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 3fmv_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NXNRSXEAHN FLAKKGFNVR SYGTGERVKL PGXAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHX LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVXHXE SXESVDNRPV HVLNVDVVDN AEDALXGAFV DATA SEQUENCE ITDXINXXAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.664 176.600 0.107 0.000 0.988 6 K CA 0.000 56.339 56.287 0.087 0.000 0.838 6 K CB 0.000 32.539 32.500 0.064 0.000 1.064 7 L N -0.824 120.490 121.223 0.151 0.000 2.370 7 L HA 0.925 5.265 4.340 0.000 0.000 0.266 7 L C -0.501 176.478 176.870 0.182 0.000 1.002 7 L CA -1.174 53.756 54.840 0.150 0.000 0.818 7 L CB 1.938 44.085 42.059 0.146 0.000 1.325 7 L HN -0.035 nan 8.230 nan 0.000 0.418 8 A N 2.719 125.659 122.820 0.199 0.000 2.404 8 A HA 0.645 4.965 4.320 0.000 0.000 0.273 8 A C -0.194 177.665 177.584 0.459 0.000 1.144 8 A CA -0.248 51.977 52.037 0.312 0.000 0.806 8 A CB 0.304 19.425 19.000 0.202 0.000 1.080 8 A HN 0.568 nan 8.150 nan 0.000 0.509 9 V N 1.049 121.209 119.914 0.411 0.000 2.914 9 V HA 0.872 4.992 4.120 0.000 0.000 0.314 9 V C 0.170 176.160 176.094 -0.172 0.000 1.084 9 V CA -0.222 62.150 62.300 0.121 0.000 0.963 9 V CB 1.867 33.676 31.823 -0.024 0.000 1.025 9 V HN 1.377 nan 8.190 nan 0.000 0.432 10 A N 2.402 124.936 122.820 -0.476 0.000 2.459 10 A HA 0.844 5.164 4.320 0.000 0.000 0.296 10 A C -1.337 176.062 177.584 -0.309 0.000 1.039 10 A CA -0.481 51.204 52.037 -0.586 0.000 0.698 10 A CB 1.848 20.093 19.000 -1.259 0.000 1.261 10 A HN 0.668 nan 8.150 nan 0.000 0.405 11 V N 2.012 121.820 119.914 -0.177 0.000 2.547 11 V HA 0.650 4.770 4.120 0.000 0.000 0.299 11 V C -0.489 175.575 176.094 -0.050 0.000 1.040 11 V CA -0.466 61.769 62.300 -0.109 0.000 0.913 11 V CB 1.748 33.533 31.823 -0.062 0.000 0.992 11 V HN 0.719 nan 8.190 nan 0.000 0.449 12 V N 4.015 123.891 119.914 -0.064 0.000 2.524 12 V HA 0.403 4.524 4.120 0.000 0.000 0.297 12 V C 0.140 176.240 176.094 0.009 0.000 1.035 12 V CA -0.553 61.733 62.300 -0.023 0.000 0.867 12 V CB 1.364 33.090 31.823 -0.163 0.000 1.004 12 V HN 1.165 nan 8.190 nan 0.000 0.426 13 C N 2.224 121.564 119.300 0.067 0.000 2.560 13 C HA 0.675 5.135 4.460 0.000 0.000 0.359 13 C C 1.943 176.998 174.990 0.110 0.000 2.885 13 C CA 0.185 59.246 59.018 0.072 0.000 1.861 13 C CB 1.229 29.012 27.740 0.072 0.000 2.588 13 C HN 0.684 nan 8.230 nan 0.000 0.397 14 S N -0.913 114.860 115.700 0.122 0.000 2.502 14 S HA 0.180 4.650 4.470 0.000 0.000 0.215 14 S C 1.376 176.117 174.600 0.234 0.000 1.009 14 S CA 0.698 58.994 58.200 0.161 0.000 0.908 14 S CB -0.244 63.031 63.200 0.126 0.000 0.801 14 S HN 0.776 nan 8.310 nan 0.000 0.505 15 S N 1.192 117.003 115.700 0.185 0.000 2.780 15 S HA 0.312 4.782 4.470 0.000 0.000 0.248 15 S C 0.054 174.706 174.600 0.086 0.000 1.036 15 S CA -0.527 57.750 58.200 0.130 0.000 1.061 15 S CB -0.150 63.089 63.200 0.065 0.000 1.037 15 S HN 0.692 nan 8.310 nan 0.000 0.584 19 R N 1.417 121.939 120.500 0.037 0.000 2.317 19 R HA -0.190 4.150 4.340 0.000 0.000 0.222 19 R C 1.168 177.489 176.300 0.035 0.000 1.087 19 R CA 2.173 58.292 56.100 0.031 0.000 0.840 19 R CB -1.296 29.021 30.300 0.029 0.000 0.874 19 R HN 0.396 nan 8.270 nan 0.000 0.418 23 A N 0.926 123.792 122.820 0.077 0.000 1.898 23 A HA -0.177 4.143 4.320 0.000 0.000 0.216 23 A C 2.050 179.707 177.584 0.122 0.000 1.181 23 A CA 1.818 53.879 52.037 0.041 0.000 0.620 23 A CB -0.913 18.076 19.000 -0.019 0.000 0.819 23 A HN 0.462 nan 8.150 nan 0.000 0.442 24 H N 0.570 119.651 119.070 0.018 0.000 2.353 24 H HA -0.155 4.401 4.556 0.000 0.000 0.298 24 H C 1.930 177.282 175.328 0.040 0.000 1.103 24 H CA 1.914 57.970 56.048 0.014 0.000 1.293 24 H CB -0.502 29.250 29.762 -0.016 0.000 1.372 24 H HN 0.690 nan 8.280 nan 0.000 0.501 25 N N -1.024 117.841 118.700 0.275 0.000 2.022 25 N HA -0.172 4.569 4.740 0.000 0.000 0.194 25 N C 1.919 177.515 175.510 0.144 0.000 1.057 25 N CA 1.190 54.337 53.050 0.163 0.000 0.849 25 N CB -0.141 38.388 38.487 0.070 0.000 1.044 25 N HN 0.095 nan 8.380 nan 0.000 0.424 26 F N 1.630 121.568 119.950 -0.019 0.000 2.045 26 F HA -0.238 4.289 4.527 0.000 0.000 0.297 26 F C 2.312 178.122 175.800 0.015 0.000 1.114 26 F CA 1.386 59.351 58.000 -0.058 0.000 1.207 26 F CB -0.677 38.233 39.000 -0.150 0.000 0.964 26 F HN 0.113 nan 8.300 nan 0.000 0.486 27 L N -0.882 120.491 121.223 0.250 0.000 2.129 27 L HA -0.287 4.053 4.340 0.000 0.000 0.212 27 L C 2.536 179.563 176.870 0.262 0.000 1.087 27 L CA 1.130 56.109 54.840 0.232 0.000 0.757 27 L CB -1.104 40.975 42.059 0.032 0.000 0.896 27 L HN 0.219 nan 8.230 nan 0.000 0.434 28 A N 0.092 123.002 122.820 0.149 0.000 1.855 28 A HA -0.127 4.194 4.320 0.000 0.000 0.213 28 A C 2.201 179.820 177.584 0.058 0.000 1.195 28 A CA 0.975 53.076 52.037 0.106 0.000 0.610 28 A CB -0.279 18.793 19.000 0.121 0.000 0.837 28 A HN 0.251 nan 8.150 nan 0.000 0.444 29 K N -0.633 119.775 120.400 0.014 0.000 2.589 29 K HA -0.112 4.208 4.320 0.000 0.000 0.195 29 K C 1.419 177.993 176.600 -0.044 0.000 1.040 29 K CA 1.210 57.466 56.287 -0.052 0.000 0.950 29 K CB -0.009 32.401 32.500 -0.151 0.000 0.781 29 K HN 0.223 nan 8.250 nan 0.000 0.486 30 K N -0.929 119.480 120.400 0.015 0.000 2.354 30 K HA 0.043 4.363 4.320 0.000 0.000 0.194 30 K C 0.907 177.397 176.600 -0.183 0.000 1.038 30 K CA 0.719 56.992 56.287 -0.023 0.000 1.052 30 K CB 0.953 33.542 32.500 0.149 0.000 0.861 30 K HN 0.195 nan 8.250 nan 0.000 0.535 31 G N -0.562 108.167 108.800 -0.118 0.000 2.231 31 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 31 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 31 G C -0.090 174.726 174.900 -0.140 0.000 0.996 31 G CA -0.312 44.689 45.100 -0.165 0.000 0.645 31 G HN 0.114 nan 8.290 nan 0.000 0.498 32 F N 2.021 121.973 119.950 0.004 0.000 2.563 32 F HA 0.233 4.761 4.527 0.000 0.000 0.363 32 F C 1.160 176.963 175.800 0.004 0.000 1.123 32 F CA 0.124 58.127 58.000 0.005 0.000 1.307 32 F CB 0.434 39.433 39.000 -0.001 0.000 1.115 32 F HN 0.183 nan 8.300 nan 0.000 0.592 33 N N 2.549 121.400 118.700 0.252 0.000 2.399 33 N HA 0.324 5.064 4.740 0.000 0.000 0.259 33 N C -1.437 174.164 175.510 0.152 0.000 1.160 33 N CA -0.177 52.970 53.050 0.162 0.000 0.946 33 N CB 0.537 39.114 38.487 0.151 0.000 1.156 33 N HN 0.451 nan 8.380 nan 0.000 0.489 34 V N 4.204 124.156 119.914 0.064 0.000 2.888 34 V HA 0.549 4.669 4.120 0.000 0.000 0.309 34 V C -1.199 174.802 176.094 -0.156 0.000 1.114 34 V CA -0.776 61.498 62.300 -0.043 0.000 0.940 34 V CB 1.954 33.677 31.823 -0.167 0.000 1.021 34 V HN 0.662 nan 8.190 nan 0.000 0.426 35 R N 3.087 123.557 120.500 -0.050 0.000 2.854 35 R HA 0.791 5.131 4.340 0.000 0.000 0.271 35 R C -0.918 175.286 176.300 -0.159 0.000 0.996 35 R CA -0.505 55.578 56.100 -0.029 0.000 0.961 35 R CB 2.140 32.648 30.300 0.347 0.000 1.182 35 R HN 0.880 nan 8.270 nan 0.000 0.479 36 S N 0.727 116.326 115.700 -0.169 0.000 2.547 36 S HA 0.703 5.173 4.470 0.000 0.000 0.281 36 S C -1.275 173.138 174.600 -0.312 0.000 1.118 36 S CA -0.638 57.521 58.200 -0.068 0.000 0.947 36 S CB 1.248 64.596 63.200 0.246 0.000 1.053 36 S HN 0.540 nan 8.310 nan 0.000 0.482 37 Y N 0.921 121.322 120.300 0.168 0.000 2.965 37 Y HA 0.891 5.441 4.550 0.000 0.000 0.310 37 Y C 0.782 176.814 175.900 0.220 0.000 1.480 37 Y CA -0.581 57.656 58.100 0.229 0.000 1.094 37 Y CB 1.423 40.044 38.460 0.269 0.000 1.377 37 Y HN 1.098 nan 8.280 nan 0.000 0.514 38 G N -1.049 108.043 108.800 0.486 0.000 2.690 38 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 38 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 38 G C -0.285 174.764 174.900 0.248 0.000 1.403 38 G CA -0.225 45.106 45.100 0.386 0.000 0.864 38 G HN 0.687 nan 8.290 nan 0.000 0.480 39 T N -2.128 112.529 114.554 0.172 0.000 2.990 39 T HA 0.348 4.698 4.350 0.000 0.000 0.250 39 T C 1.449 176.179 174.700 0.050 0.000 1.041 39 T CA 0.950 63.093 62.100 0.073 0.000 1.010 39 T CB 0.031 68.936 68.868 0.061 0.000 1.003 39 T HN 1.046 nan 8.240 nan 0.000 0.499 40 G N 1.113 110.014 108.800 0.168 0.000 2.794 40 G HA2 0.157 4.117 3.960 0.000 0.000 0.249 40 G HA3 0.157 4.117 3.960 0.000 0.000 0.249 40 G C 0.648 175.655 174.900 0.179 0.000 1.236 40 G CA -0.282 44.939 45.100 0.202 0.000 0.880 40 G HN 0.294 nan 8.290 nan 0.000 0.586 41 E N -0.009 120.303 120.200 0.186 0.000 2.122 41 E HA 0.019 4.369 4.350 0.000 0.000 0.190 41 E C 0.836 177.630 176.600 0.324 0.000 0.977 41 E CA 0.827 57.321 56.400 0.156 0.000 0.820 41 E CB 0.319 30.085 29.700 0.109 0.000 0.770 41 E HN 0.417 nan 8.360 nan 0.000 0.462 42 R N -0.163 120.559 120.500 0.370 0.000 2.668 42 R HA 0.371 4.711 4.340 0.000 0.000 0.272 42 R C -0.924 175.469 176.300 0.155 0.000 1.019 42 R CA -0.630 55.659 56.100 0.314 0.000 0.894 42 R CB 2.279 32.671 30.300 0.153 0.000 1.228 42 R HN -0.190 nan 8.270 nan 0.000 0.460 43 V N 2.727 122.558 119.914 -0.137 0.000 2.585 43 V HA 0.082 4.202 4.120 0.000 0.000 0.296 43 V C -0.010 176.109 176.094 0.042 0.000 1.035 43 V CA 0.264 62.450 62.300 -0.189 0.000 1.084 43 V CB 0.232 31.851 31.823 -0.340 0.000 0.953 43 V HN 0.737 nan 8.190 nan 0.000 0.483 44 K N 4.658 125.102 120.400 0.072 0.000 2.471 44 K HA 0.800 5.121 4.320 0.000 0.000 0.252 44 K C -1.703 174.969 176.600 0.120 0.000 0.938 44 K CA -0.848 55.503 56.287 0.106 0.000 0.796 44 K CB 1.754 34.307 32.500 0.089 0.000 1.161 44 K HN 0.284 nan 8.250 nan 0.000 0.425 45 L N 2.545 123.862 121.223 0.157 0.000 2.286 45 L HA 0.639 4.979 4.340 0.000 0.000 0.265 45 L C -2.349 174.627 176.870 0.177 0.000 1.012 45 L CA -2.205 52.730 54.840 0.160 0.000 0.818 45 L CB 1.109 43.274 42.059 0.176 0.000 1.337 45 L HN 0.684 nan 8.230 nan 0.000 0.438 46 P HA 0.242 nan 4.420 nan 0.000 0.275 46 P C -0.583 176.909 177.300 0.321 0.000 1.227 46 P CA -0.161 63.070 63.100 0.218 0.000 0.781 46 P CB 1.020 32.837 31.700 0.195 0.000 0.906 50 F N -0.150 119.826 119.950 0.044 0.000 2.664 50 F HA 0.215 4.743 4.527 0.000 0.000 0.296 50 F C 1.068 176.894 175.800 0.042 0.000 1.125 50 F CA 1.245 59.273 58.000 0.047 0.000 1.444 50 F CB 0.153 39.176 39.000 0.038 0.000 1.114 50 F HN 0.432 nan 8.300 nan 0.000 0.576 51 D N -0.437 119.552 120.400 -0.686 0.000 2.469 51 D HA 0.130 4.771 4.640 0.000 0.000 0.213 51 D C -0.172 175.969 176.300 -0.266 0.000 1.135 51 D CA -0.012 53.693 54.000 -0.492 0.000 0.834 51 D CB 0.119 40.452 40.800 -0.778 0.000 1.009 51 D HN 0.110 nan 8.370 nan 0.000 0.507 52 K N 2.243 122.523 120.400 -0.200 0.000 2.621 52 K HA 0.386 4.706 4.320 0.000 0.000 0.233 52 K C -2.752 173.835 176.600 -0.021 0.000 0.972 52 K CA -1.494 54.730 56.287 -0.105 0.000 0.988 52 K CB 2.517 34.948 32.500 -0.115 0.000 1.187 52 K HN -0.017 nan 8.250 nan 0.000 0.471 53 P HA 0.466 nan 4.420 nan 0.000 0.309 53 P C -1.244 176.082 177.300 0.042 0.000 1.302 53 P CA -0.973 62.163 63.100 0.061 0.000 0.835 53 P CB 1.409 33.144 31.700 0.059 0.000 1.324 54 N N -0.785 117.961 118.700 0.078 0.000 2.518 54 N HA 0.399 5.139 4.740 0.000 0.000 0.254 54 N C -0.867 174.615 175.510 -0.046 0.000 0.979 54 N CA -0.475 52.580 53.050 0.008 0.000 0.930 54 N CB 1.092 39.697 38.487 0.197 0.000 1.152 54 N HN 0.053 nan 8.380 nan 0.000 0.505 55 V N 2.296 122.056 119.914 -0.257 0.000 2.483 55 V HA 0.530 4.650 4.120 0.000 0.000 0.295 55 V C -0.669 175.174 176.094 -0.418 0.000 1.035 55 V CA -0.573 61.623 62.300 -0.173 0.000 0.896 55 V CB 0.325 32.093 31.823 -0.092 0.000 0.986 55 V HN 0.493 nan 8.190 nan 0.000 0.447 56 Y N 0.343 120.615 120.300 -0.047 0.000 2.634 56 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 56 Y C 0.341 176.202 175.900 -0.064 0.000 1.058 56 Y CA -1.240 56.822 58.100 -0.062 0.000 1.081 56 Y CB 1.152 39.555 38.460 -0.094 0.000 1.295 56 Y HN 0.727 nan 8.280 nan 0.000 0.487 57 E N 0.797 121.077 120.200 0.133 0.000 2.392 57 E HA -0.010 4.340 4.350 0.000 0.000 0.264 57 E C -0.433 176.199 176.600 0.054 0.000 1.024 57 E CA -0.108 56.352 56.400 0.099 0.000 0.903 57 E CB 0.390 30.140 29.700 0.084 0.000 0.963 57 E HN 0.675 nan 8.360 nan 0.000 0.432 58 F N 3.167 123.138 119.950 0.036 0.000 2.772 58 F HA 0.178 4.705 4.527 0.000 0.000 0.302 58 F C 1.372 177.166 175.800 -0.010 0.000 1.225 58 F CA 1.079 59.090 58.000 0.018 0.000 1.429 58 F CB 0.326 39.349 39.000 0.038 0.000 1.104 58 F HN 0.639 nan 8.300 nan 0.000 0.550 59 G N -1.320 107.530 108.800 0.084 0.000 3.215 59 G HA2 0.027 3.987 3.960 0.000 0.000 0.236 59 G HA3 0.027 3.987 3.960 0.000 0.000 0.236 59 G C 0.396 175.276 174.900 -0.034 0.000 1.029 59 G CA 0.268 45.394 45.100 0.043 0.000 0.909 59 G HN 0.270 nan 8.290 nan 0.000 0.543 60 T N -0.213 114.300 114.554 -0.067 0.000 2.926 60 T HA 0.371 4.721 4.350 0.000 0.000 0.307 60 T C 0.225 174.815 174.700 -0.184 0.000 1.059 60 T CA -0.197 61.850 62.100 -0.088 0.000 1.122 60 T CB 1.729 70.570 68.868 -0.046 0.000 0.972 60 T HN 0.055 nan 8.240 nan 0.000 0.545 61 K N 1.493 121.819 120.400 -0.123 0.000 2.355 61 K HA 0.099 4.420 4.320 0.000 0.000 0.270 61 K C 0.452 176.966 176.600 -0.143 0.000 1.003 61 K CA -0.240 55.979 56.287 -0.114 0.000 0.957 61 K CB 0.302 32.787 32.500 -0.026 0.000 0.939 61 K HN 0.628 nan 8.250 nan 0.000 0.482 62 Y N 0.895 121.142 120.300 -0.089 0.000 2.293 62 Y HA -0.192 4.359 4.550 0.000 0.000 0.291 62 Y C 2.321 178.180 175.900 -0.069 0.000 1.137 62 Y CA 1.167 59.195 58.100 -0.119 0.000 1.202 62 Y CB -0.056 38.334 38.460 -0.118 0.000 0.990 62 Y HN 0.754 nan 8.280 nan 0.000 0.537 63 E N 0.360 120.637 120.200 0.129 0.000 2.085 63 E HA -0.236 4.114 4.350 0.000 0.000 0.194 63 E C 1.254 177.905 176.600 0.085 0.000 0.994 63 E CA 1.677 58.148 56.400 0.119 0.000 0.801 63 E CB -0.005 29.741 29.700 0.077 0.000 0.743 63 E HN 0.514 nan 8.360 nan 0.000 0.453 64 D N 0.153 120.562 120.400 0.014 0.000 2.183 64 D HA -0.101 4.539 4.640 0.000 0.000 0.203 64 D C 2.112 178.377 176.300 -0.060 0.000 0.969 64 D CA 0.682 54.671 54.000 -0.019 0.000 0.842 64 D CB -0.121 40.666 40.800 -0.023 0.000 0.957 64 D HN 0.332 nan 8.370 nan 0.000 0.484 65 I N 0.496 120.975 120.570 -0.151 0.000 2.286 65 I HA -0.281 3.890 4.170 0.000 0.000 0.248 65 I C 2.436 178.487 176.117 -0.111 0.000 1.115 65 I CA 0.848 61.934 61.300 -0.358 0.000 1.392 65 I CB -0.247 37.422 38.000 -0.551 0.000 1.065 65 I HN -0.033 nan 8.210 nan 0.000 0.418 66 Y N 2.014 122.228 120.300 -0.143 0.000 2.200 66 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 66 Y C 2.693 178.554 175.900 -0.065 0.000 1.137 66 Y CA 1.424 59.469 58.100 -0.092 0.000 1.163 66 Y CB -0.586 37.840 38.460 -0.057 0.000 0.988 66 Y HN -0.005 nan 8.280 nan 0.000 0.518 67 R N 0.402 120.836 120.500 -0.111 0.000 2.070 67 R HA -0.189 4.151 4.340 0.000 0.000 0.233 67 R C 2.231 178.462 176.300 -0.116 0.000 1.137 67 R CA 1.954 57.936 56.100 -0.197 0.000 0.945 67 R CB -0.759 29.480 30.300 -0.102 0.000 0.845 67 R HN 0.425 nan 8.270 nan 0.000 0.430 68 D N 0.063 120.436 120.400 -0.045 0.000 2.156 68 D HA -0.207 4.433 4.640 0.000 0.000 0.190 68 D C 1.963 178.249 176.300 -0.023 0.000 0.998 68 D CA 1.644 55.648 54.000 0.006 0.000 0.842 68 D CB 0.034 40.901 40.800 0.111 0.000 0.974 68 D HN 0.144 nan 8.370 nan 0.000 0.447 69 L N 1.444 122.624 121.223 -0.072 0.000 2.051 69 L HA -0.189 4.151 4.340 0.000 0.000 0.214 69 L C 2.472 179.313 176.870 -0.048 0.000 1.076 69 L CA 1.491 56.203 54.840 -0.214 0.000 0.758 69 L CB -1.602 40.208 42.059 -0.415 0.000 0.890 69 L HN 0.268 nan 8.230 nan 0.000 0.433 70 E N 0.188 120.368 120.200 -0.033 0.000 2.058 70 E HA -0.184 4.166 4.350 0.000 0.000 0.194 70 E C 1.842 178.444 176.600 0.003 0.000 0.997 70 E CA 1.533 57.919 56.400 -0.023 0.000 0.801 70 E CB 0.081 29.634 29.700 -0.245 0.000 0.746 70 E HN 0.546 nan 8.360 nan 0.000 0.450 71 S N -0.249 115.435 115.700 -0.026 0.000 2.906 71 S HA 0.089 4.559 4.470 0.000 0.000 0.234 71 S C 0.807 175.427 174.600 0.033 0.000 0.973 71 S CA -0.015 58.182 58.200 -0.004 0.000 1.036 71 S CB 0.203 63.391 63.200 -0.020 0.000 0.798 71 S HN 0.078 nan 8.310 nan 0.000 0.498 72 K N 0.614 121.060 120.400 0.076 0.000 3.668 72 K HA 0.217 4.537 4.320 0.000 0.000 0.305 72 K C -0.864 175.844 176.600 0.180 0.000 1.158 72 K CA -0.403 55.955 56.287 0.118 0.000 1.442 72 K CB -0.286 32.297 32.500 0.138 0.000 3.241 72 K HN 0.060 nan 8.250 nan 0.000 0.985 73 D N 2.269 122.871 120.400 0.337 0.000 2.994 73 D HA 0.035 4.675 4.640 0.000 0.000 0.240 73 D C 0.702 177.234 176.300 0.387 0.000 1.195 73 D CA 0.216 54.412 54.000 0.326 0.000 0.957 73 D CB 0.482 41.444 40.800 0.270 0.000 1.105 73 D HN 0.199 nan 8.370 nan 0.000 0.477 74 K N 1.082 121.635 120.400 0.256 0.000 2.090 74 K HA -0.346 3.974 4.320 0.000 0.000 0.218 74 K C 1.582 178.310 176.600 0.212 0.000 1.055 74 K CA 1.936 58.348 56.287 0.207 0.000 0.941 74 K CB -0.100 32.468 32.500 0.113 0.000 0.722 74 K HN 0.279 nan 8.250 nan 0.000 0.458 75 E N -0.514 119.789 120.200 0.172 0.000 1.998 75 E HA -0.181 4.169 4.350 0.000 0.000 0.196 75 E C 1.873 178.555 176.600 0.137 0.000 1.003 75 E CA 1.848 58.328 56.400 0.134 0.000 0.829 75 E CB -0.789 28.976 29.700 0.109 0.000 0.777 75 E HN 0.337 nan 8.360 nan 0.000 0.460 76 F N -0.080 119.852 119.950 -0.031 0.000 2.053 76 F HA -0.380 4.147 4.527 0.000 0.000 0.295 76 F C 2.006 177.700 175.800 -0.177 0.000 1.102 76 F CA 2.356 60.254 58.000 -0.170 0.000 1.225 76 F CB -0.590 38.201 39.000 -0.347 0.000 0.961 76 F HN 0.219 nan 8.300 nan 0.000 0.495 77 Y N 0.324 120.670 120.300 0.076 0.000 2.421 77 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 77 Y C 2.736 178.619 175.900 -0.028 0.000 1.136 77 Y CA 1.448 59.531 58.100 -0.028 0.000 1.255 77 Y CB -1.254 37.296 38.460 0.151 0.000 0.991 77 Y HN 0.267 nan 8.280 nan 0.000 0.552 78 T N -3.151 111.491 114.554 0.147 0.000 3.023 78 T HA -0.117 4.233 4.350 0.000 0.000 0.266 78 T C 1.719 176.430 174.700 0.018 0.000 1.093 78 T CA 1.035 63.201 62.100 0.110 0.000 1.129 78 T CB -0.054 68.887 68.868 0.120 0.000 0.899 78 T HN 0.159 nan 8.240 nan 0.000 0.491 79 Q N 3.111 122.878 119.800 -0.055 0.000 2.008 79 Q HA -0.024 4.316 4.340 0.000 0.000 0.196 79 Q C 2.086 177.993 176.000 -0.155 0.000 0.973 79 Q CA 2.077 57.818 55.803 -0.104 0.000 0.826 79 Q CB -0.631 28.033 28.738 -0.123 0.000 0.894 79 Q HN 0.757 nan 8.270 nan 0.000 0.439 80 N N -1.162 117.369 118.700 -0.281 0.000 2.443 80 N HA 0.007 4.748 4.740 0.000 0.000 0.184 80 N C 1.085 176.517 175.510 -0.129 0.000 1.037 80 N CA 1.664 54.562 53.050 -0.253 0.000 0.896 80 N CB -0.053 38.175 38.487 -0.431 0.000 0.959 80 N HN 0.415 nan 8.380 nan 0.000 0.442 81 G N -0.755 107.995 108.800 -0.083 0.000 2.339 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.209 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.209 81 G C 0.741 175.657 174.900 0.027 0.000 1.015 81 G CA 0.162 45.240 45.100 -0.037 0.000 0.635 81 G HN 0.166 nan 8.290 nan 0.000 0.499 82 L N 0.889 122.148 121.223 0.058 0.000 2.123 82 L HA -0.143 4.197 4.340 0.000 0.000 0.217 82 L C 2.925 179.827 176.870 0.054 0.000 1.081 82 L CA 2.376 57.272 54.840 0.093 0.000 0.772 82 L CB -1.071 41.113 42.059 0.209 0.000 0.890 82 L HN 0.504 nan 8.230 nan 0.000 0.437 83 L N -1.848 119.428 121.223 0.088 0.000 2.095 83 L HA -0.115 4.225 4.340 0.000 0.000 0.204 83 L C 1.814 178.574 176.870 -0.183 0.000 1.080 83 L CA 0.322 55.169 54.840 0.011 0.000 0.759 83 L CB -0.560 41.646 42.059 0.245 0.000 0.914 83 L HN 0.375 nan 8.230 nan 0.000 0.439 87 D N 1.381 121.472 120.400 -0.515 0.000 2.117 87 D HA -0.162 4.478 4.640 0.000 0.000 0.198 87 D C 1.951 178.009 176.300 -0.404 0.000 0.982 87 D CA 1.358 55.047 54.000 -0.518 0.000 0.828 87 D CB 0.325 40.781 40.800 -0.572 0.000 0.967 87 D HN 0.190 nan 8.370 nan 0.000 0.464 88 R N 0.297 120.557 120.500 -0.401 0.000 2.115 88 R HA -0.080 4.260 4.340 0.000 0.000 0.230 88 R C 1.587 177.695 176.300 -0.322 0.000 1.111 88 R CA 0.987 56.899 56.100 -0.313 0.000 0.976 88 R CB 0.002 30.180 30.300 -0.205 0.000 0.870 88 R HN 0.155 nan 8.270 nan 0.000 0.445 89 N N 1.321 119.764 118.700 -0.429 0.000 2.250 89 N HA -0.136 4.604 4.740 0.000 0.000 0.181 89 N C 1.725 176.890 175.510 -0.575 0.000 1.017 89 N CA 1.266 53.928 53.050 -0.647 0.000 0.866 89 N CB -0.296 37.519 38.487 -1.119 0.000 0.985 89 N HN 0.425 nan 8.380 nan 0.000 0.429 90 R N 1.303 121.571 120.500 -0.387 0.000 2.200 90 R HA 0.005 4.345 4.340 0.000 0.000 0.234 90 R C 1.118 177.345 176.300 -0.120 0.000 1.127 90 R CA 1.001 57.009 56.100 -0.153 0.000 0.989 90 R CB -0.380 29.872 30.300 -0.081 0.000 0.869 90 R HN 0.161 nan 8.270 nan 0.000 0.459 91 R N 0.644 121.043 120.500 -0.169 0.000 2.335 91 R HA 0.258 4.598 4.340 0.000 0.000 0.223 91 R C 0.952 177.181 176.300 -0.118 0.000 0.940 91 R CA 0.291 56.317 56.100 -0.123 0.000 1.086 91 R CB 0.143 30.365 30.300 -0.131 0.000 1.073 91 R HN 0.401 nan 8.270 nan 0.000 0.504 92 I N -1.267 119.213 120.570 -0.150 0.000 3.685 92 I HA 0.131 4.301 4.170 0.000 0.000 0.258 92 I C 0.530 176.592 176.117 -0.092 0.000 1.135 92 I CA -0.325 60.889 61.300 -0.143 0.000 1.436 92 I CB 0.188 38.010 38.000 -0.296 0.000 1.670 92 I HN -0.132 nan 8.210 nan 0.000 0.424 93 K N 1.382 121.717 120.400 -0.107 0.000 2.238 93 K HA 0.304 4.624 4.320 0.000 0.000 0.239 93 K C 0.395 177.066 176.600 0.117 0.000 0.987 93 K CA -0.450 55.850 56.287 0.022 0.000 0.857 93 K CB 2.679 35.208 32.500 0.048 0.000 1.154 93 K HN -0.223 nan 8.250 nan 0.000 0.439 94 K N 0.334 120.805 120.400 0.119 0.000 2.062 94 K HA 0.005 4.325 4.320 0.000 0.000 0.205 94 K C -0.196 176.486 176.600 0.137 0.000 1.051 94 K CA 1.420 57.772 56.287 0.108 0.000 0.941 94 K CB -0.139 32.396 32.500 0.058 0.000 0.719 94 K HN 0.706 nan 8.250 nan 0.000 0.440 95 C N -2.300 117.022 119.300 0.035 0.000 3.303 95 C HA 0.498 4.958 4.460 0.000 0.000 0.340 95 C C -2.895 171.837 174.990 -0.430 0.000 1.274 95 C CA -2.342 56.405 59.018 -0.452 0.000 1.234 95 C CB 1.340 28.919 27.740 -0.268 0.000 1.532 95 C HN 0.174 nan 8.230 nan 0.000 0.483 96 P HA 0.231 nan 4.420 nan 0.000 0.266 96 P C -0.634 176.726 177.300 0.099 0.000 1.195 96 P CA 1.083 64.031 63.100 -0.254 0.000 0.768 96 P CB 0.560 31.971 31.700 -0.481 0.000 0.838 97 E N 1.983 122.401 120.200 0.363 0.000 2.263 97 E HA 0.489 4.839 4.350 0.000 0.000 0.264 97 E C -0.217 176.781 176.600 0.663 0.000 0.923 97 E CA -1.027 55.693 56.400 0.533 0.000 0.802 97 E CB 1.954 31.931 29.700 0.461 0.000 1.228 97 E HN 0.326 nan 8.360 nan 0.000 0.417 98 R N 1.209 121.826 120.500 0.194 0.000 2.265 98 R HA 0.168 4.508 4.340 0.000 0.000 0.319 98 R C 0.349 176.598 176.300 -0.085 0.000 1.006 98 R CA -0.298 55.630 56.100 -0.288 0.000 0.880 98 R CB 0.528 30.410 30.300 -0.697 0.000 1.077 98 R HN 0.566 nan 8.270 nan 0.000 0.454 99 F N 3.065 122.897 119.950 -0.196 0.000 2.069 99 F HA -0.263 4.264 4.527 0.000 0.000 0.298 99 F C 1.710 177.244 175.800 -0.444 0.000 1.113 99 F CA 1.878 59.644 58.000 -0.390 0.000 1.214 99 F CB 0.024 38.856 39.000 -0.279 0.000 0.978 99 F HN 0.571 nan 8.300 nan 0.000 0.474 100 Q N 0.352 119.762 119.800 -0.650 0.000 2.082 100 Q HA -0.219 4.122 4.340 0.000 0.000 0.211 100 Q C 0.200 175.977 176.000 -0.371 0.000 1.002 100 Q CA 2.036 57.404 55.803 -0.725 0.000 0.868 100 Q CB -0.684 27.903 28.738 -0.251 0.000 0.931 100 Q HN 0.478 nan 8.270 nan 0.000 0.414 101 D N 0.197 120.433 120.400 -0.274 0.000 2.500 101 D HA 0.178 4.819 4.640 0.000 0.000 0.219 101 D C -0.608 175.588 176.300 -0.172 0.000 1.137 101 D CA 0.138 54.044 54.000 -0.158 0.000 0.946 101 D CB 0.824 41.566 40.800 -0.095 0.000 1.022 101 D HN -0.069 nan 8.370 nan 0.000 0.518 102 T N 0.917 115.344 114.554 -0.212 0.000 3.933 102 T HA 0.019 4.369 4.350 0.000 0.000 0.357 102 T C 0.607 175.225 174.700 -0.136 0.000 1.077 102 T CA -0.611 61.390 62.100 -0.166 0.000 1.082 102 T CB 0.945 69.618 68.868 -0.326 0.000 1.158 102 T HN -0.089 nan 8.240 nan 0.000 0.472 103 K N 1.827 122.180 120.400 -0.078 0.000 2.362 103 K HA 0.076 4.396 4.320 0.000 0.000 0.200 103 K C 0.726 177.240 176.600 -0.142 0.000 1.046 103 K CA 0.447 56.678 56.287 -0.093 0.000 0.952 103 K CB 0.181 32.638 32.500 -0.071 0.000 0.753 103 K HN 0.634 nan 8.250 nan 0.000 0.466 104 E N 2.175 122.306 120.200 -0.116 0.000 2.442 104 E HA -0.094 4.256 4.350 0.000 0.000 0.262 104 E C 0.383 176.736 176.600 -0.411 0.000 1.004 104 E CA 0.524 56.791 56.400 -0.223 0.000 0.928 104 E CB 0.391 30.061 29.700 -0.050 0.000 0.937 104 E HN 0.288 nan 8.360 nan 0.000 0.446 105 Q N 1.663 121.049 119.800 -0.689 0.000 2.372 105 Q HA 0.639 4.980 4.340 0.000 0.000 0.273 105 Q C -1.133 174.429 176.000 -0.731 0.000 1.078 105 Q CA -0.725 54.627 55.803 -0.751 0.000 0.806 105 Q CB 1.202 29.225 28.738 -1.192 0.000 1.332 105 Q HN 0.269 nan 8.270 nan 0.000 0.435 106 F N 0.191 120.319 119.950 0.296 0.000 2.661 106 F HA 0.462 4.989 4.527 0.000 0.000 0.347 106 F C 0.657 176.657 175.800 0.333 0.000 1.086 106 F CA -0.876 57.294 58.000 0.283 0.000 1.016 106 F CB 1.297 40.448 39.000 0.252 0.000 1.368 106 F HN 0.527 nan 8.300 nan 0.000 0.505 107 D N 0.017 120.676 120.400 0.432 0.000 2.422 107 D HA 0.229 4.869 4.640 0.000 0.000 0.218 107 D C -0.162 176.322 176.300 0.306 0.000 1.047 107 D CA 1.015 55.209 54.000 0.322 0.000 0.885 107 D CB 1.214 42.164 40.800 0.250 0.000 1.035 107 D HN 0.096 nan 8.370 nan 0.000 0.502 108 I N 1.782 122.504 120.570 0.254 0.000 2.512 108 I HA 0.173 4.343 4.170 0.000 0.000 0.287 108 I C -1.125 175.025 176.117 0.054 0.000 1.069 108 I CA -0.478 60.909 61.300 0.144 0.000 1.056 108 I CB 2.701 40.728 38.000 0.045 0.000 1.229 108 I HN -0.206 nan 8.210 nan 0.000 0.429 109 I N 7.525 128.102 120.570 0.011 0.000 2.464 109 I HA 0.299 4.469 4.170 0.000 0.000 0.277 109 I C -0.268 175.785 176.117 -0.106 0.000 1.040 109 I CA -0.650 60.582 61.300 -0.114 0.000 1.153 109 I CB 1.194 39.109 38.000 -0.141 0.000 1.274 109 I HN 0.083 nan 8.210 nan 0.000 0.469 110 V N 6.129 125.965 119.914 -0.130 0.000 2.372 110 V HA 0.211 4.331 4.120 0.000 0.000 0.261 110 V C 1.011 177.049 176.094 -0.093 0.000 1.055 110 V CA -0.265 61.974 62.300 -0.102 0.000 0.930 110 V CB 0.824 32.569 31.823 -0.130 0.000 1.031 110 V HN 0.830 nan 8.190 nan 0.000 0.479 111 T N 1.875 116.403 114.554 -0.044 0.000 2.874 111 T HA 0.426 4.777 4.350 0.000 0.000 0.281 111 T C 0.777 175.468 174.700 -0.015 0.000 0.994 111 T CA -0.101 61.982 62.100 -0.028 0.000 1.015 111 T CB 1.770 70.665 68.868 0.045 0.000 1.028 111 T HN 0.636 nan 8.240 nan 0.000 0.523 112 V N -2.603 117.308 119.914 -0.005 0.000 3.319 112 V HA 0.519 4.639 4.120 0.000 0.000 0.317 112 V C 0.026 176.124 176.094 0.008 0.000 1.411 112 V CA -0.116 62.182 62.300 -0.004 0.000 1.112 112 V CB -1.129 30.694 31.823 0.000 0.000 1.031 112 V HN 1.070 nan 8.190 nan 0.000 0.448 113 E N -0.327 119.887 120.200 0.022 0.000 2.380 113 E HA 0.236 4.586 4.350 0.000 0.000 0.281 113 E C 0.259 176.889 176.600 0.050 0.000 0.999 113 E CA -0.276 56.141 56.400 0.027 0.000 0.800 113 E CB 1.968 31.691 29.700 0.038 0.000 1.228 113 E HN 0.132 nan 8.360 nan 0.000 0.436 114 E N 2.491 122.712 120.200 0.036 0.000 2.051 114 E HA -0.236 4.115 4.350 0.000 0.000 0.192 114 E C 1.818 178.492 176.600 0.124 0.000 0.991 114 E CA 1.370 57.810 56.400 0.065 0.000 0.799 114 E CB 0.127 29.843 29.700 0.025 0.000 0.748 114 E HN 0.507 nan 8.360 nan 0.000 0.449 115 R N 0.068 120.616 120.500 0.080 0.000 2.140 115 R HA -0.199 4.142 4.340 0.000 0.000 0.250 115 R C 2.205 178.550 176.300 0.074 0.000 1.150 115 R CA 1.937 58.081 56.100 0.072 0.000 0.966 115 R CB -0.398 29.936 30.300 0.057 0.000 0.869 115 R HN 0.112 nan 8.270 nan 0.000 0.445 116 V N -0.330 119.629 119.914 0.075 0.000 2.379 116 V HA -0.204 3.916 4.120 0.000 0.000 0.245 116 V C 1.833 177.948 176.094 0.035 0.000 1.044 116 V CA 1.725 64.054 62.300 0.048 0.000 1.036 116 V CB -0.718 31.127 31.823 0.036 0.000 0.664 116 V HN 0.425 nan 8.190 nan 0.000 0.453 117 Y N 1.759 122.033 120.300 -0.043 0.000 2.181 117 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 117 Y C 2.276 178.153 175.900 -0.037 0.000 1.179 117 Y CA 2.090 60.158 58.100 -0.053 0.000 1.179 117 Y CB -0.340 38.097 38.460 -0.037 0.000 0.973 117 Y HN 0.373 nan 8.280 nan 0.000 0.519 118 D N -0.245 120.148 120.400 -0.012 0.000 2.149 118 D HA -0.133 4.507 4.640 0.000 0.000 0.201 118 D C 2.129 178.376 176.300 -0.089 0.000 0.972 118 D CA 1.201 55.155 54.000 -0.076 0.000 0.835 118 D CB -0.235 40.583 40.800 0.030 0.000 0.966 118 D HN 0.363 nan 8.370 nan 0.000 0.476 119 L N 0.515 121.714 121.223 -0.041 0.000 2.072 119 L HA -0.109 4.231 4.340 0.000 0.000 0.205 119 L C 2.517 179.390 176.870 0.005 0.000 1.079 119 L CA 0.754 55.592 54.840 -0.003 0.000 0.752 119 L CB -0.378 41.694 42.059 0.022 0.000 0.906 119 L HN -0.107 nan 8.230 nan 0.000 0.436 120 V N -1.291 118.570 119.914 -0.088 0.000 2.490 120 V HA -0.156 3.964 4.120 0.000 0.000 0.250 120 V C 1.360 177.432 176.094 -0.037 0.000 1.061 120 V CA 0.503 62.736 62.300 -0.112 0.000 1.064 120 V CB -0.384 31.205 31.823 -0.391 0.000 0.670 120 V HN 0.063 nan 8.190 nan 0.000 0.461 129 S N 1.624 117.346 115.700 0.036 0.000 2.718 129 S HA 0.550 5.020 4.470 0.000 0.000 0.300 129 S C 1.337 175.924 174.600 -0.021 0.000 1.117 129 S CA 0.039 58.246 58.200 0.011 0.000 1.002 129 S CB 1.207 64.424 63.200 0.030 0.000 1.092 129 S HN 0.526 nan 8.310 nan 0.000 0.542 130 V N 0.501 120.397 119.914 -0.031 0.000 2.667 130 V HA 0.040 4.161 4.120 0.000 0.000 0.252 130 V C 1.562 177.623 176.094 -0.056 0.000 1.065 130 V CA 1.840 64.110 62.300 -0.049 0.000 1.083 130 V CB -1.406 30.393 31.823 -0.040 0.000 0.692 130 V HN 0.781 nan 8.190 nan 0.000 0.468 131 D N 1.225 121.603 120.400 -0.035 0.000 2.230 131 D HA -0.288 4.352 4.640 0.000 0.000 0.189 131 D C 1.570 177.843 176.300 -0.047 0.000 1.006 131 D CA 2.583 56.566 54.000 -0.028 0.000 0.853 131 D CB -0.477 40.322 40.800 -0.001 0.000 0.959 131 D HN 0.696 nan 8.370 nan 0.000 0.449 132 N N -0.911 117.747 118.700 -0.069 0.000 2.747 132 N HA -0.220 4.520 4.740 0.000 0.000 0.249 132 N C -0.957 174.498 175.510 -0.092 0.000 1.107 132 N CA 0.804 53.739 53.050 -0.191 0.000 0.707 132 N CB -0.725 37.601 38.487 -0.269 0.000 1.054 132 N HN 0.437 nan 8.380 nan 0.000 0.555 133 R N -0.132 120.395 120.500 0.044 0.000 2.393 133 R HA 0.615 4.955 4.340 0.000 0.000 0.310 133 R C -2.519 173.900 176.300 0.198 0.000 0.968 133 R CA -1.561 54.599 56.100 0.099 0.000 0.867 133 R CB 1.278 31.629 30.300 0.086 0.000 1.124 133 R HN 0.014 nan 8.270 nan 0.000 0.450 134 P HA -0.039 nan 4.420 nan 0.000 0.268 134 P C -0.824 176.507 177.300 0.051 0.000 1.208 134 P CA -0.275 62.894 63.100 0.116 0.000 0.777 134 P CB 1.217 32.949 31.700 0.055 0.000 0.875 135 V N 3.232 123.075 119.914 -0.118 0.000 2.711 135 V HA 0.312 4.432 4.120 0.000 0.000 0.304 135 V C -1.411 174.561 176.094 -0.203 0.000 1.097 135 V CA -0.614 61.649 62.300 -0.062 0.000 0.906 135 V CB 1.509 33.284 31.823 -0.080 0.000 1.015 135 V HN 0.575 nan 8.190 nan 0.000 0.427 136 H N 4.709 123.843 119.070 0.107 0.000 2.517 136 H HA 0.586 5.142 4.556 0.000 0.000 0.317 136 H C -0.193 175.206 175.328 0.119 0.000 1.080 136 H CA -0.512 55.632 56.048 0.159 0.000 1.301 136 H CB 1.751 31.646 29.762 0.221 0.000 1.425 136 H HN 0.506 nan 8.280 nan 0.000 0.471 137 V N 5.900 125.942 119.914 0.213 0.000 2.353 137 V HA 0.144 4.264 4.120 0.000 0.000 0.264 137 V C 0.038 176.318 176.094 0.309 0.000 1.049 137 V CA -0.379 62.017 62.300 0.160 0.000 0.896 137 V CB -0.162 31.675 31.823 0.023 0.000 1.025 137 V HN 0.575 nan 8.190 nan 0.000 0.475 138 L N 4.489 125.822 121.223 0.184 0.000 2.307 138 L HA 0.542 4.882 4.340 0.000 0.000 0.284 138 L C -0.022 176.874 176.870 0.043 0.000 1.023 138 L CA -0.440 54.463 54.840 0.106 0.000 0.810 138 L CB 1.715 43.754 42.059 -0.033 0.000 1.231 138 L HN 0.612 nan 8.230 nan 0.000 0.423 139 N N 2.050 120.708 118.700 -0.070 0.000 2.430 139 N HA 0.540 5.280 4.740 0.000 0.000 0.292 139 N C -1.430 174.009 175.510 -0.119 0.000 1.051 139 N CA -0.413 52.554 53.050 -0.137 0.000 0.917 139 N CB 1.790 40.004 38.487 -0.454 0.000 1.164 139 N HN 0.276 nan 8.380 nan 0.000 0.484 140 V N 3.072 122.940 119.914 -0.078 0.000 2.445 140 V HA 0.214 4.334 4.120 0.000 0.000 0.283 140 V C -0.821 175.253 176.094 -0.034 0.000 1.014 140 V CA -0.970 61.300 62.300 -0.050 0.000 0.852 140 V CB 1.082 32.872 31.823 -0.055 0.000 1.021 140 V HN 0.751 nan 8.190 nan 0.000 0.435 141 D N 2.761 123.141 120.400 -0.033 0.000 2.472 141 D HA 0.253 4.893 4.640 0.000 0.000 0.237 141 D C -0.062 176.234 176.300 -0.007 0.000 1.141 141 D CA 0.728 54.716 54.000 -0.020 0.000 0.875 141 D CB 2.229 43.017 40.800 -0.022 0.000 1.192 141 D HN 0.437 nan 8.370 nan 0.000 0.450 142 V N 2.117 122.030 119.914 -0.002 0.000 2.789 142 V HA 0.156 4.276 4.120 0.000 0.000 0.300 142 V C -0.597 175.502 176.094 0.009 0.000 1.184 142 V CA -0.781 61.521 62.300 0.003 0.000 0.930 142 V CB 1.793 33.616 31.823 -0.001 0.000 1.041 142 V HN 0.294 nan 8.190 nan 0.000 0.430 143 V N 4.904 124.824 119.914 0.009 0.000 2.901 143 V HA 0.077 4.197 4.120 0.000 0.000 0.307 143 V C 1.530 177.636 176.094 0.021 0.000 1.084 143 V CA 1.009 63.317 62.300 0.014 0.000 1.184 143 V CB 0.957 32.787 31.823 0.011 0.000 0.941 143 V HN 1.117 nan 8.190 nan 0.000 0.493 144 D N 2.671 123.088 120.400 0.028 0.000 2.310 144 D HA -0.098 4.542 4.640 0.000 0.000 0.212 144 D C 1.008 177.329 176.300 0.034 0.000 0.965 144 D CA 0.365 54.387 54.000 0.036 0.000 0.879 144 D CB -0.251 40.577 40.800 0.046 0.000 0.921 144 D HN 0.744 nan 8.370 nan 0.000 0.510 145 N N -0.629 118.088 118.700 0.028 0.000 2.345 145 N HA -0.035 4.705 4.740 0.000 0.000 0.243 145 N C 0.756 176.279 175.510 0.021 0.000 1.246 145 N CA 0.832 53.896 53.050 0.023 0.000 0.863 145 N CB 0.880 39.377 38.487 0.016 0.000 1.096 145 N HN -0.007 nan 8.380 nan 0.000 0.446 146 A N 2.393 125.223 122.820 0.017 0.000 2.067 146 A HA -0.078 4.242 4.320 0.000 0.000 0.217 146 A C 1.919 179.512 177.584 0.016 0.000 1.156 146 A CA 1.190 53.236 52.037 0.015 0.000 0.683 146 A CB -0.696 18.307 19.000 0.005 0.000 0.808 146 A HN 0.919 nan 8.150 nan 0.000 0.455 147 E N -0.086 120.121 120.200 0.011 0.000 2.076 147 E HA -0.189 4.161 4.350 0.000 0.000 0.190 147 E C 1.178 177.792 176.600 0.023 0.000 0.979 147 E CA 1.273 57.681 56.400 0.014 0.000 0.807 147 E CB -0.096 29.605 29.700 0.003 0.000 0.761 147 E HN 0.572 nan 8.360 nan 0.000 0.454 148 D N -0.060 120.350 120.400 0.017 0.000 2.234 148 D HA 0.008 4.648 4.640 0.000 0.000 0.205 148 D C 1.766 178.079 176.300 0.022 0.000 0.962 148 D CA 0.986 54.995 54.000 0.016 0.000 0.855 148 D CB 0.070 40.876 40.800 0.009 0.000 0.951 148 D HN 0.310 nan 8.370 nan 0.000 0.500 149 A N 0.965 123.799 122.820 0.024 0.000 1.870 149 A HA -0.177 4.143 4.320 0.000 0.000 0.219 149 A C 1.287 178.880 177.584 0.016 0.000 1.224 149 A CA 1.393 53.444 52.037 0.023 0.000 0.650 149 A CB -1.354 17.665 19.000 0.031 0.000 0.836 149 A HN 0.396 nan 8.150 nan 0.000 0.454 153 A N 0.933 123.653 122.820 -0.166 0.000 1.873 153 A HA 0.062 4.382 4.320 0.000 0.000 0.218 153 A C 2.058 179.381 177.584 -0.434 0.000 1.193 153 A CA 2.130 53.953 52.037 -0.358 0.000 0.629 153 A CB -0.792 17.823 19.000 -0.641 0.000 0.826 153 A HN 0.426 nan 8.150 nan 0.000 0.447 154 F N -0.116 119.504 119.950 -0.551 0.000 2.091 154 F HA -0.232 4.295 4.527 0.000 0.000 0.299 154 F C 2.510 178.231 175.800 -0.131 0.000 1.103 154 F CA 2.003 59.786 58.000 -0.361 0.000 1.228 154 F CB -0.581 38.273 39.000 -0.243 0.000 0.984 154 F HN 0.055 nan 8.300 nan 0.000 0.477 155 V N 0.156 120.150 119.914 0.134 0.000 2.307 155 V HA -0.287 3.833 4.120 0.000 0.000 0.245 155 V C 2.310 178.474 176.094 0.116 0.000 1.045 155 V CA 1.742 64.151 62.300 0.182 0.000 1.024 155 V CB -0.616 31.303 31.823 0.160 0.000 0.651 155 V HN 0.285 nan 8.190 nan 0.000 0.449 156 I N 0.466 121.025 120.570 -0.019 0.000 2.248 156 I HA -0.276 3.894 4.170 0.000 0.000 0.248 156 I C 2.401 178.422 176.117 -0.160 0.000 1.107 156 I CA 2.006 63.237 61.300 -0.115 0.000 1.373 156 I CB -0.583 37.343 38.000 -0.124 0.000 1.055 156 I HN 0.376 nan 8.210 nan 0.000 0.418 157 T N -1.042 113.441 114.554 -0.117 0.000 2.978 157 T HA -0.062 4.289 4.350 0.000 0.000 0.262 157 T C 0.760 175.450 174.700 -0.017 0.000 1.063 157 T CA 0.313 62.354 62.100 -0.098 0.000 1.140 157 T CB -0.273 68.592 68.868 -0.006 0.000 0.886 157 T HN 0.307 nan 8.240 nan 0.000 0.470 165 K N 1.303 121.760 120.400 0.094 0.000 2.083 165 K HA 0.512 4.832 4.320 0.000 0.000 0.246 165 K C -0.397 176.229 176.600 0.043 0.000 1.160 165 K CA 0.797 57.122 56.287 0.065 0.000 1.060 165 K CB 0.127 32.664 32.500 0.061 0.000 1.417 165 K HN 0.348 nan 8.250 nan 0.000 0.329 166 S N 1.922 117.645 115.700 0.038 0.000 2.536 166 S HA 0.009 4.479 4.470 0.000 0.000 0.246 166 S C 0.810 175.428 174.600 0.029 0.000 1.077 166 S CA -0.422 57.793 58.200 0.025 0.000 1.091 166 S CB 1.355 64.561 63.200 0.009 0.000 1.148 166 S HN 0.647 nan 8.310 nan 0.000 0.447 167 T N 1.459 116.030 114.554 0.028 0.000 2.714 167 T HA -0.181 4.169 4.350 0.000 0.000 0.268 167 T C 0.434 175.154 174.700 0.033 0.000 1.036 167 T CA 2.153 64.271 62.100 0.030 0.000 1.148 167 T CB -0.284 68.599 68.868 0.026 0.000 0.856 167 T HN 0.685 nan 8.240 nan 0.000 0.462 168 D N 0.774 121.192 120.400 0.031 0.000 2.363 168 D HA 0.106 4.746 4.640 0.000 0.000 0.258 168 D C 1.152 177.472 176.300 0.032 0.000 1.259 168 D CA -0.398 53.625 54.000 0.038 0.000 0.921 168 D CB 0.644 41.466 40.800 0.038 0.000 1.201 168 D HN 0.178 nan 8.370 nan 0.000 0.524 169 L N 3.299 124.542 121.223 0.034 0.000 1.944 169 L HA -0.206 4.134 4.340 0.000 0.000 0.218 169 L C 1.133 178.002 176.870 -0.002 0.000 1.075 169 L CA 2.171 57.012 54.840 0.003 0.000 0.767 169 L CB -0.753 41.314 42.059 0.013 0.000 0.890 169 L HN 0.341 nan 8.230 nan 0.000 0.434 170 D N 0.082 120.534 120.400 0.086 0.000 2.263 170 D HA -0.244 4.396 4.640 0.000 0.000 0.193 170 D C 1.909 178.277 176.300 0.113 0.000 1.013 170 D CA 1.654 55.753 54.000 0.165 0.000 0.892 170 D CB -0.020 40.903 40.800 0.205 0.000 0.909 170 D HN 0.461 nan 8.370 nan 0.000 0.449 171 N N 0.053 118.793 118.700 0.067 0.000 2.176 171 N HA -0.077 4.663 4.740 0.000 0.000 0.187 171 N C 1.178 176.704 175.510 0.027 0.000 1.043 171 N CA 1.419 54.502 53.050 0.055 0.000 0.851 171 N CB -0.296 38.219 38.487 0.046 0.000 1.018 171 N HN 0.375 nan 8.380 nan 0.000 0.436 172 D N 0.715 121.119 120.400 0.007 0.000 2.347 172 D HA -0.027 4.613 4.640 0.000 0.000 0.215 172 D C 1.806 178.078 176.300 -0.047 0.000 0.976 172 D CA 0.068 54.062 54.000 -0.010 0.000 0.884 172 D CB -0.381 40.417 40.800 -0.004 0.000 0.915 172 D HN 0.304 nan 8.370 nan 0.000 0.526 173 I N 0.306 120.821 120.570 -0.091 0.000 2.423 173 I HA -0.276 3.894 4.170 0.000 0.000 0.254 173 I C 1.337 177.340 176.117 -0.189 0.000 1.151 173 I CA 1.424 62.607 61.300 -0.195 0.000 1.421 173 I CB 0.003 37.772 38.000 -0.386 0.000 1.079 173 I HN -0.152 nan 8.210 nan 0.000 0.431 174 D N 0.473 120.820 120.400 -0.089 0.000 2.219 174 D HA -0.229 4.412 4.640 0.000 0.000 0.205 174 D C 2.030 178.316 176.300 -0.024 0.000 0.970 174 D CA 0.931 54.914 54.000 -0.029 0.000 0.851 174 D CB 0.139 40.976 40.800 0.061 0.000 0.943 174 D HN 0.356 nan 8.370 nan 0.000 0.488 175 E N -0.476 119.710 120.200 -0.023 0.000 2.216 175 E HA 0.072 4.422 4.350 0.000 0.000 0.192 175 E C 2.025 178.620 176.600 -0.009 0.000 0.973 175 E CA 0.292 56.687 56.400 -0.007 0.000 0.851 175 E CB -0.199 29.502 29.700 0.002 0.000 0.804 175 E HN 0.283 nan 8.360 nan 0.000 0.477 176 L N 0.323 121.528 121.223 -0.030 0.000 2.079 176 L HA -0.147 4.193 4.340 0.000 0.000 0.210 176 L C 2.300 179.179 176.870 0.014 0.000 1.081 176 L CA 1.056 55.888 54.840 -0.013 0.000 0.752 176 L CB -0.428 41.600 42.059 -0.052 0.000 0.896 176 L HN 0.196 nan 8.230 nan 0.000 0.433 177 I N -0.693 119.854 120.570 -0.039 0.000 2.315 177 I HA -0.265 3.905 4.170 0.000 0.000 0.248 177 I C 2.629 178.776 176.117 0.050 0.000 1.117 177 I CA 0.887 62.177 61.300 -0.017 0.000 1.404 177 I CB -0.201 37.737 38.000 -0.104 0.000 1.071 177 I HN 0.283 nan 8.210 nan 0.000 0.419 178 Q N 1.326 121.141 119.800 0.026 0.000 2.124 178 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 178 Q C 1.962 177.984 176.000 0.036 0.000 0.977 178 Q CA 1.665 57.485 55.803 0.029 0.000 0.850 178 Q CB -0.003 28.746 28.738 0.018 0.000 0.901 178 Q HN 0.466 nan 8.270 nan 0.000 0.429 179 E N -1.093 119.136 120.200 0.047 0.000 2.076 179 E HA -0.122 4.228 4.350 0.000 0.000 0.190 179 E C 1.668 178.298 176.600 0.049 0.000 0.979 179 E CA 0.688 57.112 56.400 0.040 0.000 0.807 179 E CB -0.209 29.516 29.700 0.042 0.000 0.761 179 E HN 0.371 nan 8.360 nan 0.000 0.454 180 F N 2.452 122.379 119.950 -0.038 0.000 2.171 180 F HA -0.133 4.394 4.527 0.000 0.000 0.300 180 F C 2.051 177.828 175.800 -0.038 0.000 1.090 180 F CA 1.348 59.324 58.000 -0.039 0.000 1.293 180 F CB 0.153 39.122 39.000 -0.052 0.000 1.013 180 F HN -0.059 nan 8.300 nan 0.000 0.486 181 E N -0.445 119.823 120.200 0.113 0.000 2.110 181 E HA -0.265 4.085 4.350 0.000 0.000 0.193 181 E C 1.907 178.478 176.600 -0.049 0.000 0.988 181 E CA 1.383 57.805 56.400 0.037 0.000 0.804 181 E CB -0.133 29.593 29.700 0.043 0.000 0.745 181 E HN 0.323 nan 8.360 nan 0.000 0.458 182 E N 0.724 120.891 120.200 -0.055 0.000 2.230 182 E HA -0.062 4.288 4.350 0.000 0.000 0.192 182 E C 1.842 178.375 176.600 -0.112 0.000 0.987 182 E CA 0.667 57.027 56.400 -0.067 0.000 0.841 182 E CB 0.114 29.790 29.700 -0.041 0.000 0.783 182 E HN 0.003 nan 8.360 nan 0.000 0.481 183 R N -0.432 119.964 120.500 -0.174 0.000 2.119 183 R HA 0.099 4.439 4.340 0.000 0.000 0.222 183 R C 1.343 177.475 176.300 -0.280 0.000 1.088 183 R CA 0.704 56.673 56.100 -0.218 0.000 0.984 183 R CB 0.237 30.383 30.300 -0.258 0.000 0.884 183 R HN -0.025 nan 8.270 nan 0.000 0.447 184 R N 0.201 120.473 120.500 -0.379 0.000 2.365 184 R HA 0.088 4.428 4.340 0.000 0.000 0.223 184 R C -0.098 176.095 176.300 -0.177 0.000 0.899 184 R CA -0.013 55.889 56.100 -0.330 0.000 1.059 184 R CB 0.507 30.505 30.300 -0.503 0.000 1.086 184 R HN -0.058 nan 8.270 nan 0.000 0.522 185 K N 0.951 121.267 120.400 -0.141 0.000 3.077 185 K HA -0.196 4.124 4.320 0.000 0.000 0.264 185 K C -0.296 176.269 176.600 -0.057 0.000 1.008 185 K CA 0.672 56.910 56.287 -0.082 0.000 0.740 185 K CB -1.269 31.188 32.500 -0.071 0.000 1.273 185 K HN 0.200 nan 8.250 nan 0.000 0.477 186 R N -0.725 119.747 120.500 -0.045 0.000 2.902 186 R HA 0.640 4.980 4.340 0.000 0.000 0.258 186 R C -0.541 175.764 176.300 0.009 0.000 1.071 186 R CA -1.098 54.998 56.100 -0.006 0.000 1.024 186 R CB 1.713 32.036 30.300 0.037 0.000 1.184 186 R HN -0.058 nan 8.270 nan 0.000 0.492 187 V N 3.227 123.142 119.914 0.001 0.000 2.275 187 V HA 0.263 4.384 4.120 0.000 0.000 0.272 187 V C -0.489 175.588 176.094 -0.028 0.000 1.028 187 V CA -0.581 61.711 62.300 -0.013 0.000 0.810 187 V CB 0.763 32.568 31.823 -0.030 0.000 1.043 187 V HN 0.485 nan 8.190 nan 0.000 0.453 188 I N 5.705 126.271 120.570 -0.007 0.000 2.269 188 I HA 0.239 4.409 4.170 0.000 0.000 0.293 188 I C 0.317 176.395 176.117 -0.066 0.000 1.106 188 I CA 0.119 61.397 61.300 -0.037 0.000 1.248 188 I CB 0.493 38.487 38.000 -0.011 0.000 1.444 188 I HN 0.395 nan 8.210 nan 0.000 0.497 189 L N 6.264 127.381 121.223 -0.177 0.000 2.455 189 L HA 0.179 4.519 4.340 0.000 0.000 0.272 189 L C -0.099 176.712 176.870 -0.097 0.000 1.174 189 L CA 0.076 54.767 54.840 -0.247 0.000 0.869 189 L CB 0.020 41.674 42.059 -0.675 0.000 1.130 189 L HN 0.565 nan 8.230 nan 0.000 0.474 190 H N 2.411 121.453 119.070 -0.046 0.000 2.782 190 H HA 0.559 5.115 4.556 0.000 0.000 0.347 190 H C -1.116 174.292 175.328 0.133 0.000 1.038 190 H CA -0.874 55.214 56.048 0.066 0.000 1.255 190 H CB 1.574 31.355 29.762 0.033 0.000 1.623 190 H HN 0.582 nan 8.280 nan 0.000 0.525 191 S N 3.177 118.819 115.700 -0.097 0.000 2.599 191 S HA 0.591 5.061 4.470 0.000 0.000 0.287 191 S C -0.693 173.704 174.600 -0.338 0.000 1.105 191 S CA -0.595 57.465 58.200 -0.234 0.000 0.899 191 S CB 1.435 64.620 63.200 -0.025 0.000 1.100 191 S HN 0.790 nan 8.310 nan 0.000 0.482 192 V N 0.612 120.322 119.914 -0.340 0.000 2.364 192 V HA 0.692 4.812 4.120 0.000 0.000 0.272 192 V C -0.846 175.021 176.094 -0.378 0.000 1.036 192 V CA -0.576 61.519 62.300 -0.342 0.000 0.880 192 V CB 0.119 31.741 31.823 -0.334 0.000 0.991 192 V HN 0.728 nan 8.190 nan 0.000 0.460 193 L N 4.810 125.820 121.223 -0.355 0.000 2.354 193 L HA 0.692 5.032 4.340 0.000 0.000 0.264 193 L C -0.481 176.216 176.870 -0.288 0.000 1.008 193 L CA -0.475 54.156 54.840 -0.348 0.000 0.819 193 L CB 1.996 43.912 42.059 -0.237 0.000 1.339 193 L HN 0.539 nan 8.230 nan 0.000 0.420 194 F N 0.647 120.511 119.950 -0.143 0.000 2.425 194 F HA 0.524 5.051 4.527 0.000 0.000 0.331 194 F C 0.288 176.036 175.800 -0.087 0.000 1.085 194 F CA -0.657 57.286 58.000 -0.094 0.000 1.028 194 F CB 1.050 40.027 39.000 -0.039 0.000 1.177 194 F HN 0.208 nan 8.300 nan 0.000 0.487 195 Y N 0.000 120.429 120.300 0.215 0.000 2.660 195 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 195 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 195 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758