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_B DATA FIRST_RESID 7 DATA SEQUENCE LSAQEAVIEA KRYLNNAKDI LRDKGGKEDG FYQDSKYVKX AGHTAYSGVL DATA SEQUENCE FALDHYFGKK TKGRKDVDWY KSNLAQQDKK ILNTFVSVYE QLHLVXAYDG DATA SEQUENCE VGDAEVVKLG FQRAEIIIDW VERRLA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.936 176.870 0.111 0.000 1.165 7 L CA 0.000 54.922 54.840 0.136 0.000 0.813 7 L CB 0.000 42.184 42.059 0.209 0.000 0.961 8 S N 1.406 117.151 115.700 0.074 0.000 2.589 8 S HA 0.573 5.043 4.470 -0.000 0.000 0.265 8 S C 1.423 176.055 174.600 0.053 0.000 1.342 8 S CA 0.158 58.390 58.200 0.052 0.000 1.005 8 S CB 1.219 64.439 63.200 0.032 0.000 0.909 8 S HN 0.944 nan 8.310 nan 0.000 0.555 9 A N 1.331 124.170 122.820 0.033 0.000 1.865 9 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 9 A C 2.277 179.864 177.584 0.004 0.000 1.191 9 A CA 2.065 54.111 52.037 0.016 0.000 0.623 9 A CB -1.463 17.531 19.000 -0.011 0.000 0.826 9 A HN 0.886 nan 8.150 nan 0.000 0.444 10 Q N -0.113 119.687 119.800 0.001 0.000 2.077 10 Q HA -0.226 4.113 4.340 -0.000 0.000 0.206 10 Q C 1.924 177.929 176.000 0.009 0.000 0.989 10 Q CA 2.188 57.990 55.803 -0.002 0.000 0.853 10 Q CB -0.378 28.359 28.738 -0.002 0.000 0.907 10 Q HN 0.817 nan 8.270 nan 0.000 0.418 11 E N -0.097 120.117 120.200 0.023 0.000 2.110 11 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 11 E C 1.945 178.574 176.600 0.049 0.000 0.988 11 E CA 0.854 57.275 56.400 0.034 0.000 0.804 11 E CB -0.185 29.546 29.700 0.051 0.000 0.745 11 E HN 0.420 nan 8.360 nan 0.000 0.458 12 A N 0.678 123.529 122.820 0.051 0.000 1.902 12 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 12 A C 2.462 180.094 177.584 0.079 0.000 1.181 12 A CA 1.183 53.255 52.037 0.058 0.000 0.623 12 A CB -0.635 18.300 19.000 -0.109 0.000 0.818 12 A HN 0.129 nan 8.150 nan 0.000 0.443 13 V N 0.126 120.057 119.914 0.027 0.000 2.343 13 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 13 V C 2.416 178.512 176.094 0.005 0.000 1.051 13 V CA 2.004 64.312 62.300 0.013 0.000 1.036 13 V CB -0.672 31.145 31.823 -0.009 0.000 0.654 13 V HN 0.569 nan 8.190 nan 0.000 0.451 14 I N 0.104 120.674 120.570 0.001 0.000 2.226 14 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 14 I C 2.599 178.700 176.117 -0.026 0.000 1.100 14 I CA 1.865 63.159 61.300 -0.011 0.000 1.374 14 I CB -0.295 37.700 38.000 -0.009 0.000 1.057 14 I HN 0.352 nan 8.210 nan 0.000 0.413 15 E N 1.364 121.537 120.200 -0.044 0.000 2.072 15 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 15 E C 2.134 178.670 176.600 -0.107 0.000 0.985 15 E CA 1.598 57.918 56.400 -0.134 0.000 0.801 15 E CB -0.204 29.323 29.700 -0.288 0.000 0.750 15 E HN 0.398 nan 8.360 nan 0.000 0.452 16 A N 1.041 123.809 122.820 -0.086 0.000 1.892 16 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 16 A C 2.081 179.660 177.584 -0.009 0.000 1.188 16 A CA 2.223 54.224 52.037 -0.061 0.000 0.631 16 A CB -0.569 18.439 19.000 0.014 0.000 0.822 16 A HN 0.276 nan 8.150 nan 0.000 0.447 17 K N -0.975 119.420 120.400 -0.008 0.000 2.217 17 K HA -0.096 4.223 4.320 -0.000 0.000 0.202 17 K C 2.271 178.864 176.600 -0.012 0.000 1.051 17 K CA 1.086 57.366 56.287 -0.013 0.000 0.952 17 K CB -0.149 32.342 32.500 -0.014 0.000 0.736 17 K HN 0.546 nan 8.250 nan 0.000 0.453 18 R N 0.582 121.076 120.500 -0.010 0.000 2.096 18 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 18 R C 1.697 177.972 176.300 -0.041 0.000 1.127 18 R CA 1.481 57.555 56.100 -0.044 0.000 0.968 18 R CB -0.278 29.970 30.300 -0.087 0.000 0.861 18 R HN 0.221 nan 8.270 nan 0.000 0.440 19 Y N 0.280 120.486 120.300 -0.157 0.000 2.163 19 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 19 Y C 2.224 178.036 175.900 -0.147 0.000 1.136 19 Y CA 1.215 59.229 58.100 -0.143 0.000 1.147 19 Y CB -0.236 38.128 38.460 -0.159 0.000 0.987 19 Y HN 0.106 nan 8.280 nan 0.000 0.509 20 L N 0.544 121.765 121.223 -0.004 0.000 2.042 20 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 20 L C 1.793 178.565 176.870 -0.163 0.000 1.076 20 L CA 1.818 56.556 54.840 -0.171 0.000 0.749 20 L CB -0.737 41.219 42.059 -0.173 0.000 0.893 20 L HN 0.186 nan 8.230 nan 0.000 0.432 21 N N -0.519 118.134 118.700 -0.078 0.000 2.216 21 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 21 N C 1.659 177.150 175.510 -0.033 0.000 1.017 21 N CA 1.339 54.363 53.050 -0.043 0.000 0.861 21 N CB -0.603 37.867 38.487 -0.028 0.000 0.986 21 N HN 0.550 nan 8.380 nan 0.000 0.428 22 N N 0.795 119.465 118.700 -0.049 0.000 2.104 22 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 22 N C 1.618 177.124 175.510 -0.008 0.000 1.024 22 N CA 1.133 54.157 53.050 -0.043 0.000 0.853 22 N CB 0.056 38.491 38.487 -0.087 0.000 1.008 22 N HN 0.150 nan 8.380 nan 0.000 0.424 23 A N 1.196 124.007 122.820 -0.015 0.000 1.902 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 23 A C 2.115 179.783 177.584 0.140 0.000 1.181 23 A CA 1.346 53.411 52.037 0.046 0.000 0.623 23 A CB -0.409 18.562 19.000 -0.048 0.000 0.818 23 A HN 0.335 nan 8.150 nan 0.000 0.443 24 K N -0.454 120.030 120.400 0.139 0.000 2.057 24 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 24 K C 1.568 178.231 176.600 0.106 0.000 1.049 24 K CA 1.424 57.848 56.287 0.229 0.000 0.931 24 K CB -0.242 32.370 32.500 0.188 0.000 0.714 24 K HN 0.382 nan 8.250 nan 0.000 0.440 25 D N 0.996 121.428 120.400 0.054 0.000 2.117 25 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 25 D C 1.863 178.163 176.300 0.001 0.000 0.987 25 D CA 1.017 55.030 54.000 0.022 0.000 0.829 25 D CB -0.156 40.645 40.800 0.002 0.000 0.961 25 D HN 0.170 nan 8.370 nan 0.000 0.460 26 I N 0.488 121.063 120.570 0.008 0.000 2.226 26 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 26 I C 2.363 178.447 176.117 -0.055 0.000 1.100 26 I CA 0.701 61.993 61.300 -0.013 0.000 1.374 26 I CB -0.083 37.954 38.000 0.062 0.000 1.057 26 I HN -0.011 nan 8.210 nan 0.000 0.413 27 L N 0.033 121.219 121.223 -0.062 0.000 2.056 27 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 27 L C 2.745 179.602 176.870 -0.022 0.000 1.078 27 L CA 1.227 55.942 54.840 -0.208 0.000 0.749 27 L CB -0.557 41.227 42.059 -0.457 0.000 0.901 27 L HN 0.206 nan 8.230 nan 0.000 0.433 28 R N 0.227 120.746 120.500 0.032 0.000 2.073 28 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 28 R C 1.729 178.041 176.300 0.020 0.000 1.134 28 R CA 1.930 58.071 56.100 0.067 0.000 0.952 28 R CB -0.051 30.280 30.300 0.051 0.000 0.850 28 R HN 0.301 nan 8.270 nan 0.000 0.433 29 D N -0.479 119.901 120.400 -0.033 0.000 2.213 29 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 29 D C 1.011 177.227 176.300 -0.140 0.000 0.961 29 D CA 1.129 55.085 54.000 -0.074 0.000 0.853 29 D CB 0.314 41.061 40.800 -0.089 0.000 0.967 29 D HN 0.192 nan 8.370 nan 0.000 0.496 30 K N -0.853 119.418 120.400 -0.215 0.000 2.521 30 K HA 0.225 4.545 4.320 -0.000 0.000 0.213 30 K C 1.623 178.104 176.600 -0.197 0.000 1.223 30 K CA 0.087 56.131 56.287 -0.404 0.000 1.013 30 K CB 1.243 33.080 32.500 -1.104 0.000 1.017 30 K HN -0.026 nan 8.250 nan 0.000 0.591 31 G N 0.791 109.575 108.800 -0.026 0.000 2.471 31 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 31 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 31 G C 0.922 175.989 174.900 0.279 0.000 1.125 31 G CA 0.565 45.748 45.100 0.137 0.000 0.775 31 G HN 0.372 nan 8.290 nan 0.000 0.548 32 G N -0.063 108.848 108.800 0.185 0.000 2.324 32 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 32 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 32 G C 0.191 175.171 174.900 0.133 0.000 1.079 32 G CA 0.408 45.588 45.100 0.134 0.000 1.026 32 G HN 0.664 nan 8.290 nan 0.000 0.506 33 K N 0.241 120.712 120.400 0.119 0.000 2.448 33 K HA 0.351 4.671 4.320 -0.000 0.000 0.278 33 K C 0.167 176.728 176.600 -0.064 0.000 1.009 33 K CA 0.384 56.611 56.287 -0.099 0.000 0.995 33 K CB 0.392 32.746 32.500 -0.243 0.000 0.917 33 K HN 0.489 nan 8.250 nan 0.000 0.481 34 E N 3.994 124.148 120.200 -0.077 0.000 2.428 34 E HA 0.028 4.377 4.350 -0.000 0.000 0.307 34 E C -1.415 175.195 176.600 0.017 0.000 0.902 34 E CA -0.283 56.107 56.400 -0.016 0.000 0.799 34 E CB 0.588 30.300 29.700 0.021 0.000 1.351 34 E HN 0.708 nan 8.360 nan 0.000 0.392 35 D N 3.350 123.746 120.400 -0.007 0.000 2.746 35 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 35 D C 0.661 176.964 176.300 0.004 0.000 1.129 35 D CA 1.825 55.844 54.000 0.031 0.000 0.691 35 D CB -1.084 39.772 40.800 0.094 0.000 1.077 35 D HN 1.034 nan 8.370 nan 0.000 0.432 36 G N -0.962 107.715 108.800 -0.206 0.000 2.179 36 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 36 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 36 G C 0.083 174.420 174.900 -0.938 0.000 0.977 36 G CA 0.379 45.168 45.100 -0.518 0.000 0.641 36 G HN 0.402 nan 8.290 nan 0.000 0.533 37 F N -0.154 119.645 119.950 -0.251 0.000 2.518 37 F HA 0.618 5.145 4.527 -0.000 0.000 0.323 37 F C 0.102 175.758 175.800 -0.241 0.000 1.129 37 F CA -1.640 56.228 58.000 -0.220 0.000 0.920 37 F CB 1.180 40.125 39.000 -0.090 0.000 1.160 37 F HN 0.012 nan 8.300 nan 0.000 0.440 38 Y N 3.223 123.596 120.300 0.121 0.000 2.544 38 Y HA 0.075 4.625 4.550 -0.000 0.000 0.330 38 Y C 1.427 177.392 175.900 0.109 0.000 1.136 38 Y CA -0.049 58.103 58.100 0.087 0.000 1.417 38 Y CB 0.534 39.029 38.460 0.059 0.000 1.229 38 Y HN 0.547 nan 8.280 nan 0.000 0.532 39 Q N 0.867 120.797 119.800 0.217 0.000 2.354 39 Q HA -0.038 4.301 4.340 -0.000 0.000 0.203 39 Q C -0.143 175.940 176.000 0.139 0.000 0.933 39 Q CA 0.628 56.518 55.803 0.145 0.000 0.901 39 Q CB 0.265 29.063 28.738 0.100 0.000 1.007 39 Q HN 0.633 nan 8.270 nan 0.000 0.495 40 D N 0.401 120.910 120.400 0.182 0.000 2.467 40 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 40 D C 0.377 176.760 176.300 0.139 0.000 1.103 40 D CA -0.137 53.967 54.000 0.172 0.000 0.886 40 D CB 1.027 41.991 40.800 0.274 0.000 1.025 40 D HN -0.159 nan 8.370 nan 0.000 0.514 41 S N 3.054 118.794 115.700 0.067 0.000 2.383 41 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 41 S C 1.734 176.313 174.600 -0.035 0.000 1.030 41 S CA 1.037 59.250 58.200 0.022 0.000 1.002 41 S CB 0.079 63.272 63.200 -0.012 0.000 0.829 41 S HN 0.593 nan 8.310 nan 0.000 0.467 42 K N 0.014 120.354 120.400 -0.100 0.000 2.074 42 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 42 K C 1.606 178.012 176.600 -0.324 0.000 1.048 42 K CA 1.676 57.809 56.287 -0.256 0.000 0.926 42 K CB -0.276 31.992 32.500 -0.386 0.000 0.713 42 K HN 0.392 nan 8.250 nan 0.000 0.444 43 Y N 0.075 120.373 120.300 -0.003 0.000 2.395 43 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 43 Y C 2.117 177.998 175.900 -0.031 0.000 1.123 43 Y CA 0.423 58.517 58.100 -0.011 0.000 1.227 43 Y CB -0.030 38.422 38.460 -0.013 0.000 1.012 43 Y HN -0.134 nan 8.280 nan 0.000 0.552 44 V N 0.004 119.964 119.914 0.076 0.000 2.343 44 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 44 V C 1.418 177.532 176.094 0.033 0.000 1.051 44 V CA 1.240 63.550 62.300 0.017 0.000 1.036 44 V CB -0.498 31.347 31.823 0.037 0.000 0.654 44 V HN 0.234 nan 8.190 nan 0.000 0.451 48 G N -0.349 108.581 108.800 0.217 0.000 2.421 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 48 G C 1.301 176.362 174.900 0.269 0.000 1.171 48 G CA 1.902 47.144 45.100 0.237 0.000 0.775 48 G HN 0.782 nan 8.290 nan 0.000 0.543 49 H N 0.229 119.407 119.070 0.180 0.000 2.389 49 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 49 H C 2.676 178.163 175.328 0.265 0.000 1.081 49 H CA 2.060 58.253 56.048 0.241 0.000 1.345 49 H CB -0.092 29.785 29.762 0.191 0.000 1.393 49 H HN 0.266 nan 8.280 nan 0.000 0.520 50 T N 0.074 114.774 114.554 0.243 0.000 2.737 50 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 50 T C 2.245 177.037 174.700 0.153 0.000 1.038 50 T CA 1.272 63.496 62.100 0.208 0.000 1.144 50 T CB -0.684 68.281 68.868 0.163 0.000 0.866 50 T HN 0.539 nan 8.240 nan 0.000 0.434 51 A N 0.714 123.578 122.820 0.074 0.000 1.865 51 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 51 A C 2.128 179.726 177.584 0.024 0.000 1.191 51 A CA 1.749 53.750 52.037 -0.059 0.000 0.623 51 A CB -1.174 17.673 19.000 -0.256 0.000 0.826 51 A HN 0.561 nan 8.150 nan 0.000 0.444 52 Y N 1.335 121.623 120.300 -0.019 0.000 2.165 52 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 52 Y C 2.741 178.588 175.900 -0.089 0.000 1.155 52 Y CA 1.593 59.681 58.100 -0.020 0.000 1.164 52 Y CB -0.474 38.007 38.460 0.035 0.000 0.978 52 Y HN 0.298 nan 8.280 nan 0.000 0.513 53 S N -0.217 115.396 115.700 -0.144 0.000 2.399 53 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 53 S C 2.225 176.552 174.600 -0.454 0.000 1.022 53 S CA 0.972 59.006 58.200 -0.278 0.000 0.983 53 S CB -0.942 62.163 63.200 -0.160 0.000 0.803 53 S HN 0.722 nan 8.310 nan 0.000 0.480 54 G N 1.474 110.025 108.800 -0.416 0.000 2.418 54 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 54 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 54 G C 1.457 176.222 174.900 -0.225 0.000 1.158 54 G CA 0.997 45.827 45.100 -0.451 0.000 0.771 54 G HN 0.417 nan 8.290 nan 0.000 0.545 55 V N 1.198 121.004 119.914 -0.181 0.000 2.252 55 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 55 V C 2.921 178.908 176.094 -0.179 0.000 1.056 55 V CA 1.708 63.933 62.300 -0.124 0.000 1.022 55 V CB -0.536 31.242 31.823 -0.075 0.000 0.641 55 V HN 0.349 nan 8.190 nan 0.000 0.445 56 L N -1.565 119.445 121.223 -0.355 0.000 2.141 56 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 56 L C 2.382 179.211 176.870 -0.068 0.000 1.094 56 L CA 1.604 56.226 54.840 -0.363 0.000 0.763 56 L CB -0.620 41.149 42.059 -0.483 0.000 0.908 56 L HN 0.324 nan 8.230 nan 0.000 0.437 57 F N 0.983 120.793 119.950 -0.234 0.000 2.126 57 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 57 F C 2.479 178.255 175.800 -0.040 0.000 1.096 57 F CA 1.497 59.405 58.000 -0.154 0.000 1.255 57 F CB -0.114 38.632 39.000 -0.424 0.000 0.997 57 F HN 0.010 nan 8.300 nan 0.000 0.479 58 A N 0.328 123.208 122.820 0.100 0.000 1.855 58 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 58 A C 2.232 179.869 177.584 0.089 0.000 1.191 58 A CA 1.715 53.792 52.037 0.065 0.000 0.613 58 A CB -1.187 17.846 19.000 0.056 0.000 0.829 58 A HN 0.443 nan 8.150 nan 0.000 0.442 59 L N -0.359 120.939 121.223 0.125 0.000 2.079 59 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 59 L C 2.076 179.158 176.870 0.353 0.000 1.081 59 L CA 1.431 56.421 54.840 0.249 0.000 0.752 59 L CB -0.711 41.555 42.059 0.344 0.000 0.896 59 L HN 0.311 nan 8.230 nan 0.000 0.433 60 D N -0.807 119.784 120.400 0.318 0.000 2.149 60 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 60 D C 2.047 178.396 176.300 0.081 0.000 0.990 60 D CA 1.426 55.574 54.000 0.247 0.000 0.839 60 D CB -0.161 40.692 40.800 0.089 0.000 0.948 60 D HN 0.413 nan 8.370 nan 0.000 0.460 61 H N -1.701 117.308 119.070 -0.101 0.000 2.502 61 H HA -0.002 4.554 4.556 -0.000 0.000 0.283 61 H C 1.444 176.771 175.328 -0.002 0.000 1.015 61 H CA 0.538 56.521 56.048 -0.108 0.000 1.298 61 H CB -0.027 29.622 29.762 -0.189 0.000 1.411 61 H HN 0.166 nan 8.280 nan 0.000 0.556 62 Y N -0.330 119.930 120.300 -0.067 0.000 2.201 62 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 62 Y C 1.307 177.090 175.900 -0.196 0.000 1.119 62 Y CA 0.948 58.906 58.100 -0.237 0.000 1.127 62 Y CB -0.500 37.666 38.460 -0.490 0.000 1.019 62 Y HN 0.031 nan 8.280 nan 0.000 0.514 63 F N 0.374 120.284 119.950 -0.067 0.000 2.456 63 F HA 0.298 4.825 4.527 -0.000 0.000 0.298 63 F C 1.786 177.590 175.800 0.008 0.000 1.104 63 F CA 0.858 58.757 58.000 -0.169 0.000 1.435 63 F CB -0.687 38.246 39.000 -0.110 0.000 1.078 63 F HN 0.244 nan 8.300 nan 0.000 0.546 64 G N 0.024 108.930 108.800 0.177 0.000 2.527 64 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 64 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 64 G C -0.617 174.321 174.900 0.062 0.000 1.291 64 G CA -0.742 44.400 45.100 0.069 0.000 0.904 64 G HN 0.129 nan 8.290 nan 0.000 0.577 65 K N 0.667 121.058 120.400 -0.015 0.000 2.138 65 K HA 0.607 4.926 4.320 -0.000 0.000 0.263 65 K C 0.310 176.821 176.600 -0.148 0.000 0.965 65 K CA -0.531 55.672 56.287 -0.141 0.000 0.868 65 K CB 1.454 33.878 32.500 -0.127 0.000 1.083 65 K HN 0.683 nan 8.250 nan 0.000 0.443 66 K N 1.203 121.338 120.400 -0.442 0.000 2.322 66 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 66 K C 0.425 176.896 176.600 -0.215 0.000 1.042 66 K CA 0.131 56.164 56.287 -0.423 0.000 0.958 66 K CB 0.597 32.557 32.500 -0.900 0.000 0.984 66 K HN 0.739 nan 8.250 nan 0.000 0.473 67 T N 2.164 116.659 114.554 -0.099 0.000 2.708 67 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 67 T C 0.259 174.908 174.700 -0.084 0.000 1.037 67 T CA 0.989 63.047 62.100 -0.069 0.000 1.146 67 T CB -0.024 68.826 68.868 -0.031 0.000 0.865 67 T HN 0.479 nan 8.240 nan 0.000 0.435 68 K N 0.922 121.269 120.400 -0.089 0.000 2.316 68 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 68 K C 0.593 177.129 176.600 -0.106 0.000 0.934 68 K CA -0.215 56.024 56.287 -0.080 0.000 0.802 68 K CB 2.028 34.497 32.500 -0.051 0.000 1.171 68 K HN 0.402 nan 8.250 nan 0.000 0.426 69 G N 2.250 110.995 108.800 -0.092 0.000 2.569 69 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.259 69 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.259 69 G C -0.731 174.089 174.900 -0.134 0.000 1.263 69 G CA -0.465 44.580 45.100 -0.091 0.000 0.928 69 G HN 0.595 nan 8.290 nan 0.000 0.572 70 R N 0.148 120.572 120.500 -0.127 0.000 2.732 70 R HA 0.500 4.840 4.340 -0.000 0.000 0.278 70 R C 0.205 176.371 176.300 -0.223 0.000 0.976 70 R CA -0.911 55.097 56.100 -0.153 0.000 0.963 70 R CB 1.547 31.807 30.300 -0.067 0.000 1.150 70 R HN 0.541 nan 8.270 nan 0.000 0.478 71 K N 1.444 121.653 120.400 -0.320 0.000 2.319 71 K HA 0.033 4.353 4.320 -0.000 0.000 0.265 71 K C -0.275 176.295 176.600 -0.051 0.000 1.000 71 K CA 0.227 56.284 56.287 -0.383 0.000 0.943 71 K CB 0.369 32.551 32.500 -0.530 0.000 0.950 71 K HN 0.631 nan 8.250 nan 0.000 0.485 72 D N -1.146 119.288 120.400 0.057 0.000 2.825 72 D HA -0.033 4.607 4.640 -0.000 0.000 0.327 72 D C 0.418 176.913 176.300 0.325 0.000 1.277 72 D CA -0.777 53.342 54.000 0.198 0.000 0.950 72 D CB 0.257 41.128 40.800 0.118 0.000 1.438 72 D HN 0.158 nan 8.370 nan 0.000 0.526 73 V N 0.314 120.391 119.914 0.271 0.000 2.392 73 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 73 V C 1.079 177.283 176.094 0.184 0.000 1.059 73 V CA 2.444 64.895 62.300 0.252 0.000 1.051 73 V CB -0.616 31.058 31.823 -0.248 0.000 0.658 73 V HN 0.478 nan 8.190 nan 0.000 0.455 74 D N -1.395 119.060 120.400 0.091 0.000 2.178 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 74 D C 1.654 177.960 176.300 0.009 0.000 0.974 74 D CA 1.460 55.481 54.000 0.034 0.000 0.841 74 D CB -0.206 40.608 40.800 0.022 0.000 0.953 74 D HN 0.751 nan 8.370 nan 0.000 0.478 75 W N 0.938 122.131 121.300 -0.178 0.000 2.358 75 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 75 W C 1.876 178.129 176.519 -0.444 0.000 1.208 75 W CA 1.288 58.432 57.345 -0.335 0.000 1.274 75 W CB -0.483 28.715 29.460 -0.435 0.000 1.138 75 W HN -0.060 nan 8.180 nan 0.000 0.515 76 Y N 0.564 120.806 120.300 -0.097 0.000 2.163 76 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 76 Y C 2.439 178.011 175.900 -0.546 0.000 1.136 76 Y CA 2.081 59.917 58.100 -0.441 0.000 1.147 76 Y CB -1.071 37.090 38.460 -0.498 0.000 0.987 76 Y HN -0.148 nan 8.280 nan 0.000 0.509 77 K N -0.207 120.103 120.400 -0.151 0.000 2.044 77 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 77 K C 2.371 178.831 176.600 -0.233 0.000 1.049 77 K CA 1.841 58.060 56.287 -0.114 0.000 0.927 77 K CB -0.404 32.095 32.500 -0.002 0.000 0.713 77 K HN 0.106 nan 8.250 nan 0.000 0.443 78 S N 1.020 116.541 115.700 -0.299 0.000 2.353 78 S HA -0.137 4.332 4.470 -0.000 0.000 0.222 78 S C 1.660 175.971 174.600 -0.483 0.000 1.035 78 S CA 1.274 59.268 58.200 -0.342 0.000 1.025 78 S CB -0.372 62.616 63.200 -0.354 0.000 0.902 78 S HN 0.303 nan 8.310 nan 0.000 0.440 79 N N 1.218 119.425 118.700 -0.822 0.000 2.149 79 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 79 N C 1.707 176.816 175.510 -0.668 0.000 1.019 79 N CA 0.995 53.396 53.050 -1.082 0.000 0.857 79 N CB -0.388 36.779 38.487 -2.200 0.000 0.997 79 N HN 0.345 nan 8.380 nan 0.000 0.426 80 L N 0.736 121.681 121.223 -0.463 0.000 2.109 80 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 80 L C 2.512 179.304 176.870 -0.130 0.000 1.086 80 L CA 0.647 55.377 54.840 -0.183 0.000 0.760 80 L CB -0.399 41.534 42.059 -0.209 0.000 0.910 80 L HN 0.069 nan 8.230 nan 0.000 0.437 81 A N -0.218 122.510 122.820 -0.153 0.000 1.940 81 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 81 A C 2.225 179.770 177.584 -0.066 0.000 1.176 81 A CA 1.700 53.680 52.037 -0.095 0.000 0.631 81 A CB -0.448 18.493 19.000 -0.098 0.000 0.814 81 A HN 0.504 nan 8.150 nan 0.000 0.446 82 Q N -1.479 118.270 119.800 -0.085 0.000 2.119 82 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 82 Q C 2.257 178.275 176.000 0.030 0.000 0.972 82 Q CA 1.657 57.435 55.803 -0.043 0.000 0.847 82 Q CB -0.132 28.559 28.738 -0.078 0.000 0.903 82 Q HN 0.680 nan 8.270 nan 0.000 0.433 83 Q N -0.088 119.764 119.800 0.088 0.000 2.165 83 Q HA 0.033 4.372 4.340 -0.000 0.000 0.197 83 Q C -0.484 175.630 176.000 0.190 0.000 0.952 83 Q CA 0.868 56.805 55.803 0.222 0.000 0.848 83 Q CB 0.762 29.791 28.738 0.486 0.000 0.931 83 Q HN 0.098 nan 8.270 nan 0.000 0.470 84 D N -1.967 118.480 120.400 0.078 0.000 2.711 84 D HA 0.084 4.724 4.640 -0.000 0.000 0.204 84 D C -0.468 175.796 176.300 -0.060 0.000 1.257 84 D CA -0.200 53.814 54.000 0.023 0.000 0.808 84 D CB 0.708 41.531 40.800 0.038 0.000 1.780 84 D HN -0.121 nan 8.370 nan 0.000 0.537 85 K N 2.510 122.892 120.400 -0.030 0.000 2.097 85 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 85 K C 1.590 178.163 176.600 -0.046 0.000 1.050 85 K CA 0.878 57.145 56.287 -0.034 0.000 0.938 85 K CB 0.196 32.689 32.500 -0.013 0.000 0.718 85 K HN 0.330 nan 8.250 nan 0.000 0.442 86 K N 0.614 120.984 120.400 -0.050 0.000 2.097 86 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 86 K C 1.956 178.500 176.600 -0.094 0.000 1.050 86 K CA 0.820 57.078 56.287 -0.049 0.000 0.938 86 K CB 0.089 32.572 32.500 -0.028 0.000 0.718 86 K HN 0.041 nan 8.250 nan 0.000 0.442 87 I N 1.465 121.913 120.570 -0.203 0.000 2.315 87 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 87 I C 2.252 178.268 176.117 -0.168 0.000 1.117 87 I CA 0.708 61.810 61.300 -0.329 0.000 1.404 87 I CB -0.969 36.511 38.000 -0.866 0.000 1.071 87 I HN 0.294 nan 8.210 nan 0.000 0.419 88 L N 1.789 122.937 121.223 -0.125 0.000 1.989 88 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 88 L C 2.140 179.056 176.870 0.077 0.000 1.071 88 L CA 2.039 56.874 54.840 -0.008 0.000 0.749 88 L CB -1.029 41.013 42.059 -0.027 0.000 0.890 88 L HN 0.175 nan 8.230 nan 0.000 0.431 89 N N -0.754 117.962 118.700 0.028 0.000 2.166 89 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 89 N C 1.735 177.273 175.510 0.046 0.000 1.019 89 N CA 1.881 54.953 53.050 0.037 0.000 0.856 89 N CB -0.659 37.838 38.487 0.016 0.000 0.993 89 N HN 0.482 nan 8.380 nan 0.000 0.426 90 T N 0.830 115.405 114.554 0.036 0.000 2.708 90 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 90 T C 1.663 176.415 174.700 0.087 0.000 1.037 90 T CA 0.837 62.964 62.100 0.045 0.000 1.146 90 T CB -0.457 68.421 68.868 0.018 0.000 0.865 90 T HN 0.232 nan 8.240 nan 0.000 0.435 91 F N 1.945 121.892 119.950 -0.005 0.000 2.102 91 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 91 F C 2.227 178.098 175.800 0.117 0.000 1.105 91 F CA 0.736 58.763 58.000 0.045 0.000 1.239 91 F CB -0.674 38.331 39.000 0.009 0.000 0.991 91 F HN -0.098 nan 8.300 nan 0.000 0.474 92 V N -0.557 119.350 119.914 -0.011 0.000 2.332 92 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 92 V C 2.683 178.755 176.094 -0.036 0.000 1.055 92 V CA 2.115 64.385 62.300 -0.051 0.000 1.038 92 V CB -1.106 30.756 31.823 0.065 0.000 0.651 92 V HN 0.511 nan 8.190 nan 0.000 0.450 93 S N -0.701 114.991 115.700 -0.013 0.000 2.382 93 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 93 S C 1.964 176.554 174.600 -0.017 0.000 1.027 93 S CA 1.606 59.806 58.200 0.000 0.000 0.991 93 S CB -0.161 63.050 63.200 0.018 0.000 0.823 93 S HN 0.348 nan 8.310 nan 0.000 0.469 94 V N 0.840 120.727 119.914 -0.045 0.000 2.343 94 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 94 V C 2.010 178.081 176.094 -0.038 0.000 1.051 94 V CA 2.084 64.379 62.300 -0.008 0.000 1.036 94 V CB -0.855 30.986 31.823 0.030 0.000 0.654 94 V HN 0.741 nan 8.190 nan 0.000 0.451 95 Y N 1.157 121.251 120.300 -0.343 0.000 2.181 95 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 95 Y C 2.562 178.348 175.900 -0.191 0.000 1.146 95 Y CA 1.893 59.788 58.100 -0.342 0.000 1.164 95 Y CB -0.090 38.128 38.460 -0.403 0.000 0.982 95 Y HN 0.262 nan 8.280 nan 0.000 0.515 96 E N -0.053 120.053 120.200 -0.157 0.000 2.047 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 96 E C 2.038 178.535 176.600 -0.172 0.000 0.987 96 E CA 1.290 57.575 56.400 -0.191 0.000 0.799 96 E CB -0.190 29.483 29.700 -0.045 0.000 0.752 96 E HN 0.579 nan 8.360 nan 0.000 0.449 97 Q N -0.305 119.442 119.800 -0.088 0.000 2.204 97 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 97 Q C 2.186 178.171 176.000 -0.024 0.000 0.946 97 Q CA 0.582 56.362 55.803 -0.039 0.000 0.859 97 Q CB 0.044 28.786 28.738 0.007 0.000 0.946 97 Q HN 0.176 nan 8.270 nan 0.000 0.474 98 L N -1.248 119.967 121.223 -0.013 0.000 2.269 98 L HA 0.018 4.358 4.340 -0.000 0.000 0.200 98 L C 2.233 179.067 176.870 -0.061 0.000 1.069 98 L CA 1.362 56.238 54.840 0.059 0.000 0.804 98 L CB -0.913 41.272 42.059 0.210 0.000 0.987 98 L HN 0.226 nan 8.230 nan 0.000 0.468 99 H N -0.949 117.864 119.070 -0.429 0.000 2.384 99 H HA 0.085 4.640 4.556 -0.000 0.000 0.300 99 H C 1.949 177.043 175.328 -0.390 0.000 1.057 99 H CA 1.566 57.257 56.048 -0.594 0.000 1.370 99 H CB 0.236 29.261 29.762 -1.228 0.000 1.417 99 H HN 0.105 nan 8.280 nan 0.000 0.527 100 L N -0.467 120.420 121.223 -0.560 0.000 2.121 100 L HA 0.094 4.434 4.340 -0.000 0.000 0.200 100 L C 0.919 177.670 176.870 -0.198 0.000 1.077 100 L CA 0.171 54.736 54.840 -0.458 0.000 0.766 100 L CB -0.136 41.657 42.059 -0.442 0.000 0.931 100 L HN 0.028 nan 8.230 nan 0.000 0.452 104 Y N 1.369 121.533 120.300 -0.227 0.000 2.301 104 Y HA 0.152 4.702 4.550 -0.000 0.000 0.295 104 Y C 1.381 177.204 175.900 -0.128 0.000 1.126 104 Y CA 1.996 59.974 58.100 -0.203 0.000 1.154 104 Y CB 0.517 38.802 38.460 -0.292 0.000 1.075 104 Y HN 0.299 nan 8.280 nan 0.000 0.534 105 D N -1.144 119.256 120.400 0.001 0.000 2.354 105 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 105 D C 1.514 177.786 176.300 -0.047 0.000 1.015 105 D CA 1.071 55.045 54.000 -0.044 0.000 0.867 105 D CB 0.047 40.851 40.800 0.006 0.000 0.933 105 D HN 0.406 nan 8.370 nan 0.000 0.520 106 G N 0.547 109.329 108.800 -0.031 0.000 2.160 106 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 106 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 106 G C 0.130 175.047 174.900 0.030 0.000 1.008 106 G CA 0.238 45.330 45.100 -0.012 0.000 0.724 106 G HN 0.276 nan 8.290 nan 0.000 0.514 107 V N 0.427 120.365 119.914 0.040 0.000 2.350 107 V HA 0.700 4.820 4.120 -0.000 0.000 0.276 107 V C 0.892 177.058 176.094 0.120 0.000 1.028 107 V CA 0.210 62.557 62.300 0.079 0.000 0.860 107 V CB 1.605 33.462 31.823 0.057 0.000 0.990 107 V HN 0.827 nan 8.190 nan 0.000 0.453 108 G N 2.972 111.896 108.800 0.206 0.000 3.678 108 G HA2 0.281 4.241 3.960 -0.000 0.000 0.344 108 G HA3 0.281 4.241 3.960 -0.000 0.000 0.344 108 G C -0.546 174.523 174.900 0.283 0.000 1.450 108 G CA -0.314 44.963 45.100 0.294 0.000 1.078 108 G HN 0.615 nan 8.290 nan 0.000 0.474 109 D N 2.753 123.244 120.400 0.152 0.000 2.365 109 D HA 0.348 4.987 4.640 -0.000 0.000 0.237 109 D C 1.420 177.602 176.300 -0.196 0.000 1.190 109 D CA -0.088 53.855 54.000 -0.095 0.000 0.867 109 D CB 1.593 42.433 40.800 0.067 0.000 1.050 109 D HN 0.238 nan 8.370 nan 0.000 0.491 110 A N 4.583 127.171 122.820 -0.386 0.000 1.908 110 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 110 A C 1.937 179.415 177.584 -0.177 0.000 1.181 110 A CA 1.231 53.126 52.037 -0.238 0.000 0.627 110 A CB -0.337 18.381 19.000 -0.471 0.000 0.818 110 A HN 0.721 nan 8.150 nan 0.000 0.445 111 E N -0.527 119.540 120.200 -0.223 0.000 2.085 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 111 E C 1.995 178.535 176.600 -0.100 0.000 0.994 111 E CA 1.414 57.727 56.400 -0.144 0.000 0.801 111 E CB -0.165 29.451 29.700 -0.140 0.000 0.743 111 E HN 0.434 nan 8.360 nan 0.000 0.453 112 V N 0.426 120.282 119.914 -0.096 0.000 2.379 112 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 112 V C 2.336 178.385 176.094 -0.075 0.000 1.044 112 V CA 1.042 63.308 62.300 -0.057 0.000 1.036 112 V CB -0.225 31.582 31.823 -0.028 0.000 0.664 112 V HN 0.129 nan 8.190 nan 0.000 0.453 113 V N 0.212 120.058 119.914 -0.115 0.000 2.287 113 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 113 V C 2.462 178.356 176.094 -0.335 0.000 1.053 113 V CA 2.547 64.698 62.300 -0.248 0.000 1.027 113 V CB -0.699 30.974 31.823 -0.249 0.000 0.646 113 V HN 0.573 nan 8.190 nan 0.000 0.447 114 K N -0.244 120.033 120.400 -0.205 0.000 2.063 114 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 114 K C 2.126 178.724 176.600 -0.004 0.000 1.048 114 K CA 1.667 57.894 56.287 -0.100 0.000 0.928 114 K CB -0.223 32.245 32.500 -0.053 0.000 0.713 114 K HN 0.408 nan 8.250 nan 0.000 0.442 115 L N -0.121 121.096 121.223 -0.011 0.000 2.017 115 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 115 L C 2.622 179.533 176.870 0.069 0.000 1.073 115 L CA 1.492 56.348 54.840 0.028 0.000 0.745 115 L CB -0.957 41.108 42.059 0.010 0.000 0.894 115 L HN 0.460 nan 8.230 nan 0.000 0.432 116 G N -0.250 108.587 108.800 0.063 0.000 2.440 116 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 116 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 116 G C 1.368 176.448 174.900 0.299 0.000 1.154 116 G CA 0.470 45.654 45.100 0.141 0.000 0.767 116 G HN 0.158 nan 8.290 nan 0.000 0.552 117 F N 0.779 120.754 119.950 0.042 0.000 2.259 117 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 117 F C 2.751 178.577 175.800 0.043 0.000 1.088 117 F CA 0.624 58.652 58.000 0.046 0.000 1.358 117 F CB -0.684 38.341 39.000 0.042 0.000 1.040 117 F HN 0.170 nan 8.300 nan 0.000 0.505 118 Q N 0.711 120.642 119.800 0.218 0.000 2.061 118 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 118 Q C 2.331 178.396 176.000 0.108 0.000 0.984 118 Q CA 1.315 57.196 55.803 0.130 0.000 0.846 118 Q CB -0.060 28.734 28.738 0.092 0.000 0.902 118 Q HN 0.245 nan 8.270 nan 0.000 0.421 119 R N -0.077 120.489 120.500 0.111 0.000 2.096 119 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 119 R C 2.181 178.541 176.300 0.100 0.000 1.127 119 R CA 1.117 57.272 56.100 0.092 0.000 0.968 119 R CB -0.991 29.360 30.300 0.085 0.000 0.861 119 R HN 0.310 nan 8.270 nan 0.000 0.440 120 A N 1.339 124.228 122.820 0.115 0.000 1.877 120 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 120 A C 2.166 179.789 177.584 0.065 0.000 1.186 120 A CA 1.647 53.736 52.037 0.088 0.000 0.620 120 A CB -0.534 18.493 19.000 0.046 0.000 0.822 120 A HN 0.416 nan 8.150 nan 0.000 0.443 121 E N -0.361 119.874 120.200 0.059 0.000 2.097 121 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 121 E C 1.831 178.472 176.600 0.068 0.000 1.000 121 E CA 1.447 57.877 56.400 0.050 0.000 0.804 121 E CB -0.251 29.482 29.700 0.054 0.000 0.740 121 E HN 0.689 nan 8.360 nan 0.000 0.454 122 I N 0.457 121.074 120.570 0.078 0.000 2.286 122 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 122 I C 2.195 178.384 176.117 0.120 0.000 1.115 122 I CA 0.912 62.264 61.300 0.088 0.000 1.392 122 I CB -0.119 37.922 38.000 0.068 0.000 1.065 122 I HN 0.207 nan 8.210 nan 0.000 0.418 123 I N 0.284 120.921 120.570 0.112 0.000 2.406 123 I HA -0.234 3.936 4.170 -0.000 0.000 0.249 123 I C 2.375 178.600 176.117 0.181 0.000 1.122 123 I CA 1.270 62.657 61.300 0.145 0.000 1.431 123 I CB -0.119 37.965 38.000 0.141 0.000 1.087 123 I HN 0.112 nan 8.210 nan 0.000 0.424 124 I N 0.705 121.342 120.570 0.111 0.000 2.226 124 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 124 I C 2.065 178.222 176.117 0.066 0.000 1.100 124 I CA 1.328 62.672 61.300 0.074 0.000 1.374 124 I CB -0.472 37.549 38.000 0.036 0.000 1.057 124 I HN 0.225 nan 8.210 nan 0.000 0.413 125 D N 0.051 120.499 120.400 0.079 0.000 2.104 125 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 125 D C 1.666 178.006 176.300 0.066 0.000 0.994 125 D CA 1.252 55.288 54.000 0.060 0.000 0.830 125 D CB -0.475 40.368 40.800 0.072 0.000 0.959 125 D HN 0.449 nan 8.370 nan 0.000 0.452 126 W N 1.582 122.841 121.300 -0.068 0.000 2.335 126 W HA -0.244 4.416 4.660 -0.000 0.000 0.311 126 W C 2.209 178.608 176.519 -0.199 0.000 1.213 126 W CA 1.445 58.729 57.345 -0.102 0.000 1.274 126 W CB -0.446 28.977 29.460 -0.062 0.000 1.148 126 W HN -0.222 nan 8.180 nan 0.000 0.498 127 V N 0.815 120.710 119.914 -0.031 0.000 2.287 127 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 127 V C 2.319 178.167 176.094 -0.410 0.000 1.053 127 V CA 2.487 64.579 62.300 -0.348 0.000 1.027 127 V CB -1.130 30.625 31.823 -0.113 0.000 0.646 127 V HN 0.357 nan 8.190 nan 0.000 0.447 128 E N -0.068 120.002 120.200 -0.217 0.000 2.097 128 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 128 E C 2.400 178.856 176.600 -0.239 0.000 1.000 128 E CA 1.689 57.982 56.400 -0.178 0.000 0.804 128 E CB -0.041 29.603 29.700 -0.094 0.000 0.740 128 E HN 0.545 nan 8.360 nan 0.000 0.454 129 R N -0.342 119.979 120.500 -0.297 0.000 2.062 129 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 129 R C 2.528 178.575 176.300 -0.422 0.000 1.125 129 R CA 1.158 57.077 56.100 -0.303 0.000 0.966 129 R CB -0.166 29.968 30.300 -0.276 0.000 0.861 129 R HN -0.043 nan 8.270 nan 0.000 0.433 130 R N 0.961 121.029 120.500 -0.719 0.000 2.139 130 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 130 R C 1.388 177.323 176.300 -0.609 0.000 1.145 130 R CA 1.128 56.696 56.100 -0.886 0.000 0.976 130 R CB -0.451 28.819 30.300 -1.717 0.000 0.866 130 R HN 0.169 nan 8.270 nan 0.000 0.449 131 L N -0.243 120.673 121.223 -0.512 0.000 2.798 131 L HA 0.151 4.490 4.340 -0.000 0.000 0.254 131 L C 0.284 177.072 176.870 -0.137 0.000 1.176 131 L CA 0.018 54.715 54.840 -0.238 0.000 0.991 131 L CB -0.444 41.508 42.059 -0.179 0.000 1.225 131 L HN 0.197 nan 8.230 nan 0.000 0.420 132 A N 0.000 122.731 122.820 -0.148 0.000 2.254 132 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 132 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 132 A CB 0.000 18.948 19.000 -0.088 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486