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 1jkx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 N N 4.794 123.527 118.700 0.055 0.000 2.422 2 N HA 0.612 5.352 4.740 -0.000 0.000 0.266 2 N C -0.699 174.829 175.510 0.030 0.000 1.007 2 N CA -0.082 52.997 53.050 0.048 0.000 0.941 2 N CB 1.295 39.825 38.487 0.073 0.000 1.115 2 N HN 0.606 nan 8.380 nan 0.000 0.492 3 I N 1.578 122.143 120.570 -0.008 0.000 2.404 3 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 3 I C -0.305 175.764 176.117 -0.081 0.000 0.992 3 I CA -0.970 60.297 61.300 -0.055 0.000 1.149 3 I CB 1.726 39.677 38.000 -0.082 0.000 1.315 3 I HN -0.040 nan 8.210 nan 0.000 0.446 4 V N 7.004 126.853 119.914 -0.109 0.000 2.448 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 4 V C -0.159 175.855 176.094 -0.132 0.000 1.025 4 V CA -0.642 61.594 62.300 -0.106 0.000 0.859 4 V CB 2.145 33.896 31.823 -0.120 0.000 0.988 4 V HN 0.399 nan 8.190 nan 0.000 0.431 5 V N 6.149 126.014 119.914 -0.082 0.000 2.513 5 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 5 V C -0.571 175.502 176.094 -0.036 0.000 1.035 5 V CA -0.708 61.535 62.300 -0.094 0.000 0.889 5 V CB 1.775 33.540 31.823 -0.097 0.000 0.988 5 V HN 0.565 nan 8.190 nan 0.000 0.440 6 L N 5.969 127.131 121.223 -0.101 0.000 2.322 6 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 6 L C -0.236 176.675 176.870 0.069 0.000 1.014 6 L CA 0.074 54.832 54.840 -0.138 0.000 0.815 6 L CB 1.486 43.150 42.059 -0.659 0.000 1.247 6 L HN 0.700 nan 8.230 nan 0.000 0.421 7 I N -1.829 118.888 120.570 0.246 0.000 3.174 7 I HA 0.709 4.879 4.170 -0.000 0.000 0.313 7 I C -0.099 176.237 176.117 0.364 0.000 1.155 7 I CA -0.516 60.959 61.300 0.291 0.000 0.977 7 I CB 2.392 40.486 38.000 0.157 0.000 1.248 7 I HN 0.317 nan 8.210 nan 0.000 0.453 8 S N 0.299 116.130 115.700 0.219 0.000 2.648 8 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 8 S C 0.346 175.006 174.600 0.100 0.000 1.080 8 S CA 0.172 58.446 58.200 0.124 0.000 1.159 8 S CB 1.134 64.336 63.200 0.003 0.000 1.091 8 S HN 1.032 nan 8.310 nan 0.000 0.605 9 G N 1.596 110.465 108.800 0.115 0.000 3.310 9 G HA2 0.233 4.193 3.960 -0.000 0.000 0.174 9 G HA3 0.233 4.193 3.960 -0.000 0.000 0.174 9 G C 0.391 175.380 174.900 0.148 0.000 1.097 9 G CA 0.027 45.196 45.100 0.116 0.000 0.795 9 G HN 0.159 nan 8.290 nan 0.000 0.670 10 N N 0.545 119.343 118.700 0.163 0.000 2.061 10 N HA -0.089 4.651 4.740 -0.000 0.000 0.193 10 N C 1.588 177.232 175.510 0.223 0.000 1.030 10 N CA 2.408 55.598 53.050 0.234 0.000 0.856 10 N CB -0.329 38.263 38.487 0.175 0.000 1.023 10 N HN 1.416 nan 8.380 nan 0.000 0.424 11 G N -0.127 108.763 108.800 0.151 0.000 2.171 11 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.238 11 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.238 11 G C 0.902 175.848 174.900 0.076 0.000 1.039 11 G CA 1.011 46.170 45.100 0.098 0.000 0.759 11 G HN 0.639 nan 8.290 nan 0.000 0.501 12 S N -0.388 115.380 115.700 0.113 0.000 2.382 12 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 12 S C 1.936 176.469 174.600 -0.112 0.000 1.027 12 S CA 1.477 59.695 58.200 0.031 0.000 0.991 12 S CB -0.219 63.098 63.200 0.195 0.000 0.823 12 S HN 0.498 nan 8.310 nan 0.000 0.469 13 N N 1.518 120.276 118.700 0.097 0.000 2.188 13 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 13 N C 1.819 177.332 175.510 0.006 0.000 1.018 13 N CA 1.128 54.258 53.050 0.134 0.000 0.858 13 N CB -0.442 38.216 38.487 0.286 0.000 0.989 13 N HN 0.389 nan 8.380 nan 0.000 0.426 14 L N 1.388 122.609 121.223 -0.004 0.000 2.012 14 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 14 L C 2.500 179.315 176.870 -0.090 0.000 1.073 14 L CA 1.646 56.452 54.840 -0.056 0.000 0.748 14 L CB -0.265 41.770 42.059 -0.039 0.000 0.891 14 L HN 0.131 nan 8.230 nan 0.000 0.431 15 Q N 0.097 119.840 119.800 -0.095 0.000 2.096 15 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 15 Q C 2.064 177.985 176.000 -0.133 0.000 0.982 15 Q CA 2.363 58.099 55.803 -0.111 0.000 0.850 15 Q CB -0.368 28.308 28.738 -0.103 0.000 0.901 15 Q HN 0.571 nan 8.270 nan 0.000 0.422 16 A N -0.085 122.624 122.820 -0.185 0.000 1.933 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 16 A C 2.110 179.633 177.584 -0.101 0.000 1.175 16 A CA 1.533 53.476 52.037 -0.156 0.000 0.628 16 A CB -0.690 18.210 19.000 -0.167 0.000 0.814 16 A HN 0.487 nan 8.150 nan 0.000 0.444 17 I N -0.568 119.934 120.570 -0.113 0.000 2.286 17 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 17 I C 2.264 178.318 176.117 -0.105 0.000 1.104 17 I CA 1.049 62.272 61.300 -0.129 0.000 1.397 17 I CB -0.295 37.591 38.000 -0.189 0.000 1.072 17 I HN 0.283 nan 8.210 nan 0.000 0.417 18 I N 0.878 121.389 120.570 -0.099 0.000 2.163 18 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 18 I C 2.084 178.161 176.117 -0.067 0.000 1.085 18 I CA 1.450 62.700 61.300 -0.083 0.000 1.347 18 I CB -0.528 37.422 38.000 -0.083 0.000 1.044 18 I HN 0.262 nan 8.210 nan 0.000 0.408 19 D N 1.151 121.510 120.400 -0.067 0.000 2.117 19 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 19 D C 2.235 178.509 176.300 -0.044 0.000 0.987 19 D CA 1.611 55.580 54.000 -0.052 0.000 0.829 19 D CB -0.247 40.522 40.800 -0.052 0.000 0.961 19 D HN 0.374 nan 8.370 nan 0.000 0.460 20 A N 0.257 123.047 122.820 -0.051 0.000 1.969 20 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 20 A C 2.479 180.040 177.584 -0.038 0.000 1.169 20 A CA 1.032 53.043 52.037 -0.043 0.000 0.635 20 A CB -0.768 18.199 19.000 -0.055 0.000 0.810 20 A HN 0.332 nan 8.150 nan 0.000 0.445 21 C N -0.973 118.300 119.300 -0.045 0.000 2.457 21 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 21 C C 2.640 177.613 174.990 -0.027 0.000 1.309 21 C CA 1.186 60.182 59.018 -0.036 0.000 1.735 21 C CB -0.831 26.883 27.740 -0.044 0.000 1.992 21 C HN 0.724 nan 8.230 nan 0.000 0.493 22 K N 0.943 121.325 120.400 -0.030 0.000 2.097 22 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 22 K C 1.817 178.407 176.600 -0.016 0.000 1.049 22 K CA 1.951 58.224 56.287 -0.023 0.000 0.933 22 K CB -0.186 32.298 32.500 -0.026 0.000 0.717 22 K HN 0.652 nan 8.250 nan 0.000 0.442 23 T N -2.132 112.412 114.554 -0.016 0.000 3.129 23 T HA 0.021 4.371 4.350 -0.000 0.000 0.251 23 T C 0.569 175.266 174.700 -0.006 0.000 1.117 23 T CA 0.598 62.692 62.100 -0.010 0.000 1.034 23 T CB -0.213 68.650 68.868 -0.009 0.000 0.968 23 T HN 0.428 nan 8.240 nan 0.000 0.526 24 N N 0.653 119.348 118.700 -0.008 0.000 2.800 24 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 24 N C 0.737 176.247 175.510 0.001 0.000 1.078 24 N CA 1.221 54.269 53.050 -0.003 0.000 0.804 24 N CB -1.458 37.030 38.487 0.002 0.000 1.135 24 N HN 0.645 nan 8.380 nan 0.000 0.565 25 K N 0.024 120.422 120.400 -0.005 0.000 2.057 25 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 25 K C 0.270 176.869 176.600 -0.002 0.000 1.049 25 K CA 1.010 57.295 56.287 -0.003 0.000 0.931 25 K CB 0.046 32.538 32.500 -0.013 0.000 0.714 25 K HN 0.457 nan 8.250 nan 0.000 0.440 26 I N 2.671 123.234 120.570 -0.012 0.000 2.312 26 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 26 I C -0.319 175.799 176.117 0.001 0.000 1.008 26 I CA -0.463 60.832 61.300 -0.008 0.000 1.226 26 I CB 1.615 39.597 38.000 -0.030 0.000 1.371 26 I HN -0.043 nan 8.210 nan 0.000 0.468 27 K N 5.926 126.336 120.400 0.016 0.000 2.480 27 K HA 0.384 4.704 4.320 -0.000 0.000 0.241 27 K C 0.304 176.913 176.600 0.016 0.000 1.261 27 K CA -0.286 56.010 56.287 0.015 0.000 1.193 27 K CB 0.172 32.684 32.500 0.020 0.000 1.598 27 K HN 0.860 nan 8.250 nan 0.000 0.278 28 G N -0.217 108.588 108.800 0.007 0.000 2.554 28 G HA2 0.398 4.358 3.960 -0.000 0.000 0.306 28 G HA3 0.398 4.358 3.960 -0.000 0.000 0.306 28 G C -1.326 173.570 174.900 -0.006 0.000 1.320 28 G CA -0.483 44.621 45.100 0.008 0.000 0.800 28 G HN 0.092 nan 8.290 nan 0.000 0.481 29 T N -0.370 114.179 114.554 -0.008 0.000 2.933 29 T HA 0.487 4.837 4.350 -0.000 0.000 0.305 29 T C -0.756 173.922 174.700 -0.036 0.000 1.092 29 T CA -0.411 61.676 62.100 -0.022 0.000 1.008 29 T CB 1.999 70.861 68.868 -0.010 0.000 1.102 29 T HN 0.559 nan 8.240 nan 0.000 0.469 30 V N 4.385 124.265 119.914 -0.058 0.000 2.405 30 V HA 0.175 4.295 4.120 -0.000 0.000 0.264 30 V C 1.378 177.420 176.094 -0.086 0.000 1.048 30 V CA -0.194 62.057 62.300 -0.081 0.000 0.966 30 V CB 0.480 32.245 31.823 -0.097 0.000 1.015 30 V HN 0.714 nan 8.190 nan 0.000 0.477 31 R N 3.241 123.685 120.500 -0.094 0.000 2.161 31 R HA 0.377 4.717 4.340 -0.000 0.000 0.213 31 R C 0.535 176.632 176.300 -0.339 0.000 1.055 31 R CA 0.879 56.908 56.100 -0.117 0.000 0.996 31 R CB 0.146 30.443 30.300 -0.005 0.000 0.901 31 R HN 0.738 nan 8.270 nan 0.000 0.456 32 A N -0.280 122.323 122.820 -0.360 0.000 2.608 32 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 32 A C -1.414 176.083 177.584 -0.144 0.000 1.066 32 A CA -0.576 51.201 52.037 -0.433 0.000 0.676 32 A CB 1.725 20.137 19.000 -0.981 0.000 1.277 32 A HN -0.103 nan 8.150 nan 0.000 0.413 33 V N 1.165 120.998 119.914 -0.135 0.000 2.588 33 V HA 0.678 4.798 4.120 -0.000 0.000 0.304 33 V C -1.306 174.771 176.094 -0.027 0.000 1.042 33 V CA -0.303 61.984 62.300 -0.021 0.000 0.877 33 V CB 1.354 33.128 31.823 -0.081 0.000 0.996 33 V HN 0.707 nan 8.190 nan 0.000 0.425 34 F N 2.194 122.131 119.950 -0.021 0.000 2.508 34 F HA 0.771 5.298 4.527 0.000 0.000 0.325 34 F C 0.403 176.258 175.800 0.092 0.000 1.090 34 F CA -0.352 57.678 58.000 0.049 0.000 0.945 34 F CB 2.289 41.295 39.000 0.010 0.000 1.156 34 F HN 0.445 nan 8.300 nan 0.000 0.463 35 S N 1.300 117.188 115.700 0.313 0.000 2.546 35 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 35 S C -0.066 174.764 174.600 0.384 0.000 1.121 35 S CA -0.828 57.569 58.200 0.329 0.000 0.887 35 S CB 1.016 64.328 63.200 0.187 0.000 1.094 35 S HN 0.721 nan 8.310 nan 0.000 0.474 36 N N 2.330 121.270 118.700 0.399 0.000 2.236 36 N HA 0.138 4.878 4.740 -0.000 0.000 0.196 36 N C -0.739 174.889 175.510 0.196 0.000 1.114 36 N CA -0.170 53.085 53.050 0.341 0.000 0.859 36 N CB 0.175 38.779 38.487 0.195 0.000 0.982 36 N HN 0.276 nan 8.380 nan 0.000 0.493 37 K N 0.473 120.969 120.400 0.161 0.000 2.507 37 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 37 K C -0.069 176.593 176.600 0.103 0.000 0.943 37 K CA -0.490 55.863 56.287 0.110 0.000 0.808 37 K CB 2.077 34.624 32.500 0.078 0.000 1.142 37 K HN -0.011 nan 8.250 nan 0.000 0.426 38 A N 1.960 124.833 122.820 0.089 0.000 2.067 38 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 38 A C 1.039 178.660 177.584 0.061 0.000 1.158 38 A CA 1.778 53.857 52.037 0.069 0.000 0.661 38 A CB -0.259 18.777 19.000 0.060 0.000 0.801 38 A HN 0.709 nan 8.150 nan 0.000 0.452 39 D N -0.204 120.236 120.400 0.068 0.000 2.325 39 D HA 0.348 4.988 4.640 -0.000 0.000 0.225 39 D C 0.470 176.828 176.300 0.097 0.000 1.096 39 D CA 0.356 54.400 54.000 0.073 0.000 0.844 39 D CB -0.554 40.284 40.800 0.063 0.000 0.925 39 D HN 0.294 nan 8.370 nan 0.000 0.513 40 A N 0.252 123.128 122.820 0.094 0.000 2.454 40 A HA 0.234 4.554 4.320 -0.000 0.000 0.260 40 A C 0.514 178.178 177.584 0.134 0.000 1.106 40 A CA -0.549 51.556 52.037 0.115 0.000 0.780 40 A CB -0.304 18.757 19.000 0.100 0.000 1.044 40 A HN 0.227 nan 8.150 nan 0.000 0.498 41 F N 3.168 123.133 119.950 0.025 0.000 2.365 41 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 41 F C 1.962 177.768 175.800 0.011 0.000 1.090 41 F CA 1.561 59.570 58.000 0.014 0.000 1.408 41 F CB -0.348 38.660 39.000 0.013 0.000 1.060 41 F HN 0.576 nan 8.300 nan 0.000 0.534 42 G N 0.783 109.564 108.800 -0.032 0.000 2.450 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 42 G C 1.806 176.592 174.900 -0.190 0.000 1.130 42 G CA 1.090 46.121 45.100 -0.115 0.000 0.760 42 G HN 0.456 nan 8.290 nan 0.000 0.557 43 L N 0.117 121.255 121.223 -0.142 0.000 2.093 43 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 43 L C 2.931 179.672 176.870 -0.215 0.000 1.085 43 L CA 1.153 55.910 54.840 -0.140 0.000 0.755 43 L CB -0.324 41.690 42.059 -0.074 0.000 0.904 43 L HN 0.299 nan 8.230 nan 0.000 0.435 44 E N 0.018 120.020 120.200 -0.329 0.000 2.106 44 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 44 E C 2.267 178.610 176.600 -0.429 0.000 0.984 44 E CA 0.733 56.912 56.400 -0.369 0.000 0.806 44 E CB -0.095 29.341 29.700 -0.440 0.000 0.750 44 E HN 0.485 nan 8.360 nan 0.000 0.458 45 R N 0.899 121.042 120.500 -0.596 0.000 2.083 45 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 45 R C 2.450 178.611 176.300 -0.233 0.000 1.137 45 R CA 1.443 57.302 56.100 -0.401 0.000 0.951 45 R CB -0.409 29.685 30.300 -0.343 0.000 0.851 45 R HN 0.122 nan 8.270 nan 0.000 0.434 46 A N 1.256 123.950 122.820 -0.210 0.000 1.877 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 46 A C 2.120 179.618 177.584 -0.143 0.000 1.186 46 A CA 1.278 53.220 52.037 -0.159 0.000 0.620 46 A CB -0.391 18.517 19.000 -0.154 0.000 0.822 46 A HN 0.230 nan 8.150 nan 0.000 0.443 47 R N -0.541 119.868 120.500 -0.151 0.000 2.083 47 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 47 R C 2.404 178.645 176.300 -0.100 0.000 1.137 47 R CA 1.741 57.768 56.100 -0.120 0.000 0.951 47 R CB -0.425 29.807 30.300 -0.114 0.000 0.851 47 R HN 0.671 nan 8.270 nan 0.000 0.434 48 Q N -0.212 119.522 119.800 -0.110 0.000 2.291 48 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 48 Q C 1.621 177.578 176.000 -0.070 0.000 0.976 48 Q CA 1.339 57.094 55.803 -0.081 0.000 0.875 48 Q CB 0.094 28.782 28.738 -0.084 0.000 0.927 48 Q HN 0.361 nan 8.270 nan 0.000 0.450 49 A N -0.403 122.367 122.820 -0.084 0.000 2.308 49 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 49 A C 1.322 178.868 177.584 -0.064 0.000 1.216 49 A CA 0.553 52.548 52.037 -0.071 0.000 0.864 49 A CB 0.020 18.972 19.000 -0.081 0.000 0.902 49 A HN 0.384 nan 8.150 nan 0.000 0.499 50 G N -0.478 108.283 108.800 -0.066 0.000 2.147 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 50 G C -0.022 174.839 174.900 -0.064 0.000 1.005 50 G CA 0.405 45.471 45.100 -0.057 0.000 0.713 50 G HN 0.479 nan 8.290 nan 0.000 0.515 51 I N 1.043 121.560 120.570 -0.088 0.000 2.359 51 I HA 0.594 4.764 4.170 -0.000 0.000 0.294 51 I C 1.045 177.078 176.117 -0.139 0.000 0.987 51 I CA -0.640 60.596 61.300 -0.107 0.000 1.225 51 I CB 1.721 39.649 38.000 -0.121 0.000 1.366 51 I HN 0.288 nan 8.210 nan 0.000 0.466 52 A N 4.504 127.236 122.820 -0.147 0.000 2.498 52 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 52 A C 0.322 177.718 177.584 -0.314 0.000 1.068 52 A CA 0.108 52.030 52.037 -0.192 0.000 0.766 52 A CB -0.079 18.880 19.000 -0.069 0.000 1.003 52 A HN 0.776 nan 8.150 nan 0.000 0.497 53 T N 0.021 114.321 114.554 -0.423 0.000 2.907 53 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 53 T C -0.775 173.464 174.700 -0.767 0.000 1.043 53 T CA -0.724 61.102 62.100 -0.457 0.000 1.003 53 T CB 1.367 70.070 68.868 -0.274 0.000 1.084 53 T HN 0.669 nan 8.240 nan 0.000 0.483 54 H N 0.449 119.223 119.070 -0.493 0.000 2.865 54 H HA 0.510 5.066 4.556 0.000 0.000 0.362 54 H C -0.919 174.278 175.328 -0.218 0.000 1.114 54 H CA -0.605 55.170 56.048 -0.454 0.000 1.208 54 H CB 2.507 31.704 29.762 -0.941 0.000 1.727 54 H HN 0.733 nan 8.280 nan 0.000 0.534 55 T N 3.753 118.345 114.554 0.063 0.000 2.841 55 T HA 0.379 4.729 4.350 -0.000 0.000 0.285 55 T C -0.309 174.511 174.700 0.201 0.000 0.991 55 T CA -0.649 61.534 62.100 0.138 0.000 0.966 55 T CB 1.044 69.968 68.868 0.094 0.000 0.962 55 T HN 0.150 nan 8.240 nan 0.000 0.438 56 L N 4.720 126.103 121.223 0.266 0.000 2.316 56 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 56 L C -0.463 176.658 176.870 0.418 0.000 1.006 56 L CA -0.581 54.414 54.840 0.260 0.000 0.836 56 L CB 1.170 43.168 42.059 -0.102 0.000 1.221 56 L HN 0.519 nan 8.230 nan 0.000 0.418 57 I N 2.449 123.268 120.570 0.416 0.000 2.365 57 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 57 I C 1.490 177.949 176.117 0.569 0.000 1.004 57 I CA -0.195 61.342 61.300 0.394 0.000 1.311 57 I CB 1.268 39.401 38.000 0.220 0.000 1.401 57 I HN 0.729 nan 8.210 nan 0.000 0.491 58 A N 5.074 128.180 122.820 0.477 0.000 1.917 58 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 58 A C 2.194 179.992 177.584 0.357 0.000 1.182 58 A CA 2.317 54.606 52.037 0.421 0.000 0.633 58 A CB -0.729 18.344 19.000 0.121 0.000 0.819 58 A HN 0.840 nan 8.150 nan 0.000 0.448 59 S N -0.241 115.589 115.700 0.216 0.000 2.469 59 S HA 0.151 4.621 4.470 -0.000 0.000 0.238 59 S C 1.716 176.369 174.600 0.088 0.000 0.998 59 S CA 1.084 59.363 58.200 0.131 0.000 0.957 59 S CB -0.454 62.795 63.200 0.082 0.000 0.764 59 S HN 0.925 nan 8.310 nan 0.000 0.514 60 A N -0.052 122.818 122.820 0.083 0.000 2.208 60 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 60 A C 0.270 177.565 177.584 -0.481 0.000 1.161 60 A CA -0.001 51.915 52.037 -0.202 0.000 0.782 60 A CB -0.320 18.502 19.000 -0.297 0.000 0.816 60 A HN 0.509 nan 8.150 nan 0.000 0.477 61 F N -1.841 118.182 119.950 0.121 0.000 2.561 61 F HA 0.377 4.904 4.527 -0.000 0.000 0.321 61 F C 0.712 176.572 175.800 0.100 0.000 1.065 61 F CA -0.974 57.098 58.000 0.121 0.000 0.934 61 F CB 1.423 40.543 39.000 0.200 0.000 1.215 61 F HN -0.048 nan 8.300 nan 0.000 0.471 62 D N 0.460 121.009 120.400 0.249 0.000 2.340 62 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 62 D C -0.457 175.930 176.300 0.146 0.000 1.081 62 D CA 0.542 54.635 54.000 0.154 0.000 0.842 62 D CB 0.491 41.349 40.800 0.097 0.000 0.934 62 D HN 0.493 nan 8.370 nan 0.000 0.511 63 S N -1.854 113.960 115.700 0.189 0.000 2.578 63 S HA 0.324 4.794 4.470 -0.000 0.000 0.272 63 S C 0.581 175.261 174.600 0.133 0.000 1.145 63 S CA -0.876 57.402 58.200 0.129 0.000 0.835 63 S CB 1.624 64.885 63.200 0.102 0.000 1.104 63 S HN -0.075 nan 8.310 nan 0.000 0.458 64 R N 0.563 121.106 120.500 0.072 0.000 2.115 64 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 64 R C 1.299 177.641 176.300 0.069 0.000 1.111 64 R CA 1.787 57.909 56.100 0.037 0.000 0.976 64 R CB -0.393 29.903 30.300 -0.007 0.000 0.870 64 R HN 0.695 nan 8.270 nan 0.000 0.445 65 E N 1.050 121.293 120.200 0.072 0.000 2.051 65 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 65 E C 1.994 178.640 176.600 0.077 0.000 0.991 65 E CA 1.503 57.946 56.400 0.072 0.000 0.799 65 E CB -0.321 29.416 29.700 0.061 0.000 0.748 65 E HN 0.337 nan 8.360 nan 0.000 0.449 66 A N 0.113 122.996 122.820 0.105 0.000 1.933 66 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 66 A C 2.156 179.732 177.584 -0.013 0.000 1.175 66 A CA 1.594 53.712 52.037 0.136 0.000 0.628 66 A CB -0.870 18.288 19.000 0.264 0.000 0.814 66 A HN 0.392 nan 8.150 nan 0.000 0.444 67 Y N 1.035 121.152 120.300 -0.305 0.000 2.114 67 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 67 Y C 1.840 177.472 175.900 -0.447 0.000 1.143 67 Y CA 2.176 59.769 58.100 -0.844 0.000 1.135 67 Y CB -0.310 37.848 38.460 -0.503 0.000 0.980 67 Y HN 0.347 nan 8.280 nan 0.000 0.499 68 D N -0.424 120.056 120.400 0.133 0.000 2.178 68 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 68 D C 2.261 178.615 176.300 0.091 0.000 0.974 68 D CA 1.107 55.220 54.000 0.188 0.000 0.841 68 D CB -0.318 40.621 40.800 0.231 0.000 0.953 68 D HN 0.349 nan 8.370 nan 0.000 0.478 69 R N 0.658 121.170 120.500 0.019 0.000 2.081 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 69 R C 1.934 178.235 176.300 0.002 0.000 1.131 69 R CA 1.419 57.519 56.100 -0.001 0.000 0.960 69 R CB 0.017 30.322 30.300 0.009 0.000 0.856 69 R HN -0.053 nan 8.270 nan 0.000 0.436 70 E N 0.265 120.442 120.200 -0.038 0.000 2.107 70 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 70 E C 1.755 178.371 176.600 0.026 0.000 0.982 70 E CA 0.803 57.219 56.400 0.028 0.000 0.809 70 E CB -0.227 29.508 29.700 0.059 0.000 0.756 70 E HN 0.307 nan 8.360 nan 0.000 0.459 71 L N 0.360 121.536 121.223 -0.079 0.000 2.046 71 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 71 L C 2.046 178.929 176.870 0.021 0.000 1.077 71 L CA 1.631 56.459 54.840 -0.020 0.000 0.747 71 L CB -0.401 41.692 42.059 0.057 0.000 0.896 71 L HN 0.253 nan 8.230 nan 0.000 0.432 72 I N -1.306 119.302 120.570 0.064 0.000 2.252 72 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 72 I C 2.496 178.593 176.117 -0.033 0.000 1.102 72 I CA 1.355 62.629 61.300 -0.043 0.000 1.385 72 I CB -0.462 37.356 38.000 -0.302 0.000 1.064 72 I HN 0.422 nan 8.210 nan 0.000 0.414 73 H N 1.309 120.335 119.070 -0.074 0.000 2.319 73 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 73 H C 2.110 177.432 175.328 -0.010 0.000 1.092 73 H CA 1.822 57.846 56.048 -0.041 0.000 1.302 73 H CB 0.147 29.897 29.762 -0.020 0.000 1.373 73 H HN 0.163 nan 8.280 nan 0.000 0.497 74 E N 0.254 120.426 120.200 -0.047 0.000 2.072 74 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 74 E C 2.668 179.314 176.600 0.076 0.000 0.982 74 E CA 0.926 57.308 56.400 -0.030 0.000 0.803 74 E CB -0.179 29.639 29.700 0.197 0.000 0.755 74 E HN 0.574 nan 8.360 nan 0.000 0.453 75 I N 1.663 122.180 120.570 -0.090 0.000 2.179 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 75 I C 1.690 177.861 176.117 0.090 0.000 1.088 75 I CA 1.256 62.476 61.300 -0.134 0.000 1.357 75 I CB -0.244 37.532 38.000 -0.372 0.000 1.051 75 I HN -0.055 nan 8.210 nan 0.000 0.409 76 D N 0.430 120.858 120.400 0.046 0.000 2.311 76 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 76 D C 2.168 178.447 176.300 -0.034 0.000 0.972 76 D CA 0.976 55.012 54.000 0.059 0.000 0.887 76 D CB -0.122 40.712 40.800 0.057 0.000 0.915 76 D HN 0.342 nan 8.370 nan 0.000 0.497 77 M N -0.886 118.621 119.600 -0.154 0.000 2.460 77 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 77 M C 0.805 176.884 176.300 -0.368 0.000 1.071 77 M CA 0.924 56.036 55.300 -0.313 0.000 1.096 77 M CB -0.062 32.252 32.600 -0.476 0.000 1.408 77 M HN 0.096 nan 8.290 nan 0.000 0.463 78 Y N 0.075 120.389 120.300 0.024 0.000 2.457 78 Y HA 0.421 4.970 4.550 -0.000 0.000 0.263 78 Y C 1.191 177.110 175.900 0.031 0.000 1.164 78 Y CA -0.068 58.057 58.100 0.042 0.000 1.274 78 Y CB -0.312 38.196 38.460 0.078 0.000 1.097 78 Y HN 0.249 nan 8.280 nan 0.000 0.523 79 A N 1.367 124.256 122.820 0.114 0.000 2.312 79 A HA -0.195 4.125 4.320 -0.000 0.000 0.286 79 A C -2.390 175.258 177.584 0.107 0.000 1.425 79 A CA -0.052 52.039 52.037 0.090 0.000 0.748 79 A CB -1.643 17.390 19.000 0.056 0.000 1.126 79 A HN 0.259 nan 8.150 nan 0.000 0.368 80 P HA 0.228 nan 4.420 nan 0.000 0.271 80 P C 0.030 177.384 177.300 0.090 0.000 1.216 80 P CA -0.042 63.103 63.100 0.075 0.000 0.776 80 P CB 0.860 32.561 31.700 0.001 0.000 0.881 81 D N 0.486 120.946 120.400 0.099 0.000 2.355 81 D HA 0.084 4.724 4.640 -0.000 0.000 0.206 81 D C 0.169 176.617 176.300 0.246 0.000 1.010 81 D CA 0.731 54.833 54.000 0.169 0.000 0.875 81 D CB 0.884 41.786 40.800 0.170 0.000 0.966 81 D HN 0.118 nan 8.370 nan 0.000 0.512 82 V N 0.909 120.878 119.914 0.092 0.000 2.891 82 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 82 V C -1.551 174.433 176.094 -0.183 0.000 1.171 82 V CA -0.663 61.587 62.300 -0.083 0.000 0.943 82 V CB 2.430 34.110 31.823 -0.238 0.000 1.037 82 V HN -0.272 nan 8.190 nan 0.000 0.427 83 V N 6.839 126.595 119.914 -0.263 0.000 2.370 83 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 83 V C -0.274 175.672 176.094 -0.247 0.000 1.023 83 V CA -0.474 61.636 62.300 -0.317 0.000 0.857 83 V CB 1.760 33.262 31.823 -0.535 0.000 0.985 83 V HN 0.660 nan 8.190 nan 0.000 0.443 84 V N 6.704 126.479 119.914 -0.232 0.000 2.357 84 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 84 V C -0.067 175.954 176.094 -0.122 0.000 1.018 84 V CA -0.524 61.651 62.300 -0.209 0.000 0.841 84 V CB 1.600 33.213 31.823 -0.350 0.000 0.991 84 V HN 0.632 nan 8.190 nan 0.000 0.437 85 L N 4.679 125.892 121.223 -0.018 0.000 2.278 85 L HA 0.684 5.024 4.340 -0.000 0.000 0.287 85 L C 0.479 177.459 176.870 0.184 0.000 1.072 85 L CA -0.146 54.721 54.840 0.044 0.000 0.819 85 L CB 1.095 43.195 42.059 0.068 0.000 1.176 85 L HN 0.740 nan 8.230 nan 0.000 0.435 86 A N 2.759 125.683 122.820 0.174 0.000 2.893 86 A HA 0.601 4.921 4.320 -0.000 0.000 0.333 86 A C 0.736 178.439 177.584 0.198 0.000 1.152 86 A CA 0.141 52.319 52.037 0.234 0.000 0.782 86 A CB 0.614 19.714 19.000 0.167 0.000 1.108 86 A HN 0.973 nan 8.150 nan 0.000 0.469 87 G N 0.249 109.164 108.800 0.191 0.000 2.132 87 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 87 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 87 G C -0.076 174.936 174.900 0.188 0.000 0.989 87 G CA 0.185 45.382 45.100 0.161 0.000 0.676 87 G HN 1.228 nan 8.290 nan 0.000 0.522 88 F N 1.976 121.954 119.950 0.046 0.000 2.471 88 F HA 0.615 5.142 4.527 -0.000 0.000 0.365 88 F C 1.016 176.822 175.800 0.009 0.000 1.095 88 F CA -1.047 56.968 58.000 0.024 0.000 1.174 88 F CB 0.501 39.502 39.000 0.002 0.000 1.105 88 F HN 0.035 nan 8.300 nan 0.000 0.535 89 M N 7.346 126.729 119.600 -0.361 0.000 3.007 89 M HA 0.243 4.723 4.480 -0.000 0.000 0.288 89 M C -0.299 175.736 176.300 -0.440 0.000 1.246 89 M CA 0.253 55.380 55.300 -0.289 0.000 1.040 89 M CB -0.746 31.762 32.600 -0.154 0.000 1.254 89 M HN 0.518 nan 8.290 nan 0.000 0.517 90 R N 0.748 120.824 120.500 -0.708 0.000 2.538 90 R HA 0.548 4.888 4.340 -0.000 0.000 0.292 90 R C -0.844 175.284 176.300 -0.287 0.000 1.008 90 R CA -0.513 55.241 56.100 -0.577 0.000 0.896 90 R CB 1.875 31.666 30.300 -0.847 0.000 1.187 90 R HN 0.274 nan 8.270 nan 0.000 0.440 91 I N 5.682 126.149 120.570 -0.172 0.000 2.741 91 I HA -0.036 4.134 4.170 -0.000 0.000 0.288 91 I C 0.134 176.213 176.117 -0.064 0.000 1.192 91 I CA 0.371 61.626 61.300 -0.076 0.000 1.426 91 I CB 0.359 38.321 38.000 -0.064 0.000 1.367 91 I HN 0.441 nan 8.210 nan 0.000 0.563 92 L N 6.685 127.891 121.223 -0.028 0.000 2.292 92 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 92 L C 0.783 177.667 176.870 0.023 0.000 1.065 92 L CA -0.359 54.427 54.840 -0.090 0.000 0.806 92 L CB 1.372 43.287 42.059 -0.240 0.000 1.175 92 L HN 0.730 nan 8.230 nan 0.000 0.431 93 S N 2.596 118.330 115.700 0.056 0.000 2.596 93 S HA 0.208 4.678 4.470 -0.000 0.000 0.260 93 S C -1.865 172.825 174.600 0.151 0.000 1.336 93 S CA -0.945 57.311 58.200 0.094 0.000 0.993 93 S CB 0.666 63.922 63.200 0.093 0.000 0.923 93 S HN 0.428 nan 8.310 nan 0.000 0.567 94 P HA -0.011 nan 4.420 nan 0.000 0.218 94 P C 1.553 178.929 177.300 0.127 0.000 1.148 94 P CA 1.759 64.927 63.100 0.112 0.000 0.822 94 P CB -0.251 31.493 31.700 0.074 0.000 0.784 95 A N -1.261 121.632 122.820 0.122 0.000 1.902 95 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 95 A C 2.092 179.756 177.584 0.133 0.000 1.181 95 A CA 1.339 53.435 52.037 0.099 0.000 0.623 95 A CB -1.762 17.282 19.000 0.074 0.000 0.818 95 A HN 0.146 nan 8.150 nan 0.000 0.443 96 F N 0.638 120.622 119.950 0.057 0.000 2.113 96 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 96 F C 2.268 178.168 175.800 0.168 0.000 1.103 96 F CA 1.848 59.912 58.000 0.107 0.000 1.248 96 F CB -0.308 38.771 39.000 0.132 0.000 0.999 96 F HN 0.021 nan 8.300 nan 0.000 0.475 97 V N -0.605 119.579 119.914 0.450 0.000 2.332 97 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 97 V C 2.653 178.847 176.094 0.166 0.000 1.055 97 V CA 2.055 64.553 62.300 0.332 0.000 1.038 97 V CB -1.141 30.829 31.823 0.246 0.000 0.651 97 V HN 0.516 nan 8.190 nan 0.000 0.450 98 S N -0.826 114.937 115.700 0.105 0.000 2.368 98 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 98 S C 2.071 176.640 174.600 -0.053 0.000 1.029 98 S CA 1.902 60.122 58.200 0.033 0.000 0.988 98 S CB -0.443 62.776 63.200 0.032 0.000 0.838 98 S HN 0.798 nan 8.310 nan 0.000 0.462 99 H N -0.652 118.271 119.070 -0.245 0.000 2.421 99 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 99 H C 0.268 175.209 175.328 -0.644 0.000 1.087 99 H CA 1.952 57.692 56.048 -0.512 0.000 1.330 99 H CB -0.089 29.198 29.762 -0.792 0.000 1.388 99 H HN 0.534 nan 8.280 nan 0.000 0.526 100 Y N -0.269 119.936 120.300 -0.158 0.000 2.751 100 Y HA 0.476 5.026 4.550 0.000 0.000 0.289 100 Y C 0.487 176.360 175.900 -0.045 0.000 1.110 100 Y CA -0.211 57.798 58.100 -0.152 0.000 1.251 100 Y CB -0.408 37.936 38.460 -0.193 0.000 1.178 100 Y HN 0.220 nan 8.280 nan 0.000 0.540 101 A N 0.288 123.130 122.820 0.036 0.000 2.524 101 A HA 0.417 4.737 4.320 -0.000 0.000 0.250 101 A C 1.617 179.232 177.584 0.053 0.000 1.078 101 A CA 1.006 53.074 52.037 0.052 0.000 0.761 101 A CB -0.615 18.387 19.000 0.004 0.000 1.012 101 A HN 1.093 nan 8.150 nan 0.000 0.500 102 G N 2.114 110.949 108.800 0.058 0.000 2.179 102 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 102 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 102 G C 0.570 175.625 174.900 0.259 0.000 0.977 102 G CA 0.748 45.852 45.100 0.008 0.000 0.641 102 G HN 1.692 nan 8.290 nan 0.000 0.533 103 R N -1.351 119.295 120.500 0.243 0.000 2.582 103 R HA 0.622 4.962 4.340 -0.000 0.000 0.453 103 R C -0.261 176.038 176.300 -0.002 0.000 0.969 103 R CA -0.574 55.615 56.100 0.147 0.000 1.113 103 R CB 0.252 30.693 30.300 0.235 0.000 1.507 103 R HN 0.466 nan 8.270 nan 0.000 0.587 104 L N 1.808 123.094 121.223 0.105 0.000 2.319 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 104 L C -1.306 175.564 176.870 0.000 0.000 1.005 104 L CA -0.934 53.934 54.840 0.047 0.000 0.828 104 L CB 1.581 43.746 42.059 0.178 0.000 1.227 104 L HN 0.173 nan 8.230 nan 0.000 0.415 105 L N 4.307 125.454 121.223 -0.127 0.000 2.333 105 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 105 L C -0.595 176.221 176.870 -0.090 0.000 1.010 105 L CA -0.734 54.001 54.840 -0.175 0.000 0.818 105 L CB 2.091 44.033 42.059 -0.196 0.000 1.306 105 L HN 0.693 nan 8.230 nan 0.000 0.430 106 N N 1.435 119.989 118.700 -0.242 0.000 2.329 106 N HA 0.569 5.309 4.740 -0.000 0.000 0.282 106 N C -1.796 173.500 175.510 -0.357 0.000 1.198 106 N CA -0.567 52.351 53.050 -0.219 0.000 0.790 106 N CB 2.362 40.668 38.487 -0.301 0.000 1.579 106 N HN 0.613 nan 8.380 nan 0.000 0.475 107 I N 1.498 121.913 120.570 -0.259 0.000 2.436 107 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 107 I C -1.371 174.728 176.117 -0.031 0.000 1.010 107 I CA -0.742 60.355 61.300 -0.338 0.000 1.098 107 I CB 0.936 38.521 38.000 -0.691 0.000 1.266 107 I HN 0.757 nan 8.210 nan 0.000 0.434 108 H N 8.512 127.552 119.070 -0.050 0.000 2.505 108 H HA 0.488 5.044 4.556 0.000 0.000 0.338 108 H C -2.328 172.974 175.328 -0.042 0.000 1.057 108 H CA -2.182 53.869 56.048 0.004 0.000 1.202 108 H CB 1.929 31.738 29.762 0.078 0.000 1.466 108 H HN 0.257 nan 8.280 nan 0.000 0.499 109 P HA 0.036 nan 4.420 nan 0.000 0.249 109 P C -1.039 176.013 177.300 -0.413 0.000 1.686 109 P CA 0.239 63.103 63.100 -0.395 0.000 0.873 109 P CB -0.391 31.095 31.700 -0.357 0.000 1.828 110 S N -0.452 115.092 115.700 -0.260 0.000 2.588 110 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 110 S C -0.770 173.860 174.600 0.049 0.000 1.157 110 S CA -0.936 57.269 58.200 0.008 0.000 0.824 110 S CB 0.796 64.122 63.200 0.211 0.000 1.126 110 S HN -0.016 nan 8.310 nan 0.000 0.464 111 L N 2.534 123.803 121.223 0.076 0.000 2.387 111 L HA 0.329 4.669 4.340 -0.000 0.000 0.267 111 L C -0.072 176.803 176.870 0.009 0.000 1.197 111 L CA -0.495 54.360 54.840 0.025 0.000 1.070 111 L CB -0.400 41.670 42.059 0.018 0.000 1.349 111 L HN 0.566 nan 8.230 nan 0.000 0.422 112 L N 4.425 125.671 121.223 0.037 0.000 2.536 112 L HA -0.029 4.311 4.340 -0.000 0.000 0.294 112 L C -0.733 176.107 176.870 -0.050 0.000 1.257 112 L CA -0.789 54.043 54.840 -0.014 0.000 0.850 112 L CB 0.241 42.276 42.059 -0.039 0.000 1.105 112 L HN 0.365 nan 8.230 nan 0.000 0.517 113 P HA -0.040 nan 4.420 nan 0.000 0.242 113 P C -0.121 177.105 177.300 -0.124 0.000 1.197 113 P CA 0.606 63.648 63.100 -0.096 0.000 0.765 113 P CB 0.199 31.847 31.700 -0.087 0.000 0.936 114 K N 0.475 120.766 120.400 -0.181 0.000 2.382 114 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 114 K C -0.179 176.266 176.600 -0.258 0.000 1.009 114 K CA -0.245 55.801 56.287 -0.402 0.000 0.970 114 K CB -0.178 31.930 32.500 -0.653 0.000 0.934 114 K HN -0.012 nan 8.250 nan 0.000 0.479 115 Y N -0.341 119.989 120.300 0.051 0.000 2.980 115 Y HA -0.160 4.390 4.550 0.000 0.000 0.199 115 Y C -1.576 174.427 175.900 0.172 0.000 1.319 115 Y CA -0.332 57.814 58.100 0.077 0.000 0.877 115 Y CB -2.031 36.468 38.460 0.065 0.000 1.259 115 Y HN 0.663 nan 8.280 nan 0.000 0.437 116 P HA 0.012 nan 4.420 nan 0.000 0.237 116 P C 1.275 178.565 177.300 -0.017 0.000 1.178 116 P CA 1.573 64.640 63.100 -0.055 0.000 0.766 116 P CB 0.441 32.065 31.700 -0.126 0.000 0.876 117 G N 0.250 109.121 108.800 0.118 0.000 3.182 117 G HA2 0.482 4.442 3.960 -0.000 0.000 0.167 117 G HA3 0.482 4.442 3.960 -0.000 0.000 0.167 117 G C -0.111 174.831 174.900 0.070 0.000 1.537 117 G CA -0.490 44.650 45.100 0.068 0.000 1.046 117 G HN 0.044 nan 8.290 nan 0.000 0.580 118 L N -1.370 119.788 121.223 -0.109 0.000 2.416 118 L HA 0.396 4.736 4.340 -0.000 0.000 0.263 118 L C 0.199 176.870 176.870 -0.332 0.000 1.065 118 L CA -1.030 53.616 54.840 -0.324 0.000 0.798 118 L CB 0.778 42.440 42.059 -0.662 0.000 1.267 118 L HN 0.586 nan 8.230 nan 0.000 0.467 119 H N -0.823 118.220 119.070 -0.045 0.000 2.655 119 H HA -0.170 4.386 4.556 0.000 0.000 0.313 119 H C 1.481 176.714 175.328 -0.158 0.000 1.141 119 H CA 0.763 56.767 56.048 -0.075 0.000 1.138 119 H CB -2.031 27.694 29.762 -0.061 0.000 1.446 119 H HN 0.913 nan 8.280 nan 0.000 0.415 120 T N -3.308 111.152 114.554 -0.157 0.000 2.746 120 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 120 T C 1.726 176.215 174.700 -0.352 0.000 1.039 120 T CA 1.662 63.614 62.100 -0.247 0.000 1.142 120 T CB -0.090 68.629 68.868 -0.249 0.000 0.866 120 T HN 0.631 nan 8.240 nan 0.000 0.444 121 H N 1.183 120.196 119.070 -0.095 0.000 2.353 121 H HA 0.068 4.624 4.556 0.000 0.000 0.300 121 H C 2.619 177.795 175.328 -0.253 0.000 1.090 121 H CA 1.709 57.647 56.048 -0.184 0.000 1.327 121 H CB -0.354 29.394 29.762 -0.024 0.000 1.383 121 H HN 0.407 nan 8.280 nan 0.000 0.508 122 R N 1.103 121.571 120.500 -0.053 0.000 2.081 122 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 122 R C 2.199 178.375 176.300 -0.207 0.000 1.131 122 R CA 1.273 57.313 56.100 -0.100 0.000 0.960 122 R CB 0.109 30.371 30.300 -0.064 0.000 0.856 122 R HN 0.422 nan 8.270 nan 0.000 0.436 123 Q N -0.277 119.321 119.800 -0.336 0.000 2.050 123 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 123 Q C 2.190 177.820 176.000 -0.616 0.000 0.980 123 Q CA 1.580 57.063 55.803 -0.534 0.000 0.840 123 Q CB -0.160 28.040 28.738 -0.897 0.000 0.898 123 Q HN 0.418 nan 8.270 nan 0.000 0.424 124 A N 0.843 123.243 122.820 -0.699 0.000 1.908 124 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 124 A C 2.025 179.479 177.584 -0.216 0.000 1.181 124 A CA 1.265 53.062 52.037 -0.399 0.000 0.627 124 A CB -0.543 18.098 19.000 -0.599 0.000 0.818 124 A HN 0.260 nan 8.150 nan 0.000 0.445 125 L N -0.192 120.902 121.223 -0.215 0.000 2.044 125 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 125 L C 2.414 179.228 176.870 -0.092 0.000 1.075 125 L CA 1.831 56.599 54.840 -0.121 0.000 0.747 125 L CB -0.866 41.133 42.059 -0.099 0.000 0.903 125 L HN 0.372 nan 8.230 nan 0.000 0.435 126 E N -0.129 120.003 120.200 -0.114 0.000 2.097 126 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 126 E C 1.719 178.289 176.600 -0.050 0.000 1.000 126 E CA 1.258 57.610 56.400 -0.081 0.000 0.804 126 E CB -0.416 29.227 29.700 -0.095 0.000 0.740 126 E HN 0.549 nan 8.360 nan 0.000 0.454 127 N N -0.307 118.365 118.700 -0.047 0.000 2.467 127 N HA -0.015 4.725 4.740 -0.000 0.000 0.184 127 N C 0.942 176.459 175.510 0.011 0.000 1.106 127 N CA 0.974 54.029 53.050 0.008 0.000 0.892 127 N CB 0.605 39.140 38.487 0.080 0.000 0.969 127 N HN 0.276 nan 8.380 nan 0.000 0.454 128 G N 1.452 110.246 108.800 -0.010 0.000 2.182 128 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 128 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 128 G C -0.800 174.099 174.900 -0.002 0.000 1.042 128 G CA -0.188 44.907 45.100 -0.008 0.000 0.775 128 G HN 0.222 nan 8.290 nan 0.000 0.501 129 D N -0.267 120.138 120.400 0.008 0.000 2.443 129 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 129 D C 1.381 177.669 176.300 -0.019 0.000 1.136 129 D CA 0.379 54.391 54.000 0.021 0.000 0.879 129 D CB 0.841 41.686 40.800 0.074 0.000 1.195 129 D HN 0.560 nan 8.370 nan 0.000 0.443 130 E N 1.250 121.431 120.200 -0.032 0.000 2.385 130 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 130 E C -0.396 176.142 176.600 -0.103 0.000 1.013 130 E CA 0.267 56.613 56.400 -0.089 0.000 0.866 130 E CB 0.344 29.997 29.700 -0.077 0.000 0.832 130 E HN 0.642 nan 8.360 nan 0.000 0.500 131 E N -0.816 119.368 120.200 -0.026 0.000 2.367 131 E HA 0.454 4.804 4.350 -0.000 0.000 0.273 131 E C -0.992 175.683 176.600 0.126 0.000 0.903 131 E CA -0.977 55.428 56.400 0.010 0.000 0.764 131 E CB 1.536 31.234 29.700 -0.003 0.000 1.252 131 E HN 0.090 nan 8.360 nan 0.000 0.446 132 H N 0.022 119.095 119.070 0.004 0.000 2.947 132 H HA 0.837 5.393 4.556 -0.000 0.000 0.290 132 H C -0.638 174.708 175.328 0.031 0.000 1.430 132 H CA 0.352 56.428 56.048 0.046 0.000 1.189 132 H CB 1.945 31.745 29.762 0.064 0.000 1.875 132 H HN 0.895 nan 8.280 nan 0.000 0.568 133 G N -0.667 107.775 108.800 -0.596 0.000 2.360 133 G HA2 0.406 4.366 3.960 -0.000 0.000 0.276 133 G HA3 0.406 4.366 3.960 -0.000 0.000 0.276 133 G C -1.333 173.325 174.900 -0.403 0.000 1.256 133 G CA 0.016 44.888 45.100 -0.379 0.000 0.890 133 G HN 0.716 nan 8.290 nan 0.000 0.486 134 T N -0.969 113.464 114.554 -0.202 0.000 2.900 134 T HA 0.714 5.064 4.350 -0.000 0.000 0.303 134 T C -1.205 173.448 174.700 -0.079 0.000 1.142 134 T CA 0.034 62.042 62.100 -0.153 0.000 1.007 134 T CB 1.634 70.414 68.868 -0.147 0.000 1.156 134 T HN 1.081 nan 8.240 nan 0.000 0.490 135 S N 1.925 117.605 115.700 -0.033 0.000 2.594 135 S HA 0.604 5.074 4.470 -0.000 0.000 0.296 135 S C -0.812 173.790 174.600 0.003 0.000 1.124 135 S CA -0.657 57.554 58.200 0.018 0.000 1.011 135 S CB 1.647 64.898 63.200 0.085 0.000 1.016 135 S HN 0.671 nan 8.310 nan 0.000 0.485 136 V N 4.454 124.332 119.914 -0.059 0.000 2.439 136 V HA 0.581 4.701 4.120 -0.000 0.000 0.282 136 V C -0.224 175.871 176.094 0.002 0.000 1.039 136 V CA -0.392 61.806 62.300 -0.170 0.000 0.913 136 V CB 0.725 32.400 31.823 -0.247 0.000 0.983 136 V HN 1.074 nan 8.190 nan 0.000 0.460 137 H N 2.346 121.362 119.070 -0.090 0.000 3.016 137 H HA 0.653 5.209 4.556 -0.000 0.000 0.362 137 H C -1.422 173.896 175.328 -0.018 0.000 1.233 137 H CA -1.042 54.996 56.048 -0.016 0.000 1.124 137 H CB 0.931 30.717 29.762 0.039 0.000 1.850 137 H HN 0.316 nan 8.280 nan 0.000 0.549 138 F N 1.403 121.458 119.950 0.176 0.000 2.429 138 F HA 0.331 4.858 4.527 0.000 0.000 0.348 138 F C 0.135 176.064 175.800 0.215 0.000 1.109 138 F CA -0.267 57.801 58.000 0.113 0.000 1.232 138 F CB 1.139 40.225 39.000 0.143 0.000 1.157 138 F HN 0.372 nan 8.300 nan 0.000 0.564 139 V N 3.125 123.230 119.914 0.318 0.000 2.432 139 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 139 V C 0.136 176.388 176.094 0.265 0.000 1.043 139 V CA -0.419 62.058 62.300 0.294 0.000 0.925 139 V CB 1.009 32.950 31.823 0.195 0.000 0.985 139 V HN 0.916 nan 8.190 nan 0.000 0.466 140 T N -0.180 114.510 114.554 0.228 0.000 2.864 140 T HA 0.357 4.707 4.350 -0.000 0.000 0.289 140 T C 0.380 175.156 174.700 0.127 0.000 1.082 140 T CA -0.395 61.800 62.100 0.159 0.000 1.009 140 T CB 1.831 70.776 68.868 0.130 0.000 1.234 140 T HN 0.644 nan 8.240 nan 0.000 0.526 141 D N -0.691 119.768 120.400 0.098 0.000 2.324 141 D HA 0.029 4.669 4.640 -0.000 0.000 0.235 141 D C 0.167 176.502 176.300 0.059 0.000 1.095 141 D CA -0.146 53.901 54.000 0.080 0.000 0.871 141 D CB -0.099 40.741 40.800 0.068 0.000 0.906 141 D HN 0.693 nan 8.370 nan 0.000 0.522 142 E N -0.252 119.983 120.200 0.058 0.000 2.376 142 E HA 0.097 4.447 4.350 -0.000 0.000 0.254 142 E C 0.943 177.555 176.600 0.021 0.000 1.213 142 E CA -0.789 55.633 56.400 0.037 0.000 0.945 142 E CB 1.250 30.971 29.700 0.035 0.000 1.057 142 E HN -0.025 nan 8.360 nan 0.000 0.479 143 L N 1.655 122.882 121.223 0.006 0.000 2.056 143 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 143 L C 1.442 178.294 176.870 -0.030 0.000 1.078 143 L CA 2.059 56.894 54.840 -0.008 0.000 0.749 143 L CB -0.360 41.693 42.059 -0.010 0.000 0.901 143 L HN 0.596 nan 8.230 nan 0.000 0.433 144 D N -1.844 118.528 120.400 -0.047 0.000 2.328 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 144 D C 1.583 177.793 176.300 -0.150 0.000 1.066 144 D CA 0.715 54.656 54.000 -0.099 0.000 0.861 144 D CB -0.084 40.653 40.800 -0.105 0.000 0.912 144 D HN 0.384 nan 8.370 nan 0.000 0.521 145 G N -1.191 107.567 108.800 -0.071 0.000 2.234 145 G HA2 0.047 4.007 3.960 -0.000 0.000 0.235 145 G HA3 0.047 4.007 3.960 -0.000 0.000 0.235 145 G C 0.719 175.658 174.900 0.064 0.000 0.997 145 G CA -0.016 45.070 45.100 -0.023 0.000 0.623 145 G HN 1.408 nan 8.290 nan 0.000 0.514 146 G N -1.290 107.511 108.800 0.001 0.000 2.340 146 G HA2 0.464 4.424 3.960 -0.000 0.000 0.527 146 G HA3 0.464 4.424 3.960 -0.000 0.000 0.527 146 G C -3.203 171.765 174.900 0.114 0.000 1.381 146 G CA -0.046 45.139 45.100 0.141 0.000 1.001 146 G HN 0.648 nan 8.290 nan 0.000 0.626 147 P HA 0.378 nan 4.420 nan 0.000 0.267 147 P C 0.391 177.850 177.300 0.265 0.000 1.209 147 P CA -0.331 62.890 63.100 0.202 0.000 0.763 147 P CB 1.082 32.922 31.700 0.234 0.000 0.816 148 V N 5.174 125.189 119.914 0.169 0.000 2.715 148 V HA 0.037 4.157 4.120 -0.000 0.000 0.299 148 V C 1.682 177.902 176.094 0.211 0.000 1.054 148 V CA 0.647 63.055 62.300 0.180 0.000 1.077 148 V CB 0.559 32.439 31.823 0.096 0.000 0.972 148 V HN 0.520 nan 8.190 nan 0.000 0.484 149 I N 3.394 124.087 120.570 0.204 0.000 2.947 149 I HA 0.253 4.423 4.170 -0.000 0.000 0.263 149 I C -0.051 176.235 176.117 0.282 0.000 1.130 149 I CA 0.788 62.236 61.300 0.248 0.000 1.448 149 I CB 0.483 38.587 38.000 0.172 0.000 1.222 149 I HN 0.413 nan 8.210 nan 0.000 0.453 150 L N 0.444 121.781 121.223 0.191 0.000 2.549 150 L HA 0.435 4.775 4.340 -0.000 0.000 0.259 150 L C -1.651 175.269 176.870 0.084 0.000 0.934 150 L CA -0.183 54.771 54.840 0.190 0.000 0.865 150 L CB 1.903 44.082 42.059 0.201 0.000 1.352 150 L HN 0.049 nan 8.230 nan 0.000 0.410 151 Q N 2.782 122.626 119.800 0.074 0.000 2.399 151 Q HA 0.937 5.277 4.340 -0.000 0.000 0.276 151 Q C -1.237 174.771 176.000 0.014 0.000 1.098 151 Q CA -1.003 54.814 55.803 0.023 0.000 0.827 151 Q CB 2.532 31.280 28.738 0.016 0.000 1.386 151 Q HN 0.836 nan 8.270 nan 0.000 0.443 152 A N 1.776 124.585 122.820 -0.019 0.000 2.374 152 A HA 0.582 4.902 4.320 -0.000 0.000 0.305 152 A C -1.094 176.466 177.584 -0.041 0.000 1.053 152 A CA -0.720 51.304 52.037 -0.021 0.000 0.726 152 A CB 1.096 20.077 19.000 -0.032 0.000 1.229 152 A HN 0.581 nan 8.150 nan 0.000 0.431 153 K N 0.536 120.921 120.400 -0.026 0.000 2.118 153 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 153 K C -0.623 175.964 176.600 -0.021 0.000 0.961 153 K CA -0.742 55.528 56.287 -0.028 0.000 0.876 153 K CB 2.210 34.701 32.500 -0.015 0.000 1.077 153 K HN 0.763 nan 8.250 nan 0.000 0.440 154 V N -1.198 118.708 119.914 -0.015 0.000 2.841 154 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 154 V C -2.747 173.341 176.094 -0.009 0.000 1.090 154 V CA -2.484 59.817 62.300 0.001 0.000 0.930 154 V CB 1.792 33.621 31.823 0.010 0.000 1.014 154 V HN 0.656 nan 8.190 nan 0.000 0.425 155 P HA 0.430 nan 4.420 nan 0.000 0.276 155 P C -0.942 176.211 177.300 -0.244 0.000 1.244 155 P CA -0.256 62.725 63.100 -0.199 0.000 0.801 155 P CB 1.835 33.387 31.700 -0.246 0.000 1.006 156 V N 2.654 122.328 119.914 -0.399 0.000 2.483 156 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 156 V C -0.142 175.693 176.094 -0.432 0.000 1.027 156 V CA -0.297 61.846 62.300 -0.261 0.000 0.855 156 V CB 0.850 32.610 31.823 -0.105 0.000 0.995 156 V HN 0.392 nan 8.190 nan 0.000 0.424 157 F N 1.550 121.509 119.950 0.015 0.000 2.518 157 F HA 0.682 5.209 4.527 0.000 0.000 0.338 157 F C 1.539 177.341 175.800 0.003 0.000 1.065 157 F CA -0.125 57.881 58.000 0.009 0.000 1.012 157 F CB 1.439 40.443 39.000 0.007 0.000 1.297 157 F HN 0.493 nan 8.300 nan 0.000 0.489 158 A N 0.719 123.676 122.820 0.227 0.000 1.908 158 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 158 A C 2.033 179.666 177.584 0.082 0.000 1.181 158 A CA 2.009 54.114 52.037 0.113 0.000 0.627 158 A CB -1.430 17.625 19.000 0.091 0.000 0.818 158 A HN 0.907 nan 8.150 nan 0.000 0.445 159 G N -0.617 108.237 108.800 0.090 0.000 3.189 159 G HA2 0.246 4.206 3.960 -0.000 0.000 0.225 159 G HA3 0.246 4.206 3.960 -0.000 0.000 0.225 159 G C -0.440 174.490 174.900 0.050 0.000 1.159 159 G CA -0.116 45.015 45.100 0.051 0.000 0.763 159 G HN 0.385 nan 8.290 nan 0.000 0.549 160 D N 1.502 121.948 120.400 0.076 0.000 2.351 160 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 160 D C 0.906 177.221 176.300 0.024 0.000 1.137 160 D CA 0.162 54.197 54.000 0.059 0.000 0.879 160 D CB 1.771 42.625 40.800 0.090 0.000 1.181 160 D HN 0.271 nan 8.370 nan 0.000 0.448 161 S N 0.844 116.549 115.700 0.008 0.000 2.686 161 S HA 0.105 4.575 4.470 -0.000 0.000 0.270 161 S C 1.155 175.742 174.600 -0.021 0.000 1.194 161 S CA -0.672 57.523 58.200 -0.009 0.000 0.990 161 S CB 1.803 64.995 63.200 -0.014 0.000 1.029 161 S HN 0.560 nan 8.310 nan 0.000 0.560 162 E N 0.189 120.371 120.200 -0.031 0.000 2.106 162 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 162 E C 0.902 177.458 176.600 -0.073 0.000 0.984 162 E CA 1.370 57.744 56.400 -0.043 0.000 0.806 162 E CB -0.221 29.460 29.700 -0.032 0.000 0.750 162 E HN 0.680 nan 8.360 nan 0.000 0.458 163 D N 0.819 121.183 120.400 -0.059 0.000 2.144 163 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 163 D C 1.432 177.692 176.300 -0.068 0.000 0.978 163 D CA 0.876 54.834 54.000 -0.070 0.000 0.833 163 D CB -0.152 40.621 40.800 -0.045 0.000 0.961 163 D HN 0.260 nan 8.370 nan 0.000 0.470 164 D N 0.747 121.122 120.400 -0.040 0.000 2.084 164 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 164 D C 2.180 178.466 176.300 -0.024 0.000 0.990 164 D CA 0.397 54.385 54.000 -0.020 0.000 0.826 164 D CB -0.313 40.491 40.800 0.007 0.000 0.971 164 D HN 0.142 nan 8.370 nan 0.000 0.453 165 I N 1.071 121.629 120.570 -0.020 0.000 2.286 165 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 165 I C 2.151 178.228 176.117 -0.067 0.000 1.115 165 I CA 1.285 62.592 61.300 0.012 0.000 1.392 165 I CB -0.364 37.668 38.000 0.053 0.000 1.065 165 I HN -0.062 nan 8.210 nan 0.000 0.418 166 T N 0.375 114.786 114.554 -0.239 0.000 2.708 166 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 166 T C 1.980 176.535 174.700 -0.242 0.000 1.037 166 T CA 1.461 63.263 62.100 -0.496 0.000 1.146 166 T CB -0.555 68.017 68.868 -0.492 0.000 0.865 166 T HN 0.461 nan 8.240 nan 0.000 0.435 167 A N 1.474 124.209 122.820 -0.141 0.000 1.930 167 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 167 A C 2.297 179.831 177.584 -0.083 0.000 1.175 167 A CA 1.656 53.638 52.037 -0.092 0.000 0.627 167 A CB -0.575 18.392 19.000 -0.054 0.000 0.815 167 A HN 0.402 nan 8.150 nan 0.000 0.443 168 R N -0.448 120.019 120.500 -0.055 0.000 2.096 168 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 168 R C 1.808 178.076 176.300 -0.052 0.000 1.127 168 R CA 1.692 57.775 56.100 -0.029 0.000 0.968 168 R CB -0.283 30.025 30.300 0.014 0.000 0.861 168 R HN 0.329 nan 8.270 nan 0.000 0.440 169 V N 0.801 120.677 119.914 -0.062 0.000 2.453 169 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 169 V C 2.209 178.224 176.094 -0.132 0.000 1.048 169 V CA 1.554 63.806 62.300 -0.080 0.000 1.049 169 V CB -0.369 31.437 31.823 -0.027 0.000 0.672 169 V HN 0.411 nan 8.190 nan 0.000 0.457 170 Q N -0.349 119.346 119.800 -0.176 0.000 2.170 170 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 170 Q C 2.329 178.008 176.000 -0.535 0.000 0.976 170 Q CA 1.859 57.458 55.803 -0.341 0.000 0.858 170 Q CB -0.363 28.184 28.738 -0.318 0.000 0.907 170 Q HN 0.606 nan 8.270 nan 0.000 0.433 171 T N 1.161 115.539 114.554 -0.293 0.000 2.720 171 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 171 T C 1.775 176.399 174.700 -0.127 0.000 1.037 171 T CA 1.078 63.069 62.100 -0.183 0.000 1.144 171 T CB -0.050 68.778 68.868 -0.067 0.000 0.864 171 T HN 0.228 nan 8.240 nan 0.000 0.444 172 Q N 0.962 120.694 119.800 -0.113 0.000 2.079 172 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 172 Q C 2.301 178.260 176.000 -0.068 0.000 0.974 172 Q CA 1.160 56.922 55.803 -0.069 0.000 0.840 172 Q CB -0.335 28.363 28.738 -0.066 0.000 0.898 172 Q HN 0.661 nan 8.270 nan 0.000 0.430 173 E N 0.167 120.297 120.200 -0.117 0.000 2.058 173 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 173 E C 1.840 178.493 176.600 0.088 0.000 0.997 173 E CA 1.000 57.361 56.400 -0.064 0.000 0.801 173 E CB -0.285 29.362 29.700 -0.088 0.000 0.746 173 E HN 0.631 nan 8.360 nan 0.000 0.450 174 H N -0.436 118.650 119.070 0.025 0.000 2.518 174 H HA -0.048 4.508 4.556 -0.000 0.000 0.289 174 H C 1.896 177.234 175.328 0.016 0.000 1.051 174 H CA 0.319 56.387 56.048 0.034 0.000 1.280 174 H CB 0.129 29.905 29.762 0.024 0.000 1.380 174 H HN 0.179 nan 8.280 nan 0.000 0.566 175 A N 1.158 124.045 122.820 0.111 0.000 1.887 175 A HA 0.005 4.325 4.320 -0.000 0.000 0.210 175 A C 2.289 179.871 177.584 -0.004 0.000 1.221 175 A CA 0.569 52.631 52.037 0.043 0.000 0.635 175 A CB -0.386 18.628 19.000 0.024 0.000 0.881 175 A HN 0.435 nan 8.150 nan 0.000 0.456 176 I N -4.357 116.202 120.570 -0.018 0.000 2.546 176 I HA -0.088 4.082 4.170 -0.000 0.000 0.255 176 I C 2.328 178.414 176.117 -0.053 0.000 1.163 176 I CA 1.305 62.558 61.300 -0.079 0.000 1.457 176 I CB -0.432 37.520 38.000 -0.080 0.000 1.092 176 I HN 0.223 nan 8.210 nan 0.000 0.434 177 Y N 2.568 122.799 120.300 -0.114 0.000 2.133 177 Y HA 0.035 4.585 4.550 -0.000 0.000 0.287 177 Y C -0.249 175.555 175.900 -0.160 0.000 1.134 177 Y CA 0.810 58.834 58.100 -0.126 0.000 1.133 177 Y CB -1.907 36.513 38.460 -0.066 0.000 0.987 177 Y HN 0.180 nan 8.280 nan 0.000 0.502 178 P HA -0.165 nan 4.420 nan 0.000 0.218 178 P C 1.921 179.126 177.300 -0.159 0.000 1.149 178 P CA 1.238 64.282 63.100 -0.093 0.000 0.817 178 P CB -0.144 31.517 31.700 -0.064 0.000 0.785 179 L N -0.471 120.617 121.223 -0.225 0.000 2.017 179 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 179 L C 2.128 178.539 176.870 -0.766 0.000 1.073 179 L CA 1.934 56.496 54.840 -0.464 0.000 0.745 179 L CB -1.216 40.542 42.059 -0.503 0.000 0.894 179 L HN -0.186 nan 8.230 nan 0.000 0.432 180 V N -0.053 119.504 119.914 -0.595 0.000 2.343 180 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 180 V C 2.518 178.539 176.094 -0.120 0.000 1.051 180 V CA 2.179 64.219 62.300 -0.433 0.000 1.036 180 V CB -0.527 31.201 31.823 -0.158 0.000 0.654 180 V HN 0.451 nan 8.190 nan 0.000 0.451 181 I N 0.972 121.475 120.570 -0.112 0.000 2.361 181 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 181 I C 2.638 178.788 176.117 0.055 0.000 1.133 181 I CA 1.664 62.937 61.300 -0.046 0.000 1.413 181 I CB -0.444 37.461 38.000 -0.158 0.000 1.073 181 I HN 0.493 nan 8.210 nan 0.000 0.424 182 S N 0.219 115.903 115.700 -0.027 0.000 2.383 182 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 182 S C 1.793 176.514 174.600 0.201 0.000 1.026 182 S CA 0.461 58.687 58.200 0.044 0.000 0.981 182 S CB -0.610 62.579 63.200 -0.018 0.000 0.818 182 S HN 0.436 nan 8.310 nan 0.000 0.472 183 W N 1.120 122.464 121.300 0.073 0.000 2.358 183 W HA 0.097 4.757 4.660 -0.000 0.000 0.303 183 W C 2.166 178.750 176.519 0.109 0.000 1.208 183 W CA -0.229 57.157 57.345 0.069 0.000 1.274 183 W CB -1.567 27.931 29.460 0.064 0.000 1.138 183 W HN 0.374 nan 8.180 nan 0.000 0.515 184 F N 1.099 121.198 119.950 0.249 0.000 2.075 184 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 184 F C 2.417 178.286 175.800 0.114 0.000 1.113 184 F CA 2.539 60.641 58.000 0.170 0.000 1.218 184 F CB -0.843 38.223 39.000 0.109 0.000 0.984 184 F HN -0.162 nan 8.300 nan 0.000 0.472 185 A N -0.257 122.694 122.820 0.218 0.000 1.940 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 185 A C 1.715 179.306 177.584 0.011 0.000 1.176 185 A CA 2.063 54.154 52.037 0.091 0.000 0.631 185 A CB -0.927 18.138 19.000 0.107 0.000 0.814 185 A HN 0.464 nan 8.150 nan 0.000 0.446 186 D N -1.200 119.231 120.400 0.052 0.000 2.349 186 D HA 0.244 4.884 4.640 -0.000 0.000 0.224 186 D C 1.352 177.642 176.300 -0.018 0.000 1.029 186 D CA 1.038 55.056 54.000 0.031 0.000 0.879 186 D CB -0.192 40.655 40.800 0.078 0.000 0.906 186 D HN 0.622 nan 8.370 nan 0.000 0.528 187 G N 1.386 110.139 108.800 -0.078 0.000 2.153 187 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.252 187 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.252 187 G C 1.144 176.008 174.900 -0.060 0.000 0.994 187 G CA 0.253 45.279 45.100 -0.123 0.000 0.698 187 G HN 0.365 nan 8.290 nan 0.000 0.521 188 R N -1.419 119.076 120.500 -0.008 0.000 2.223 188 R HA 0.341 4.681 4.340 -0.000 0.000 0.198 188 R C 0.839 177.156 176.300 0.027 0.000 0.984 188 R CA 0.323 56.412 56.100 -0.019 0.000 1.018 188 R CB 0.349 30.601 30.300 -0.081 0.000 0.945 188 R HN 0.383 nan 8.270 nan 0.000 0.479 189 L N 1.326 122.630 121.223 0.135 0.000 2.287 189 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 189 L C -1.005 176.053 176.870 0.312 0.000 1.022 189 L CA -0.430 54.591 54.840 0.303 0.000 0.814 189 L CB 1.210 43.583 42.059 0.524 0.000 1.217 189 L HN -0.288 nan 8.230 nan 0.000 0.420 190 K N 4.196 124.738 120.400 0.236 0.000 2.395 190 K HA 0.649 4.969 4.320 -0.000 0.000 0.247 190 K C -1.101 175.362 176.600 -0.230 0.000 0.973 190 K CA -0.521 55.737 56.287 -0.047 0.000 0.828 190 K CB 1.882 34.175 32.500 -0.346 0.000 1.272 190 K HN 0.511 nan 8.250 nan 0.000 0.439 191 M N 3.415 122.666 119.600 -0.581 0.000 2.016 191 M HA 0.253 4.733 4.480 -0.000 0.000 0.315 191 M C -1.437 174.586 176.300 -0.460 0.000 0.930 191 M CA -0.297 54.584 55.300 -0.699 0.000 0.899 191 M CB 0.022 31.823 32.600 -1.332 0.000 1.401 191 M HN 0.648 nan 8.290 nan 0.000 0.386 192 H N 3.642 122.630 119.070 -0.138 0.000 3.014 192 H HA 0.231 4.787 4.556 -0.000 0.000 0.266 192 H C -0.292 175.021 175.328 -0.024 0.000 1.455 192 H CA -0.018 55.928 56.048 -0.171 0.000 1.402 192 H CB 0.148 29.657 29.762 -0.422 0.000 1.626 192 H HN 0.513 nan 8.280 nan 0.000 0.520 193 E N 3.377 123.598 120.200 0.035 0.000 2.401 193 E HA -0.348 4.002 4.350 -0.000 0.000 0.272 193 E C -0.265 176.385 176.600 0.084 0.000 1.895 193 E CA 0.147 56.574 56.400 0.045 0.000 0.997 193 E CB -0.546 29.181 29.700 0.045 0.000 0.834 193 E HN 0.888 nan 8.360 nan 0.000 0.334 194 N N -1.856 116.882 118.700 0.064 0.000 2.714 194 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 194 N C -0.614 174.971 175.510 0.126 0.000 1.117 194 N CA 1.546 54.649 53.050 0.088 0.000 0.719 194 N CB -1.077 37.455 38.487 0.075 0.000 1.081 194 N HN 0.628 nan 8.380 nan 0.000 0.557 195 A N -1.171 121.750 122.820 0.169 0.000 2.465 195 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 195 A C -0.507 177.274 177.584 0.329 0.000 1.041 195 A CA -0.053 52.132 52.037 0.247 0.000 0.718 195 A CB 1.428 20.662 19.000 0.391 0.000 1.266 195 A HN 0.522 nan 8.150 nan 0.000 0.403 196 A N 1.572 124.552 122.820 0.266 0.000 2.289 196 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 196 A C -1.240 176.516 177.584 0.288 0.000 1.208 196 A CA -0.148 52.109 52.037 0.366 0.000 0.845 196 A CB -0.035 19.236 19.000 0.452 0.000 1.125 196 A HN 0.805 nan 8.150 nan 0.000 0.517 197 W N 2.123 123.504 121.300 0.135 0.000 2.600 197 W HA 0.570 5.230 4.660 -0.000 0.000 0.325 197 W C -0.750 175.816 176.519 0.079 0.000 1.034 197 W CA -0.568 56.845 57.345 0.113 0.000 1.226 197 W CB 1.714 31.264 29.460 0.151 0.000 1.379 197 W HN 0.498 nan 8.180 nan 0.000 0.466 198 L N 5.126 126.453 121.223 0.174 0.000 2.325 198 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 198 L C 0.292 177.135 176.870 -0.045 0.000 1.004 198 L CA -0.158 54.667 54.840 -0.024 0.000 0.823 198 L CB 1.005 42.900 42.059 -0.273 0.000 1.236 198 L HN 0.547 nan 8.230 nan 0.000 0.415 199 D N 4.397 124.762 120.400 -0.058 0.000 2.811 199 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 199 D C 1.033 177.367 176.300 0.057 0.000 1.157 199 D CA 1.455 55.431 54.000 -0.040 0.000 0.716 199 D CB -1.070 39.658 40.800 -0.119 0.000 1.077 199 D HN 1.247 nan 8.370 nan 0.000 0.428 200 G N -0.726 108.178 108.800 0.173 0.000 2.148 200 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 200 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 200 G C -0.021 175.088 174.900 0.348 0.000 0.981 200 G CA 0.214 45.489 45.100 0.292 0.000 0.670 200 G HN 0.355 nan 8.290 nan 0.000 0.528 201 Q N -0.104 119.821 119.800 0.208 0.000 2.333 201 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 201 Q C 0.288 176.159 176.000 -0.216 0.000 1.007 201 Q CA -0.773 55.037 55.803 0.013 0.000 0.810 201 Q CB 1.547 30.282 28.738 -0.005 0.000 1.264 201 Q HN 0.457 nan 8.270 nan 0.000 0.452 202 R N 2.881 122.972 120.500 -0.681 0.000 2.421 202 R HA 0.186 4.526 4.340 -0.000 0.000 0.305 202 R C -0.159 175.881 176.300 -0.433 0.000 1.039 202 R CA 0.024 55.491 56.100 -1.056 0.000 1.003 202 R CB 0.277 29.821 30.300 -1.260 0.000 0.959 202 R HN 0.520 nan 8.270 nan 0.000 0.427 203 L N 7.033 128.095 121.223 -0.268 0.000 2.417 203 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 203 L C -1.494 175.331 176.870 -0.075 0.000 1.158 203 L CA -1.824 52.974 54.840 -0.071 0.000 0.819 203 L CB 0.729 42.826 42.059 0.064 0.000 1.112 203 L HN 0.524 nan 8.230 nan 0.000 0.458 204 P HA 0.211 nan 4.420 nan 0.000 0.277 204 P C -2.334 174.962 177.300 -0.007 0.000 1.271 204 P CA -1.510 61.567 63.100 -0.038 0.000 0.795 204 P CB 0.094 31.770 31.700 -0.041 0.000 1.101 205 P HA -0.146 nan 4.420 nan 0.000 0.217 205 P C 1.226 178.531 177.300 0.008 0.000 1.148 205 P CA 1.645 64.745 63.100 -0.001 0.000 0.828 205 P CB -0.048 31.642 31.700 -0.016 0.000 0.783 206 Q N -1.063 118.740 119.800 0.005 0.000 2.320 206 Q HA 0.277 4.617 4.340 -0.000 0.000 0.201 206 Q C 1.215 177.241 176.000 0.044 0.000 0.910 206 Q CA 0.594 56.404 55.803 0.012 0.000 0.946 206 Q CB -0.043 28.690 28.738 -0.008 0.000 1.062 206 Q HN 0.186 nan 8.270 nan 0.000 0.503 207 G N 1.309 110.150 108.800 0.069 0.000 2.698 207 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.225 207 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.225 207 G C -0.863 174.124 174.900 0.146 0.000 1.345 207 G CA -0.510 44.671 45.100 0.135 0.000 0.871 207 G HN 0.263 nan 8.290 nan 0.000 0.540 208 Y N 1.369 121.736 120.300 0.110 0.000 2.721 208 Y HA 0.412 4.962 4.550 -0.000 0.000 0.329 208 Y C 0.722 176.666 175.900 0.075 0.000 1.211 208 Y CA 1.138 59.290 58.100 0.087 0.000 1.512 208 Y CB -0.006 38.546 38.460 0.153 0.000 1.249 208 Y HN 1.440 nan 8.280 nan 0.000 0.549 209 A N 0.000 122.433 122.820 -0.645 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.711 52.037 -0.543 0.000 0.836 209 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486