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 2nzo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAVIDDFEKL DIRTGTIVKA EEFXXXXXPA IKLVIDFGTE IGIKQSSAQI DATA SEQUENCE TKRYKPEGLI NKQVIAVVNF PPRRIAGFKS EVLVLGGIPG QGDVVLLQPD DATA SEQUENCE QPVPNGTKIG 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 1.623 124.454 122.820 0.019 0.000 2.486 2 A HA 0.985 5.305 4.320 -0.000 0.000 0.289 2 A C -1.365 176.236 177.584 0.027 0.000 1.176 2 A CA -0.218 51.836 52.037 0.028 0.000 0.757 2 A CB 1.461 20.485 19.000 0.041 0.000 1.337 2 A HN 1.735 nan 8.150 nan 0.000 0.423 3 V N -1.491 118.445 119.914 0.038 0.000 2.960 3 V HA 0.547 4.667 4.120 -0.000 0.000 0.315 3 V C 0.871 177.001 176.094 0.060 0.000 1.087 3 V CA -0.457 61.866 62.300 0.038 0.000 0.982 3 V CB 1.210 33.053 31.823 0.032 0.000 1.039 3 V HN 0.871 nan 8.190 nan 0.000 0.437 4 I N -0.158 120.445 120.570 0.055 0.000 2.399 4 I HA -0.151 4.018 4.170 -0.000 0.000 0.254 4 I C 1.911 178.111 176.117 0.139 0.000 1.146 4 I CA 1.707 63.060 61.300 0.088 0.000 1.412 4 I CB -0.385 37.651 38.000 0.060 0.000 1.076 4 I HN 0.740 nan 8.210 nan 0.000 0.432 5 D N 0.802 121.256 120.400 0.090 0.000 2.269 5 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 5 D C 1.649 177.991 176.300 0.069 0.000 0.963 5 D CA 0.859 54.902 54.000 0.072 0.000 0.864 5 D CB -0.109 40.717 40.800 0.043 0.000 0.936 5 D HN 0.379 nan 8.370 nan 0.000 0.505 6 D N 0.046 120.499 120.400 0.088 0.000 2.117 6 D HA -0.148 4.491 4.640 -0.000 0.000 0.197 6 D C 1.820 178.184 176.300 0.106 0.000 0.987 6 D CA 0.476 54.528 54.000 0.087 0.000 0.829 6 D CB -0.319 40.536 40.800 0.091 0.000 0.961 6 D HN 0.240 nan 8.370 nan 0.000 0.460 7 F N 1.905 121.860 119.950 0.009 0.000 2.128 7 F HA -0.077 4.450 4.527 -0.001 0.000 0.295 7 F C 2.175 177.969 175.800 -0.009 0.000 1.100 7 F CA 1.244 59.244 58.000 0.001 0.000 1.260 7 F CB -0.052 38.946 39.000 -0.002 0.000 1.009 7 F HN -0.162 nan 8.300 nan 0.000 0.476 8 E N 0.063 120.251 120.200 -0.020 0.000 2.204 8 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 8 E C 1.927 178.434 176.600 -0.155 0.000 0.990 8 E CA 1.022 57.359 56.400 -0.106 0.000 0.821 8 E CB -0.099 29.621 29.700 0.034 0.000 0.750 8 E HN 0.420 nan 8.360 nan 0.000 0.477 9 K N 0.164 120.500 120.400 -0.107 0.000 2.362 9 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 9 K C 0.349 176.867 176.600 -0.137 0.000 1.046 9 K CA 0.366 56.602 56.287 -0.084 0.000 0.952 9 K CB 0.095 32.581 32.500 -0.025 0.000 0.753 9 K HN 0.075 nan 8.250 nan 0.000 0.466 10 L N 1.141 122.215 121.223 -0.247 0.000 2.350 10 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 10 L C -0.190 176.456 176.870 -0.373 0.000 1.099 10 L CA -0.598 54.045 54.840 -0.329 0.000 0.808 10 L CB 0.667 42.481 42.059 -0.408 0.000 1.149 10 L HN -0.048 nan 8.230 nan 0.000 0.442 11 D N 3.546 123.739 120.400 -0.345 0.000 2.460 11 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 11 D C -0.705 175.403 176.300 -0.320 0.000 1.079 11 D CA -0.235 53.586 54.000 -0.299 0.000 0.864 11 D CB 0.726 41.384 40.800 -0.237 0.000 1.048 11 D HN 0.233 nan 8.370 nan 0.000 0.523 12 I N 4.768 125.176 120.570 -0.270 0.000 2.339 12 I HA 0.431 4.600 4.170 -0.000 0.000 0.290 12 I C 0.317 176.366 176.117 -0.113 0.000 0.994 12 I CA -0.797 60.385 61.300 -0.196 0.000 1.191 12 I CB 0.859 38.776 38.000 -0.139 0.000 1.343 12 I HN 0.061 nan 8.210 nan 0.000 0.458 13 R N 3.188 123.634 120.500 -0.091 0.000 2.854 13 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 13 R C -0.447 175.955 176.300 0.171 0.000 0.994 13 R CA -0.829 55.281 56.100 0.017 0.000 0.945 13 R CB 1.420 31.711 30.300 -0.016 0.000 1.194 13 R HN 0.643 nan 8.270 nan 0.000 0.476 14 T N -1.929 112.728 114.554 0.172 0.000 2.913 14 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 14 T C 0.416 175.234 174.700 0.196 0.000 1.008 14 T CA -0.423 61.771 62.100 0.156 0.000 1.067 14 T CB 1.628 70.538 68.868 0.071 0.000 0.996 14 T HN 0.736 nan 8.240 nan 0.000 0.513 15 G N 0.512 109.293 108.800 -0.032 0.000 2.667 15 G HA2 0.515 4.474 3.960 -0.000 0.000 0.294 15 G HA3 0.515 4.474 3.960 -0.000 0.000 0.294 15 G C -1.080 173.614 174.900 -0.343 0.000 1.467 15 G CA -0.864 44.000 45.100 -0.392 0.000 0.852 15 G HN 0.798 nan 8.290 nan 0.000 0.521 16 T N 1.794 116.166 114.554 -0.304 0.000 2.767 16 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 16 T C 0.744 175.322 174.700 -0.203 0.000 0.973 16 T CA -0.125 61.861 62.100 -0.190 0.000 0.996 16 T CB 0.859 69.656 68.868 -0.119 0.000 0.927 16 T HN 0.388 nan 8.240 nan 0.000 0.456 17 I N 3.860 124.338 120.570 -0.153 0.000 2.598 17 I HA 0.009 4.178 4.170 -0.000 0.000 0.284 17 I C 1.494 177.563 176.117 -0.080 0.000 1.140 17 I CA 0.097 61.326 61.300 -0.119 0.000 1.420 17 I CB 0.797 38.745 38.000 -0.087 0.000 1.387 17 I HN 0.528 nan 8.210 nan 0.000 0.553 18 V N 2.433 122.306 119.914 -0.068 0.000 3.645 18 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 18 V C 0.433 176.516 176.094 -0.018 0.000 1.356 18 V CA 0.252 62.527 62.300 -0.042 0.000 1.051 18 V CB -0.163 31.633 31.823 -0.044 0.000 0.828 18 V HN 0.774 nan 8.190 nan 0.000 0.441 19 K N 0.444 120.838 120.400 -0.010 0.000 2.557 19 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 19 K C -1.591 175.015 176.600 0.010 0.000 0.933 19 K CA 0.080 56.371 56.287 0.007 0.000 0.820 19 K CB 2.345 34.859 32.500 0.023 0.000 1.330 19 K HN 0.392 nan 8.250 nan 0.000 0.432 20 A N 2.876 125.701 122.820 0.009 0.000 2.414 20 A HA 0.643 4.962 4.320 -0.000 0.000 0.306 20 A C -1.567 176.023 177.584 0.011 0.000 1.054 20 A CA -0.559 51.483 52.037 0.008 0.000 0.724 20 A CB 1.731 20.732 19.000 0.001 0.000 1.267 20 A HN 0.772 nan 8.150 nan 0.000 0.418 21 E N 1.392 121.596 120.200 0.007 0.000 2.304 21 E HA 0.402 4.752 4.350 -0.000 0.000 0.277 21 E C -1.022 175.583 176.600 0.008 0.000 0.898 21 E CA -0.542 55.861 56.400 0.004 0.000 0.764 21 E CB 1.458 31.158 29.700 0.000 0.000 1.216 21 E HN 0.618 nan 8.360 nan 0.000 0.419 22 E N 3.085 123.292 120.200 0.012 0.000 2.452 22 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 22 E C -1.321 175.298 176.600 0.031 0.000 0.987 22 E CA 0.297 56.713 56.400 0.027 0.000 0.926 22 E CB 0.336 30.044 29.700 0.012 0.000 0.934 22 E HN 0.400 nan 8.360 nan 0.000 0.452 30 A N 1.123 124.002 122.820 0.098 0.000 2.533 30 A HA 0.947 5.267 4.320 -0.000 0.000 0.293 30 A C -1.705 175.910 177.584 0.052 0.000 1.228 30 A CA -0.715 51.328 52.037 0.010 0.000 0.689 30 A CB 1.163 20.065 19.000 -0.163 0.000 1.303 30 A HN 0.425 nan 8.150 nan 0.000 0.444 31 I N 0.464 121.022 120.570 -0.019 0.000 2.447 31 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 31 I C 0.496 176.563 176.117 -0.083 0.000 1.023 31 I CA -0.772 60.522 61.300 -0.009 0.000 1.083 31 I CB 1.800 39.802 38.000 0.004 0.000 1.245 31 I HN 0.827 nan 8.210 nan 0.000 0.434 32 K N 7.550 127.882 120.400 -0.113 0.000 2.339 32 K HA 0.697 5.017 4.320 -0.000 0.000 0.286 32 K C -0.950 175.642 176.600 -0.013 0.000 1.050 32 K CA -0.048 56.108 56.287 -0.218 0.000 0.956 32 K CB 0.337 32.563 32.500 -0.456 0.000 0.990 32 K HN 0.595 nan 8.250 nan 0.000 0.475 33 L N 1.411 122.687 121.223 0.089 0.000 2.342 33 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 33 L C -0.607 176.342 176.870 0.133 0.000 1.008 33 L CA -1.587 53.301 54.840 0.080 0.000 0.818 33 L CB 2.369 44.449 42.059 0.035 0.000 1.296 33 L HN 0.381 nan 8.230 nan 0.000 0.427 34 V N 3.839 123.793 119.914 0.068 0.000 2.444 34 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 34 V C -0.231 175.842 176.094 -0.035 0.000 1.022 34 V CA -0.257 62.073 62.300 0.049 0.000 0.850 34 V CB 1.887 33.742 31.823 0.054 0.000 0.992 34 V HN 0.491 nan 8.190 nan 0.000 0.426 35 I N 3.498 124.018 120.570 -0.082 0.000 2.436 35 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 35 I C -0.757 175.146 176.117 -0.356 0.000 1.010 35 I CA -0.577 60.542 61.300 -0.303 0.000 1.098 35 I CB 2.122 39.821 38.000 -0.502 0.000 1.266 35 I HN 0.463 nan 8.210 nan 0.000 0.434 36 D N 5.698 125.895 120.400 -0.338 0.000 2.339 36 D HA 0.198 4.838 4.640 -0.000 0.000 0.241 36 D C -0.094 176.019 176.300 -0.313 0.000 1.183 36 D CA -0.011 53.861 54.000 -0.212 0.000 0.859 36 D CB 0.579 41.309 40.800 -0.117 0.000 1.067 36 D HN 0.274 nan 8.370 nan 0.000 0.484 37 F N 2.454 122.397 119.950 -0.013 0.000 2.645 37 F HA 0.354 4.881 4.527 -0.000 0.000 0.300 37 F C 1.577 177.368 175.800 -0.016 0.000 1.115 37 F CA 0.499 58.488 58.000 -0.018 0.000 1.355 37 F CB 0.049 39.034 39.000 -0.025 0.000 1.026 37 F HN 0.596 nan 8.300 nan 0.000 0.536 38 G N 0.088 108.946 108.800 0.097 0.000 2.712 38 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.683 38 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.683 38 G C 0.787 175.722 174.900 0.057 0.000 1.320 38 G CA -0.293 44.844 45.100 0.062 0.000 0.847 38 G HN 0.219 nan 8.290 nan 0.000 0.553 39 T N -2.979 111.596 114.554 0.036 0.000 2.777 39 T HA 0.180 4.529 4.350 -0.000 0.000 0.266 39 T C 2.484 177.200 174.700 0.026 0.000 1.040 39 T CA 2.706 64.822 62.100 0.027 0.000 1.141 39 T CB -0.686 68.192 68.868 0.017 0.000 0.868 39 T HN 1.813 nan 8.240 nan 0.000 0.444 40 E N 1.016 121.231 120.200 0.025 0.000 2.204 40 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 40 E C 1.951 178.560 176.600 0.014 0.000 0.989 40 E CA 1.184 57.592 56.400 0.014 0.000 0.824 40 E CB -0.784 28.920 29.700 0.007 0.000 0.756 40 E HN 0.819 nan 8.360 nan 0.000 0.477 41 I N -1.948 118.644 120.570 0.037 0.000 4.032 41 I HA 0.427 4.597 4.170 -0.000 0.000 0.313 41 I C 1.633 177.795 176.117 0.075 0.000 1.272 41 I CA 0.482 61.805 61.300 0.038 0.000 1.307 41 I CB 0.724 38.744 38.000 0.034 0.000 1.155 41 I HN 0.515 nan 8.210 nan 0.000 0.431 42 G N 1.869 110.724 108.800 0.092 0.000 2.645 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 42 G C -0.381 174.597 174.900 0.129 0.000 1.322 42 G CA -0.570 44.579 45.100 0.082 0.000 0.898 42 G HN 0.067 nan 8.290 nan 0.000 0.573 43 I N 1.729 122.352 120.570 0.088 0.000 2.519 43 I HA 0.498 4.667 4.170 -0.000 0.000 0.287 43 I C 0.562 176.758 176.117 0.132 0.000 1.047 43 I CA 0.271 61.625 61.300 0.091 0.000 1.381 43 I CB 1.346 39.370 38.000 0.040 0.000 1.417 43 I HN 0.468 nan 8.210 nan 0.000 0.540 44 K N 5.388 125.898 120.400 0.183 0.000 2.508 44 K HA 0.497 4.817 4.320 -0.000 0.000 0.260 44 K C -1.280 175.408 176.600 0.146 0.000 0.949 44 K CA -0.922 55.472 56.287 0.178 0.000 0.834 44 K CB 1.873 34.543 32.500 0.283 0.000 1.365 44 K HN 0.471 nan 8.250 nan 0.000 0.437 45 Q N 0.319 120.166 119.800 0.078 0.000 2.257 45 Q HA 0.576 4.916 4.340 -0.000 0.000 0.262 45 Q C -0.740 175.336 176.000 0.127 0.000 0.997 45 Q CA -0.719 55.134 55.803 0.084 0.000 0.873 45 Q CB 2.183 30.855 28.738 -0.109 0.000 1.312 45 Q HN 0.470 nan 8.270 nan 0.000 0.450 46 S N 0.236 116.087 115.700 0.251 0.000 2.536 46 S HA 0.411 4.880 4.470 -0.000 0.000 0.271 46 S C -1.552 173.227 174.600 0.299 0.000 1.134 46 S CA -0.564 57.774 58.200 0.231 0.000 0.897 46 S CB 1.801 65.092 63.200 0.151 0.000 1.094 46 S HN 0.452 nan 8.310 nan 0.000 0.473 47 S N 2.804 118.633 115.700 0.215 0.000 2.461 47 S HA 0.716 5.185 4.470 -0.000 0.000 0.322 47 S C -0.390 174.186 174.600 -0.039 0.000 1.063 47 S CA -0.419 57.783 58.200 0.002 0.000 1.120 47 S CB 0.126 63.252 63.200 -0.124 0.000 0.968 47 S HN 0.913 nan 8.310 nan 0.000 0.467 48 A N 4.581 127.370 122.820 -0.052 0.000 2.304 48 A HA 0.498 4.817 4.320 -0.000 0.000 0.323 48 A C 0.073 177.632 177.584 -0.043 0.000 1.195 48 A CA -0.719 51.295 52.037 -0.038 0.000 0.826 48 A CB 0.630 19.603 19.000 -0.046 0.000 1.184 48 A HN 0.840 nan 8.150 nan 0.000 0.496 49 Q N 2.328 122.115 119.800 -0.021 0.000 3.184 49 Q HA 0.207 4.547 4.340 -0.000 0.000 0.288 49 Q C 0.090 176.113 176.000 0.040 0.000 1.412 49 Q CA 0.192 55.998 55.803 0.004 0.000 0.991 49 Q CB -0.628 28.115 28.738 0.008 0.000 1.688 49 Q HN 0.763 nan 8.270 nan 0.000 0.554 50 I N -2.643 117.957 120.570 0.049 0.000 3.654 50 I HA 0.181 4.350 4.170 -0.000 0.000 0.337 50 I C 1.202 177.447 176.117 0.213 0.000 1.568 50 I CA -0.321 61.057 61.300 0.130 0.000 1.115 50 I CB 0.222 38.209 38.000 -0.023 0.000 1.300 50 I HN 0.080 nan 8.210 nan 0.000 0.471 51 T N -2.895 111.736 114.554 0.128 0.000 3.043 51 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 51 T C 1.653 176.404 174.700 0.085 0.000 1.094 51 T CA 0.518 62.682 62.100 0.106 0.000 1.127 51 T CB -0.017 68.894 68.868 0.071 0.000 0.905 51 T HN 0.436 nan 8.240 nan 0.000 0.490 52 K N 1.069 121.516 120.400 0.078 0.000 2.057 52 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 52 K C 2.269 178.859 176.600 -0.017 0.000 1.049 52 K CA 1.060 57.366 56.287 0.032 0.000 0.931 52 K CB 0.042 32.559 32.500 0.028 0.000 0.714 52 K HN 0.332 nan 8.250 nan 0.000 0.440 53 R N -1.661 118.808 120.500 -0.052 0.000 2.373 53 R HA 0.126 4.465 4.340 -0.000 0.000 0.221 53 R C -0.300 175.738 176.300 -0.437 0.000 0.893 53 R CA -0.083 55.841 56.100 -0.293 0.000 1.049 53 R CB 0.667 30.672 30.300 -0.491 0.000 1.119 53 R HN 0.043 nan 8.270 nan 0.000 0.535 54 Y N 0.877 121.181 120.300 0.007 0.000 2.446 54 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 54 Y C -0.137 175.766 175.900 0.005 0.000 0.984 54 Y CA -0.980 57.124 58.100 0.006 0.000 1.058 54 Y CB 1.673 40.136 38.460 0.006 0.000 1.220 54 Y HN -0.377 nan 8.280 nan 0.000 0.455 55 K N 3.759 124.250 120.400 0.151 0.000 2.164 55 K HA 0.328 4.648 4.320 -0.000 0.000 0.258 55 K C -2.117 174.538 176.600 0.091 0.000 0.951 55 K CA -1.891 54.450 56.287 0.092 0.000 0.844 55 K CB 1.547 34.078 32.500 0.052 0.000 1.099 55 K HN 0.259 nan 8.250 nan 0.000 0.435 56 P HA -0.270 nan 4.420 nan 0.000 0.219 56 P C 0.248 177.569 177.300 0.035 0.000 1.158 56 P CA 1.629 64.752 63.100 0.039 0.000 0.895 56 P CB 0.273 31.988 31.700 0.026 0.000 0.792 57 E N -1.491 118.729 120.200 0.034 0.000 2.268 57 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 57 E C 2.156 178.776 176.600 0.034 0.000 0.995 57 E CA 1.282 57.699 56.400 0.027 0.000 0.836 57 E CB -1.147 28.565 29.700 0.020 0.000 0.763 57 E HN 0.287 nan 8.360 nan 0.000 0.491 58 G N -0.124 108.709 108.800 0.055 0.000 2.712 58 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 58 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 58 G C 1.292 176.243 174.900 0.085 0.000 1.142 58 G CA 0.046 45.191 45.100 0.074 0.000 0.789 58 G HN 0.152 nan 8.290 nan 0.000 0.535 59 L N -0.155 121.106 121.223 0.062 0.000 2.354 59 L HA 0.327 4.667 4.340 -0.000 0.000 0.212 59 L C 0.589 177.457 176.870 -0.004 0.000 1.091 59 L CA -0.367 54.487 54.840 0.024 0.000 0.828 59 L CB 0.022 42.080 42.059 -0.002 0.000 0.973 59 L HN 0.020 nan 8.230 nan 0.000 0.461 60 I N 1.113 121.684 120.570 0.002 0.000 2.648 60 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 60 I C 0.797 176.907 176.117 -0.012 0.000 1.153 60 I CA 0.897 62.191 61.300 -0.009 0.000 1.426 60 I CB 0.027 38.025 38.000 -0.003 0.000 1.381 60 I HN 0.267 nan 8.210 nan 0.000 0.571 61 N N 1.825 120.510 118.700 -0.025 0.000 2.828 61 N HA -0.256 4.483 4.740 -0.000 0.000 0.248 61 N C 0.005 175.497 175.510 -0.030 0.000 1.044 61 N CA 0.684 53.717 53.050 -0.029 0.000 0.851 61 N CB -0.811 37.665 38.487 -0.018 0.000 1.136 61 N HN 0.606 nan 8.380 nan 0.000 0.572 62 K N 1.663 122.043 120.400 -0.034 0.000 2.258 62 K HA 0.196 4.516 4.320 -0.000 0.000 0.284 62 K C -0.370 176.196 176.600 -0.056 0.000 1.051 62 K CA -0.235 56.033 56.287 -0.032 0.000 0.923 62 K CB 0.644 33.130 32.500 -0.024 0.000 1.046 62 K HN 0.093 nan 8.250 nan 0.000 0.474 63 Q N 3.066 122.841 119.800 -0.042 0.000 2.295 63 Q HA 0.188 4.527 4.340 -0.000 0.000 0.259 63 Q C -0.293 175.685 176.000 -0.038 0.000 0.976 63 Q CA -0.672 55.102 55.803 -0.049 0.000 0.923 63 Q CB 1.257 29.979 28.738 -0.027 0.000 1.185 63 Q HN 0.513 nan 8.270 nan 0.000 0.410 64 V N 0.117 120.000 119.914 -0.053 0.000 3.204 64 V HA 0.636 4.756 4.120 -0.000 0.000 0.316 64 V C -0.416 175.699 176.094 0.036 0.000 1.160 64 V CA -1.078 61.207 62.300 -0.024 0.000 1.044 64 V CB 1.815 33.608 31.823 -0.049 0.000 1.136 64 V HN 0.504 nan 8.190 nan 0.000 0.455 65 I N 1.403 122.007 120.570 0.057 0.000 2.447 65 I HA 0.843 5.013 4.170 -0.000 0.000 0.287 65 I C -0.005 176.164 176.117 0.086 0.000 1.023 65 I CA -0.487 60.862 61.300 0.082 0.000 1.083 65 I CB 0.907 38.938 38.000 0.052 0.000 1.245 65 I HN 1.079 nan 8.210 nan 0.000 0.434 66 A N 5.880 128.759 122.820 0.097 0.000 2.486 66 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 66 A C -0.989 176.501 177.584 -0.157 0.000 1.048 66 A CA -0.550 51.503 52.037 0.028 0.000 0.696 66 A CB 1.742 20.861 19.000 0.198 0.000 1.278 66 A HN 0.336 nan 8.150 nan 0.000 0.405 67 V N 3.725 123.492 119.914 -0.245 0.000 2.405 67 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 67 V C 1.485 177.283 176.094 -0.494 0.000 1.048 67 V CA 0.531 62.540 62.300 -0.484 0.000 0.966 67 V CB 0.579 31.904 31.823 -0.830 0.000 1.015 67 V HN 1.089 nan 8.190 nan 0.000 0.477 68 V N 2.526 122.154 119.914 -0.477 0.000 2.575 68 V HA 0.025 4.145 4.120 -0.000 0.000 0.242 68 V C 1.626 177.548 176.094 -0.287 0.000 1.045 68 V CA 1.088 63.132 62.300 -0.428 0.000 1.065 68 V CB -0.531 30.955 31.823 -0.562 0.000 0.717 68 V HN 0.868 nan 8.190 nan 0.000 0.467 69 N N 0.418 118.945 118.700 -0.288 0.000 2.523 69 N HA 0.052 4.792 4.740 -0.000 0.000 0.208 69 N C -0.093 175.439 175.510 0.036 0.000 1.313 69 N CA -0.181 52.784 53.050 -0.141 0.000 0.853 69 N CB -1.181 37.224 38.487 -0.136 0.000 1.090 69 N HN 0.657 nan 8.380 nan 0.000 0.463 70 F N 1.183 121.076 119.950 -0.096 0.000 2.379 70 F HA 0.345 4.872 4.527 -0.001 0.000 0.332 70 F C -1.460 174.301 175.800 -0.064 0.000 1.096 70 F CA -2.633 55.324 58.000 -0.073 0.000 1.105 70 F CB 1.164 40.126 39.000 -0.065 0.000 1.189 70 F HN -0.041 nan 8.300 nan 0.000 0.515 71 P HA 0.190 nan 4.420 nan 0.000 0.276 71 P C -2.551 174.752 177.300 0.004 0.000 1.264 71 P CA -1.112 62.001 63.100 0.020 0.000 0.769 71 P CB -0.003 31.683 31.700 -0.024 0.000 0.840 72 P HA 0.031 nan 4.420 nan 0.000 0.268 72 P C 0.021 177.306 177.300 -0.025 0.000 1.189 72 P CA 0.467 63.558 63.100 -0.015 0.000 0.771 72 P CB 0.467 32.146 31.700 -0.034 0.000 0.822 73 R N 1.806 122.290 120.500 -0.026 0.000 2.564 73 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 73 R C -0.848 175.442 176.300 -0.017 0.000 1.031 73 R CA -0.735 55.352 56.100 -0.023 0.000 0.904 73 R CB 1.370 31.657 30.300 -0.022 0.000 1.199 73 R HN 0.410 nan 8.270 nan 0.000 0.443 74 R N 4.284 124.781 120.500 -0.004 0.000 2.202 74 R HA 0.290 4.630 4.340 -0.000 0.000 0.334 74 R C -0.451 175.883 176.300 0.055 0.000 1.036 74 R CA -0.499 55.615 56.100 0.023 0.000 0.878 74 R CB 0.644 30.961 30.300 0.027 0.000 1.067 74 R HN 0.375 nan 8.270 nan 0.000 0.457 75 I N 2.539 123.161 120.570 0.087 0.000 2.291 75 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 75 I C 0.669 176.873 176.117 0.146 0.000 1.050 75 I CA 0.312 61.641 61.300 0.048 0.000 1.245 75 I CB 1.519 39.470 38.000 -0.082 0.000 1.405 75 I HN 0.778 nan 8.210 nan 0.000 0.478 76 A N 5.425 128.354 122.820 0.182 0.000 2.466 76 A HA -0.022 4.298 4.320 -0.000 0.000 0.295 76 A C 1.470 179.246 177.584 0.320 0.000 1.465 76 A CA 0.718 52.922 52.037 0.280 0.000 0.744 76 A CB -1.894 17.378 19.000 0.454 0.000 1.098 76 A HN 1.881 nan 8.150 nan 0.000 0.402 77 G N -2.277 106.643 108.800 0.200 0.000 2.203 77 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.263 77 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.263 77 G C -0.020 175.027 174.900 0.245 0.000 1.012 77 G CA 0.903 46.107 45.100 0.173 0.000 0.749 77 G HN 2.279 nan 8.290 nan 0.000 0.512 78 F N 0.254 120.270 119.950 0.110 0.000 2.482 78 F HA 0.659 5.186 4.527 -0.000 0.000 0.331 78 F C 0.266 176.088 175.800 0.037 0.000 1.115 78 F CA -1.638 56.423 58.000 0.101 0.000 0.955 78 F CB 1.349 40.459 39.000 0.183 0.000 1.136 78 F HN -0.058 nan 8.300 nan 0.000 0.452 79 K N 4.640 124.655 120.400 -0.643 0.000 2.228 79 K HA 0.153 4.472 4.320 -0.000 0.000 0.284 79 K C -0.309 175.920 176.600 -0.618 0.000 1.088 79 K CA -0.078 55.920 56.287 -0.481 0.000 0.941 79 K CB 0.275 32.592 32.500 -0.305 0.000 1.158 79 K HN 0.613 nan 8.250 nan 0.000 0.438 80 S N 3.485 119.020 115.700 -0.275 0.000 2.439 80 S HA 0.110 4.580 4.470 -0.000 0.000 0.282 80 S C 0.350 174.923 174.600 -0.045 0.000 1.170 80 S CA -0.451 57.703 58.200 -0.076 0.000 1.054 80 S CB 0.590 63.835 63.200 0.076 0.000 0.956 80 S HN 0.652 nan 8.310 nan 0.000 0.490 81 E N 3.109 123.292 120.200 -0.027 0.000 2.498 81 E HA 0.271 4.620 4.350 -0.000 0.000 0.203 81 E C -0.727 175.880 176.600 0.011 0.000 1.013 81 E CA -0.030 56.361 56.400 -0.015 0.000 0.927 81 E CB 1.042 30.723 29.700 -0.031 0.000 1.012 81 E HN 0.357 nan 8.360 nan 0.000 0.482 82 V N 1.541 121.481 119.914 0.044 0.000 2.950 82 V HA 0.152 4.271 4.120 -0.000 0.000 0.295 82 V C -1.765 174.372 176.094 0.071 0.000 1.297 82 V CA -0.897 61.413 62.300 0.016 0.000 0.962 82 V CB 2.401 34.245 31.823 0.036 0.000 1.081 82 V HN 0.048 nan 8.190 nan 0.000 0.432 83 L N 6.595 127.849 121.223 0.052 0.000 2.257 83 L HA 0.669 5.009 4.340 -0.000 0.000 0.290 83 L C -0.455 176.444 176.870 0.049 0.000 1.044 83 L CA 0.214 55.110 54.840 0.092 0.000 0.810 83 L CB 1.449 43.625 42.059 0.195 0.000 1.193 83 L HN 0.457 nan 8.230 nan 0.000 0.425 84 V N 6.663 126.613 119.914 0.062 0.000 2.461 84 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 84 V C 0.339 176.452 176.094 0.032 0.000 1.047 84 V CA -0.469 61.860 62.300 0.049 0.000 0.955 84 V CB 1.134 32.976 31.823 0.032 0.000 0.988 84 V HN 0.596 nan 8.190 nan 0.000 0.471 85 L N 4.774 126.014 121.223 0.029 0.000 2.307 85 L HA 0.879 5.219 4.340 -0.000 0.000 0.282 85 L C 0.658 177.545 176.870 0.028 0.000 1.051 85 L CA 0.009 54.868 54.840 0.033 0.000 0.804 85 L CB 1.360 43.441 42.059 0.036 0.000 1.197 85 L HN 0.787 nan 8.230 nan 0.000 0.431 86 G N 0.740 109.563 108.800 0.037 0.000 2.692 86 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 86 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 86 G C -0.891 174.041 174.900 0.053 0.000 1.423 86 G CA -0.553 44.575 45.100 0.047 0.000 0.843 86 G HN 0.728 nan 8.290 nan 0.000 0.486 87 G N -0.984 107.851 108.800 0.057 0.000 2.483 87 G HA2 0.483 4.443 3.960 -0.000 0.000 0.248 87 G HA3 0.483 4.443 3.960 -0.000 0.000 0.248 87 G C -0.212 174.721 174.900 0.054 0.000 1.248 87 G CA -0.416 44.714 45.100 0.051 0.000 0.838 87 G HN 0.591 nan 8.290 nan 0.000 0.566 88 I N 3.044 123.641 120.570 0.044 0.000 2.460 88 I HA 0.202 4.372 4.170 -0.000 0.000 0.277 88 I C -1.562 174.575 176.117 0.033 0.000 1.057 88 I CA -1.508 59.817 61.300 0.041 0.000 1.179 88 I CB 2.185 40.207 38.000 0.037 0.000 1.329 88 I HN 0.370 nan 8.210 nan 0.000 0.478 89 P HA 0.179 nan 4.420 nan 0.000 0.241 89 P C 0.525 177.837 177.300 0.020 0.000 1.191 89 P CA 0.275 63.389 63.100 0.024 0.000 0.771 89 P CB 0.496 32.210 31.700 0.022 0.000 0.929 90 G N -2.571 106.242 108.800 0.022 0.000 2.356 90 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 90 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 90 G C -1.444 173.469 174.900 0.021 0.000 1.423 90 G CA -0.450 44.661 45.100 0.018 0.000 0.806 90 G HN 0.116 nan 8.290 nan 0.000 0.527 91 Q N -0.698 119.113 119.800 0.018 0.000 2.263 91 Q HA 0.518 4.858 4.340 -0.000 0.000 0.289 91 Q C 1.576 177.589 176.000 0.022 0.000 1.061 91 Q CA 1.285 57.099 55.803 0.019 0.000 0.927 91 Q CB 0.254 29.002 28.738 0.016 0.000 1.154 91 Q HN 2.842 nan 8.270 nan 0.000 0.378 92 G N 1.098 109.913 108.800 0.026 0.000 2.184 92 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 92 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 92 G C 0.085 175.008 174.900 0.038 0.000 0.975 92 G CA 0.359 45.477 45.100 0.030 0.000 0.642 92 G HN 1.002 nan 8.290 nan 0.000 0.536 93 D N -0.144 120.279 120.400 0.039 0.000 2.256 93 D HA 0.652 5.292 4.640 -0.000 0.000 0.246 93 D C -0.324 176.015 176.300 0.065 0.000 1.042 93 D CA -0.378 53.651 54.000 0.047 0.000 0.841 93 D CB 1.901 42.720 40.800 0.032 0.000 1.223 93 D HN 0.287 nan 8.370 nan 0.000 0.470 94 V N 3.261 123.236 119.914 0.101 0.000 2.733 94 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 94 V C -0.442 175.777 176.094 0.209 0.000 1.084 94 V CA -0.888 61.491 62.300 0.131 0.000 0.905 94 V CB 2.106 34.004 31.823 0.126 0.000 1.010 94 V HN 0.393 nan 8.190 nan 0.000 0.424 95 V N 5.805 125.819 119.914 0.166 0.000 2.347 95 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 95 V C 0.119 176.322 176.094 0.182 0.000 1.021 95 V CA -0.487 61.939 62.300 0.211 0.000 0.847 95 V CB 1.534 33.425 31.823 0.112 0.000 0.990 95 V HN 0.663 nan 8.190 nan 0.000 0.444 96 L N 5.516 126.875 121.223 0.227 0.000 2.456 96 L HA 0.272 4.611 4.340 -0.000 0.000 0.272 96 L C 0.155 177.065 176.870 0.066 0.000 1.189 96 L CA -0.050 54.824 54.840 0.057 0.000 0.846 96 L CB 0.441 42.429 42.059 -0.119 0.000 1.111 96 L HN 0.426 nan 8.230 nan 0.000 0.475 97 L N 3.556 124.802 121.223 0.038 0.000 2.417 97 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 97 L C 0.091 176.980 176.870 0.030 0.000 1.158 97 L CA -0.162 54.701 54.840 0.039 0.000 0.819 97 L CB 0.731 42.812 42.059 0.038 0.000 1.112 97 L HN 0.688 nan 8.230 nan 0.000 0.458 98 Q N 1.519 121.339 119.800 0.033 0.000 2.462 98 Q HA 0.621 4.961 4.340 -0.000 0.000 0.285 98 Q C -2.830 173.186 176.000 0.027 0.000 1.035 98 Q CA -1.997 53.822 55.803 0.027 0.000 0.799 98 Q CB 1.436 30.191 28.738 0.029 0.000 1.452 98 Q HN 0.284 nan 8.270 nan 0.000 0.404 99 P HA 0.061 nan 4.420 nan 0.000 0.272 99 P C -0.277 177.035 177.300 0.019 0.000 1.223 99 P CA -0.169 62.945 63.100 0.023 0.000 0.784 99 P CB 0.507 32.219 31.700 0.021 0.000 0.923 100 D N 0.518 120.928 120.400 0.018 0.000 2.378 100 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 100 D C 0.166 176.473 176.300 0.013 0.000 1.012 100 D CA 0.739 54.748 54.000 0.016 0.000 0.905 100 D CB 0.002 40.810 40.800 0.014 0.000 0.895 100 D HN 0.649 nan 8.370 nan 0.000 0.532 101 Q N -1.743 118.064 119.800 0.012 0.000 2.575 101 Q HA 0.545 4.885 4.340 -0.000 0.000 0.290 101 Q C -3.172 172.834 176.000 0.009 0.000 0.963 101 Q CA -2.089 53.720 55.803 0.010 0.000 0.783 101 Q CB 0.819 29.562 28.738 0.009 0.000 1.467 101 Q HN -0.261 nan 8.270 nan 0.000 0.402 102 P HA 0.075 nan 4.420 nan 0.000 0.262 102 P C -0.807 176.497 177.300 0.006 0.000 1.199 102 P CA -0.102 63.001 63.100 0.005 0.000 0.763 102 P CB 0.582 32.283 31.700 0.002 0.000 0.790 103 V N 1.967 121.885 119.914 0.008 0.000 2.864 103 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 103 V C -2.667 173.432 176.094 0.009 0.000 1.073 103 V CA -3.207 59.099 62.300 0.010 0.000 0.956 103 V CB 1.472 33.304 31.823 0.016 0.000 1.023 103 V HN 0.232 nan 8.190 nan 0.000 0.435 104 P HA 0.105 nan 4.420 nan 0.000 0.266 104 P C -0.464 176.847 177.300 0.018 0.000 1.193 104 P CA 0.183 63.289 63.100 0.011 0.000 0.770 104 P CB 0.177 31.884 31.700 0.013 0.000 0.836 105 N N 1.477 120.185 118.700 0.013 0.000 2.454 105 N HA 0.212 4.952 4.740 -0.000 0.000 0.254 105 N C 1.538 177.092 175.510 0.073 0.000 1.228 105 N CA 1.404 54.471 53.050 0.027 0.000 0.900 105 N CB 0.112 38.595 38.487 -0.006 0.000 1.089 105 N HN 0.745 nan 8.380 nan 0.000 0.449 106 G N 0.722 109.606 108.800 0.140 0.000 2.175 106 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 106 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 106 G C 0.175 175.119 174.900 0.072 0.000 0.982 106 G CA 0.273 45.453 45.100 0.133 0.000 0.641 106 G HN 0.611 nan 8.290 nan 0.000 0.527 107 T N 1.470 116.061 114.554 0.062 0.000 2.871 107 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 107 T C 0.589 175.311 174.700 0.037 0.000 0.998 107 T CA 0.900 63.024 62.100 0.041 0.000 1.162 107 T CB 1.146 70.036 68.868 0.037 0.000 0.947 107 T HN 0.532 nan 8.240 nan 0.000 0.536 108 K N 2.368 122.780 120.400 0.020 0.000 2.118 108 K HA 0.413 4.733 4.320 -0.000 0.000 0.264 108 K C -0.556 176.062 176.600 0.030 0.000 1.000 108 K CA -0.693 55.598 56.287 0.007 0.000 0.929 108 K CB 0.444 32.937 32.500 -0.012 0.000 1.021 108 K HN 0.315 nan 8.250 nan 0.000 0.463 109 I N 2.170 122.762 120.570 0.037 0.000 2.359 109 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 109 I C 0.461 176.697 176.117 0.199 0.000 0.987 109 I CA 0.220 61.579 61.300 0.099 0.000 1.225 109 I CB 1.499 39.561 38.000 0.104 0.000 1.366 109 I HN 0.753 nan 8.210 nan 0.000 0.466 110 G N 0.000 108.926 108.800 0.210 0.000 5.446 110 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 110 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 110 G CA 0.000 45.261 45.100 0.267 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925