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 2r5q_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.521 120.336 119.800 0.025 0.000 2.321 2 Q HA 0.697 5.034 4.340 -0.006 0.000 0.270 2 Q C -1.423 174.598 176.000 0.035 0.000 1.032 2 Q CA -0.668 55.153 55.803 0.030 0.000 0.784 2 Q CB 1.498 30.258 28.738 0.036 0.000 1.264 2 Q HN 0.392 nan 8.270 nan 0.000 0.448 3 I N 3.666 124.254 120.570 0.030 0.000 2.378 3 I HA 0.296 4.463 4.170 -0.006 0.000 0.291 3 I C 0.371 176.505 176.117 0.027 0.000 0.992 3 I CA -0.699 60.620 61.300 0.031 0.000 1.154 3 I CB 1.990 40.000 38.000 0.018 0.000 1.315 3 I HN 0.724 nan 8.210 nan 0.000 0.448 4 T N 3.769 118.358 114.554 0.057 0.000 2.874 4 T HA 0.471 4.818 4.350 -0.006 0.000 0.281 4 T C 0.508 175.182 174.700 -0.042 0.000 0.994 4 T CA -0.651 61.474 62.100 0.042 0.000 1.015 4 T CB 1.343 70.353 68.868 0.238 0.000 1.028 4 T HN 0.477 nan 8.240 nan 0.000 0.523 5 L N -0.065 121.012 121.223 -0.245 0.000 2.818 5 L HA 0.310 4.647 4.340 -0.006 0.000 0.243 5 L C 1.147 177.830 176.870 -0.311 0.000 1.185 5 L CA -0.548 54.135 54.840 -0.263 0.000 0.988 5 L CB -0.293 41.586 42.059 -0.299 0.000 1.292 5 L HN 0.766 nan 8.230 nan 0.000 0.519 6 W N 1.912 123.206 121.300 -0.010 0.000 2.421 6 W HA -0.113 4.543 4.660 -0.007 0.000 0.270 6 W C 1.250 177.763 176.519 -0.011 0.000 1.233 6 W CA 0.501 57.840 57.345 -0.010 0.000 1.226 6 W CB 0.046 29.502 29.460 -0.007 0.000 1.121 6 W HN 0.145 nan 8.180 nan 0.000 0.579 7 K N -0.613 119.871 120.400 0.140 0.000 2.480 7 K HA 0.527 4.844 4.320 -0.006 0.000 0.258 7 K C -0.344 176.270 176.600 0.025 0.000 0.990 7 K CA -1.113 55.222 56.287 0.080 0.000 0.857 7 K CB 1.028 33.581 32.500 0.089 0.000 1.384 7 K HN -0.278 nan 8.250 nan 0.000 0.446 8 R N 1.415 121.922 120.500 0.012 0.000 2.537 8 R HA 0.047 4.383 4.340 -0.006 0.000 0.281 8 R C -1.912 174.388 176.300 -0.001 0.000 0.988 8 R CA -1.024 55.072 56.100 -0.005 0.000 1.077 8 R CB -0.183 30.114 30.300 -0.005 0.000 0.932 8 R HN 0.470 nan 8.270 nan 0.000 0.409 9 P HA 0.080 nan 4.420 nan 0.000 0.252 9 P C -0.663 176.635 177.300 -0.003 0.000 1.727 9 P CA 0.179 63.276 63.100 -0.005 0.000 1.134 9 P CB 0.201 31.893 31.700 -0.014 0.000 1.876 10 L N 3.619 124.843 121.223 0.002 0.000 2.312 10 L HA 0.553 4.889 4.340 -0.006 0.000 0.281 10 L C 0.867 177.738 176.870 0.002 0.000 1.070 10 L CA -0.874 53.966 54.840 0.000 0.000 0.805 10 L CB 1.598 43.658 42.059 0.001 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.824 119.090 119.914 -0.000 0.000 3.130 11 V HA 0.599 4.715 4.120 -0.006 0.000 0.310 11 V C -0.217 175.876 176.094 -0.002 0.000 1.158 11 V CA -0.702 61.599 62.300 0.001 0.000 1.029 11 V CB 1.923 33.746 31.823 0.001 0.000 1.057 11 V HN 0.658 nan 8.190 nan 0.000 0.436 12 S N 2.618 118.317 115.700 -0.002 0.000 2.525 12 S HA 0.811 5.277 4.470 -0.006 0.000 0.278 12 S C -0.158 174.439 174.600 -0.005 0.000 1.234 12 S CA -0.375 57.823 58.200 -0.004 0.000 1.058 12 S CB 0.656 63.855 63.200 -0.003 0.000 0.983 12 S HN 1.026 nan 8.310 nan 0.000 0.495 13 I N -0.234 120.332 120.570 -0.008 0.000 2.969 13 I HA 0.705 4.872 4.170 -0.006 0.000 0.307 13 I C -1.009 175.100 176.117 -0.012 0.000 1.149 13 I CA -1.123 60.171 61.300 -0.009 0.000 1.008 13 I CB 2.196 40.189 38.000 -0.010 0.000 1.232 13 I HN 0.428 nan 8.210 nan 0.000 0.435 14 K N 3.815 124.208 120.400 -0.012 0.000 2.413 14 K HA 0.736 5.053 4.320 -0.006 0.000 0.257 14 K C -2.072 174.516 176.600 -0.020 0.000 0.946 14 K CA -0.655 55.623 56.287 -0.015 0.000 0.823 14 K CB 2.322 34.815 32.500 -0.012 0.000 1.109 14 K HN 0.663 nan 8.250 nan 0.000 0.427 15 V N 3.129 123.027 119.914 -0.028 0.000 2.888 15 V HA 0.606 4.722 4.120 -0.006 0.000 0.309 15 V C 0.239 176.303 176.094 -0.050 0.000 1.114 15 V CA 0.509 62.786 62.300 -0.038 0.000 0.940 15 V CB 1.595 33.392 31.823 -0.043 0.000 1.021 15 V HN 1.008 nan 8.190 nan 0.000 0.426 16 G N 3.912 112.676 108.800 -0.059 0.000 2.341 16 G HA2 0.025 3.981 3.960 -0.006 0.000 0.292 16 G HA3 0.025 3.981 3.960 -0.006 0.000 0.292 16 G C 1.488 176.359 174.900 -0.049 0.000 1.021 16 G CA 1.202 46.260 45.100 -0.069 0.000 0.905 16 G HN 2.710 nan 8.290 nan 0.000 0.508 17 G N -2.190 106.589 108.800 -0.035 0.000 2.168 17 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.263 17 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.263 17 G C 0.221 175.106 174.900 -0.025 0.000 0.977 17 G CA 1.299 46.383 45.100 -0.026 0.000 0.659 17 G HN 1.164 nan 8.290 nan 0.000 0.533 18 Q N -0.569 119.214 119.800 -0.029 0.000 2.348 18 Q HA 0.678 5.015 4.340 -0.006 0.000 0.271 18 Q C -0.109 175.878 176.000 -0.023 0.000 1.067 18 Q CA -1.154 54.633 55.803 -0.026 0.000 0.839 18 Q CB 1.825 30.544 28.738 -0.031 0.000 1.354 18 Q HN 0.189 nan 8.270 nan 0.000 0.447 19 I N 1.959 122.518 120.570 -0.018 0.000 2.365 19 I HA 0.388 4.554 4.170 -0.006 0.000 0.291 19 I C -0.043 176.064 176.117 -0.016 0.000 1.004 19 I CA -0.024 61.267 61.300 -0.015 0.000 1.311 19 I CB 0.619 38.612 38.000 -0.012 0.000 1.401 19 I HN 0.537 nan 8.210 nan 0.000 0.491 20 K N 3.674 124.065 120.400 -0.016 0.000 2.495 20 K HA 0.437 4.754 4.320 -0.006 0.000 0.268 20 K C -0.909 175.683 176.600 -0.013 0.000 1.008 20 K CA -0.869 55.409 56.287 -0.016 0.000 0.882 20 K CB 2.680 35.168 32.500 -0.021 0.000 1.443 20 K HN 0.479 nan 8.250 nan 0.000 0.447 21 E N 0.765 120.958 120.200 -0.012 0.000 2.175 21 E HA 0.568 4.914 4.350 -0.006 0.000 0.278 21 E C -1.561 175.033 176.600 -0.011 0.000 0.969 21 E CA -0.544 55.850 56.400 -0.009 0.000 0.796 21 E CB 1.479 31.174 29.700 -0.008 0.000 1.104 21 E HN 0.616 nan 8.360 nan 0.000 0.395 22 A N 3.773 126.587 122.820 -0.009 0.000 2.527 22 A HA 0.593 4.910 4.320 -0.006 0.000 0.293 22 A C -1.771 175.807 177.584 -0.009 0.000 1.117 22 A CA -0.769 51.262 52.037 -0.010 0.000 0.723 22 A CB 1.363 20.357 19.000 -0.011 0.000 1.313 22 A HN 0.547 nan 8.150 nan 0.000 0.411 23 L N 1.112 122.328 121.223 -0.011 0.000 2.287 23 L HA 0.545 4.882 4.340 -0.006 0.000 0.287 23 L C -0.857 176.006 176.870 -0.013 0.000 1.022 23 L CA -0.321 54.512 54.840 -0.013 0.000 0.814 23 L CB 0.965 43.014 42.059 -0.016 0.000 1.217 23 L HN 0.599 nan 8.230 nan 0.000 0.420 24 L N 4.995 126.211 121.223 -0.012 0.000 2.456 24 L HA 0.226 4.562 4.340 -0.006 0.000 0.277 24 L C -0.371 176.489 176.870 -0.018 0.000 1.124 24 L CA 0.118 54.951 54.840 -0.012 0.000 0.880 24 L CB 0.121 42.175 42.059 -0.009 0.000 1.192 24 L HN 0.605 nan 8.230 nan 0.000 0.463 25 D N 2.266 122.656 120.400 -0.017 0.000 2.446 25 D HA 0.095 4.731 4.640 -0.006 0.000 0.251 25 D C 1.204 177.492 176.300 -0.019 0.000 1.137 25 D CA -0.362 53.625 54.000 -0.022 0.000 0.890 25 D CB 1.398 42.185 40.800 -0.022 0.000 1.071 25 D HN 0.578 nan 8.370 nan 0.000 0.528 26 T N -0.351 114.189 114.554 -0.022 0.000 3.072 26 T HA 0.026 4.372 4.350 -0.006 0.000 0.266 26 T C 1.599 176.287 174.700 -0.020 0.000 1.127 26 T CA 0.592 62.682 62.100 -0.017 0.000 1.107 26 T CB 0.103 68.960 68.868 -0.018 0.000 0.910 26 T HN 0.285 nan 8.240 nan 0.000 0.513 27 G N 0.412 109.195 108.800 -0.028 0.000 3.141 27 G HA2 0.549 4.505 3.960 -0.006 0.000 0.218 27 G HA3 0.549 4.505 3.960 -0.006 0.000 0.218 27 G C 0.285 175.168 174.900 -0.029 0.000 1.170 27 G CA -0.004 45.077 45.100 -0.031 0.000 0.769 27 G HN 0.816 nan 8.290 nan 0.000 0.546 28 A N 0.097 122.904 122.820 -0.022 0.000 2.343 28 A HA 0.574 4.891 4.320 -0.006 0.000 0.316 28 A C 0.457 178.037 177.584 -0.008 0.000 1.104 28 A CA -0.567 51.459 52.037 -0.018 0.000 0.768 28 A CB 1.216 20.206 19.000 -0.018 0.000 1.213 28 A HN 0.039 nan 8.150 nan 0.000 0.456 29 D N 0.774 121.172 120.400 -0.003 0.000 2.234 29 D HA -0.011 4.626 4.640 -0.006 0.000 0.205 29 D C -0.159 176.148 176.300 0.012 0.000 0.962 29 D CA 1.228 55.232 54.000 0.007 0.000 0.855 29 D CB 0.325 41.132 40.800 0.013 0.000 0.951 29 D HN 0.652 nan 8.370 nan 0.000 0.500 30 D N 0.035 120.442 120.400 0.011 0.000 2.414 30 D HA 0.265 4.902 4.640 -0.006 0.000 0.241 30 D C -0.329 175.980 176.300 0.013 0.000 1.008 30 D CA -0.351 53.660 54.000 0.018 0.000 1.001 30 D CB 1.647 42.464 40.800 0.027 0.000 1.277 30 D HN -0.291 nan 8.370 nan 0.000 0.538 31 T N 0.616 115.181 114.554 0.019 0.000 2.758 31 T HA 0.412 4.759 4.350 -0.006 0.000 0.285 31 T C -0.530 174.180 174.700 0.017 0.000 0.981 31 T CA -0.515 61.593 62.100 0.014 0.000 0.965 31 T CB 1.102 69.980 68.868 0.016 0.000 0.927 31 T HN 0.150 nan 8.240 nan 0.000 0.448 32 V N 5.743 125.661 119.914 0.007 0.000 2.709 32 V HA 0.759 4.875 4.120 -0.006 0.000 0.308 32 V C -1.363 174.727 176.094 -0.007 0.000 1.062 32 V CA -0.809 61.495 62.300 0.006 0.000 0.901 32 V CB 1.486 33.312 31.823 0.005 0.000 1.003 32 V HN 0.849 nan 8.190 nan 0.000 0.425 33 I N 5.175 125.737 120.570 -0.013 0.000 2.730 33 I HA 0.456 4.623 4.170 -0.006 0.000 0.298 33 I C 0.126 176.222 176.117 -0.035 0.000 1.089 33 I CA -0.714 60.570 61.300 -0.027 0.000 1.041 33 I CB 2.223 40.200 38.000 -0.038 0.000 1.235 33 I HN 0.811 nan 8.210 nan 0.000 0.423 34 E N 3.258 123.437 120.200 -0.035 0.000 2.461 34 E HA -0.057 4.289 4.350 -0.006 0.000 0.263 34 E C -0.327 176.242 176.600 -0.052 0.000 1.143 34 E CA -0.528 55.849 56.400 -0.038 0.000 0.994 34 E CB 0.518 30.198 29.700 -0.033 0.000 0.973 34 E HN 0.420 nan 8.360 nan 0.000 0.457 35 E N 1.335 121.503 120.200 -0.053 0.000 2.652 35 E HA 0.077 4.423 4.350 -0.006 0.000 0.255 35 E C -0.839 175.717 176.600 -0.073 0.000 0.952 35 E CA 0.637 56.997 56.400 -0.067 0.000 0.947 35 E CB 0.090 29.756 29.700 -0.056 0.000 0.912 35 E HN 0.524 nan 8.360 nan 0.000 0.489 36 I N 2.214 122.723 120.570 -0.102 0.000 2.984 36 I HA 0.526 4.692 4.170 -0.006 0.000 0.303 36 I C -1.510 174.517 176.117 -0.150 0.000 1.381 36 I CA -0.915 60.319 61.300 -0.109 0.000 0.988 36 I CB 1.736 39.670 38.000 -0.110 0.000 1.307 36 I HN 0.581 nan 8.210 nan 0.000 0.460 37 A N 7.001 129.746 122.820 -0.125 0.000 2.269 37 A HA 0.704 5.021 4.320 -0.006 0.000 0.302 37 A C -1.151 176.324 177.584 -0.181 0.000 1.266 37 A CA -0.229 51.730 52.037 -0.129 0.000 0.894 37 A CB 0.030 18.991 19.000 -0.067 0.000 1.147 37 A HN 0.573 nan 8.150 nan 0.000 0.537 38 L N 4.370 125.411 121.223 -0.302 0.000 2.354 38 L HA 0.554 4.891 4.340 -0.006 0.000 0.269 38 L C -1.895 174.890 176.870 -0.141 0.000 1.005 38 L CA -1.945 52.684 54.840 -0.351 0.000 0.819 38 L CB 2.368 43.951 42.059 -0.794 0.000 1.311 38 L HN 0.587 nan 8.230 nan 0.000 0.423 39 P HA 0.467 nan 4.420 nan 0.000 0.276 39 P C -0.078 177.355 177.300 0.221 0.000 1.252 39 P CA 0.136 63.294 63.100 0.097 0.000 0.802 39 P CB 1.460 33.194 31.700 0.056 0.000 1.035 40 G N 0.716 109.639 108.800 0.205 0.000 2.685 40 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.387 40 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.387 40 G C -0.927 174.116 174.900 0.239 0.000 1.324 40 G CA -0.860 44.363 45.100 0.205 0.000 0.878 40 G HN 0.730 nan 8.290 nan 0.000 0.527 41 R N -0.103 120.470 120.500 0.122 0.000 2.457 41 R HA 0.592 4.928 4.340 -0.006 0.000 0.284 41 R C 0.407 176.676 176.300 -0.052 0.000 1.024 41 R CA -0.276 55.832 56.100 0.013 0.000 1.025 41 R CB 1.105 31.360 30.300 -0.075 0.000 1.063 41 R HN 0.704 nan 8.270 nan 0.000 0.493 42 W N 1.048 122.165 121.300 -0.305 0.000 2.762 42 W HA 0.586 5.245 4.660 -0.003 0.000 0.355 42 W C -1.138 175.224 176.519 -0.262 0.000 1.124 42 W CA -1.128 55.917 57.345 -0.500 0.000 1.141 42 W CB 0.517 29.410 29.460 -0.946 0.000 1.432 42 W HN 0.312 nan 8.180 nan 0.000 0.586 43 K N 1.869 122.283 120.400 0.024 0.000 2.318 43 K HA 0.447 4.763 4.320 -0.006 0.000 0.249 43 K C -2.437 174.280 176.600 0.194 0.000 0.942 43 K CA -1.778 54.490 56.287 -0.030 0.000 0.808 43 K CB 2.420 34.905 32.500 -0.026 0.000 1.189 43 K HN 0.078 nan 8.250 nan 0.000 0.428 44 P HA 0.119 nan 4.420 nan 0.000 0.274 44 P C -1.259 176.121 177.300 0.134 0.000 1.231 44 P CA -0.221 63.013 63.100 0.222 0.000 0.790 44 P CB 0.961 32.736 31.700 0.126 0.000 0.951 45 K N 1.661 122.139 120.400 0.129 0.000 2.578 45 K HA 0.454 4.770 4.320 -0.006 0.000 0.269 45 K C -1.148 175.512 176.600 0.100 0.000 0.941 45 K CA -0.649 55.695 56.287 0.096 0.000 0.847 45 K CB 1.458 34.012 32.500 0.091 0.000 1.397 45 K HN 0.324 nan 8.250 nan 0.000 0.422 46 M N 5.368 125.033 119.600 0.108 0.000 2.294 46 M HA 0.460 4.936 4.480 -0.006 0.000 0.335 46 M C -0.364 176.079 176.300 0.237 0.000 1.079 46 M CA -0.749 54.652 55.300 0.168 0.000 0.982 46 M CB 0.945 33.619 32.600 0.122 0.000 1.651 46 M HN 0.581 nan 8.290 nan 0.000 0.437 47 I N -0.456 120.258 120.570 0.240 0.000 2.466 47 I HA 0.776 4.942 4.170 -0.006 0.000 0.289 47 I C 0.081 176.185 176.117 -0.022 0.000 1.026 47 I CA -0.852 60.532 61.300 0.140 0.000 1.078 47 I CB 2.037 40.067 38.000 0.050 0.000 1.249 47 I HN 0.695 nan 8.210 nan 0.000 0.429 48 G N 4.165 112.743 108.800 -0.370 0.000 2.356 48 G HA2 0.571 4.527 3.960 -0.006 0.000 0.312 48 G HA3 0.571 4.527 3.960 -0.006 0.000 0.312 48 G C 0.146 174.713 174.900 -0.554 0.000 1.096 48 G CA -0.272 44.133 45.100 -1.159 0.000 0.950 48 G HN 0.992 nan 8.290 nan 0.000 0.428 49 G N 1.370 109.938 108.800 -0.386 0.000 2.574 49 G HA2 0.335 4.291 3.960 -0.006 0.000 0.248 49 G HA3 0.335 4.291 3.960 -0.006 0.000 0.248 49 G C 1.028 175.807 174.900 -0.202 0.000 1.422 49 G CA -0.474 44.495 45.100 -0.219 0.000 1.051 49 G HN 0.522 nan 8.290 nan 0.000 0.560 50 I N -0.150 120.345 120.570 -0.125 0.000 2.439 50 I HA 0.134 4.301 4.170 -0.006 0.000 0.251 50 I C 2.277 178.345 176.117 -0.081 0.000 1.139 50 I CA 1.623 62.866 61.300 -0.095 0.000 1.438 50 I CB 0.046 38.008 38.000 -0.065 0.000 1.085 50 I HN 0.389 nan 8.210 nan 0.000 0.427 51 G N -0.254 108.500 108.800 -0.075 0.000 3.371 51 G HA2 0.527 4.483 3.960 -0.006 0.000 0.248 51 G HA3 0.527 4.483 3.960 -0.006 0.000 0.248 51 G C 0.549 175.427 174.900 -0.038 0.000 1.161 51 G CA 0.293 45.366 45.100 -0.046 0.000 0.796 51 G HN 0.772 nan 8.290 nan 0.000 0.539 52 G N -0.733 108.010 108.800 -0.095 0.000 2.373 52 G HA2 0.101 4.058 3.960 -0.006 0.000 0.634 52 G HA3 0.101 4.058 3.960 -0.006 0.000 0.634 52 G C -0.750 174.056 174.900 -0.155 0.000 1.267 52 G CA -1.133 43.937 45.100 -0.050 0.000 1.008 52 G HN 0.173 nan 8.290 nan 0.000 0.497 53 F N 0.443 120.395 119.950 0.004 0.000 2.408 53 F HA 0.850 5.374 4.527 -0.006 0.000 0.325 53 F C 1.268 177.071 175.800 0.006 0.000 1.082 53 F CA 0.015 58.018 58.000 0.005 0.000 1.032 53 F CB 1.451 40.456 39.000 0.008 0.000 1.259 53 F HN 0.696 nan 8.300 nan 0.000 0.503 54 I N -1.186 119.506 120.570 0.203 0.000 3.195 54 I HA 0.545 4.711 4.170 -0.006 0.000 0.313 54 I C -1.642 174.543 176.117 0.113 0.000 1.237 54 I CA -1.316 60.054 61.300 0.116 0.000 0.963 54 I CB 2.587 40.621 38.000 0.057 0.000 1.278 54 I HN 0.444 nan 8.210 nan 0.000 0.460 55 K N 2.620 123.065 120.400 0.075 0.000 2.164 55 K HA 0.761 5.078 4.320 -0.006 0.000 0.258 55 K C -0.782 175.843 176.600 0.041 0.000 0.951 55 K CA -0.586 55.743 56.287 0.070 0.000 0.844 55 K CB 2.569 35.109 32.500 0.067 0.000 1.099 55 K HN 0.744 nan 8.250 nan 0.000 0.435 56 V N -1.298 118.643 119.914 0.045 0.000 3.078 56 V HA 0.574 4.691 4.120 -0.006 0.000 0.311 56 V C -0.751 175.346 176.094 0.004 0.000 1.138 56 V CA -1.430 60.875 62.300 0.009 0.000 1.007 56 V CB 1.860 33.700 31.823 0.028 0.000 1.045 56 V HN 0.760 nan 8.190 nan 0.000 0.432 57 R N 1.722 122.168 120.500 -0.090 0.000 2.297 57 R HA 0.453 4.790 4.340 -0.006 0.000 0.308 57 R C -0.526 175.790 176.300 0.027 0.000 1.029 57 R CA -0.388 55.616 56.100 -0.160 0.000 0.929 57 R CB 1.488 31.372 30.300 -0.694 0.000 1.046 57 R HN 0.886 nan 8.270 nan 0.000 0.461 58 Q N 3.469 123.307 119.800 0.062 0.000 2.340 58 Q HA 0.209 4.545 4.340 -0.006 0.000 0.259 58 Q C -1.462 174.514 176.000 -0.040 0.000 0.964 58 Q CA -0.481 55.365 55.803 0.072 0.000 0.900 58 Q CB 0.719 29.505 28.738 0.081 0.000 1.228 58 Q HN 0.476 nan 8.270 nan 0.000 0.449 59 Y N 1.930 122.295 120.300 0.108 0.000 2.387 59 Y HA 0.369 4.918 4.550 -0.002 0.000 0.336 59 Y C -0.093 175.848 175.900 0.069 0.000 1.067 59 Y CA -0.795 57.367 58.100 0.103 0.000 1.114 59 Y CB 1.496 40.001 38.460 0.075 0.000 1.208 59 Y HN 0.554 nan 8.280 nan 0.000 0.458 60 D N 1.278 121.791 120.400 0.188 0.000 2.272 60 D HA 0.176 4.813 4.640 -0.006 0.000 0.247 60 D C -0.370 175.995 176.300 0.108 0.000 0.990 60 D CA -0.608 53.463 54.000 0.119 0.000 0.931 60 D CB 1.657 42.502 40.800 0.075 0.000 1.195 60 D HN 0.649 nan 8.370 nan 0.000 0.477 61 Q N 0.219 120.065 119.800 0.075 0.000 2.463 61 Q HA -0.172 4.164 4.340 -0.006 0.000 0.299 61 Q C -0.997 175.038 176.000 0.058 0.000 1.353 61 Q CA 0.287 56.124 55.803 0.058 0.000 0.828 61 Q CB -0.650 28.118 28.738 0.051 0.000 1.157 61 Q HN 0.338 nan 8.270 nan 0.000 0.436 62 I N 1.453 122.058 120.570 0.059 0.000 2.385 62 I HA 0.322 4.488 4.170 -0.006 0.000 0.294 62 I C 0.925 177.054 176.117 0.020 0.000 0.988 62 I CA -0.486 60.837 61.300 0.039 0.000 1.265 62 I CB 1.147 39.166 38.000 0.032 0.000 1.388 62 I HN 0.223 nan 8.210 nan 0.000 0.480 63 I N 6.758 127.334 120.570 0.009 0.000 2.428 63 I HA 0.377 4.543 4.170 -0.006 0.000 0.289 63 I C -0.106 176.009 176.117 -0.003 0.000 1.019 63 I CA -0.229 61.074 61.300 0.005 0.000 1.351 63 I CB 0.929 38.932 38.000 0.004 0.000 1.412 63 I HN 0.320 nan 8.210 nan 0.000 0.513 64 I N 5.390 125.959 120.570 -0.001 0.000 2.644 64 I HA 0.249 4.415 4.170 -0.006 0.000 0.291 64 I C -0.738 175.377 176.117 -0.003 0.000 1.180 64 I CA -0.658 60.639 61.300 -0.005 0.000 1.040 64 I CB 2.209 40.207 38.000 -0.004 0.000 1.255 64 I HN 0.539 nan 8.210 nan 0.000 0.422 65 E N 6.923 127.120 120.200 -0.005 0.000 2.174 65 E HA 0.659 5.006 4.350 -0.006 0.000 0.282 65 E C -1.054 175.545 176.600 -0.003 0.000 0.992 65 E CA -0.459 55.940 56.400 -0.003 0.000 0.803 65 E CB 2.086 31.784 29.700 -0.003 0.000 1.090 65 E HN 0.389 nan 8.360 nan 0.000 0.396 66 I N 1.364 121.934 120.570 -0.000 0.000 2.571 66 I HA 0.148 4.315 4.170 -0.006 0.000 0.289 66 I C -0.460 175.658 176.117 0.002 0.000 1.115 66 I CA -1.064 60.236 61.300 0.000 0.000 1.045 66 I CB 1.831 39.831 38.000 0.001 0.000 1.238 66 I HN 0.680 nan 8.210 nan 0.000 0.424 67 C N 4.822 124.123 119.300 0.002 0.000 3.896 67 C HA -0.119 4.338 4.460 -0.006 0.000 0.300 67 C C 1.630 176.622 174.990 0.004 0.000 1.322 67 C CA 0.497 59.517 59.018 0.004 0.000 2.130 67 C CB -2.639 25.104 27.740 0.005 0.000 1.363 67 C HN 1.422 nan 8.230 nan 0.000 0.642 68 G N 0.359 109.161 108.800 0.003 0.000 2.269 68 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.277 68 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.277 68 G C -0.016 174.886 174.900 0.003 0.000 1.008 68 G CA 1.321 46.422 45.100 0.003 0.000 0.774 68 G HN 0.825 nan 8.290 nan 0.000 0.511 69 K N -1.067 119.335 120.400 0.003 0.000 2.395 69 K HA 0.645 4.962 4.320 -0.006 0.000 0.245 69 K C -0.252 176.350 176.600 0.003 0.000 1.017 69 K CA -0.964 55.326 56.287 0.004 0.000 0.852 69 K CB 1.766 34.269 32.500 0.005 0.000 1.311 69 K HN 0.049 nan 8.250 nan 0.000 0.452 70 K N 0.648 121.051 120.400 0.004 0.000 2.324 70 K HA 0.610 4.927 4.320 -0.006 0.000 0.253 70 K C -1.444 175.159 176.600 0.006 0.000 0.932 70 K CA -0.674 55.616 56.287 0.004 0.000 0.799 70 K CB 2.099 34.601 32.500 0.004 0.000 1.154 70 K HN 0.668 nan 8.250 nan 0.000 0.425 71 A N 3.694 126.518 122.820 0.006 0.000 2.371 71 A HA 0.701 5.018 4.320 -0.006 0.000 0.311 71 A C -0.871 176.720 177.584 0.011 0.000 1.068 71 A CA -0.746 51.296 52.037 0.009 0.000 0.744 71 A CB 0.630 19.635 19.000 0.009 0.000 1.239 71 A HN 0.708 nan 8.150 nan 0.000 0.435 72 I N 2.537 123.116 120.570 0.015 0.000 2.448 72 I HA 0.609 4.776 4.170 -0.006 0.000 0.281 72 I C 0.525 176.657 176.117 0.024 0.000 1.027 72 I CA -0.074 61.238 61.300 0.019 0.000 1.111 72 I CB 1.730 39.740 38.000 0.018 0.000 1.236 72 I HN 0.875 nan 8.210 nan 0.000 0.452 73 G N 3.303 112.121 108.800 0.030 0.000 2.578 73 G HA2 0.336 4.292 3.960 -0.006 0.000 0.302 73 G HA3 0.336 4.292 3.960 -0.006 0.000 0.302 73 G C -1.058 173.874 174.900 0.052 0.000 1.243 73 G CA -0.396 44.726 45.100 0.037 0.000 0.843 73 G HN 0.240 nan 8.290 nan 0.000 0.486 74 T N 0.450 115.037 114.554 0.055 0.000 2.870 74 T HA 0.475 4.821 4.350 -0.006 0.000 0.300 74 T C -0.309 174.435 174.700 0.074 0.000 0.989 74 T CA 0.201 62.346 62.100 0.074 0.000 1.139 74 T CB 1.161 70.067 68.868 0.064 0.000 0.920 74 T HN 0.506 nan 8.240 nan 0.000 0.537 75 V N 5.174 125.152 119.914 0.106 0.000 2.525 75 V HA 0.400 4.517 4.120 -0.006 0.000 0.299 75 V C -0.238 175.940 176.094 0.140 0.000 1.034 75 V CA -0.875 61.478 62.300 0.089 0.000 0.863 75 V CB 1.667 33.521 31.823 0.051 0.000 0.999 75 V HN 0.720 nan 8.190 nan 0.000 0.423 76 L N 5.076 126.357 121.223 0.096 0.000 2.307 76 L HA 0.685 5.021 4.340 -0.006 0.000 0.282 76 L C -0.573 176.341 176.870 0.072 0.000 1.051 76 L CA -0.799 54.104 54.840 0.105 0.000 0.804 76 L CB 1.809 43.909 42.059 0.068 0.000 1.197 76 L HN 0.326 nan 8.230 nan 0.000 0.431 77 V N 1.846 121.811 119.914 0.085 0.000 2.495 77 V HA 0.921 5.038 4.120 -0.006 0.000 0.298 77 V C 0.358 176.440 176.094 -0.020 0.000 1.031 77 V CA -0.271 62.038 62.300 0.014 0.000 0.871 77 V CB 1.422 33.244 31.823 -0.001 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.432 78 G N 4.596 113.378 108.800 -0.030 0.000 2.441 78 G HA2 0.498 4.454 3.960 -0.006 0.000 0.294 78 G HA3 0.498 4.454 3.960 -0.006 0.000 0.294 78 G C -3.155 171.728 174.900 -0.029 0.000 1.393 78 G CA -0.686 44.393 45.100 -0.034 0.000 0.796 78 G HN 0.419 nan 8.290 nan 0.000 0.494 79 P HA 0.164 nan 4.420 nan 0.000 0.235 79 P C -0.019 177.272 177.300 -0.016 0.000 1.765 79 P CA 0.457 63.546 63.100 -0.019 0.000 1.034 79 P CB -0.059 31.633 31.700 -0.014 0.000 1.984 80 T N 1.905 116.448 114.554 -0.018 0.000 2.795 80 T HA 0.377 4.724 4.350 -0.006 0.000 0.282 80 T C -1.401 173.289 174.700 -0.018 0.000 0.980 80 T CA -2.090 59.999 62.100 -0.017 0.000 1.012 80 T CB 0.911 69.769 68.868 -0.017 0.000 0.936 80 T HN -0.032 nan 8.240 nan 0.000 0.457 81 P HA 0.041 nan 4.420 nan 0.000 0.218 81 P C -0.372 176.918 177.300 -0.016 0.000 1.148 81 P CA 0.599 63.689 63.100 -0.016 0.000 0.822 81 P CB 0.204 31.894 31.700 -0.017 0.000 0.784 82 V N -0.974 118.930 119.914 -0.017 0.000 3.007 82 V HA 0.261 4.378 4.120 -0.006 0.000 0.311 82 V C -0.424 175.660 176.094 -0.017 0.000 1.120 82 V CA -1.119 61.171 62.300 -0.017 0.000 0.980 82 V CB 2.242 34.055 31.823 -0.017 0.000 1.033 82 V HN -0.147 nan 8.190 nan 0.000 0.429 83 N N 2.565 121.255 118.700 -0.017 0.000 2.514 83 N HA 0.563 5.300 4.740 -0.006 0.000 0.277 83 N C -0.951 174.550 175.510 -0.015 0.000 1.126 83 N CA -0.062 52.977 53.050 -0.017 0.000 0.978 83 N CB 1.840 40.317 38.487 -0.018 0.000 1.106 83 N HN 0.531 nan 8.380 nan 0.000 0.461 84 I N 2.564 123.127 120.570 -0.013 0.000 2.465 84 I HA 0.289 4.455 4.170 -0.006 0.000 0.291 84 I C -0.368 175.744 176.117 -0.007 0.000 1.014 84 I CA -0.796 60.497 61.300 -0.012 0.000 1.093 84 I CB 1.887 39.879 38.000 -0.013 0.000 1.267 84 I HN 0.179 nan 8.210 nan 0.000 0.431 85 I N 5.673 126.238 120.570 -0.007 0.000 2.307 85 I HA 0.313 4.479 4.170 -0.006 0.000 0.287 85 I C 0.873 176.987 176.117 -0.003 0.000 1.054 85 I CA -0.049 61.248 61.300 -0.004 0.000 1.218 85 I CB 0.205 38.203 38.000 -0.004 0.000 1.398 85 I HN 0.580 nan 8.210 nan 0.000 0.475 86 G N 5.346 114.146 108.800 0.000 0.000 2.557 86 G HA2 0.315 4.271 3.960 -0.006 0.000 0.292 86 G HA3 0.315 4.271 3.960 -0.006 0.000 0.292 86 G C 0.966 175.868 174.900 0.003 0.000 1.237 86 G CA -0.515 44.585 45.100 0.000 0.000 0.978 86 G HN 0.550 nan 8.290 nan 0.000 0.498 87 R N 0.133 120.635 120.500 0.004 0.000 2.139 87 R HA -0.163 4.174 4.340 -0.006 0.000 0.243 87 R C 2.431 178.737 176.300 0.010 0.000 1.145 87 R CA 1.584 57.688 56.100 0.006 0.000 0.976 87 R CB -0.203 30.101 30.300 0.007 0.000 0.866 87 R HN 0.725 nan 8.270 nan 0.000 0.449 88 N N 0.635 119.343 118.700 0.013 0.000 2.149 88 N HA -0.194 4.542 4.740 -0.006 0.000 0.188 88 N C 1.495 177.014 175.510 0.015 0.000 1.019 88 N CA 1.562 54.622 53.050 0.016 0.000 0.857 88 N CB -0.131 38.369 38.487 0.021 0.000 0.997 88 N HN 0.176 nan 8.380 nan 0.000 0.426 89 M N 0.327 119.935 119.600 0.013 0.000 2.357 89 M HA 0.202 4.679 4.480 -0.006 0.000 0.266 89 M C 2.338 178.643 176.300 0.009 0.000 1.095 89 M CA 0.332 55.639 55.300 0.011 0.000 1.156 89 M CB -0.745 31.861 32.600 0.009 0.000 1.365 89 M HN 0.077 nan 8.290 nan 0.000 0.447 90 L N 0.314 121.541 121.223 0.007 0.000 2.079 90 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 90 L C 2.606 179.480 176.870 0.008 0.000 1.081 90 L CA 1.856 56.700 54.840 0.006 0.000 0.752 90 L CB -1.089 40.973 42.059 0.005 0.000 0.896 90 L HN 0.426 nan 8.230 nan 0.000 0.433 91 T N -3.675 110.885 114.554 0.009 0.000 2.821 91 T HA -0.215 4.131 4.350 -0.006 0.000 0.267 91 T C 1.764 176.470 174.700 0.009 0.000 1.046 91 T CA 0.884 62.990 62.100 0.010 0.000 1.139 91 T CB -0.296 68.578 68.868 0.010 0.000 0.871 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 0.621 120.427 119.800 0.010 0.000 2.226 92 Q HA 0.089 4.425 4.340 -0.006 0.000 0.204 92 Q C 2.188 178.193 176.000 0.008 0.000 0.975 92 Q CA 1.041 56.850 55.803 0.010 0.000 0.866 92 Q CB -0.390 28.354 28.738 0.011 0.000 0.915 92 Q HN 0.550 nan 8.270 nan 0.000 0.440 93 L N -0.901 120.327 121.223 0.008 0.000 2.554 93 L HA 0.102 4.438 4.340 -0.006 0.000 0.226 93 L C 1.037 177.912 176.870 0.008 0.000 1.137 93 L CA 0.345 55.189 54.840 0.007 0.000 0.863 93 L CB -0.055 42.008 42.059 0.007 0.000 0.985 93 L HN 0.346 nan 8.230 nan 0.000 0.451 94 G N -0.117 108.688 108.800 0.008 0.000 2.198 94 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.257 94 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.257 94 G C 0.141 175.046 174.900 0.009 0.000 1.042 94 G CA -0.094 45.010 45.100 0.008 0.000 0.791 94 G HN 0.314 nan 8.290 nan 0.000 0.502 95 C N 0.962 120.268 119.300 0.010 0.000 2.601 95 C HA 0.803 5.259 4.460 -0.006 0.000 0.409 95 C C 1.085 176.083 174.990 0.014 0.000 1.293 95 C CA 0.606 59.630 59.018 0.011 0.000 2.101 95 C CB 0.331 28.076 27.740 0.009 0.000 2.639 95 C HN 0.983 nan 8.230 nan 0.000 0.592 96 T N 1.186 115.751 114.554 0.018 0.000 2.896 96 T HA 0.674 5.021 4.350 -0.006 0.000 0.297 96 T C -0.984 173.738 174.700 0.037 0.000 1.108 96 T CA -0.755 61.359 62.100 0.024 0.000 1.004 96 T CB 0.768 69.648 68.868 0.019 0.000 1.159 96 T HN 0.448 nan 8.240 nan 0.000 0.499 97 L N 2.095 123.354 121.223 0.058 0.000 2.307 97 L HA 0.576 4.912 4.340 -0.006 0.000 0.282 97 L C 0.009 176.960 176.870 0.136 0.000 1.051 97 L CA -0.862 54.038 54.840 0.098 0.000 0.804 97 L CB 1.032 43.165 42.059 0.122 0.000 1.197 97 L HN 0.680 nan 8.230 nan 0.000 0.431 98 N N 3.948 122.748 118.700 0.166 0.000 2.310 98 N HA 0.645 5.381 4.740 -0.006 0.000 0.292 98 N C -1.210 174.453 175.510 0.255 0.000 1.049 98 N CA -0.302 52.825 53.050 0.128 0.000 0.849 98 N CB 2.811 41.331 38.487 0.055 0.000 1.532 98 N HN 0.469 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574