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 1cry_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDAASGEQVF KQCLVCHSIG PGAKNKVGPV LNGLFGRHSG TIEGFAYSDA DATA SEQUENCE NKNSGITWTE EVFREYIRDP KAKIPGTKMI FAGVKDEQKV SDLIAYIKQF DATA SEQUENCE NADGSKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.026 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 2 D N -0.450 119.970 120.400 0.033 0.000 2.278 2 D HA 0.579 5.217 4.640 -0.002 0.000 0.245 2 D C 0.224 176.555 176.300 0.052 0.000 1.052 2 D CA 0.215 54.235 54.000 0.034 0.000 0.834 2 D CB 1.751 42.565 40.800 0.023 0.000 1.194 2 D HN 0.641 nan 8.370 nan 0.000 0.481 3 A N 3.585 126.444 122.820 0.065 0.000 1.940 3 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 3 A C 2.160 179.794 177.584 0.084 0.000 1.176 3 A CA 1.864 53.970 52.037 0.114 0.000 0.631 3 A CB -1.062 18.004 19.000 0.110 0.000 0.814 3 A HN 0.756 nan 8.150 nan 0.000 0.446 4 A N -0.488 122.358 122.820 0.044 0.000 1.930 4 A HA -0.075 4.243 4.320 -0.002 0.000 0.217 4 A C 2.507 180.079 177.584 -0.020 0.000 1.175 4 A CA 2.229 54.275 52.037 0.014 0.000 0.627 4 A CB -0.812 18.198 19.000 0.016 0.000 0.815 4 A HN 0.772 nan 8.150 nan 0.000 0.443 5 S N -0.414 115.285 115.700 -0.002 0.000 2.357 5 S HA 0.051 4.520 4.470 -0.002 0.000 0.221 5 S C 2.102 176.692 174.600 -0.016 0.000 1.031 5 S CA 1.533 59.731 58.200 -0.003 0.000 0.982 5 S CB -0.851 62.359 63.200 0.016 0.000 0.853 5 S HN 0.636 nan 8.310 nan 0.000 0.458 6 G N 0.852 109.654 108.800 0.004 0.000 2.479 6 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 6 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 6 G C 1.306 176.107 174.900 -0.164 0.000 1.115 6 G CA 0.959 46.072 45.100 0.022 0.000 0.757 6 G HN 0.749 nan 8.290 nan 0.000 0.560 7 E N 0.021 119.980 120.200 -0.403 0.000 2.150 7 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 7 E C 2.375 178.786 176.600 -0.316 0.000 0.985 7 E CA 0.958 56.853 56.400 -0.842 0.000 0.814 7 E CB -0.078 29.238 29.700 -0.640 0.000 0.752 7 E HN 0.560 nan 8.360 nan 0.000 0.466 8 Q N 0.198 119.910 119.800 -0.147 0.000 1.993 8 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 8 Q C 2.397 178.400 176.000 0.005 0.000 0.984 8 Q CA 1.782 57.557 55.803 -0.047 0.000 0.837 8 Q CB -0.367 28.358 28.738 -0.022 0.000 0.902 8 Q HN 0.312 nan 8.270 nan 0.000 0.423 9 V N 0.077 120.012 119.914 0.035 0.000 2.688 9 V HA -0.219 3.900 4.120 -0.002 0.000 0.256 9 V C 1.617 177.806 176.094 0.158 0.000 1.084 9 V CA 1.545 63.903 62.300 0.097 0.000 1.103 9 V CB -0.448 31.443 31.823 0.113 0.000 0.688 9 V HN 0.426 nan 8.190 nan 0.000 0.480 10 F N 0.900 120.839 119.950 -0.017 0.000 2.558 10 F HA 0.118 4.643 4.527 -0.003 0.000 0.298 10 F C 2.145 177.952 175.800 0.013 0.000 1.119 10 F CA 1.196 59.214 58.000 0.030 0.000 1.451 10 F CB -0.234 38.826 39.000 0.099 0.000 1.091 10 F HN 0.134 nan 8.300 nan 0.000 0.563 11 K N 0.284 120.717 120.400 0.055 0.000 2.074 11 K HA -0.277 4.042 4.320 -0.002 0.000 0.209 11 K C 1.872 178.428 176.600 -0.073 0.000 1.048 11 K CA 2.039 58.321 56.287 -0.009 0.000 0.926 11 K CB -0.455 32.051 32.500 0.009 0.000 0.713 11 K HN 0.528 nan 8.250 nan 0.000 0.444 12 Q N -0.293 119.483 119.800 -0.040 0.000 2.515 12 Q HA -0.024 4.314 4.340 -0.002 0.000 0.212 12 Q C 1.460 177.371 176.000 -0.149 0.000 0.970 12 Q CA 0.782 56.571 55.803 -0.023 0.000 0.941 12 Q CB 0.005 28.804 28.738 0.102 0.000 0.998 12 Q HN 0.224 nan 8.270 nan 0.000 0.518 13 C N -0.731 118.358 119.300 -0.352 0.000 2.464 13 C HA 0.160 4.618 4.460 -0.002 0.000 0.348 13 C C 2.058 176.685 174.990 -0.604 0.000 1.367 13 C CA -0.314 58.339 59.018 -0.608 0.000 2.012 13 C CB -0.645 26.392 27.740 -1.171 0.000 2.434 13 C HN 0.592 nan 8.230 nan 0.000 0.536 14 L N 1.740 122.569 121.223 -0.658 0.000 2.189 14 L HA -0.128 4.210 4.340 -0.002 0.000 0.214 14 L C 2.289 179.046 176.870 -0.189 0.000 1.097 14 L CA 1.684 56.316 54.840 -0.346 0.000 0.764 14 L CB -0.437 41.545 42.059 -0.129 0.000 0.900 14 L HN 0.243 nan 8.230 nan 0.000 0.436 15 V N -1.586 118.223 119.914 -0.175 0.000 2.380 15 V HA -0.371 3.748 4.120 -0.002 0.000 0.251 15 V C 2.110 178.124 176.094 -0.133 0.000 1.063 15 V CA 2.025 64.255 62.300 -0.118 0.000 1.055 15 V CB -0.903 30.866 31.823 -0.090 0.000 0.657 15 V HN 0.702 nan 8.190 nan 0.000 0.455 16 C N -2.493 116.691 119.300 -0.194 0.000 3.403 16 C HA 0.361 4.820 4.460 -0.002 0.000 0.317 16 C C 0.797 175.572 174.990 -0.359 0.000 1.346 16 C CA -0.515 58.348 59.018 -0.260 0.000 1.743 16 C CB -0.576 26.960 27.740 -0.341 0.000 2.308 16 C HN 0.541 nan 8.230 nan 0.000 0.675 17 H N -0.105 118.836 119.070 -0.215 0.000 2.747 17 H HA 0.505 5.059 4.556 -0.003 0.000 0.371 17 H C -0.789 174.485 175.328 -0.089 0.000 1.161 17 H CA 0.097 56.041 56.048 -0.174 0.000 1.167 17 H CB 2.065 31.700 29.762 -0.212 0.000 1.732 17 H HN 0.042 nan 8.280 nan 0.000 0.544 18 S N 1.160 116.944 115.700 0.139 0.000 2.664 18 S HA 0.693 5.161 4.470 -0.002 0.000 0.304 18 S C -0.344 174.311 174.600 0.093 0.000 1.099 18 S CA -0.592 57.674 58.200 0.109 0.000 1.003 18 S CB 1.639 64.858 63.200 0.031 0.000 1.092 18 S HN 0.515 nan 8.310 nan 0.000 0.525 19 I N -0.309 120.229 120.570 -0.053 0.000 3.099 19 I HA 0.593 4.762 4.170 -0.002 0.000 0.308 19 I C -0.174 175.681 176.117 -0.435 0.000 1.405 19 I CA 0.321 61.396 61.300 -0.375 0.000 0.953 19 I CB 1.696 39.262 38.000 -0.723 0.000 1.324 19 I HN 0.903 nan 8.210 nan 0.000 0.495 20 G N 3.919 112.363 108.800 -0.593 0.000 2.615 20 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.218 20 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.218 20 G C -3.142 171.735 174.900 -0.039 0.000 1.339 20 G CA -0.351 44.619 45.100 -0.216 0.000 0.884 20 G HN 0.498 nan 8.290 nan 0.000 0.559 21 P HA 0.462 nan 4.420 nan 0.000 0.284 21 P C 0.843 178.150 177.300 0.011 0.000 1.258 21 P CA 1.364 64.480 63.100 0.027 0.000 0.824 21 P CB 0.997 32.724 31.700 0.044 0.000 1.038 22 G N 1.020 109.827 108.800 0.011 0.000 2.187 22 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.261 22 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.261 22 G C 0.448 175.350 174.900 0.004 0.000 1.000 22 G CA 0.180 45.286 45.100 0.009 0.000 0.718 22 G HN 0.873 nan 8.290 nan 0.000 0.519 23 A N 0.314 123.130 122.820 -0.005 0.000 2.438 23 A HA 0.557 4.876 4.320 -0.002 0.000 0.280 23 A C 0.772 178.357 177.584 0.000 0.000 1.160 23 A CA 0.673 52.703 52.037 -0.011 0.000 0.821 23 A CB 0.301 19.278 19.000 -0.038 0.000 1.101 23 A HN 0.851 nan 8.150 nan 0.000 0.515 24 K N 3.136 123.539 120.400 0.005 0.000 2.203 24 K HA 0.378 4.697 4.320 -0.002 0.000 0.251 24 K C -0.602 176.006 176.600 0.014 0.000 0.944 24 K CA -1.008 55.286 56.287 0.012 0.000 0.829 24 K CB 0.418 32.924 32.500 0.011 0.000 1.125 24 K HN 0.447 nan 8.250 nan 0.000 0.430 25 N N 1.399 120.116 118.700 0.028 0.000 2.273 25 N HA 0.065 4.804 4.740 -0.002 0.000 0.227 25 N C -0.077 175.453 175.510 0.033 0.000 1.292 25 N CA 0.291 53.369 53.050 0.047 0.000 0.875 25 N CB 0.331 38.884 38.487 0.110 0.000 1.105 25 N HN 0.581 nan 8.380 nan 0.000 0.434 26 K N -0.654 119.768 120.400 0.038 0.000 1.694 26 K HA 0.289 4.608 4.320 -0.002 0.000 0.294 26 K C 1.165 177.787 176.600 0.036 0.000 0.847 26 K CA -0.702 55.587 56.287 0.004 0.000 0.439 26 K CB -0.125 32.346 32.500 -0.048 0.000 3.046 26 K HN 0.002 nan 8.250 nan 0.000 1.079 27 V N 1.030 120.926 119.914 -0.031 0.000 2.720 27 V HA -0.020 4.099 4.120 -0.002 0.000 0.256 27 V C 0.830 176.971 176.094 0.078 0.000 1.082 27 V CA 1.747 64.042 62.300 -0.009 0.000 1.101 27 V CB -0.237 31.548 31.823 -0.064 0.000 0.693 27 V HN 0.639 nan 8.190 nan 0.000 0.479 28 G N -0.439 108.279 108.800 -0.137 0.000 2.642 28 G HA2 0.598 4.556 3.960 -0.002 0.000 0.293 28 G HA3 0.598 4.556 3.960 -0.002 0.000 0.293 28 G C -3.212 171.334 174.900 -0.589 0.000 1.341 28 G CA -1.405 43.370 45.100 -0.541 0.000 0.916 28 G HN -0.038 nan 8.290 nan 0.000 0.474 29 P HA 0.157 nan 4.420 nan 0.000 0.271 29 P C 0.566 177.833 177.300 -0.054 0.000 1.216 29 P CA -0.043 62.743 63.100 -0.524 0.000 0.771 29 P CB 1.547 32.873 31.700 -0.623 0.000 0.864 30 V N 5.457 125.358 119.914 -0.023 0.000 2.788 30 V HA -0.082 4.036 4.120 -0.002 0.000 0.307 30 V C 1.082 177.161 176.094 -0.025 0.000 1.069 30 V CA 0.435 62.745 62.300 0.017 0.000 1.173 30 V CB -0.408 31.413 31.823 -0.003 0.000 0.925 30 V HN 0.367 nan 8.190 nan 0.000 0.492 31 L N 5.548 126.742 121.223 -0.049 0.000 2.737 31 L HA 0.307 4.645 4.340 -0.002 0.000 0.236 31 L C 0.432 177.176 176.870 -0.210 0.000 1.219 31 L CA -0.228 54.512 54.840 -0.167 0.000 1.021 31 L CB -0.710 41.259 42.059 -0.150 0.000 1.291 31 L HN 0.635 nan 8.230 nan 0.000 0.470 32 N N 1.466 120.079 118.700 -0.146 0.000 2.458 32 N HA 0.215 4.953 4.740 -0.002 0.000 0.270 32 N C 0.876 176.341 175.510 -0.076 0.000 1.102 32 N CA 0.517 53.505 53.050 -0.103 0.000 0.967 32 N CB 1.358 39.807 38.487 -0.063 0.000 1.078 32 N HN 0.308 nan 8.380 nan 0.000 0.471 33 G N 1.757 110.522 108.800 -0.059 0.000 2.367 33 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.295 33 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.295 33 G C 0.728 175.570 174.900 -0.098 0.000 1.019 33 G CA 0.192 45.269 45.100 -0.039 0.000 1.224 33 G HN 0.549 nan 8.290 nan 0.000 0.510 34 L N 0.505 121.590 121.223 -0.230 0.000 2.084 34 L HA 0.510 4.849 4.340 -0.002 0.000 0.202 34 L C 1.472 178.129 176.870 -0.355 0.000 1.074 34 L CA 0.815 55.405 54.840 -0.416 0.000 0.757 34 L CB -0.328 41.275 42.059 -0.761 0.000 0.918 34 L HN 0.260 nan 8.230 nan 0.000 0.444 35 F N 0.952 120.865 119.950 -0.062 0.000 2.541 35 F HA 0.443 4.968 4.527 -0.003 0.000 0.378 35 F C 1.596 177.402 175.800 0.009 0.000 1.068 35 F CA 0.732 58.723 58.000 -0.016 0.000 1.199 35 F CB 0.050 39.012 39.000 -0.062 0.000 1.091 35 F HN 0.319 nan 8.300 nan 0.000 0.555 36 G N 2.604 111.520 108.800 0.193 0.000 2.397 36 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.211 36 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.211 36 G C 0.535 175.461 174.900 0.044 0.000 1.077 36 G CA -0.235 44.925 45.100 0.100 0.000 0.649 36 G HN 0.840 nan 8.290 nan 0.000 0.511 37 R N 1.031 121.571 120.500 0.067 0.000 2.697 37 R HA 0.346 4.684 4.340 -0.002 0.000 0.265 37 R C -0.024 176.276 176.300 0.000 0.000 1.009 37 R CA 0.215 56.361 56.100 0.076 0.000 1.099 37 R CB 0.011 30.364 30.300 0.088 0.000 0.965 37 R HN 0.476 nan 8.270 nan 0.000 0.428 38 H N 1.170 120.255 119.070 0.024 0.000 2.722 38 H HA 0.064 4.619 4.556 -0.002 0.000 0.328 38 H C 0.187 175.473 175.328 -0.070 0.000 1.067 38 H CA 0.999 57.011 56.048 -0.061 0.000 1.447 38 H CB 1.152 30.872 29.762 -0.070 0.000 1.469 38 H HN 0.765 nan 8.280 nan 0.000 0.544 39 S N 2.818 118.378 115.700 -0.234 0.000 2.558 39 S HA 0.062 4.530 4.470 -0.002 0.000 0.287 39 S C 1.435 175.907 174.600 -0.213 0.000 1.321 39 S CA 0.307 58.387 58.200 -0.200 0.000 1.048 39 S CB -0.214 62.734 63.200 -0.421 0.000 0.844 39 S HN 1.105 nan 8.310 nan 0.000 0.512 40 G N 3.549 112.058 108.800 -0.485 0.000 2.337 40 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.290 40 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.290 40 G C 0.661 175.070 174.900 -0.817 0.000 1.003 40 G CA 0.912 45.146 45.100 -1.444 0.000 0.825 40 G HN 0.839 nan 8.290 nan 0.000 0.509 41 T N -0.332 114.059 114.554 -0.273 0.000 3.009 41 T HA 0.176 4.525 4.350 -0.002 0.000 0.258 41 T C 1.516 176.328 174.700 0.186 0.000 1.063 41 T CA 0.632 62.744 62.100 0.021 0.000 1.139 41 T CB 0.006 68.919 68.868 0.076 0.000 0.890 41 T HN 0.905 nan 8.240 nan 0.000 0.471 42 I N 2.898 123.648 120.570 0.300 0.000 2.752 42 I HA 0.149 4.317 4.170 -0.002 0.000 0.287 42 I C 0.324 176.653 176.117 0.353 0.000 1.188 42 I CA -0.544 60.923 61.300 0.279 0.000 1.427 42 I CB 0.516 38.641 38.000 0.209 0.000 1.365 42 I HN 0.084 nan 8.210 nan 0.000 0.585 43 E N 5.816 126.145 120.200 0.215 0.000 2.242 43 E HA 0.500 4.849 4.350 -0.002 0.000 0.275 43 E C 0.496 177.178 176.600 0.136 0.000 1.002 43 E CA -0.344 56.163 56.400 0.178 0.000 0.841 43 E CB 1.169 30.939 29.700 0.117 0.000 1.109 43 E HN 1.287 nan 8.360 nan 0.000 0.394 44 G N 2.053 110.918 108.800 0.107 0.000 2.131 44 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.223 44 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.223 44 G C -0.593 174.336 174.900 0.048 0.000 0.990 44 G CA 0.102 45.235 45.100 0.055 0.000 0.671 44 G HN 0.483 nan 8.290 nan 0.000 0.521 45 F N 1.248 121.144 119.950 -0.090 0.000 2.518 45 F HA 0.671 5.197 4.527 -0.002 0.000 0.323 45 F C 0.342 176.001 175.800 -0.236 0.000 1.129 45 F CA -0.481 57.359 58.000 -0.266 0.000 0.920 45 F CB 1.773 40.440 39.000 -0.555 0.000 1.160 45 F HN 0.358 nan 8.300 nan 0.000 0.440 46 A N 6.575 128.840 122.820 -0.925 0.000 3.056 46 A HA 0.283 4.602 4.320 -0.002 0.000 0.274 46 A C -0.873 176.473 177.584 -0.397 0.000 1.661 46 A CA -0.200 51.537 52.037 -0.500 0.000 1.363 46 A CB -1.413 17.330 19.000 -0.429 0.000 1.139 46 A HN 0.711 nan 8.150 nan 0.000 0.598 47 Y N 0.487 120.851 120.300 0.107 0.000 2.459 47 Y HA 0.152 4.700 4.550 -0.003 0.000 0.349 47 Y C 1.476 177.459 175.900 0.139 0.000 1.266 47 Y CA 0.988 59.274 58.100 0.310 0.000 1.483 47 Y CB 0.549 39.193 38.460 0.306 0.000 1.362 47 Y HN 0.465 nan 8.280 nan 0.000 0.628 48 S N 0.546 116.471 115.700 0.374 0.000 2.632 48 S HA 0.057 4.526 4.470 -0.002 0.000 0.271 48 S C 0.611 175.325 174.600 0.191 0.000 1.260 48 S CA -0.832 57.498 58.200 0.217 0.000 1.010 48 S CB 0.513 63.837 63.200 0.207 0.000 0.965 48 S HN 0.653 nan 8.310 nan 0.000 0.534 49 D N 2.316 122.789 120.400 0.123 0.000 2.097 49 D HA -0.073 4.565 4.640 -0.002 0.000 0.195 49 D C 2.122 178.472 176.300 0.083 0.000 0.989 49 D CA 1.550 55.604 54.000 0.089 0.000 0.827 49 D CB -0.747 40.090 40.800 0.062 0.000 0.966 49 D HN 0.573 nan 8.370 nan 0.000 0.456 50 A N 1.380 124.255 122.820 0.093 0.000 1.903 50 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 50 A C 2.025 179.666 177.584 0.094 0.000 1.191 50 A CA 2.086 54.177 52.037 0.090 0.000 0.638 50 A CB -0.826 18.238 19.000 0.107 0.000 0.823 50 A HN 0.292 nan 8.150 nan 0.000 0.451 51 N N 0.279 119.063 118.700 0.140 0.000 2.092 51 N HA -0.178 4.561 4.740 -0.002 0.000 0.189 51 N C 1.749 177.264 175.510 0.009 0.000 1.040 51 N CA 1.806 54.935 53.050 0.131 0.000 0.845 51 N CB -0.220 38.429 38.487 0.271 0.000 1.017 51 N HN 0.687 nan 8.380 nan 0.000 0.426 52 K N -0.643 119.762 120.400 0.009 0.000 2.439 52 K HA 0.078 4.396 4.320 -0.002 0.000 0.197 52 K C 0.659 177.234 176.600 -0.041 0.000 1.041 52 K CA 0.991 57.230 56.287 -0.080 0.000 0.970 52 K CB 0.100 32.565 32.500 -0.058 0.000 0.773 52 K HN 0.041 nan 8.250 nan 0.000 0.479 53 N N 0.705 119.399 118.700 -0.010 0.000 2.214 53 N HA 0.019 4.757 4.740 -0.002 0.000 0.214 53 N C 0.819 176.314 175.510 -0.024 0.000 1.132 53 N CA 0.529 53.572 53.050 -0.011 0.000 0.856 53 N CB 0.915 39.406 38.487 0.008 0.000 1.020 53 N HN 0.413 nan 8.380 nan 0.000 0.509 54 S N -0.488 115.185 115.700 -0.046 0.000 2.371 54 S HA 0.051 4.520 4.470 -0.002 0.000 0.224 54 S C 1.571 176.116 174.600 -0.091 0.000 1.029 54 S CA 0.973 59.131 58.200 -0.071 0.000 0.978 54 S CB -0.391 62.746 63.200 -0.106 0.000 0.833 54 S HN 0.291 nan 8.310 nan 0.000 0.466 55 G N 1.128 109.871 108.800 -0.095 0.000 2.160 55 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.244 55 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.244 55 G C 0.488 175.300 174.900 -0.146 0.000 1.022 55 G CA 0.419 45.488 45.100 -0.052 0.000 0.741 55 G HN 0.515 nan 8.290 nan 0.000 0.508 56 I N 0.113 120.485 120.570 -0.330 0.000 2.142 56 I HA -0.109 4.059 4.170 -0.002 0.000 0.240 56 I C 1.797 177.539 176.117 -0.626 0.000 1.078 56 I CA 2.067 63.040 61.300 -0.545 0.000 1.343 56 I CB -0.461 36.985 38.000 -0.924 0.000 1.046 56 I HN 0.841 nan 8.210 nan 0.000 0.405 57 T N 0.708 114.762 114.554 -0.833 0.000 2.183 57 T HA -0.231 4.118 4.350 -0.002 0.000 0.552 57 T C -0.618 173.815 174.700 -0.446 0.000 0.866 57 T CA -0.035 61.599 62.100 -0.776 0.000 2.936 57 T CB -1.648 66.775 68.868 -0.741 0.000 1.770 57 T HN 0.328 nan 8.240 nan 0.000 0.456 58 W N 5.248 126.443 121.300 -0.175 0.000 2.771 58 W HA 0.387 5.046 4.660 -0.002 0.000 0.407 58 W C 1.460 178.037 176.519 0.097 0.000 1.221 58 W CA -0.174 57.135 57.345 -0.060 0.000 1.539 58 W CB 0.000 29.363 29.460 -0.162 0.000 1.647 58 W HN 0.831 nan 8.180 nan 0.000 0.469 59 T N -1.589 113.189 114.554 0.373 0.000 2.940 59 T HA 0.266 4.615 4.350 -0.002 0.000 0.288 59 T C 1.002 175.972 174.700 0.451 0.000 1.033 59 T CA -0.877 61.432 62.100 0.347 0.000 1.033 59 T CB 1.921 70.876 68.868 0.145 0.000 1.079 59 T HN 0.464 nan 8.240 nan 0.000 0.496 60 E N 0.467 120.791 120.200 0.206 0.000 2.169 60 E HA -0.285 4.064 4.350 -0.002 0.000 0.202 60 E C 1.764 178.524 176.600 0.266 0.000 1.016 60 E CA 1.782 58.205 56.400 0.038 0.000 0.817 60 E CB -0.004 29.516 29.700 -0.301 0.000 0.736 60 E HN 0.889 nan 8.360 nan 0.000 0.462 61 E N 0.504 120.821 120.200 0.194 0.000 2.106 61 E HA -0.139 4.209 4.350 -0.002 0.000 0.192 61 E C 2.126 178.869 176.600 0.238 0.000 0.984 61 E CA 0.944 57.452 56.400 0.181 0.000 0.806 61 E CB 0.200 29.964 29.700 0.106 0.000 0.750 61 E HN 0.152 nan 8.360 nan 0.000 0.458 62 V N 0.332 120.418 119.914 0.287 0.000 2.649 62 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 62 V C 1.871 178.264 176.094 0.497 0.000 1.054 62 V CA 1.354 63.831 62.300 0.294 0.000 1.073 62 V CB -0.503 31.414 31.823 0.156 0.000 0.699 62 V HN 0.447 nan 8.190 nan 0.000 0.463 63 F N 1.868 122.102 119.950 0.473 0.000 2.171 63 F HA -0.095 4.430 4.527 -0.003 0.000 0.300 63 F C 2.388 178.416 175.800 0.381 0.000 1.090 63 F CA 2.238 60.532 58.000 0.491 0.000 1.293 63 F CB -0.473 38.782 39.000 0.425 0.000 1.013 63 F HN 0.093 nan 8.300 nan 0.000 0.486 64 R N 0.263 121.038 120.500 0.459 0.000 2.105 64 R HA -0.188 4.150 4.340 -0.002 0.000 0.239 64 R C 2.360 178.717 176.300 0.095 0.000 1.135 64 R CA 1.900 58.144 56.100 0.240 0.000 0.967 64 R CB -0.355 30.102 30.300 0.260 0.000 0.861 64 R HN 0.498 nan 8.270 nan 0.000 0.442 65 E N -1.181 119.116 120.200 0.160 0.000 2.140 65 E HA -0.146 4.202 4.350 -0.002 0.000 0.191 65 E C 1.428 178.109 176.600 0.136 0.000 0.973 65 E CA 0.361 56.837 56.400 0.126 0.000 0.829 65 E CB -0.018 29.769 29.700 0.146 0.000 0.781 65 E HN 0.285 nan 8.360 nan 0.000 0.466 66 Y N 1.410 121.754 120.300 0.074 0.000 2.062 66 Y HA -0.270 4.279 4.550 -0.001 0.000 0.272 66 Y C 2.151 178.034 175.900 -0.029 0.000 1.117 66 Y CA 1.620 59.776 58.100 0.093 0.000 1.095 66 Y CB -0.702 37.917 38.460 0.265 0.000 0.985 66 Y HN 0.016 nan 8.280 nan 0.000 0.479 67 I N 1.181 121.582 120.570 -0.281 0.000 2.229 67 I HA -0.363 3.806 4.170 -0.002 0.000 0.250 67 I C 2.667 178.643 176.117 -0.236 0.000 1.096 67 I CA 1.912 62.977 61.300 -0.392 0.000 1.358 67 I CB -0.795 36.786 38.000 -0.698 0.000 1.047 67 I HN 0.364 nan 8.210 nan 0.000 0.422 68 R N 0.395 120.796 120.500 -0.165 0.000 2.083 68 R HA -0.169 4.169 4.340 -0.002 0.000 0.237 68 R C 0.099 176.317 176.300 -0.136 0.000 1.137 68 R CA 2.040 58.075 56.100 -0.110 0.000 0.951 68 R CB -0.011 30.259 30.300 -0.050 0.000 0.851 68 R HN 0.381 nan 8.270 nan 0.000 0.434 69 D N -2.552 117.764 120.400 -0.141 0.000 2.362 69 D HA 0.194 4.833 4.640 -0.002 0.000 0.232 69 D C -2.274 173.940 176.300 -0.144 0.000 1.329 69 D CA -1.634 52.284 54.000 -0.137 0.000 0.944 69 D CB 1.528 42.280 40.800 -0.080 0.000 1.471 69 D HN -0.166 nan 8.370 nan 0.000 0.533 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 1.151 178.456 177.300 0.008 0.000 1.172 70 P CA 1.421 64.324 63.100 -0.329 0.000 0.925 70 P CB 0.354 31.855 31.700 -0.332 0.000 0.793 71 K N -0.908 119.503 120.400 0.019 0.000 2.293 71 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 71 K C 1.784 178.423 176.600 0.066 0.000 1.045 71 K CA 1.574 57.896 56.287 0.059 0.000 0.933 71 K CB -0.873 31.646 32.500 0.031 0.000 0.736 71 K HN 0.081 nan 8.250 nan 0.000 0.463 72 A N -0.735 122.118 122.820 0.054 0.000 2.095 72 A HA 0.049 4.367 4.320 -0.002 0.000 0.212 72 A C 1.777 179.418 177.584 0.096 0.000 1.162 72 A CA 0.619 52.691 52.037 0.059 0.000 0.753 72 A CB 0.088 19.107 19.000 0.032 0.000 0.840 72 A HN 0.025 nan 8.150 nan 0.000 0.468 73 K N -0.702 119.794 120.400 0.161 0.000 2.335 73 K HA 0.356 4.674 4.320 -0.002 0.000 0.195 73 K C -0.271 176.448 176.600 0.199 0.000 1.058 73 K CA 0.570 56.978 56.287 0.202 0.000 0.988 73 K CB 0.420 33.108 32.500 0.314 0.000 0.880 73 K HN 0.473 nan 8.250 nan 0.000 0.513 74 I N 3.209 123.932 120.570 0.255 0.000 2.948 74 I HA 0.157 4.326 4.170 -0.002 0.000 0.308 74 I C -2.586 173.642 176.117 0.186 0.000 1.478 74 I CA -1.699 59.736 61.300 0.224 0.000 0.843 74 I CB 1.514 39.699 38.000 0.308 0.000 2.100 74 I HN -0.236 nan 8.210 nan 0.000 0.625 75 P HA 0.054 nan 4.420 nan 0.000 0.261 75 P C 0.979 178.335 177.300 0.093 0.000 1.203 75 P CA 1.104 64.262 63.100 0.096 0.000 0.767 75 P CB 0.759 32.501 31.700 0.069 0.000 0.785 76 G N 1.458 110.314 108.800 0.094 0.000 2.159 76 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.227 76 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.227 76 G C 0.352 175.320 174.900 0.114 0.000 0.986 76 G CA 0.101 45.254 45.100 0.088 0.000 0.651 76 G HN 0.778 nan 8.290 nan 0.000 0.523 77 T N -0.425 114.218 114.554 0.149 0.000 2.813 77 T HA 0.405 4.754 4.350 -0.002 0.000 0.297 77 T C 1.755 176.554 174.700 0.165 0.000 1.036 77 T CA 0.808 63.021 62.100 0.189 0.000 1.044 77 T CB 0.610 69.640 68.868 0.270 0.000 0.993 77 T HN 0.234 nan 8.240 nan 0.000 0.535 78 K N 1.462 121.972 120.400 0.184 0.000 2.288 78 K HA 0.093 4.412 4.320 -0.002 0.000 0.201 78 K C 1.111 177.795 176.600 0.140 0.000 1.048 78 K CA 0.445 56.823 56.287 0.152 0.000 0.956 78 K CB -0.066 32.539 32.500 0.174 0.000 0.746 78 K HN 0.588 nan 8.250 nan 0.000 0.461 79 M N 2.383 122.085 119.600 0.170 0.000 2.538 79 M HA 0.087 4.566 4.480 -0.002 0.000 0.327 79 M C -1.066 175.318 176.300 0.140 0.000 1.545 79 M CA 0.210 55.594 55.300 0.140 0.000 1.380 79 M CB -0.043 32.670 32.600 0.189 0.000 1.657 79 M HN -0.108 nan 8.290 nan 0.000 0.459 80 I N 6.758 127.398 120.570 0.117 0.000 2.281 80 I HA 0.347 4.516 4.170 -0.002 0.000 0.293 80 I C -0.837 175.403 176.117 0.206 0.000 1.085 80 I CA 0.074 61.449 61.300 0.124 0.000 1.257 80 I CB 0.041 38.089 38.000 0.080 0.000 1.430 80 I HN 0.572 nan 8.210 nan 0.000 0.489 81 F N 5.490 125.422 119.950 -0.030 0.000 2.635 81 F HA 0.714 5.240 4.527 -0.002 0.000 0.314 81 F C -1.012 174.744 175.800 -0.074 0.000 1.119 81 F CA -0.962 57.006 58.000 -0.054 0.000 1.000 81 F CB 1.480 40.441 39.000 -0.065 0.000 1.278 81 F HN 0.332 nan 8.300 nan 0.000 0.446 82 A N 4.179 126.741 122.820 -0.430 0.000 2.280 82 A HA 0.627 4.946 4.320 -0.002 0.000 0.320 82 A C 0.601 177.727 177.584 -0.764 0.000 1.366 82 A CA 0.042 51.843 52.037 -0.393 0.000 0.938 82 A CB -0.242 18.602 19.000 -0.260 0.000 1.157 82 A HN 1.269 nan 8.150 nan 0.000 0.536 83 G N 0.395 108.831 108.800 -0.607 0.000 2.492 83 G HA2 0.236 4.194 3.960 -0.002 0.000 0.308 83 G HA3 0.236 4.194 3.960 -0.002 0.000 0.308 83 G C 0.216 174.844 174.900 -0.453 0.000 1.323 83 G CA 0.124 44.870 45.100 -0.590 0.000 1.132 83 G HN 1.032 nan 8.290 nan 0.000 0.630 84 V N 0.436 120.224 119.914 -0.210 0.000 2.056 84 V HA 0.172 4.290 4.120 -0.002 0.000 0.267 84 V C 0.650 176.692 176.094 -0.086 0.000 1.535 84 V CA -0.085 62.155 62.300 -0.101 0.000 1.475 84 V CB -0.012 31.815 31.823 0.007 0.000 1.441 84 V HN 0.537 nan 8.190 nan 0.000 0.500 85 K N 2.810 123.143 120.400 -0.111 0.000 2.686 85 K HA 0.207 4.525 4.320 -0.002 0.000 0.244 85 K C -0.823 175.749 176.600 -0.047 0.000 1.262 85 K CA 0.149 56.391 56.287 -0.076 0.000 1.199 85 K CB -0.354 32.095 32.500 -0.086 0.000 1.428 85 K HN 0.762 nan 8.250 nan 0.000 0.247 86 D N -0.742 119.642 120.400 -0.026 0.000 2.470 86 D HA -0.023 4.616 4.640 -0.002 0.000 0.233 86 D C 0.130 176.440 176.300 0.017 0.000 1.372 86 D CA -0.574 53.423 54.000 -0.005 0.000 0.994 86 D CB 1.388 42.186 40.800 -0.004 0.000 1.377 86 D HN 0.074 nan 8.370 nan 0.000 0.586 87 E N 1.508 121.719 120.200 0.019 0.000 2.077 87 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 87 E C 1.194 177.821 176.600 0.046 0.000 0.989 87 E CA 1.517 57.937 56.400 0.034 0.000 0.800 87 E CB 0.312 30.029 29.700 0.027 0.000 0.746 87 E HN 0.508 nan 8.360 nan 0.000 0.452 88 Q N 0.244 120.067 119.800 0.038 0.000 2.020 88 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 88 Q C 2.291 178.327 176.000 0.061 0.000 0.982 88 Q CA 1.564 57.393 55.803 0.042 0.000 0.838 88 Q CB -0.067 28.690 28.738 0.032 0.000 0.899 88 Q HN 0.123 nan 8.270 nan 0.000 0.423 89 K N 0.347 120.784 120.400 0.062 0.000 2.015 89 K HA -0.188 4.130 4.320 -0.002 0.000 0.216 89 K C 2.190 178.867 176.600 0.129 0.000 1.052 89 K CA 1.515 57.852 56.287 0.083 0.000 0.937 89 K CB -0.938 31.604 32.500 0.069 0.000 0.719 89 K HN 0.106 nan 8.250 nan 0.000 0.446 90 V N 1.969 121.962 119.914 0.131 0.000 2.324 90 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 90 V C 2.443 178.686 176.094 0.249 0.000 1.060 90 V CA 2.046 64.464 62.300 0.197 0.000 1.042 90 V CB -0.502 31.400 31.823 0.131 0.000 0.650 90 V HN 0.312 nan 8.190 nan 0.000 0.450 91 S N -0.060 115.738 115.700 0.163 0.000 2.383 91 S HA -0.193 4.275 4.470 -0.002 0.000 0.227 91 S C 1.594 176.267 174.600 0.122 0.000 1.026 91 S CA 1.678 59.956 58.200 0.131 0.000 0.981 91 S CB -0.362 62.887 63.200 0.082 0.000 0.818 91 S HN 0.705 nan 8.310 nan 0.000 0.472 92 D N 1.204 121.677 120.400 0.123 0.000 2.234 92 D HA 0.080 4.718 4.640 -0.002 0.000 0.205 92 D C 1.777 178.180 176.300 0.171 0.000 0.962 92 D CA 0.190 54.259 54.000 0.116 0.000 0.855 92 D CB -0.147 40.705 40.800 0.086 0.000 0.951 92 D HN 0.180 nan 8.370 nan 0.000 0.500 93 L N 0.620 121.980 121.223 0.228 0.000 1.994 93 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 93 L C 0.892 177.925 176.870 0.270 0.000 1.071 93 L CA 1.143 56.176 54.840 0.321 0.000 0.745 93 L CB -0.158 42.169 42.059 0.446 0.000 0.892 93 L HN 0.035 nan 8.230 nan 0.000 0.431 94 I N 0.329 121.039 120.570 0.234 0.000 2.624 94 I HA -0.027 4.142 4.170 -0.002 0.000 0.277 94 I C 0.827 176.955 176.117 0.018 0.000 1.011 94 I CA 0.412 61.752 61.300 0.067 0.000 2.219 94 I CB -0.517 37.486 38.000 0.005 0.000 1.499 94 I HN 0.263 nan 8.210 nan 0.000 0.955 95 A N 1.722 124.585 122.820 0.072 0.000 1.480 95 A HA -0.044 4.275 4.320 -0.002 0.000 0.207 95 A C 1.428 179.060 177.584 0.080 0.000 1.923 95 A CA -0.201 51.863 52.037 0.045 0.000 1.531 95 A CB -0.449 18.590 19.000 0.065 0.000 1.476 95 A HN 0.371 nan 8.150 nan 0.000 0.317 96 Y N 1.476 121.787 120.300 0.018 0.000 2.153 96 Y HA 0.052 4.602 4.550 -0.000 0.000 0.289 96 Y C 1.933 177.885 175.900 0.088 0.000 1.127 96 Y CA 2.057 60.178 58.100 0.036 0.000 1.131 96 Y CB -0.256 38.231 38.460 0.045 0.000 0.995 96 Y HN 0.278 nan 8.280 nan 0.000 0.505 97 I N 0.307 120.838 120.570 -0.065 0.000 2.142 97 I HA -0.311 3.857 4.170 -0.002 0.000 0.240 97 I C 2.352 178.465 176.117 -0.008 0.000 1.078 97 I CA 1.823 63.025 61.300 -0.164 0.000 1.343 97 I CB -0.449 37.443 38.000 -0.180 0.000 1.046 97 I HN 0.084 nan 8.210 nan 0.000 0.405 98 K N 0.908 121.361 120.400 0.089 0.000 2.293 98 K HA -0.279 4.039 4.320 -0.002 0.000 0.204 98 K C 2.066 178.644 176.600 -0.037 0.000 1.045 98 K CA 1.420 57.767 56.287 0.100 0.000 0.933 98 K CB -0.180 32.303 32.500 -0.028 0.000 0.736 98 K HN 0.360 nan 8.250 nan 0.000 0.463 99 Q N -1.243 118.472 119.800 -0.142 0.000 2.378 99 Q HA -0.090 4.249 4.340 -0.002 0.000 0.205 99 Q C 0.994 176.681 176.000 -0.521 0.000 0.954 99 Q CA 0.872 56.475 55.803 -0.334 0.000 0.901 99 Q CB 0.096 28.587 28.738 -0.412 0.000 0.981 99 Q HN 0.295 nan 8.270 nan 0.000 0.483 100 F N 0.812 120.629 119.950 -0.223 0.000 2.204 100 F HA 0.144 4.669 4.527 -0.003 0.000 0.276 100 F C 0.587 176.309 175.800 -0.129 0.000 1.085 100 F CA 0.307 58.184 58.000 -0.204 0.000 1.160 100 F CB -0.186 38.641 39.000 -0.289 0.000 1.091 100 F HN 0.005 nan 8.300 nan 0.000 0.522 101 N N -0.512 118.239 118.700 0.085 0.000 4.188 101 N HA -0.179 4.560 4.740 -0.002 0.000 0.325 101 N C 0.519 176.049 175.510 0.033 0.000 2.031 101 N CA 0.493 53.561 53.050 0.030 0.000 3.095 101 N CB -0.599 37.895 38.487 0.011 0.000 0.283 101 N HN 0.630 nan 8.380 nan 0.000 0.862 102 A N 2.180 125.011 122.820 0.017 0.000 1.353 102 A HA -0.374 3.944 4.320 -0.002 0.000 0.256 102 A C 0.944 178.538 177.584 0.016 0.000 2.210 102 A CA 3.263 55.309 52.037 0.014 0.000 1.095 102 A CB -1.773 17.237 19.000 0.016 0.000 1.468 102 A HN 1.199 nan 8.150 nan 0.000 0.721 103 D N -2.152 118.263 120.400 0.025 0.000 2.535 103 D HA 0.466 5.105 4.640 -0.002 0.000 0.229 103 D C 0.750 177.077 176.300 0.046 0.000 1.238 103 D CA 0.952 54.967 54.000 0.026 0.000 0.824 103 D CB -0.076 40.738 40.800 0.023 0.000 1.045 103 D HN 1.977 nan 8.370 nan 0.000 0.500 104 G N -0.346 108.503 108.800 0.081 0.000 2.587 104 G HA2 0.026 3.985 3.960 -0.002 0.000 0.245 104 G HA3 0.026 3.985 3.960 -0.002 0.000 0.245 104 G C -0.118 174.891 174.900 0.182 0.000 0.959 104 G CA 0.251 45.473 45.100 0.203 0.000 1.268 104 G HN 0.577 nan 8.290 nan 0.000 0.448 105 S N 0.689 116.456 115.700 0.113 0.000 3.576 105 S HA 0.840 5.309 4.470 -0.002 0.000 0.321 105 S C -0.791 173.711 174.600 -0.162 0.000 1.174 105 S CA 0.342 58.532 58.200 -0.016 0.000 1.102 105 S CB 0.768 63.964 63.200 -0.006 0.000 1.467 105 S HN 1.522 nan 8.310 nan 0.000 0.701 106 K N 1.807 122.117 120.400 -0.151 0.000 2.575 106 K HA 0.736 5.054 4.320 -0.002 0.000 0.236 106 K C -0.804 175.710 176.600 -0.143 0.000 0.976 106 K CA -0.619 55.543 56.287 -0.209 0.000 0.985 106 K CB 1.337 33.730 32.500 -0.178 0.000 1.198 106 K HN 0.554 nan 8.250 nan 0.000 0.464 107 K N 0.000 120.315 120.400 -0.141 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 107 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 107 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543