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 1xmh_1_F DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VHLQSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.850 176.870 -0.033 0.000 1.165 4 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 4 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 5 G N -0.552 108.218 108.800 -0.051 0.000 2.405 5 G HA2 0.452 4.412 3.960 0.000 0.000 0.303 5 G HA3 0.452 4.412 3.960 0.000 0.000 0.303 5 G C -0.132 174.695 174.900 -0.122 0.000 1.644 5 G CA -0.318 44.738 45.100 -0.073 0.000 0.899 5 G HN -0.062 nan 8.290 nan 0.000 0.667 6 I N 0.518 120.989 120.570 -0.165 0.000 2.162 6 I HA -0.023 4.148 4.170 0.000 0.000 0.238 6 I C 2.166 178.035 176.117 -0.414 0.000 1.076 6 I CA 1.676 62.794 61.300 -0.304 0.000 1.353 6 I CB -0.948 36.798 38.000 -0.425 0.000 1.063 6 I HN 0.693 nan 8.210 nan 0.000 0.408 7 H N -0.994 117.966 119.070 -0.183 0.000 2.547 7 H HA 0.181 4.737 4.556 0.000 0.000 0.272 7 H C 0.648 175.744 175.328 -0.387 0.000 0.971 7 H CA 0.255 56.129 56.048 -0.290 0.000 1.245 7 H CB 0.472 30.108 29.762 -0.210 0.000 1.440 7 H HN 0.081 nan 8.280 nan 0.000 0.540 8 S N 0.969 116.574 115.700 -0.158 0.000 2.707 8 S HA 0.416 4.886 4.470 0.000 0.000 0.303 8 S C -1.338 173.189 174.600 -0.123 0.000 1.132 8 S CA -0.880 57.215 58.200 -0.175 0.000 1.046 8 S CB 0.231 63.372 63.200 -0.097 0.000 1.004 8 S HN 0.601 nan 8.310 nan 0.000 0.483 9 N N 2.399 121.027 118.700 -0.120 0.000 2.825 9 N HA 0.413 5.153 4.740 0.000 0.000 0.253 9 N C -0.241 175.262 175.510 -0.013 0.000 1.426 9 N CA -0.788 52.228 53.050 -0.057 0.000 0.851 9 N CB 0.161 38.614 38.487 -0.056 0.000 1.470 9 N HN 0.197 nan 8.380 nan 0.000 0.517 10 D N -0.292 120.116 120.400 0.013 0.000 2.149 10 D HA -0.125 4.515 4.640 0.000 0.000 0.198 10 D C 1.039 177.389 176.300 0.084 0.000 0.990 10 D CA 1.838 55.862 54.000 0.040 0.000 0.839 10 D CB -0.395 40.425 40.800 0.033 0.000 0.948 10 D HN 0.674 nan 8.370 nan 0.000 0.460 11 T N 1.161 115.775 114.554 0.101 0.000 2.684 11 T HA -0.152 4.198 4.350 0.000 0.000 0.267 11 T C 2.055 176.934 174.700 0.298 0.000 1.036 11 T CA 1.055 63.272 62.100 0.195 0.000 1.148 11 T CB -0.036 68.935 68.868 0.172 0.000 0.863 11 T HN 0.181 nan 8.240 nan 0.000 0.436 12 R N 0.831 121.446 120.500 0.192 0.000 2.066 12 R HA -0.062 4.278 4.340 0.000 0.000 0.232 12 R C 2.337 178.828 176.300 0.317 0.000 1.131 12 R CA 1.430 57.693 56.100 0.270 0.000 0.955 12 R CB -0.328 29.921 30.300 -0.085 0.000 0.851 12 R HN 0.381 nan 8.270 nan 0.000 0.432 13 D N 0.809 121.311 120.400 0.170 0.000 2.123 13 D HA -0.166 4.474 4.640 0.000 0.000 0.196 13 D C 1.838 178.229 176.300 0.152 0.000 0.992 13 D CA 1.542 55.631 54.000 0.148 0.000 0.833 13 D CB -0.241 40.605 40.800 0.078 0.000 0.954 13 D HN 0.240 nan 8.370 nan 0.000 0.455 14 A N 0.564 123.469 122.820 0.141 0.000 1.865 14 A HA -0.196 4.124 4.320 0.000 0.000 0.217 14 A C 2.153 179.759 177.584 0.038 0.000 1.191 14 A CA 1.495 53.567 52.037 0.058 0.000 0.623 14 A CB -1.353 17.663 19.000 0.027 0.000 0.826 14 A HN 0.295 nan 8.150 nan 0.000 0.444 15 W N -0.352 121.000 121.300 0.087 0.000 2.425 15 W HA -0.057 4.603 4.660 0.000 0.000 0.277 15 W C 2.259 178.796 176.519 0.031 0.000 1.231 15 W CA 1.254 58.635 57.345 0.060 0.000 1.248 15 W CB -0.440 29.058 29.460 0.063 0.000 1.117 15 W HN 0.144 nan 8.180 nan 0.000 0.568 16 V N 0.797 120.880 119.914 0.281 0.000 2.295 16 V HA -0.339 3.781 4.120 0.000 0.000 0.246 16 V C 2.134 178.281 176.094 0.089 0.000 1.049 16 V CA 2.038 64.442 62.300 0.173 0.000 1.024 16 V CB -0.827 31.121 31.823 0.208 0.000 0.648 16 V HN 0.227 nan 8.190 nan 0.000 0.447 17 N N 0.222 118.961 118.700 0.065 0.000 2.142 17 N HA -0.183 4.557 4.740 0.000 0.000 0.186 17 N C 1.917 177.421 175.510 -0.011 0.000 1.023 17 N CA 1.443 54.504 53.050 0.019 0.000 0.852 17 N CB -0.282 38.207 38.487 0.004 0.000 0.998 17 N HN 0.514 nan 8.380 nan 0.000 0.424 18 K N 1.227 121.601 120.400 -0.042 0.000 2.103 18 K HA -0.050 4.270 4.320 0.000 0.000 0.207 18 K C 1.930 178.514 176.600 -0.027 0.000 1.048 18 K CA 0.958 57.188 56.287 -0.095 0.000 0.930 18 K CB -0.048 32.290 32.500 -0.270 0.000 0.716 18 K HN 0.106 nan 8.250 nan 0.000 0.444 19 I N 0.520 121.107 120.570 0.027 0.000 2.617 19 I HA -0.129 4.041 4.170 0.000 0.000 0.256 19 I C 2.336 178.452 176.117 -0.002 0.000 1.167 19 I CA 0.671 61.986 61.300 0.024 0.000 1.469 19 I CB -0.175 37.840 38.000 0.023 0.000 1.098 19 I HN 0.211 nan 8.210 nan 0.000 0.436 20 A N 0.405 123.225 122.820 -0.000 0.000 1.969 20 A HA -0.183 4.137 4.320 0.000 0.000 0.218 20 A C 2.164 179.742 177.584 -0.010 0.000 1.169 20 A CA 1.154 53.188 52.037 -0.005 0.000 0.635 20 A CB -0.297 18.704 19.000 0.002 0.000 0.810 20 A HN 0.346 nan 8.150 nan 0.000 0.445 21 Q N -0.119 119.674 119.800 -0.013 0.000 2.364 21 Q HA 0.089 4.429 4.340 0.000 0.000 0.207 21 Q C 0.419 176.411 176.000 -0.013 0.000 0.970 21 Q CA 0.311 56.105 55.803 -0.015 0.000 0.888 21 Q CB -0.623 28.102 28.738 -0.023 0.000 0.951 21 Q HN 0.636 nan 8.270 nan 0.000 0.469 22 L N 1.923 123.138 121.223 -0.013 0.000 2.453 22 L HA 0.054 4.394 4.340 0.000 0.000 0.272 22 L C 0.872 177.733 176.870 -0.015 0.000 1.182 22 L CA 0.184 55.016 54.840 -0.013 0.000 0.858 22 L CB 0.301 42.351 42.059 -0.015 0.000 1.120 22 L HN 0.094 nan 8.230 nan 0.000 0.474 23 N N 0.567 119.260 118.700 -0.013 0.000 2.193 23 N HA 0.120 4.860 4.740 0.000 0.000 0.236 23 N C -0.853 174.651 175.510 -0.009 0.000 1.347 23 N CA 0.008 53.052 53.050 -0.011 0.000 0.812 23 N CB 1.505 39.988 38.487 -0.007 0.000 1.297 23 N HN 0.505 nan 8.380 nan 0.000 0.499 24 T N 0.910 115.456 114.554 -0.014 0.000 2.971 24 T HA 0.188 4.538 4.350 0.000 0.000 0.304 24 T C 1.087 175.768 174.700 -0.032 0.000 1.038 24 T CA -0.457 61.635 62.100 -0.012 0.000 1.007 24 T CB 2.614 71.481 68.868 -0.003 0.000 1.055 24 T HN -0.109 nan 8.240 nan 0.000 0.451 25 L N 3.217 124.419 121.223 -0.035 0.000 2.013 25 L HA -0.059 4.282 4.340 0.000 0.000 0.212 25 L C 2.345 179.140 176.870 -0.125 0.000 1.073 25 L CA 2.142 56.933 54.840 -0.081 0.000 0.753 25 L CB -0.414 41.615 42.059 -0.051 0.000 0.890 25 L HN 0.862 nan 8.230 nan 0.000 0.432 26 E N -0.676 119.479 120.200 -0.074 0.000 2.085 26 E HA -0.291 4.059 4.350 0.000 0.000 0.194 26 E C 2.237 178.809 176.600 -0.047 0.000 0.994 26 E CA 2.015 58.372 56.400 -0.072 0.000 0.801 26 E CB -0.061 29.642 29.700 0.006 0.000 0.743 26 E HN 0.587 nan 8.360 nan 0.000 0.453 27 K N 0.583 120.970 120.400 -0.022 0.000 1.985 27 K HA 0.002 4.322 4.320 0.000 0.000 0.210 27 K C 2.181 178.775 176.600 -0.009 0.000 1.047 27 K CA 1.531 57.818 56.287 0.000 0.000 0.932 27 K CB -1.318 31.183 32.500 0.002 0.000 0.716 27 K HN 0.301 nan 8.250 nan 0.000 0.439 28 A N 1.034 123.830 122.820 -0.040 0.000 1.902 28 A HA 0.222 4.542 4.320 0.000 0.000 0.217 28 A C 2.775 180.312 177.584 -0.079 0.000 1.181 28 A CA 2.301 54.308 52.037 -0.049 0.000 0.623 28 A CB -0.882 18.076 19.000 -0.070 0.000 0.818 28 A HN 0.972 nan 8.150 nan 0.000 0.443 29 A N -0.473 122.246 122.820 -0.168 0.000 1.933 29 A HA -0.122 4.198 4.320 0.000 0.000 0.218 29 A C 1.971 179.505 177.584 -0.082 0.000 1.175 29 A CA 2.096 53.954 52.037 -0.299 0.000 0.628 29 A CB -0.422 18.149 19.000 -0.715 0.000 0.814 29 A HN 0.519 nan 8.150 nan 0.000 0.444 30 E N -0.253 119.968 120.200 0.035 0.000 2.072 30 E HA -0.170 4.181 4.350 0.000 0.000 0.191 30 E C 1.951 178.654 176.600 0.172 0.000 0.985 30 E CA 1.592 58.132 56.400 0.233 0.000 0.801 30 E CB -0.376 29.433 29.700 0.182 0.000 0.750 30 E HN 0.592 nan 8.360 nan 0.000 0.452 31 M N -0.519 119.153 119.600 0.121 0.000 2.229 31 M HA -0.099 4.381 4.480 0.000 0.000 0.264 31 M C 1.838 178.247 176.300 0.182 0.000 1.063 31 M CA 0.998 56.394 55.300 0.160 0.000 1.114 31 M CB -0.017 32.670 32.600 0.146 0.000 1.387 31 M HN 0.317 nan 8.290 nan 0.000 0.420 32 L N 0.831 122.118 121.223 0.107 0.000 1.994 32 L HA -0.195 4.145 4.340 0.000 0.000 0.208 32 L C 2.311 179.266 176.870 0.141 0.000 1.071 32 L CA 2.067 56.957 54.840 0.084 0.000 0.745 32 L CB -0.800 41.253 42.059 -0.010 0.000 0.892 32 L HN 0.299 nan 8.230 nan 0.000 0.431 33 K N -1.223 119.261 120.400 0.141 0.000 2.147 33 K HA -0.266 4.054 4.320 0.000 0.000 0.205 33 K C 2.220 178.863 176.600 0.070 0.000 1.049 33 K CA 1.614 57.955 56.287 0.090 0.000 0.936 33 K CB -0.094 32.461 32.500 0.092 0.000 0.722 33 K HN 0.353 nan 8.250 nan 0.000 0.446 34 Q N -0.049 119.820 119.800 0.115 0.000 2.123 34 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 34 Q C 1.676 177.731 176.000 0.092 0.000 0.966 34 Q CA 1.471 57.327 55.803 0.089 0.000 0.845 34 Q CB -0.363 28.450 28.738 0.125 0.000 0.907 34 Q HN 0.386 nan 8.270 nan 0.000 0.439 35 F N 0.514 120.487 119.950 0.038 0.000 2.134 35 F HA -0.103 4.424 4.527 0.000 0.000 0.299 35 F C 1.920 177.705 175.800 -0.026 0.000 1.097 35 F CA 1.483 59.514 58.000 0.052 0.000 1.264 35 F CB 0.031 39.053 39.000 0.036 0.000 1.001 35 F HN 0.023 nan 8.300 nan 0.000 0.479 36 R N -0.855 119.712 120.500 0.110 0.000 2.115 36 R HA -0.135 4.205 4.340 0.000 0.000 0.230 36 R C 2.032 178.259 176.300 -0.122 0.000 1.111 36 R CA 1.392 57.491 56.100 -0.002 0.000 0.976 36 R CB -0.239 30.085 30.300 0.038 0.000 0.870 36 R HN 0.282 nan 8.270 nan 0.000 0.445 37 M N 0.275 119.802 119.600 -0.121 0.000 2.288 37 M HA -0.058 4.422 4.480 0.000 0.000 0.266 37 M C 0.900 177.049 176.300 -0.250 0.000 1.072 37 M CA 1.431 56.650 55.300 -0.136 0.000 1.132 37 M CB -0.382 32.164 32.600 -0.090 0.000 1.386 37 M HN -0.022 nan 8.290 nan 0.000 0.432 38 D N -0.868 119.280 120.400 -0.420 0.000 2.240 38 D HA -0.025 4.615 4.640 0.000 0.000 0.206 38 D C 1.471 177.171 176.300 -0.999 0.000 0.963 38 D CA 1.058 54.629 54.000 -0.716 0.000 0.863 38 D CB 0.087 40.319 40.800 -0.947 0.000 0.973 38 D HN 0.436 nan 8.370 nan 0.000 0.501 39 H N -1.212 117.494 119.070 -0.608 0.000 3.233 39 H HA 0.206 4.762 4.556 0.000 0.000 0.263 39 H C 0.334 175.056 175.328 -1.009 0.000 1.168 39 H CA 0.155 55.713 56.048 -0.816 0.000 1.159 39 H CB 0.662 29.801 29.762 -1.039 0.000 1.593 39 H HN 0.059 nan 8.280 nan 0.000 0.580 40 T N -0.274 113.931 114.554 -0.582 0.000 2.908 40 T HA 0.492 4.842 4.350 0.000 0.000 0.290 40 T C 0.098 174.607 174.700 -0.319 0.000 1.034 40 T CA 0.012 61.814 62.100 -0.496 0.000 1.010 40 T CB 3.005 71.780 68.868 -0.155 0.000 1.068 40 T HN 0.429 nan 8.240 nan 0.000 0.481 41 T N -0.164 114.241 114.554 -0.248 0.000 0.541 41 T HA -0.073 4.277 4.350 0.000 0.000 0.774 41 T C -2.292 172.257 174.700 -0.251 0.000 0.992 41 T CA 0.018 61.988 62.100 -0.218 0.000 4.077 41 T CB -2.131 66.615 68.868 -0.203 0.000 2.303 41 T HN 0.544 nan 8.240 nan 0.000 0.398 42 P HA 0.123 nan 4.420 nan 0.000 0.225 42 P C 0.967 178.307 177.300 0.066 0.000 1.148 42 P CA 0.844 63.879 63.100 -0.109 0.000 0.779 42 P CB -0.132 31.447 31.700 -0.201 0.000 0.780 43 F N -0.258 119.684 119.950 -0.014 0.000 2.732 43 F HA 0.132 4.659 4.527 0.000 0.000 0.303 43 F C 1.503 177.247 175.800 -0.093 0.000 1.110 43 F CA -0.979 57.008 58.000 -0.020 0.000 1.355 43 F CB -1.105 37.893 39.000 -0.004 0.000 1.081 43 F HN -0.088 nan 8.300 nan 0.000 0.565 44 R N 0.464 120.932 120.500 -0.054 0.000 2.758 44 R HA -0.056 4.284 4.340 0.000 0.000 0.263 44 R C 0.484 176.693 176.300 -0.151 0.000 1.010 44 R CA 0.336 56.303 56.100 -0.222 0.000 1.114 44 R CB -0.013 29.988 30.300 -0.498 0.000 0.985 44 R HN 0.279 nan 8.270 nan 0.000 0.439 45 N N -0.702 117.880 118.700 -0.197 0.000 2.396 45 N HA -0.099 4.641 4.740 0.000 0.000 0.180 45 N C 0.040 175.497 175.510 -0.089 0.000 1.028 45 N CA 0.864 53.838 53.050 -0.126 0.000 0.893 45 N CB 0.196 38.589 38.487 -0.157 0.000 0.967 45 N HN 0.631 nan 8.380 nan 0.000 0.440 46 S N -1.474 114.137 115.700 -0.149 0.000 2.565 46 S HA 0.304 4.774 4.470 0.000 0.000 0.269 46 S C -1.500 173.054 174.600 -0.077 0.000 1.153 46 S CA -0.673 57.515 58.200 -0.020 0.000 0.835 46 S CB 0.562 63.773 63.200 0.019 0.000 1.122 46 S HN 0.116 nan 8.310 nan 0.000 0.462 47 Y N 1.745 122.053 120.300 0.013 0.000 2.636 47 Y HA 0.253 4.803 4.550 0.000 0.000 0.260 47 Y C 1.909 177.836 175.900 0.046 0.000 1.177 47 Y CA 0.025 58.133 58.100 0.014 0.000 1.209 47 Y CB 0.404 38.871 38.460 0.012 0.000 1.166 47 Y HN 0.848 nan 8.280 nan 0.000 0.531 48 E N -0.033 120.267 120.200 0.168 0.000 2.204 48 E HA -0.135 4.215 4.350 0.000 0.000 0.194 48 E C 0.810 177.468 176.600 0.097 0.000 0.989 48 E CA 1.263 57.744 56.400 0.136 0.000 0.824 48 E CB -0.169 29.616 29.700 0.142 0.000 0.756 48 E HN 0.456 nan 8.360 nan 0.000 0.477 49 L N 1.180 122.425 121.223 0.037 0.000 2.965 49 L HA 0.167 4.507 4.340 0.000 0.000 0.254 49 L C 1.098 178.045 176.870 0.129 0.000 1.220 49 L CA -0.267 54.565 54.840 -0.014 0.000 1.023 49 L CB 0.221 42.083 42.059 -0.329 0.000 1.355 49 L HN 0.025 nan 8.230 nan 0.000 0.545 50 D N 1.368 121.874 120.400 0.176 0.000 2.149 50 D HA -0.236 4.404 4.640 0.000 0.000 0.194 50 D C 1.625 178.078 176.300 0.256 0.000 1.001 50 D CA 1.626 55.806 54.000 0.299 0.000 0.849 50 D CB 0.307 41.281 40.800 0.290 0.000 0.939 50 D HN 0.185 nan 8.370 nan 0.000 0.449 51 N N -0.198 118.580 118.700 0.130 0.000 2.467 51 N HA -0.021 4.719 4.740 0.000 0.000 0.184 51 N C 0.215 175.725 175.510 0.000 0.000 1.106 51 N CA 0.598 53.674 53.050 0.043 0.000 0.892 51 N CB 0.401 38.896 38.487 0.013 0.000 0.969 51 N HN 0.384 nan 8.380 nan 0.000 0.454 52 D N -1.402 119.023 120.400 0.042 0.000 2.486 52 D HA -0.011 4.629 4.640 0.000 0.000 0.243 52 D C 1.466 177.812 176.300 0.077 0.000 1.146 52 D CA -0.116 53.908 54.000 0.041 0.000 0.821 52 D CB 0.159 40.994 40.800 0.058 0.000 1.201 52 D HN 0.309 nan 8.370 nan 0.000 0.525 53 Y N 1.495 121.807 120.300 0.020 0.000 2.207 53 Y HA -0.090 4.460 4.550 0.000 0.000 0.287 53 Y C 2.015 178.010 175.900 0.158 0.000 1.156 53 Y CA 0.989 59.143 58.100 0.090 0.000 1.182 53 Y CB -0.875 37.538 38.460 -0.080 0.000 0.979 53 Y HN -0.153 nan 8.280 nan 0.000 0.521 54 L N -1.232 119.551 121.223 -0.734 0.000 2.042 54 L HA -0.191 4.149 4.340 0.000 0.000 0.210 54 L C 2.464 179.270 176.870 -0.106 0.000 1.076 54 L CA 2.023 56.578 54.840 -0.475 0.000 0.749 54 L CB -0.702 41.053 42.059 -0.506 0.000 0.893 54 L HN 0.508 nan 8.230 nan 0.000 0.432 55 W N 0.647 121.826 121.300 -0.202 0.000 2.443 55 W HA -0.078 4.582 4.660 0.000 0.000 0.296 55 W C 2.277 178.706 176.519 -0.150 0.000 1.202 55 W CA 1.014 58.281 57.345 -0.131 0.000 1.312 55 W CB -0.002 29.406 29.460 -0.088 0.000 1.120 55 W HN -0.058 nan 8.180 nan 0.000 0.536 56 I N 0.531 121.094 120.570 -0.010 0.000 2.226 56 I HA -0.307 3.863 4.170 0.000 0.000 0.245 56 I C 2.469 178.212 176.117 -0.623 0.000 1.100 56 I CA 2.007 63.098 61.300 -0.349 0.000 1.374 56 I CB -0.727 37.001 38.000 -0.452 0.000 1.057 56 I HN 0.091 nan 8.210 nan 0.000 0.413 57 E N 1.415 121.346 120.200 -0.449 0.000 2.085 57 E HA -0.276 4.074 4.350 0.000 0.000 0.194 57 E C 2.251 178.652 176.600 -0.332 0.000 0.994 57 E CA 1.504 57.678 56.400 -0.377 0.000 0.801 57 E CB -0.032 29.696 29.700 0.046 0.000 0.743 57 E HN 0.491 nan 8.360 nan 0.000 0.453 58 A N 1.370 123.993 122.820 -0.328 0.000 1.877 58 A HA -0.165 4.155 4.320 0.000 0.000 0.216 58 A C 2.066 179.411 177.584 -0.398 0.000 1.186 58 A CA 1.445 53.286 52.037 -0.326 0.000 0.620 58 A CB -0.350 18.452 19.000 -0.330 0.000 0.822 58 A HN 0.071 nan 8.150 nan 0.000 0.443 59 K N -0.811 119.240 120.400 -0.582 0.000 2.360 59 K HA -0.039 4.281 4.320 0.000 0.000 0.201 59 K C 1.640 178.033 176.600 -0.346 0.000 1.046 59 K CA 0.697 56.663 56.287 -0.534 0.000 0.945 59 K CB -0.399 31.641 32.500 -0.768 0.000 0.750 59 K HN 0.444 nan 8.250 nan 0.000 0.464 60 L N 1.343 122.354 121.223 -0.353 0.000 2.168 60 L HA -0.016 4.324 4.340 0.000 0.000 0.203 60 L C 1.798 178.542 176.870 -0.209 0.000 1.078 60 L CA 1.470 56.149 54.840 -0.269 0.000 0.780 60 L CB -0.176 41.664 42.059 -0.364 0.000 0.939 60 L HN 0.085 nan 8.230 nan 0.000 0.451 61 E N -0.393 119.677 120.200 -0.218 0.000 2.160 61 E HA -0.248 4.102 4.350 0.000 0.000 0.195 61 E C 1.840 178.345 176.600 -0.158 0.000 0.991 61 E CA 1.439 57.732 56.400 -0.178 0.000 0.810 61 E CB -0.112 29.484 29.700 -0.172 0.000 0.742 61 E HN 0.611 nan 8.360 nan 0.000 0.466 62 E N 1.127 121.227 120.200 -0.167 0.000 2.038 62 E HA -0.247 4.103 4.350 0.000 0.000 0.195 62 E C 2.082 178.616 176.600 -0.110 0.000 1.000 62 E CA 1.307 57.627 56.400 -0.134 0.000 0.803 62 E CB -0.130 29.481 29.700 -0.149 0.000 0.750 62 E HN 0.013 nan 8.360 nan 0.000 0.448 63 K N 1.280 121.610 120.400 -0.116 0.000 2.020 63 K HA -0.186 4.134 4.320 0.000 0.000 0.212 63 K C 2.049 178.592 176.600 -0.095 0.000 1.050 63 K CA 1.485 57.717 56.287 -0.092 0.000 0.929 63 K CB -0.434 32.015 32.500 -0.085 0.000 0.714 63 K HN -0.038 nan 8.250 nan 0.000 0.443 64 V N 1.079 120.921 119.914 -0.121 0.000 2.255 64 V HA -0.292 3.828 4.120 0.000 0.000 0.247 64 V C 2.445 178.451 176.094 -0.147 0.000 1.051 64 V CA 2.122 64.333 62.300 -0.149 0.000 1.018 64 V CB -1.113 30.602 31.823 -0.180 0.000 0.641 64 V HN 0.569 nan 8.190 nan 0.000 0.445 65 A N -0.224 122.521 122.820 -0.125 0.000 1.883 65 A HA -0.196 4.125 4.320 0.000 0.000 0.217 65 A C 2.412 179.990 177.584 -0.010 0.000 1.186 65 A CA 2.362 54.353 52.037 -0.077 0.000 0.624 65 A CB -0.857 18.112 19.000 -0.053 0.000 0.822 65 A HN 0.332 nan 8.150 nan 0.000 0.444 66 V N 0.203 120.099 119.914 -0.030 0.000 2.255 66 V HA -0.290 3.830 4.120 0.000 0.000 0.247 66 V C 2.605 178.692 176.094 -0.011 0.000 1.051 66 V CA 2.098 64.388 62.300 -0.017 0.000 1.018 66 V CB -0.849 30.954 31.823 -0.033 0.000 0.641 66 V HN 0.580 nan 8.190 nan 0.000 0.445 67 L N -0.147 121.054 121.223 -0.036 0.000 2.042 67 L HA -0.248 4.092 4.340 0.000 0.000 0.210 67 L C 2.583 179.443 176.870 -0.017 0.000 1.076 67 L CA 2.178 57.000 54.840 -0.030 0.000 0.749 67 L CB -0.689 41.337 42.059 -0.055 0.000 0.893 67 L HN 0.328 nan 8.230 nan 0.000 0.432 68 K N 0.428 120.783 120.400 -0.074 0.000 2.209 68 K HA -0.145 4.175 4.320 0.000 0.000 0.204 68 K C 2.024 178.691 176.600 0.110 0.000 1.048 68 K CA 1.092 57.292 56.287 -0.145 0.000 0.940 68 K CB -0.001 32.242 32.500 -0.429 0.000 0.729 68 K HN 0.283 nan 8.250 nan 0.000 0.451 69 A N 0.913 123.830 122.820 0.162 0.000 2.014 69 A HA -0.049 4.271 4.320 0.000 0.000 0.218 69 A C 1.814 179.434 177.584 0.060 0.000 1.163 69 A CA 0.912 53.016 52.037 0.111 0.000 0.652 69 A CB -0.145 18.849 19.000 -0.010 0.000 0.808 69 A HN 0.292 nan 8.150 nan 0.000 0.449 70 R N -1.366 119.174 120.500 0.067 0.000 2.290 70 R HA 0.292 4.632 4.340 0.000 0.000 0.197 70 R C 1.958 178.316 176.300 0.098 0.000 0.913 70 R CA 0.680 56.814 56.100 0.056 0.000 1.040 70 R CB 0.077 30.393 30.300 0.028 0.000 0.992 70 R HN 0.456 nan 8.270 nan 0.000 0.500 71 A N 0.498 123.416 122.820 0.164 0.000 1.942 71 A HA 0.194 4.514 4.320 0.000 0.000 0.209 71 A C 0.335 178.120 177.584 0.334 0.000 1.214 71 A CA 0.291 52.462 52.037 0.222 0.000 0.686 71 A CB 0.121 19.270 19.000 0.249 0.000 0.871 71 A HN 0.017 nan 8.150 nan 0.000 0.460 72 F N 1.472 121.474 119.950 0.086 0.000 2.380 72 F HA 0.360 4.887 4.527 0.000 0.000 0.325 72 F C 0.776 176.640 175.800 0.106 0.000 1.136 72 F CA -1.394 56.674 58.000 0.113 0.000 1.171 72 F CB 0.527 39.637 39.000 0.184 0.000 1.230 72 F HN 0.396 nan 8.300 nan 0.000 0.554 73 N N -0.184 118.643 118.700 0.211 0.000 2.458 73 N HA 0.190 4.930 4.740 0.000 0.000 0.271 73 N C 0.372 176.001 175.510 0.199 0.000 1.210 73 N CA -0.551 52.583 53.050 0.140 0.000 0.978 73 N CB 0.311 38.837 38.487 0.066 0.000 1.206 73 N HN 0.585 nan 8.380 nan 0.000 0.536 74 E N -0.508 119.767 120.200 0.125 0.000 2.070 74 E HA -0.187 4.163 4.350 0.000 0.000 0.197 74 E C 1.518 178.234 176.600 0.194 0.000 1.004 74 E CA 1.617 58.092 56.400 0.124 0.000 0.805 74 E CB -0.309 29.426 29.700 0.060 0.000 0.744 74 E HN 0.399 nan 8.360 nan 0.000 0.451 75 V N 2.184 122.209 119.914 0.185 0.000 2.343 75 V HA -0.244 3.876 4.120 0.000 0.000 0.247 75 V C 1.806 178.096 176.094 0.327 0.000 1.051 75 V CA 2.004 64.460 62.300 0.259 0.000 1.036 75 V CB -0.457 31.486 31.823 0.200 0.000 0.654 75 V HN 0.195 nan 8.190 nan 0.000 0.451 76 D N -0.619 119.940 120.400 0.265 0.000 2.149 76 D HA -0.125 4.515 4.640 0.000 0.000 0.201 76 D C 1.889 178.484 176.300 0.491 0.000 0.972 76 D CA 0.973 55.148 54.000 0.291 0.000 0.835 76 D CB -0.262 40.550 40.800 0.021 0.000 0.966 76 D HN 0.459 nan 8.370 nan 0.000 0.476 77 F N 1.978 122.146 119.950 0.364 0.000 2.373 77 F HA -0.133 4.394 4.527 0.000 0.000 0.300 77 F C 1.949 177.802 175.800 0.088 0.000 1.080 77 F CA 1.220 59.356 58.000 0.227 0.000 1.417 77 F CB 0.192 39.264 39.000 0.121 0.000 1.070 77 F HN -0.161 nan 8.300 nan 0.000 0.546 78 R N -1.967 118.651 120.500 0.196 0.000 2.225 78 R HA 0.099 4.440 4.340 0.000 0.000 0.194 78 R C 1.154 177.328 176.300 -0.209 0.000 0.957 78 R CA 0.704 56.762 56.100 -0.070 0.000 1.042 78 R CB -0.115 30.038 30.300 -0.245 0.000 1.004 78 R HN 0.375 nan 8.270 nan 0.000 0.509 79 H N -0.255 118.969 119.070 0.258 0.000 3.046 79 H HA 0.321 4.877 4.556 0.000 0.000 0.262 79 H C 0.031 175.397 175.328 0.063 0.000 1.044 79 H CA -0.012 56.147 56.048 0.186 0.000 1.209 79 H CB 1.094 30.951 29.762 0.157 0.000 1.507 79 H HN -0.066 nan 8.280 nan 0.000 0.507 80 K N 1.748 122.294 120.400 0.243 0.000 2.156 80 K HA 0.273 4.593 4.320 0.000 0.000 0.250 80 K C 0.313 177.063 176.600 0.250 0.000 0.955 80 K CA -0.425 56.022 56.287 0.267 0.000 0.855 80 K CB 2.075 34.801 32.500 0.376 0.000 1.101 80 K HN 0.061 nan 8.250 nan 0.000 0.434 81 T N -1.797 112.901 114.554 0.239 0.000 2.847 81 T HA 0.244 4.594 4.350 0.000 0.000 0.279 81 T C 1.281 176.066 174.700 0.142 0.000 0.984 81 T CA -0.366 61.844 62.100 0.183 0.000 0.988 81 T CB 1.364 70.428 68.868 0.327 0.000 1.040 81 T HN 0.560 nan 8.240 nan 0.000 0.528 82 A N 0.046 122.809 122.820 -0.096 0.000 2.076 82 A HA 0.097 4.417 4.320 0.000 0.000 0.220 82 A C 1.669 179.124 177.584 -0.215 0.000 1.160 82 A CA 0.980 52.800 52.037 -0.362 0.000 0.653 82 A CB -1.102 17.575 19.000 -0.540 0.000 0.801 82 A HN 0.796 nan 8.150 nan 0.000 0.455 83 F N -1.610 118.399 119.950 0.099 0.000 2.664 83 F HA 0.341 4.868 4.527 0.000 0.000 0.296 83 F C 1.985 177.879 175.800 0.158 0.000 1.125 83 F CA 0.891 58.956 58.000 0.108 0.000 1.444 83 F CB 0.305 39.333 39.000 0.046 0.000 1.114 83 F HN 0.364 nan 8.300 nan 0.000 0.576 84 G N -0.236 108.785 108.800 0.369 0.000 2.229 84 G HA2 -0.200 3.761 3.960 0.000 0.000 0.189 84 G HA3 -0.200 3.761 3.960 0.000 0.000 0.189 84 G C 0.145 175.152 174.900 0.179 0.000 1.000 84 G CA -0.457 44.782 45.100 0.230 0.000 0.663 84 G HN 0.314 nan 8.290 nan 0.000 0.493 85 E N 0.871 121.205 120.200 0.223 0.000 2.425 85 E HA 0.335 4.685 4.350 0.000 0.000 0.258 85 E C -0.349 176.324 176.600 0.120 0.000 1.151 85 E CA 0.111 56.611 56.400 0.166 0.000 0.958 85 E CB 0.747 30.579 29.700 0.221 0.000 0.968 85 E HN 0.226 nan 8.360 nan 0.000 0.451 86 D N 0.781 121.215 120.400 0.055 0.000 2.428 86 D HA 0.142 4.782 4.640 0.000 0.000 0.221 86 D C 0.635 176.879 176.300 -0.093 0.000 1.123 86 D CA -0.101 53.897 54.000 -0.003 0.000 0.869 86 D CB 0.984 41.774 40.800 -0.017 0.000 1.032 86 D HN 0.513 nan 8.370 nan 0.000 0.506 87 A N 5.398 128.122 122.820 -0.159 0.000 1.906 87 A HA -0.298 4.022 4.320 0.000 0.000 0.222 87 A C 2.045 179.323 177.584 -0.510 0.000 1.282 87 A CA 2.133 53.955 52.037 -0.359 0.000 0.675 87 A CB -0.530 18.112 19.000 -0.597 0.000 0.838 87 A HN 0.683 nan 8.150 nan 0.000 0.469 88 K N -0.616 119.356 120.400 -0.714 0.000 2.152 88 K HA -0.141 4.179 4.320 0.000 0.000 0.206 88 K C 2.204 178.723 176.600 -0.135 0.000 1.048 88 K CA 1.592 57.673 56.287 -0.343 0.000 0.933 88 K CB -0.177 32.270 32.500 -0.088 0.000 0.721 88 K HN 0.532 nan 8.250 nan 0.000 0.447 89 S N 0.263 115.886 115.700 -0.127 0.000 2.345 89 S HA -0.124 4.346 4.470 0.000 0.000 0.220 89 S C 1.973 176.520 174.600 -0.090 0.000 1.031 89 S CA 1.385 59.540 58.200 -0.075 0.000 0.996 89 S CB -0.301 62.870 63.200 -0.049 0.000 0.882 89 S HN 0.121 nan 8.310 nan 0.000 0.445 90 V N 2.349 122.191 119.914 -0.121 0.000 2.252 90 V HA -0.200 3.921 4.120 0.000 0.000 0.249 90 V C 2.296 178.281 176.094 -0.182 0.000 1.056 90 V CA 1.874 64.066 62.300 -0.179 0.000 1.022 90 V CB -0.866 30.738 31.823 -0.365 0.000 0.641 90 V HN 0.337 nan 8.190 nan 0.000 0.445 91 L N 0.800 121.936 121.223 -0.144 0.000 1.963 91 L HA -0.260 4.080 4.340 0.000 0.000 0.220 91 L C 2.238 179.011 176.870 -0.161 0.000 1.076 91 L CA 2.552 57.309 54.840 -0.138 0.000 0.772 91 L CB -1.018 41.050 42.059 0.015 0.000 0.892 91 L HN 0.355 nan 8.230 nan 0.000 0.435 92 D N -0.384 119.961 120.400 -0.091 0.000 2.158 92 D HA -0.170 4.470 4.640 0.000 0.000 0.197 92 D C 2.067 178.311 176.300 -0.093 0.000 0.995 92 D CA 1.472 55.426 54.000 -0.076 0.000 0.846 92 D CB -0.715 40.061 40.800 -0.041 0.000 0.941 92 D HN 0.598 nan 8.370 nan 0.000 0.456 93 G N -0.107 108.635 108.800 -0.096 0.000 2.394 93 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 93 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 93 G C 1.703 176.539 174.900 -0.106 0.000 1.176 93 G CA 1.218 46.270 45.100 -0.081 0.000 0.786 93 G HN 0.233 nan 8.290 nan 0.000 0.533 94 T N 1.061 115.515 114.554 -0.168 0.000 2.788 94 T HA -0.100 4.250 4.350 0.000 0.000 0.268 94 T C 2.537 177.092 174.700 -0.241 0.000 1.044 94 T CA 1.210 63.176 62.100 -0.223 0.000 1.139 94 T CB -0.186 68.420 68.868 -0.437 0.000 0.867 94 T HN 0.063 nan 8.240 nan 0.000 0.454 95 V N 1.706 121.471 119.914 -0.248 0.000 2.307 95 V HA -0.135 3.985 4.120 0.000 0.000 0.245 95 V C 2.929 178.945 176.094 -0.130 0.000 1.045 95 V CA 1.619 63.795 62.300 -0.207 0.000 1.024 95 V CB -1.276 30.438 31.823 -0.181 0.000 0.651 95 V HN 0.519 nan 8.190 nan 0.000 0.449 96 A N -0.144 122.616 122.820 -0.101 0.000 1.883 96 A HA -0.315 4.005 4.320 0.000 0.000 0.217 96 A C 2.330 179.879 177.584 -0.058 0.000 1.186 96 A CA 2.452 54.448 52.037 -0.067 0.000 0.624 96 A CB -0.554 18.415 19.000 -0.053 0.000 0.822 96 A HN 0.528 nan 8.150 nan 0.000 0.444 97 K N -1.379 118.983 120.400 -0.062 0.000 2.032 97 K HA -0.205 4.115 4.320 0.000 0.000 0.209 97 K C 2.074 178.649 176.600 -0.041 0.000 1.048 97 K CA 1.954 58.216 56.287 -0.041 0.000 0.927 97 K CB -0.243 32.236 32.500 -0.035 0.000 0.712 97 K HN 0.420 nan 8.250 nan 0.000 0.441 98 M N 1.484 121.041 119.600 -0.071 0.000 2.117 98 M HA -0.125 4.355 4.480 0.000 0.000 0.262 98 M C 1.149 177.419 176.300 -0.050 0.000 1.065 98 M CA 1.720 56.979 55.300 -0.067 0.000 1.114 98 M CB -0.313 32.212 32.600 -0.125 0.000 1.361 98 M HN 0.111 nan 8.290 nan 0.000 0.408 99 N N 0.282 118.947 118.700 -0.057 0.000 2.520 99 N HA 0.005 4.745 4.740 0.000 0.000 0.185 99 N C 1.409 176.904 175.510 -0.026 0.000 1.068 99 N CA 1.226 54.251 53.050 -0.043 0.000 0.911 99 N CB -0.228 38.230 38.487 -0.047 0.000 0.961 99 N HN 0.563 nan 8.380 nan 0.000 0.446 100 A N 0.751 123.558 122.820 -0.022 0.000 2.030 100 A HA 0.363 4.684 4.320 0.000 0.000 0.215 100 A C 1.163 178.748 177.584 0.001 0.000 1.164 100 A CA 0.168 52.199 52.037 -0.010 0.000 0.697 100 A CB -0.268 18.726 19.000 -0.010 0.000 0.827 100 A HN 0.217 nan 8.150 nan 0.000 0.457 101 A N 0.869 123.690 122.820 0.003 0.000 2.608 101 A HA 0.177 4.497 4.320 0.000 0.000 0.239 101 A C 1.058 178.656 177.584 0.024 0.000 1.018 101 A CA 0.403 52.451 52.037 0.020 0.000 0.766 101 A CB 0.259 19.271 19.000 0.021 0.000 0.928 101 A HN 0.349 nan 8.150 nan 0.000 0.512 102 K N 1.341 121.765 120.400 0.039 0.000 2.305 102 K HA 0.063 4.383 4.320 0.000 0.000 0.199 102 K C -0.082 176.552 176.600 0.056 0.000 1.047 102 K CA 1.315 57.627 56.287 0.042 0.000 0.976 102 K CB -0.286 32.242 32.500 0.046 0.000 0.765 102 K HN 0.963 nan 8.250 nan 0.000 0.474 103 D N -1.507 118.936 120.400 0.071 0.000 2.768 103 D HA 0.077 4.717 4.640 0.000 0.000 0.327 103 D C 0.497 176.813 176.300 0.025 0.000 1.302 103 D CA -0.844 53.202 54.000 0.075 0.000 0.897 103 D CB 0.637 41.544 40.800 0.178 0.000 1.420 103 D HN -0.122 nan 8.370 nan 0.000 0.494 104 K N -0.507 119.841 120.400 -0.087 0.000 2.148 104 K HA -0.064 4.256 4.320 0.000 0.000 0.204 104 K C 1.120 177.579 176.600 -0.236 0.000 1.050 104 K CA 0.748 56.898 56.287 -0.228 0.000 0.942 104 K CB -0.368 31.880 32.500 -0.420 0.000 0.724 104 K HN 0.511 nan 8.250 nan 0.000 0.446 105 W N 2.275 123.603 121.300 0.046 0.000 2.363 105 W HA -0.052 4.609 4.660 0.000 0.000 0.296 105 W C 2.357 178.912 176.519 0.060 0.000 1.212 105 W CA 1.101 58.479 57.345 0.055 0.000 1.260 105 W CB -0.125 29.355 29.460 0.033 0.000 1.131 105 W HN 0.275 nan 8.180 nan 0.000 0.530 106 E N 0.392 120.731 120.200 0.233 0.000 2.046 106 E HA -0.146 4.204 4.350 0.000 0.000 0.190 106 E C 2.354 179.024 176.600 0.117 0.000 0.982 106 E CA 1.134 57.625 56.400 0.152 0.000 0.800 106 E CB -0.263 29.505 29.700 0.112 0.000 0.756 106 E HN 0.137 nan 8.360 nan 0.000 0.449 107 A N 1.945 124.813 122.820 0.080 0.000 1.908 107 A HA -0.291 4.029 4.320 0.000 0.000 0.218 107 A C 2.039 179.690 177.584 0.111 0.000 1.181 107 A CA 2.071 54.147 52.037 0.064 0.000 0.627 107 A CB -0.831 18.182 19.000 0.022 0.000 0.818 107 A HN 0.564 nan 8.150 nan 0.000 0.445 108 E N -0.176 120.087 120.200 0.106 0.000 2.110 108 E HA -0.189 4.161 4.350 0.000 0.000 0.193 108 E C 2.016 178.766 176.600 0.251 0.000 0.988 108 E CA 1.789 58.277 56.400 0.147 0.000 0.804 108 E CB -0.483 29.279 29.700 0.103 0.000 0.745 108 E HN 0.480 nan 8.360 nan 0.000 0.458 109 K N 1.629 122.184 120.400 0.259 0.000 2.057 109 K HA -0.063 4.257 4.320 0.000 0.000 0.207 109 K C 2.015 178.760 176.600 0.241 0.000 1.049 109 K CA 1.653 58.105 56.287 0.275 0.000 0.931 109 K CB -1.010 31.587 32.500 0.162 0.000 0.714 109 K HN 0.298 nan 8.250 nan 0.000 0.440 110 I N -0.266 120.419 120.570 0.191 0.000 2.163 110 I HA -0.241 3.929 4.170 0.000 0.000 0.240 110 I C 2.805 179.069 176.117 0.245 0.000 1.081 110 I CA 1.366 62.768 61.300 0.169 0.000 1.353 110 I CB -0.293 37.757 38.000 0.083 0.000 1.054 110 I HN 0.498 nan 8.210 nan 0.000 0.407 111 H N 1.599 120.748 119.070 0.133 0.000 2.267 111 H HA -0.144 4.412 4.556 0.000 0.000 0.297 111 H C 2.287 177.756 175.328 0.234 0.000 1.080 111 H CA 2.023 58.164 56.048 0.156 0.000 1.278 111 H CB -0.313 29.499 29.762 0.083 0.000 1.365 111 H HN 0.237 nan 8.280 nan 0.000 0.489 112 I N -0.105 120.678 120.570 0.356 0.000 2.208 112 I HA -0.216 3.954 4.170 0.000 0.000 0.245 112 I C 2.833 179.119 176.117 0.282 0.000 1.097 112 I CA 1.253 62.696 61.300 0.240 0.000 1.363 112 I CB -0.609 37.483 38.000 0.152 0.000 1.051 112 I HN 0.304 nan 8.210 nan 0.000 0.413 113 G N 0.618 109.604 108.800 0.311 0.000 2.418 113 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 113 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 113 G C 1.579 176.672 174.900 0.321 0.000 1.158 113 G CA 0.469 45.729 45.100 0.267 0.000 0.771 113 G HN 0.315 nan 8.290 nan 0.000 0.545 114 F N 1.910 122.011 119.950 0.252 0.000 2.065 114 F HA -0.089 4.438 4.527 0.000 0.000 0.298 114 F C 2.855 178.915 175.800 0.434 0.000 1.112 114 F CA 1.789 59.989 58.000 0.333 0.000 1.212 114 F CB -0.311 38.803 39.000 0.191 0.000 0.975 114 F HN 0.008 nan 8.300 nan 0.000 0.476 115 R N -0.065 120.633 120.500 0.331 0.000 2.083 115 R HA -0.213 4.127 4.340 0.000 0.000 0.237 115 R C 2.267 178.632 176.300 0.109 0.000 1.137 115 R CA 2.004 58.278 56.100 0.291 0.000 0.951 115 R CB -0.745 29.760 30.300 0.342 0.000 0.851 115 R HN 0.479 nan 8.270 nan 0.000 0.434 116 Q N -0.403 119.455 119.800 0.097 0.000 2.170 116 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 116 Q C 1.963 177.927 176.000 -0.060 0.000 0.976 116 Q CA 1.593 57.409 55.803 0.022 0.000 0.858 116 Q CB 0.029 28.790 28.738 0.039 0.000 0.907 116 Q HN 0.389 nan 8.270 nan 0.000 0.433 117 A N -0.750 122.005 122.820 -0.108 0.000 1.956 117 A HA -0.008 4.312 4.320 0.000 0.000 0.212 117 A C 0.983 178.224 177.584 -0.573 0.000 1.188 117 A CA 0.442 52.267 52.037 -0.353 0.000 0.675 117 A CB -0.058 18.676 19.000 -0.444 0.000 0.845 117 A HN 0.347 nan 8.150 nan 0.000 0.455 118 Y N 0.057 120.229 120.300 -0.213 0.000 2.507 118 Y HA 0.282 4.832 4.550 0.000 0.000 0.254 118 Y C 0.757 176.355 175.900 -0.504 0.000 1.171 118 Y CA -0.402 57.537 58.100 -0.269 0.000 1.238 118 Y CB 0.166 38.429 38.460 -0.328 0.000 1.148 118 Y HN 0.085 nan 8.280 nan 0.000 0.525 119 K N 2.671 122.755 120.400 -0.528 0.000 2.484 119 K HA 0.050 4.370 4.320 0.000 0.000 0.280 119 K C -2.577 173.634 176.600 -0.648 0.000 1.013 119 K CA -1.599 54.090 56.287 -0.995 0.000 1.029 119 K CB 0.405 32.610 32.500 -0.493 0.000 0.902 119 K HN -0.046 nan 8.250 nan 0.000 0.481 120 P HA -0.076 nan 4.420 nan 0.000 0.269 120 P C -2.267 174.867 177.300 -0.278 0.000 1.211 120 P CA -0.804 62.076 63.100 -0.368 0.000 0.781 120 P CB 0.182 31.714 31.700 -0.281 0.000 0.877 121 P HA 0.015 nan 4.420 nan 0.000 0.259 121 P C 0.626 177.759 177.300 -0.277 0.000 1.480 121 P CA 0.475 63.427 63.100 -0.247 0.000 0.842 121 P CB -0.157 31.414 31.700 -0.216 0.000 1.513 122 I N -0.448 119.984 120.570 -0.231 0.000 2.201 122 I HA 0.058 4.228 4.170 0.000 0.000 0.233 122 I C 1.637 177.698 176.117 -0.093 0.000 1.067 122 I CA 0.741 61.950 61.300 -0.152 0.000 1.354 122 I CB -0.885 37.080 38.000 -0.060 0.000 1.108 122 I HN 0.125 nan 8.210 nan 0.000 0.411 123 M N 1.544 121.126 119.600 -0.031 0.000 2.314 123 M HA 0.309 4.789 4.480 0.000 0.000 0.342 123 M C -2.358 173.947 176.300 0.008 0.000 1.171 123 M CA -1.447 53.902 55.300 0.083 0.000 1.098 123 M CB 1.627 34.383 32.600 0.261 0.000 1.559 123 M HN -0.221 nan 8.290 nan 0.000 0.459 124 P HA -0.059 nan 4.420 nan 0.000 0.266 124 P C 0.758 178.149 177.300 0.152 0.000 1.195 124 P CA -0.252 62.872 63.100 0.040 0.000 0.768 124 P CB 0.436 32.232 31.700 0.159 0.000 0.838 125 V N 1.062 121.028 119.914 0.086 0.000 2.332 125 V HA -0.288 3.832 4.120 0.000 0.000 0.248 125 V C 1.672 177.873 176.094 0.178 0.000 1.055 125 V CA 1.921 64.313 62.300 0.154 0.000 1.038 125 V CB -1.271 30.608 31.823 0.093 0.000 0.651 125 V HN 0.386 nan 8.190 nan 0.000 0.450 126 N N 0.191 118.941 118.700 0.082 0.000 2.061 126 N HA -0.192 4.548 4.740 0.000 0.000 0.193 126 N C 1.806 177.299 175.510 -0.029 0.000 1.030 126 N CA 2.548 55.582 53.050 -0.025 0.000 0.856 126 N CB -0.588 37.803 38.487 -0.161 0.000 1.023 126 N HN 0.727 nan 8.380 nan 0.000 0.424 127 Y N -0.228 120.145 120.300 0.122 0.000 2.220 127 Y HA -0.092 4.459 4.550 0.000 0.000 0.291 127 Y C 2.252 178.267 175.900 0.192 0.000 1.129 127 Y CA 0.590 58.769 58.100 0.132 0.000 1.161 127 Y CB -0.533 38.011 38.460 0.139 0.000 0.997 127 Y HN -0.051 nan 8.280 nan 0.000 0.522 128 F N 0.652 120.770 119.950 0.280 0.000 2.065 128 F HA -0.269 4.258 4.527 0.000 0.000 0.298 128 F C 1.864 177.810 175.800 0.244 0.000 1.112 128 F CA 1.675 59.837 58.000 0.271 0.000 1.212 128 F CB -0.616 38.466 39.000 0.138 0.000 0.975 128 F HN -0.085 nan 8.300 nan 0.000 0.476 129 L N -0.353 120.947 121.223 0.128 0.000 2.201 129 L HA -0.156 4.184 4.340 0.000 0.000 0.212 129 L C 2.031 178.881 176.870 -0.035 0.000 1.105 129 L CA 1.342 56.186 54.840 0.006 0.000 0.775 129 L CB -0.815 41.298 42.059 0.090 0.000 0.913 129 L HN 0.144 nan 8.230 nan 0.000 0.440 130 D N 0.386 120.785 120.400 -0.001 0.000 2.178 130 D HA -0.115 4.525 4.640 0.000 0.000 0.202 130 D C 2.068 178.324 176.300 -0.074 0.000 0.974 130 D CA 1.276 55.260 54.000 -0.027 0.000 0.841 130 D CB 0.135 40.930 40.800 -0.008 0.000 0.953 130 D HN 0.202 nan 8.370 nan 0.000 0.478 131 G N 0.304 109.049 108.800 -0.091 0.000 2.394 131 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 131 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 131 G C 1.583 176.307 174.900 -0.294 0.000 1.176 131 G CA 0.334 45.283 45.100 -0.250 0.000 0.786 131 G HN 0.164 nan 8.290 nan 0.000 0.533 132 E N 0.405 120.459 120.200 -0.244 0.000 2.114 132 E HA -0.203 4.147 4.350 0.000 0.000 0.199 132 E C 2.416 178.955 176.600 -0.101 0.000 1.008 132 E CA 1.046 57.352 56.400 -0.156 0.000 0.810 132 E CB -0.300 29.337 29.700 -0.104 0.000 0.739 132 E HN 0.520 nan 8.360 nan 0.000 0.456 133 R N 0.687 121.131 120.500 -0.093 0.000 2.083 133 R HA -0.194 4.146 4.340 0.000 0.000 0.237 133 R C 2.242 178.491 176.300 -0.086 0.000 1.137 133 R CA 1.956 58.017 56.100 -0.066 0.000 0.951 133 R CB -0.050 30.217 30.300 -0.055 0.000 0.851 133 R HN 0.207 nan 8.270 nan 0.000 0.434 134 Q N -0.028 119.693 119.800 -0.132 0.000 2.123 134 Q HA -0.003 4.337 4.340 0.000 0.000 0.196 134 Q C 2.336 178.229 176.000 -0.178 0.000 0.958 134 Q CA 1.145 56.864 55.803 -0.140 0.000 0.841 134 Q CB 0.083 28.729 28.738 -0.153 0.000 0.915 134 Q HN 0.353 nan 8.270 nan 0.000 0.455 135 L N -0.079 120.966 121.223 -0.296 0.000 1.994 135 L HA -0.118 4.222 4.340 0.000 0.000 0.208 135 L C 2.433 179.179 176.870 -0.206 0.000 1.071 135 L CA 1.312 55.915 54.840 -0.395 0.000 0.745 135 L CB -0.960 40.610 42.059 -0.815 0.000 0.892 135 L HN 0.355 nan 8.230 nan 0.000 0.431 136 G N -0.744 108.005 108.800 -0.085 0.000 2.442 136 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 136 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 136 G C 1.570 176.501 174.900 0.052 0.000 1.141 136 G CA 1.359 46.564 45.100 0.175 0.000 0.763 136 G HN 0.300 nan 8.290 nan 0.000 0.554 137 T N 0.381 114.929 114.554 -0.010 0.000 2.746 137 T HA -0.111 4.239 4.350 0.000 0.000 0.267 137 T C 2.450 177.136 174.700 -0.024 0.000 1.039 137 T CA 1.502 63.588 62.100 -0.022 0.000 1.142 137 T CB -0.095 68.750 68.868 -0.039 0.000 0.866 137 T HN 0.249 nan 8.240 nan 0.000 0.444 138 R N 1.027 121.506 120.500 -0.034 0.000 2.062 138 R HA 0.061 4.401 4.340 0.000 0.000 0.231 138 R C 2.224 178.516 176.300 -0.014 0.000 1.136 138 R CA 1.077 57.158 56.100 -0.032 0.000 0.948 138 R CB -1.247 29.023 30.300 -0.051 0.000 0.845 138 R HN 0.314 nan 8.270 nan 0.000 0.430 139 L N 0.382 121.615 121.223 0.018 0.000 2.021 139 L HA -0.198 4.142 4.340 0.000 0.000 0.215 139 L C 2.095 178.958 176.870 -0.012 0.000 1.074 139 L CA 2.135 56.992 54.840 0.030 0.000 0.760 139 L CB -0.529 41.603 42.059 0.123 0.000 0.889 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 M N -1.150 118.444 119.600 -0.010 0.000 2.086 140 M HA -0.232 4.248 4.480 0.000 0.000 0.261 140 M C 2.158 178.432 176.300 -0.043 0.000 1.067 140 M CA 1.985 57.264 55.300 -0.036 0.000 1.116 140 M CB -0.604 31.974 32.600 -0.036 0.000 1.348 140 M HN 0.295 nan 8.290 nan 0.000 0.407 141 E N 0.549 120.729 120.200 -0.034 0.000 2.097 141 E HA -0.212 4.138 4.350 0.000 0.000 0.196 141 E C 1.986 178.566 176.600 -0.032 0.000 1.000 141 E CA 1.258 57.638 56.400 -0.032 0.000 0.804 141 E CB -0.240 29.444 29.700 -0.027 0.000 0.740 141 E HN 0.505 nan 8.360 nan 0.000 0.454 142 L N -0.100 121.100 121.223 -0.037 0.000 2.131 142 L HA -0.083 4.257 4.340 0.000 0.000 0.206 142 L C 2.557 179.387 176.870 -0.067 0.000 1.087 142 L CA 0.795 55.608 54.840 -0.046 0.000 0.767 142 L CB -0.210 41.818 42.059 -0.052 0.000 0.917 142 L HN 0.015 nan 8.230 nan 0.000 0.441 143 R N 0.134 120.588 120.500 -0.076 0.000 2.073 143 R HA -0.053 4.287 4.340 0.000 0.000 0.229 143 R C 1.522 177.838 176.300 0.027 0.000 1.120 143 R CA 1.096 57.154 56.100 -0.071 0.000 0.967 143 R CB -0.190 30.069 30.300 -0.068 0.000 0.862 143 R HN 0.367 nan 8.270 nan 0.000 0.436 144 N N 0.911 119.603 118.700 -0.013 0.000 2.515 144 N HA -0.045 4.695 4.740 0.000 0.000 0.191 144 N C -0.184 175.323 175.510 -0.005 0.000 1.182 144 N CA 0.225 53.250 53.050 -0.042 0.000 0.879 144 N CB 0.082 38.480 38.487 -0.149 0.000 0.984 144 N HN 0.054 nan 8.380 nan 0.000 0.453 145 L N 1.990 123.219 121.223 0.010 0.000 2.281 145 L HA 0.217 4.557 4.340 0.000 0.000 0.285 145 L C -0.028 176.863 176.870 0.035 0.000 1.074 145 L CA 0.015 54.865 54.840 0.016 0.000 0.817 145 L CB 0.106 42.168 42.059 0.005 0.000 1.168 145 L HN 0.114 nan 8.230 nan 0.000 0.434 146 N N 3.825 122.556 118.700 0.052 0.000 2.714 146 N HA -0.338 4.402 4.740 0.000 0.000 0.253 146 N C 0.674 176.210 175.510 0.043 0.000 1.024 146 N CA 1.158 54.247 53.050 0.065 0.000 0.726 146 N CB -1.436 37.081 38.487 0.050 0.000 0.908 146 N HN 0.790 nan 8.380 nan 0.000 0.542 147 Y N 0.018 120.218 120.300 -0.168 0.000 2.193 147 Y HA -0.237 4.313 4.550 0.000 0.000 0.285 147 Y C 1.492 177.134 175.900 -0.430 0.000 1.166 147 Y CA 1.919 59.792 58.100 -0.378 0.000 1.181 147 Y CB -0.142 37.933 38.460 -0.642 0.000 0.976 147 Y HN 0.426 nan 8.280 nan 0.000 0.520 148 Y N -1.230 119.108 120.300 0.064 0.000 2.458 148 Y HA 0.089 4.639 4.550 0.000 0.000 0.256 148 Y C 1.684 177.577 175.900 -0.011 0.000 1.159 148 Y CA -0.165 57.930 58.100 -0.009 0.000 1.261 148 Y CB -0.092 38.403 38.460 0.058 0.000 1.119 148 Y HN 0.027 nan 8.280 nan 0.000 0.524 149 D N 0.474 120.932 120.400 0.096 0.000 2.103 149 D HA -0.132 4.508 4.640 0.000 0.000 0.190 149 D C 0.615 176.944 176.300 0.049 0.000 0.997 149 D CA 1.535 55.578 54.000 0.071 0.000 0.833 149 D CB -0.432 40.400 40.800 0.052 0.000 0.961 149 D HN 0.049 nan 8.370 nan 0.000 0.447 150 T N 3.614 118.183 114.554 0.024 0.000 2.784 150 T HA 0.181 4.531 4.350 0.000 0.000 0.291 150 T C -2.188 172.525 174.700 0.021 0.000 0.942 150 T CA -1.072 61.043 62.100 0.026 0.000 1.161 150 T CB 1.038 69.928 68.868 0.036 0.000 0.885 150 T HN 0.089 nan 8.240 nan 0.000 0.534 151 P HA 0.125 nan 4.420 nan 0.000 0.269 151 P C 1.097 178.408 177.300 0.017 0.000 1.209 151 P CA -0.367 62.747 63.100 0.023 0.000 0.776 151 P CB 0.907 32.619 31.700 0.019 0.000 0.876 152 L N 1.037 122.270 121.223 0.016 0.000 2.051 152 L HA -0.280 4.061 4.340 0.000 0.000 0.214 152 L C 2.369 179.246 176.870 0.011 0.000 1.076 152 L CA 1.860 56.708 54.840 0.013 0.000 0.758 152 L CB -0.869 41.197 42.059 0.012 0.000 0.890 152 L HN 0.351 nan 8.230 nan 0.000 0.433 153 E N 0.038 120.241 120.200 0.006 0.000 2.049 153 E HA -0.281 4.069 4.350 0.000 0.000 0.198 153 E C 1.999 178.600 176.600 0.001 0.000 1.007 153 E CA 1.631 58.031 56.400 0.000 0.000 0.809 153 E CB -0.224 29.474 29.700 -0.002 0.000 0.749 153 E HN 0.396 nan 8.360 nan 0.000 0.450 154 E N 0.168 120.371 120.200 0.005 0.000 2.047 154 E HA -0.116 4.234 4.350 0.000 0.000 0.191 154 E C 1.864 178.472 176.600 0.013 0.000 0.987 154 E CA 0.500 56.902 56.400 0.003 0.000 0.799 154 E CB -0.354 29.352 29.700 0.009 0.000 0.752 154 E HN 0.191 nan 8.360 nan 0.000 0.449 155 L N 1.011 122.255 121.223 0.036 0.000 2.043 155 L HA -0.173 4.167 4.340 0.000 0.000 0.212 155 L C 2.120 179.032 176.870 0.069 0.000 1.075 155 L CA 1.911 56.797 54.840 0.076 0.000 0.752 155 L CB -0.465 41.626 42.059 0.054 0.000 0.891 155 L HN 0.063 nan 8.230 nan 0.000 0.432 156 R N -0.615 119.906 120.500 0.035 0.000 2.081 156 R HA -0.164 4.176 4.340 0.000 0.000 0.235 156 R C 2.245 178.546 176.300 0.002 0.000 1.131 156 R CA 1.732 57.848 56.100 0.027 0.000 0.960 156 R CB -0.298 30.010 30.300 0.013 0.000 0.856 156 R HN 0.396 nan 8.270 nan 0.000 0.436 157 K N 0.652 121.040 120.400 -0.020 0.000 2.002 157 K HA -0.202 4.118 4.320 0.000 0.000 0.209 157 K C 2.248 178.780 176.600 -0.114 0.000 1.048 157 K CA 1.750 58.003 56.287 -0.056 0.000 0.930 157 K CB -0.122 32.343 32.500 -0.058 0.000 0.714 157 K HN 0.240 nan 8.250 nan 0.000 0.438 158 Q N 0.359 120.068 119.800 -0.151 0.000 2.077 158 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 158 Q C 2.227 177.979 176.000 -0.414 0.000 0.989 158 Q CA 1.544 57.110 55.803 -0.394 0.000 0.853 158 Q CB -0.230 28.283 28.738 -0.374 0.000 0.907 158 Q HN 0.099 nan 8.270 nan 0.000 0.418 159 R N 0.443 120.908 120.500 -0.059 0.000 2.120 159 R HA -0.077 4.263 4.340 0.000 0.000 0.234 159 R C 0.904 177.224 176.300 0.034 0.000 1.123 159 R CA 1.560 57.733 56.100 0.122 0.000 0.975 159 R CB -0.670 29.750 30.300 0.200 0.000 0.866 159 R HN 0.411 nan 8.270 nan 0.000 0.446 160 G N -0.093 108.693 108.800 -0.023 0.000 2.182 160 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 160 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 160 G C 0.077 174.984 174.900 0.011 0.000 1.042 160 G CA 0.269 45.353 45.100 -0.026 0.000 0.775 160 G HN 0.637 nan 8.290 nan 0.000 0.501 161 V N -2.503 117.425 119.914 0.024 0.000 3.003 161 V HA 0.716 4.836 4.120 0.000 0.000 0.305 161 V C 0.937 177.039 176.094 0.013 0.000 1.078 161 V CA -0.659 61.658 62.300 0.029 0.000 1.083 161 V CB 1.545 33.389 31.823 0.035 0.000 1.039 161 V HN 0.512 nan 8.190 nan 0.000 0.481 162 R N 2.868 123.375 120.500 0.012 0.000 2.230 162 R HA 0.457 4.797 4.340 0.000 0.000 0.337 162 R C -1.043 175.263 176.300 0.010 0.000 1.063 162 R CA -0.513 55.591 56.100 0.006 0.000 0.935 162 R CB 0.862 31.165 30.300 0.005 0.000 1.121 162 R HN 0.779 nan 8.270 nan 0.000 0.486 163 V N 5.964 125.883 119.914 0.009 0.000 2.493 163 V HA -0.044 4.076 4.120 0.000 0.000 0.292 163 V C 1.287 177.395 176.094 0.022 0.000 1.016 163 V CA 0.088 62.395 62.300 0.012 0.000 1.097 163 V CB 1.207 33.032 31.823 0.002 0.000 0.947 163 V HN 0.651 nan 8.190 nan 0.000 0.479 164 V N 3.596 123.533 119.914 0.038 0.000 2.795 164 V HA 0.149 4.270 4.120 0.000 0.000 0.243 164 V C 0.398 176.571 176.094 0.133 0.000 1.069 164 V CA 0.977 63.315 62.300 0.062 0.000 1.089 164 V CB -0.234 31.620 31.823 0.052 0.000 0.756 164 V HN 1.021 nan 8.190 nan 0.000 0.471 165 H N -0.971 118.098 119.070 -0.002 0.000 3.123 165 H HA 0.615 5.171 4.556 0.000 0.000 0.346 165 H C -1.654 173.675 175.328 0.001 0.000 1.138 165 H CA -0.648 55.400 56.048 -0.001 0.000 1.273 165 H CB 1.013 30.774 29.762 -0.002 0.000 1.926 165 H HN 0.048 nan 8.280 nan 0.000 0.524 166 L N 4.541 125.374 121.223 -0.650 0.000 2.385 166 L HA 0.508 4.849 4.340 0.000 0.000 0.273 166 L C -0.877 175.617 176.870 -0.626 0.000 0.990 166 L CA -0.644 53.922 54.840 -0.458 0.000 0.821 166 L CB 2.186 44.118 42.059 -0.212 0.000 1.279 166 L HN 0.653 nan 8.230 nan 0.000 0.412 167 Q N 2.563 122.154 119.800 -0.348 0.000 2.269 167 Q HA 0.548 4.888 4.340 0.000 0.000 0.263 167 Q C -1.641 174.320 176.000 -0.064 0.000 0.983 167 Q CA -0.296 55.407 55.803 -0.167 0.000 0.777 167 Q CB 2.292 31.027 28.738 -0.005 0.000 1.273 167 Q HN 0.554 nan 8.270 nan 0.000 0.440 168 S N 4.469 120.144 115.700 -0.043 0.000 2.706 168 S HA 0.525 4.995 4.470 0.000 0.000 0.270 168 S C -2.128 172.466 174.600 -0.011 0.000 1.163 168 S CA -0.815 57.372 58.200 -0.022 0.000 1.042 168 S CB 0.815 63.999 63.200 -0.027 0.000 1.079 168 S HN 0.790 nan 8.310 nan 0.000 0.474 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.101 63.100 0.001 0.000 0.800 169 P CB 0.000 31.703 31.700 0.006 0.000 0.726