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 3oi1_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 K N 2.753 123.170 120.400 0.028 0.000 2.383 2 K HA 0.597 4.917 4.320 0.000 0.000 0.286 2 K C 0.162 176.780 176.600 0.030 0.000 1.051 2 K CA -0.240 56.063 56.287 0.027 0.000 0.974 2 K CB 0.693 33.204 32.500 0.019 0.000 0.968 2 K HN 0.517 nan 8.250 nan 0.000 0.475 3 V N -0.287 119.649 119.914 0.037 0.000 3.040 3 V HA 0.600 4.720 4.120 0.000 0.000 0.312 3 V C -0.197 175.915 176.094 0.031 0.000 1.115 3 V CA -1.194 61.128 62.300 0.036 0.000 0.998 3 V CB 2.008 33.860 31.823 0.049 0.000 1.042 3 V HN 0.590 nan 8.190 nan 0.000 0.433 4 I N 3.574 124.158 120.570 0.023 0.000 2.460 4 I HA 0.353 4.523 4.170 0.000 0.000 0.277 4 I C 0.070 176.198 176.117 0.018 0.000 1.057 4 I CA -0.412 60.899 61.300 0.018 0.000 1.179 4 I CB 1.056 39.063 38.000 0.011 0.000 1.329 4 I HN 0.572 nan 8.210 nan 0.000 0.478 5 L N 4.991 126.229 121.223 0.025 0.000 2.498 5 L HA -0.025 4.315 4.340 0.000 0.000 0.293 5 L C 1.016 177.894 176.870 0.013 0.000 1.271 5 L CA 0.627 55.482 54.840 0.025 0.000 0.831 5 L CB 0.228 42.307 42.059 0.034 0.000 1.091 5 L HN 0.607 nan 8.230 nan 0.000 0.535 6 L N -1.179 120.050 121.223 0.009 0.000 3.031 6 L HA 0.262 4.602 4.340 0.000 0.000 0.167 6 L C 0.808 177.681 176.870 0.005 0.000 1.203 6 L CA -0.444 54.397 54.840 0.002 0.000 0.857 6 L CB -0.322 41.732 42.059 -0.008 0.000 1.368 6 L HN 0.462 nan 8.230 nan 0.000 0.534 7 E N 1.651 121.853 120.200 0.005 0.000 2.570 7 E HA 0.039 4.389 4.350 0.000 0.000 0.263 7 E C -2.332 174.280 176.600 0.020 0.000 1.390 7 E CA -0.531 55.875 56.400 0.010 0.000 1.115 7 E CB -0.158 29.548 29.700 0.010 0.000 0.970 7 E HN 0.079 nan 8.360 nan 0.000 0.545 8 P HA 0.397 nan 4.420 nan 0.000 0.289 8 P C -1.044 176.281 177.300 0.042 0.000 1.293 8 P CA -0.346 62.771 63.100 0.029 0.000 0.897 8 P CB 1.218 32.931 31.700 0.021 0.000 1.166 9 L N -0.737 120.516 121.223 0.049 0.000 2.502 9 L HA 0.499 4.839 4.340 0.000 0.000 0.253 9 L C 0.309 177.207 176.870 0.047 0.000 1.070 9 L CA -1.159 53.719 54.840 0.063 0.000 0.871 9 L CB 1.311 43.430 42.059 0.100 0.000 1.487 9 L HN 0.277 nan 8.230 nan 0.000 0.408 10 E N 0.840 121.067 120.200 0.045 0.000 2.390 10 E HA -0.002 4.348 4.350 0.000 0.000 0.261 10 E C 0.267 176.876 176.600 0.015 0.000 1.076 10 E CA 0.327 56.741 56.400 0.024 0.000 0.905 10 E CB 0.793 30.503 29.700 0.017 0.000 0.984 10 E HN 0.657 nan 8.360 nan 0.000 0.427 11 N N 0.915 119.617 118.700 0.004 0.000 2.707 11 N HA -0.282 4.458 4.740 0.000 0.000 0.245 11 N C -0.867 174.644 175.510 0.003 0.000 1.103 11 N CA 1.962 55.010 53.050 -0.004 0.000 0.882 11 N CB -1.099 37.376 38.487 -0.020 0.000 1.160 11 N HN 0.419 nan 8.380 nan 0.000 0.587 12 L N -7.454 113.780 121.223 0.018 0.000 3.206 12 L HA 0.644 4.984 4.340 0.000 0.000 0.260 12 L C 0.345 177.241 176.870 0.042 0.000 0.959 12 L CA -0.489 54.368 54.840 0.028 0.000 1.061 12 L CB 1.394 43.473 42.059 0.033 0.000 1.760 12 L HN -0.081 nan 8.230 nan 0.000 0.495 13 G N 0.141 108.963 108.800 0.037 0.000 4.378 13 G HA2 -0.013 3.947 3.960 0.000 0.000 0.191 13 G HA3 -0.013 3.947 3.960 0.000 0.000 0.191 13 G C -0.425 174.492 174.900 0.028 0.000 0.748 13 G CA -0.278 44.846 45.100 0.039 0.000 0.826 13 G HN 0.629 nan 8.290 nan 0.000 0.464 14 D N 2.483 122.896 120.400 0.021 0.000 2.433 14 D HA 0.171 4.811 4.640 0.000 0.000 0.274 14 D C 1.257 177.566 176.300 0.015 0.000 1.344 14 D CA 0.433 54.442 54.000 0.015 0.000 0.989 14 D CB 1.319 42.126 40.800 0.011 0.000 1.116 14 D HN 0.280 nan 8.370 nan 0.000 0.533 15 V N 3.129 123.050 119.914 0.013 0.000 3.103 15 V HA 0.031 4.151 4.120 0.000 0.000 0.292 15 V C 1.662 177.761 176.094 0.009 0.000 1.269 15 V CA 1.407 63.713 62.300 0.011 0.000 1.370 15 V CB 0.571 32.398 31.823 0.007 0.000 0.945 15 V HN 0.935 nan 8.190 nan 0.000 0.521 16 G N 2.844 111.649 108.800 0.009 0.000 2.270 16 G HA2 -0.388 3.572 3.960 0.000 0.000 0.268 16 G HA3 -0.388 3.572 3.960 0.000 0.000 0.268 16 G C 0.486 175.392 174.900 0.009 0.000 0.982 16 G CA 0.967 46.071 45.100 0.007 0.000 0.628 16 G HN 1.473 nan 8.290 nan 0.000 0.544 17 Q N 0.360 120.168 119.800 0.012 0.000 2.352 17 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 17 Q C 0.047 176.057 176.000 0.017 0.000 0.976 17 Q CA -0.379 55.432 55.803 0.013 0.000 0.881 17 Q CB 0.956 29.702 28.738 0.014 0.000 1.235 17 Q HN 0.198 nan 8.270 nan 0.000 0.419 18 V N 4.717 124.640 119.914 0.015 0.000 2.509 18 V HA 0.473 4.593 4.120 0.000 0.000 0.284 18 V C -0.363 175.744 176.094 0.021 0.000 1.047 18 V CA -0.198 62.113 62.300 0.018 0.000 0.952 18 V CB 1.465 33.297 31.823 0.014 0.000 0.988 18 V HN 0.630 nan 8.190 nan 0.000 0.469 19 V N 4.691 124.622 119.914 0.028 0.000 2.969 19 V HA 0.548 4.668 4.120 0.000 0.000 0.304 19 V C -1.694 174.421 176.094 0.035 0.000 1.192 19 V CA -0.848 61.469 62.300 0.029 0.000 0.962 19 V CB 2.682 34.525 31.823 0.034 0.000 1.045 19 V HN 1.018 nan 8.190 nan 0.000 0.428 20 D N 5.172 125.588 120.400 0.027 0.000 2.210 20 D HA 0.594 5.234 4.640 0.000 0.000 0.249 20 D C -0.062 176.257 176.300 0.032 0.000 1.078 20 D CA -0.235 53.782 54.000 0.028 0.000 0.875 20 D CB 1.846 42.656 40.800 0.017 0.000 1.175 20 D HN 0.880 nan 8.370 nan 0.000 0.440 21 V N -1.752 118.192 119.914 0.050 0.000 3.188 21 V HA 0.583 4.703 4.120 0.000 0.000 0.305 21 V C -0.373 175.761 176.094 0.067 0.000 1.232 21 V CA -1.528 60.808 62.300 0.061 0.000 1.043 21 V CB 1.536 33.456 31.823 0.161 0.000 1.068 21 V HN 0.416 nan 8.190 nan 0.000 0.439 22 K N 2.751 123.184 120.400 0.054 0.000 2.451 22 K HA 0.316 4.636 4.320 0.000 0.000 0.280 22 K C -1.843 174.819 176.600 0.104 0.000 1.020 22 K CA -0.966 55.356 56.287 0.059 0.000 1.008 22 K CB 1.029 33.550 32.500 0.035 0.000 0.917 22 K HN 0.576 nan 8.250 nan 0.000 0.478 23 P HA -0.240 nan 4.420 nan 0.000 0.217 23 P C 0.997 178.346 177.300 0.082 0.000 1.158 23 P CA 1.680 64.819 63.100 0.065 0.000 0.887 23 P CB 0.063 31.788 31.700 0.042 0.000 0.792 24 G N -1.569 107.282 108.800 0.085 0.000 2.491 24 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 24 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 24 G C 1.526 176.509 174.900 0.138 0.000 1.180 24 G CA 1.052 46.207 45.100 0.092 0.000 0.774 24 G HN 0.255 nan 8.290 nan 0.000 0.562 25 Y N 1.686 121.999 120.300 0.022 0.000 2.014 25 Y HA -0.187 4.363 4.550 0.000 0.000 0.272 25 Y C 3.156 179.110 175.900 0.091 0.000 1.164 25 Y CA 2.094 60.217 58.100 0.038 0.000 1.114 25 Y CB -0.377 38.091 38.460 0.012 0.000 0.961 25 Y HN 0.312 nan 8.280 nan 0.000 0.489 26 A N 0.747 123.642 122.820 0.125 0.000 1.848 26 A HA -0.329 3.991 4.320 0.000 0.000 0.217 26 A C 2.182 179.763 177.584 -0.005 0.000 1.220 26 A CA 2.539 54.598 52.037 0.036 0.000 0.645 26 A CB -1.078 17.965 19.000 0.070 0.000 0.842 26 A HN 0.578 nan 8.150 nan 0.000 0.451 27 R N -1.041 119.472 120.500 0.021 0.000 2.139 27 R HA -0.147 4.193 4.340 0.000 0.000 0.243 27 R C 1.047 177.346 176.300 -0.002 0.000 1.145 27 R CA 1.636 57.741 56.100 0.009 0.000 0.976 27 R CB -0.310 30.002 30.300 0.020 0.000 0.866 27 R HN 0.549 nan 8.270 nan 0.000 0.449 28 N N -1.929 116.776 118.700 0.008 0.000 2.197 28 N HA 0.025 4.765 4.740 0.000 0.000 0.201 28 N C 0.220 175.755 175.510 0.041 0.000 1.148 28 N CA 0.325 53.388 53.050 0.022 0.000 0.883 28 N CB 0.533 39.048 38.487 0.046 0.000 1.012 28 N HN 0.171 nan 8.380 nan 0.000 0.507 29 Y N 0.024 120.203 120.300 -0.202 0.000 3.224 29 Y HA 0.328 4.878 4.550 0.000 0.000 0.184 29 Y C 1.547 177.292 175.900 -0.258 0.000 0.891 29 Y CA 0.038 57.972 58.100 -0.276 0.000 1.736 29 Y CB -0.383 37.748 38.460 -0.550 0.000 1.411 29 Y HN -0.237 nan 8.280 nan 0.000 0.402 30 L N 0.211 121.298 121.223 -0.225 0.000 1.934 30 L HA -0.299 4.041 4.340 0.000 0.000 0.227 30 L C 2.206 178.979 176.870 -0.162 0.000 1.084 30 L CA 1.509 56.229 54.840 -0.199 0.000 0.790 30 L CB -1.269 40.728 42.059 -0.103 0.000 0.896 30 L HN 0.268 nan 8.230 nan 0.000 0.437 31 L N -0.305 120.860 121.223 -0.098 0.000 2.051 31 L HA -0.168 4.172 4.340 0.000 0.000 0.214 31 L C 0.115 176.931 176.870 -0.090 0.000 1.076 31 L CA 2.246 57.042 54.840 -0.073 0.000 0.758 31 L CB -2.626 39.408 42.059 -0.041 0.000 0.890 31 L HN 0.188 nan 8.230 nan 0.000 0.433 32 P HA -0.166 nan 4.420 nan 0.000 0.213 32 P C 0.825 178.042 177.300 -0.140 0.000 1.170 32 P CA 1.484 64.518 63.100 -0.110 0.000 0.902 32 P CB -0.064 31.566 31.700 -0.118 0.000 0.789 33 R N -0.375 119.992 120.500 -0.221 0.000 3.192 33 R HA 0.283 4.623 4.340 0.000 0.000 0.264 33 R C 0.954 177.153 176.300 -0.169 0.000 1.464 33 R CA 0.369 56.333 56.100 -0.227 0.000 1.309 33 R CB -1.079 28.996 30.300 -0.375 0.000 1.283 33 R HN 0.136 nan 8.270 nan 0.000 0.584 34 G N 1.491 110.218 108.800 -0.121 0.000 2.473 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.307 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.307 34 G C 0.677 175.528 174.900 -0.081 0.000 0.937 34 G CA 0.347 45.396 45.100 -0.085 0.000 0.947 34 G HN 0.457 nan 8.290 nan 0.000 0.513 35 L N -1.316 119.844 121.223 -0.106 0.000 2.591 35 L HA 0.499 4.839 4.340 0.000 0.000 0.228 35 L C 1.334 178.187 176.870 -0.028 0.000 1.133 35 L CA 0.741 55.538 54.840 -0.071 0.000 0.880 35 L CB -0.625 41.377 42.059 -0.095 0.000 1.033 35 L HN 0.700 nan 8.230 nan 0.000 0.450 36 A N -0.845 121.956 122.820 -0.032 0.000 2.415 36 A HA 0.635 4.955 4.320 0.000 0.000 0.294 36 A C -1.212 176.364 177.584 -0.013 0.000 1.019 36 A CA -0.518 51.514 52.037 -0.008 0.000 0.603 36 A CB 0.853 19.863 19.000 0.016 0.000 1.382 36 A HN -0.205 nan 8.150 nan 0.000 0.483 37 V N -1.126 118.787 119.914 -0.002 0.000 3.156 37 V HA 0.706 4.826 4.120 0.000 0.000 0.310 37 V C -0.761 175.337 176.094 0.006 0.000 1.234 37 V CA -0.950 61.348 62.300 -0.003 0.000 1.065 37 V CB 1.449 33.269 31.823 -0.005 0.000 1.088 37 V HN 0.861 nan 8.190 nan 0.000 0.451 38 L N 1.176 122.402 121.223 0.005 0.000 2.397 38 L HA 0.573 4.913 4.340 0.000 0.000 0.271 38 L C 1.190 178.066 176.870 0.010 0.000 1.148 38 L CA 0.207 55.054 54.840 0.010 0.000 0.825 38 L CB 0.495 42.559 42.059 0.009 0.000 1.117 38 L HN 0.839 nan 8.230 nan 0.000 0.456 39 A N 1.182 124.010 122.820 0.013 0.000 2.478 39 A HA 0.132 4.452 4.320 0.000 0.000 0.239 39 A C 0.940 178.529 177.584 0.009 0.000 1.480 39 A CA 0.056 52.099 52.037 0.011 0.000 1.308 39 A CB -1.721 17.288 19.000 0.014 0.000 0.899 39 A HN 0.796 nan 8.150 nan 0.000 0.600 40 T N -2.555 112.003 114.554 0.007 0.000 2.934 40 T HA 0.064 4.414 4.350 0.000 0.000 0.306 40 T C 0.799 175.501 174.700 0.004 0.000 1.042 40 T CA 0.319 62.422 62.100 0.005 0.000 1.145 40 T CB 0.516 69.386 68.868 0.004 0.000 0.982 40 T HN 0.572 nan 8.240 nan 0.000 0.544 41 E N 1.657 121.859 120.200 0.004 0.000 2.171 41 E HA -0.179 4.171 4.350 0.000 0.000 0.197 41 E C 2.182 178.784 176.600 0.003 0.000 0.997 41 E CA 1.363 57.765 56.400 0.004 0.000 0.810 41 E CB -0.203 29.499 29.700 0.003 0.000 0.738 41 E HN 0.795 nan 8.360 nan 0.000 0.467 42 S N 0.715 116.417 115.700 0.002 0.000 2.356 42 S HA -0.141 4.329 4.470 0.000 0.000 0.223 42 S C 1.687 176.288 174.600 0.001 0.000 1.032 42 S CA 1.308 59.509 58.200 0.001 0.000 1.005 42 S CB -0.068 63.133 63.200 0.001 0.000 0.867 42 S HN 0.200 nan 8.310 nan 0.000 0.449 43 N N 1.386 120.087 118.700 0.001 0.000 2.270 43 N HA 0.098 4.838 4.740 0.000 0.000 0.181 43 N C 1.734 177.245 175.510 0.002 0.000 1.016 43 N CA 0.633 53.684 53.050 0.001 0.000 0.870 43 N CB -0.603 37.885 38.487 0.001 0.000 0.979 43 N HN 0.363 nan 8.380 nan 0.000 0.431 44 L N 1.256 122.481 121.223 0.003 0.000 2.013 44 L HA -0.228 4.112 4.340 0.000 0.000 0.212 44 L C 2.282 179.153 176.870 0.003 0.000 1.073 44 L CA 1.527 56.370 54.840 0.004 0.000 0.753 44 L CB -0.277 41.785 42.059 0.004 0.000 0.890 44 L HN 0.366 nan 8.230 nan 0.000 0.432 45 K N -0.496 119.905 120.400 0.002 0.000 2.137 45 K HA 0.031 4.351 4.320 0.000 0.000 0.202 45 K C 2.050 178.650 176.600 0.001 0.000 1.052 45 K CA 0.941 57.229 56.287 0.002 0.000 0.961 45 K CB -0.383 32.118 32.500 0.001 0.000 0.741 45 K HN 0.111 nan 8.250 nan 0.000 0.452 46 A N 1.837 124.657 122.820 0.001 0.000 2.084 46 A HA -0.132 4.188 4.320 0.000 0.000 0.221 46 A C 2.146 179.730 177.584 -0.000 0.000 1.161 46 A CA 1.341 53.378 52.037 -0.000 0.000 0.653 46 A CB -0.588 18.412 19.000 -0.001 0.000 0.802 46 A HN 0.400 nan 8.150 nan 0.000 0.457 47 L N -0.473 120.751 121.223 0.001 0.000 2.005 47 L HA -0.101 4.239 4.340 0.000 0.000 0.207 47 L C 2.198 179.069 176.870 0.001 0.000 1.072 47 L CA 2.316 57.156 54.840 0.001 0.000 0.744 47 L CB -0.510 41.551 42.059 0.002 0.000 0.895 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 E N -0.048 120.152 120.200 0.001 0.000 2.219 48 E HA -0.231 4.119 4.350 0.000 0.000 0.198 48 E C 1.923 178.523 176.600 -0.000 0.000 0.998 48 E CA 1.250 57.651 56.400 0.001 0.000 0.818 48 E CB -0.057 29.643 29.700 0.001 0.000 0.741 48 E HN 0.668 nan 8.360 nan 0.000 0.477 49 A N 0.009 122.829 122.820 -0.000 0.000 2.081 49 A HA 0.029 4.349 4.320 0.000 0.000 0.214 49 A C 2.096 179.680 177.584 -0.001 0.000 1.158 49 A CA 0.181 52.218 52.037 -0.000 0.000 0.724 49 A CB -0.011 18.989 19.000 -0.000 0.000 0.826 49 A HN 0.020 nan 8.150 nan 0.000 0.463 50 R N -0.256 120.243 120.500 -0.001 0.000 2.062 50 R HA 0.081 4.421 4.340 0.000 0.000 0.229 50 R C 1.321 177.619 176.300 -0.002 0.000 1.128 50 R CA 0.950 57.049 56.100 -0.002 0.000 0.960 50 R CB -0.256 30.042 30.300 -0.002 0.000 0.855 50 R HN 0.383 nan 8.270 nan 0.000 0.432 51 I N 1.777 122.346 120.570 -0.002 0.000 3.294 51 I HA -0.151 4.019 4.170 0.000 0.000 0.287 51 I C 0.630 176.746 176.117 -0.002 0.000 1.328 51 I CA 0.583 61.881 61.300 -0.002 0.000 1.375 51 I CB -0.752 37.248 38.000 -0.001 0.000 1.045 51 I HN -0.060 nan 8.210 nan 0.000 0.522 52 R N 2.488 122.986 120.500 -0.002 0.000 3.491 52 R HA 0.157 4.497 4.340 0.000 0.000 0.186 52 R C 0.357 176.655 176.300 -0.002 0.000 1.737 52 R CA 0.626 56.725 56.100 -0.001 0.000 1.218 52 R CB -1.217 29.083 30.300 -0.001 0.000 1.301 52 R HN 0.314 nan 8.270 nan 0.000 0.703 53 A N 1.891 124.710 122.820 -0.003 0.000 2.331 53 A HA -0.124 4.196 4.320 0.000 0.000 0.274 53 A C 0.696 178.276 177.584 -0.006 0.000 1.395 53 A CA 0.532 52.566 52.037 -0.004 0.000 0.721 53 A CB -1.489 17.509 19.000 -0.003 0.000 1.160 53 A HN 0.666 nan 8.150 nan 0.000 0.345 54 Q N -0.516 119.279 119.800 -0.007 0.000 2.247 54 Q HA 0.477 4.817 4.340 0.000 0.000 0.204 54 Q C 1.202 177.193 176.000 -0.014 0.000 0.872 54 Q CA 1.167 56.964 55.803 -0.010 0.000 0.951 54 Q CB 0.308 29.041 28.738 -0.008 0.000 1.099 54 Q HN 1.527 nan 8.270 nan 0.000 0.501 55 A N 0.147 122.959 122.820 -0.013 0.000 2.474 55 A HA 0.094 4.414 4.320 0.000 0.000 0.221 55 A C 1.399 178.975 177.584 -0.014 0.000 1.298 55 A CA 0.322 52.350 52.037 -0.015 0.000 1.008 55 A CB 0.377 19.370 19.000 -0.011 0.000 1.217 55 A HN 0.186 nan 8.150 nan 0.000 0.553 56 K N -0.382 120.012 120.400 -0.010 0.000 2.436 56 K HA 0.292 4.612 4.320 0.000 0.000 0.198 56 K C 1.568 178.164 176.600 -0.005 0.000 1.174 56 K CA 0.622 56.905 56.287 -0.007 0.000 0.951 56 K CB -0.129 32.369 32.500 -0.003 0.000 1.040 56 K HN 0.101 nan 8.250 nan 0.000 0.536 57 R N 0.509 121.005 120.500 -0.006 0.000 2.119 57 R HA 0.172 4.512 4.340 0.000 0.000 0.222 57 R C 1.331 177.626 176.300 -0.009 0.000 1.088 57 R CA 0.891 56.988 56.100 -0.004 0.000 0.984 57 R CB -0.066 30.232 30.300 -0.003 0.000 0.884 57 R HN 0.340 nan 8.270 nan 0.000 0.447 58 L N 0.625 121.837 121.223 -0.018 0.000 2.627 58 L HA 0.209 4.549 4.340 0.000 0.000 0.232 58 L C 0.593 177.437 176.870 -0.044 0.000 1.150 58 L CA 0.040 54.859 54.840 -0.035 0.000 0.917 58 L CB 0.417 42.451 42.059 -0.043 0.000 1.104 58 L HN 0.156 nan 8.230 nan 0.000 0.445 59 A N -1.357 121.448 122.820 -0.024 0.000 2.708 59 A HA 0.205 4.525 4.320 0.000 0.000 0.293 59 A C 1.239 178.823 177.584 -0.000 0.000 1.303 59 A CA -0.177 51.850 52.037 -0.017 0.000 0.949 59 A CB 0.056 19.050 19.000 -0.011 0.000 1.121 59 A HN 0.316 nan 8.150 nan 0.000 0.542 60 E N -0.017 120.185 120.200 0.002 0.000 2.256 60 E HA 0.132 4.482 4.350 0.000 0.000 0.198 60 E C 1.577 178.202 176.600 0.041 0.000 0.908 60 E CA 0.671 57.082 56.400 0.020 0.000 0.915 60 E CB 0.123 29.833 29.700 0.017 0.000 0.890 60 E HN 0.379 nan 8.360 nan 0.000 0.484 61 R N 0.158 120.680 120.500 0.036 0.000 2.323 61 R HA 0.176 4.516 4.340 0.000 0.000 0.198 61 R C 0.948 177.338 176.300 0.151 0.000 0.988 61 R CA 0.442 56.600 56.100 0.096 0.000 1.041 61 R CB 0.230 30.580 30.300 0.082 0.000 0.926 61 R HN -0.179 nan 8.270 nan 0.000 0.476 62 K N -0.481 119.954 120.400 0.058 0.000 2.618 62 K HA 0.345 4.665 4.320 0.000 0.000 0.207 62 K C 0.055 176.697 176.600 0.070 0.000 1.058 62 K CA 0.078 56.414 56.287 0.081 0.000 1.086 62 K CB 1.329 33.822 32.500 -0.011 0.000 0.827 62 K HN 0.156 nan 8.250 nan 0.000 0.481 63 A N 0.227 123.089 122.820 0.071 0.000 1.921 63 A HA 0.065 4.385 4.320 0.000 0.000 0.202 63 A C 1.184 178.800 177.584 0.054 0.000 1.721 63 A CA -0.053 52.015 52.037 0.051 0.000 1.025 63 A CB 0.232 19.253 19.000 0.035 0.000 1.060 63 A HN 0.137 nan 8.150 nan 0.000 0.535 64 E N 1.027 121.265 120.200 0.063 0.000 2.478 64 E HA 0.231 4.581 4.350 0.000 0.000 0.194 64 E C 1.441 178.081 176.600 0.067 0.000 1.045 64 E CA 0.839 57.273 56.400 0.057 0.000 0.868 64 E CB -0.354 29.377 29.700 0.053 0.000 0.885 64 E HN 0.494 nan 8.360 nan 0.000 0.505 65 A N 1.314 124.187 122.820 0.089 0.000 2.208 65 A HA -0.014 4.306 4.320 0.000 0.000 0.209 65 A C 1.547 179.168 177.584 0.061 0.000 1.161 65 A CA 0.360 52.446 52.037 0.081 0.000 0.782 65 A CB 0.079 19.130 19.000 0.086 0.000 0.816 65 A HN -0.012 nan 8.150 nan 0.000 0.477 66 E N -0.476 119.760 120.200 0.060 0.000 2.526 66 E HA 0.095 4.445 4.350 0.000 0.000 0.208 66 E C -0.044 176.576 176.600 0.034 0.000 0.997 66 E CA 0.004 56.431 56.400 0.044 0.000 0.961 66 E CB 0.426 30.153 29.700 0.046 0.000 1.030 66 E HN 0.471 nan 8.360 nan 0.000 0.483 67 R N 1.025 121.547 120.500 0.036 0.000 3.301 67 R HA 0.392 4.732 4.340 0.000 0.000 0.286 67 R C 0.583 176.897 176.300 0.023 0.000 1.386 67 R CA 0.025 56.141 56.100 0.027 0.000 1.607 67 R CB 0.423 30.739 30.300 0.027 0.000 1.305 67 R HN 0.037 nan 8.270 nan 0.000 0.637 68 L N -1.331 119.902 121.223 0.017 0.000 1.352 68 L HA -0.113 4.227 4.340 0.000 0.000 0.501 68 L C 0.742 177.613 176.870 0.002 0.000 0.787 68 L CA 0.307 55.151 54.840 0.006 0.000 2.185 68 L CB -0.318 41.746 42.059 0.008 0.000 1.278 68 L HN 0.142 nan 8.230 nan 0.000 0.482 69 K N 0.721 121.130 120.400 0.015 0.000 2.555 69 K HA 0.028 4.348 4.320 0.000 0.000 0.193 69 K C 0.416 177.022 176.600 0.010 0.000 1.032 69 K CA 1.118 57.415 56.287 0.016 0.000 1.004 69 K CB 0.263 32.779 32.500 0.027 0.000 0.804 69 K HN 0.437 nan 8.250 nan 0.000 0.496 70 E N 0.155 120.360 120.200 0.008 0.000 2.526 70 E HA 0.020 4.370 4.350 0.000 0.000 0.208 70 E C 1.414 178.015 176.600 0.001 0.000 0.997 70 E CA 0.085 56.488 56.400 0.006 0.000 0.961 70 E CB 0.544 30.249 29.700 0.007 0.000 1.030 70 E HN 0.468 nan 8.360 nan 0.000 0.483 71 I N -2.542 118.027 120.570 -0.002 0.000 3.790 71 I HA 0.074 4.244 4.170 0.000 0.000 0.305 71 I C 0.671 176.788 176.117 -0.000 0.000 1.253 71 I CA 0.173 61.472 61.300 -0.002 0.000 1.355 71 I CB 0.487 38.486 38.000 -0.002 0.000 1.137 71 I HN -0.119 nan 8.210 nan 0.000 0.435 72 L N 1.195 122.411 121.223 -0.012 0.000 2.808 72 L HA 0.302 4.642 4.340 0.000 0.000 0.246 72 L C 1.555 178.419 176.870 -0.010 0.000 1.153 72 L CA 0.716 55.544 54.840 -0.020 0.000 0.956 72 L CB -0.041 41.977 42.059 -0.069 0.000 1.270 72 L HN 0.331 nan 8.230 nan 0.000 0.528 73 E N -0.684 119.516 120.200 -0.000 0.000 2.472 73 E HA 0.023 4.373 4.350 0.000 0.000 0.196 73 E C 1.212 177.817 176.600 0.009 0.000 1.033 73 E CA 0.569 56.973 56.400 0.007 0.000 0.886 73 E CB 0.504 30.210 29.700 0.011 0.000 0.944 73 E HN 0.399 nan 8.360 nan 0.000 0.492 74 N N -0.760 117.944 118.700 0.007 0.000 2.684 74 N HA 0.144 4.884 4.740 0.000 0.000 0.220 74 N C -0.495 175.022 175.510 0.012 0.000 1.037 74 N CA -0.222 52.832 53.050 0.007 0.000 0.975 74 N CB 0.144 38.633 38.487 0.003 0.000 1.426 74 N HN 0.060 nan 8.380 nan 0.000 0.450 75 L N 1.718 122.950 121.223 0.015 0.000 2.452 75 L HA 0.359 4.699 4.340 0.000 0.000 0.267 75 L C 0.129 177.026 176.870 0.046 0.000 1.188 75 L CA 0.357 55.218 54.840 0.034 0.000 0.821 75 L CB 0.429 42.514 42.059 0.042 0.000 1.102 75 L HN 0.439 nan 8.230 nan 0.000 0.470 76 T N 1.256 115.851 114.554 0.067 0.000 2.831 76 T HA 0.482 4.832 4.350 0.000 0.000 0.287 76 T C 0.859 175.596 174.700 0.062 0.000 1.070 76 T CA -0.719 61.412 62.100 0.052 0.000 1.010 76 T CB 0.735 69.625 68.868 0.037 0.000 1.264 76 T HN 0.540 nan 8.240 nan 0.000 0.532 77 L N -0.067 121.168 121.223 0.019 0.000 2.187 77 L HA 0.285 4.625 4.340 0.000 0.000 0.197 77 L C 0.379 177.246 176.870 -0.005 0.000 1.090 77 L CA 0.175 55.001 54.840 -0.024 0.000 0.781 77 L CB -0.498 41.539 42.059 -0.037 0.000 0.956 77 L HN 0.970 nan 8.230 nan 0.000 0.463 78 T N 1.762 116.324 114.554 0.014 0.000 0.593 78 T HA -0.128 4.222 4.350 0.000 0.000 0.768 78 T C -0.598 174.108 174.700 0.009 0.000 0.991 78 T CA 0.082 62.193 62.100 0.019 0.000 4.047 78 T CB -0.398 68.487 68.868 0.027 0.000 2.286 78 T HN 0.007 nan 8.240 nan 0.000 0.395 79 I N 6.172 126.752 120.570 0.016 0.000 2.404 79 I HA 0.344 4.514 4.170 0.000 0.000 0.293 79 I C -1.870 174.257 176.117 0.016 0.000 0.992 79 I CA -2.899 58.409 61.300 0.012 0.000 1.149 79 I CB 1.631 39.643 38.000 0.019 0.000 1.315 79 I HN 0.284 nan 8.210 nan 0.000 0.446 80 P HA 0.021 nan 4.420 nan 0.000 0.251 80 P C 0.082 177.390 177.300 0.013 0.000 1.624 80 P CA 0.197 63.302 63.100 0.008 0.000 0.907 80 P CB -0.312 31.389 31.700 0.001 0.000 1.867 81 V N 1.273 121.201 119.914 0.025 0.000 2.637 81 V HA 0.035 4.155 4.120 0.000 0.000 0.296 81 V C 1.199 177.313 176.094 0.034 0.000 1.046 81 V CA 0.081 62.405 62.300 0.039 0.000 1.066 81 V CB 0.462 32.320 31.823 0.057 0.000 0.968 81 V HN 0.204 nan 8.190 nan 0.000 0.483 82 R N 4.087 124.609 120.500 0.036 0.000 2.278 82 R HA 0.646 4.986 4.340 0.000 0.000 0.322 82 R C -0.254 176.074 176.300 0.045 0.000 1.058 82 R CA 0.443 56.535 56.100 -0.012 0.000 0.991 82 R CB 0.571 30.829 30.300 -0.070 0.000 1.140 82 R HN 0.904 nan 8.270 nan 0.000 0.518 83 A N 2.274 125.154 122.820 0.101 0.000 4.928 83 A HA 0.739 5.059 4.320 0.000 0.000 0.242 83 A C -1.185 176.545 177.584 0.244 0.000 0.976 83 A CA -0.282 51.980 52.037 0.375 0.000 0.612 83 A CB 0.788 20.025 19.000 0.394 0.000 1.867 83 A HN 0.639 nan 8.150 nan 0.000 0.907 84 G N -0.996 107.946 108.800 0.237 0.000 2.766 84 G HA2 0.546 4.506 3.960 0.000 0.000 0.297 84 G HA3 0.546 4.506 3.960 0.000 0.000 0.297 84 G C -0.159 174.789 174.900 0.081 0.000 1.431 84 G CA 0.642 45.823 45.100 0.136 0.000 1.042 84 G HN 0.935 nan 8.290 nan 0.000 0.542 85 E N -0.180 120.052 120.200 0.053 0.000 3.444 85 E HA -0.347 4.003 4.350 0.000 0.000 0.457 85 E C 1.824 178.441 176.600 0.028 0.000 1.618 85 E CA 2.515 58.935 56.400 0.032 0.000 1.237 85 E CB -1.281 28.433 29.700 0.024 0.000 1.327 85 E HN 0.553 nan 8.360 nan 0.000 0.428 86 T N 2.330 116.896 114.554 0.019 0.000 3.374 86 T HA -0.044 4.306 4.350 0.000 0.000 0.212 86 T C 0.994 175.706 174.700 0.021 0.000 0.981 86 T CA 0.813 62.922 62.100 0.015 0.000 2.269 86 T CB -0.225 68.644 68.868 0.003 0.000 1.403 86 T HN 0.145 nan 8.240 nan 0.000 0.350 87 K N 0.633 121.031 120.400 -0.004 0.000 2.285 87 K HA 0.092 4.412 4.320 0.000 0.000 0.255 87 K C 0.777 177.376 176.600 -0.002 0.000 1.000 87 K CA -0.371 55.905 56.287 -0.017 0.000 0.887 87 K CB 0.116 32.573 32.500 -0.072 0.000 0.997 87 K HN 0.173 nan 8.250 nan 0.000 0.510 88 I N -0.218 120.356 120.570 0.008 0.000 4.457 88 I HA -0.010 4.160 4.170 0.000 0.000 0.177 88 I C 1.026 177.179 176.117 0.059 0.000 1.579 88 I CA 0.440 61.788 61.300 0.080 0.000 0.982 88 I CB -0.564 37.483 38.000 0.079 0.000 1.833 88 I HN 0.671 nan 8.210 nan 0.000 0.852 89 Y N -1.000 119.306 120.300 0.010 0.000 2.772 89 Y HA 0.344 4.894 4.550 0.000 0.000 0.287 89 Y C 0.620 176.522 175.900 0.004 0.000 0.985 89 Y CA 0.087 58.191 58.100 0.006 0.000 1.207 89 Y CB 1.039 39.503 38.460 0.006 0.000 1.425 89 Y HN 0.553 nan 8.280 nan 0.000 0.587 90 G N 0.594 109.469 108.800 0.125 0.000 5.114 90 G HA2 0.233 4.193 3.960 0.000 0.000 0.209 90 G HA3 0.233 4.193 3.960 0.000 0.000 0.209 90 G C -0.675 174.250 174.900 0.043 0.000 1.021 90 G CA -0.156 44.988 45.100 0.073 0.000 0.608 90 G HN 0.220 nan 8.290 nan 0.000 0.360 91 S N -0.993 114.724 115.700 0.028 0.000 4.234 91 S HA -0.140 4.330 4.470 0.000 0.000 0.500 91 S C 0.595 175.199 174.600 0.007 0.000 1.062 91 S CA 0.184 58.390 58.200 0.011 0.000 0.852 91 S CB 0.595 63.791 63.200 -0.007 0.000 1.045 91 S HN 1.620 nan 8.310 nan 0.000 0.429 92 V N 5.273 125.189 119.914 0.003 0.000 2.470 92 V HA 0.504 4.624 4.120 0.000 0.000 0.276 92 V C 0.925 177.008 176.094 -0.018 0.000 1.040 92 V CA 0.531 62.829 62.300 -0.003 0.000 1.008 92 V CB 0.389 32.213 31.823 0.001 0.000 0.990 92 V HN 1.309 nan 8.190 nan 0.000 0.477 93 T N 4.094 118.640 114.554 -0.014 0.000 2.943 93 T HA 0.642 4.992 4.350 0.000 0.000 0.284 93 T C 1.230 175.921 174.700 -0.015 0.000 1.015 93 T CA -0.141 61.948 62.100 -0.017 0.000 1.042 93 T CB 1.747 70.608 68.868 -0.011 0.000 1.055 93 T HN 0.977 nan 8.240 nan 0.000 0.500 94 A N 1.140 123.952 122.820 -0.013 0.000 2.024 94 A HA -0.092 4.228 4.320 0.000 0.000 0.220 94 A C 2.213 179.796 177.584 -0.000 0.000 1.164 94 A CA 1.376 53.411 52.037 -0.004 0.000 0.643 94 A CB -0.813 18.189 19.000 0.004 0.000 0.806 94 A HN 0.917 nan 8.150 nan 0.000 0.451 95 K N -0.273 120.125 120.400 -0.002 0.000 2.097 95 K HA -0.129 4.191 4.320 0.000 0.000 0.205 95 K C 1.280 177.877 176.600 -0.006 0.000 1.050 95 K CA 1.371 57.657 56.287 -0.001 0.000 0.938 95 K CB -0.296 32.203 32.500 -0.001 0.000 0.718 95 K HN 0.428 nan 8.250 nan 0.000 0.442 96 D N 1.587 121.982 120.400 -0.008 0.000 2.077 96 D HA -0.107 4.533 4.640 0.000 0.000 0.196 96 D C 1.998 178.286 176.300 -0.019 0.000 0.986 96 D CA 0.974 54.967 54.000 -0.012 0.000 0.829 96 D CB -0.499 40.296 40.800 -0.009 0.000 0.983 96 D HN 0.102 nan 8.370 nan 0.000 0.453 97 I N 1.120 121.678 120.570 -0.019 0.000 2.290 97 I HA -0.330 3.840 4.170 0.000 0.000 0.253 97 I C 2.294 178.389 176.117 -0.037 0.000 1.112 97 I CA 1.307 62.591 61.300 -0.027 0.000 1.377 97 I CB -0.219 37.768 38.000 -0.021 0.000 1.060 97 I HN -0.030 nan 8.210 nan 0.000 0.428 98 A N -0.035 122.769 122.820 -0.026 0.000 1.861 98 A HA -0.161 4.159 4.320 0.000 0.000 0.212 98 A C 2.205 179.769 177.584 -0.034 0.000 1.199 98 A CA 1.087 53.107 52.037 -0.030 0.000 0.613 98 A CB -0.590 18.405 19.000 -0.008 0.000 0.846 98 A HN 0.387 nan 8.150 nan 0.000 0.446 99 E N 0.205 120.391 120.200 -0.023 0.000 2.110 99 E HA -0.253 4.097 4.350 0.000 0.000 0.225 99 E C 1.182 177.761 176.600 -0.036 0.000 1.063 99 E CA 1.512 57.898 56.400 -0.023 0.000 0.906 99 E CB -0.299 29.391 29.700 -0.017 0.000 0.795 99 E HN 0.495 nan 8.360 nan 0.000 0.479 100 A N 0.260 123.054 122.820 -0.043 0.000 3.077 100 A HA 0.250 4.570 4.320 0.000 0.000 0.255 100 A C 0.543 178.067 177.584 -0.101 0.000 1.728 100 A CA 0.049 52.050 52.037 -0.060 0.000 1.383 100 A CB -0.030 18.941 19.000 -0.048 0.000 1.097 100 A HN 0.384 nan 8.150 nan 0.000 0.634 101 L N -0.582 120.575 121.223 -0.110 0.000 4.623 101 L HA 0.230 4.570 4.340 0.000 0.000 0.468 101 L C 1.174 177.974 176.870 -0.116 0.000 0.911 101 L CA 1.548 56.291 54.840 -0.161 0.000 1.860 101 L CB -0.701 41.280 42.059 -0.131 0.000 2.029 101 L HN 0.232 nan 8.230 nan 0.000 0.620 102 S N -0.406 115.252 115.700 -0.070 0.000 2.575 102 S HA 0.293 4.763 4.470 0.000 0.000 0.215 102 S C 1.338 175.922 174.600 -0.028 0.000 0.966 102 S CA 0.522 58.699 58.200 -0.038 0.000 0.911 102 S CB -0.070 63.116 63.200 -0.025 0.000 0.780 102 S HN 0.579 nan 8.310 nan 0.000 0.514 103 R N -0.869 119.604 120.500 -0.044 0.000 2.635 103 R HA 0.281 4.621 4.340 0.000 0.000 0.241 103 R C 1.927 178.214 176.300 -0.022 0.000 0.941 103 R CA -0.069 56.016 56.100 -0.025 0.000 1.014 103 R CB -0.223 30.063 30.300 -0.025 0.000 1.517 103 R HN 0.292 nan 8.270 nan 0.000 0.594 104 Q N 0.286 120.041 119.800 -0.074 0.000 2.123 104 Q HA 0.001 4.341 4.340 0.000 0.000 0.196 104 Q C 0.907 176.970 176.000 0.105 0.000 0.958 104 Q CA 1.431 57.194 55.803 -0.068 0.000 0.841 104 Q CB 0.395 28.983 28.738 -0.249 0.000 0.915 104 Q HN 0.537 nan 8.270 nan 0.000 0.455 105 H N -2.570 116.493 119.070 -0.012 0.000 2.247 105 H HA 0.408 4.964 4.556 0.000 0.000 0.267 105 H C 0.036 175.357 175.328 -0.012 0.000 0.952 105 H CA -0.044 55.997 56.048 -0.012 0.000 1.250 105 H CB 1.371 31.123 29.762 -0.016 0.000 1.441 105 H HN 0.261 nan 8.280 nan 0.000 0.553 106 G N 1.000 109.856 108.800 0.094 0.000 2.327 106 G HA2 0.175 4.135 3.960 0.000 0.000 0.234 106 G HA3 0.175 4.135 3.960 0.000 0.000 0.234 106 G C -1.386 173.530 174.900 0.027 0.000 1.884 106 G CA -0.450 44.675 45.100 0.041 0.000 1.132 106 G HN 0.238 nan 8.290 nan 0.000 0.633 107 V N 0.479 120.395 119.914 0.003 0.000 3.012 107 V HA 0.803 4.923 4.120 0.000 0.000 0.307 107 V C 0.313 176.395 176.094 -0.020 0.000 1.166 107 V CA -0.602 61.695 62.300 -0.006 0.000 0.974 107 V CB 2.387 34.203 31.823 -0.012 0.000 1.040 107 V HN 0.632 nan 8.190 nan 0.000 0.428 108 T N 4.452 118.999 114.554 -0.011 0.000 2.943 108 T HA 0.916 5.266 4.350 0.000 0.000 0.284 108 T C -0.717 173.983 174.700 -0.001 0.000 1.015 108 T CA -0.293 61.805 62.100 -0.004 0.000 1.042 108 T CB 1.493 70.367 68.868 0.010 0.000 1.055 108 T HN 0.496 nan 8.240 nan 0.000 0.500 109 I N -0.751 119.829 120.570 0.017 0.000 3.099 109 I HA 0.325 4.495 4.170 0.000 0.000 0.308 109 I C -1.341 174.824 176.117 0.081 0.000 1.405 109 I CA -0.985 60.353 61.300 0.062 0.000 0.953 109 I CB 1.328 39.340 38.000 0.021 0.000 1.324 109 I HN 0.407 nan 8.210 nan 0.000 0.495 110 D N 4.535 125.013 120.400 0.130 0.000 2.316 110 D HA 0.211 4.851 4.640 0.000 0.000 0.245 110 D C -1.668 174.684 176.300 0.086 0.000 1.171 110 D CA -1.066 52.985 54.000 0.085 0.000 0.856 110 D CB 1.519 42.357 40.800 0.064 0.000 1.090 110 D HN 0.344 nan 8.370 nan 0.000 0.476 111 P HA -0.160 nan 4.420 nan 0.000 0.227 111 P C 0.657 177.977 177.300 0.035 0.000 1.145 111 P CA 1.108 64.230 63.100 0.038 0.000 0.769 111 P CB 0.401 32.112 31.700 0.019 0.000 0.769 112 K N -1.042 119.378 120.400 0.032 0.000 2.335 112 K HA 0.148 4.468 4.320 0.000 0.000 0.195 112 K C 1.637 178.231 176.600 -0.009 0.000 1.058 112 K CA -0.058 56.235 56.287 0.009 0.000 0.988 112 K CB 0.254 32.754 32.500 0.000 0.000 0.880 112 K HN -0.076 nan 8.250 nan 0.000 0.513 113 R N 1.350 121.848 120.500 -0.002 0.000 2.346 113 R HA 0.149 4.489 4.340 0.000 0.000 0.225 113 R C 1.352 177.609 176.300 -0.071 0.000 0.987 113 R CA 0.251 56.273 56.100 -0.129 0.000 1.106 113 R CB -0.345 29.798 30.300 -0.262 0.000 1.090 113 R HN 0.232 nan 8.270 nan 0.000 0.502 114 L N 0.065 121.331 121.223 0.073 0.000 2.558 114 L HA 0.158 4.498 4.340 0.000 0.000 0.225 114 L C 0.671 177.580 176.870 0.063 0.000 1.128 114 L CA 0.117 55.044 54.840 0.144 0.000 0.868 114 L CB -0.256 41.864 42.059 0.102 0.000 1.006 114 L HN 0.111 nan 8.230 nan 0.000 0.454 115 A N 1.190 124.010 122.820 -0.000 0.000 2.511 115 A HA -0.221 4.099 4.320 0.000 0.000 0.297 115 A C 0.037 177.618 177.584 -0.005 0.000 1.476 115 A CA 0.564 52.593 52.037 -0.013 0.000 0.757 115 A CB -1.810 17.179 19.000 -0.017 0.000 1.072 115 A HN 0.294 nan 8.150 nan 0.000 0.413 116 L N 0.665 121.881 121.223 -0.010 0.000 2.371 116 L HA 0.452 4.792 4.340 0.000 0.000 0.262 116 L C 1.309 178.158 176.870 -0.035 0.000 1.054 116 L CA 0.410 55.233 54.840 -0.027 0.000 0.924 116 L CB 0.318 42.362 42.059 -0.025 0.000 1.295 116 L HN 0.588 nan 8.230 nan 0.000 0.441 117 E N 2.596 122.773 120.200 -0.038 0.000 2.130 117 E HA -0.176 4.174 4.350 0.000 0.000 0.196 117 E C -0.205 176.372 176.600 -0.038 0.000 0.998 117 E CA 1.316 57.696 56.400 -0.033 0.000 0.806 117 E CB 0.194 29.877 29.700 -0.029 0.000 0.738 117 E HN 0.556 nan 8.360 nan 0.000 0.459 118 K N -0.358 120.009 120.400 -0.055 0.000 2.536 118 K HA 0.235 4.555 4.320 0.000 0.000 0.269 118 K C -2.518 174.038 176.600 -0.073 0.000 0.965 118 K CA -2.005 54.249 56.287 -0.056 0.000 0.860 118 K CB 2.310 34.778 32.500 -0.054 0.000 1.423 118 K HN -0.189 nan 8.250 nan 0.000 0.438 119 P HA 0.028 nan 4.420 nan 0.000 0.263 119 P C 0.423 177.675 177.300 -0.079 0.000 1.386 119 P CA 0.596 63.661 63.100 -0.058 0.000 0.797 119 P CB -0.193 31.487 31.700 -0.035 0.000 1.381 120 I N -1.634 118.859 120.570 -0.127 0.000 4.891 120 I HA -0.451 3.719 4.170 0.000 0.000 0.038 120 I C 0.809 176.880 176.117 -0.077 0.000 0.635 120 I CA 1.803 62.998 61.300 -0.175 0.000 0.296 120 I CB -1.637 36.250 38.000 -0.189 0.000 0.368 120 I HN 0.158 nan 8.210 nan 0.000 0.150 121 K N 1.748 122.129 120.400 -0.032 0.000 3.239 121 K HA -0.177 4.143 4.320 0.000 0.000 0.270 121 K C -0.530 176.088 176.600 0.029 0.000 1.049 121 K CA 1.461 57.748 56.287 -0.001 0.000 0.769 121 K CB -0.627 31.865 32.500 -0.015 0.000 1.305 121 K HN 0.512 nan 8.250 nan 0.000 0.469 122 E N 0.726 120.972 120.200 0.078 0.000 3.127 122 E HA 0.095 4.445 4.350 0.000 0.000 0.338 122 E C -0.428 176.303 176.600 0.219 0.000 1.049 122 E CA -0.516 55.963 56.400 0.133 0.000 0.864 122 E CB 0.821 30.618 29.700 0.161 0.000 1.247 122 E HN 0.245 nan 8.360 nan 0.000 0.452 123 L N 1.431 122.735 121.223 0.136 0.000 2.456 123 L HA 0.599 4.939 4.340 0.000 0.000 0.246 123 L C 1.189 178.090 176.870 0.051 0.000 1.238 123 L CA 1.065 55.971 54.840 0.110 0.000 0.826 123 L CB 0.163 42.257 42.059 0.057 0.000 1.150 123 L HN 0.874 nan 8.230 nan 0.000 0.514 124 G N -0.240 108.539 108.800 -0.036 0.000 2.315 124 G HA2 -0.008 3.952 3.960 0.000 0.000 0.296 124 G HA3 -0.008 3.952 3.960 0.000 0.000 0.296 124 G C -1.434 173.333 174.900 -0.221 0.000 1.289 124 G CA -0.787 44.187 45.100 -0.210 0.000 0.996 124 G HN 0.403 nan 8.290 nan 0.000 0.487 125 E N 0.694 120.701 120.200 -0.321 0.000 2.400 125 E HA 0.328 4.678 4.350 0.000 0.000 0.232 125 E C -1.117 175.356 176.600 -0.213 0.000 0.988 125 E CA -0.262 56.026 56.400 -0.187 0.000 0.823 125 E CB 0.613 30.242 29.700 -0.118 0.000 1.246 125 E HN 0.430 nan 8.360 nan 0.000 0.441 126 Y N 0.536 120.839 120.300 0.005 0.000 2.452 126 Y HA 0.108 4.658 4.550 0.000 0.000 0.348 126 Y C 0.799 176.703 175.900 0.007 0.000 0.985 126 Y CA -0.623 57.480 58.100 0.006 0.000 1.214 126 Y CB 0.916 39.380 38.460 0.006 0.000 1.136 126 Y HN 0.074 nan 8.280 nan 0.000 0.523 127 V N 6.590 126.595 119.914 0.151 0.000 2.125 127 V HA 0.068 4.188 4.120 0.000 0.000 0.263 127 V C 0.390 176.542 176.094 0.096 0.000 1.365 127 V CA -0.316 62.041 62.300 0.094 0.000 1.276 127 V CB -0.907 30.949 31.823 0.055 0.000 1.350 127 V HN 0.635 nan 8.190 nan 0.000 0.487 128 L N 2.184 123.465 121.223 0.097 0.000 2.776 128 L HA 0.536 4.876 4.340 0.000 0.000 0.165 128 L C 0.909 177.815 176.870 0.061 0.000 1.145 128 L CA 0.919 55.801 54.840 0.070 0.000 1.230 128 L CB 0.479 42.566 42.059 0.045 0.000 2.044 128 L HN 0.517 nan 8.230 nan 0.000 0.484 129 T N -2.117 112.474 114.554 0.062 0.000 2.868 129 T HA 0.370 4.720 4.350 0.000 0.000 0.306 129 T C -1.430 173.351 174.700 0.134 0.000 1.224 129 T CA -0.252 61.895 62.100 0.078 0.000 1.012 129 T CB 1.552 70.448 68.868 0.046 0.000 1.221 129 T HN 0.242 nan 8.240 nan 0.000 0.499 130 Y N 1.374 121.659 120.300 -0.024 0.000 2.862 130 Y HA 0.822 5.372 4.550 0.000 0.000 0.347 130 Y C -0.065 175.806 175.900 -0.048 0.000 1.234 130 Y CA -0.944 57.135 58.100 -0.034 0.000 1.204 130 Y CB 0.971 39.409 38.460 -0.036 0.000 1.464 130 Y HN 0.583 nan 8.280 nan 0.000 0.710 131 K N 0.246 120.228 120.400 -0.697 0.000 2.735 131 K HA 0.310 4.630 4.320 0.000 0.000 0.295 131 K C -2.909 173.314 176.600 -0.627 0.000 1.052 131 K CA -1.572 54.409 56.287 -0.509 0.000 0.853 131 K CB 2.255 34.558 32.500 -0.328 0.000 1.535 131 K HN 0.338 nan 8.250 nan 0.000 0.383 132 P HA 0.302 nan 4.420 nan 0.000 0.325 132 P C -0.634 176.398 177.300 -0.446 0.000 1.298 132 P CA 0.047 62.994 63.100 -0.255 0.000 0.771 132 P CB 0.412 32.105 31.700 -0.012 0.000 1.389 133 H N -3.452 115.592 119.070 -0.042 0.000 1.452 133 H HA -0.217 4.339 4.556 0.000 0.000 0.090 133 H C -1.769 173.555 175.328 -0.006 0.000 0.957 133 H CA 0.268 56.304 56.048 -0.019 0.000 1.901 133 H CB -3.471 26.283 29.762 -0.013 0.000 2.257 133 H HN 0.239 nan 8.280 nan 0.000 0.961 134 P HA -0.026 nan 4.420 nan 0.000 0.227 134 P C -0.550 176.675 177.300 -0.126 0.000 1.036 134 P CA 1.175 64.262 63.100 -0.022 0.000 1.080 134 P CB -0.163 31.594 31.700 0.096 0.000 1.046 135 E N 1.029 121.190 120.200 -0.064 0.000 2.392 135 E HA 0.259 4.609 4.350 0.000 0.000 0.259 135 E C -0.033 176.583 176.600 0.027 0.000 1.108 135 E CA -0.449 55.931 56.400 -0.034 0.000 0.916 135 E CB 0.843 30.536 29.700 -0.011 0.000 0.989 135 E HN 0.116 nan 8.360 nan 0.000 0.432 136 V N 3.588 123.560 119.914 0.096 0.000 2.443 136 V HA 0.306 4.426 4.120 0.000 0.000 0.272 136 V C -2.614 173.536 176.094 0.094 0.000 1.002 136 V CA -2.342 60.012 62.300 0.091 0.000 0.840 136 V CB 1.307 33.184 31.823 0.089 0.000 1.042 136 V HN 0.500 nan 8.190 nan 0.000 0.446 137 P HA 0.387 nan 4.420 nan 0.000 0.276 137 P C -0.896 176.423 177.300 0.031 0.000 1.235 137 P CA 0.020 63.154 63.100 0.056 0.000 0.772 137 P CB 1.234 32.960 31.700 0.044 0.000 0.871 138 I N 1.358 121.944 120.570 0.027 0.000 2.474 138 I HA 0.437 4.607 4.170 0.000 0.000 0.294 138 I C 0.508 176.643 176.117 0.030 0.000 1.005 138 I CA -0.901 60.403 61.300 0.006 0.000 1.113 138 I CB 1.331 39.310 38.000 -0.034 0.000 1.289 138 I HN 0.311 nan 8.210 nan 0.000 0.436 139 Q N 4.138 123.957 119.800 0.031 0.000 2.227 139 Q HA 0.726 5.066 4.340 0.000 0.000 0.245 139 Q C -1.606 174.426 176.000 0.053 0.000 0.926 139 Q CA -0.859 54.974 55.803 0.050 0.000 0.895 139 Q CB 1.907 30.669 28.738 0.039 0.000 1.230 139 Q HN 0.688 nan 8.270 nan 0.000 0.450 140 L N 2.688 123.962 121.223 0.086 0.000 2.404 140 L HA 0.434 4.774 4.340 0.000 0.000 0.272 140 L C -1.676 175.247 176.870 0.089 0.000 0.980 140 L CA -0.175 54.717 54.840 0.087 0.000 0.836 140 L CB 1.652 43.775 42.059 0.107 0.000 1.238 140 L HN 0.544 nan 8.230 nan 0.000 0.408 141 K N 5.499 125.931 120.400 0.053 0.000 2.266 141 K HA 0.466 4.786 4.320 0.000 0.000 0.274 141 K C -0.763 175.864 176.600 0.044 0.000 1.090 141 K CA -0.690 55.618 56.287 0.036 0.000 0.925 141 K CB 1.106 33.617 32.500 0.019 0.000 1.225 141 K HN 0.500 nan 8.250 nan 0.000 0.458 142 V N 0.803 120.755 119.914 0.063 0.000 2.439 142 V HA 0.156 4.276 4.120 0.000 0.000 0.271 142 V C 0.342 176.461 176.094 0.043 0.000 1.040 142 V CA -0.575 61.763 62.300 0.064 0.000 1.002 142 V CB 0.895 32.778 31.823 0.099 0.000 1.000 142 V HN 0.591 nan 8.190 nan 0.000 0.477 143 S N 3.874 119.594 115.700 0.034 0.000 2.501 143 S HA 0.693 5.163 4.470 0.000 0.000 0.301 143 S C 0.126 174.743 174.600 0.027 0.000 1.096 143 S CA -0.620 57.596 58.200 0.026 0.000 1.063 143 S CB 1.642 64.853 63.200 0.019 0.000 1.042 143 S HN 0.643 nan 8.310 nan 0.000 0.494 144 V N 3.661 123.591 119.914 0.026 0.000 3.976 144 V HA 0.243 4.363 4.120 0.000 0.000 0.288 144 V C 0.354 176.457 176.094 0.015 0.000 1.047 144 V CA -0.063 62.253 62.300 0.027 0.000 1.072 144 V CB -0.668 31.171 31.823 0.026 0.000 1.191 144 V HN 1.021 nan 8.190 nan 0.000 0.464 145 V N -2.098 117.820 119.914 0.005 0.000 3.615 145 V HA 0.258 4.378 4.120 0.000 0.000 0.516 145 V C -0.202 175.886 176.094 -0.011 0.000 0.682 145 V CA 0.298 62.594 62.300 -0.007 0.000 2.071 145 V CB -1.747 30.073 31.823 -0.004 0.000 2.489 145 V HN 2.496 nan 8.190 nan 0.000 0.512 146 A N 0.000 122.808 122.820 -0.020 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486