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 2pn2_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXTTSK VTYQGDLRTS AIHLQSNNEI ITDAPVDNQG KGEAFSPTDL DATA SEQUENCE LATSLASCXL TIIGIKARDX EIDIAGTTAE VTKVXAADPR RVSEVHIAIT DATA SEQUENCE FNQELDDKTQ KIFYNTALTC PVAKSIHPDI FQKVIIH 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.779 176.870 -0.152 0.000 1.165 -4 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 -4 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 -3 Y N 3.140 123.487 120.300 0.077 0.000 2.516 -3 Y HA 0.231 4.787 4.550 0.010 0.000 0.291 -3 Y C 0.435 176.396 175.900 0.101 0.000 1.131 -3 Y CA -0.396 57.747 58.100 0.072 0.000 1.281 -3 Y CB -0.677 37.820 38.460 0.063 0.000 1.013 -3 Y HN 0.366 nan 8.280 nan 0.000 0.554 -2 F N 3.262 123.209 119.950 -0.005 0.000 2.427 -2 F HA 0.358 4.890 4.527 0.008 0.000 0.352 -2 F C -0.264 175.539 175.800 0.005 0.000 1.100 -2 F CA -0.819 57.204 58.000 0.039 0.000 1.191 -2 F CB 0.684 39.682 39.000 -0.004 0.000 1.128 -2 F HN 0.031 nan 8.300 nan 0.000 0.533 -1 Q N 4.548 123.906 119.800 -0.737 0.000 2.331 -1 Q HA 0.446 4.792 4.340 0.009 0.000 0.267 -1 Q C 0.183 175.651 176.000 -0.887 0.000 1.006 -1 Q CA -0.931 54.547 55.803 -0.541 0.000 0.818 -1 Q CB 1.934 30.494 28.738 -0.297 0.000 1.276 -1 Q HN 0.908 nan 8.270 nan 0.000 0.450 3 T N 1.757 116.286 114.554 -0.042 0.000 2.866 3 T HA 0.246 4.601 4.350 0.009 0.000 0.250 3 T C 0.916 175.588 174.700 -0.047 0.000 1.033 3 T CA 1.025 63.105 62.100 -0.032 0.000 1.145 3 T CB 0.029 68.915 68.868 0.030 0.000 0.866 3 T HN 0.867 nan 8.240 nan 0.000 0.434 4 S N -0.005 115.687 115.700 -0.013 0.000 2.625 4 S HA 0.734 5.209 4.470 0.009 0.000 0.271 4 S C -1.633 172.964 174.600 -0.005 0.000 1.161 4 S CA -1.098 57.103 58.200 0.002 0.000 0.820 4 S CB 2.651 65.882 63.200 0.052 0.000 1.137 4 S HN 0.063 nan 8.310 nan 0.000 0.470 5 K N 1.168 121.569 120.400 0.001 0.000 2.502 5 K HA 0.665 4.990 4.320 0.009 0.000 0.254 5 K C -1.680 174.928 176.600 0.013 0.000 0.947 5 K CA -0.578 55.710 56.287 0.002 0.000 0.834 5 K CB 1.367 33.864 32.500 -0.006 0.000 1.112 5 K HN 0.651 nan 8.250 nan 0.000 0.427 6 V N 3.472 123.398 119.914 0.020 0.000 2.472 6 V HA 0.544 4.669 4.120 0.009 0.000 0.290 6 V C -0.314 175.806 176.094 0.042 0.000 1.037 6 V CA -0.654 61.665 62.300 0.031 0.000 0.908 6 V CB 1.847 33.693 31.823 0.037 0.000 0.985 6 V HN 0.850 nan 8.190 nan 0.000 0.454 7 T N 3.845 118.427 114.554 0.047 0.000 2.812 7 T HA 0.368 4.724 4.350 0.009 0.000 0.282 7 T C -0.911 173.840 174.700 0.086 0.000 0.990 7 T CA -0.267 61.868 62.100 0.057 0.000 0.960 7 T CB 0.842 69.724 68.868 0.024 0.000 0.948 7 T HN 0.519 nan 8.240 nan 0.000 0.438 8 Y N 3.096 123.397 120.300 0.002 0.000 2.480 8 Y HA 0.173 4.728 4.550 0.008 0.000 0.341 8 Y C 1.237 177.139 175.900 0.003 0.000 1.031 8 Y CA -0.233 57.868 58.100 0.003 0.000 1.295 8 Y CB 0.511 38.972 38.460 0.002 0.000 1.162 8 Y HN 0.659 nan 8.280 nan 0.000 0.523 9 Q N 4.850 124.326 119.800 -0.540 0.000 2.247 9 Q HA 0.293 4.638 4.340 0.009 0.000 0.204 9 Q C 0.675 176.368 176.000 -0.512 0.000 0.872 9 Q CA 0.276 55.844 55.803 -0.392 0.000 0.951 9 Q CB 0.472 29.080 28.738 -0.217 0.000 1.099 9 Q HN 1.060 nan 8.270 nan 0.000 0.501 10 G N 1.474 109.641 108.800 -1.056 0.000 2.746 10 G HA2 -0.203 3.763 3.960 0.009 0.000 0.685 10 G HA3 -0.203 3.763 3.960 0.009 0.000 0.685 10 G C -0.572 174.113 174.900 -0.359 0.000 1.350 10 G CA -0.502 44.255 45.100 -0.571 0.000 0.837 10 G HN 0.319 nan 8.290 nan 0.000 0.564 11 D N -0.740 119.605 120.400 -0.091 0.000 2.837 11 D HA -0.200 4.445 4.640 0.009 0.000 0.230 11 D C 1.572 177.879 176.300 0.012 0.000 1.152 11 D CA 1.491 55.478 54.000 -0.022 0.000 0.736 11 D CB -1.216 39.556 40.800 -0.046 0.000 1.084 11 D HN 1.758 nan 8.370 nan 0.000 0.429 12 L N -3.071 118.222 121.223 0.116 0.000 4.040 12 L HA -0.310 4.035 4.340 0.009 0.000 0.410 12 L C 0.845 177.790 176.870 0.124 0.000 1.187 12 L CA 1.092 56.063 54.840 0.219 0.000 0.956 12 L CB -1.455 40.687 42.059 0.139 0.000 2.022 12 L HN 0.294 nan 8.230 nan 0.000 0.897 13 R N 0.916 121.386 120.500 -0.050 0.000 2.532 13 R HA 0.652 4.997 4.340 0.009 0.000 0.295 13 R C 0.139 176.389 176.300 -0.084 0.000 0.968 13 R CA 0.294 56.355 56.100 -0.064 0.000 0.916 13 R CB 1.674 31.908 30.300 -0.109 0.000 1.124 13 R HN 0.165 nan 8.270 nan 0.000 0.463 14 T N -0.410 114.153 114.554 0.016 0.000 2.907 14 T HA 0.466 4.821 4.350 0.009 0.000 0.292 14 T C -0.838 173.871 174.700 0.015 0.000 1.043 14 T CA -0.751 61.374 62.100 0.041 0.000 1.003 14 T CB 1.803 70.735 68.868 0.107 0.000 1.084 14 T HN 0.416 nan 8.240 nan 0.000 0.483 15 S N 0.568 116.276 115.700 0.013 0.000 2.561 15 S HA 0.726 5.202 4.470 0.009 0.000 0.303 15 S C -0.809 173.801 174.600 0.016 0.000 1.110 15 S CA -0.559 57.646 58.200 0.008 0.000 1.034 15 S CB 0.572 63.769 63.200 -0.005 0.000 1.010 15 S HN 1.311 nan 8.310 nan 0.000 0.482 16 A N 5.379 128.207 122.820 0.014 0.000 2.330 16 A HA 0.763 5.089 4.320 0.009 0.000 0.313 16 A C -0.903 176.694 177.584 0.022 0.000 1.124 16 A CA -0.663 51.384 52.037 0.018 0.000 0.774 16 A CB 0.624 19.632 19.000 0.014 0.000 1.198 16 A HN 0.722 nan 8.150 nan 0.000 0.465 17 I N 3.113 123.700 120.570 0.028 0.000 2.378 17 I HA 0.232 4.407 4.170 0.009 0.000 0.291 17 I C 0.136 176.290 176.117 0.063 0.000 0.992 17 I CA -0.224 61.099 61.300 0.038 0.000 1.154 17 I CB 1.321 39.331 38.000 0.017 0.000 1.315 17 I HN 0.778 nan 8.210 nan 0.000 0.448 18 H N 6.879 125.939 119.070 -0.017 0.000 2.782 18 H HA 0.284 4.845 4.556 0.007 0.000 0.285 18 H C 1.010 176.330 175.328 -0.012 0.000 1.093 18 H CA -0.180 55.857 56.048 -0.017 0.000 1.410 18 H CB 1.566 31.314 29.762 -0.022 0.000 1.439 18 H HN 0.671 nan 8.280 nan 0.000 0.469 19 L N 4.514 125.557 121.223 -0.301 0.000 1.976 19 L HA -0.355 3.991 4.340 0.009 0.000 0.223 19 L C 2.785 179.525 176.870 -0.215 0.000 1.081 19 L CA 3.560 58.263 54.840 -0.227 0.000 0.784 19 L CB -2.214 39.721 42.059 -0.207 0.000 0.896 19 L HN 0.819 nan 8.230 nan 0.000 0.438 20 Q N -0.371 119.212 119.800 -0.362 0.000 2.061 20 Q HA -0.228 4.117 4.340 0.009 0.000 0.204 20 Q C 2.629 178.633 176.000 0.007 0.000 0.984 20 Q CA 3.400 59.117 55.803 -0.143 0.000 0.846 20 Q CB -1.343 27.334 28.738 -0.102 0.000 0.902 20 Q HN 1.449 nan 8.270 nan 0.000 0.421 21 S N -1.072 114.718 115.700 0.151 0.000 2.458 21 S HA 0.052 4.528 4.470 0.009 0.000 0.223 21 S C 1.123 175.783 174.600 0.099 0.000 1.019 21 S CA 0.877 59.181 58.200 0.173 0.000 0.937 21 S CB 0.164 63.514 63.200 0.251 0.000 0.788 21 S HN 0.785 nan 8.310 nan 0.000 0.511 22 N N 1.178 119.930 118.700 0.087 0.000 2.829 22 N HA -0.157 4.588 4.740 0.009 0.000 0.250 22 N C -0.736 174.806 175.510 0.053 0.000 1.090 22 N CA 0.761 53.840 53.050 0.047 0.000 0.781 22 N CB -2.268 36.233 38.487 0.023 0.000 1.124 22 N HN 0.616 nan 8.380 nan 0.000 0.559 23 N N 1.117 119.863 118.700 0.078 0.000 2.515 23 N HA 0.310 5.056 4.740 0.009 0.000 0.279 23 N C -0.602 174.929 175.510 0.035 0.000 1.164 23 N CA 0.004 53.077 53.050 0.039 0.000 0.982 23 N CB 0.838 39.332 38.487 0.011 0.000 1.170 23 N HN 0.321 nan 8.380 nan 0.000 0.474 24 E N 1.892 122.100 120.200 0.014 0.000 2.199 24 E HA 0.482 4.837 4.350 0.009 0.000 0.269 24 E C -0.971 175.627 176.600 -0.005 0.000 0.899 24 E CA -0.688 55.718 56.400 0.009 0.000 0.772 24 E CB 0.915 30.621 29.700 0.009 0.000 1.155 24 E HN 0.612 nan 8.360 nan 0.000 0.408 25 I N 1.445 122.009 120.570 -0.010 0.000 2.647 25 I HA 0.545 4.720 4.170 0.009 0.000 0.295 25 I C -1.107 175.010 176.117 -0.001 0.000 1.078 25 I CA -1.110 60.176 61.300 -0.023 0.000 1.048 25 I CB 1.626 39.578 38.000 -0.080 0.000 1.239 25 I HN 0.326 nan 8.210 nan 0.000 0.421 26 I N 3.914 124.497 120.570 0.023 0.000 2.493 26 I HA 0.538 4.714 4.170 0.009 0.000 0.298 26 I C 0.300 176.458 176.117 0.068 0.000 0.998 26 I CA -0.245 61.078 61.300 0.039 0.000 1.137 26 I CB 2.030 40.056 38.000 0.043 0.000 1.310 26 I HN 0.863 nan 8.210 nan 0.000 0.445 27 T N 0.830 115.420 114.554 0.061 0.000 2.907 27 T HA 0.720 5.075 4.350 0.009 0.000 0.292 27 T C -0.886 173.855 174.700 0.068 0.000 1.043 27 T CA -0.747 61.404 62.100 0.085 0.000 1.003 27 T CB 2.671 71.586 68.868 0.078 0.000 1.084 27 T HN 0.388 nan 8.240 nan 0.000 0.483 28 D N 0.552 120.994 120.400 0.071 0.000 2.732 28 D HA 0.620 5.265 4.640 0.009 0.000 0.229 28 D C -0.348 175.985 176.300 0.054 0.000 1.152 28 D CA -0.396 53.634 54.000 0.051 0.000 0.854 28 D CB 2.153 42.972 40.800 0.032 0.000 1.590 28 D HN 0.942 nan 8.370 nan 0.000 0.468 29 A N 2.076 124.928 122.820 0.054 0.000 2.407 29 A HA 0.559 4.885 4.320 0.009 0.000 0.248 29 A C -2.277 175.324 177.584 0.028 0.000 1.082 29 A CA -0.796 51.268 52.037 0.046 0.000 0.785 29 A CB -0.135 18.896 19.000 0.051 0.000 1.020 29 A HN 0.278 nan 8.150 nan 0.000 0.489 30 P HA 0.133 nan 4.420 nan 0.000 0.271 30 P C 0.966 178.270 177.300 0.007 0.000 1.233 30 P CA -0.380 62.724 63.100 0.008 0.000 0.789 30 P CB 0.399 32.101 31.700 0.003 0.000 0.951 31 V N 0.356 120.270 119.914 0.001 0.000 2.594 31 V HA -0.262 3.863 4.120 0.009 0.000 0.253 31 V C 2.545 178.640 176.094 0.003 0.000 1.069 31 V CA 2.549 64.850 62.300 0.001 0.000 1.082 31 V CB -2.095 29.726 31.823 -0.003 0.000 0.680 31 V HN 0.686 nan 8.190 nan 0.000 0.469 32 D N 1.555 121.956 120.400 0.001 0.000 2.191 32 D HA -0.229 4.416 4.640 0.009 0.000 0.195 32 D C 1.182 177.485 176.300 0.005 0.000 1.003 32 D CA 1.643 55.644 54.000 0.002 0.000 0.867 32 D CB -0.533 40.267 40.800 0.000 0.000 0.926 32 D HN 0.726 nan 8.370 nan 0.000 0.450 33 N N -1.224 117.481 118.700 0.009 0.000 2.679 33 N HA 0.182 4.927 4.740 0.009 0.000 0.302 33 N C -0.356 175.165 175.510 0.017 0.000 1.941 33 N CA 0.188 53.245 53.050 0.012 0.000 0.875 33 N CB 0.580 39.074 38.487 0.012 0.000 1.278 33 N HN 0.560 nan 8.380 nan 0.000 0.490 34 Q N -1.402 118.407 119.800 0.015 0.000 2.452 34 Q HA -0.147 4.198 4.340 0.009 0.000 0.248 34 Q C 0.399 176.413 176.000 0.023 0.000 0.874 34 Q CA 1.262 57.076 55.803 0.018 0.000 1.208 34 Q CB -1.775 26.975 28.738 0.020 0.000 1.569 34 Q HN 0.686 nan 8.270 nan 0.000 0.579 35 G N 0.225 109.039 108.800 0.023 0.000 2.547 35 G HA2 0.309 4.274 3.960 0.009 0.000 0.291 35 G HA3 0.309 4.274 3.960 0.009 0.000 0.291 35 G C 0.460 175.368 174.900 0.013 0.000 1.211 35 G CA -0.416 44.700 45.100 0.026 0.000 0.950 35 G HN 0.100 nan 8.290 nan 0.000 0.504 36 K N -0.141 120.264 120.400 0.009 0.000 2.288 36 K HA 0.080 4.405 4.320 0.009 0.000 0.201 36 K C 1.859 178.457 176.600 -0.002 0.000 1.048 36 K CA 0.669 56.956 56.287 -0.000 0.000 0.956 36 K CB 0.051 32.547 32.500 -0.007 0.000 0.746 36 K HN 0.810 nan 8.250 nan 0.000 0.461 37 G N 2.995 111.796 108.800 0.001 0.000 2.269 37 G HA2 -0.319 3.646 3.960 0.009 0.000 0.277 37 G HA3 -0.319 3.646 3.960 0.009 0.000 0.277 37 G C 0.130 175.019 174.900 -0.017 0.000 1.008 37 G CA 1.085 46.180 45.100 -0.007 0.000 0.774 37 G HN 0.668 nan 8.290 nan 0.000 0.511 38 E N -0.965 119.229 120.200 -0.010 0.000 2.542 38 E HA 0.667 5.022 4.350 0.009 0.000 0.224 38 E C 0.351 176.950 176.600 -0.001 0.000 1.110 38 E CA 0.036 56.427 56.400 -0.015 0.000 1.350 38 E CB 0.372 30.064 29.700 -0.012 0.000 1.302 38 E HN 1.259 nan 8.360 nan 0.000 0.435 39 A N 0.470 123.292 122.820 0.004 0.000 2.566 39 A HA 0.464 4.790 4.320 0.009 0.000 0.290 39 A C -1.230 176.391 177.584 0.061 0.000 1.071 39 A CA -0.980 51.091 52.037 0.056 0.000 0.658 39 A CB 0.357 19.416 19.000 0.098 0.000 1.285 39 A HN 0.204 nan 8.150 nan 0.000 0.427 40 F N 2.037 121.982 119.950 -0.009 0.000 2.629 40 F HA 0.290 4.823 4.527 0.010 0.000 0.377 40 F C 1.750 177.548 175.800 -0.004 0.000 1.101 40 F CA 1.595 59.590 58.000 -0.009 0.000 1.301 40 F CB 0.663 39.656 39.000 -0.011 0.000 1.062 40 F HN 0.629 nan 8.300 nan 0.000 0.583 41 S N 3.573 119.376 115.700 0.171 0.000 2.614 41 S HA 0.285 4.760 4.470 0.009 0.000 0.265 41 S C -1.917 172.755 174.600 0.119 0.000 1.303 41 S CA -1.153 57.114 58.200 0.112 0.000 1.000 41 S CB 1.373 64.612 63.200 0.065 0.000 0.935 41 S HN 0.360 nan 8.310 nan 0.000 0.551 42 P HA -0.117 nan 4.420 nan 0.000 0.215 42 P C 1.827 179.155 177.300 0.047 0.000 1.153 42 P CA 2.065 65.197 63.100 0.053 0.000 0.853 42 P CB -0.425 31.300 31.700 0.042 0.000 0.788 43 T N -3.845 110.737 114.554 0.046 0.000 2.867 43 T HA -0.129 4.227 4.350 0.009 0.000 0.268 43 T C 1.462 176.195 174.700 0.055 0.000 1.057 43 T CA 1.227 63.349 62.100 0.037 0.000 1.136 43 T CB -1.090 67.791 68.868 0.023 0.000 0.874 43 T HN -0.018 nan 8.240 nan 0.000 0.466 44 D N 1.243 121.698 120.400 0.092 0.000 2.123 44 D HA -0.037 4.608 4.640 0.009 0.000 0.196 44 D C 1.987 178.413 176.300 0.210 0.000 0.992 44 D CA 0.692 54.788 54.000 0.160 0.000 0.833 44 D CB -0.484 40.449 40.800 0.222 0.000 0.954 44 D HN 0.266 nan 8.370 nan 0.000 0.455 45 L N 0.816 122.127 121.223 0.145 0.000 2.046 45 L HA -0.091 4.255 4.340 0.009 0.000 0.208 45 L C 2.304 179.152 176.870 -0.036 0.000 1.077 45 L CA 1.192 56.014 54.840 -0.031 0.000 0.747 45 L CB -0.624 41.385 42.059 -0.083 0.000 0.896 45 L HN 0.059 nan 8.230 nan 0.000 0.432 46 L N -1.086 120.136 121.223 -0.002 0.000 2.017 46 L HA -0.170 4.175 4.340 0.009 0.000 0.208 46 L C 2.465 179.333 176.870 -0.003 0.000 1.073 46 L CA 1.703 56.538 54.840 -0.007 0.000 0.745 46 L CB -0.495 41.568 42.059 0.006 0.000 0.894 46 L HN 0.263 nan 8.230 nan 0.000 0.432 47 A N -0.558 122.271 122.820 0.015 0.000 1.883 47 A HA -0.220 4.105 4.320 0.009 0.000 0.217 47 A C 2.238 179.828 177.584 0.011 0.000 1.186 47 A CA 2.441 54.484 52.037 0.010 0.000 0.624 47 A CB -1.249 17.758 19.000 0.012 0.000 0.822 47 A HN 0.551 nan 8.150 nan 0.000 0.444 48 T N 0.555 115.132 114.554 0.039 0.000 2.788 48 T HA -0.151 4.205 4.350 0.009 0.000 0.268 48 T C 2.300 176.981 174.700 -0.032 0.000 1.044 48 T CA 1.873 63.993 62.100 0.033 0.000 1.139 48 T CB -0.499 68.433 68.868 0.107 0.000 0.867 48 T HN 0.816 nan 8.240 nan 0.000 0.454 49 S N 1.903 117.569 115.700 -0.057 0.000 2.383 49 S HA -0.094 4.381 4.470 0.009 0.000 0.229 49 S C 2.028 176.597 174.600 -0.051 0.000 1.030 49 S CA 0.836 58.995 58.200 -0.068 0.000 1.002 49 S CB -0.714 62.445 63.200 -0.068 0.000 0.829 49 S HN 0.283 nan 8.310 nan 0.000 0.467 50 L N 2.272 123.473 121.223 -0.038 0.000 2.017 50 L HA 0.145 4.490 4.340 0.009 0.000 0.208 50 L C 2.761 179.602 176.870 -0.048 0.000 1.073 50 L CA 1.883 56.700 54.840 -0.038 0.000 0.745 50 L CB -1.480 40.560 42.059 -0.031 0.000 0.894 50 L HN 0.368 nan 8.230 nan 0.000 0.432 51 A N -1.604 121.190 122.820 -0.045 0.000 1.902 51 A HA -0.186 4.140 4.320 0.009 0.000 0.217 51 A C 2.398 179.944 177.584 -0.064 0.000 1.181 51 A CA 1.980 53.985 52.037 -0.054 0.000 0.623 51 A CB -0.996 17.979 19.000 -0.041 0.000 0.818 51 A HN 0.526 nan 8.150 nan 0.000 0.443 52 S N -1.284 114.379 115.700 -0.060 0.000 2.368 52 S HA -0.132 4.343 4.470 0.009 0.000 0.225 52 S C 1.337 175.895 174.600 -0.069 0.000 1.030 52 S CA 0.774 58.933 58.200 -0.069 0.000 0.999 52 S CB -0.828 62.326 63.200 -0.076 0.000 0.844 52 S HN 0.727 nan 8.310 nan 0.000 0.459 56 T N 0.941 115.446 114.554 -0.082 0.000 2.737 56 T HA -0.090 4.265 4.350 0.009 0.000 0.265 56 T C 1.682 176.348 174.700 -0.057 0.000 1.038 56 T CA 1.828 63.889 62.100 -0.065 0.000 1.144 56 T CB 0.102 68.937 68.868 -0.056 0.000 0.866 56 T HN 0.229 nan 8.240 nan 0.000 0.434 57 I N 0.462 121.002 120.570 -0.050 0.000 2.394 57 I HA -0.081 4.095 4.170 0.009 0.000 0.251 57 I C 2.007 178.103 176.117 -0.035 0.000 1.136 57 I CA 1.141 62.423 61.300 -0.030 0.000 1.425 57 I CB -0.068 37.921 38.000 -0.019 0.000 1.079 57 I HN 0.232 nan 8.210 nan 0.000 0.425 58 I N 0.538 121.059 120.570 -0.083 0.000 2.226 58 I HA -0.221 3.955 4.170 0.009 0.000 0.245 58 I C 2.552 178.532 176.117 -0.229 0.000 1.100 58 I CA 1.456 62.636 61.300 -0.199 0.000 1.374 58 I CB -0.866 36.954 38.000 -0.301 0.000 1.057 58 I HN 0.301 nan 8.210 nan 0.000 0.413 59 G N 1.100 109.813 108.800 -0.146 0.000 2.442 59 G HA2 -0.216 3.750 3.960 0.009 0.000 0.219 59 G HA3 -0.216 3.750 3.960 0.009 0.000 0.219 59 G C 1.689 176.566 174.900 -0.039 0.000 1.141 59 G CA 0.650 45.694 45.100 -0.093 0.000 0.763 59 G HN 0.325 nan 8.290 nan 0.000 0.554 60 I N -0.001 120.555 120.570 -0.023 0.000 2.226 60 I HA -0.128 4.047 4.170 0.009 0.000 0.245 60 I C 2.725 178.865 176.117 0.038 0.000 1.100 60 I CA 1.375 62.679 61.300 0.007 0.000 1.374 60 I CB -0.125 37.880 38.000 0.007 0.000 1.057 60 I HN 0.095 nan 8.210 nan 0.000 0.413 61 K N 1.245 121.682 120.400 0.062 0.000 2.057 61 K HA -0.060 4.265 4.320 0.009 0.000 0.206 61 K C 2.086 178.815 176.600 0.214 0.000 1.050 61 K CA 1.453 57.832 56.287 0.154 0.000 0.935 61 K CB -0.290 32.367 32.500 0.261 0.000 0.715 61 K HN 0.271 nan 8.250 nan 0.000 0.439 62 A N 0.749 123.666 122.820 0.161 0.000 1.972 62 A HA -0.169 4.156 4.320 0.009 0.000 0.219 62 A C 2.149 179.801 177.584 0.112 0.000 1.169 62 A CA 1.607 53.754 52.037 0.183 0.000 0.635 62 A CB -0.514 18.504 19.000 0.030 0.000 0.810 62 A HN 0.327 nan 8.150 nan 0.000 0.446 63 R N 0.078 120.617 120.500 0.064 0.000 2.066 63 R HA -0.090 4.256 4.340 0.009 0.000 0.232 63 R C 0.008 176.339 176.300 0.051 0.000 1.131 63 R CA 1.216 57.344 56.100 0.046 0.000 0.955 63 R CB -0.344 29.972 30.300 0.027 0.000 0.851 63 R HN 0.422 nan 8.270 nan 0.000 0.432 67 I N 1.355 121.977 120.570 0.086 0.000 2.382 67 I HA 0.227 4.403 4.170 0.009 0.000 0.286 67 I C -0.201 175.974 176.117 0.097 0.000 1.002 67 I CA -0.819 60.543 61.300 0.103 0.000 1.135 67 I CB 1.231 39.336 38.000 0.175 0.000 1.288 67 I HN 0.010 nan 8.210 nan 0.000 0.448 68 D N 7.557 128.003 120.400 0.076 0.000 2.339 68 D HA 0.190 4.836 4.640 0.009 0.000 0.256 68 D C 0.524 176.877 176.300 0.089 0.000 1.214 68 D CA -0.073 53.966 54.000 0.065 0.000 0.877 68 D CB 1.014 41.844 40.800 0.049 0.000 1.111 68 D HN 0.561 nan 8.370 nan 0.000 0.478 69 I N 0.940 121.560 120.570 0.084 0.000 3.927 69 I HA 0.455 4.630 4.170 0.009 0.000 0.332 69 I C 0.568 176.721 176.117 0.059 0.000 1.485 69 I CA -0.844 60.528 61.300 0.120 0.000 1.131 69 I CB 0.486 38.581 38.000 0.159 0.000 1.092 69 I HN 0.182 nan 8.210 nan 0.000 0.410 70 A N 1.487 124.328 122.820 0.036 0.000 2.531 70 A HA 0.454 4.779 4.320 0.009 0.000 0.236 70 A C 1.576 179.167 177.584 0.013 0.000 1.062 70 A CA 0.823 52.867 52.037 0.012 0.000 0.760 70 A CB -0.445 18.562 19.000 0.012 0.000 0.995 70 A HN 1.247 nan 8.150 nan 0.000 0.501 71 G N 1.662 110.457 108.800 -0.008 0.000 2.199 71 G HA2 -0.217 3.748 3.960 0.009 0.000 0.254 71 G HA3 -0.217 3.748 3.960 0.009 0.000 0.254 71 G C 0.525 175.406 174.900 -0.032 0.000 0.982 71 G CA 0.487 45.581 45.100 -0.010 0.000 0.632 71 G HN 1.217 nan 8.290 nan 0.000 0.529 72 T N 2.030 116.547 114.554 -0.062 0.000 2.940 72 T HA 0.476 4.832 4.350 0.009 0.000 0.309 72 T C 0.788 175.385 174.700 -0.172 0.000 1.056 72 T CA 1.186 63.185 62.100 -0.168 0.000 1.137 72 T CB 1.041 69.724 68.868 -0.309 0.000 0.976 72 T HN 1.104 nan 8.240 nan 0.000 0.547 73 T N -0.949 113.491 114.554 -0.190 0.000 2.907 73 T HA 0.765 5.121 4.350 0.009 0.000 0.292 73 T C -0.959 173.643 174.700 -0.163 0.000 1.043 73 T CA -1.120 60.900 62.100 -0.134 0.000 1.003 73 T CB 2.016 70.842 68.868 -0.069 0.000 1.084 73 T HN 0.684 nan 8.240 nan 0.000 0.483 74 A N 1.769 124.520 122.820 -0.115 0.000 2.375 74 A HA 0.639 4.964 4.320 0.009 0.000 0.291 74 A C -0.426 177.128 177.584 -0.051 0.000 1.160 74 A CA -0.803 51.172 52.037 -0.104 0.000 0.747 74 A CB 0.748 19.681 19.000 -0.112 0.000 1.170 74 A HN 0.860 nan 8.150 nan 0.000 0.458 75 E N 1.345 121.526 120.200 -0.031 0.000 2.194 75 E HA 0.433 4.788 4.350 0.009 0.000 0.284 75 E C -0.808 175.792 176.600 -0.000 0.000 1.035 75 E CA -0.335 56.064 56.400 -0.003 0.000 0.836 75 E CB 1.708 31.423 29.700 0.024 0.000 1.070 75 E HN 0.406 nan 8.360 nan 0.000 0.401 76 V N 3.552 123.466 119.914 0.001 0.000 2.398 76 V HA 0.324 4.449 4.120 0.009 0.000 0.286 76 V C -0.002 176.084 176.094 -0.012 0.000 1.026 76 V CA -0.528 61.770 62.300 -0.002 0.000 0.868 76 V CB 1.828 33.657 31.823 0.009 0.000 0.982 76 V HN 0.666 nan 8.190 nan 0.000 0.443 77 T N 5.295 119.830 114.554 -0.031 0.000 2.848 77 T HA 0.524 4.879 4.350 0.009 0.000 0.285 77 T C -0.488 174.106 174.700 -0.176 0.000 0.995 77 T CA -0.803 61.250 62.100 -0.079 0.000 0.970 77 T CB 1.486 70.329 68.868 -0.042 0.000 0.976 77 T HN 0.849 nan 8.240 nan 0.000 0.441 78 K N 1.470 121.778 120.400 -0.153 0.000 2.259 78 K HA 0.877 5.202 4.320 0.009 0.000 0.249 78 K C -1.122 175.375 176.600 -0.173 0.000 0.942 78 K CA -0.787 55.402 56.287 -0.163 0.000 0.816 78 K CB 1.581 34.035 32.500 -0.077 0.000 1.155 78 K HN 0.271 nan 8.250 nan 0.000 0.428 82 A N -0.004 122.809 122.820 -0.011 0.000 2.288 82 A HA 0.784 5.109 4.320 0.009 0.000 0.328 82 A C -0.483 177.094 177.584 -0.012 0.000 1.123 82 A CA 0.232 52.264 52.037 -0.010 0.000 0.861 82 A CB 0.260 19.257 19.000 -0.006 0.000 1.272 82 A HN 1.500 nan 8.150 nan 0.000 0.490 83 D N 0.337 120.731 120.400 -0.010 0.000 2.927 83 D HA -0.096 4.550 4.640 0.009 0.000 0.236 83 D C -2.046 174.247 176.300 -0.012 0.000 1.163 83 D CA 0.950 54.945 54.000 -0.009 0.000 0.801 83 D CB -1.475 39.321 40.800 -0.006 0.000 0.975 83 D HN 0.530 nan 8.370 nan 0.000 0.413 84 P HA 0.260 nan 4.420 nan 0.000 0.282 84 P C 0.186 177.477 177.300 -0.016 0.000 1.259 84 P CA -0.721 62.372 63.100 -0.012 0.000 0.826 84 P CB 1.032 32.726 31.700 -0.010 0.000 1.064 85 R N 2.150 122.643 120.500 -0.011 0.000 2.502 85 R HA 0.122 4.467 4.340 0.009 0.000 0.292 85 R C 0.397 176.689 176.300 -0.013 0.000 0.998 85 R CA 0.373 56.467 56.100 -0.010 0.000 1.056 85 R CB 0.137 30.434 30.300 -0.005 0.000 0.939 85 R HN 0.675 nan 8.270 nan 0.000 0.411 86 R N 0.947 121.436 120.500 -0.018 0.000 2.728 86 R HA 0.234 4.579 4.340 0.009 0.000 0.274 86 R C -1.634 174.652 176.300 -0.023 0.000 1.032 86 R CA -1.069 55.018 56.100 -0.022 0.000 0.866 86 R CB 0.702 30.975 30.300 -0.045 0.000 1.263 86 R HN 0.222 nan 8.270 nan 0.000 0.475 87 V N 2.147 122.051 119.914 -0.017 0.000 2.555 87 V HA 0.115 4.240 4.120 0.009 0.000 0.286 87 V C 1.226 177.310 176.094 -0.016 0.000 1.044 87 V CA 0.690 62.983 62.300 -0.013 0.000 1.026 87 V CB 1.240 33.063 31.823 -0.001 0.000 0.981 87 V HN 1.005 nan 8.190 nan 0.000 0.480 88 S N 2.689 118.386 115.700 -0.005 0.000 2.564 88 S HA 0.301 4.776 4.470 0.009 0.000 0.231 88 S C 0.296 174.942 174.600 0.077 0.000 1.067 88 S CA -0.378 57.834 58.200 0.021 0.000 0.908 88 S CB 0.345 63.558 63.200 0.022 0.000 0.809 88 S HN 0.766 nan 8.310 nan 0.000 0.491 89 E N 0.343 120.569 120.200 0.043 0.000 2.356 89 E HA 0.645 5.000 4.350 0.009 0.000 0.275 89 E C -1.977 174.572 176.600 -0.085 0.000 0.904 89 E CA -0.940 55.495 56.400 0.057 0.000 0.757 89 E CB 2.728 32.526 29.700 0.163 0.000 1.232 89 E HN 0.038 nan 8.360 nan 0.000 0.442 90 V N 2.146 122.022 119.914 -0.063 0.000 2.443 90 V HA 0.264 4.389 4.120 0.009 0.000 0.293 90 V C -1.000 175.078 176.094 -0.027 0.000 1.021 90 V CA -0.732 61.509 62.300 -0.098 0.000 0.848 90 V CB 1.166 32.959 31.823 -0.050 0.000 0.998 90 V HN 0.655 nan 8.190 nan 0.000 0.424 91 H N 5.106 124.104 119.070 -0.120 0.000 2.488 91 H HA 0.645 5.206 4.556 0.008 0.000 0.322 91 H C -1.022 174.250 175.328 -0.093 0.000 1.078 91 H CA -0.803 55.162 56.048 -0.139 0.000 1.260 91 H CB 1.825 31.530 29.762 -0.095 0.000 1.425 91 H HN 0.475 nan 8.280 nan 0.000 0.471 92 I N 2.690 123.271 120.570 0.019 0.000 2.411 92 I HA 0.305 4.481 4.170 0.009 0.000 0.284 92 I C -0.187 175.897 176.117 -0.054 0.000 1.012 92 I CA -0.306 60.980 61.300 -0.025 0.000 1.119 92 I CB 1.676 39.645 38.000 -0.051 0.000 1.261 92 I HN 0.634 nan 8.210 nan 0.000 0.448 93 A N 7.836 130.618 122.820 -0.064 0.000 2.253 93 A HA 0.765 5.090 4.320 0.009 0.000 0.316 93 A C -0.217 177.237 177.584 -0.215 0.000 1.327 93 A CA -0.367 51.565 52.037 -0.175 0.000 0.917 93 A CB -0.037 18.952 19.000 -0.019 0.000 1.162 93 A HN 0.666 nan 8.150 nan 0.000 0.535 94 I N 2.508 122.910 120.570 -0.280 0.000 2.331 94 I HA 0.285 4.460 4.170 0.009 0.000 0.292 94 I C -0.123 175.838 176.117 -0.260 0.000 0.998 94 I CA -0.080 61.055 61.300 -0.275 0.000 1.267 94 I CB 1.803 39.638 38.000 -0.275 0.000 1.386 94 I HN 0.475 nan 8.210 nan 0.000 0.476 95 T N 6.446 120.866 114.554 -0.224 0.000 2.809 95 T HA 0.446 4.801 4.350 0.009 0.000 0.296 95 T C -0.277 174.332 174.700 -0.151 0.000 1.015 95 T CA -0.379 61.688 62.100 -0.055 0.000 0.954 95 T CB 0.276 69.179 68.868 0.059 0.000 0.950 95 T HN 0.090 nan 8.240 nan 0.000 0.450 96 F N 3.657 123.639 119.950 0.054 0.000 2.418 96 F HA 0.188 4.718 4.527 0.005 0.000 0.341 96 F C 2.140 177.970 175.800 0.049 0.000 1.120 96 F CA -0.718 57.314 58.000 0.053 0.000 1.232 96 F CB 0.764 39.819 39.000 0.091 0.000 1.175 96 F HN 0.527 nan 8.300 nan 0.000 0.569 97 N N 0.964 119.791 118.700 0.212 0.000 2.166 97 N HA -0.126 4.620 4.740 0.009 0.000 0.186 97 N C 0.344 175.936 175.510 0.137 0.000 1.019 97 N CA 1.355 54.485 53.050 0.134 0.000 0.856 97 N CB -0.608 37.938 38.487 0.097 0.000 0.993 97 N HN 0.678 nan 8.380 nan 0.000 0.426 98 Q N -0.259 119.645 119.800 0.173 0.000 2.495 98 Q HA 0.647 4.992 4.340 0.009 0.000 0.283 98 Q C -0.384 175.681 176.000 0.109 0.000 1.097 98 Q CA -0.178 55.696 55.803 0.117 0.000 0.836 98 Q CB -0.319 28.474 28.738 0.093 0.000 1.426 98 Q HN 0.629 nan 8.270 nan 0.000 0.459 99 E N 0.438 120.675 120.200 0.062 0.000 2.316 99 E HA 0.595 4.950 4.350 0.009 0.000 0.275 99 E C -0.541 176.054 176.600 -0.008 0.000 1.029 99 E CA -0.276 56.145 56.400 0.035 0.000 0.871 99 E CB 0.219 29.932 29.700 0.022 0.000 1.022 99 E HN 0.597 nan 8.360 nan 0.000 0.418 100 L N 2.601 123.796 121.223 -0.046 0.000 2.365 100 L HA 0.413 4.758 4.340 0.009 0.000 0.273 100 L C -0.288 176.515 176.870 -0.111 0.000 1.000 100 L CA -1.394 53.371 54.840 -0.125 0.000 0.819 100 L CB 2.207 44.112 42.059 -0.257 0.000 1.284 100 L HN 0.864 nan 8.230 nan 0.000 0.418 101 D N -0.092 120.234 120.400 -0.124 0.000 2.371 101 D HA 0.020 4.665 4.640 0.009 0.000 0.242 101 D C 0.405 176.631 176.300 -0.125 0.000 1.218 101 D CA -0.395 53.543 54.000 -0.103 0.000 0.945 101 D CB 0.833 41.579 40.800 -0.090 0.000 1.137 101 D HN 0.367 nan 8.370 nan 0.000 0.464 102 D N -0.341 120.004 120.400 -0.093 0.000 2.123 102 D HA -0.196 4.449 4.640 0.009 0.000 0.196 102 D C 1.644 177.877 176.300 -0.111 0.000 0.992 102 D CA 1.349 55.295 54.000 -0.089 0.000 0.833 102 D CB -0.139 40.622 40.800 -0.064 0.000 0.954 102 D HN 0.581 nan 8.370 nan 0.000 0.455 103 K N 0.095 120.426 120.400 -0.116 0.000 2.032 103 K HA -0.132 4.193 4.320 0.009 0.000 0.209 103 K C 1.927 178.407 176.600 -0.200 0.000 1.048 103 K CA 1.616 57.828 56.287 -0.125 0.000 0.927 103 K CB -0.036 32.400 32.500 -0.106 0.000 0.712 103 K HN 0.047 nan 8.250 nan 0.000 0.441 104 T N 1.182 115.560 114.554 -0.293 0.000 2.737 104 T HA -0.138 4.217 4.350 0.009 0.000 0.265 104 T C 1.829 176.130 174.700 -0.666 0.000 1.038 104 T CA 1.324 63.084 62.100 -0.566 0.000 1.144 104 T CB -0.184 68.306 68.868 -0.629 0.000 0.866 104 T HN 0.364 nan 8.240 nan 0.000 0.434 105 Q N 0.737 120.308 119.800 -0.381 0.000 2.077 105 Q HA -0.173 4.172 4.340 0.009 0.000 0.206 105 Q C 2.614 178.601 176.000 -0.021 0.000 0.989 105 Q CA 1.638 57.337 55.803 -0.174 0.000 0.853 105 Q CB -0.240 28.446 28.738 -0.087 0.000 0.907 105 Q HN 0.359 nan 8.270 nan 0.000 0.418 106 K N 0.814 121.180 120.400 -0.058 0.000 2.057 106 K HA -0.118 4.207 4.320 0.009 0.000 0.207 106 K C 1.882 178.528 176.600 0.077 0.000 1.049 106 K CA 1.010 57.315 56.287 0.029 0.000 0.931 106 K CB -0.606 31.883 32.500 -0.020 0.000 0.714 106 K HN 0.332 nan 8.250 nan 0.000 0.440 107 I N -0.179 120.364 120.570 -0.046 0.000 2.127 107 I HA -0.184 3.991 4.170 0.009 0.000 0.241 107 I C 2.265 178.478 176.117 0.160 0.000 1.075 107 I CA 1.783 63.075 61.300 -0.012 0.000 1.334 107 I CB -0.402 37.512 38.000 -0.143 0.000 1.040 107 I HN 0.207 nan 8.210 nan 0.000 0.405 108 F N -0.068 119.921 119.950 0.065 0.000 2.171 108 F HA -0.236 4.292 4.527 0.002 0.000 0.300 108 F C 2.473 178.361 175.800 0.147 0.000 1.090 108 F CA 0.925 58.989 58.000 0.107 0.000 1.293 108 F CB -1.562 37.518 39.000 0.133 0.000 1.013 108 F HN 0.081 nan 8.300 nan 0.000 0.486 109 Y N 1.585 122.028 120.300 0.238 0.000 2.114 109 Y HA -0.268 4.287 4.550 0.009 0.000 0.284 109 Y C 2.305 178.270 175.900 0.109 0.000 1.143 109 Y CA 1.994 60.183 58.100 0.149 0.000 1.135 109 Y CB -0.669 37.850 38.460 0.098 0.000 0.980 109 Y HN -0.061 nan 8.280 nan 0.000 0.499 110 N N -0.633 118.171 118.700 0.174 0.000 2.120 110 N HA -0.149 4.597 4.740 0.009 0.000 0.188 110 N C 1.753 177.271 175.510 0.012 0.000 1.024 110 N CA 2.015 55.104 53.050 0.065 0.000 0.852 110 N CB -0.892 37.670 38.487 0.124 0.000 1.003 110 N HN 0.404 nan 8.380 nan 0.000 0.424 111 T N 1.145 115.742 114.554 0.070 0.000 2.746 111 T HA -0.063 4.292 4.350 0.009 0.000 0.267 111 T C 2.035 176.739 174.700 0.007 0.000 1.039 111 T CA 1.377 63.512 62.100 0.059 0.000 1.142 111 T CB -0.433 68.507 68.868 0.121 0.000 0.866 111 T HN 0.333 nan 8.240 nan 0.000 0.444 112 A N 1.658 124.471 122.820 -0.012 0.000 1.892 112 A HA -0.059 4.266 4.320 0.009 0.000 0.218 112 A C 2.290 179.806 177.584 -0.114 0.000 1.188 112 A CA 1.410 53.406 52.037 -0.069 0.000 0.631 112 A CB -1.011 17.937 19.000 -0.087 0.000 0.822 112 A HN 0.500 nan 8.150 nan 0.000 0.447 113 L N -0.058 121.054 121.223 -0.185 0.000 2.362 113 L HA -0.106 4.239 4.340 0.009 0.000 0.219 113 L C 2.490 179.315 176.870 -0.076 0.000 1.134 113 L CA 1.569 56.312 54.840 -0.162 0.000 0.807 113 L CB -0.599 41.322 42.059 -0.230 0.000 0.927 113 L HN 0.693 nan 8.230 nan 0.000 0.447 114 T N -3.739 110.784 114.554 -0.051 0.000 3.086 114 T HA 0.034 4.389 4.350 0.009 0.000 0.250 114 T C 0.859 175.547 174.700 -0.021 0.000 1.074 114 T CA -0.299 61.786 62.100 -0.024 0.000 0.988 114 T CB -0.927 67.936 68.868 -0.008 0.000 0.988 114 T HN 0.378 nan 8.240 nan 0.000 0.530 115 C N 0.793 120.076 119.300 -0.029 0.000 2.656 115 C HA 0.469 4.934 4.460 0.009 0.000 0.391 115 C C -0.697 174.280 174.990 -0.022 0.000 1.300 115 C CA -1.529 57.474 59.018 -0.025 0.000 2.302 115 C CB 0.738 28.457 27.740 -0.034 0.000 2.655 115 C HN 0.161 nan 8.230 nan 0.000 0.656 116 P HA -0.128 nan 4.420 nan 0.000 0.216 116 P C 1.741 179.031 177.300 -0.018 0.000 1.153 116 P CA 1.521 64.611 63.100 -0.016 0.000 0.858 116 P CB -0.089 31.602 31.700 -0.015 0.000 0.789 117 V N -0.141 119.759 119.914 -0.023 0.000 2.427 117 V HA -0.215 3.910 4.120 0.009 0.000 0.248 117 V C 2.444 178.527 176.094 -0.017 0.000 1.051 117 V CA 1.988 64.275 62.300 -0.021 0.000 1.048 117 V CB -1.752 30.054 31.823 -0.028 0.000 0.666 117 V HN 0.102 nan 8.190 nan 0.000 0.456 118 A N -0.263 122.544 122.820 -0.022 0.000 1.940 118 A HA -0.192 4.133 4.320 0.009 0.000 0.219 118 A C 2.067 179.646 177.584 -0.008 0.000 1.176 118 A CA 1.537 53.563 52.037 -0.019 0.000 0.631 118 A CB -0.294 18.686 19.000 -0.032 0.000 0.814 118 A HN 0.418 nan 8.150 nan 0.000 0.446 119 K N 0.139 120.532 120.400 -0.011 0.000 2.458 119 K HA 0.204 4.530 4.320 0.009 0.000 0.194 119 K C 0.819 177.412 176.600 -0.013 0.000 1.024 119 K CA 0.568 56.849 56.287 -0.010 0.000 1.108 119 K CB 0.242 32.735 32.500 -0.011 0.000 0.846 119 K HN 0.415 nan 8.250 nan 0.000 0.518 120 S N 0.441 116.135 115.700 -0.010 0.000 2.578 120 S HA 0.207 4.682 4.470 0.009 0.000 0.228 120 S C 0.921 175.520 174.600 -0.001 0.000 1.022 120 S CA -0.556 57.639 58.200 -0.010 0.000 0.967 120 S CB 0.320 63.515 63.200 -0.009 0.000 0.914 120 S HN 0.354 nan 8.310 nan 0.000 0.515 121 I N -0.593 119.983 120.570 0.011 0.000 2.934 121 I HA 0.457 4.632 4.170 0.009 0.000 0.315 121 I C 0.363 176.514 176.117 0.056 0.000 0.997 121 I CA -0.816 60.508 61.300 0.040 0.000 1.184 121 I CB 0.393 38.420 38.000 0.046 0.000 1.400 121 I HN 0.004 nan 8.210 nan 0.000 0.549 122 H N 3.754 122.833 119.070 0.015 0.000 3.004 122 H HA 0.118 4.679 4.556 0.009 0.000 0.316 122 H C -1.895 173.451 175.328 0.029 0.000 1.014 122 H CA -1.195 54.865 56.048 0.020 0.000 1.454 122 H CB 1.260 31.035 29.762 0.021 0.000 1.472 122 H HN 0.436 nan 8.280 nan 0.000 0.571 123 P HA -0.125 nan 4.420 nan 0.000 0.219 123 P C 0.752 178.172 177.300 0.199 0.000 1.146 123 P CA 1.036 64.189 63.100 0.087 0.000 0.808 123 P CB 0.379 32.078 31.700 -0.002 0.000 0.779 124 D N -0.852 119.781 120.400 0.388 0.000 2.348 124 D HA -0.008 4.637 4.640 0.009 0.000 0.216 124 D C 0.828 177.227 176.300 0.165 0.000 0.970 124 D CA 0.396 54.537 54.000 0.234 0.000 0.889 124 D CB -0.460 40.438 40.800 0.162 0.000 0.912 124 D HN 0.253 nan 8.370 nan 0.000 0.524 125 I N 1.508 122.189 120.570 0.184 0.000 2.533 125 I HA -0.068 4.107 4.170 0.009 0.000 0.284 125 I C 0.246 176.501 176.117 0.230 0.000 1.109 125 I CA -0.518 60.877 61.300 0.158 0.000 1.412 125 I CB 0.329 38.400 38.000 0.119 0.000 1.396 125 I HN -0.174 nan 8.210 nan 0.000 0.543 126 F N 7.361 127.355 119.950 0.073 0.000 2.462 126 F HA 0.169 4.702 4.527 0.009 0.000 0.360 126 F C 0.233 176.098 175.800 0.107 0.000 1.134 126 F CA -0.712 57.340 58.000 0.088 0.000 1.148 126 F CB 0.004 39.065 39.000 0.100 0.000 1.147 126 F HN 0.423 nan 8.300 nan 0.000 0.550 127 Q N 6.457 126.270 119.800 0.020 0.000 2.441 127 Q HA 0.140 4.485 4.340 0.009 0.000 0.234 127 Q C -0.355 175.429 176.000 -0.359 0.000 1.078 127 Q CA -0.234 55.487 55.803 -0.135 0.000 0.907 127 Q CB 0.860 29.578 28.738 -0.033 0.000 1.269 127 Q HN 0.535 nan 8.270 nan 0.000 0.502 128 K N 3.008 123.051 120.400 -0.595 0.000 2.292 128 K HA 0.325 4.650 4.320 0.009 0.000 0.270 128 K C -1.172 175.300 176.600 -0.213 0.000 1.062 128 K CA -0.380 55.529 56.287 -0.631 0.000 0.916 128 K CB 0.715 32.597 32.500 -1.030 0.000 1.166 128 K HN 0.292 nan 8.250 nan 0.000 0.458 129 V N 6.980 126.867 119.914 -0.045 0.000 2.398 129 V HA 0.418 4.543 4.120 0.009 0.000 0.286 129 V C 0.056 176.244 176.094 0.157 0.000 1.026 129 V CA -0.847 61.483 62.300 0.050 0.000 0.868 129 V CB 1.042 32.881 31.823 0.028 0.000 0.982 129 V HN 0.682 nan 8.190 nan 0.000 0.443 130 I N 2.795 123.385 120.570 0.033 0.000 2.545 130 I HA 0.683 4.858 4.170 0.009 0.000 0.292 130 I C -0.912 175.129 176.117 -0.126 0.000 1.040 130 I CA -0.799 60.496 61.300 -0.009 0.000 1.068 130 I CB 2.152 40.149 38.000 -0.005 0.000 1.251 130 I HN 0.386 nan 8.210 nan 0.000 0.424 131 I N 5.330 125.890 120.570 -0.018 0.000 2.339 131 I HA 0.418 4.593 4.170 0.009 0.000 0.290 131 I C -0.108 176.049 176.117 0.066 0.000 0.994 131 I CA -0.230 61.099 61.300 0.049 0.000 1.191 131 I CB 1.015 39.166 38.000 0.251 0.000 1.343 131 I HN 0.694 nan 8.210 nan 0.000 0.458 132 H N 0.000 119.157 119.070 0.146 0.000 2.539 132 H HA 0.000 4.562 4.556 0.010 0.000 0.296 132 H CA 0.000 56.113 56.048 0.108 0.000 1.023 132 H CB 0.000 29.801 29.762 0.065 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496