 39.084 38.000 0.001 0.000 1.400 59 I HN 0.566 nan 8.210 nan 0.000 0.488 60 K N 4.679 125.058 120.400 -0.035 0.000 2.123 60 K HA 0.863 5.183 4.320 -0.000 0.000 0.248 60 K C -0.695 175.864 176.600 -0.068 0.000 0.969 60 K CA -0.612 55.630 56.287 -0.075 0.000 0.882 60 K CB 2.009 34.474 32.500 -0.059 0.000 1.080 60 K HN 0.724 nan 8.250 nan 0.000 0.441 61 A N 1.186 123.944 122.820 -0.103 0.000 2.520 61 A HA 0.311 4.631 4.320 -0.000 0.000 0.298 61 A C -1.545 175.994 177.584 -0.075 0.000 1.051 61 A CA -0.630 51.361 52.037 -0.077 0.000 0.690 61 A CB 1.361 20.316 19.000 -0.075 0.000 1.281 61 A HN 0.778 nan 8.150 nan 0.000 0.402 62 E N 2.487 122.658 120.200 -0.048 0.000 2.063 62 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 62 E C -0.999 175.576 176.600 -0.041 0.000 0.919 62 E CA -0.487 55.888 56.400 -0.042 0.000 0.756 62 E CB 0.828 30.511 29.700 -0.028 0.000 1.120 62 E HN 0.470 nan 8.360 nan 0.000 0.414 63 V N 4.236 124.122 119.914 -0.047 0.000 2.529 63 V HA 0.058 4.178 4.120 -0.000 0.000 0.292 63 V C 0.254 176.327 176.094 -0.036 0.000 1.028 63 V CA -0.323 61.947 62.300 -0.049 0.000 1.074 63 V CB 1.061 32.863 31.823 -0.036 0.000 0.958 63 V HN 0.497 nan 8.190 nan 0.000 0.481 64 V N 4.216 124.095 119.914 -0.059 0.000 2.320 64 V HA 0.708 4.828 4.120 -0.000 0.000 0.257 64 V C 0.352 176.409 176.094 -0.062 0.000 0.996 64 V CA -0.128 62.144 62.300 -0.046 0.000 0.928 64 V CB 0.054 31.851 31.823 -0.044 0.000 1.169 64 V HN 1.455 nan 8.190 nan 0.000 0.475 65 A N 2.245 125.067 122.820 0.004 0.000 2.379 65 A HA -0.140 4.180 4.320 -0.000 0.000 0.665 65 A C -0.127 177.460 177.584 0.005 0.000 0.178 65 A CA 0.080 52.154 52.037 0.062 0.000 0.125 65 A CB -1.252 17.766 19.000 0.030 0.000 3.856 65 A HN 0.959 nan 8.150 nan 0.000 0.531 66 H N 0.659 119.700 119.070 -0.048 0.000 2.707 66 H HA 0.579 5.135 4.556 -0.000 0.000 0.359 66 H C 1.033 176.380 175.328 0.030 0.000 1.113 66 H CA 0.864 56.903 56.048 -0.015 0.000 1.422 66 H CB 1.008 30.855 29.762 0.142 0.000 1.443 66 H HN 1.368 nan 8.280 nan 0.000 0.591 67 G N 0.701 109.602 108.800 0.167 0.000 2.682 67 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 67 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 67 G C -1.246 173.841 174.900 0.312 0.000 1.425 67 G CA -1.091 44.152 45.100 0.238 0.000 0.807 67 G HN 0.495 nan 8.290 nan 0.000 0.482 68 R N -0.084 120.437 120.500 0.034 0.000 2.435 68 R HA 0.523 4.863 4.340 -0.000 0.000 0.308 68 R C 0.697 176.894 176.300 -0.172 0.000 0.975 68 R CA -0.372 55.608 56.100 -0.199 0.000 0.867 68 R CB 1.820 31.790 30.300 -0.550 0.000 1.171 68 R HN 0.771 nan 8.270 nan 0.000 0.470 69 G N 1.787 110.439 108.800 -0.247 0.000 2.583 69 G HA2 0.039 3.999 3.960 -0.000 0.000 0.275 69 G HA3 0.039 3.999 3.960 -0.000 0.000 0.275 69 G C -0.379 174.419 174.900 -0.170 0.000 1.342 69 G CA -0.528 44.422 45.100 -0.250 0.000 1.030 69 G HN 0.488 nan 8.290 nan 0.000 0.520 70 E N -0.512 119.608 120.200 -0.133 0.000 2.458 70 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 70 E C 0.354 176.908 176.600 -0.078 0.000 1.097 70 E CA 0.349 56.696 56.400 -0.089 0.000 0.973 70 E CB 0.320 29.980 29.700 -0.066 0.000 0.963 70 E HN 0.552 nan 8.360 nan 0.000 0.451 71 K N -0.153 120.213 120.400 -0.055 0.000 2.211 71 K HA 0.457 4.777 4.320 -0.000 0.000 0.275 71 K C -0.675 175.925 176.600 0.000 0.000 1.024 71 K CA -0.947 55.321 56.287 -0.031 0.000 0.887 71 K CB 0.992 33.471 32.500 -0.034 0.000 1.084 71 K HN 0.322 nan 8.250 nan 0.000 0.463 72 V N -0.088 119.848 119.914 0.038 0.000 2.427 72 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 72 V C -0.557 175.561 176.094 0.041 0.000 1.034 72 V CA -1.028 61.293 62.300 0.036 0.000 0.893 72 V CB 1.026 32.876 31.823 0.045 0.000 0.982 72 V HN 0.643 nan 8.190 nan 0.000 0.452 73 K N 4.790 125.200 120.400 0.017 0.000 2.297 73 K HA 0.621 4.941 4.320 -0.000 0.000 0.286 73 K C -0.533 176.071 176.600 0.007 0.000 1.053 73 K CA 0.048 56.344 56.287 0.014 0.000 0.940 73 K CB 0.670 33.171 32.500 0.001 0.000 1.019 73 K HN 0.781 nan 8.250 nan 0.000 0.475 74 I N 2.847 123.423 120.570 0.011 0.000 2.577 74 I HA 0.442 4.612 4.170 -0.000 0.000 0.305 74 I C -0.637 175.483 176.117 0.005 0.000 0.986 74 I CA -1.179 60.121 61.300 0.001 0.000 1.189 74 I CB 1.617 39.614 38.000 -0.006 0.000 1.355 74 I HN 0.202 nan 8.210 nan 0.000 0.476 75 V N 2.176 122.091 119.914 0.002 0.000 2.663 75 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 75 V C -0.770 175.329 176.094 0.009 0.000 1.085 75 V CA -0.998 61.304 62.300 0.005 0.000 0.916 75 V CB 0.967 32.782 31.823 -0.012 0.000 1.039 75 V HN 0.811 nan 8.190 nan 0.000 0.453 76 K N 3.944 124.345 120.400 0.002 0.000 2.231 76 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 76 K C -0.819 175.671 176.600 -0.184 0.000 1.108 76 K CA -0.364 55.901 56.287 -0.036 0.000 0.997 76 K CB 0.995 33.502 32.500 0.013 0.000 1.549 76 K HN 0.631 nan 8.250 nan 0.000 0.419 77 F N 2.595 122.375 119.950 -0.283 0.000 2.384 77 F HA 0.260 4.787 4.527 -0.000 0.000 0.338 77 F C 0.094 175.682 175.800 -0.354 0.000 1.103 77 F CA -0.731 57.051 58.000 -0.363 0.000 1.157 77 F CB 1.005 39.887 39.000 -0.196 0.000 1.167 77 F HN 0.451 nan 8.300 nan 0.000 0.529 78 R N 6.334 126.178 120.500 -1.093 0.000 2.473 78 R HA 0.310 4.650 4.340 -0.000 0.000 0.303 78 R C -0.987 174.859 176.300 -0.756 0.000 1.002 78 R CA -0.914 54.783 56.100 -0.672 0.000 0.884 78 R CB 0.875 30.997 30.300 -0.296 0.000 1.173 78 R HN 0.844 nan 8.270 nan 0.000 0.464 79 R N 2.929 123.118 120.500 -0.519 0.000 2.490 79 R HA 0.354 4.694 4.340 -0.000 0.000 0.278 79 R C 0.193 176.398 176.300 -0.158 0.000 1.069 79 R CA -0.268 55.618 56.100 -0.355 0.000 1.080 79 R CB 1.122 31.361 30.300 -0.101 0.000 1.030 79 R HN 0.865 nan 8.270 nan 0.000 0.491 80 R N 0.863 121.313 120.500 -0.083 0.000 1.611 80 R HA -0.154 4.186 4.340 -0.000 0.000 0.098 80 R C 0.299 176.604 176.300 0.007 0.000 0.923 80 R CA 1.922 58.012 56.100 -0.017 0.000 1.935 80 R CB -1.598 28.694 30.300 -0.014 0.000 0.491 80 R HN 0.658 nan 8.270 nan 0.000 0.702 81 K N 0.941 121.330 120.400 -0.019 0.000 2.630 81 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 81 K C -0.479 176.171 176.600 0.084 0.000 1.024 81 K CA 0.826 57.133 56.287 0.035 0.000 1.157 81 K CB -0.882 31.633 32.500 0.025 0.000 0.899 81 K HN 0.582 nan 8.250 nan 0.000 0.501 82 H N -0.883 118.173 119.070 -0.022 0.000 2.445 82 H HA -0.292 4.264 4.556 -0.000 0.000 0.322 82 H C -1.425 173.955 175.328 0.087 0.000 1.053 82 H CA 0.918 56.980 56.048 0.024 0.000 1.109 82 H CB -1.986 27.799 29.762 0.037 0.000 1.546 82 H HN 0.460 nan 8.280 nan 0.000 0.397 83 Y N 1.957 122.072 120.300 -0.309 0.000 2.386 83 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 83 Y C -0.861 174.905 175.900 -0.224 0.000 1.002 83 Y CA -0.815 57.105 58.100 -0.300 0.000 1.068 83 Y CB 0.973 39.290 38.460 -0.239 0.000 1.203 83 Y HN 0.589 nan 8.280 nan 0.000 0.443 84 R N 4.837 125.285 120.500 -0.086 0.000 2.799 84 R HA 0.727 5.067 4.340 -0.000 0.000 0.270 84 R C -2.205 174.126 176.300 0.050 0.000 1.010 84 R CA -1.272 54.793 56.100 -0.057 0.000 0.916 84 R CB 2.693 33.181 30.300 0.313 0.000 1.228 84 R HN 0.686 nan 8.270 nan 0.000 0.469 85 K N 1.353 121.775 120.400 0.036 0.000 2.572 85 K HA 0.220 4.540 4.320 -0.000 0.000 0.263 85 K C -1.800 174.834 176.600 0.056 0.000 0.932 85 K CA -0.529 55.818 56.287 0.099 0.000 0.838 85 K CB 2.370 34.985 32.500 0.191 0.000 1.366 85 K HN 0.720 nan 8.250 nan 0.000 0.425 86 Q N 1.670 121.503 119.800 0.055 0.000 2.397 86 Q HA 0.467 4.807 4.340 -0.000 0.000 0.275 86 Q C -1.320 174.705 176.000 0.041 0.000 1.090 86 Q CA -0.793 55.031 55.803 0.036 0.000 0.809 86 Q CB 2.776 31.528 28.738 0.023 0.000 1.362 86 Q HN 0.532 nan 8.270 nan 0.000 0.431 87 Q N -0.195 119.628 119.800 0.037 0.000 2.687 87 Q HA 0.851 5.191 4.340 -0.000 0.000 0.305 87 Q C -1.201 174.829 176.000 0.050 0.000 1.006 87 Q CA -0.927 54.904 55.803 0.046 0.000 0.763 87 Q CB 2.130 30.897 28.738 0.048 0.000 1.506 87 Q HN 0.794 nan 8.270 nan 0.000 0.459 88 G N -0.477 108.366 108.800 0.071 0.000 2.798 88 G HA2 0.632 4.592 3.960 -0.000 0.000 0.286 88 G HA3 0.632 4.592 3.960 -0.000 0.000 0.286 88 G C -2.061 172.940 174.900 0.167 0.000 1.389 88 G CA -0.314 44.838 45.100 0.086 0.000 0.894 88 G HN 0.716 nan 8.290 nan 0.000 0.488 89 H N -1.331 117.745 119.070 0.011 0.000 3.098 89 H HA 0.386 4.942 4.556 -0.000 0.000 0.293 89 H C 0.450 175.778 175.328 -0.001 0.000 1.231 89 H CA -0.483 55.577 56.048 0.020 0.000 1.592 89 H CB 1.225 31.002 29.762 0.025 0.000 2.251 89 H HN 0.436 nan 8.280 nan 0.000 0.415 90 R N 2.023 122.239 120.500 -0.473 0.000 2.051 90 R HA 0.229 4.569 4.340 -0.000 0.000 0.218 90 R C -0.446 175.565 176.300 -0.482 0.000 1.188 90 R CA 1.211 57.075 56.100 -0.394 0.000 0.992 90 R CB -0.022 30.080 30.300 -0.330 0.000 0.883 90 R HN 0.778 nan 8.270 nan 0.000 0.444 91 Q N -1.292 118.230 119.800 -0.464 0.000 2.979 91 Q HA -0.151 4.189 4.340 -0.000 0.000 0.108 91 Q C -1.725 174.293 176.000 0.031 0.000 1.574 91 Q CA 0.459 56.191 55.803 -0.119 0.000 0.387 91 Q CB -0.996 27.716 28.738 -0.043 0.000 0.612 91 Q HN 0.240 nan 8.270 nan 0.000 0.321 92 W N 5.384 126.714 121.300 0.050 0.000 2.116 92 W HA 0.799 5.459 4.660 -0.000 0.000 0.374 92 W C 0.565 177.264 176.519 0.300 0.000 1.445 92 W CA 0.388 57.831 57.345 0.163 0.000 1.582 92 W CB 0.584 30.132 29.460 0.147 0.000 1.263 92 W HN 0.682 nan 8.180 nan 0.000 0.683 93 F N -1.107 119.017 119.950 0.290 0.000 2.769 93 F HA 0.566 5.093 4.527 -0.000 0.000 0.313 93 F C -0.616 175.234 175.800 0.083 0.000 1.146 93 F CA -1.007 57.084 58.000 0.150 0.000 0.934 93 F CB 0.820 39.873 39.000 0.087 0.000 1.283 93 F HN 0.431 nan 8.300 nan 0.000 0.443 94 T N -0.973 113.306 114.554 -0.458 0.000 2.841 94 T HA 0.786 5.136 4.350 -0.000 0.000 0.276 94 T C -1.594 172.677 174.700 -0.715 0.000 1.003 94 T CA -0.501 61.165 62.100 -0.723 0.000 0.995 94 T CB 2.115 70.535 68.868 -0.746 0.000 1.260 94 T HN 0.690 nan 8.240 nan 0.000 0.581 95 D N -0.394 119.717 120.400 -0.483 0.000 2.857 95 D HA 0.573 5.213 4.640 -0.000 0.000 0.227 95 D C -0.929 175.282 176.300 -0.149 0.000 1.192 95 D CA -0.501 53.331 54.000 -0.280 0.000 0.857 95 D CB 2.186 42.835 40.800 -0.251 0.000 1.645 95 D HN 0.763 nan 8.370 nan 0.000 0.482 96 V N -0.805 119.065 119.914 -0.073 0.000 2.876 96 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 96 V C 0.398 176.485 176.094 -0.011 0.000 1.085 96 V CA -0.870 61.410 62.300 -0.033 0.000 0.945 96 V CB 2.285 34.115 31.823 0.013 0.000 1.017 96 V HN 0.580 nan 8.190 nan 0.000 0.428 97 K N 1.738 122.131 120.400 -0.011 0.000 2.367 97 K HA 0.393 4.713 4.320 -0.000 0.000 0.194 97 K C -0.167 176.437 176.600 0.005 0.000 1.027 97 K CA -0.161 56.126 56.287 -0.001 0.000 1.075 97 K CB -0.028 32.469 32.500 -0.006 0.000 0.845 97 K HN 0.733 nan 8.250 nan 0.000 0.529 98 I N 2.055 122.625 120.570 -0.000 0.000 7.907 98 I HA -0.275 3.895 4.170 -0.000 0.000 0.126 98 I C 1.133 177.249 176.117 -0.002 0.000 1.799 98 I CA 0.975 62.274 61.300 -0.001 0.000 2.135 98 I CB -1.376 36.635 38.000 0.018 0.000 3.645 98 I HN 0.369 nan 8.210 nan 0.000 0.198 99 T N 0.727 115.274 114.554 -0.013 0.000 2.942 99 T HA 0.421 4.771 4.350 -0.000 0.000 0.265 99 T C 0.901 175.596 174.700 -0.008 0.000 1.062 99 T CA 0.799 62.891 62.100 -0.012 0.000 1.139 99 T CB 0.283 69.138 68.868 -0.021 0.000 0.883 99 T HN 1.245 nan 8.240 nan 0.000 0.468 100 G N -0.006 108.789 108.800 -0.008 0.000 2.601 100 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 100 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 100 G C -1.832 173.071 174.900 0.004 0.000 1.456 100 G CA -1.080 44.018 45.100 -0.002 0.000 0.804 100 G HN 0.342 nan 8.290 nan 0.000 0.499 101 I N 2.307 122.885 120.570 0.013 0.000 2.537 101 I HA 0.233 4.403 4.170 -0.000 0.000 0.276 101 I C 0.750 176.882 176.117 0.024 0.000 1.063 101 I CA -0.705 60.610 61.300 0.026 0.000 1.144 101 I CB 1.610 39.635 38.000 0.043 0.000 1.252 101 I HN 0.545 nan 8.210 nan 0.000 0.480 102 S N 4.395 120.106 115.700 0.018 0.000 2.546 102 S HA 0.478 4.948 4.470 -0.000 0.000 0.290 102 S C 0.579 175.196 174.600 0.027 0.000 1.290 102 S CA -0.499 57.711 58.200 0.017 0.000 1.069 102 S CB 1.110 64.316 63.200 0.010 0.000 0.846 102 S HN 0.610 nan 8.310 nan 0.000 0.495 103 A N 0.000 122.835 122.820 0.025 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.055 52.037 0.030 0.000 0.836 103 A CB 0.000 19.015 19.000 0.024 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486