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 3mfn_1_A DATA FIRST_RESID 9 DATA SEQUENCE AQEAVIEAKR YLNNAKDILR DKGGKEDGFY QDSKYVKXAG HTAYSGVLFA DATA SEQUENCE LDHYFGKKTK GRKDVDWYKS NLAQQDKKIL NTFVSVYEQL HLVXAYDGVG DATA SEQUENCE DAEVVKLGFQ RAEIIIDWVE RRLAA 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.627 177.584 0.072 0.000 1.274 9 A CA 0.000 52.078 52.037 0.069 0.000 0.836 9 A CB 0.000 19.027 19.000 0.045 0.000 0.831 10 Q N 0.805 120.631 119.800 0.043 0.000 2.222 10 Q HA 0.142 4.482 4.340 0.000 0.000 0.206 10 Q C 0.988 176.995 176.000 0.012 0.000 0.877 10 Q CA 0.788 56.608 55.803 0.030 0.000 0.958 10 Q CB 0.059 28.805 28.738 0.014 0.000 1.075 10 Q HN 0.769 nan 8.270 nan 0.000 0.483 11 E N -1.495 118.715 120.200 0.017 0.000 2.526 11 E HA -0.007 4.343 4.350 0.000 0.000 0.198 11 E C 1.110 177.719 176.600 0.014 0.000 1.091 11 E CA 0.541 56.947 56.400 0.010 0.000 0.880 11 E CB 0.019 29.727 29.700 0.013 0.000 0.873 11 E HN 0.203 nan 8.360 nan 0.000 0.527 12 A N 1.618 124.443 122.820 0.009 0.000 1.927 12 A HA -0.190 4.130 4.320 0.000 0.000 0.220 12 A C 2.429 180.037 177.584 0.039 0.000 1.185 12 A CA 1.750 53.779 52.037 -0.013 0.000 0.639 12 A CB -0.878 17.998 19.000 -0.207 0.000 0.820 12 A HN 0.237 nan 8.150 nan 0.000 0.451 13 V N -0.405 119.514 119.914 0.009 0.000 2.343 13 V HA -0.267 3.853 4.120 0.000 0.000 0.247 13 V C 2.393 178.480 176.094 -0.013 0.000 1.051 13 V CA 2.111 64.411 62.300 0.001 0.000 1.036 13 V CB -0.687 31.125 31.823 -0.018 0.000 0.654 13 V HN 0.536 nan 8.190 nan 0.000 0.451 14 I N 0.148 120.706 120.570 -0.019 0.000 2.179 14 I HA -0.204 3.966 4.170 0.000 0.000 0.242 14 I C 2.488 178.574 176.117 -0.051 0.000 1.088 14 I CA 1.742 63.024 61.300 -0.030 0.000 1.357 14 I CB -0.570 37.415 38.000 -0.025 0.000 1.051 14 I HN 0.359 nan 8.210 nan 0.000 0.409 15 E N 1.030 121.178 120.200 -0.087 0.000 2.077 15 E HA -0.205 4.145 4.350 0.000 0.000 0.193 15 E C 2.222 178.734 176.600 -0.147 0.000 0.989 15 E CA 1.566 57.860 56.400 -0.177 0.000 0.800 15 E CB -0.298 29.180 29.700 -0.371 0.000 0.746 15 E HN 0.404 nan 8.360 nan 0.000 0.452 16 A N 0.871 123.597 122.820 -0.156 0.000 1.917 16 A HA -0.269 4.051 4.320 0.000 0.000 0.219 16 A C 2.085 179.654 177.584 -0.025 0.000 1.182 16 A CA 2.108 54.079 52.037 -0.109 0.000 0.633 16 A CB -0.525 18.465 19.000 -0.017 0.000 0.819 16 A HN 0.269 nan 8.150 nan 0.000 0.448 17 K N -1.025 119.362 120.400 -0.022 0.000 2.155 17 K HA -0.082 4.238 4.320 0.000 0.000 0.203 17 K C 2.295 178.881 176.600 -0.023 0.000 1.052 17 K CA 1.077 57.350 56.287 -0.024 0.000 0.948 17 K CB -0.134 32.350 32.500 -0.026 0.000 0.728 17 K HN 0.502 nan 8.250 nan 0.000 0.448 18 R N 0.421 120.913 120.500 -0.014 0.000 2.091 18 R HA -0.179 4.161 4.340 0.000 0.000 0.238 18 R C 1.783 178.064 176.300 -0.031 0.000 1.136 18 R CA 1.581 57.658 56.100 -0.039 0.000 0.959 18 R CB -0.268 29.988 30.300 -0.074 0.000 0.856 18 R HN 0.247 nan 8.270 nan 0.000 0.437 19 Y N 0.126 120.330 120.300 -0.159 0.000 2.145 19 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 19 Y C 2.222 178.035 175.900 -0.145 0.000 1.145 19 Y CA 1.011 59.028 58.100 -0.139 0.000 1.148 19 Y CB -0.196 38.180 38.460 -0.141 0.000 0.981 19 Y HN 0.135 nan 8.280 nan 0.000 0.507 20 L N 0.637 121.862 121.223 0.003 0.000 2.017 20 L HA -0.245 4.095 4.340 0.000 0.000 0.208 20 L C 1.771 178.498 176.870 -0.238 0.000 1.073 20 L CA 1.822 56.556 54.840 -0.176 0.000 0.745 20 L CB -0.870 41.083 42.059 -0.178 0.000 0.894 20 L HN 0.183 nan 8.230 nan 0.000 0.432 21 N N -0.344 118.271 118.700 -0.141 0.000 2.270 21 N HA -0.183 4.557 4.740 0.000 0.000 0.181 21 N C 1.674 177.124 175.510 -0.100 0.000 1.016 21 N CA 1.378 54.356 53.050 -0.119 0.000 0.870 21 N CB -0.531 37.910 38.487 -0.077 0.000 0.979 21 N HN 0.549 nan 8.380 nan 0.000 0.431 22 N N 0.997 119.640 118.700 -0.095 0.000 2.120 22 N HA -0.117 4.624 4.740 0.000 0.000 0.188 22 N C 1.670 177.143 175.510 -0.062 0.000 1.024 22 N CA 1.452 54.453 53.050 -0.083 0.000 0.852 22 N CB -0.059 38.358 38.487 -0.116 0.000 1.003 22 N HN 0.158 nan 8.380 nan 0.000 0.424 23 A N 0.700 123.474 122.820 -0.077 0.000 1.908 23 A HA -0.192 4.128 4.320 0.000 0.000 0.218 23 A C 2.086 179.660 177.584 -0.016 0.000 1.181 23 A CA 1.586 53.600 52.037 -0.039 0.000 0.627 23 A CB -0.533 18.419 19.000 -0.080 0.000 0.818 23 A HN 0.396 nan 8.150 nan 0.000 0.445 24 K N -0.567 119.772 120.400 -0.102 0.000 2.097 24 K HA -0.127 4.193 4.320 0.000 0.000 0.205 24 K C 1.468 178.081 176.600 0.022 0.000 1.050 24 K CA 1.347 57.649 56.287 0.026 0.000 0.938 24 K CB -0.219 32.269 32.500 -0.021 0.000 0.718 24 K HN 0.401 nan 8.250 nan 0.000 0.442 25 D N 1.033 121.424 120.400 -0.015 0.000 2.144 25 D HA -0.106 4.534 4.640 0.000 0.000 0.200 25 D C 1.878 178.164 176.300 -0.023 0.000 0.978 25 D CA 0.955 54.946 54.000 -0.016 0.000 0.833 25 D CB -0.137 40.646 40.800 -0.028 0.000 0.961 25 D HN 0.161 nan 8.370 nan 0.000 0.470 26 I N 0.575 121.135 120.570 -0.017 0.000 2.226 26 I HA -0.245 3.925 4.170 0.000 0.000 0.245 26 I C 2.404 178.483 176.117 -0.063 0.000 1.100 26 I CA 0.716 62.004 61.300 -0.020 0.000 1.374 26 I CB -0.132 37.903 38.000 0.059 0.000 1.057 26 I HN -0.022 nan 8.210 nan 0.000 0.413 27 L N 0.163 121.342 121.223 -0.074 0.000 2.046 27 L HA -0.225 4.116 4.340 0.000 0.000 0.208 27 L C 2.799 179.637 176.870 -0.053 0.000 1.077 27 L CA 1.345 56.052 54.840 -0.222 0.000 0.747 27 L CB -0.615 41.165 42.059 -0.465 0.000 0.896 27 L HN 0.248 nan 8.230 nan 0.000 0.432 28 R N 0.170 120.680 120.500 0.016 0.000 2.073 28 R HA -0.180 4.160 4.340 0.000 0.000 0.234 28 R C 1.668 177.974 176.300 0.010 0.000 1.134 28 R CA 2.040 58.174 56.100 0.057 0.000 0.952 28 R CB -0.107 30.219 30.300 0.043 0.000 0.850 28 R HN 0.332 nan 8.270 nan 0.000 0.433 29 D N -0.373 120.001 120.400 -0.044 0.000 2.213 29 D HA -0.021 4.619 4.640 0.000 0.000 0.205 29 D C 1.090 177.296 176.300 -0.157 0.000 0.961 29 D CA 0.955 54.906 54.000 -0.081 0.000 0.853 29 D CB 0.342 41.091 40.800 -0.085 0.000 0.967 29 D HN 0.123 nan 8.370 nan 0.000 0.496 30 K N -0.632 119.621 120.400 -0.246 0.000 2.554 30 K HA 0.213 4.533 4.320 0.000 0.000 0.211 30 K C 1.570 177.992 176.600 -0.297 0.000 1.226 30 K CA 0.092 56.089 56.287 -0.483 0.000 1.025 30 K CB 1.447 33.221 32.500 -1.211 0.000 1.021 30 K HN 0.002 nan 8.250 nan 0.000 0.600 31 G N 1.043 109.794 108.800 -0.083 0.000 2.484 31 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 31 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 31 G C 0.925 175.962 174.900 0.228 0.000 1.130 31 G CA 0.729 45.875 45.100 0.077 0.000 0.784 31 G HN 0.338 nan 8.290 nan 0.000 0.543 32 G N -0.066 108.827 108.800 0.154 0.000 2.272 32 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 32 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 32 G C 0.232 175.218 174.900 0.144 0.000 1.067 32 G CA 0.408 45.583 45.100 0.125 0.000 0.902 32 G HN 0.662 nan 8.290 nan 0.000 0.500 33 K N 0.244 120.739 120.400 0.158 0.000 2.448 33 K HA 0.361 4.681 4.320 0.000 0.000 0.278 33 K C 0.094 176.670 176.600 -0.040 0.000 1.009 33 K CA 0.408 56.675 56.287 -0.033 0.000 0.995 33 K CB 0.394 32.782 32.500 -0.185 0.000 0.917 33 K HN 0.482 nan 8.250 nan 0.000 0.481 34 E N 3.101 123.267 120.200 -0.056 0.000 2.347 34 E HA 0.054 4.405 4.350 0.000 0.000 0.285 34 E C -1.254 175.355 176.600 0.015 0.000 0.925 34 E CA -0.449 55.947 56.400 -0.006 0.000 0.779 34 E CB 0.894 30.614 29.700 0.034 0.000 1.233 34 E HN 0.679 nan 8.360 nan 0.000 0.414 35 D N 2.861 123.261 120.400 -0.000 0.000 2.882 35 D HA -0.238 4.402 4.640 0.000 0.000 0.229 35 D C 0.726 176.988 176.300 -0.063 0.000 1.167 35 D CA 1.811 55.828 54.000 0.027 0.000 0.759 35 D CB -1.209 39.669 40.800 0.130 0.000 1.088 35 D HN 0.980 nan 8.370 nan 0.000 0.425 36 G N -1.322 107.333 108.800 -0.242 0.000 2.159 36 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 36 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 36 G C 0.060 174.392 174.900 -0.947 0.000 0.977 36 G CA 0.263 45.033 45.100 -0.550 0.000 0.652 36 G HN 0.396 nan 8.290 nan 0.000 0.531 37 F N -0.232 119.585 119.950 -0.222 0.000 2.507 37 F HA 0.647 5.175 4.527 0.000 0.000 0.325 37 F C 0.137 175.803 175.800 -0.222 0.000 1.116 37 F CA -1.674 56.202 58.000 -0.206 0.000 0.930 37 F CB 1.169 40.117 39.000 -0.086 0.000 1.146 37 F HN -0.002 nan 8.300 nan 0.000 0.447 38 Y N 3.138 123.522 120.300 0.140 0.000 2.496 38 Y HA 0.095 4.645 4.550 0.000 0.000 0.334 38 Y C 1.371 177.338 175.900 0.112 0.000 1.080 38 Y CA -0.137 58.021 58.100 0.096 0.000 1.355 38 Y CB 0.525 39.028 38.460 0.072 0.000 1.193 38 Y HN 0.546 nan 8.280 nan 0.000 0.523 39 Q N 0.870 120.801 119.800 0.219 0.000 2.376 39 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 39 Q C -0.138 175.943 176.000 0.134 0.000 0.921 39 Q CA 0.541 56.430 55.803 0.143 0.000 0.911 39 Q CB 0.302 29.099 28.738 0.099 0.000 1.032 39 Q HN 0.627 nan 8.270 nan 0.000 0.510 40 D N 0.463 120.966 120.400 0.173 0.000 2.456 40 D HA 0.155 4.795 4.640 0.000 0.000 0.219 40 D C 0.369 176.762 176.300 0.155 0.000 1.126 40 D CA -0.133 53.970 54.000 0.172 0.000 0.890 40 D CB 0.970 41.920 40.800 0.249 0.000 1.025 40 D HN -0.168 nan 8.370 nan 0.000 0.511 41 S N 3.151 118.901 115.700 0.083 0.000 2.400 41 S HA -0.191 4.279 4.470 0.000 0.000 0.232 41 S C 1.720 176.315 174.600 -0.008 0.000 1.025 41 S CA 0.880 59.102 58.200 0.038 0.000 0.993 41 S CB 0.076 63.276 63.200 -0.000 0.000 0.808 41 S HN 0.583 nan 8.310 nan 0.000 0.478 42 K N 0.017 120.386 120.400 -0.053 0.000 2.063 42 K HA -0.157 4.163 4.320 0.000 0.000 0.208 42 K C 1.520 177.964 176.600 -0.260 0.000 1.048 42 K CA 1.490 57.656 56.287 -0.201 0.000 0.928 42 K CB -0.204 32.103 32.500 -0.322 0.000 0.713 42 K HN 0.392 nan 8.250 nan 0.000 0.442 43 Y N -0.200 120.100 120.300 -0.000 0.000 2.448 43 Y HA -0.052 4.498 4.550 0.000 0.000 0.289 43 Y C 2.075 177.962 175.900 -0.022 0.000 1.114 43 Y CA 0.315 58.411 58.100 -0.007 0.000 1.235 43 Y CB 0.068 38.522 38.460 -0.010 0.000 1.045 43 Y HN -0.159 nan 8.280 nan 0.000 0.554 44 V N 0.150 120.126 119.914 0.104 0.000 2.343 44 V HA -0.250 3.870 4.120 0.000 0.000 0.247 44 V C 1.356 177.475 176.094 0.041 0.000 1.051 44 V CA 1.333 63.657 62.300 0.040 0.000 1.036 44 V CB -0.541 31.318 31.823 0.060 0.000 0.654 44 V HN 0.239 nan 8.190 nan 0.000 0.451 48 G N -0.240 108.680 108.800 0.199 0.000 2.446 48 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 48 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 48 G C 1.321 176.384 174.900 0.272 0.000 1.168 48 G CA 1.982 47.215 45.100 0.221 0.000 0.771 48 G HN 0.780 nan 8.290 nan 0.000 0.551 49 H N 0.551 119.735 119.070 0.190 0.000 2.353 49 H HA -0.037 4.519 4.556 0.000 0.000 0.300 49 H C 2.715 178.218 175.328 0.292 0.000 1.090 49 H CA 2.179 58.379 56.048 0.254 0.000 1.327 49 H CB -0.338 29.540 29.762 0.193 0.000 1.383 49 H HN 0.267 nan 8.280 nan 0.000 0.508 50 T N 0.280 114.945 114.554 0.184 0.000 2.708 50 T HA -0.136 4.214 4.350 0.000 0.000 0.266 50 T C 2.262 177.074 174.700 0.188 0.000 1.037 50 T CA 1.467 63.670 62.100 0.171 0.000 1.146 50 T CB -0.789 68.160 68.868 0.134 0.000 0.865 50 T HN 0.541 nan 8.240 nan 0.000 0.435 51 A N 0.703 123.618 122.820 0.158 0.000 1.883 51 A HA -0.142 4.178 4.320 0.000 0.000 0.217 51 A C 2.133 179.811 177.584 0.156 0.000 1.186 51 A CA 1.780 53.885 52.037 0.114 0.000 0.624 51 A CB -1.170 17.920 19.000 0.150 0.000 0.822 51 A HN 0.562 nan 8.150 nan 0.000 0.444 52 Y N 1.375 121.719 120.300 0.073 0.000 2.165 52 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 52 Y C 2.746 178.633 175.900 -0.022 0.000 1.155 52 Y CA 1.630 59.761 58.100 0.051 0.000 1.164 52 Y CB -0.461 38.058 38.460 0.098 0.000 0.978 52 Y HN 0.304 nan 8.280 nan 0.000 0.513 53 S N -0.150 115.483 115.700 -0.113 0.000 2.399 53 S HA -0.132 4.338 4.470 0.000 0.000 0.231 53 S C 2.243 176.611 174.600 -0.386 0.000 1.022 53 S CA 0.936 58.997 58.200 -0.232 0.000 0.983 53 S CB -0.993 62.138 63.200 -0.115 0.000 0.803 53 S HN 0.722 nan 8.310 nan 0.000 0.480 54 G N 1.702 110.302 108.800 -0.333 0.000 2.459 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 54 G C 1.466 176.247 174.900 -0.197 0.000 1.183 54 G CA 1.153 46.007 45.100 -0.411 0.000 0.776 54 G HN 0.422 nan 8.290 nan 0.000 0.552 55 V N 1.312 121.152 119.914 -0.123 0.000 2.255 55 V HA -0.183 3.937 4.120 0.000 0.000 0.247 55 V C 2.947 178.981 176.094 -0.099 0.000 1.051 55 V CA 1.686 63.952 62.300 -0.056 0.000 1.018 55 V CB -0.625 31.204 31.823 0.010 0.000 0.641 55 V HN 0.352 nan 8.190 nan 0.000 0.445 56 L N -1.285 119.768 121.223 -0.284 0.000 2.079 56 L HA -0.230 4.111 4.340 0.000 0.000 0.210 56 L C 2.425 179.296 176.870 0.003 0.000 1.081 56 L CA 1.950 56.633 54.840 -0.262 0.000 0.752 56 L CB -0.737 41.077 42.059 -0.410 0.000 0.896 56 L HN 0.335 nan 8.230 nan 0.000 0.433 57 F N 0.919 120.765 119.950 -0.173 0.000 2.095 57 F HA -0.269 4.258 4.527 0.000 0.000 0.298 57 F C 2.525 178.370 175.800 0.076 0.000 1.104 57 F CA 1.490 59.445 58.000 -0.074 0.000 1.232 57 F CB -0.258 38.517 39.000 -0.375 0.000 0.987 57 F HN 0.008 nan 8.300 nan 0.000 0.475 58 A N 0.472 123.417 122.820 0.209 0.000 1.883 58 A HA -0.175 4.145 4.320 0.000 0.000 0.217 58 A C 2.283 179.965 177.584 0.163 0.000 1.186 58 A CA 1.947 54.074 52.037 0.150 0.000 0.624 58 A CB -1.255 17.803 19.000 0.095 0.000 0.822 58 A HN 0.481 nan 8.150 nan 0.000 0.444 59 L N -0.569 120.765 121.223 0.185 0.000 2.046 59 L HA -0.201 4.139 4.340 0.000 0.000 0.208 59 L C 2.077 179.184 176.870 0.394 0.000 1.077 59 L CA 1.473 56.493 54.840 0.301 0.000 0.747 59 L CB -0.726 41.573 42.059 0.400 0.000 0.896 59 L HN 0.309 nan 8.230 nan 0.000 0.432 60 D N -0.892 119.705 120.400 0.328 0.000 2.144 60 D HA -0.166 4.474 4.640 0.000 0.000 0.200 60 D C 2.082 178.380 176.300 -0.003 0.000 0.978 60 D CA 1.298 55.417 54.000 0.197 0.000 0.833 60 D CB -0.138 40.656 40.800 -0.011 0.000 0.961 60 D HN 0.407 nan 8.370 nan 0.000 0.470 61 H N -1.358 117.675 119.070 -0.062 0.000 2.428 61 H HA -0.063 4.493 4.556 0.000 0.000 0.296 61 H C 1.607 176.950 175.328 0.025 0.000 1.062 61 H CA 0.933 56.939 56.048 -0.070 0.000 1.350 61 H CB -0.137 29.549 29.762 -0.125 0.000 1.403 61 H HN 0.157 nan 8.280 nan 0.000 0.533 62 Y N -0.333 119.944 120.300 -0.038 0.000 2.243 62 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 62 Y C 1.241 177.043 175.900 -0.163 0.000 1.124 62 Y CA 1.069 59.048 58.100 -0.202 0.000 1.159 62 Y CB -0.322 37.877 38.460 -0.435 0.000 1.008 62 Y HN 0.062 nan 8.280 nan 0.000 0.527 63 F N -0.101 119.845 119.950 -0.006 0.000 2.698 63 F HA 0.318 4.845 4.527 0.000 0.000 0.295 63 F C 1.869 177.692 175.800 0.038 0.000 1.124 63 F CA 0.586 58.527 58.000 -0.099 0.000 1.426 63 F CB -0.460 38.511 39.000 -0.047 0.000 1.120 63 F HN 0.221 nan 8.300 nan 0.000 0.583 64 G N 0.508 109.424 108.800 0.195 0.000 2.531 64 G HA2 -0.263 3.697 3.960 0.000 0.000 0.274 64 G HA3 -0.263 3.697 3.960 0.000 0.000 0.274 64 G C 0.032 174.988 174.900 0.092 0.000 1.159 64 G CA -0.263 44.881 45.100 0.073 0.000 0.969 64 G HN 0.169 nan 8.290 nan 0.000 0.554 65 K N 0.830 121.251 120.400 0.034 0.000 2.259 65 K HA 0.497 4.817 4.320 0.000 0.000 0.249 65 K C -0.134 176.409 176.600 -0.095 0.000 0.942 65 K CA -0.777 55.441 56.287 -0.113 0.000 0.816 65 K CB 2.378 34.807 32.500 -0.118 0.000 1.155 65 K HN 0.726 nan 8.250 nan 0.000 0.428 66 K N 0.853 121.037 120.400 -0.360 0.000 2.156 66 K HA 0.125 4.445 4.320 0.000 0.000 0.271 66 K C 0.825 177.315 176.600 -0.184 0.000 0.995 66 K CA -0.173 55.929 56.287 -0.309 0.000 0.890 66 K CB 1.200 33.196 32.500 -0.840 0.000 1.073 66 K HN 0.683 nan 8.250 nan 0.000 0.454 67 T N 0.877 115.383 114.554 -0.080 0.000 2.904 67 T HA -0.086 4.264 4.350 0.000 0.000 0.267 67 T C 0.561 175.216 174.700 -0.075 0.000 1.059 67 T CA 0.764 62.827 62.100 -0.062 0.000 1.137 67 T CB -0.020 68.832 68.868 -0.027 0.000 0.879 67 T HN 0.622 nan 8.240 nan 0.000 0.467 68 K N 0.427 120.777 120.400 -0.083 0.000 2.378 68 K HA 0.515 4.835 4.320 0.000 0.000 0.252 68 K C 0.421 176.962 176.600 -0.098 0.000 0.931 68 K CA -0.076 56.167 56.287 -0.074 0.000 0.794 68 K CB 1.539 34.012 32.500 -0.045 0.000 1.181 68 K HN 0.373 nan 8.250 nan 0.000 0.425 69 G N 2.749 111.498 108.800 -0.085 0.000 2.553 69 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 69 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 69 G C -1.045 173.783 174.900 -0.121 0.000 1.277 69 G CA -0.512 44.539 45.100 -0.081 0.000 0.910 69 G HN 0.689 nan 8.290 nan 0.000 0.576 70 R N 0.176 120.610 120.500 -0.110 0.000 2.732 70 R HA 0.511 4.851 4.340 0.000 0.000 0.278 70 R C 0.141 176.330 176.300 -0.185 0.000 0.976 70 R CA -0.919 55.102 56.100 -0.132 0.000 0.963 70 R CB 1.586 31.855 30.300 -0.051 0.000 1.150 70 R HN 0.555 nan 8.270 nan 0.000 0.478 71 K N 1.391 121.628 120.400 -0.272 0.000 2.319 71 K HA 0.062 4.382 4.320 0.000 0.000 0.265 71 K C -0.320 176.283 176.600 0.006 0.000 1.000 71 K CA 0.044 56.148 56.287 -0.304 0.000 0.943 71 K CB 0.371 32.582 32.500 -0.482 0.000 0.950 71 K HN 0.627 nan 8.250 nan 0.000 0.485 72 D N -1.168 119.305 120.400 0.122 0.000 2.812 72 D HA -0.015 4.625 4.640 0.000 0.000 0.318 72 D C 0.411 176.932 176.300 0.368 0.000 1.234 72 D CA -0.800 53.340 54.000 0.234 0.000 0.989 72 D CB 0.221 41.105 40.800 0.141 0.000 1.442 72 D HN 0.147 nan 8.370 nan 0.000 0.537 73 V N 0.291 120.376 119.914 0.285 0.000 2.407 73 V HA -0.188 3.932 4.120 0.000 0.000 0.248 73 V C 1.054 177.271 176.094 0.205 0.000 1.055 73 V CA 2.375 64.831 62.300 0.260 0.000 1.049 73 V CB -0.648 31.048 31.823 -0.213 0.000 0.662 73 V HN 0.468 nan 8.190 nan 0.000 0.455 74 D N -1.258 119.209 120.400 0.111 0.000 2.178 74 D HA -0.211 4.429 4.640 0.000 0.000 0.201 74 D C 1.650 177.965 176.300 0.026 0.000 0.980 74 D CA 1.554 55.583 54.000 0.048 0.000 0.842 74 D CB -0.260 40.559 40.800 0.031 0.000 0.948 74 D HN 0.755 nan 8.370 nan 0.000 0.472 75 W N 0.872 122.084 121.300 -0.147 0.000 2.358 75 W HA -0.232 4.428 4.660 0.000 0.000 0.303 75 W C 1.885 178.147 176.519 -0.430 0.000 1.208 75 W CA 1.319 58.478 57.345 -0.310 0.000 1.274 75 W CB -0.505 28.714 29.460 -0.401 0.000 1.138 75 W HN -0.038 nan 8.180 nan 0.000 0.515 76 Y N 0.415 120.674 120.300 -0.069 0.000 2.200 76 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 76 Y C 2.389 177.979 175.900 -0.517 0.000 1.137 76 Y CA 1.984 59.843 58.100 -0.401 0.000 1.163 76 Y CB -0.889 37.318 38.460 -0.422 0.000 0.988 76 Y HN -0.138 nan 8.280 nan 0.000 0.518 77 K N -0.026 120.295 120.400 -0.133 0.000 2.057 77 K HA -0.155 4.165 4.320 0.000 0.000 0.206 77 K C 2.382 178.847 176.600 -0.225 0.000 1.050 77 K CA 1.693 57.913 56.287 -0.112 0.000 0.935 77 K CB -0.337 32.163 32.500 0.001 0.000 0.715 77 K HN 0.333 nan 8.250 nan 0.000 0.439 78 S N 1.057 116.584 115.700 -0.288 0.000 2.406 78 S HA -0.092 4.378 4.470 0.000 0.000 0.228 78 S C 1.783 176.118 174.600 -0.442 0.000 1.020 78 S CA 0.902 58.922 58.200 -0.301 0.000 0.965 78 S CB -0.260 62.785 63.200 -0.259 0.000 0.798 78 S HN 0.193 nan 8.310 nan 0.000 0.488 79 N N 1.709 119.959 118.700 -0.749 0.000 2.166 79 N HA 0.064 4.804 4.740 0.000 0.000 0.186 79 N C 1.691 176.833 175.510 -0.613 0.000 1.019 79 N CA 1.349 53.800 53.050 -1.000 0.000 0.856 79 N CB -0.411 36.855 38.487 -2.035 0.000 0.993 79 N HN 0.457 nan 8.380 nan 0.000 0.426 80 L N 0.427 121.395 121.223 -0.425 0.000 2.240 80 L HA 0.052 4.392 4.340 0.000 0.000 0.211 80 L C 2.376 179.173 176.870 -0.122 0.000 1.106 80 L CA 0.337 55.074 54.840 -0.172 0.000 0.793 80 L CB -0.247 41.685 42.059 -0.211 0.000 0.927 80 L HN 0.054 nan 8.230 nan 0.000 0.446 81 A N -0.723 122.010 122.820 -0.145 0.000 1.930 81 A HA -0.211 4.109 4.320 0.000 0.000 0.217 81 A C 2.226 179.775 177.584 -0.060 0.000 1.175 81 A CA 1.141 53.124 52.037 -0.090 0.000 0.627 81 A CB -0.360 18.584 19.000 -0.093 0.000 0.815 81 A HN 0.290 nan 8.150 nan 0.000 0.443 82 Q N -0.894 118.858 119.800 -0.080 0.000 2.364 82 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 82 Q C 1.760 177.782 176.000 0.038 0.000 0.977 82 Q CA 1.588 57.368 55.803 -0.038 0.000 0.885 82 Q CB 0.026 28.717 28.738 -0.078 0.000 0.941 82 Q HN 0.817 nan 8.270 nan 0.000 0.464 83 Q N -0.723 119.127 119.800 0.084 0.000 2.442 83 Q HA 0.071 4.411 4.340 0.000 0.000 0.228 83 Q C -0.788 175.315 176.000 0.173 0.000 0.902 83 Q CA 0.518 56.445 55.803 0.207 0.000 0.933 83 Q CB 0.991 29.992 28.738 0.439 0.000 1.071 83 Q HN 0.105 nan 8.270 nan 0.000 0.562 84 D N -1.561 118.882 120.400 0.073 0.000 2.383 84 D HA -0.016 4.624 4.640 0.000 0.000 0.186 84 D C -0.756 175.520 176.300 -0.040 0.000 1.030 84 D CA -0.111 53.914 54.000 0.042 0.000 0.880 84 D CB 0.366 41.236 40.800 0.117 0.000 3.531 84 D HN -0.026 nan 8.370 nan 0.000 0.473 85 K N 3.161 123.550 120.400 -0.019 0.000 2.186 85 K HA 0.025 4.345 4.320 0.000 0.000 0.202 85 K C 1.542 178.121 176.600 -0.035 0.000 1.052 85 K CA 0.271 56.542 56.287 -0.026 0.000 0.965 85 K CB 0.148 32.644 32.500 -0.008 0.000 0.746 85 K HN 0.349 nan 8.250 nan 0.000 0.457 86 K N 0.783 121.163 120.400 -0.033 0.000 2.097 86 K HA -0.095 4.225 4.320 0.000 0.000 0.206 86 K C 1.959 178.515 176.600 -0.073 0.000 1.049 86 K CA 1.004 57.272 56.287 -0.032 0.000 0.933 86 K CB 0.074 32.565 32.500 -0.014 0.000 0.717 86 K HN 0.146 nan 8.250 nan 0.000 0.442 87 I N 1.183 121.655 120.570 -0.164 0.000 2.500 87 I HA -0.203 3.967 4.170 0.000 0.000 0.252 87 I C 2.324 178.333 176.117 -0.179 0.000 1.142 87 I CA 0.496 61.615 61.300 -0.302 0.000 1.451 87 I CB -0.862 36.664 38.000 -0.790 0.000 1.093 87 I HN 0.195 nan 8.210 nan 0.000 0.430 88 L N 1.881 123.029 121.223 -0.125 0.000 1.971 88 L HA -0.232 4.108 4.340 0.000 0.000 0.215 88 L C 2.142 179.047 176.870 0.058 0.000 1.072 88 L CA 2.044 56.874 54.840 -0.018 0.000 0.758 88 L CB -1.009 41.033 42.059 -0.029 0.000 0.889 88 L HN 0.189 nan 8.230 nan 0.000 0.433 89 N N -0.886 117.826 118.700 0.020 0.000 2.120 89 N HA -0.152 4.588 4.740 0.000 0.000 0.188 89 N C 1.734 177.269 175.510 0.041 0.000 1.024 89 N CA 1.865 54.934 53.050 0.031 0.000 0.852 89 N CB -0.718 37.777 38.487 0.014 0.000 1.003 89 N HN 0.460 nan 8.380 nan 0.000 0.424 90 T N 0.881 115.454 114.554 0.032 0.000 2.684 90 T HA -0.140 4.210 4.350 0.000 0.000 0.267 90 T C 1.650 176.402 174.700 0.085 0.000 1.036 90 T CA 0.914 63.039 62.100 0.043 0.000 1.148 90 T CB -0.471 68.408 68.868 0.018 0.000 0.863 90 T HN 0.238 nan 8.240 nan 0.000 0.436 91 F N 1.821 121.766 119.950 -0.008 0.000 2.171 91 F HA -0.078 4.449 4.527 0.000 0.000 0.300 91 F C 2.161 178.028 175.800 0.113 0.000 1.090 91 F CA 0.563 58.590 58.000 0.046 0.000 1.293 91 F CB -0.551 38.455 39.000 0.009 0.000 1.013 91 F HN -0.085 nan 8.300 nan 0.000 0.486 92 V N -0.764 119.144 119.914 -0.009 0.000 2.407 92 V HA -0.278 3.842 4.120 0.000 0.000 0.248 92 V C 2.654 178.738 176.094 -0.017 0.000 1.055 92 V CA 1.986 64.262 62.300 -0.040 0.000 1.049 92 V CB -1.007 30.846 31.823 0.050 0.000 0.662 92 V HN 0.474 nan 8.190 nan 0.000 0.455 93 S N -0.451 115.243 115.700 -0.011 0.000 2.355 93 S HA -0.163 4.307 4.470 0.000 0.000 0.222 93 S C 2.037 176.623 174.600 -0.023 0.000 1.031 93 S CA 1.669 59.867 58.200 -0.003 0.000 0.993 93 S CB -0.175 63.032 63.200 0.012 0.000 0.859 93 S HN 0.331 nan 8.310 nan 0.000 0.453 94 V N 1.133 121.027 119.914 -0.034 0.000 2.282 94 V HA -0.219 3.901 4.120 0.000 0.000 0.249 94 V C 2.056 178.123 176.094 -0.045 0.000 1.057 94 V CA 2.390 64.688 62.300 -0.004 0.000 1.032 94 V CB -0.990 30.853 31.823 0.035 0.000 0.645 94 V HN 0.727 nan 8.190 nan 0.000 0.447 95 Y N 1.102 121.199 120.300 -0.338 0.000 2.128 95 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 95 Y C 2.632 178.403 175.900 -0.215 0.000 1.154 95 Y CA 2.121 59.999 58.100 -0.369 0.000 1.149 95 Y CB -0.191 38.007 38.460 -0.436 0.000 0.976 95 Y HN 0.265 nan 8.280 nan 0.000 0.505 96 E N -0.004 120.101 120.200 -0.160 0.000 2.031 96 E HA -0.208 4.142 4.350 0.000 0.000 0.193 96 E C 2.086 178.570 176.600 -0.194 0.000 0.994 96 E CA 1.452 57.734 56.400 -0.197 0.000 0.800 96 E CB -0.277 29.393 29.700 -0.050 0.000 0.752 96 E HN 0.587 nan 8.360 nan 0.000 0.447 97 Q N -0.251 119.479 119.800 -0.118 0.000 2.096 97 Q HA -0.006 4.334 4.340 0.000 0.000 0.197 97 Q C 2.246 178.195 176.000 -0.085 0.000 0.964 97 Q CA 0.704 56.456 55.803 -0.085 0.000 0.838 97 Q CB -0.116 28.593 28.738 -0.048 0.000 0.906 97 Q HN 0.184 nan 8.270 nan 0.000 0.444 98 L N -1.074 120.111 121.223 -0.064 0.000 2.221 98 L HA -0.001 4.339 4.340 0.000 0.000 0.202 98 L C 2.250 179.066 176.870 -0.090 0.000 1.074 98 L CA 1.421 56.267 54.840 0.010 0.000 0.795 98 L CB -1.101 41.070 42.059 0.187 0.000 0.960 98 L HN 0.255 nan 8.230 nan 0.000 0.458 99 H N -0.813 117.985 119.070 -0.454 0.000 2.343 99 H HA 0.056 4.612 4.556 0.000 0.000 0.303 99 H C 1.991 177.081 175.328 -0.396 0.000 1.068 99 H CA 1.635 57.317 56.048 -0.611 0.000 1.359 99 H CB 0.193 29.197 29.762 -1.264 0.000 1.402 99 H HN 0.113 nan 8.280 nan 0.000 0.515 100 L N -0.488 120.393 121.223 -0.570 0.000 2.121 100 L HA 0.078 4.418 4.340 0.000 0.000 0.200 100 L C 0.985 177.731 176.870 -0.206 0.000 1.077 100 L CA 0.184 54.754 54.840 -0.449 0.000 0.766 100 L CB -0.199 41.608 42.059 -0.420 0.000 0.931 100 L HN 0.025 nan 8.230 nan 0.000 0.452 104 Y N 1.373 121.533 120.300 -0.233 0.000 2.262 104 Y HA 0.133 4.683 4.550 0.000 0.000 0.295 104 Y C 1.497 177.317 175.900 -0.133 0.000 1.121 104 Y CA 2.097 60.072 58.100 -0.208 0.000 1.144 104 Y CB 0.457 38.741 38.460 -0.293 0.000 1.043 104 Y HN 0.306 nan 8.280 nan 0.000 0.528 105 D N -1.180 119.227 120.400 0.011 0.000 2.346 105 D HA 0.142 4.782 4.640 0.000 0.000 0.206 105 D C 1.413 177.686 176.300 -0.044 0.000 1.001 105 D CA 1.091 55.072 54.000 -0.032 0.000 0.871 105 D CB -0.001 40.803 40.800 0.007 0.000 0.943 105 D HN 0.403 nan 8.370 nan 0.000 0.518 106 G N 0.628 109.408 108.800 -0.033 0.000 2.198 106 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 106 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 106 G C 0.093 175.007 174.900 0.023 0.000 1.042 106 G CA 0.227 45.319 45.100 -0.012 0.000 0.791 106 G HN 0.270 nan 8.290 nan 0.000 0.502 107 V N 0.137 120.068 119.914 0.028 0.000 2.370 107 V HA 0.736 4.856 4.120 0.000 0.000 0.279 107 V C 0.867 177.022 176.094 0.102 0.000 1.029 107 V CA 0.214 62.550 62.300 0.060 0.000 0.870 107 V CB 1.751 33.595 31.823 0.036 0.000 0.984 107 V HN 0.884 nan 8.190 nan 0.000 0.451 108 G N 2.908 111.821 108.800 0.188 0.000 3.378 108 G HA2 0.319 4.280 3.960 0.000 0.000 0.332 108 G HA3 0.319 4.280 3.960 0.000 0.000 0.332 108 G C -0.716 174.351 174.900 0.279 0.000 1.490 108 G CA -0.313 44.950 45.100 0.272 0.000 1.068 108 G HN 0.614 nan 8.290 nan 0.000 0.492 109 D N 2.826 123.330 120.400 0.173 0.000 2.365 109 D HA 0.368 5.008 4.640 0.000 0.000 0.237 109 D C 1.398 177.610 176.300 -0.147 0.000 1.190 109 D CA -0.123 53.884 54.000 0.011 0.000 0.867 109 D CB 1.651 42.535 40.800 0.139 0.000 1.050 109 D HN 0.242 nan 8.370 nan 0.000 0.491 110 A N 4.938 127.546 122.820 -0.353 0.000 1.940 110 A HA -0.178 4.142 4.320 0.000 0.000 0.219 110 A C 1.846 179.333 177.584 -0.161 0.000 1.176 110 A CA 1.113 53.001 52.037 -0.249 0.000 0.631 110 A CB -0.165 18.535 19.000 -0.499 0.000 0.814 110 A HN 0.602 nan 8.150 nan 0.000 0.446 111 E N -0.224 119.853 120.200 -0.205 0.000 2.152 111 E HA -0.068 4.282 4.350 0.000 0.000 0.192 111 E C 2.187 178.731 176.600 -0.094 0.000 0.983 111 E CA 1.116 57.439 56.400 -0.129 0.000 0.818 111 E CB -0.428 29.195 29.700 -0.127 0.000 0.758 111 E HN 0.432 nan 8.360 nan 0.000 0.467 112 V N 1.122 120.980 119.914 -0.093 0.000 2.358 112 V HA -0.202 3.918 4.120 0.000 0.000 0.246 112 V C 2.593 178.622 176.094 -0.109 0.000 1.047 112 V CA 1.157 63.416 62.300 -0.068 0.000 1.035 112 V CB -0.585 31.215 31.823 -0.038 0.000 0.658 112 V HN 0.047 nan 8.190 nan 0.000 0.452 113 V N 0.081 119.907 119.914 -0.147 0.000 2.282 113 V HA -0.377 3.744 4.120 0.000 0.000 0.249 113 V C 2.454 178.286 176.094 -0.437 0.000 1.057 113 V CA 2.584 64.683 62.300 -0.335 0.000 1.032 113 V CB -0.740 30.915 31.823 -0.281 0.000 0.645 113 V HN 0.562 nan 8.190 nan 0.000 0.447 114 K N -0.228 120.054 120.400 -0.197 0.000 2.044 114 K HA -0.197 4.123 4.320 0.000 0.000 0.210 114 K C 2.088 178.690 176.600 0.003 0.000 1.049 114 K CA 1.761 58.018 56.287 -0.050 0.000 0.927 114 K CB -0.265 32.233 32.500 -0.002 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.443 115 L N -0.340 120.869 121.223 -0.023 0.000 2.046 115 L HA -0.116 4.224 4.340 0.000 0.000 0.208 115 L C 2.583 179.473 176.870 0.033 0.000 1.077 115 L CA 1.354 56.201 54.840 0.012 0.000 0.747 115 L CB -0.879 41.177 42.059 -0.004 0.000 0.896 115 L HN 0.445 nan 8.230 nan 0.000 0.432 116 G N 0.021 108.810 108.800 -0.019 0.000 2.446 116 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 116 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 116 G C 1.355 176.378 174.900 0.206 0.000 1.168 116 G CA 0.481 45.599 45.100 0.030 0.000 0.771 116 G HN 0.154 nan 8.290 nan 0.000 0.551 117 F N 1.228 121.206 119.950 0.048 0.000 2.171 117 F HA -0.051 4.476 4.527 0.000 0.000 0.300 117 F C 2.762 178.590 175.800 0.048 0.000 1.090 117 F CA 1.035 59.066 58.000 0.051 0.000 1.293 117 F CB -1.056 37.972 39.000 0.047 0.000 1.013 117 F HN 0.287 nan 8.300 nan 0.000 0.486 118 Q N 0.742 120.679 119.800 0.227 0.000 2.124 118 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 118 Q C 2.159 178.229 176.000 0.118 0.000 0.977 118 Q CA 1.559 57.445 55.803 0.138 0.000 0.850 118 Q CB -0.151 28.645 28.738 0.096 0.000 0.901 118 Q HN 0.079 nan 8.270 nan 0.000 0.429 119 R N 0.207 120.778 120.500 0.119 0.000 2.081 119 R HA -0.011 4.329 4.340 0.000 0.000 0.235 119 R C 2.218 178.591 176.300 0.121 0.000 1.131 119 R CA 1.288 57.449 56.100 0.101 0.000 0.960 119 R CB -1.210 29.142 30.300 0.086 0.000 0.856 119 R HN 0.442 nan 8.270 nan 0.000 0.436 120 A N 2.232 125.143 122.820 0.153 0.000 1.877 120 A HA -0.219 4.101 4.320 0.000 0.000 0.216 120 A C 2.087 179.736 177.584 0.107 0.000 1.186 120 A CA 1.794 53.919 52.037 0.147 0.000 0.620 120 A CB -0.427 18.673 19.000 0.168 0.000 0.822 120 A HN 0.566 nan 8.150 nan 0.000 0.443 121 E N -0.197 120.058 120.200 0.092 0.000 2.204 121 E HA -0.106 4.244 4.350 0.000 0.000 0.194 121 E C 1.801 178.450 176.600 0.081 0.000 0.989 121 E CA 1.045 57.486 56.400 0.067 0.000 0.824 121 E CB -0.482 29.247 29.700 0.049 0.000 0.756 121 E HN 0.641 nan 8.360 nan 0.000 0.477 122 I N 1.126 121.751 120.570 0.091 0.000 2.226 122 I HA -0.251 3.919 4.170 0.000 0.000 0.245 122 I C 2.251 178.446 176.117 0.130 0.000 1.100 122 I CA 0.846 62.205 61.300 0.098 0.000 1.374 122 I CB -0.164 37.884 38.000 0.080 0.000 1.057 122 I HN 0.180 nan 8.210 nan 0.000 0.413 123 I N 0.525 121.172 120.570 0.128 0.000 2.286 123 I HA -0.229 3.941 4.170 0.000 0.000 0.245 123 I C 2.524 178.758 176.117 0.196 0.000 1.104 123 I CA 1.765 63.160 61.300 0.158 0.000 1.397 123 I CB -0.796 37.306 38.000 0.168 0.000 1.072 123 I HN 0.200 nan 8.210 nan 0.000 0.417 124 I N 0.794 121.441 120.570 0.129 0.000 2.315 124 I HA -0.275 3.895 4.170 0.000 0.000 0.248 124 I C 2.039 178.196 176.117 0.067 0.000 1.117 124 I CA 1.241 62.593 61.300 0.087 0.000 1.404 124 I CB -0.375 37.654 38.000 0.049 0.000 1.071 124 I HN 0.153 nan 8.210 nan 0.000 0.419 125 D N -0.108 120.340 120.400 0.080 0.000 2.144 125 D HA -0.221 4.419 4.640 0.000 0.000 0.200 125 D C 1.657 177.992 176.300 0.057 0.000 0.978 125 D CA 0.930 54.960 54.000 0.051 0.000 0.833 125 D CB -0.341 40.495 40.800 0.059 0.000 0.961 125 D HN 0.446 nan 8.370 nan 0.000 0.470 126 W N 1.583 122.837 121.300 -0.077 0.000 2.335 126 W HA -0.237 4.423 4.660 0.000 0.000 0.311 126 W C 2.040 178.417 176.519 -0.237 0.000 1.213 126 W CA 1.373 58.648 57.345 -0.118 0.000 1.274 126 W CB -0.389 29.023 29.460 -0.080 0.000 1.148 126 W HN -0.232 nan 8.180 nan 0.000 0.498 127 V N 0.923 120.758 119.914 -0.133 0.000 2.233 127 V HA -0.381 3.739 4.120 0.000 0.000 0.247 127 V C 2.329 178.141 176.094 -0.470 0.000 1.050 127 V CA 2.510 64.507 62.300 -0.506 0.000 1.010 127 V CB -1.257 30.455 31.823 -0.185 0.000 0.637 127 V HN 0.337 nan 8.190 nan 0.000 0.444 128 E N 0.160 120.222 120.200 -0.231 0.000 2.086 128 E HA -0.330 4.020 4.350 0.000 0.000 0.200 128 E C 2.433 178.896 176.600 -0.228 0.000 1.012 128 E CA 2.077 58.372 56.400 -0.175 0.000 0.812 128 E CB -0.187 29.457 29.700 -0.093 0.000 0.743 128 E HN 0.465 nan 8.360 nan 0.000 0.453 129 R N -0.413 119.931 120.500 -0.260 0.000 2.189 129 R HA -0.049 4.291 4.340 0.000 0.000 0.218 129 R C 2.203 178.288 176.300 -0.359 0.000 1.074 129 R CA 0.631 56.579 56.100 -0.252 0.000 0.991 129 R CB 0.148 30.328 30.300 -0.199 0.000 0.883 129 R HN 0.025 nan 8.270 nan 0.000 0.457 130 R N 0.333 120.468 120.500 -0.608 0.000 2.080 130 R HA 0.025 4.365 4.340 0.000 0.000 0.222 130 R C 2.201 178.291 176.300 -0.351 0.000 1.107 130 R CA 0.834 56.559 56.100 -0.626 0.000 0.980 130 R CB -0.698 28.887 30.300 -1.193 0.000 0.879 130 R HN 0.268 nan 8.270 nan 0.000 0.439 131 L N 0.528 121.542 121.223 -0.347 0.000 2.191 131 L HA -0.067 4.273 4.340 0.000 0.000 0.212 131 L C 1.887 178.704 176.870 -0.089 0.000 1.103 131 L CA 1.235 55.997 54.840 -0.129 0.000 0.769 131 L CB -0.389 41.608 42.059 -0.103 0.000 0.908 131 L HN 0.078 nan 8.230 nan 0.000 0.438 132 A N -0.309 122.441 122.820 -0.117 0.000 2.337 132 A HA 0.490 4.810 4.320 0.000 0.000 0.227 132 A C 1.256 178.796 177.584 -0.073 0.000 1.259 132 A CA 0.261 52.250 52.037 -0.080 0.000 0.870 132 A CB -0.410 18.544 19.000 -0.077 0.000 0.927 132 A HN 0.252 nan 8.150 nan 0.000 0.497 133 A N 0.000 122.769 122.820 -0.084 0.000 2.254 133 A HA 0.000 4.320 4.320 0.000 0.000 0.244 133 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 133 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486