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 2b33_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRFVETDKAP KAIGPYSQAV VVGNMMFVSG QIPIDPETGE LVQGTIEEKT DATA SEQUENCE ERVLENLKAI LEAGGFSLKD VVKVTVFTTS MDYFQRVNEV YSRYFGDHRP DATA SEQUENCE ARSFVAVAQL PRNVEIEIEA IAVKEG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.512 176.600 -0.147 0.000 0.988 2 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 3 R N 0.273 120.611 120.500 -0.271 0.000 2.712 3 R HA 0.496 4.836 4.340 0.000 0.000 0.272 3 R C -1.570 174.455 176.300 -0.458 0.000 1.032 3 R CA -0.757 55.179 56.100 -0.274 0.000 0.874 3 R CB 0.814 31.088 30.300 -0.044 0.000 1.256 3 R HN -0.136 nan 8.270 nan 0.000 0.468 4 F N 0.223 120.187 119.950 0.024 0.000 2.507 4 F HA 0.584 5.111 4.527 0.000 0.000 0.327 4 F C 0.002 175.809 175.800 0.011 0.000 1.068 4 F CA -1.160 56.849 58.000 0.014 0.000 0.965 4 F CB 2.268 41.269 39.000 0.002 0.000 1.192 4 F HN 0.095 nan 8.300 nan 0.000 0.476 5 V N 1.715 121.736 119.914 0.179 0.000 2.370 5 V HA 0.368 4.488 4.120 0.000 0.000 0.283 5 V C -0.695 175.447 176.094 0.079 0.000 1.023 5 V CA -0.773 61.587 62.300 0.100 0.000 0.857 5 V CB 1.295 33.153 31.823 0.058 0.000 0.985 5 V HN 0.721 nan 8.190 nan 0.000 0.443 6 E N 2.631 122.865 120.200 0.056 0.000 2.216 6 E HA 0.562 4.912 4.350 0.000 0.000 0.260 6 E C -0.767 175.845 176.600 0.020 0.000 0.880 6 E CA -0.433 55.980 56.400 0.022 0.000 0.765 6 E CB 2.397 32.102 29.700 0.009 0.000 1.174 6 E HN 0.603 nan 8.360 nan 0.000 0.417 7 T N 0.960 115.522 114.554 0.013 0.000 2.912 7 T HA 0.101 4.451 4.350 0.000 0.000 0.299 7 T C 0.047 174.751 174.700 0.007 0.000 1.052 7 T CA -0.730 61.378 62.100 0.014 0.000 0.996 7 T CB 1.119 70.001 68.868 0.022 0.000 1.070 7 T HN 0.503 nan 8.240 nan 0.000 0.465 8 D N 2.772 123.175 120.400 0.006 0.000 2.363 8 D HA 0.009 4.650 4.640 0.000 0.000 0.220 8 D C 1.113 177.418 176.300 0.007 0.000 0.994 8 D CA 0.223 54.224 54.000 0.003 0.000 0.890 8 D CB 0.262 41.063 40.800 0.002 0.000 0.906 8 D HN 0.318 nan 8.370 nan 0.000 0.530 9 K N 0.208 120.615 120.400 0.011 0.000 2.487 9 K HA 0.306 4.626 4.320 0.000 0.000 0.192 9 K C 0.490 177.100 176.600 0.016 0.000 1.027 9 K CA 0.054 56.349 56.287 0.014 0.000 1.054 9 K CB 0.781 33.291 32.500 0.017 0.000 0.824 9 K HN 0.268 nan 8.250 nan 0.000 0.510 10 A N 1.552 124.381 122.820 0.016 0.000 2.469 10 A HA 0.598 4.918 4.320 0.000 0.000 0.299 10 A C -2.796 174.798 177.584 0.016 0.000 1.098 10 A CA -1.746 50.303 52.037 0.019 0.000 0.737 10 A CB 1.289 20.304 19.000 0.026 0.000 1.312 10 A HN -0.183 nan 8.150 nan 0.000 0.414 11 P HA 0.317 nan 4.420 nan 0.000 0.266 11 P C 0.008 177.312 177.300 0.007 0.000 1.195 11 P CA 0.265 63.376 63.100 0.019 0.000 0.768 11 P CB 0.225 31.946 31.700 0.035 0.000 0.838 12 K N 1.899 122.293 120.400 -0.011 0.000 2.412 12 K HA 0.434 4.754 4.320 0.000 0.000 0.281 12 K C 0.640 177.187 176.600 -0.088 0.000 1.027 12 K CA 0.059 56.317 56.287 -0.048 0.000 0.989 12 K CB -0.493 31.980 32.500 -0.045 0.000 0.935 12 K HN 0.616 nan 8.250 nan 0.000 0.475 13 A N 3.585 126.283 122.820 -0.204 0.000 2.545 13 A HA 0.406 4.726 4.320 0.000 0.000 0.297 13 A C 1.153 178.485 177.584 -0.420 0.000 1.340 13 A CA -0.391 51.330 52.037 -0.527 0.000 1.016 13 A CB -0.700 17.814 19.000 -0.810 0.000 1.122 13 A HN 0.802 nan 8.150 nan 0.000 0.537 14 I N 2.596 123.039 120.570 -0.212 0.000 2.163 14 I HA -0.091 4.079 4.170 0.000 0.000 0.240 14 I C 2.142 178.209 176.117 -0.084 0.000 1.081 14 I CA 1.217 62.462 61.300 -0.092 0.000 1.353 14 I CB -0.466 37.535 38.000 0.003 0.000 1.054 14 I HN 0.652 nan 8.210 nan 0.000 0.407 15 G N 1.251 110.062 108.800 0.017 0.000 2.485 15 G HA2 0.118 4.078 3.960 0.000 0.000 0.260 15 G HA3 0.118 4.078 3.960 0.000 0.000 0.260 15 G C -1.930 172.994 174.900 0.040 0.000 1.459 15 G CA -0.257 44.898 45.100 0.093 0.000 1.060 15 G HN 0.152 nan 8.290 nan 0.000 0.546 16 P HA 0.203 nan 4.420 nan 0.000 0.220 16 P C -1.486 175.909 177.300 0.158 0.000 1.778 16 P CA 0.110 63.253 63.100 0.071 0.000 0.912 16 P CB -0.690 31.042 31.700 0.053 0.000 1.861 17 Y N -2.904 117.375 120.300 -0.036 0.000 2.670 17 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 17 Y C -0.961 174.931 175.900 -0.013 0.000 1.185 17 Y CA -1.438 56.652 58.100 -0.017 0.000 1.053 17 Y CB 0.334 38.791 38.460 -0.004 0.000 1.298 17 Y HN -0.241 nan 8.280 nan 0.000 0.459 18 S N 0.864 116.580 115.700 0.027 0.000 2.607 18 S HA 0.269 4.739 4.470 0.000 0.000 0.303 18 S C 0.394 175.050 174.600 0.094 0.000 1.086 18 S CA -0.861 57.324 58.200 -0.024 0.000 0.995 18 S CB 1.855 65.144 63.200 0.148 0.000 1.084 18 S HN 0.828 nan 8.310 nan 0.000 0.507 19 Q N 0.486 120.309 119.800 0.039 0.000 2.096 19 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 19 Q C 0.510 176.583 176.000 0.122 0.000 0.982 19 Q CA 1.251 57.112 55.803 0.097 0.000 0.850 19 Q CB -0.002 28.765 28.738 0.049 0.000 0.901 19 Q HN 0.730 nan 8.270 nan 0.000 0.422 20 A N -0.806 122.084 122.820 0.115 0.000 2.599 20 A HA 0.618 4.938 4.320 0.000 0.000 0.290 20 A C -1.622 176.034 177.584 0.119 0.000 1.101 20 A CA -0.689 51.408 52.037 0.100 0.000 0.674 20 A CB 1.692 20.703 19.000 0.018 0.000 1.277 20 A HN -0.055 nan 8.150 nan 0.000 0.419 21 V N 0.603 120.567 119.914 0.084 0.000 2.577 21 V HA 0.523 4.643 4.120 0.000 0.000 0.303 21 V C -0.733 175.345 176.094 -0.026 0.000 1.042 21 V CA -0.578 61.714 62.300 -0.013 0.000 0.872 21 V CB 1.605 33.418 31.823 -0.016 0.000 0.998 21 V HN 0.746 nan 8.190 nan 0.000 0.423 22 V N 5.277 125.121 119.914 -0.118 0.000 2.370 22 V HA 0.546 4.666 4.120 0.000 0.000 0.283 22 V C -0.268 175.800 176.094 -0.043 0.000 1.023 22 V CA -0.543 61.715 62.300 -0.070 0.000 0.857 22 V CB 1.812 33.624 31.823 -0.018 0.000 0.985 22 V HN 0.623 nan 8.190 nan 0.000 0.443 23 V N 6.171 126.114 119.914 0.049 0.000 2.443 23 V HA 0.819 4.939 4.120 0.000 0.000 0.293 23 V C 0.661 176.808 176.094 0.089 0.000 1.021 23 V CA 0.800 63.130 62.300 0.051 0.000 0.848 23 V CB 0.653 32.515 31.823 0.065 0.000 0.998 23 V HN 1.305 nan 8.190 nan 0.000 0.424 24 G N 6.619 115.459 108.800 0.066 0.000 2.596 24 G HA2 -0.372 3.588 3.960 0.000 0.000 0.304 24 G HA3 -0.372 3.588 3.960 0.000 0.000 0.304 24 G C 0.555 175.519 174.900 0.108 0.000 1.189 24 G CA 0.858 45.999 45.100 0.070 0.000 0.986 24 G HN 1.754 nan 8.290 nan 0.000 0.548 25 N N 0.866 119.631 118.700 0.107 0.000 2.270 25 N HA 0.257 4.997 4.740 0.000 0.000 0.198 25 N C 0.740 176.418 175.510 0.281 0.000 1.117 25 N CA 0.435 53.569 53.050 0.139 0.000 0.845 25 N CB 0.047 38.560 38.487 0.043 0.000 0.980 25 N HN 0.667 nan 8.380 nan 0.000 0.486 26 M N 0.586 120.303 119.600 0.194 0.000 2.404 26 M HA 0.395 4.875 4.480 0.000 0.000 0.338 26 M C -0.661 175.523 176.300 -0.193 0.000 1.150 26 M CA -0.511 54.796 55.300 0.012 0.000 1.016 26 M CB 2.495 35.037 32.600 -0.096 0.000 1.672 26 M HN 0.030 nan 8.290 nan 0.000 0.448 27 M N 2.588 121.846 119.600 -0.569 0.000 2.326 27 M HA 0.540 5.020 4.480 0.000 0.000 0.306 27 M C -2.063 173.901 176.300 -0.560 0.000 1.054 27 M CA -0.392 54.517 55.300 -0.653 0.000 0.922 27 M CB 1.610 33.487 32.600 -1.205 0.000 1.632 27 M HN 0.606 nan 8.290 nan 0.000 0.436 28 F N 4.697 124.541 119.950 -0.176 0.000 2.325 28 F HA 0.468 4.995 4.527 0.000 0.000 0.369 28 F C -0.381 175.383 175.800 -0.060 0.000 1.095 28 F CA -0.688 57.259 58.000 -0.088 0.000 1.082 28 F CB 1.321 40.292 39.000 -0.047 0.000 1.289 28 F HN 0.187 nan 8.300 nan 0.000 0.462 29 V N 2.409 122.362 119.914 0.066 0.000 2.509 29 V HA 0.293 4.413 4.120 0.000 0.000 0.284 29 V C 0.415 176.572 176.094 0.105 0.000 1.047 29 V CA -0.613 61.724 62.300 0.062 0.000 0.952 29 V CB 1.461 33.294 31.823 0.017 0.000 0.988 29 V HN 0.723 nan 8.190 nan 0.000 0.469 30 S N 2.561 118.334 115.700 0.122 0.000 2.585 30 S HA 0.356 4.826 4.470 0.000 0.000 0.273 30 S C 0.753 175.408 174.600 0.093 0.000 1.339 30 S CA -0.085 58.189 58.200 0.122 0.000 1.028 30 S CB 1.050 64.374 63.200 0.207 0.000 0.906 30 S HN 1.116 nan 8.310 nan 0.000 0.528 31 G N 2.267 111.106 108.800 0.064 0.000 2.299 31 G HA2 0.190 4.150 3.960 0.000 0.000 0.256 31 G HA3 0.190 4.150 3.960 0.000 0.000 0.256 31 G C -0.326 174.608 174.900 0.055 0.000 1.259 31 G CA -0.341 44.804 45.100 0.075 0.000 0.943 31 G HN 0.483 nan 8.290 nan 0.000 0.479 32 Q N 0.882 120.717 119.800 0.059 0.000 2.241 32 Q HA 0.460 4.800 4.340 0.000 0.000 0.254 32 Q C 0.554 176.570 176.000 0.027 0.000 0.917 32 Q CA -0.383 55.447 55.803 0.044 0.000 0.919 32 Q CB 2.162 30.920 28.738 0.033 0.000 1.237 32 Q HN 0.721 nan 8.270 nan 0.000 0.434 33 I N -1.102 119.480 120.570 0.020 0.000 2.910 33 I HA 0.575 4.745 4.170 0.000 0.000 0.310 33 I C -2.222 173.895 176.117 0.001 0.000 1.043 33 I CA -2.963 58.341 61.300 0.007 0.000 1.053 33 I CB 2.216 40.219 38.000 0.004 0.000 1.242 33 I HN 0.245 nan 8.210 nan 0.000 0.452 34 P HA 0.307 nan 4.420 nan 0.000 0.241 34 P C -0.667 176.631 177.300 -0.003 0.000 1.760 34 P CA 0.518 63.610 63.100 -0.012 0.000 1.081 34 P CB -0.247 31.438 31.700 -0.025 0.000 1.975 35 I N 1.472 122.044 120.570 0.004 0.000 2.509 35 I HA 0.257 4.428 4.170 0.000 0.000 0.293 35 I C 0.537 176.660 176.117 0.009 0.000 1.020 35 I CA -0.843 60.462 61.300 0.009 0.000 1.088 35 I CB 2.339 40.349 38.000 0.017 0.000 1.267 35 I HN 0.062 nan 8.210 nan 0.000 0.430 36 D N 7.912 128.317 120.400 0.008 0.000 2.348 36 D HA 0.144 4.784 4.640 0.000 0.000 0.253 36 D C -1.911 174.394 176.300 0.010 0.000 1.161 36 D CA -1.515 52.490 54.000 0.009 0.000 0.876 36 D CB 2.111 42.915 40.800 0.008 0.000 1.160 36 D HN 0.194 nan 8.370 nan 0.000 0.459 37 P HA -0.070 nan 4.420 nan 0.000 0.220 37 P C 0.418 177.722 177.300 0.006 0.000 1.148 37 P CA 1.016 64.121 63.100 0.010 0.000 0.803 37 P CB 0.495 32.202 31.700 0.011 0.000 0.782 38 E N -1.362 118.841 120.200 0.006 0.000 2.127 38 E HA -0.049 4.301 4.350 0.000 0.000 0.191 38 E C 1.923 178.526 176.600 0.004 0.000 0.964 38 E CA 1.502 57.905 56.400 0.004 0.000 0.832 38 E CB -1.158 28.545 29.700 0.005 0.000 0.790 38 E HN 0.287 nan 8.360 nan 0.000 0.465 39 T N -3.093 111.464 114.554 0.005 0.000 3.057 39 T HA 0.223 4.573 4.350 0.000 0.000 0.254 39 T C 1.740 176.443 174.700 0.005 0.000 1.094 39 T CA 0.443 62.545 62.100 0.005 0.000 1.088 39 T CB 0.175 69.046 68.868 0.005 0.000 0.934 39 T HN 0.271 nan 8.240 nan 0.000 0.497 40 G N 1.329 110.132 108.800 0.006 0.000 2.168 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 40 G C -0.222 174.683 174.900 0.008 0.000 0.977 40 G CA 0.323 45.428 45.100 0.008 0.000 0.659 40 G HN 0.673 nan 8.290 nan 0.000 0.533 41 E N -0.468 119.736 120.200 0.007 0.000 2.242 41 E HA 0.562 4.912 4.350 0.000 0.000 0.275 41 E C 0.594 177.198 176.600 0.007 0.000 1.002 41 E CA -0.855 55.549 56.400 0.007 0.000 0.841 41 E CB 1.168 30.872 29.700 0.006 0.000 1.109 41 E HN 0.272 nan 8.360 nan 0.000 0.394 42 L N 2.402 123.629 121.223 0.006 0.000 2.410 42 L HA 0.099 4.439 4.340 0.000 0.000 0.273 42 L C -0.099 176.773 176.870 0.003 0.000 1.152 42 L CA -0.540 54.303 54.840 0.005 0.000 0.855 42 L CB 0.499 42.562 42.059 0.005 0.000 1.129 42 L HN 0.268 nan 8.230 nan 0.000 0.463 43 V N 3.975 123.889 119.914 -0.000 0.000 2.599 43 V HA -0.029 4.091 4.120 0.000 0.000 0.300 43 V C 0.286 176.378 176.094 -0.003 0.000 1.034 43 V CA 0.255 62.553 62.300 -0.002 0.000 1.115 43 V CB 0.853 32.672 31.823 -0.007 0.000 0.934 43 V HN 0.754 nan 8.190 nan 0.000 0.485 44 Q N 2.790 122.591 119.800 0.002 0.000 2.320 44 Q HA 0.620 4.960 4.340 0.000 0.000 0.268 44 Q C 0.109 176.114 176.000 0.007 0.000 1.023 44 Q CA 0.290 56.097 55.803 0.006 0.000 0.744 44 Q CB 1.733 30.477 28.738 0.010 0.000 1.246 44 Q HN 1.020 nan 8.270 nan 0.000 0.462 45 G N 0.961 109.765 108.800 0.007 0.000 2.566 45 G HA2 0.031 3.991 3.960 0.000 0.000 0.138 45 G HA3 0.031 3.991 3.960 0.000 0.000 0.138 45 G C -0.653 174.252 174.900 0.009 0.000 1.133 45 G CA -0.067 45.040 45.100 0.011 0.000 1.037 45 G HN 0.572 nan 8.290 nan 0.000 0.491 46 T N -0.784 113.774 114.554 0.007 0.000 2.849 46 T HA 0.470 4.820 4.350 0.000 0.000 0.284 46 T C 1.438 176.110 174.700 -0.046 0.000 1.004 46 T CA 0.303 62.407 62.100 0.006 0.000 1.021 46 T CB 1.577 70.459 68.868 0.023 0.000 1.013 46 T HN 0.901 nan 8.240 nan 0.000 0.527 47 I N 0.679 121.196 120.570 -0.088 0.000 2.493 47 I HA -0.002 4.168 4.170 0.000 0.000 0.254 47 I C 2.102 178.153 176.117 -0.111 0.000 1.160 47 I CA 1.310 62.471 61.300 -0.232 0.000 1.445 47 I CB -0.801 36.898 38.000 -0.501 0.000 1.086 47 I HN 0.767 nan 8.210 nan 0.000 0.433 48 E N 0.529 120.711 120.200 -0.031 0.000 2.077 48 E HA -0.213 4.137 4.350 0.000 0.000 0.193 48 E C 2.109 178.711 176.600 0.002 0.000 0.989 48 E CA 1.593 57.997 56.400 0.005 0.000 0.800 48 E CB -0.234 29.486 29.700 0.032 0.000 0.746 48 E HN 0.555 nan 8.360 nan 0.000 0.452 49 E N 0.538 120.735 120.200 -0.005 0.000 2.110 49 E HA -0.181 4.169 4.350 0.000 0.000 0.193 49 E C 1.893 178.483 176.600 -0.018 0.000 0.988 49 E CA 1.085 57.484 56.400 -0.002 0.000 0.804 49 E CB -0.038 29.662 29.700 -0.001 0.000 0.745 49 E HN 0.154 nan 8.360 nan 0.000 0.458 50 K N 0.050 120.423 120.400 -0.045 0.000 2.057 50 K HA -0.057 4.263 4.320 0.000 0.000 0.206 50 K C 2.258 178.822 176.600 -0.060 0.000 1.050 50 K CA 1.521 57.773 56.287 -0.059 0.000 0.935 50 K CB -0.076 32.366 32.500 -0.097 0.000 0.715 50 K HN 0.017 nan 8.250 nan 0.000 0.439 51 T N 1.113 115.629 114.554 -0.063 0.000 2.821 51 T HA -0.168 4.182 4.350 0.000 0.000 0.267 51 T C 1.725 176.377 174.700 -0.080 0.000 1.046 51 T CA 1.253 63.319 62.100 -0.056 0.000 1.139 51 T CB -0.099 68.758 68.868 -0.018 0.000 0.871 51 T HN 0.360 nan 8.240 nan 0.000 0.454 52 E N 0.866 121.044 120.200 -0.038 0.000 2.058 52 E HA -0.241 4.109 4.350 0.000 0.000 0.194 52 E C 2.424 178.997 176.600 -0.045 0.000 0.997 52 E CA 1.123 57.516 56.400 -0.012 0.000 0.801 52 E CB -0.009 29.727 29.700 0.059 0.000 0.746 52 E HN 0.127 nan 8.360 nan 0.000 0.450 53 R N 0.384 120.867 120.500 -0.028 0.000 2.073 53 R HA -0.119 4.221 4.340 0.000 0.000 0.234 53 R C 2.269 178.542 176.300 -0.045 0.000 1.134 53 R CA 1.647 57.734 56.100 -0.022 0.000 0.952 53 R CB -0.890 29.402 30.300 -0.014 0.000 0.850 53 R HN 0.134 nan 8.270 nan 0.000 0.433 54 V N 0.838 120.715 119.914 -0.061 0.000 2.252 54 V HA -0.274 3.846 4.120 0.000 0.000 0.249 54 V C 2.330 178.361 176.094 -0.106 0.000 1.056 54 V CA 2.151 64.414 62.300 -0.061 0.000 1.022 54 V CB -0.492 31.300 31.823 -0.052 0.000 0.641 54 V HN 0.317 nan 8.190 nan 0.000 0.445 55 L N -0.667 120.418 121.223 -0.230 0.000 2.141 55 L HA -0.095 4.245 4.340 0.000 0.000 0.209 55 L C 2.674 179.361 176.870 -0.305 0.000 1.094 55 L CA 1.061 55.639 54.840 -0.436 0.000 0.763 55 L CB -0.575 40.832 42.059 -1.087 0.000 0.908 55 L HN 0.315 nan 8.230 nan 0.000 0.437 56 E N 0.226 120.339 120.200 -0.145 0.000 2.106 56 E HA -0.147 4.203 4.350 0.000 0.000 0.192 56 E C 1.899 178.504 176.600 0.008 0.000 0.984 56 E CA 0.827 57.238 56.400 0.019 0.000 0.806 56 E CB -0.223 29.509 29.700 0.054 0.000 0.750 56 E HN 0.483 nan 8.360 nan 0.000 0.458 57 N N 1.040 119.733 118.700 -0.012 0.000 2.084 57 N HA -0.145 4.595 4.740 0.000 0.000 0.190 57 N C 1.948 177.465 175.510 0.011 0.000 1.030 57 N CA 0.542 53.596 53.050 0.006 0.000 0.849 57 N CB -0.540 37.952 38.487 0.008 0.000 1.012 57 N HN 0.109 nan 8.380 nan 0.000 0.423 58 L N 1.837 123.059 121.223 -0.002 0.000 2.012 58 L HA -0.139 4.201 4.340 0.000 0.000 0.210 58 L C 2.144 179.030 176.870 0.026 0.000 1.073 58 L CA 1.856 56.706 54.840 0.016 0.000 0.748 58 L CB -0.630 41.441 42.059 0.020 0.000 0.891 58 L HN 0.091 nan 8.230 nan 0.000 0.431 59 K N -0.828 119.582 120.400 0.018 0.000 2.057 59 K HA -0.155 4.165 4.320 0.000 0.000 0.207 59 K C 1.999 178.621 176.600 0.037 0.000 1.049 59 K CA 1.303 57.612 56.287 0.036 0.000 0.931 59 K CB -0.262 32.281 32.500 0.072 0.000 0.714 59 K HN 0.464 nan 8.250 nan 0.000 0.440 60 A N 1.216 124.057 122.820 0.034 0.000 1.902 60 A HA -0.141 4.179 4.320 0.000 0.000 0.217 60 A C 2.063 179.668 177.584 0.035 0.000 1.181 60 A CA 1.499 53.555 52.037 0.032 0.000 0.623 60 A CB -0.533 18.483 19.000 0.028 0.000 0.818 60 A HN 0.346 nan 8.150 nan 0.000 0.443 61 I N -0.542 120.048 120.570 0.033 0.000 2.202 61 I HA -0.243 3.927 4.170 0.000 0.000 0.242 61 I C 2.402 178.538 176.117 0.032 0.000 1.091 61 I CA 1.004 62.323 61.300 0.031 0.000 1.368 61 I CB -0.376 37.641 38.000 0.028 0.000 1.058 61 I HN 0.285 nan 8.210 nan 0.000 0.410 62 L N 0.429 121.673 121.223 0.036 0.000 1.971 62 L HA -0.263 4.077 4.340 0.000 0.000 0.215 62 L C 2.512 179.458 176.870 0.126 0.000 1.072 62 L CA 1.757 56.639 54.840 0.070 0.000 0.758 62 L CB -0.674 41.436 42.059 0.085 0.000 0.889 62 L HN 0.243 nan 8.230 nan 0.000 0.433 63 E N -0.266 119.985 120.200 0.085 0.000 2.204 63 E HA -0.189 4.161 4.350 0.000 0.000 0.195 63 E C 2.183 178.826 176.600 0.072 0.000 0.990 63 E CA 0.905 57.349 56.400 0.073 0.000 0.821 63 E CB -0.145 29.579 29.700 0.042 0.000 0.750 63 E HN 0.524 nan 8.360 nan 0.000 0.477 64 A N 0.821 123.681 122.820 0.067 0.000 2.014 64 A HA -0.004 4.316 4.320 0.000 0.000 0.218 64 A C 2.186 179.819 177.584 0.082 0.000 1.163 64 A CA 1.285 53.358 52.037 0.060 0.000 0.652 64 A CB -0.254 18.774 19.000 0.047 0.000 0.808 64 A HN 0.303 nan 8.150 nan 0.000 0.449 65 G N -2.159 106.713 108.800 0.119 0.000 3.233 65 G HA2 0.400 4.360 3.960 0.000 0.000 0.234 65 G HA3 0.400 4.360 3.960 0.000 0.000 0.234 65 G C 0.994 176.073 174.900 0.297 0.000 1.137 65 G CA 0.418 45.624 45.100 0.176 0.000 0.763 65 G HN 1.534 nan 8.290 nan 0.000 0.549 66 G N -0.941 107.982 108.800 0.204 0.000 2.132 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.234 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.234 66 G C 0.010 174.921 174.900 0.019 0.000 0.989 66 G CA -0.035 45.122 45.100 0.094 0.000 0.676 66 G HN 0.275 nan 8.290 nan 0.000 0.522 67 F N 0.904 120.845 119.950 -0.016 0.000 2.557 67 F HA 0.820 5.347 4.527 0.000 0.000 0.336 67 F C 0.881 176.663 175.800 -0.030 0.000 1.058 67 F CA -0.182 57.803 58.000 -0.025 0.000 0.988 67 F CB 2.031 41.015 39.000 -0.026 0.000 1.275 67 F HN 0.376 nan 8.300 nan 0.000 0.488 68 S N -0.271 115.509 115.700 0.133 0.000 2.806 68 S HA 0.540 5.010 4.470 0.000 0.000 0.306 68 S C 0.240 174.842 174.600 0.004 0.000 1.167 68 S CA -0.817 57.401 58.200 0.030 0.000 0.847 68 S CB 0.950 64.129 63.200 -0.035 0.000 1.216 68 S HN 0.536 nan 8.310 nan 0.000 0.532 69 L N 0.955 122.114 121.223 -0.106 0.000 2.201 69 L HA -0.009 4.331 4.340 0.000 0.000 0.212 69 L C 2.548 179.233 176.870 -0.307 0.000 1.105 69 L CA 1.551 56.295 54.840 -0.161 0.000 0.775 69 L CB -0.628 41.210 42.059 -0.367 0.000 0.913 69 L HN 0.875 nan 8.230 nan 0.000 0.440 70 K N -0.693 119.404 120.400 -0.504 0.000 2.283 70 K HA -0.148 4.172 4.320 0.000 0.000 0.202 70 K C 1.077 177.633 176.600 -0.073 0.000 1.048 70 K CA 1.470 57.519 56.287 -0.398 0.000 0.948 70 K CB -0.148 32.253 32.500 -0.165 0.000 0.742 70 K HN 0.180 nan 8.250 nan 0.000 0.458 71 D N 1.159 121.549 120.400 -0.018 0.000 2.317 71 D HA -0.008 4.632 4.640 0.000 0.000 0.211 71 D C 0.121 176.470 176.300 0.082 0.000 0.966 71 D CA 0.329 54.367 54.000 0.063 0.000 0.876 71 D CB 0.132 41.024 40.800 0.154 0.000 0.927 71 D HN 0.005 nan 8.370 nan 0.000 0.519 72 V N 2.142 122.102 119.914 0.078 0.000 2.529 72 V HA -0.028 4.092 4.120 0.000 0.000 0.292 72 V C 1.746 177.841 176.094 0.002 0.000 1.028 72 V CA 0.053 62.380 62.300 0.045 0.000 1.074 72 V CB 1.457 33.341 31.823 0.102 0.000 0.958 72 V HN 0.042 nan 8.190 nan 0.000 0.481 73 V N 1.573 121.466 119.914 -0.035 0.000 3.379 73 V HA 0.466 4.586 4.120 0.000 0.000 0.249 73 V C 0.435 176.496 176.094 -0.055 0.000 1.184 73 V CA 0.379 62.659 62.300 -0.033 0.000 1.106 73 V CB 0.259 32.065 31.823 -0.029 0.000 0.826 73 V HN 0.660 nan 8.190 nan 0.000 0.465 74 K N 0.428 120.779 120.400 -0.082 0.000 2.535 74 K HA 0.723 5.043 4.320 0.000 0.000 0.251 74 K C -1.587 174.949 176.600 -0.107 0.000 0.942 74 K CA -0.427 55.811 56.287 -0.080 0.000 0.798 74 K CB 2.317 34.785 32.500 -0.052 0.000 1.267 74 K HN 0.067 nan 8.250 nan 0.000 0.434 75 V N 2.403 122.245 119.914 -0.120 0.000 2.823 75 V HA 0.657 4.778 4.120 0.000 0.000 0.312 75 V C -0.813 175.198 176.094 -0.140 0.000 1.072 75 V CA -0.764 61.459 62.300 -0.129 0.000 0.937 75 V CB 2.440 34.171 31.823 -0.153 0.000 1.013 75 V HN 0.866 nan 8.190 nan 0.000 0.430 76 T N 2.588 117.029 114.554 -0.189 0.000 2.881 76 T HA 0.530 4.881 4.350 0.000 0.000 0.291 76 T C -0.696 173.684 174.700 -0.534 0.000 0.990 76 T CA -0.358 61.521 62.100 -0.370 0.000 0.976 76 T CB 1.564 70.187 68.868 -0.408 0.000 0.970 76 T HN 0.356 nan 8.240 nan 0.000 0.438 77 V N 4.495 124.038 119.914 -0.620 0.000 2.394 77 V HA 0.577 4.697 4.120 0.000 0.000 0.282 77 V C -0.800 174.793 176.094 -0.836 0.000 1.031 77 V CA -0.708 61.175 62.300 -0.695 0.000 0.881 77 V CB 0.672 31.887 31.823 -1.013 0.000 0.982 77 V HN 0.753 nan 8.190 nan 0.000 0.451 78 F N 2.704 122.486 119.950 -0.280 0.000 2.469 78 F HA 0.761 5.288 4.527 0.000 0.000 0.332 78 F C 0.617 176.319 175.800 -0.162 0.000 1.103 78 F CA -0.426 57.471 58.000 -0.172 0.000 0.979 78 F CB 2.243 41.189 39.000 -0.091 0.000 1.137 78 F HN 0.592 nan 8.300 nan 0.000 0.463 79 T N -3.368 111.256 114.554 0.117 0.000 2.838 79 T HA 0.405 4.755 4.350 0.000 0.000 0.292 79 T C 0.400 175.210 174.700 0.184 0.000 1.113 79 T CA -0.279 61.912 62.100 0.153 0.000 1.008 79 T CB 1.505 70.522 68.868 0.248 0.000 1.259 79 T HN 0.556 nan 8.240 nan 0.000 0.520 80 T N -2.121 112.556 114.554 0.205 0.000 3.060 80 T HA 0.404 4.754 4.350 0.000 0.000 0.249 80 T C 0.634 175.416 174.700 0.137 0.000 1.079 80 T CA 0.183 62.376 62.100 0.156 0.000 1.013 80 T CB -0.020 68.933 68.868 0.141 0.000 0.975 80 T HN 0.845 nan 8.240 nan 0.000 0.518 81 S N -0.106 115.700 115.700 0.177 0.000 2.543 81 S HA 0.466 4.936 4.470 0.000 0.000 0.273 81 S C 0.332 175.015 174.600 0.138 0.000 1.152 81 S CA -0.770 57.470 58.200 0.067 0.000 0.910 81 S CB 1.217 64.338 63.200 -0.133 0.000 1.105 81 S HN 0.023 nan 8.310 nan 0.000 0.465 82 M N 2.326 121.988 119.600 0.103 0.000 2.476 82 M HA 0.019 4.500 4.480 0.000 0.000 0.262 82 M C 0.762 177.104 176.300 0.070 0.000 1.079 82 M CA 0.947 56.324 55.300 0.127 0.000 1.104 82 M CB -1.291 31.323 32.600 0.024 0.000 1.409 82 M HN 0.653 nan 8.290 nan 0.000 0.467 83 D N -0.190 120.181 120.400 -0.049 0.000 2.271 83 D HA -0.192 4.448 4.640 0.000 0.000 0.207 83 D C 1.344 177.636 176.300 -0.012 0.000 0.983 83 D CA 1.303 55.242 54.000 -0.102 0.000 0.878 83 D CB -0.281 40.368 40.800 -0.251 0.000 0.920 83 D HN 0.383 nan 8.370 nan 0.000 0.479 84 Y N -0.790 119.599 120.300 0.148 0.000 2.490 84 Y HA 0.097 4.647 4.550 0.000 0.000 0.281 84 Y C 1.712 177.723 175.900 0.185 0.000 1.174 84 Y CA -0.844 57.354 58.100 0.163 0.000 1.295 84 Y CB -0.720 37.852 38.460 0.186 0.000 1.062 84 Y HN -0.088 nan 8.280 nan 0.000 0.522 85 F N 1.234 121.238 119.950 0.090 0.000 2.043 85 F HA -0.365 4.162 4.527 0.000 0.000 0.297 85 F C 2.150 177.889 175.800 -0.102 0.000 1.121 85 F CA 2.022 59.884 58.000 -0.231 0.000 1.199 85 F CB -0.220 38.505 39.000 -0.459 0.000 0.968 85 F HN -0.002 nan 8.300 nan 0.000 0.478 86 Q N 0.250 120.138 119.800 0.147 0.000 2.030 86 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 86 Q C 2.292 178.308 176.000 0.026 0.000 0.986 86 Q CA 2.299 58.147 55.803 0.076 0.000 0.843 86 Q CB -0.390 28.419 28.738 0.118 0.000 0.904 86 Q HN 0.402 nan 8.270 nan 0.000 0.420 87 R N -0.721 119.832 120.500 0.088 0.000 2.115 87 R HA -0.040 4.300 4.340 0.000 0.000 0.230 87 R C 2.240 178.585 176.300 0.076 0.000 1.111 87 R CA 1.079 57.234 56.100 0.091 0.000 0.976 87 R CB -0.328 30.051 30.300 0.132 0.000 0.870 87 R HN 0.093 nan 8.270 nan 0.000 0.445 88 V N 1.667 121.633 119.914 0.087 0.000 2.307 88 V HA -0.233 3.887 4.120 0.000 0.000 0.245 88 V C 1.568 177.709 176.094 0.078 0.000 1.045 88 V CA 1.793 64.156 62.300 0.104 0.000 1.024 88 V CB -0.523 31.433 31.823 0.222 0.000 0.651 88 V HN 0.306 nan 8.190 nan 0.000 0.449 89 N N 0.011 118.660 118.700 -0.084 0.000 2.149 89 N HA -0.190 4.550 4.740 0.000 0.000 0.188 89 N C 1.819 177.370 175.510 0.068 0.000 1.019 89 N CA 1.407 54.392 53.050 -0.109 0.000 0.857 89 N CB -0.289 37.993 38.487 -0.342 0.000 0.997 89 N HN 0.543 nan 8.380 nan 0.000 0.426 90 E N 0.178 120.412 120.200 0.056 0.000 2.051 90 E HA -0.069 4.281 4.350 0.000 0.000 0.192 90 E C 1.797 178.474 176.600 0.127 0.000 0.991 90 E CA 0.825 57.274 56.400 0.082 0.000 0.799 90 E CB -0.112 29.626 29.700 0.064 0.000 0.748 90 E HN 0.072 nan 8.360 nan 0.000 0.449 91 V N 0.164 120.165 119.914 0.144 0.000 2.358 91 V HA -0.220 3.900 4.120 0.000 0.000 0.246 91 V C 2.023 178.285 176.094 0.280 0.000 1.047 91 V CA 1.898 64.308 62.300 0.185 0.000 1.035 91 V CB -0.696 31.209 31.823 0.138 0.000 0.658 91 V HN 0.378 nan 8.190 nan 0.000 0.452 92 Y N 2.246 122.626 120.300 0.135 0.000 2.165 92 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 92 Y C 2.862 178.928 175.900 0.277 0.000 1.155 92 Y CA 1.909 60.129 58.100 0.200 0.000 1.164 92 Y CB -0.339 38.208 38.460 0.144 0.000 0.978 92 Y HN 0.392 nan 8.280 nan 0.000 0.513 93 S N -0.139 115.790 115.700 0.382 0.000 2.419 93 S HA -0.210 4.260 4.470 0.000 0.000 0.233 93 S C 1.871 176.551 174.600 0.133 0.000 1.016 93 S CA 1.222 59.576 58.200 0.257 0.000 0.974 93 S CB -0.500 62.808 63.200 0.180 0.000 0.786 93 S HN 0.528 nan 8.310 nan 0.000 0.492 94 R N -0.726 119.847 120.500 0.122 0.000 2.235 94 R HA 0.131 4.471 4.340 0.000 0.000 0.213 94 R C 1.348 177.536 176.300 -0.187 0.000 1.059 94 R CA 1.184 57.272 56.100 -0.020 0.000 0.997 94 R CB -0.239 30.044 30.300 -0.028 0.000 0.884 94 R HN 0.544 nan 8.270 nan 0.000 0.462 95 Y N -2.188 117.981 120.300 -0.218 0.000 2.464 95 Y HA 0.142 4.692 4.550 0.000 0.000 0.288 95 Y C 0.805 176.374 175.900 -0.551 0.000 1.133 95 Y CA 0.418 58.230 58.100 -0.480 0.000 1.223 95 Y CB 0.424 38.424 38.460 -0.767 0.000 1.187 95 Y HN -0.121 nan 8.280 nan 0.000 0.539 96 F N -1.074 118.910 119.950 0.056 0.000 2.735 96 F HA 0.403 4.930 4.527 0.000 0.000 0.304 96 F C 1.735 177.586 175.800 0.085 0.000 1.119 96 F CA -0.325 57.733 58.000 0.097 0.000 1.280 96 F CB -0.072 38.868 39.000 -0.099 0.000 0.994 96 F HN -0.039 nan 8.300 nan 0.000 0.520 97 G N 0.345 109.235 108.800 0.150 0.000 2.408 97 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 97 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 97 G C 1.414 176.317 174.900 0.005 0.000 1.150 97 G CA 1.322 46.476 45.100 0.090 0.000 0.776 97 G HN 0.417 nan 8.290 nan 0.000 0.542 98 D N 0.227 120.537 120.400 -0.149 0.000 2.149 98 D HA 0.016 4.656 4.640 0.000 0.000 0.206 98 D C 2.078 178.268 176.300 -0.182 0.000 0.967 98 D CA 1.218 55.074 54.000 -0.241 0.000 0.848 98 D CB -0.724 39.819 40.800 -0.428 0.000 0.998 98 D HN 0.592 nan 8.370 nan 0.000 0.474 99 H N -0.689 118.444 119.070 0.105 0.000 2.333 99 H HA 0.242 4.798 4.556 0.000 0.000 0.302 99 H C 0.578 175.983 175.328 0.128 0.000 1.075 99 H CA 0.752 56.875 56.048 0.125 0.000 1.348 99 H CB 0.067 29.939 29.762 0.184 0.000 1.393 99 H HN 0.174 nan 8.280 nan 0.000 0.509 100 R N 1.108 121.771 120.500 0.272 0.000 3.084 100 R HA -0.100 4.240 4.340 0.000 0.000 0.258 100 R C -2.598 173.776 176.300 0.123 0.000 0.914 100 R CA -0.048 56.163 56.100 0.185 0.000 0.646 100 R CB -1.554 28.820 30.300 0.123 0.000 1.330 100 R HN 0.418 nan 8.270 nan 0.000 0.465 101 P HA 0.255 nan 4.420 nan 0.000 0.276 101 P C -0.209 177.086 177.300 -0.009 0.000 1.261 101 P CA -0.460 62.636 63.100 -0.007 0.000 0.800 101 P CB 0.619 32.233 31.700 -0.144 0.000 1.066 102 A N 1.269 124.078 122.820 -0.019 0.000 2.425 102 A HA 0.408 4.728 4.320 0.000 0.000 0.242 102 A C 0.449 178.010 177.584 -0.038 0.000 1.077 102 A CA 0.163 52.191 52.037 -0.016 0.000 0.781 102 A CB -0.193 18.799 19.000 -0.014 0.000 1.020 102 A HN 0.661 nan 8.150 nan 0.000 0.494 103 R N 0.213 120.696 120.500 -0.029 0.000 2.680 103 R HA 0.567 4.907 4.340 0.000 0.000 0.269 103 R C -1.607 174.675 176.300 -0.030 0.000 1.026 103 R CA -0.342 55.728 56.100 -0.051 0.000 0.889 103 R CB 1.864 32.121 30.300 -0.072 0.000 1.241 103 R HN 0.732 nan 8.270 nan 0.000 0.463 104 S N 2.027 117.693 115.700 -0.056 0.000 2.538 104 S HA 0.584 5.054 4.470 0.000 0.000 0.288 104 S C -1.792 172.793 174.600 -0.025 0.000 1.108 104 S CA -0.477 57.708 58.200 -0.025 0.000 0.971 104 S CB 1.371 64.535 63.200 -0.060 0.000 1.041 104 S HN 0.417 nan 8.310 nan 0.000 0.483 105 F N 4.011 123.909 119.950 -0.086 0.000 2.553 105 F HA 0.633 5.160 4.527 0.000 0.000 0.335 105 F C -0.579 175.214 175.800 -0.012 0.000 1.148 105 F CA -0.789 57.177 58.000 -0.057 0.000 0.963 105 F CB 0.962 40.010 39.000 0.081 0.000 1.217 105 F HN 0.423 nan 8.300 nan 0.000 0.441 106 V N 2.356 122.355 119.914 0.141 0.000 3.001 106 V HA 0.990 5.111 4.120 0.000 0.000 0.314 106 V C -0.891 175.324 176.094 0.201 0.000 1.099 106 V CA -0.952 61.452 62.300 0.173 0.000 0.989 106 V CB 1.388 33.273 31.823 0.104 0.000 1.040 106 V HN 1.017 nan 8.190 nan 0.000 0.434 107 A N 3.107 126.050 122.820 0.204 0.000 2.267 107 A HA 0.827 5.147 4.320 0.000 0.000 0.315 107 A C -0.059 177.613 177.584 0.147 0.000 1.297 107 A CA -0.127 52.023 52.037 0.189 0.000 0.865 107 A CB 0.784 19.888 19.000 0.173 0.000 1.165 107 A HN 2.127 nan 8.150 nan 0.000 0.513 108 V N 0.184 120.188 119.914 0.150 0.000 3.336 108 V HA 0.796 4.916 4.120 0.000 0.000 0.314 108 V C 1.238 177.371 176.094 0.065 0.000 1.088 108 V CA 0.154 62.515 62.300 0.101 0.000 1.033 108 V CB 1.001 32.872 31.823 0.080 0.000 1.181 108 V HN 1.109 nan 8.190 nan 0.000 0.449 109 A N -0.183 122.658 122.820 0.035 0.000 1.930 109 A HA 0.196 4.516 4.320 0.000 0.000 0.215 109 A C 1.138 178.733 177.584 0.019 0.000 1.176 109 A CA 1.429 53.480 52.037 0.024 0.000 0.632 109 A CB -0.299 18.708 19.000 0.011 0.000 0.819 109 A HN 1.013 nan 8.150 nan 0.000 0.445 110 Q N -1.563 118.239 119.800 0.003 0.000 2.479 110 Q HA 0.642 4.982 4.340 0.000 0.000 0.276 110 Q C -2.061 173.920 176.000 -0.032 0.000 0.989 110 Q CA -0.540 55.261 55.803 -0.004 0.000 0.864 110 Q CB 1.229 29.961 28.738 -0.010 0.000 1.444 110 Q HN 0.344 nan 8.270 nan 0.000 0.388 111 L N 2.180 123.387 121.223 -0.027 0.000 2.279 111 L HA 0.703 5.043 4.340 0.000 0.000 0.262 111 L C -2.244 174.596 176.870 -0.050 0.000 1.019 111 L CA -2.469 52.338 54.840 -0.055 0.000 0.823 111 L CB 1.941 43.981 42.059 -0.032 0.000 1.358 111 L HN 0.576 nan 8.230 nan 0.000 0.432 112 P HA 0.089 nan 4.420 nan 0.000 0.266 112 P C -0.545 176.740 177.300 -0.025 0.000 1.195 112 P CA -0.078 62.991 63.100 -0.051 0.000 0.768 112 P CB 0.358 32.018 31.700 -0.067 0.000 0.838 113 R N 1.724 122.215 120.500 -0.016 0.000 3.953 113 R HA -0.268 4.072 4.340 0.000 0.000 0.340 113 R C 0.234 176.533 176.300 -0.000 0.000 1.195 113 R CA 1.041 57.138 56.100 -0.005 0.000 0.929 113 R CB -3.087 27.213 30.300 0.000 0.000 1.402 113 R HN 0.872 nan 8.270 nan 0.000 0.540 114 N N -0.780 117.919 118.700 -0.002 0.000 2.725 114 N HA -0.220 4.520 4.740 0.000 0.000 0.249 114 N C 0.369 175.888 175.510 0.016 0.000 1.103 114 N CA 0.609 53.664 53.050 0.007 0.000 0.707 114 N CB -0.531 37.963 38.487 0.011 0.000 1.043 114 N HN 0.378 nan 8.380 nan 0.000 0.553 115 V N -2.383 117.537 119.914 0.010 0.000 3.319 115 V HA 0.198 4.318 4.120 0.000 0.000 0.303 115 V C 1.079 177.192 176.094 0.032 0.000 1.094 115 V CA 0.223 62.531 62.300 0.013 0.000 1.106 115 V CB 1.464 33.288 31.823 0.001 0.000 1.099 115 V HN 0.191 nan 8.190 nan 0.000 0.476 116 E N 0.386 120.605 120.200 0.031 0.000 2.526 116 E HA 0.402 4.752 4.350 0.000 0.000 0.208 116 E C -0.502 176.127 176.600 0.049 0.000 0.997 116 E CA 0.045 56.491 56.400 0.077 0.000 0.961 116 E CB 1.220 30.986 29.700 0.111 0.000 1.030 116 E HN 0.655 nan 8.360 nan 0.000 0.483 117 I N 0.773 121.344 120.570 0.001 0.000 2.692 117 I HA 0.256 4.426 4.170 0.000 0.000 0.293 117 I C -1.927 174.193 176.117 0.006 0.000 1.200 117 I CA -0.569 60.721 61.300 -0.016 0.000 1.036 117 I CB 2.074 40.027 38.000 -0.077 0.000 1.258 117 I HN -0.159 nan 8.210 nan 0.000 0.421 118 E N 7.421 127.645 120.200 0.041 0.000 2.304 118 E HA 0.637 4.987 4.350 0.000 0.000 0.277 118 E C -1.933 174.742 176.600 0.125 0.000 0.898 118 E CA -0.553 55.901 56.400 0.090 0.000 0.764 118 E CB 1.742 31.508 29.700 0.109 0.000 1.216 118 E HN 0.607 nan 8.360 nan 0.000 0.419 119 I N 4.075 124.693 120.570 0.080 0.000 2.499 119 I HA 0.296 4.466 4.170 0.000 0.000 0.288 119 I C -0.280 175.880 176.117 0.072 0.000 1.048 119 I CA -0.665 60.658 61.300 0.037 0.000 1.062 119 I CB 1.885 39.892 38.000 0.010 0.000 1.238 119 I HN 0.554 nan 8.210 nan 0.000 0.426 120 E N 6.088 126.334 120.200 0.076 0.000 2.281 120 E HA 0.945 5.295 4.350 0.000 0.000 0.257 120 E C -1.166 175.449 176.600 0.026 0.000 0.971 120 E CA -1.020 55.431 56.400 0.085 0.000 0.839 120 E CB 2.785 32.578 29.700 0.156 0.000 1.238 120 E HN 0.616 nan 8.360 nan 0.000 0.412 121 A N 0.799 123.633 122.820 0.024 0.000 2.601 121 A HA 0.598 4.918 4.320 0.000 0.000 0.291 121 A C -1.518 176.037 177.584 -0.048 0.000 1.075 121 A CA -0.838 51.184 52.037 -0.025 0.000 0.671 121 A CB 1.092 20.072 19.000 -0.032 0.000 1.277 121 A HN 0.557 nan 8.150 nan 0.000 0.417 122 I N 0.512 121.019 120.570 -0.106 0.000 2.509 122 I HA 0.681 4.851 4.170 0.000 0.000 0.293 122 I C 0.265 176.258 176.117 -0.207 0.000 1.020 122 I CA -0.561 60.596 61.300 -0.238 0.000 1.088 122 I CB 2.128 39.969 38.000 -0.265 0.000 1.267 122 I HN 0.895 nan 8.210 nan 0.000 0.430 123 A N 5.634 128.294 122.820 -0.267 0.000 2.435 123 A HA 0.936 5.256 4.320 0.000 0.000 0.304 123 A C -1.262 176.300 177.584 -0.038 0.000 1.064 123 A CA -0.547 51.428 52.037 -0.104 0.000 0.727 123 A CB 1.895 20.872 19.000 -0.038 0.000 1.284 123 A HN 0.409 nan 8.150 nan 0.000 0.415 124 V N 2.002 121.977 119.914 0.102 0.000 2.808 124 V HA 0.597 4.717 4.120 0.000 0.000 0.308 124 V C -0.214 175.952 176.094 0.120 0.000 1.099 124 V CA -0.684 61.696 62.300 0.134 0.000 0.920 124 V CB 1.863 33.700 31.823 0.024 0.000 1.014 124 V HN 1.178 nan 8.190 nan 0.000 0.425 125 K N 1.639 122.072 120.400 0.055 0.000 2.263 125 K HA 0.969 5.289 4.320 0.000 0.000 0.249 125 K C 0.038 176.586 176.600 -0.087 0.000 1.076 125 K CA 0.220 56.447 56.287 -0.100 0.000 0.884 125 K CB 1.764 34.038 32.500 -0.376 0.000 1.394 125 K HN 1.301 nan 8.250 nan 0.000 0.476 126 E N -1.347 118.790 120.200 -0.105 0.000 8.281 126 E HA 0.215 4.565 4.350 0.000 0.000 0.174 126 E C 0.156 176.734 176.600 -0.037 0.000 1.453 126 E CA 0.859 57.216 56.400 -0.071 0.000 2.520 126 E CB -2.149 27.509 29.700 -0.071 0.000 1.431 126 E HN 1.638 nan 8.360 nan 0.000 0.461 127 G N 0.000 108.784 108.800 -0.027 0.000 5.446 127 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925