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 3mpo_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKLIAIDIXX XXXXXXXXXA QATIDAVQAA KAQGIKVVLC TGRPLTGVQP DATA SEQUENCE YLDAXDIDGD DQYAITFNGS VAQTISGKVL TNHSLTYEDY IDLEAWARKV DATA SEQUENCE RAHFQIETPD YIYTANKDIS AYTIAESYLV RXLIQYREVS ETPRDLTISK DATA SEQUENCE AXFVDYPQVI EQVKANXPQD FKDRFSVVQS APYFIEVXNR RASKGGTLSE DATA SEQUENCE LVDQLGLTAD DVXTLXXQGN DLTXIKYAGL GVAXXXXIDE VKEAAQAVTX DATA SEQUENCE XXXXXGVAAA IR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.126 176.117 0.015 0.000 1.063 3 I CA 0.000 61.304 61.300 0.007 0.000 1.566 3 I CB 0.000 38.004 38.000 0.006 0.000 1.214 4 K N 5.660 126.072 120.400 0.021 0.000 2.520 4 K HA 0.442 4.762 4.320 0.000 0.000 0.206 4 K C -0.695 175.930 176.600 0.041 0.000 1.122 4 K CA -0.235 56.069 56.287 0.028 0.000 1.045 4 K CB 1.769 34.285 32.500 0.027 0.000 0.932 4 K HN 0.295 nan 8.250 nan 0.000 0.571 5 L N 1.660 122.908 121.223 0.042 0.000 2.562 5 L HA 0.498 4.838 4.340 0.000 0.000 0.266 5 L C -1.910 174.992 176.870 0.053 0.000 0.949 5 L CA -0.766 54.107 54.840 0.055 0.000 0.879 5 L CB 1.690 43.785 42.059 0.060 0.000 1.278 5 L HN 0.146 nan 8.230 nan 0.000 0.404 6 I N 4.671 125.273 120.570 0.053 0.000 2.389 6 I HA 0.694 4.864 4.170 0.000 0.000 0.288 6 I C 0.062 176.209 176.117 0.050 0.000 0.999 6 I CA -0.704 60.623 61.300 0.046 0.000 1.129 6 I CB 1.996 40.016 38.000 0.034 0.000 1.288 6 I HN 0.796 nan 8.210 nan 0.000 0.444 7 A N 8.240 131.090 122.820 0.050 0.000 2.260 7 A HA 0.788 5.108 4.320 0.000 0.000 0.314 7 A C -0.474 177.131 177.584 0.035 0.000 1.257 7 A CA -0.338 51.726 52.037 0.046 0.000 0.871 7 A CB 0.216 19.246 19.000 0.049 0.000 1.166 7 A HN 0.701 nan 8.150 nan 0.000 0.522 8 I N 2.699 123.287 120.570 0.030 0.000 2.411 8 I HA 0.194 4.364 4.170 0.000 0.000 0.284 8 I C -0.238 175.891 176.117 0.020 0.000 1.012 8 I CA -0.703 60.610 61.300 0.022 0.000 1.119 8 I CB 1.565 39.575 38.000 0.016 0.000 1.261 8 I HN 0.659 nan 8.210 nan 0.000 0.448 9 D N 6.025 126.436 120.400 0.017 0.000 2.349 9 D HA 0.474 5.114 4.640 0.000 0.000 0.239 9 D C -0.293 176.015 176.300 0.014 0.000 1.315 9 D CA 0.699 54.708 54.000 0.016 0.000 0.937 9 D CB 0.816 41.626 40.800 0.015 0.000 1.133 9 D HN 0.358 nan 8.370 nan 0.000 0.489 23 Q N 1.933 121.718 119.800 -0.025 0.000 2.152 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 23 Q C 2.005 177.995 176.000 -0.017 0.000 0.985 23 Q CA 3.177 58.970 55.803 -0.017 0.000 0.863 23 Q CB -0.146 28.586 28.738 -0.011 0.000 0.904 23 Q HN 1.355 nan 8.270 nan 0.000 0.422 24 A N -1.131 121.678 122.820 -0.018 0.000 1.978 24 A HA -0.186 4.134 4.320 0.000 0.000 0.220 24 A C 2.224 179.797 177.584 -0.018 0.000 1.170 24 A CA 1.956 53.983 52.037 -0.015 0.000 0.636 24 A CB -0.762 18.229 19.000 -0.015 0.000 0.810 24 A HN 0.467 nan 8.150 nan 0.000 0.448 25 T N -0.399 114.140 114.554 -0.026 0.000 2.894 25 T HA 0.084 4.434 4.350 0.000 0.000 0.258 25 T C 1.803 176.487 174.700 -0.026 0.000 1.043 25 T CA 0.823 62.904 62.100 -0.030 0.000 1.141 25 T CB -0.258 68.581 68.868 -0.048 0.000 0.873 25 T HN 0.378 nan 8.240 nan 0.000 0.449 26 I N 1.575 122.129 120.570 -0.026 0.000 2.118 26 I HA -0.264 3.906 4.170 0.000 0.000 0.241 26 I C 2.250 178.362 176.117 -0.009 0.000 1.070 26 I CA 1.539 62.829 61.300 -0.015 0.000 1.327 26 I CB -0.296 37.697 38.000 -0.011 0.000 1.034 26 I HN 0.205 nan 8.210 nan 0.000 0.405 27 D N 0.900 121.294 120.400 -0.009 0.000 2.104 27 D HA -0.155 4.485 4.640 0.000 0.000 0.194 27 D C 2.138 178.435 176.300 -0.005 0.000 0.994 27 D CA 1.598 55.594 54.000 -0.006 0.000 0.830 27 D CB -0.241 40.555 40.800 -0.006 0.000 0.959 27 D HN 0.367 nan 8.370 nan 0.000 0.452 28 A N 0.287 123.103 122.820 -0.006 0.000 2.125 28 A HA -0.081 4.239 4.320 0.000 0.000 0.219 28 A C 2.372 179.955 177.584 -0.002 0.000 1.156 28 A CA 0.889 52.923 52.037 -0.004 0.000 0.671 28 A CB -0.266 18.730 19.000 -0.006 0.000 0.794 28 A HN 0.154 nan 8.150 nan 0.000 0.459 29 V N -0.657 119.255 119.914 -0.003 0.000 2.374 29 V HA -0.157 3.963 4.120 0.000 0.000 0.241 29 V C 2.500 178.596 176.094 0.003 0.000 1.034 29 V CA 1.401 63.702 62.300 0.001 0.000 1.037 29 V CB -0.688 31.136 31.823 0.001 0.000 0.682 29 V HN 0.510 nan 8.190 nan 0.000 0.463 30 Q N 0.424 120.225 119.800 0.001 0.000 2.197 30 Q HA -0.288 4.052 4.340 0.000 0.000 0.211 30 Q C 2.283 178.284 176.000 0.001 0.000 0.993 30 Q CA 2.159 57.963 55.803 0.001 0.000 0.883 30 Q CB -0.757 27.981 28.738 -0.000 0.000 0.916 30 Q HN 0.657 nan 8.270 nan 0.000 0.418 31 A N 1.490 124.310 122.820 0.001 0.000 1.830 31 A HA -0.118 4.202 4.320 0.000 0.000 0.214 31 A C 2.401 179.987 177.584 0.004 0.000 1.218 31 A CA 2.332 54.370 52.037 0.002 0.000 0.628 31 A CB -1.319 17.682 19.000 0.001 0.000 0.860 31 A HN 0.409 nan 8.150 nan 0.000 0.454 32 A N -0.987 121.836 122.820 0.006 0.000 2.009 32 A HA -0.275 4.045 4.320 0.000 0.000 0.222 32 A C 2.155 179.746 177.584 0.012 0.000 1.175 32 A CA 2.381 54.424 52.037 0.009 0.000 0.651 32 A CB -0.564 18.443 19.000 0.012 0.000 0.815 32 A HN 0.559 nan 8.150 nan 0.000 0.459 33 K N -0.772 119.633 120.400 0.009 0.000 2.001 33 K HA -0.041 4.280 4.320 0.000 0.000 0.208 33 K C 2.363 178.967 176.600 0.007 0.000 1.048 33 K CA 1.129 57.421 56.287 0.009 0.000 0.932 33 K CB -0.388 32.115 32.500 0.005 0.000 0.715 33 K HN 0.408 nan 8.250 nan 0.000 0.437 34 A N 1.322 124.144 122.820 0.004 0.000 1.948 34 A HA -0.248 4.072 4.320 0.000 0.000 0.220 34 A C 1.944 179.531 177.584 0.005 0.000 1.177 34 A CA 1.807 53.846 52.037 0.003 0.000 0.636 34 A CB -0.624 18.377 19.000 0.002 0.000 0.815 34 A HN 0.554 nan 8.150 nan 0.000 0.449 35 Q N -0.830 118.973 119.800 0.006 0.000 2.541 35 Q HA 0.178 4.518 4.340 0.000 0.000 0.215 35 Q C 0.853 176.860 176.000 0.011 0.000 0.977 35 Q CA 0.710 56.518 55.803 0.008 0.000 0.934 35 Q CB -0.470 28.272 28.738 0.008 0.000 0.988 35 Q HN 0.999 nan 8.270 nan 0.000 0.521 36 G N 0.911 109.718 108.800 0.012 0.000 2.203 36 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 36 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 36 G C -0.228 174.686 174.900 0.024 0.000 1.058 36 G CA 0.105 45.215 45.100 0.016 0.000 0.781 36 G HN 0.356 nan 8.290 nan 0.000 0.496 37 I N -0.323 120.262 120.570 0.025 0.000 2.428 37 I HA 0.393 4.563 4.170 0.000 0.000 0.296 37 I C 0.309 176.453 176.117 0.045 0.000 0.985 37 I CA -1.074 60.247 61.300 0.034 0.000 1.260 37 I CB 1.400 39.417 38.000 0.029 0.000 1.389 37 I HN -0.165 nan 8.210 nan 0.000 0.484 38 K N 4.727 125.168 120.400 0.068 0.000 2.292 38 K HA 0.288 4.608 4.320 0.000 0.000 0.290 38 K C -0.892 175.762 176.600 0.089 0.000 1.083 38 K CA -0.143 56.205 56.287 0.101 0.000 0.918 38 K CB 0.662 33.265 32.500 0.172 0.000 1.089 38 K HN 0.242 nan 8.250 nan 0.000 0.473 39 V N 4.810 124.764 119.914 0.067 0.000 2.385 39 V HA 0.185 4.305 4.120 0.000 0.000 0.269 39 V C -0.352 175.785 176.094 0.072 0.000 1.043 39 V CA -0.722 61.612 62.300 0.058 0.000 0.906 39 V CB 1.382 33.226 31.823 0.035 0.000 0.995 39 V HN 0.339 nan 8.190 nan 0.000 0.467 40 V N 7.481 127.442 119.914 0.078 0.000 2.294 40 V HA 0.309 4.429 4.120 0.000 0.000 0.272 40 V C 0.053 176.182 176.094 0.058 0.000 1.027 40 V CA -0.625 61.727 62.300 0.087 0.000 0.823 40 V CB 1.258 33.139 31.823 0.097 0.000 1.030 40 V HN 0.556 nan 8.190 nan 0.000 0.457 41 L N 4.911 126.165 121.223 0.051 0.000 2.461 41 L HA 0.243 4.583 4.340 0.000 0.000 0.272 41 L C 0.128 177.017 176.870 0.031 0.000 1.197 41 L CA 0.705 55.570 54.840 0.042 0.000 0.836 41 L CB 0.564 42.652 42.059 0.048 0.000 1.105 41 L HN 0.663 nan 8.230 nan 0.000 0.477 42 C N 2.124 121.438 119.300 0.025 0.000 2.397 42 C HA 0.714 5.174 4.460 0.000 0.000 0.325 42 C C 0.333 175.326 174.990 0.006 0.000 1.201 42 C CA -0.716 58.309 59.018 0.012 0.000 1.377 42 C CB 1.083 28.832 27.740 0.014 0.000 2.038 42 C HN 0.860 nan 8.230 nan 0.000 0.457 43 T N 0.563 115.107 114.554 -0.018 0.000 2.864 43 T HA 0.600 4.950 4.350 0.000 0.000 0.299 43 T C 0.938 175.606 174.700 -0.053 0.000 1.166 43 T CA 0.456 62.539 62.100 -0.028 0.000 1.007 43 T CB 1.566 70.407 68.868 -0.044 0.000 1.219 43 T HN 0.756 nan 8.240 nan 0.000 0.506 44 G N 1.534 110.312 108.800 -0.036 0.000 2.551 44 G HA2 0.135 4.095 3.960 0.000 0.000 0.216 44 G HA3 0.135 4.095 3.960 0.000 0.000 0.216 44 G C 0.686 175.529 174.900 -0.095 0.000 1.137 44 G CA 0.114 45.199 45.100 -0.025 0.000 0.798 44 G HN 0.624 nan 8.290 nan 0.000 0.536 45 R N 0.580 120.988 120.500 -0.153 0.000 2.747 45 R HA 0.365 4.705 4.340 0.000 0.000 0.278 45 R C -2.193 173.715 176.300 -0.653 0.000 1.153 45 R CA -1.223 54.723 56.100 -0.257 0.000 1.206 45 R CB -0.020 30.185 30.300 -0.157 0.000 1.161 45 R HN 0.081 nan 8.270 nan 0.000 0.589 46 P HA 0.009 nan 4.420 nan 0.000 0.277 46 P C 0.302 177.324 177.300 -0.463 0.000 1.276 46 P CA -0.434 62.111 63.100 -0.924 0.000 0.788 46 P CB 0.412 31.902 31.700 -0.349 0.000 1.114 47 L N 0.784 121.816 121.223 -0.318 0.000 2.079 47 L HA -0.179 4.161 4.340 0.000 0.000 0.210 47 L C 2.117 178.879 176.870 -0.181 0.000 1.081 47 L CA 2.762 57.484 54.840 -0.196 0.000 0.752 47 L CB -1.762 40.223 42.059 -0.123 0.000 0.896 47 L HN 0.481 nan 8.230 nan 0.000 0.433 48 T N -4.116 110.333 114.554 -0.175 0.000 2.929 48 T HA -0.090 4.260 4.350 0.000 0.000 0.271 48 T C 1.917 176.502 174.700 -0.192 0.000 1.085 48 T CA 0.838 62.838 62.100 -0.166 0.000 1.125 48 T CB -1.236 67.544 68.868 -0.146 0.000 0.874 48 T HN 0.418 nan 8.240 nan 0.000 0.494 49 G N 1.347 110.026 108.800 -0.201 0.000 2.443 49 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 49 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 49 G C 1.509 176.246 174.900 -0.272 0.000 1.131 49 G CA 1.066 46.046 45.100 -0.200 0.000 0.775 49 G HN 0.760 nan 8.290 nan 0.000 0.547 50 V N -2.572 117.187 119.914 -0.259 0.000 3.605 50 V HA 0.247 4.367 4.120 0.000 0.000 0.284 50 V C 2.115 178.025 176.094 -0.307 0.000 1.386 50 V CA 0.838 62.954 62.300 -0.308 0.000 1.053 50 V CB 0.430 32.193 31.823 -0.099 0.000 0.857 50 V HN 0.205 nan 8.190 nan 0.000 0.436 51 Q N 2.206 121.859 119.800 -0.244 0.000 2.156 51 Q HA -0.154 4.186 4.340 0.000 0.000 0.211 51 Q C -0.106 175.780 176.000 -0.189 0.000 0.995 51 Q CA 3.169 58.863 55.803 -0.181 0.000 0.877 51 Q CB -1.587 27.056 28.738 -0.158 0.000 0.920 51 Q HN 0.526 nan 8.270 nan 0.000 0.416 52 P HA -0.163 nan 4.420 nan 0.000 0.215 52 P C 0.566 177.819 177.300 -0.078 0.000 1.153 52 P CA 1.412 64.374 63.100 -0.230 0.000 0.853 52 P CB -0.206 31.281 31.700 -0.355 0.000 0.788 53 Y N -0.985 119.293 120.300 -0.036 0.000 2.263 53 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 53 Y C 2.349 178.231 175.900 -0.029 0.000 1.130 53 Y CA 0.184 58.266 58.100 -0.029 0.000 1.179 53 Y CB -1.869 36.576 38.460 -0.026 0.000 0.998 53 Y HN -0.125 nan 8.280 nan 0.000 0.532 54 L N -0.225 121.048 121.223 0.084 0.000 2.046 54 L HA -0.231 4.109 4.340 0.000 0.000 0.208 54 L C 1.950 178.826 176.870 0.010 0.000 1.077 54 L CA 1.493 56.350 54.840 0.028 0.000 0.747 54 L CB -0.516 41.533 42.059 -0.017 0.000 0.896 54 L HN 0.110 nan 8.230 nan 0.000 0.432 55 D N 0.340 120.737 120.400 -0.004 0.000 2.117 55 D HA -0.056 4.584 4.640 0.000 0.000 0.197 55 D C 1.205 177.511 176.300 0.010 0.000 0.987 55 D CA 1.159 55.154 54.000 -0.009 0.000 0.829 55 D CB -0.124 40.662 40.800 -0.023 0.000 0.961 55 D HN 0.335 nan 8.370 nan 0.000 0.460 59 I N 3.130 123.690 120.570 -0.015 0.000 2.618 59 I HA 0.142 4.312 4.170 0.000 0.000 0.284 59 I C 0.225 176.314 176.117 -0.047 0.000 1.146 59 I CA 0.860 62.142 61.300 -0.030 0.000 1.425 59 I CB 0.480 38.468 38.000 -0.020 0.000 1.383 59 I HN 0.169 nan 8.210 nan 0.000 0.562 60 D N 3.586 123.944 120.400 -0.071 0.000 2.827 60 D HA 0.583 5.223 4.640 0.000 0.000 0.336 60 D C -0.295 175.940 176.300 -0.108 0.000 1.374 60 D CA 0.080 54.032 54.000 -0.080 0.000 0.794 60 D CB 0.375 41.140 40.800 -0.058 0.000 1.364 60 D HN 0.874 nan 8.370 nan 0.000 0.464 61 G N -0.425 108.317 108.800 -0.097 0.000 2.681 61 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 61 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 61 G C -0.145 174.675 174.900 -0.133 0.000 1.353 61 G CA 0.279 45.320 45.100 -0.098 0.000 0.872 61 G HN 0.700 nan 8.290 nan 0.000 0.557 62 D N 0.189 120.521 120.400 -0.113 0.000 2.348 62 D HA 0.197 4.837 4.640 0.000 0.000 0.211 62 D C 1.371 177.556 176.300 -0.191 0.000 0.998 62 D CA 0.918 54.855 54.000 -0.106 0.000 0.873 62 D CB 0.250 41.027 40.800 -0.038 0.000 0.925 62 D HN 0.361 nan 8.370 nan 0.000 0.524 63 D N -0.245 119.995 120.400 -0.268 0.000 2.398 63 D HA 0.046 4.686 4.640 0.000 0.000 0.210 63 D C 0.400 176.226 176.300 -0.790 0.000 1.094 63 D CA 0.180 53.971 54.000 -0.349 0.000 0.839 63 D CB 0.551 41.290 40.800 -0.101 0.000 0.963 63 D HN 0.120 nan 8.370 nan 0.000 0.506 64 Q N 0.216 119.559 119.800 -0.760 0.000 2.215 64 Q HA 0.450 4.790 4.340 0.000 0.000 0.256 64 Q C -0.700 174.756 176.000 -0.907 0.000 0.972 64 Q CA -0.499 54.899 55.803 -0.675 0.000 0.889 64 Q CB 1.609 30.185 28.738 -0.270 0.000 1.281 64 Q HN 0.085 nan 8.270 nan 0.000 0.456 65 Y N -1.080 119.220 120.300 0.000 0.000 2.609 65 Y HA 0.780 5.330 4.550 0.000 0.000 0.342 65 Y C -0.558 175.339 175.900 -0.005 0.000 1.058 65 Y CA -1.249 56.850 58.100 -0.002 0.000 1.055 65 Y CB 2.141 40.603 38.460 0.003 0.000 1.292 65 Y HN 0.624 nan 8.280 nan 0.000 0.476 66 A N 1.362 124.279 122.820 0.162 0.000 2.513 66 A HA 0.700 5.020 4.320 0.000 0.000 0.296 66 A C -1.820 175.797 177.584 0.056 0.000 1.052 66 A CA -0.496 51.585 52.037 0.074 0.000 0.714 66 A CB 0.640 19.652 19.000 0.020 0.000 1.279 66 A HN 0.628 nan 8.150 nan 0.000 0.397 67 I N 2.639 123.230 120.570 0.035 0.000 2.342 67 I HA 0.485 4.655 4.170 0.000 0.000 0.291 67 I C 0.969 177.079 176.117 -0.012 0.000 1.010 67 I CA 0.531 61.844 61.300 0.022 0.000 1.308 67 I CB 1.838 39.848 38.000 0.016 0.000 1.400 67 I HN 0.787 nan 8.210 nan 0.000 0.488 68 T N 1.438 115.977 114.554 -0.024 0.000 2.910 68 T HA 0.596 4.946 4.350 0.000 0.000 0.287 68 T C 0.065 174.740 174.700 -0.041 0.000 1.050 68 T CA -0.617 61.391 62.100 -0.153 0.000 1.011 68 T CB 0.842 69.493 68.868 -0.362 0.000 1.195 68 T HN 0.318 nan 8.240 nan 0.000 0.540 69 F N 0.945 120.886 119.950 -0.014 0.000 3.067 69 F HA -0.223 4.304 4.527 0.000 0.000 0.279 69 F C 0.865 176.655 175.800 -0.016 0.000 0.945 69 F CA 0.721 58.708 58.000 -0.023 0.000 0.948 69 F CB -2.764 36.221 39.000 -0.025 0.000 0.898 69 F HN 0.938 nan 8.300 nan 0.000 0.746 70 N N -1.385 117.368 118.700 0.088 0.000 2.708 70 N HA -0.161 4.579 4.740 0.000 0.000 0.249 70 N C 1.092 176.631 175.510 0.048 0.000 1.097 70 N CA 0.603 53.686 53.050 0.055 0.000 0.710 70 N CB -1.120 37.398 38.487 0.052 0.000 1.032 70 N HN 1.250 nan 8.380 nan 0.000 0.551 71 G N -1.558 107.280 108.800 0.063 0.000 2.141 71 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 71 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 71 G C 0.640 175.590 174.900 0.084 0.000 0.982 71 G CA 0.409 45.535 45.100 0.044 0.000 0.662 71 G HN 0.428 nan 8.290 nan 0.000 0.527 72 S N -1.215 114.571 115.700 0.143 0.000 2.527 72 S HA 0.463 4.933 4.470 0.000 0.000 0.222 72 S C 0.672 175.393 174.600 0.202 0.000 0.985 72 S CA 1.073 59.373 58.200 0.167 0.000 0.921 72 S CB 0.124 63.392 63.200 0.114 0.000 0.772 72 S HN 0.791 nan 8.310 nan 0.000 0.529 73 V N 0.572 120.614 119.914 0.213 0.000 2.891 73 V HA 0.726 4.846 4.120 0.000 0.000 0.304 73 V C -0.872 175.300 176.094 0.130 0.000 1.171 73 V CA -0.859 61.552 62.300 0.185 0.000 0.943 73 V CB 1.683 33.672 31.823 0.277 0.000 1.037 73 V HN 0.177 nan 8.190 nan 0.000 0.427 74 A N 4.352 127.229 122.820 0.095 0.000 2.374 74 A HA 1.002 5.322 4.320 0.000 0.000 0.317 74 A C -0.777 176.854 177.584 0.077 0.000 1.094 74 A CA -0.516 51.563 52.037 0.070 0.000 0.765 74 A CB 1.952 20.976 19.000 0.040 0.000 1.268 74 A HN 0.950 nan 8.150 nan 0.000 0.438 75 Q N -0.240 119.619 119.800 0.098 0.000 2.575 75 Q HA 0.631 4.972 4.340 0.000 0.000 0.290 75 Q C -0.780 175.318 176.000 0.163 0.000 0.963 75 Q CA -0.730 55.137 55.803 0.108 0.000 0.783 75 Q CB 1.096 29.874 28.738 0.066 0.000 1.467 75 Q HN 0.787 nan 8.270 nan 0.000 0.402 76 T N -1.112 113.523 114.554 0.135 0.000 2.910 76 T HA 0.261 4.611 4.350 0.000 0.000 0.293 76 T C 1.406 176.088 174.700 -0.031 0.000 1.015 76 T CA -0.775 61.355 62.100 0.049 0.000 1.094 76 T CB 0.309 69.187 68.868 0.016 0.000 0.968 76 T HN 0.544 nan 8.240 nan 0.000 0.521 77 I N 2.460 122.968 120.570 -0.103 0.000 2.502 77 I HA -0.165 4.005 4.170 0.000 0.000 0.258 77 I C 2.577 178.652 176.117 -0.069 0.000 1.172 77 I CA 1.577 62.826 61.300 -0.084 0.000 1.430 77 I CB -2.029 35.906 38.000 -0.108 0.000 1.086 77 I HN 0.914 nan 8.210 nan 0.000 0.440 78 S N -0.445 115.215 115.700 -0.066 0.000 2.496 78 S HA 0.273 4.743 4.470 0.000 0.000 0.224 78 S C 1.676 176.255 174.600 -0.034 0.000 0.996 78 S CA 0.617 58.788 58.200 -0.049 0.000 0.927 78 S CB 0.515 63.687 63.200 -0.047 0.000 0.774 78 S HN 0.537 nan 8.310 nan 0.000 0.524 79 G N 1.089 109.875 108.800 -0.023 0.000 2.705 79 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 79 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 79 G C -0.019 174.885 174.900 0.008 0.000 1.015 79 G CA -0.232 44.860 45.100 -0.013 0.000 0.743 79 G HN 0.629 nan 8.290 nan 0.000 0.476 80 K N 2.052 122.462 120.400 0.016 0.000 2.453 80 K HA 0.412 4.732 4.320 0.000 0.000 0.280 80 K C 0.588 177.214 176.600 0.042 0.000 1.045 80 K CA -0.203 56.101 56.287 0.028 0.000 1.059 80 K CB 0.530 33.050 32.500 0.032 0.000 0.901 80 K HN 0.056 nan 8.250 nan 0.000 0.475 81 V N 7.265 127.201 119.914 0.036 0.000 2.585 81 V HA -0.048 4.072 4.120 0.000 0.000 0.296 81 V C 1.322 177.437 176.094 0.035 0.000 1.035 81 V CA 0.178 62.502 62.300 0.041 0.000 1.084 81 V CB 0.781 32.623 31.823 0.032 0.000 0.953 81 V HN 0.823 nan 8.190 nan 0.000 0.483 82 L N 2.862 124.109 121.223 0.040 0.000 2.349 82 L HA 0.244 4.584 4.340 0.000 0.000 0.200 82 L C 1.109 177.980 176.870 0.001 0.000 1.064 82 L CA 0.727 55.583 54.840 0.026 0.000 0.821 82 L CB 0.273 42.352 42.059 0.034 0.000 1.027 82 L HN 0.721 nan 8.230 nan 0.000 0.476 83 T N 0.384 114.942 114.554 0.006 0.000 2.887 83 T HA 0.458 4.808 4.350 0.000 0.000 0.292 83 T C -1.617 173.070 174.700 -0.021 0.000 1.087 83 T CA -0.669 61.418 62.100 -0.022 0.000 1.009 83 T CB 1.766 70.639 68.868 0.009 0.000 1.203 83 T HN 0.426 nan 8.240 nan 0.000 0.518 84 N N 1.212 119.835 118.700 -0.129 0.000 2.636 84 N HA 0.220 4.960 4.740 0.000 0.000 0.261 84 N C -2.183 173.130 175.510 -0.327 0.000 1.195 84 N CA -0.631 52.362 53.050 -0.096 0.000 0.902 84 N CB 1.411 39.871 38.487 -0.044 0.000 1.627 84 N HN 0.665 nan 8.380 nan 0.000 0.491 85 H N 0.074 119.144 119.070 -0.000 0.000 2.953 85 H HA 0.477 5.033 4.556 0.000 0.000 0.290 85 H C -0.801 174.519 175.328 -0.013 0.000 1.113 85 H CA -0.214 55.834 56.048 -0.001 0.000 1.454 85 H CB 1.337 31.102 29.762 0.006 0.000 1.525 85 H HN 0.517 nan 8.280 nan 0.000 0.505 86 S N 1.893 117.619 115.700 0.043 0.000 2.739 86 S HA 0.529 4.999 4.470 0.000 0.000 0.306 86 S C -0.055 174.564 174.600 0.030 0.000 1.115 86 S CA -0.992 57.207 58.200 -0.002 0.000 0.985 86 S CB 1.338 64.512 63.200 -0.043 0.000 1.133 86 S HN 0.327 nan 8.310 nan 0.000 0.541 87 L N 1.985 123.207 121.223 -0.001 0.000 2.371 87 L HA 0.368 4.708 4.340 0.000 0.000 0.272 87 L C 1.204 178.104 176.870 0.050 0.000 1.124 87 L CA -0.615 54.251 54.840 0.043 0.000 0.816 87 L CB 0.598 42.623 42.059 -0.057 0.000 1.129 87 L HN 0.790 nan 8.230 nan 0.000 0.448 88 T N -1.606 113.011 114.554 0.104 0.000 2.766 88 T HA -0.013 4.337 4.350 0.000 0.000 0.295 88 T C 0.959 175.742 174.700 0.138 0.000 1.024 88 T CA 0.008 62.176 62.100 0.113 0.000 1.018 88 T CB 0.451 69.394 68.868 0.124 0.000 1.002 88 T HN 0.500 nan 8.240 nan 0.000 0.532 89 Y N 0.890 121.213 120.300 0.039 0.000 2.224 89 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 89 Y C 2.475 178.449 175.900 0.124 0.000 1.146 89 Y CA 1.888 60.027 58.100 0.065 0.000 1.182 89 Y CB -0.291 38.182 38.460 0.021 0.000 0.983 89 Y HN 0.771 nan 8.280 nan 0.000 0.524 90 E N 0.219 120.542 120.200 0.205 0.000 2.153 90 E HA -0.178 4.172 4.350 0.000 0.000 0.194 90 E C 1.763 178.412 176.600 0.081 0.000 0.988 90 E CA 1.454 57.932 56.400 0.130 0.000 0.811 90 E CB -0.306 29.474 29.700 0.133 0.000 0.746 90 E HN 0.487 nan 8.360 nan 0.000 0.466 91 D N -0.574 119.895 120.400 0.115 0.000 2.097 91 D HA -0.191 4.449 4.640 0.000 0.000 0.195 91 D C 1.807 178.076 176.300 -0.052 0.000 0.989 91 D CA 0.999 55.073 54.000 0.124 0.000 0.827 91 D CB -0.519 40.395 40.800 0.190 0.000 0.966 91 D HN 0.257 nan 8.370 nan 0.000 0.456 92 Y N 1.563 121.744 120.300 -0.198 0.000 2.165 92 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 92 Y C 2.182 177.918 175.900 -0.272 0.000 1.155 92 Y CA 1.297 59.245 58.100 -0.254 0.000 1.164 92 Y CB -0.471 37.773 38.460 -0.359 0.000 0.978 92 Y HN -0.068 nan 8.280 nan 0.000 0.513 93 I N 0.180 120.520 120.570 -0.383 0.000 2.163 93 I HA -0.342 3.828 4.170 0.000 0.000 0.243 93 I C 1.975 177.928 176.117 -0.272 0.000 1.085 93 I CA 1.776 62.850 61.300 -0.377 0.000 1.347 93 I CB -0.532 37.381 38.000 -0.146 0.000 1.044 93 I HN 0.237 nan 8.210 nan 0.000 0.408 94 D N 0.689 121.013 120.400 -0.127 0.000 2.078 94 D HA -0.157 4.484 4.640 0.000 0.000 0.193 94 D C 2.117 178.384 176.300 -0.056 0.000 0.990 94 D CA 1.107 55.117 54.000 0.016 0.000 0.827 94 D CB -0.363 40.537 40.800 0.166 0.000 0.975 94 D HN 0.052 nan 8.370 nan 0.000 0.451 95 L N 1.067 122.091 121.223 -0.332 0.000 2.012 95 L HA -0.141 4.199 4.340 0.000 0.000 0.210 95 L C 2.206 178.726 176.870 -0.584 0.000 1.073 95 L CA 1.566 56.134 54.840 -0.454 0.000 0.748 95 L CB -1.050 40.723 42.059 -0.477 0.000 0.891 95 L HN 0.108 nan 8.230 nan 0.000 0.431 96 E N -0.381 119.262 120.200 -0.929 0.000 2.106 96 E HA -0.143 4.207 4.350 0.000 0.000 0.192 96 E C 2.076 178.368 176.600 -0.513 0.000 0.984 96 E CA 1.166 56.881 56.400 -1.141 0.000 0.806 96 E CB 0.192 29.212 29.700 -1.132 0.000 0.750 96 E HN 0.399 nan 8.360 nan 0.000 0.458 97 A N -0.084 122.561 122.820 -0.293 0.000 2.015 97 A HA -0.158 4.162 4.320 0.000 0.000 0.219 97 A C 1.878 179.477 177.584 0.026 0.000 1.163 97 A CA 1.133 53.107 52.037 -0.105 0.000 0.646 97 A CB -0.948 18.028 19.000 -0.039 0.000 0.806 97 A HN 0.506 nan 8.150 nan 0.000 0.448 98 W N 0.389 121.647 121.300 -0.069 0.000 2.523 98 W HA 0.140 4.801 4.660 0.000 0.000 0.278 98 W C 2.328 178.844 176.519 -0.005 0.000 1.236 98 W CA 1.017 58.388 57.345 0.043 0.000 1.306 98 W CB -0.120 29.513 29.460 0.288 0.000 1.101 98 W HN 0.322 nan 8.180 nan 0.000 0.577 99 A N 0.856 123.667 122.820 -0.014 0.000 1.948 99 A HA -0.232 4.088 4.320 0.000 0.000 0.220 99 A C 2.019 179.484 177.584 -0.200 0.000 1.177 99 A CA 2.023 54.008 52.037 -0.088 0.000 0.636 99 A CB -0.646 18.327 19.000 -0.046 0.000 0.815 99 A HN 0.408 nan 8.150 nan 0.000 0.449 100 R N -0.891 119.501 120.500 -0.180 0.000 2.119 100 R HA 0.021 4.361 4.340 0.000 0.000 0.222 100 R C 2.205 178.399 176.300 -0.177 0.000 1.088 100 R CA 1.146 57.157 56.100 -0.149 0.000 0.984 100 R CB -0.189 30.048 30.300 -0.106 0.000 0.884 100 R HN 0.476 nan 8.270 nan 0.000 0.447 101 K N 0.235 120.503 120.400 -0.220 0.000 2.026 101 K HA -0.098 4.222 4.320 0.000 0.000 0.208 101 K C 1.774 178.192 176.600 -0.303 0.000 1.048 101 K CA 1.225 57.380 56.287 -0.220 0.000 0.929 101 K CB -0.061 32.319 32.500 -0.199 0.000 0.713 101 K HN -0.003 nan 8.250 nan 0.000 0.439 102 V N 0.694 120.289 119.914 -0.531 0.000 3.647 102 V HA 0.046 4.166 4.120 0.000 0.000 0.279 102 V C -0.339 175.554 176.094 -0.335 0.000 1.314 102 V CA 0.127 62.102 62.300 -0.543 0.000 1.125 102 V CB -0.524 30.666 31.823 -1.055 0.000 0.907 102 V HN 0.372 nan 8.190 nan 0.000 0.434 103 R N -0.394 119.956 120.500 -0.249 0.000 3.418 103 R HA -0.144 4.196 4.340 0.000 0.000 0.274 103 R C 0.009 176.270 176.300 -0.065 0.000 1.108 103 R CA 0.876 56.898 56.100 -0.130 0.000 0.741 103 R CB -2.391 27.860 30.300 -0.083 0.000 1.223 103 R HN 0.603 nan 8.270 nan 0.000 0.434 104 A N 0.149 122.934 122.820 -0.058 0.000 2.374 104 A HA 0.679 4.999 4.320 0.000 0.000 0.317 104 A C -0.238 177.463 177.584 0.196 0.000 1.094 104 A CA -0.712 51.391 52.037 0.110 0.000 0.765 104 A CB 0.805 19.862 19.000 0.095 0.000 1.268 104 A HN 0.345 nan 8.150 nan 0.000 0.438 105 H N -0.300 118.897 119.070 0.212 0.000 2.771 105 H HA 0.449 5.005 4.556 0.000 0.000 0.364 105 H C -1.031 174.519 175.328 0.371 0.000 1.133 105 H CA 1.301 57.498 56.048 0.249 0.000 1.423 105 H CB 0.405 30.285 29.762 0.196 0.000 1.425 105 H HN 0.554 nan 8.280 nan 0.000 0.606 106 F N 1.777 121.871 119.950 0.239 0.000 2.588 106 F HA 0.279 4.806 4.527 0.000 0.000 0.314 106 F C -1.403 174.459 175.800 0.102 0.000 1.134 106 F CA -0.519 57.561 58.000 0.133 0.000 0.961 106 F CB 1.361 40.413 39.000 0.087 0.000 1.239 106 F HN 0.667 nan 8.300 nan 0.000 0.448 107 Q N 6.564 126.008 119.800 -0.593 0.000 2.456 107 Q HA 0.789 5.129 4.340 0.000 0.000 0.283 107 Q C -1.736 173.869 176.000 -0.658 0.000 1.084 107 Q CA -1.142 54.428 55.803 -0.389 0.000 0.801 107 Q CB 3.306 31.962 28.738 -0.137 0.000 1.434 107 Q HN 0.783 nan 8.270 nan 0.000 0.419 108 I N -2.167 118.223 120.570 -0.299 0.000 2.608 108 I HA 0.642 4.812 4.170 0.000 0.000 0.295 108 I C -1.064 174.980 176.117 -0.122 0.000 1.049 108 I CA -1.007 60.135 61.300 -0.263 0.000 1.063 108 I CB 2.432 40.330 38.000 -0.170 0.000 1.248 108 I HN 0.676 nan 8.210 nan 0.000 0.424 109 E N 2.679 122.770 120.200 -0.182 0.000 2.191 109 E HA 0.570 4.920 4.350 0.000 0.000 0.278 109 E C -0.971 175.495 176.600 -0.223 0.000 0.972 109 E CA -0.494 55.836 56.400 -0.116 0.000 0.804 109 E CB 2.294 31.976 29.700 -0.030 0.000 1.110 109 E HN 0.661 nan 8.360 nan 0.000 0.394 110 T N 2.770 117.303 114.554 -0.035 0.000 2.924 110 T HA 0.261 4.612 4.350 0.000 0.000 0.291 110 T C -2.015 172.747 174.700 0.103 0.000 1.045 110 T CA -1.870 60.221 62.100 -0.016 0.000 1.015 110 T CB 1.427 70.403 68.868 0.180 0.000 1.103 110 T HN 0.212 nan 8.240 nan 0.000 0.496 111 P HA -0.037 nan 4.420 nan 0.000 0.223 111 P C 0.020 177.345 177.300 0.042 0.000 1.144 111 P CA 1.158 64.377 63.100 0.199 0.000 0.783 111 P CB 0.161 31.943 31.700 0.137 0.000 0.771 112 D N -4.342 116.036 120.400 -0.037 0.000 2.454 112 D HA 0.096 4.736 4.640 0.000 0.000 0.219 112 D C 0.018 175.926 176.300 -0.654 0.000 1.081 112 D CA 0.335 54.127 54.000 -0.348 0.000 0.867 112 D CB 0.012 40.580 40.800 -0.388 0.000 1.054 112 D HN 0.184 nan 8.370 nan 0.000 0.500 113 Y N -0.262 120.022 120.300 -0.025 0.000 2.544 113 Y HA 0.421 4.971 4.550 0.000 0.000 0.342 113 Y C -0.728 175.073 175.900 -0.165 0.000 1.062 113 Y CA -1.292 56.703 58.100 -0.175 0.000 1.023 113 Y CB 1.862 40.055 38.460 -0.445 0.000 1.308 113 Y HN -0.304 nan 8.280 nan 0.000 0.457 114 I N 2.712 123.279 120.570 -0.006 0.000 2.428 114 I HA 0.232 4.402 4.170 0.000 0.000 0.289 114 I C -1.138 174.892 176.117 -0.145 0.000 1.019 114 I CA -0.428 60.861 61.300 -0.018 0.000 1.351 114 I CB 0.617 38.628 38.000 0.017 0.000 1.412 114 I HN 0.469 nan 8.210 nan 0.000 0.513 115 Y N 3.486 123.790 120.300 0.006 0.000 2.376 115 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 115 Y C 0.319 176.230 175.900 0.018 0.000 0.965 115 Y CA -0.470 57.625 58.100 -0.009 0.000 1.078 115 Y CB 2.273 40.691 38.460 -0.071 0.000 1.193 115 Y HN 0.442 nan 8.280 nan 0.000 0.452 116 T N 0.971 115.654 114.554 0.215 0.000 2.900 116 T HA 0.657 5.007 4.350 0.000 0.000 0.303 116 T C -0.215 174.614 174.700 0.214 0.000 1.142 116 T CA -0.184 62.054 62.100 0.231 0.000 1.007 116 T CB 1.309 70.317 68.868 0.233 0.000 1.156 116 T HN 0.684 nan 8.240 nan 0.000 0.490 117 A N 2.908 125.868 122.820 0.233 0.000 2.387 117 A HA 0.347 4.667 4.320 0.000 0.000 0.234 117 A C 0.522 178.338 177.584 0.387 0.000 1.253 117 A CA -0.285 51.859 52.037 0.177 0.000 0.894 117 A CB -0.180 18.891 19.000 0.119 0.000 0.963 117 A HN 0.692 nan 8.150 nan 0.000 0.508 118 N N 1.221 120.139 118.700 0.364 0.000 2.416 118 N HA 0.101 4.842 4.740 0.000 0.000 0.265 118 N C 0.627 176.291 175.510 0.257 0.000 1.195 118 N CA 0.229 53.446 53.050 0.277 0.000 0.943 118 N CB 1.113 39.777 38.487 0.295 0.000 1.115 118 N HN 0.374 nan 8.380 nan 0.000 0.481 119 K N 0.521 121.005 120.400 0.141 0.000 2.155 119 K HA -0.019 4.301 4.320 0.000 0.000 0.203 119 K C -0.388 176.194 176.600 -0.030 0.000 1.052 119 K CA 0.747 56.989 56.287 -0.075 0.000 0.948 119 K CB 0.275 32.733 32.500 -0.072 0.000 0.728 119 K HN 0.379 nan 8.250 nan 0.000 0.448 120 D N 1.684 122.124 120.400 0.067 0.000 2.522 120 D HA 0.155 4.795 4.640 0.000 0.000 0.218 120 D C -0.235 176.193 176.300 0.214 0.000 1.149 120 D CA -0.031 54.039 54.000 0.116 0.000 0.981 120 D CB 0.014 40.904 40.800 0.149 0.000 1.041 120 D HN 0.073 nan 8.370 nan 0.000 0.518 121 I N 0.905 121.553 120.570 0.129 0.000 2.683 121 I HA -0.091 4.079 4.170 0.000 0.000 0.286 121 I C 1.276 177.421 176.117 0.047 0.000 1.175 121 I CA 0.073 61.459 61.300 0.143 0.000 1.429 121 I CB 0.395 38.446 38.000 0.084 0.000 1.371 121 I HN 0.127 nan 8.210 nan 0.000 0.569 122 S N 5.093 120.789 115.700 -0.007 0.000 2.552 122 S HA 0.135 4.605 4.470 0.000 0.000 0.289 122 S C 1.365 175.837 174.600 -0.213 0.000 1.304 122 S CA -0.034 57.989 58.200 -0.295 0.000 1.063 122 S CB 1.087 64.133 63.200 -0.257 0.000 0.848 122 S HN 0.736 nan 8.310 nan 0.000 0.499 123 A N 5.003 127.599 122.820 -0.375 0.000 1.986 123 A HA -0.098 4.222 4.320 0.000 0.000 0.220 123 A C 1.589 178.940 177.584 -0.387 0.000 1.171 123 A CA 1.872 53.668 52.037 -0.402 0.000 0.640 123 A CB -1.027 17.642 19.000 -0.550 0.000 0.811 123 A HN 0.984 nan 8.150 nan 0.000 0.451 124 Y N 0.047 120.214 120.300 -0.222 0.000 2.314 124 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 124 Y C 2.871 178.794 175.900 0.039 0.000 1.129 124 Y CA 1.455 59.451 58.100 -0.173 0.000 1.201 124 Y CB -1.061 37.272 38.460 -0.210 0.000 0.999 124 Y HN 0.243 nan 8.280 nan 0.000 0.541 125 T N 0.198 114.870 114.554 0.198 0.000 2.788 125 T HA -0.140 4.210 4.350 0.000 0.000 0.268 125 T C 1.803 176.581 174.700 0.130 0.000 1.044 125 T CA 1.431 63.645 62.100 0.190 0.000 1.139 125 T CB -0.379 68.580 68.868 0.152 0.000 0.867 125 T HN 0.098 nan 8.240 nan 0.000 0.454 126 I N 1.561 122.167 120.570 0.061 0.000 2.315 126 I HA -0.029 4.141 4.170 0.000 0.000 0.248 126 I C 2.593 178.757 176.117 0.078 0.000 1.117 126 I CA 0.554 61.883 61.300 0.048 0.000 1.404 126 I CB -0.848 37.142 38.000 -0.017 0.000 1.071 126 I HN 0.151 nan 8.210 nan 0.000 0.419 127 A N 0.208 123.059 122.820 0.051 0.000 1.851 127 A HA -0.293 4.027 4.320 0.000 0.000 0.216 127 A C 2.310 180.001 177.584 0.179 0.000 1.195 127 A CA 2.141 54.224 52.037 0.076 0.000 0.622 127 A CB -0.895 18.105 19.000 -0.001 0.000 0.831 127 A HN 0.418 nan 8.150 nan 0.000 0.444 128 E N 0.146 120.491 120.200 0.241 0.000 2.048 128 E HA -0.223 4.128 4.350 0.000 0.000 0.202 128 E C 2.212 178.917 176.600 0.174 0.000 1.021 128 E CA 2.114 58.680 56.400 0.275 0.000 0.825 128 E CB -0.603 29.317 29.700 0.367 0.000 0.756 128 E HN 0.475 nan 8.360 nan 0.000 0.454 129 S N -1.586 114.206 115.700 0.152 0.000 2.372 129 S HA -0.274 4.196 4.470 0.000 0.000 0.227 129 S C 2.005 176.672 174.600 0.112 0.000 1.044 129 S CA 1.691 59.958 58.200 0.112 0.000 1.050 129 S CB -0.748 62.518 63.200 0.110 0.000 0.901 129 S HN 0.579 nan 8.310 nan 0.000 0.447 130 Y N 1.290 121.606 120.300 0.027 0.000 2.220 130 Y HA 0.122 4.672 4.550 0.000 0.000 0.291 130 Y C 2.031 177.936 175.900 0.009 0.000 1.129 130 Y CA 1.572 59.679 58.100 0.011 0.000 1.161 130 Y CB -0.280 38.183 38.460 0.005 0.000 0.997 130 Y HN 0.243 nan 8.280 nan 0.000 0.522 131 L N -1.239 120.051 121.223 0.111 0.000 2.109 131 L HA -0.141 4.199 4.340 0.000 0.000 0.207 131 L C 1.982 178.820 176.870 -0.053 0.000 1.086 131 L CA 0.825 55.684 54.840 0.032 0.000 0.760 131 L CB -0.407 41.732 42.059 0.133 0.000 0.910 131 L HN 0.090 nan 8.230 nan 0.000 0.437 132 V N -1.151 118.751 119.914 -0.020 0.000 3.506 132 V HA 0.061 4.181 4.120 0.000 0.000 0.263 132 V C 0.829 176.860 176.094 -0.106 0.000 1.203 132 V CA 0.218 62.485 62.300 -0.054 0.000 1.133 132 V CB -0.546 31.273 31.823 -0.006 0.000 0.802 132 V HN 0.481 nan 8.190 nan 0.000 0.459 136 I N 1.320 121.935 120.570 0.076 0.000 2.406 136 I HA 0.337 4.507 4.170 0.000 0.000 0.290 136 I C -0.641 175.439 176.117 -0.062 0.000 0.999 136 I CA -0.383 60.926 61.300 0.015 0.000 1.124 136 I CB 2.001 40.030 38.000 0.049 0.000 1.289 136 I HN 0.478 nan 8.210 nan 0.000 0.441 137 Q N 5.449 125.097 119.800 -0.253 0.000 2.372 137 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 137 Q C -1.160 174.801 176.000 -0.066 0.000 0.993 137 Q CA -0.737 54.888 55.803 -0.296 0.000 0.854 137 Q CB 2.125 30.448 28.738 -0.691 0.000 1.231 137 Q HN 0.504 nan 8.270 nan 0.000 0.462 138 Y N 3.978 124.263 120.300 -0.025 0.000 2.402 138 Y HA 0.234 4.784 4.550 0.000 0.000 0.333 138 Y C -0.832 175.126 175.900 0.096 0.000 1.076 138 Y CA -0.083 58.050 58.100 0.056 0.000 1.299 138 Y CB 0.560 39.048 38.460 0.047 0.000 1.197 138 Y HN 0.407 nan 8.280 nan 0.000 0.517 139 R N 5.819 125.861 120.500 -0.764 0.000 2.538 139 R HA 0.152 4.492 4.340 0.000 0.000 0.292 139 R C -0.650 175.217 176.300 -0.721 0.000 1.008 139 R CA -0.883 54.862 56.100 -0.591 0.000 0.896 139 R CB 1.611 31.832 30.300 -0.132 0.000 1.187 139 R HN 0.896 nan 8.270 nan 0.000 0.440 140 E N 2.223 122.091 120.200 -0.553 0.000 2.438 140 E HA -0.029 4.321 4.350 0.000 0.000 0.261 140 E C 0.546 177.105 176.600 -0.068 0.000 1.103 140 E CA -0.226 56.062 56.400 -0.186 0.000 0.959 140 E CB 0.962 30.662 29.700 -0.001 0.000 0.958 140 E HN 0.195 nan 8.360 nan 0.000 0.447 141 V N 2.271 122.194 119.914 0.016 0.000 2.490 141 V HA -0.256 3.864 4.120 0.000 0.000 0.250 141 V C 2.400 178.559 176.094 0.108 0.000 1.061 141 V CA 2.615 64.965 62.300 0.084 0.000 1.064 141 V CB -0.765 31.084 31.823 0.043 0.000 0.670 141 V HN 0.814 nan 8.190 nan 0.000 0.461 142 S N -1.178 114.563 115.700 0.068 0.000 2.537 142 S HA -0.092 4.378 4.470 0.000 0.000 0.240 142 S C 1.532 176.168 174.600 0.060 0.000 0.981 142 S CA 1.215 59.461 58.200 0.076 0.000 0.948 142 S CB -0.175 63.054 63.200 0.048 0.000 0.759 142 S HN 0.694 nan 8.310 nan 0.000 0.531 143 E N 0.791 121.009 120.200 0.031 0.000 2.514 143 E HA 0.137 4.487 4.350 0.000 0.000 0.215 143 E C -0.262 176.312 176.600 -0.043 0.000 0.946 143 E CA 0.146 56.541 56.400 -0.009 0.000 1.038 143 E CB 0.483 30.165 29.700 -0.030 0.000 1.069 143 E HN 0.429 nan 8.360 nan 0.000 0.503 144 T N 4.676 119.203 114.554 -0.044 0.000 2.792 144 T HA 0.071 4.421 4.350 0.000 0.000 0.286 144 T C -2.466 172.171 174.700 -0.105 0.000 0.970 144 T CA -0.685 61.301 62.100 -0.190 0.000 1.187 144 T CB 0.404 69.110 68.868 -0.270 0.000 0.915 144 T HN -0.073 nan 8.240 nan 0.000 0.529 145 P HA 0.180 nan 4.420 nan 0.000 0.267 145 P C 0.770 177.968 177.300 -0.169 0.000 1.205 145 P CA -0.292 62.707 63.100 -0.168 0.000 0.765 145 P CB 0.585 32.183 31.700 -0.170 0.000 0.828 146 R N 2.221 122.538 120.500 -0.304 0.000 2.237 146 R HA -0.096 4.244 4.340 0.000 0.000 0.219 146 R C 0.740 176.890 176.300 -0.250 0.000 1.080 146 R CA 1.242 57.013 56.100 -0.548 0.000 0.995 146 R CB -0.154 29.758 30.300 -0.647 0.000 0.875 146 R HN 0.620 nan 8.270 nan 0.000 0.462 147 D N -0.311 119.993 120.400 -0.160 0.000 2.395 147 D HA -0.002 4.639 4.640 0.000 0.000 0.226 147 D C 0.030 176.288 176.300 -0.071 0.000 1.146 147 D CA -0.252 53.690 54.000 -0.097 0.000 0.830 147 D CB -0.059 40.695 40.800 -0.078 0.000 0.958 147 D HN -0.097 nan 8.370 nan 0.000 0.501 148 L N 0.951 122.121 121.223 -0.089 0.000 2.439 148 L HA 0.199 4.539 4.340 0.000 0.000 0.269 148 L C 0.613 177.444 176.870 -0.065 0.000 1.179 148 L CA 0.452 55.236 54.840 -0.094 0.000 0.828 148 L CB 1.077 43.012 42.059 -0.207 0.000 1.106 148 L HN -0.084 nan 8.230 nan 0.000 0.467 149 T N 4.810 119.335 114.554 -0.050 0.000 3.162 149 T HA 0.383 4.733 4.350 0.000 0.000 0.316 149 T C 0.451 175.084 174.700 -0.112 0.000 1.182 149 T CA -0.185 61.878 62.100 -0.061 0.000 1.015 149 T CB -0.742 68.104 68.868 -0.037 0.000 1.089 149 T HN 0.263 nan 8.240 nan 0.000 0.646 150 I N 2.574 123.065 120.570 -0.131 0.000 2.372 150 I HA 0.059 4.229 4.170 0.000 0.000 0.298 150 I C 1.369 177.344 176.117 -0.237 0.000 1.137 150 I CA -0.125 61.061 61.300 -0.190 0.000 1.314 150 I CB 0.406 38.304 38.000 -0.170 0.000 1.444 150 I HN 0.525 nan 8.210 nan 0.000 0.541 151 S N 4.356 119.815 115.700 -0.402 0.000 2.377 151 S HA -0.008 4.462 4.470 0.000 0.000 0.223 151 S C 0.742 175.053 174.600 -0.480 0.000 1.030 151 S CA 0.846 58.722 58.200 -0.540 0.000 0.970 151 S CB 0.081 62.563 63.200 -1.196 0.000 0.830 151 S HN 0.616 nan 8.310 nan 0.000 0.473 152 K N -0.084 120.005 120.400 -0.519 0.000 2.525 152 K HA 0.643 4.963 4.320 0.000 0.000 0.254 152 K C -1.469 174.925 176.600 -0.343 0.000 0.934 152 K CA -0.476 55.597 56.287 -0.356 0.000 0.802 152 K CB 1.841 34.173 32.500 -0.281 0.000 1.295 152 K HN 0.160 nan 8.250 nan 0.000 0.433 156 V N 4.036 124.188 119.914 0.397 0.000 2.376 156 V HA 0.849 4.969 4.120 0.000 0.000 0.287 156 V C -1.408 174.859 176.094 0.288 0.000 1.015 156 V CA 0.319 62.869 62.300 0.416 0.000 0.834 156 V CB 1.297 33.405 31.823 0.475 0.000 1.001 156 V HN 0.814 nan 8.190 nan 0.000 0.428 157 D N 3.926 124.393 120.400 0.112 0.000 2.710 157 D HA 0.261 4.901 4.640 0.000 0.000 0.276 157 D C -1.268 174.991 176.300 -0.069 0.000 1.267 157 D CA -0.347 53.687 54.000 0.057 0.000 0.772 157 D CB 1.473 42.396 40.800 0.206 0.000 1.299 157 D HN 0.425 nan 8.370 nan 0.000 0.421 158 Y N 0.863 121.360 120.300 0.329 0.000 2.904 158 Y HA 0.026 4.576 4.550 0.000 0.000 0.336 158 Y C -1.111 174.854 175.900 0.108 0.000 1.263 158 Y CA -0.608 57.650 58.100 0.263 0.000 1.547 158 Y CB -0.280 38.315 38.460 0.224 0.000 1.272 158 Y HN 0.255 nan 8.280 nan 0.000 0.596 159 P HA -0.309 nan 4.420 nan 0.000 0.218 159 P C 1.513 178.889 177.300 0.125 0.000 1.154 159 P CA 2.192 65.373 63.100 0.134 0.000 0.872 159 P CB 0.133 31.907 31.700 0.124 0.000 0.790 160 Q N -0.573 119.312 119.800 0.141 0.000 2.170 160 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 160 Q C 1.911 177.972 176.000 0.102 0.000 0.976 160 Q CA 1.636 57.499 55.803 0.101 0.000 0.858 160 Q CB -1.518 27.267 28.738 0.078 0.000 0.907 160 Q HN 0.144 nan 8.270 nan 0.000 0.433 161 V N 1.511 121.512 119.914 0.145 0.000 2.283 161 V HA -0.199 3.922 4.120 0.000 0.000 0.243 161 V C 2.585 178.736 176.094 0.095 0.000 1.039 161 V CA 1.183 63.558 62.300 0.125 0.000 1.016 161 V CB -0.425 31.510 31.823 0.186 0.000 0.650 161 V HN 0.246 nan 8.190 nan 0.000 0.449 162 I N -0.022 120.615 120.570 0.112 0.000 2.208 162 I HA -0.192 3.978 4.170 0.000 0.000 0.245 162 I C 2.605 178.772 176.117 0.083 0.000 1.097 162 I CA 1.502 62.864 61.300 0.103 0.000 1.363 162 I CB -1.293 36.761 38.000 0.090 0.000 1.051 162 I HN 0.369 nan 8.210 nan 0.000 0.413 163 E N 0.269 120.513 120.200 0.073 0.000 2.118 163 E HA -0.260 4.090 4.350 0.000 0.000 0.195 163 E C 2.122 178.758 176.600 0.059 0.000 0.992 163 E CA 1.141 57.579 56.400 0.063 0.000 0.804 163 E CB -0.167 29.567 29.700 0.056 0.000 0.741 163 E HN 0.457 nan 8.360 nan 0.000 0.458 164 Q N 0.321 120.152 119.800 0.051 0.000 2.119 164 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 164 Q C 2.131 178.159 176.000 0.047 0.000 0.972 164 Q CA 0.840 56.665 55.803 0.037 0.000 0.847 164 Q CB -0.124 28.622 28.738 0.014 0.000 0.903 164 Q HN 0.082 nan 8.270 nan 0.000 0.433 165 V N 0.813 120.751 119.914 0.039 0.000 2.261 165 V HA -0.267 3.853 4.120 0.000 0.000 0.246 165 V C 2.331 178.533 176.094 0.181 0.000 1.047 165 V CA 2.183 64.532 62.300 0.083 0.000 1.015 165 V CB -0.680 31.135 31.823 -0.014 0.000 0.642 165 V HN 0.440 nan 8.190 nan 0.000 0.446 166 K N 0.530 121.002 120.400 0.119 0.000 2.063 166 K HA -0.200 4.120 4.320 0.000 0.000 0.208 166 K C 2.013 178.670 176.600 0.094 0.000 1.048 166 K CA 1.776 58.127 56.287 0.106 0.000 0.928 166 K CB -0.325 32.225 32.500 0.083 0.000 0.713 166 K HN 0.438 nan 8.250 nan 0.000 0.442 167 A N 0.924 123.796 122.820 0.087 0.000 2.168 167 A HA -0.022 4.298 4.320 0.000 0.000 0.215 167 A C 0.598 178.235 177.584 0.089 0.000 1.152 167 A CA 0.599 52.679 52.037 0.071 0.000 0.716 167 A CB -0.150 18.884 19.000 0.056 0.000 0.794 167 A HN 0.313 nan 8.150 nan 0.000 0.465 171 Q N 1.242 120.906 119.800 -0.228 0.000 2.173 171 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 171 Q C 1.413 177.327 176.000 -0.142 0.000 0.989 171 Q CA 2.617 58.336 55.803 -0.140 0.000 0.872 171 Q CB -0.367 28.308 28.738 -0.105 0.000 0.909 171 Q HN 0.602 nan 8.270 nan 0.000 0.420 172 D N -1.376 118.885 120.400 -0.232 0.000 2.123 172 D HA -0.170 4.470 4.640 0.000 0.000 0.196 172 D C 1.253 177.535 176.300 -0.031 0.000 0.992 172 D CA 1.230 55.120 54.000 -0.184 0.000 0.833 172 D CB -0.180 40.460 40.800 -0.267 0.000 0.954 172 D HN 0.305 nan 8.370 nan 0.000 0.455 173 F N 0.928 120.834 119.950 -0.074 0.000 2.146 173 F HA 0.096 4.623 4.527 0.000 0.000 0.298 173 F C 2.343 178.195 175.800 0.087 0.000 1.096 173 F CA 0.733 58.786 58.000 0.089 0.000 1.275 173 F CB -0.815 38.232 39.000 0.078 0.000 1.008 173 F HN -0.022 nan 8.300 nan 0.000 0.480 174 K N 0.084 120.592 120.400 0.181 0.000 2.103 174 K HA -0.180 4.140 4.320 0.000 0.000 0.207 174 K C 1.608 178.241 176.600 0.055 0.000 1.048 174 K CA 1.702 58.055 56.287 0.110 0.000 0.930 174 K CB -0.194 32.332 32.500 0.042 0.000 0.716 174 K HN 0.152 nan 8.250 nan 0.000 0.444 175 D N -0.060 120.339 120.400 -0.001 0.000 2.137 175 D HA -0.049 4.591 4.640 0.000 0.000 0.202 175 D C 1.914 178.142 176.300 -0.119 0.000 0.970 175 D CA 0.991 54.961 54.000 -0.050 0.000 0.837 175 D CB -0.005 40.755 40.800 -0.066 0.000 0.981 175 D HN 0.098 nan 8.370 nan 0.000 0.475 176 R N -0.877 119.479 120.500 -0.239 0.000 2.115 176 R HA 0.042 4.382 4.340 0.000 0.000 0.226 176 R C 0.298 176.170 176.300 -0.714 0.000 1.100 176 R CA 0.758 56.502 56.100 -0.594 0.000 0.980 176 R CB 0.123 29.832 30.300 -0.985 0.000 0.875 176 R HN 0.138 nan 8.270 nan 0.000 0.445 177 F N -2.057 117.920 119.950 0.045 0.000 2.740 177 F HA 0.327 4.854 4.527 0.000 0.000 0.357 177 F C 0.199 176.013 175.800 0.023 0.000 1.141 177 F CA -1.359 56.654 58.000 0.021 0.000 1.044 177 F CB 0.816 39.815 39.000 -0.001 0.000 1.430 177 F HN -0.358 nan 8.300 nan 0.000 0.518 178 S N 0.551 116.397 115.700 0.244 0.000 2.475 178 S HA 0.655 5.125 4.470 0.000 0.000 0.281 178 S C -1.234 173.449 174.600 0.139 0.000 1.198 178 S CA -0.364 57.920 58.200 0.140 0.000 1.063 178 S CB 0.382 63.633 63.200 0.086 0.000 0.972 178 S HN 0.424 nan 8.310 nan 0.000 0.486 179 V N 6.582 126.572 119.914 0.128 0.000 2.340 179 V HA 0.477 4.597 4.120 0.000 0.000 0.277 179 V C -0.210 175.946 176.094 0.103 0.000 1.017 179 V CA -0.629 61.750 62.300 0.131 0.000 0.820 179 V CB 1.009 32.939 31.823 0.178 0.000 1.028 179 V HN 0.852 nan 8.190 nan 0.000 0.436 180 V N 2.420 122.384 119.914 0.083 0.000 2.769 180 V HA 0.653 4.773 4.120 0.000 0.000 0.312 180 V C -0.378 175.759 176.094 0.073 0.000 1.061 180 V CA -0.767 61.574 62.300 0.069 0.000 0.931 180 V CB 1.956 33.808 31.823 0.049 0.000 1.010 180 V HN 0.839 nan 8.190 nan 0.000 0.433 181 Q N 2.672 122.510 119.800 0.064 0.000 2.423 181 Q HA 0.308 4.648 4.340 0.000 0.000 0.235 181 Q C 1.022 177.038 176.000 0.026 0.000 1.100 181 Q CA 0.340 56.178 55.803 0.057 0.000 0.908 181 Q CB 1.123 29.889 28.738 0.048 0.000 1.312 181 Q HN 1.175 nan 8.270 nan 0.000 0.497 182 S N 2.247 117.967 115.700 0.033 0.000 2.562 182 S HA 0.333 4.803 4.470 0.000 0.000 0.221 182 S C 0.385 174.958 174.600 -0.045 0.000 0.975 182 S CA 0.274 58.487 58.200 0.021 0.000 0.918 182 S CB 0.364 63.596 63.200 0.055 0.000 0.772 182 S HN 0.592 nan 8.310 nan 0.000 0.531 183 A N 0.788 123.520 122.820 -0.147 0.000 2.586 183 A HA 0.705 5.025 4.320 0.000 0.000 0.290 183 A C -2.718 174.623 177.584 -0.404 0.000 1.086 183 A CA -1.265 50.515 52.037 -0.428 0.000 0.665 183 A CB 0.093 18.448 19.000 -1.074 0.000 1.279 183 A HN 0.056 nan 8.150 nan 0.000 0.423 184 P HA -0.054 nan 4.420 nan 0.000 0.221 184 P C 0.620 177.811 177.300 -0.182 0.000 1.150 184 P CA 1.777 64.783 63.100 -0.156 0.000 0.800 184 P CB -0.160 31.540 31.700 -0.000 0.000 0.787 185 Y N -4.965 115.140 120.300 -0.326 0.000 2.449 185 Y HA 0.439 4.989 4.550 0.000 0.000 0.254 185 Y C 0.394 176.091 175.900 -0.339 0.000 1.140 185 Y CA -0.896 56.846 58.100 -0.597 0.000 1.272 185 Y CB -0.397 37.227 38.460 -1.394 0.000 1.114 185 Y HN -0.292 nan 8.280 nan 0.000 0.525 186 F N 1.941 121.651 119.950 -0.399 0.000 2.522 186 F HA 0.657 5.184 4.527 0.000 0.000 0.324 186 F C -0.444 175.321 175.800 -0.058 0.000 1.077 186 F CA -2.861 55.037 58.000 -0.171 0.000 0.944 186 F CB 1.750 40.617 39.000 -0.222 0.000 1.175 186 F HN -0.209 nan 8.300 nan 0.000 0.468 187 I N 2.910 123.647 120.570 0.278 0.000 2.500 187 I HA 0.237 4.407 4.170 0.000 0.000 0.286 187 I C -0.785 175.408 176.117 0.127 0.000 1.063 187 I CA -0.589 60.850 61.300 0.231 0.000 1.062 187 I CB 1.875 40.093 38.000 0.364 0.000 1.223 187 I HN 0.514 nan 8.210 nan 0.000 0.435 188 E N 5.859 126.075 120.200 0.027 0.000 2.231 188 E HA 0.647 4.997 4.350 0.000 0.000 0.277 188 E C -0.849 175.717 176.600 -0.056 0.000 0.999 188 E CA -0.659 55.688 56.400 -0.088 0.000 0.827 188 E CB 2.856 32.498 29.700 -0.096 0.000 1.101 188 E HN 0.212 nan 8.360 nan 0.000 0.393 192 R N 1.759 122.326 120.500 0.111 0.000 2.159 192 R HA -0.039 4.301 4.340 0.000 0.000 0.237 192 R C 0.444 176.756 176.300 0.021 0.000 1.131 192 R CA 1.408 57.544 56.100 0.059 0.000 0.982 192 R CB 0.165 30.471 30.300 0.011 0.000 0.868 192 R HN 0.527 nan 8.270 nan 0.000 0.453 193 R N -0.398 120.106 120.500 0.007 0.000 2.443 193 R HA 0.488 4.828 4.340 0.000 0.000 0.287 193 R C -1.752 174.477 176.300 -0.118 0.000 1.425 193 R CA -0.264 55.811 56.100 -0.041 0.000 1.300 193 R CB 1.531 31.812 30.300 -0.031 0.000 1.129 193 R HN 0.074 nan 8.270 nan 0.000 0.577 194 A N 1.863 124.613 122.820 -0.117 0.000 2.686 194 A HA 0.353 4.673 4.320 0.000 0.000 0.299 194 A C -0.807 176.714 177.584 -0.105 0.000 1.151 194 A CA -0.648 51.280 52.037 -0.183 0.000 0.851 194 A CB 0.752 19.703 19.000 -0.082 0.000 1.448 194 A HN 0.713 nan 8.150 nan 0.000 0.404 195 S N 0.853 116.479 115.700 -0.123 0.000 2.681 195 S HA 0.564 5.034 4.470 0.000 0.000 0.299 195 S C 0.756 175.315 174.600 -0.069 0.000 1.113 195 S CA -0.733 57.425 58.200 -0.070 0.000 1.013 195 S CB 1.630 64.794 63.200 -0.059 0.000 1.076 195 S HN 0.514 nan 8.310 nan 0.000 0.534 196 K N 0.745 121.122 120.400 -0.038 0.000 2.097 196 K HA 0.014 4.334 4.320 0.000 0.000 0.205 196 K C 2.181 178.741 176.600 -0.065 0.000 1.050 196 K CA 1.192 57.458 56.287 -0.035 0.000 0.938 196 K CB -0.755 31.738 32.500 -0.012 0.000 0.718 196 K HN 0.753 nan 8.250 nan 0.000 0.442 197 G N 1.252 110.016 108.800 -0.060 0.000 2.453 197 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 197 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 197 G C 1.636 176.426 174.900 -0.183 0.000 1.201 197 G CA 0.977 46.028 45.100 -0.081 0.000 0.784 197 G HN 0.407 nan 8.290 nan 0.000 0.545 198 G N -0.170 108.542 108.800 -0.148 0.000 2.442 198 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 198 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 198 G C 1.819 176.598 174.900 -0.203 0.000 1.141 198 G CA 1.783 46.777 45.100 -0.176 0.000 0.763 198 G HN 0.415 nan 8.290 nan 0.000 0.554 199 T N 0.718 115.170 114.554 -0.170 0.000 2.896 199 T HA -0.019 4.331 4.350 0.000 0.000 0.263 199 T C 2.230 176.845 174.700 -0.142 0.000 1.050 199 T CA 0.806 62.843 62.100 -0.106 0.000 1.140 199 T CB -0.128 68.716 68.868 -0.040 0.000 0.877 199 T HN 0.142 nan 8.240 nan 0.000 0.457 200 L N 1.593 122.697 121.223 -0.198 0.000 2.127 200 L HA -0.088 4.252 4.340 0.000 0.000 0.211 200 L C 2.549 179.183 176.870 -0.393 0.000 1.089 200 L CA 1.780 56.478 54.840 -0.235 0.000 0.757 200 L CB -0.758 41.174 42.059 -0.211 0.000 0.899 200 L HN 0.232 nan 8.230 nan 0.000 0.434 201 S N -0.891 114.423 115.700 -0.643 0.000 2.383 201 S HA -0.248 4.222 4.470 0.000 0.000 0.229 201 S C 1.849 176.319 174.600 -0.215 0.000 1.030 201 S CA 1.790 59.593 58.200 -0.663 0.000 1.002 201 S CB -0.321 62.558 63.200 -0.536 0.000 0.829 201 S HN 0.702 nan 8.310 nan 0.000 0.467 202 E N 0.211 120.320 120.200 -0.152 0.000 2.051 202 E HA -0.016 4.334 4.350 0.000 0.000 0.189 202 E C 2.070 178.622 176.600 -0.079 0.000 0.979 202 E CA 1.036 57.395 56.400 -0.068 0.000 0.803 202 E CB -0.317 29.375 29.700 -0.013 0.000 0.761 202 E HN 0.433 nan 8.360 nan 0.000 0.451 203 L N 0.903 122.061 121.223 -0.107 0.000 2.079 203 L HA -0.163 4.177 4.340 0.000 0.000 0.210 203 L C 2.122 178.899 176.870 -0.154 0.000 1.081 203 L CA 1.421 56.169 54.840 -0.154 0.000 0.752 203 L CB -0.332 41.629 42.059 -0.163 0.000 0.896 203 L HN -0.030 nan 8.230 nan 0.000 0.433 204 V N -0.095 119.765 119.914 -0.090 0.000 2.307 204 V HA -0.251 3.869 4.120 0.000 0.000 0.245 204 V C 2.166 178.256 176.094 -0.007 0.000 1.045 204 V CA 1.965 64.255 62.300 -0.017 0.000 1.024 204 V CB -0.680 31.212 31.823 0.116 0.000 0.651 204 V HN 0.455 nan 8.190 nan 0.000 0.449 205 D N -0.588 119.814 120.400 0.003 0.000 2.221 205 D HA -0.190 4.450 4.640 0.000 0.000 0.204 205 D C 2.193 178.482 176.300 -0.018 0.000 0.982 205 D CA 1.037 55.042 54.000 0.008 0.000 0.857 205 D CB -0.179 40.629 40.800 0.014 0.000 0.934 205 D HN 0.509 nan 8.370 nan 0.000 0.475 206 Q N -0.537 119.233 119.800 -0.050 0.000 2.331 206 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 206 Q C 1.684 177.642 176.000 -0.070 0.000 0.944 206 Q CA 0.301 56.067 55.803 -0.061 0.000 0.892 206 Q CB 0.310 28.995 28.738 -0.089 0.000 0.983 206 Q HN 0.306 nan 8.270 nan 0.000 0.482 207 L N -0.889 120.282 121.223 -0.087 0.000 2.607 207 L HA 0.227 4.567 4.340 0.000 0.000 0.228 207 L C 0.875 177.734 176.870 -0.018 0.000 1.123 207 L CA 0.159 54.957 54.840 -0.069 0.000 0.890 207 L CB 0.250 42.242 42.059 -0.112 0.000 1.103 207 L HN 0.268 nan 8.230 nan 0.000 0.468 208 G N 0.843 109.636 108.800 -0.012 0.000 2.198 208 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 208 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 208 G C -0.041 174.864 174.900 0.009 0.000 1.042 208 G CA 0.307 45.409 45.100 0.003 0.000 0.791 208 G HN 0.267 nan 8.290 nan 0.000 0.502 209 L N -1.407 119.824 121.223 0.012 0.000 2.293 209 L HA 0.990 5.330 4.340 0.000 0.000 0.264 209 L C 0.602 177.494 176.870 0.036 0.000 1.029 209 L CA -0.472 54.381 54.840 0.021 0.000 0.897 209 L CB 2.201 44.274 42.059 0.024 0.000 1.497 209 L HN 0.296 nan 8.230 nan 0.000 0.495 210 T N -2.106 112.466 114.554 0.030 0.000 2.868 210 T HA 0.515 4.865 4.350 0.000 0.000 0.306 210 T C 0.562 175.236 174.700 -0.042 0.000 1.224 210 T CA 0.134 62.243 62.100 0.016 0.000 1.012 210 T CB 1.673 70.533 68.868 -0.014 0.000 1.221 210 T HN 0.641 nan 8.240 nan 0.000 0.499 211 A N 1.580 124.285 122.820 -0.193 0.000 1.958 211 A HA -0.071 4.249 4.320 0.000 0.000 0.221 211 A C 1.392 178.820 177.584 -0.261 0.000 1.178 211 A CA 2.518 54.246 52.037 -0.515 0.000 0.642 211 A CB -1.136 17.285 19.000 -0.965 0.000 0.816 211 A HN 0.936 nan 8.150 nan 0.000 0.453 212 D N -0.237 120.067 120.400 -0.161 0.000 2.338 212 D HA 0.045 4.685 4.640 0.000 0.000 0.239 212 D C 0.391 176.658 176.300 -0.056 0.000 1.095 212 D CA 0.540 54.480 54.000 -0.099 0.000 0.888 212 D CB 0.171 40.926 40.800 -0.076 0.000 0.899 212 D HN 0.412 nan 8.370 nan 0.000 0.525 213 D N -0.333 120.042 120.400 -0.043 0.000 2.441 213 D HA 0.076 4.716 4.640 0.000 0.000 0.210 213 D C 0.428 176.731 176.300 0.005 0.000 1.102 213 D CA 0.196 54.189 54.000 -0.011 0.000 0.840 213 D CB 1.299 42.101 40.800 0.003 0.000 0.990 213 D HN 0.053 nan 8.370 nan 0.000 0.505 221 G N 0.060 108.870 108.800 0.015 0.000 2.727 221 G HA2 -0.003 3.957 3.960 0.000 0.000 0.203 221 G HA3 -0.003 3.957 3.960 0.000 0.000 0.203 221 G C 0.488 175.397 174.900 0.015 0.000 1.117 221 G CA 0.510 45.619 45.100 0.015 0.000 0.817 221 G HN 0.665 nan 8.290 nan 0.000 0.553 222 N N 0.292 119.001 118.700 0.016 0.000 2.410 222 N HA 0.107 4.847 4.740 0.000 0.000 0.231 222 N C -0.296 175.221 175.510 0.012 0.000 1.172 222 N CA -0.030 53.029 53.050 0.014 0.000 0.849 222 N CB 0.401 38.897 38.487 0.015 0.000 1.116 222 N HN -0.065 nan 8.380 nan 0.000 0.485 223 D N 0.222 120.630 120.400 0.014 0.000 2.433 223 D HA 0.127 4.767 4.640 0.000 0.000 0.211 223 D C 1.793 178.105 176.300 0.020 0.000 1.114 223 D CA -0.270 53.739 54.000 0.016 0.000 0.837 223 D CB 0.415 41.226 40.800 0.018 0.000 0.984 223 D HN 0.235 nan 8.370 nan 0.000 0.505 224 L N 0.973 122.207 121.223 0.018 0.000 2.021 224 L HA -0.150 4.190 4.340 0.000 0.000 0.215 224 L C 1.477 178.364 176.870 0.028 0.000 1.074 224 L CA 1.382 56.235 54.840 0.021 0.000 0.760 224 L CB -0.816 41.253 42.059 0.017 0.000 0.889 224 L HN 0.214 nan 8.230 nan 0.000 0.433 228 K N 0.181 120.619 120.400 0.064 0.000 2.147 228 K HA -0.142 4.178 4.320 0.000 0.000 0.205 228 K C 2.038 178.681 176.600 0.072 0.000 1.049 228 K CA 2.150 58.469 56.287 0.054 0.000 0.936 228 K CB -0.139 32.391 32.500 0.051 0.000 0.722 228 K HN 0.400 nan 8.250 nan 0.000 0.446 229 Y N 1.936 122.234 120.300 -0.004 0.000 2.109 229 Y HA -0.049 4.501 4.550 0.000 0.000 0.285 229 Y C 0.793 176.691 175.900 -0.004 0.000 1.131 229 Y CA 0.713 58.810 58.100 -0.005 0.000 1.121 229 Y CB -0.289 38.167 38.460 -0.006 0.000 0.987 229 Y HN -0.033 nan 8.280 nan 0.000 0.495 230 A N 0.825 123.671 122.820 0.042 0.000 2.584 230 A HA 0.126 4.447 4.320 0.000 0.000 0.239 230 A C 1.744 179.252 177.584 -0.126 0.000 1.043 230 A CA 0.571 52.575 52.037 -0.056 0.000 0.756 230 A CB -0.512 18.519 19.000 0.052 0.000 0.963 230 A HN 0.763 nan 8.150 nan 0.000 0.511 231 G N 1.183 109.885 108.800 -0.164 0.000 2.418 231 G HA2 0.042 4.003 3.960 0.000 0.000 0.217 231 G HA3 0.042 4.003 3.960 0.000 0.000 0.217 231 G C 0.655 175.519 174.900 -0.060 0.000 1.158 231 G CA 1.105 46.136 45.100 -0.115 0.000 0.771 231 G HN 0.826 nan 8.290 nan 0.000 0.545 232 L N 2.043 123.242 121.223 -0.040 0.000 2.603 232 L HA 0.622 4.962 4.340 0.000 0.000 0.242 232 L C 0.713 177.582 176.870 -0.003 0.000 1.169 232 L CA -0.583 54.246 54.840 -0.018 0.000 1.029 232 L CB 0.440 42.492 42.059 -0.012 0.000 1.361 232 L HN 0.026 nan 8.230 nan 0.000 0.439 233 G N 1.606 110.407 108.800 0.000 0.000 2.403 233 G HA2 0.507 4.467 3.960 0.000 0.000 0.259 233 G HA3 0.507 4.467 3.960 0.000 0.000 0.259 233 G C -1.013 173.893 174.900 0.011 0.000 1.244 233 G CA -0.213 44.896 45.100 0.015 0.000 0.849 233 G HN 0.242 nan 8.290 nan 0.000 0.532 234 V N 1.396 121.318 119.914 0.014 0.000 2.686 234 V HA 0.706 4.826 4.120 0.000 0.000 0.306 234 V C 0.478 176.579 176.094 0.011 0.000 1.065 234 V CA -0.680 61.626 62.300 0.010 0.000 0.894 234 V CB 1.263 33.090 31.823 0.008 0.000 1.004 234 V HN 1.158 nan 8.190 nan 0.000 0.424 241 D N -0.338 120.067 120.400 0.009 0.000 2.479 241 D HA 0.116 4.756 4.640 0.000 0.000 0.216 241 D C 1.090 177.395 176.300 0.008 0.000 1.110 241 D CA 0.555 54.560 54.000 0.008 0.000 0.841 241 D CB 0.768 41.572 40.800 0.007 0.000 1.040 241 D HN 0.657 nan 8.370 nan 0.000 0.505 242 E N 0.336 120.541 120.200 0.009 0.000 2.400 242 E HA 0.007 4.357 4.350 0.000 0.000 0.195 242 E C 1.568 178.174 176.600 0.010 0.000 1.012 242 E CA 0.174 56.579 56.400 0.009 0.000 0.875 242 E CB 0.604 30.310 29.700 0.010 0.000 0.859 242 E HN -0.083 nan 8.360 nan 0.000 0.498 243 V N 0.845 120.765 119.914 0.011 0.000 2.488 243 V HA -0.132 3.988 4.120 0.000 0.000 0.246 243 V C 2.001 178.102 176.094 0.011 0.000 1.046 243 V CA 1.558 63.865 62.300 0.012 0.000 1.053 243 V CB -0.109 31.722 31.823 0.013 0.000 0.679 243 V HN 0.163 nan 8.190 nan 0.000 0.458 244 K N -0.302 120.103 120.400 0.009 0.000 2.103 244 K HA -0.192 4.128 4.320 0.000 0.000 0.207 244 K C 1.902 178.506 176.600 0.007 0.000 1.048 244 K CA 1.749 58.040 56.287 0.007 0.000 0.930 244 K CB -0.129 32.375 32.500 0.006 0.000 0.716 244 K HN 0.589 nan 8.250 nan 0.000 0.444 245 E N 0.240 120.444 120.200 0.007 0.000 1.987 245 E HA -0.285 4.065 4.350 0.000 0.000 0.214 245 E C 2.006 178.609 176.600 0.006 0.000 1.012 245 E CA 1.376 57.779 56.400 0.006 0.000 0.881 245 E CB -0.310 29.394 29.700 0.007 0.000 0.806 245 E HN 0.345 nan 8.360 nan 0.000 0.516 246 A N 1.517 124.342 122.820 0.008 0.000 2.009 246 A HA -0.191 4.129 4.320 0.000 0.000 0.222 246 A C 1.412 179.001 177.584 0.008 0.000 1.175 246 A CA 1.409 53.451 52.037 0.009 0.000 0.651 246 A CB -1.039 17.969 19.000 0.013 0.000 0.815 246 A HN 0.406 nan 8.150 nan 0.000 0.459 247 A N -1.577 121.248 122.820 0.009 0.000 2.577 247 A HA 0.225 4.545 4.320 0.000 0.000 0.233 247 A C 0.717 178.303 177.584 0.003 0.000 1.076 247 A CA 0.887 52.928 52.037 0.008 0.000 0.767 247 A CB 0.037 19.042 19.000 0.008 0.000 1.017 247 A HN 0.477 nan 8.150 nan 0.000 0.511 248 Q N -0.656 119.145 119.800 0.002 0.000 2.247 248 Q HA 0.544 4.884 4.340 0.000 0.000 0.211 248 Q C 0.050 176.049 176.000 -0.001 0.000 0.861 248 Q CA 0.962 56.764 55.803 -0.002 0.000 0.949 248 Q CB 0.832 29.566 28.738 -0.007 0.000 1.115 248 Q HN 1.108 nan 8.270 nan 0.000 0.507 249 A N -1.269 121.552 122.820 0.001 0.000 2.490 249 A HA 0.707 5.027 4.320 0.000 0.000 0.292 249 A C -1.635 175.951 177.584 0.003 0.000 1.047 249 A CA -0.613 51.424 52.037 0.001 0.000 0.632 249 A CB 0.778 19.778 19.000 0.000 0.000 1.323 249 A HN -0.069 nan 8.150 nan 0.000 0.448 250 V N -0.358 119.557 119.914 0.002 0.000 3.087 250 V HA 0.843 4.963 4.120 0.000 0.000 0.306 250 V C -0.085 176.010 176.094 0.001 0.000 1.187 250 V CA -0.325 61.977 62.300 0.002 0.000 0.999 250 V CB 2.225 34.049 31.823 0.003 0.000 1.049 250 V HN 1.184 nan 8.190 nan 0.000 0.431 259 V N 1.613 121.519 119.914 -0.013 0.000 2.326 259 V HA 0.289 4.409 4.120 0.000 0.000 0.238 259 V C 3.121 179.209 176.094 -0.009 0.000 1.038 259 V CA 2.060 64.352 62.300 -0.012 0.000 1.032 259 V CB -1.216 30.595 31.823 -0.021 0.000 0.675 259 V HN 0.384 nan 8.190 nan 0.000 0.467 260 A N 0.808 123.621 122.820 -0.012 0.000 1.940 260 A HA -0.268 4.052 4.320 0.000 0.000 0.221 260 A C 2.427 180.007 177.584 -0.006 0.000 1.190 260 A CA 2.949 54.981 52.037 -0.009 0.000 0.647 260 A CB -1.090 17.903 19.000 -0.011 0.000 0.821 260 A HN 0.729 nan 8.150 nan 0.000 0.457 261 A N -0.292 122.524 122.820 -0.006 0.000 1.859 261 A HA 0.027 4.347 4.320 0.000 0.000 0.217 261 A C 2.579 180.162 177.584 -0.002 0.000 1.198 261 A CA 2.842 54.876 52.037 -0.004 0.000 0.629 261 A CB -1.258 17.739 19.000 -0.005 0.000 0.830 261 A HN 1.296 nan 8.150 nan 0.000 0.446 262 A N -0.448 122.370 122.820 -0.002 0.000 1.930 262 A HA -0.032 4.288 4.320 0.000 0.000 0.217 262 A C 2.138 179.723 177.584 0.001 0.000 1.175 262 A CA 1.396 53.434 52.037 0.000 0.000 0.627 262 A CB -0.605 18.396 19.000 0.002 0.000 0.815 262 A HN 0.523 nan 8.150 nan 0.000 0.443 263 I N -0.140 120.431 120.570 0.001 0.000 2.069 263 I HA -0.256 3.914 4.170 0.000 0.000 0.237 263 I C 1.532 177.651 176.117 0.002 0.000 1.053 263 I CA 1.256 62.558 61.300 0.002 0.000 1.311 263 I CB -0.455 37.546 38.000 0.001 0.000 1.030 263 I HN 0.373 nan 8.210 nan 0.000 0.398 264 R N 0.000 120.500 120.500 0.000 0.000 2.786 264 R HA 0.000 4.340 4.340 0.000 0.000 0.208 264 R CA 0.000 56.100 56.100 0.000 0.000 0.921 264 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 264 R HN 0.000 nan 8.270 nan 0.000 0.535