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 1kia_1_D DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHRNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.268 177.300 -0.054 0.000 1.155 18 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 18 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 19 D N 1.579 121.947 120.400 -0.053 0.000 2.182 19 D HA -0.191 4.449 4.640 0.000 0.000 0.201 19 D C 1.210 177.501 176.300 -0.014 0.000 0.986 19 D CA 2.060 56.032 54.000 -0.047 0.000 0.847 19 D CB 0.342 41.120 40.800 -0.035 0.000 0.942 19 D HN 0.644 nan 8.370 nan 0.000 0.467 20 Q N -2.927 116.832 119.800 -0.068 0.000 2.217 20 Q HA -0.302 4.038 4.340 0.000 0.000 0.170 20 Q C 0.167 175.946 176.000 -0.367 0.000 0.597 20 Q CA 1.406 57.103 55.803 -0.176 0.000 1.426 20 Q CB -1.352 27.274 28.738 -0.187 0.000 1.504 20 Q HN 0.521 nan 8.270 nan 0.000 0.860 21 Y N -2.583 117.618 120.300 -0.164 0.000 2.471 21 Y HA 0.474 5.024 4.550 0.000 0.000 0.249 21 Y C 1.694 177.519 175.900 -0.126 0.000 1.116 21 Y CA 0.411 58.403 58.100 -0.180 0.000 1.240 21 Y CB 0.334 38.640 38.460 -0.257 0.000 1.251 21 Y HN 0.266 nan 8.280 nan 0.000 0.527 22 A N 0.949 123.776 122.820 0.011 0.000 1.917 22 A HA -0.290 4.030 4.320 0.000 0.000 0.219 22 A C 2.073 179.652 177.584 -0.008 0.000 1.182 22 A CA 2.339 54.371 52.037 -0.007 0.000 0.633 22 A CB -0.714 18.272 19.000 -0.023 0.000 0.819 22 A HN 0.557 nan 8.150 nan 0.000 0.448 23 D N -1.242 119.146 120.400 -0.021 0.000 2.221 23 D HA 0.020 4.660 4.640 0.000 0.000 0.204 23 D C 1.413 177.715 176.300 0.002 0.000 0.982 23 D CA 1.736 55.730 54.000 -0.010 0.000 0.857 23 D CB -0.922 39.870 40.800 -0.013 0.000 0.934 23 D HN 1.064 nan 8.370 nan 0.000 0.475 24 G N 0.872 109.673 108.800 0.002 0.000 2.184 24 G HA2 -0.406 3.554 3.960 0.000 0.000 0.264 24 G HA3 -0.406 3.554 3.960 0.000 0.000 0.264 24 G C 0.957 175.861 174.900 0.006 0.000 0.975 24 G CA 0.892 46.008 45.100 0.027 0.000 0.642 24 G HN 0.521 nan 8.290 nan 0.000 0.536 25 E N 0.891 121.077 120.200 -0.024 0.000 2.072 25 E HA 0.228 4.578 4.350 0.000 0.000 0.191 25 E C 2.719 179.210 176.600 -0.181 0.000 0.985 25 E CA 2.356 58.741 56.400 -0.026 0.000 0.801 25 E CB -0.740 28.988 29.700 0.047 0.000 0.750 25 E HN 0.954 nan 8.360 nan 0.000 0.452 26 A N 0.774 123.370 122.820 -0.373 0.000 1.898 26 A HA 0.021 4.341 4.320 0.000 0.000 0.216 26 A C 2.442 179.892 177.584 -0.225 0.000 1.181 26 A CA 1.987 53.575 52.037 -0.749 0.000 0.620 26 A CB -1.004 17.558 19.000 -0.730 0.000 0.819 26 A HN 0.367 nan 8.150 nan 0.000 0.442 27 A N -0.186 122.569 122.820 -0.108 0.000 1.877 27 A HA -0.193 4.127 4.320 0.000 0.000 0.216 27 A C 2.239 179.685 177.584 -0.231 0.000 1.186 27 A CA 1.803 53.769 52.037 -0.119 0.000 0.620 27 A CB -0.579 18.428 19.000 0.011 0.000 0.822 27 A HN 0.546 nan 8.150 nan 0.000 0.443 28 R N -0.152 120.293 120.500 -0.092 0.000 2.133 28 R HA -0.155 4.185 4.340 0.000 0.000 0.247 28 R C 1.335 177.602 176.300 -0.055 0.000 1.151 28 R CA 2.163 58.238 56.100 -0.040 0.000 0.971 28 R CB -0.272 30.064 30.300 0.060 0.000 0.866 28 R HN 0.577 nan 8.270 nan 0.000 0.447 29 V N -3.779 116.123 119.914 -0.019 0.000 3.276 29 V HA 0.103 4.223 4.120 0.000 0.000 0.319 29 V C 1.552 177.713 176.094 0.112 0.000 1.427 29 V CA -0.631 61.702 62.300 0.054 0.000 1.102 29 V CB -0.484 31.410 31.823 0.118 0.000 1.020 29 V HN 0.346 nan 8.190 nan 0.000 0.456 30 W N 2.363 123.588 121.300 -0.124 0.000 2.335 30 W HA -0.229 4.431 4.660 0.000 0.000 0.311 30 W C 2.488 179.074 176.519 0.110 0.000 1.213 30 W CA 2.662 60.015 57.345 0.014 0.000 1.274 30 W CB 0.035 29.468 29.460 -0.045 0.000 1.148 30 W HN 0.553 nan 8.180 nan 0.000 0.498 31 Q N -0.253 119.626 119.800 0.131 0.000 2.112 31 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 31 Q C 1.978 178.005 176.000 0.044 0.000 0.987 31 Q CA 1.351 57.199 55.803 0.074 0.000 0.858 31 Q CB -1.398 27.378 28.738 0.063 0.000 0.905 31 Q HN 0.275 nan 8.270 nan 0.000 0.420 32 L N -0.189 121.075 121.223 0.068 0.000 2.141 32 L HA -0.075 4.265 4.340 0.000 0.000 0.209 32 L C 2.336 179.272 176.870 0.109 0.000 1.094 32 L CA 1.377 56.269 54.840 0.087 0.000 0.763 32 L CB -1.414 40.712 42.059 0.112 0.000 0.908 32 L HN 0.273 nan 8.230 nan 0.000 0.437 33 Y N -0.352 119.888 120.300 -0.099 0.000 2.163 33 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 33 Y C 2.552 178.388 175.900 -0.107 0.000 1.136 33 Y CA 1.226 59.219 58.100 -0.179 0.000 1.147 33 Y CB 0.145 38.290 38.460 -0.525 0.000 0.987 33 Y HN 0.044 nan 8.280 nan 0.000 0.509 34 I N -0.069 120.344 120.570 -0.261 0.000 2.315 34 I HA -0.144 4.026 4.170 0.000 0.000 0.248 34 I C 1.738 177.797 176.117 -0.096 0.000 1.117 34 I CA 1.199 62.384 61.300 -0.192 0.000 1.404 34 I CB -0.827 37.107 38.000 -0.110 0.000 1.071 34 I HN 0.592 nan 8.210 nan 0.000 0.419 35 G N 0.739 109.515 108.800 -0.040 0.000 2.554 35 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 35 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 35 G C -0.117 174.783 174.900 -0.001 0.000 1.172 35 G CA 0.078 45.174 45.100 -0.006 0.000 0.950 35 G HN 0.320 nan 8.290 nan 0.000 0.557 36 D N 1.728 122.125 120.400 -0.005 0.000 2.374 36 D HA 0.393 5.033 4.640 0.000 0.000 0.240 36 D C 2.000 178.293 176.300 -0.011 0.000 1.229 36 D CA 0.973 54.971 54.000 -0.003 0.000 0.895 36 D CB 0.874 41.669 40.800 -0.008 0.000 1.046 36 D HN 0.662 nan 8.370 nan 0.000 0.498 37 T N 3.441 117.997 114.554 0.004 0.000 2.759 37 T HA -0.223 4.127 4.350 0.000 0.000 0.269 37 T C 1.690 176.380 174.700 -0.017 0.000 1.042 37 T CA 1.219 63.324 62.100 0.008 0.000 1.140 37 T CB 0.108 69.002 68.868 0.043 0.000 0.864 37 T HN 0.374 nan 8.240 nan 0.000 0.455 38 R N 1.152 121.641 120.500 -0.019 0.000 2.081 38 R HA 0.043 4.383 4.340 0.000 0.000 0.235 38 R C 3.049 179.308 176.300 -0.067 0.000 1.131 38 R CA 1.552 57.627 56.100 -0.041 0.000 0.960 38 R CB -0.875 29.409 30.300 -0.027 0.000 0.856 38 R HN 0.520 nan 8.270 nan 0.000 0.436 39 S N 0.894 116.562 115.700 -0.053 0.000 2.402 39 S HA -0.162 4.308 4.470 0.000 0.000 0.229 39 S C 2.088 176.638 174.600 -0.083 0.000 1.021 39 S CA 1.220 59.383 58.200 -0.062 0.000 0.974 39 S CB -0.039 63.137 63.200 -0.040 0.000 0.800 39 S HN 0.415 nan 8.310 nan 0.000 0.484 40 R N 0.030 120.487 120.500 -0.072 0.000 2.057 40 R HA 0.021 4.361 4.340 0.000 0.000 0.229 40 R C 2.355 178.560 176.300 -0.159 0.000 1.136 40 R CA 2.015 58.077 56.100 -0.064 0.000 0.952 40 R CB -1.491 28.795 30.300 -0.023 0.000 0.848 40 R HN 0.309 nan 8.270 nan 0.000 0.430 41 T N -0.102 114.333 114.554 -0.198 0.000 2.929 41 T HA -0.012 4.338 4.350 0.000 0.000 0.271 41 T C 1.718 176.100 174.700 -0.531 0.000 1.085 41 T CA 1.101 62.944 62.100 -0.428 0.000 1.125 41 T CB -0.354 68.384 68.868 -0.217 0.000 0.874 41 T HN 0.521 nan 8.240 nan 0.000 0.494 42 A N 0.583 123.213 122.820 -0.316 0.000 1.940 42 A HA -0.030 4.290 4.320 0.000 0.000 0.219 42 A C 1.232 178.621 177.584 -0.324 0.000 1.176 42 A CA 1.112 52.997 52.037 -0.254 0.000 0.631 42 A CB -0.336 18.571 19.000 -0.155 0.000 0.814 42 A HN 0.587 nan 8.150 nan 0.000 0.446 43 E N -1.875 118.101 120.200 -0.372 0.000 2.390 43 E HA 0.294 4.644 4.350 0.000 0.000 0.261 43 E C 0.475 176.662 176.600 -0.688 0.000 1.076 43 E CA 0.401 56.605 56.400 -0.326 0.000 0.905 43 E CB 0.099 29.718 29.700 -0.135 0.000 0.984 43 E HN 0.627 nan 8.360 nan 0.000 0.427 44 Y N 0.776 120.819 120.300 -0.428 0.000 4.841 44 Y HA -0.443 4.107 4.550 0.000 0.000 0.223 44 Y C 1.153 176.868 175.900 -0.308 0.000 1.002 44 Y CA 1.733 59.429 58.100 -0.672 0.000 1.941 44 Y CB -1.766 35.487 38.460 -2.011 0.000 1.588 44 Y HN 0.570 nan 8.280 nan 0.000 0.555 45 K N 1.623 121.719 120.400 -0.508 0.000 2.057 45 K HA 0.109 4.429 4.320 0.000 0.000 0.206 45 K C 2.328 178.877 176.600 -0.085 0.000 1.050 45 K CA 1.601 57.714 56.287 -0.291 0.000 0.935 45 K CB -0.627 31.691 32.500 -0.303 0.000 0.715 45 K HN 0.520 nan 8.250 nan 0.000 0.439 46 A N 0.593 123.374 122.820 -0.066 0.000 1.883 46 A HA -0.168 4.152 4.320 0.000 0.000 0.217 46 A C 2.114 179.740 177.584 0.070 0.000 1.186 46 A CA 1.553 53.592 52.037 0.002 0.000 0.624 46 A CB -1.268 17.735 19.000 0.005 0.000 0.822 46 A HN 0.744 nan 8.150 nan 0.000 0.444 47 W N 0.175 121.436 121.300 -0.065 0.000 2.378 47 W HA -0.120 4.540 4.660 0.000 0.000 0.313 47 W C 1.785 178.323 176.519 0.032 0.000 1.197 47 W CA 1.726 59.073 57.345 0.002 0.000 1.304 47 W CB -0.405 29.075 29.460 0.034 0.000 1.148 47 W HN 0.281 nan 8.180 nan 0.000 0.494 48 L N 0.620 121.999 121.223 0.260 0.000 1.989 48 L HA -0.225 4.115 4.340 0.000 0.000 0.211 48 L C 2.306 179.082 176.870 -0.157 0.000 1.071 48 L CA 1.929 56.789 54.840 0.034 0.000 0.749 48 L CB -1.516 40.693 42.059 0.250 0.000 0.890 48 L HN 0.056 nan 8.230 nan 0.000 0.431 49 L N -0.147 121.044 121.223 -0.053 0.000 2.017 49 L HA -0.091 4.249 4.340 0.000 0.000 0.208 49 L C 2.572 179.437 176.870 -0.009 0.000 1.073 49 L CA 2.041 56.891 54.840 0.017 0.000 0.745 49 L CB -2.009 40.089 42.059 0.065 0.000 0.894 49 L HN 0.412 nan 8.230 nan 0.000 0.432 50 G N -0.745 108.006 108.800 -0.081 0.000 2.446 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 50 G C 1.657 176.460 174.900 -0.160 0.000 1.168 50 G CA 0.977 46.017 45.100 -0.101 0.000 0.771 50 G HN 0.366 nan 8.290 nan 0.000 0.551 51 L N 0.658 121.660 121.223 -0.369 0.000 2.012 51 L HA 0.009 4.349 4.340 0.000 0.000 0.210 51 L C 2.716 179.524 176.870 -0.102 0.000 1.073 51 L CA 1.481 56.102 54.840 -0.365 0.000 0.748 51 L CB -0.626 40.911 42.059 -0.871 0.000 0.891 51 L HN 0.238 nan 8.230 nan 0.000 0.431 52 L N -0.596 120.554 121.223 -0.122 0.000 1.989 52 L HA -0.222 4.118 4.340 0.000 0.000 0.211 52 L C 2.895 179.837 176.870 0.121 0.000 1.071 52 L CA 1.582 56.429 54.840 0.010 0.000 0.749 52 L CB -0.721 41.336 42.059 -0.003 0.000 0.890 52 L HN 0.310 nan 8.230 nan 0.000 0.431 53 R N -0.254 120.320 120.500 0.124 0.000 2.081 53 R HA -0.190 4.150 4.340 0.000 0.000 0.235 53 R C 2.105 178.412 176.300 0.011 0.000 1.131 53 R CA 1.062 57.204 56.100 0.070 0.000 0.960 53 R CB -0.733 29.592 30.300 0.042 0.000 0.856 53 R HN 0.489 nan 8.270 nan 0.000 0.436 54 Q N 0.788 120.578 119.800 -0.015 0.000 2.197 54 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 54 Q C 0.418 176.269 176.000 -0.248 0.000 0.984 54 Q CA 1.594 57.326 55.803 -0.119 0.000 0.869 54 Q CB 0.013 28.670 28.738 -0.135 0.000 0.906 54 Q HN 0.559 nan 8.270 nan 0.000 0.426 55 H N -1.902 117.132 119.070 -0.060 0.000 2.487 55 H HA 0.279 4.835 4.556 0.000 0.000 0.290 55 H C 0.378 175.663 175.328 -0.071 0.000 1.081 55 H CA 0.418 56.432 56.048 -0.056 0.000 1.116 55 H CB 0.563 30.288 29.762 -0.062 0.000 1.560 55 H HN 0.328 nan 8.280 nan 0.000 0.548 56 G N 1.099 109.893 108.800 -0.010 0.000 2.395 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 56 G C -0.147 174.494 174.900 -0.431 0.000 0.953 56 G CA 0.338 45.379 45.100 -0.099 0.000 1.207 56 G HN 0.472 nan 8.290 nan 0.000 0.503 57 C N 1.145 120.250 119.300 -0.324 0.000 2.307 57 C HA 0.656 5.116 4.460 0.000 0.000 0.340 57 C C 1.229 176.039 174.990 -0.300 0.000 1.275 57 C CA -0.695 58.149 59.018 -0.289 0.000 1.811 57 C CB 0.500 28.248 27.740 0.013 0.000 2.372 57 C HN 0.672 nan 8.230 nan 0.000 0.531 58 H N 0.380 119.580 119.070 0.217 0.000 3.091 58 H HA 0.202 4.758 4.556 0.000 0.000 0.249 58 H C 0.545 176.028 175.328 0.259 0.000 0.985 58 H CA -0.010 56.155 56.048 0.195 0.000 1.177 58 H CB 0.320 30.115 29.762 0.055 0.000 1.456 58 H HN 0.492 nan 8.280 nan 0.000 0.467 59 R N 2.079 122.761 120.500 0.303 0.000 2.215 59 R HA 0.441 4.781 4.340 0.000 0.000 0.337 59 R C -1.083 175.429 176.300 0.352 0.000 1.010 59 R CA -0.299 55.992 56.100 0.318 0.000 0.871 59 R CB 1.210 31.659 30.300 0.248 0.000 1.134 59 R HN -0.114 nan 8.270 nan 0.000 0.477 60 V N 5.586 125.673 119.914 0.288 0.000 2.448 60 V HA 0.331 4.451 4.120 0.000 0.000 0.295 60 V C -0.628 175.450 176.094 -0.026 0.000 1.025 60 V CA -0.943 61.423 62.300 0.111 0.000 0.859 60 V CB 1.772 33.572 31.823 -0.038 0.000 0.988 60 V HN 0.508 nan 8.190 nan 0.000 0.431 61 L N 4.034 125.068 121.223 -0.315 0.000 2.296 61 L HA 0.682 5.022 4.340 0.000 0.000 0.286 61 L C -0.578 176.140 176.870 -0.253 0.000 1.023 61 L CA 0.146 54.633 54.840 -0.588 0.000 0.812 61 L CB 1.507 42.679 42.059 -1.477 0.000 1.223 61 L HN 0.670 nan 8.230 nan 0.000 0.421 62 D N 3.481 123.815 120.400 -0.110 0.000 2.427 62 D HA 0.203 4.843 4.640 0.000 0.000 0.226 62 D C 0.822 177.149 176.300 0.045 0.000 1.076 62 D CA -0.279 53.717 54.000 -0.006 0.000 0.849 62 D CB 1.455 42.295 40.800 0.066 0.000 1.052 62 D HN 0.414 nan 8.370 nan 0.000 0.515 63 V N 1.962 121.924 119.914 0.080 0.000 3.306 63 V HA 0.322 4.442 4.120 0.000 0.000 0.264 63 V C 1.193 177.540 176.094 0.422 0.000 1.149 63 V CA 0.883 63.330 62.300 0.245 0.000 1.143 63 V CB -0.313 31.664 31.823 0.257 0.000 0.767 63 V HN 0.493 nan 8.190 nan 0.000 0.476 64 A N -1.114 121.875 122.820 0.281 0.000 2.701 64 A HA 0.307 4.627 4.320 0.000 0.000 0.297 64 A C 1.608 179.272 177.584 0.133 0.000 1.197 64 A CA 0.420 52.625 52.037 0.280 0.000 0.963 64 A CB -0.725 18.446 19.000 0.286 0.000 1.175 64 A HN 0.525 nan 8.150 nan 0.000 0.531 65 C N -0.557 118.810 119.300 0.112 0.000 2.366 65 C HA -0.027 4.433 4.460 0.000 0.000 0.271 65 C C 2.383 177.418 174.990 0.075 0.000 1.152 65 C CA 2.190 61.274 59.018 0.111 0.000 1.809 65 C CB -1.314 26.488 27.740 0.104 0.000 2.107 65 C HN 1.800 nan 8.230 nan 0.000 0.455 66 G N -0.597 108.181 108.800 -0.037 0.000 2.611 66 G HA2 -0.404 3.556 3.960 0.000 0.000 0.301 66 G HA3 -0.404 3.556 3.960 0.000 0.000 0.301 66 G C 0.906 175.785 174.900 -0.034 0.000 1.233 66 G CA 1.835 46.849 45.100 -0.144 0.000 0.993 66 G HN 1.396 nan 8.290 nan 0.000 0.553 67 T N -1.202 113.380 114.554 0.047 0.000 3.129 67 T HA 0.450 4.800 4.350 0.000 0.000 0.251 67 T C 2.207 177.068 174.700 0.269 0.000 1.117 67 T CA 1.459 63.663 62.100 0.173 0.000 1.034 67 T CB 0.219 69.216 68.868 0.215 0.000 0.968 67 T HN 2.740 nan 8.240 nan 0.000 0.526 68 G N 0.577 109.539 108.800 0.270 0.000 2.159 68 G HA2 -0.319 3.641 3.960 0.000 0.000 0.227 68 G HA3 -0.319 3.641 3.960 0.000 0.000 0.227 68 G C 0.850 175.913 174.900 0.270 0.000 0.986 68 G CA 0.029 45.357 45.100 0.381 0.000 0.651 68 G HN 0.479 nan 8.290 nan 0.000 0.523 69 V N 1.140 121.188 119.914 0.224 0.000 2.226 69 V HA -0.302 3.818 4.120 0.000 0.000 0.254 69 V C 2.436 178.599 176.094 0.116 0.000 1.065 69 V CA 2.780 65.182 62.300 0.170 0.000 1.039 69 V CB -0.464 31.463 31.823 0.174 0.000 0.653 69 V HN 0.496 nan 8.190 nan 0.000 0.450 70 D N -0.783 119.686 120.400 0.115 0.000 2.277 70 D HA -0.037 4.603 4.640 0.000 0.000 0.208 70 D C 2.364 178.662 176.300 -0.002 0.000 0.962 70 D CA 1.183 55.232 54.000 0.081 0.000 0.865 70 D CB 0.104 40.973 40.800 0.115 0.000 0.939 70 D HN 0.417 nan 8.370 nan 0.000 0.510 71 S N 0.720 116.429 115.700 0.014 0.000 2.355 71 S HA -0.042 4.428 4.470 0.000 0.000 0.222 71 S C 2.175 176.532 174.600 -0.405 0.000 1.031 71 S CA 0.315 58.459 58.200 -0.095 0.000 0.993 71 S CB 0.006 63.322 63.200 0.194 0.000 0.859 71 S HN 0.200 nan 8.310 nan 0.000 0.453 72 I N 1.425 121.786 120.570 -0.349 0.000 2.208 72 I HA -0.257 3.913 4.170 0.000 0.000 0.245 72 I C 2.583 178.563 176.117 -0.229 0.000 1.097 72 I CA 1.263 62.331 61.300 -0.388 0.000 1.363 72 I CB -0.277 37.724 38.000 0.003 0.000 1.051 72 I HN 0.363 nan 8.210 nan 0.000 0.413 73 M N 0.520 120.052 119.600 -0.112 0.000 2.080 73 M HA -0.239 4.241 4.480 0.000 0.000 0.260 73 M C 2.344 178.591 176.300 -0.088 0.000 1.068 73 M CA 2.021 57.280 55.300 -0.067 0.000 1.109 73 M CB -0.213 32.362 32.600 -0.041 0.000 1.342 73 M HN 0.237 nan 8.290 nan 0.000 0.405 74 L N -0.629 120.508 121.223 -0.143 0.000 2.141 74 L HA -0.180 4.160 4.340 0.000 0.000 0.209 74 L C 2.348 179.189 176.870 -0.049 0.000 1.094 74 L CA 0.645 55.415 54.840 -0.117 0.000 0.763 74 L CB -0.658 41.239 42.059 -0.270 0.000 0.908 74 L HN 0.177 nan 8.230 nan 0.000 0.437 75 V N 0.043 119.765 119.914 -0.321 0.000 2.270 75 V HA -0.261 3.859 4.120 0.000 0.000 0.245 75 V C 2.339 178.244 176.094 -0.314 0.000 1.043 75 V CA 1.765 63.775 62.300 -0.483 0.000 1.014 75 V CB -0.404 30.735 31.823 -1.140 0.000 0.645 75 V HN 0.457 nan 8.190 nan 0.000 0.447 76 E N -0.246 119.813 120.200 -0.234 0.000 2.118 76 E HA -0.214 4.136 4.350 0.000 0.000 0.195 76 E C 1.782 178.380 176.600 -0.004 0.000 0.992 76 E CA 0.998 57.374 56.400 -0.039 0.000 0.804 76 E CB -0.108 29.622 29.700 0.051 0.000 0.741 76 E HN 0.493 nan 8.360 nan 0.000 0.458 77 E N -0.375 119.850 120.200 0.042 0.000 2.438 77 E HA 0.005 4.355 4.350 0.000 0.000 0.192 77 E C 1.007 177.613 176.600 0.011 0.000 1.110 77 E CA 0.519 56.978 56.400 0.097 0.000 0.893 77 E CB 0.326 30.183 29.700 0.261 0.000 0.990 77 E HN 0.430 nan 8.360 nan 0.000 0.490 78 G N 0.626 109.408 108.800 -0.030 0.000 2.179 78 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 78 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 78 G C 0.177 174.986 174.900 -0.153 0.000 0.977 78 G CA 0.080 45.108 45.100 -0.120 0.000 0.641 78 G HN 0.236 nan 8.290 nan 0.000 0.533 79 F N 0.954 120.873 119.950 -0.052 0.000 2.378 79 F HA 0.613 5.140 4.527 0.000 0.000 0.319 79 F C 1.228 177.014 175.800 -0.023 0.000 1.155 79 F CA 0.203 58.195 58.000 -0.013 0.000 1.157 79 F CB 1.494 40.480 39.000 -0.023 0.000 1.252 79 F HN 0.019 nan 8.300 nan 0.000 0.550 80 S N 2.253 118.101 115.700 0.246 0.000 2.466 80 S HA 0.484 4.954 4.470 0.000 0.000 0.313 80 S C -0.929 173.796 174.600 0.208 0.000 1.078 80 S CA -0.671 57.633 58.200 0.174 0.000 1.115 80 S CB -0.255 63.044 63.200 0.165 0.000 1.006 80 S HN 0.557 nan 8.310 nan 0.000 0.487 81 V N 3.971 123.978 119.914 0.154 0.000 2.630 81 V HA 0.947 5.067 4.120 0.000 0.000 0.305 81 V C -0.209 176.074 176.094 0.315 0.000 1.046 81 V CA -0.227 62.176 62.300 0.172 0.000 0.934 81 V CB 1.739 33.576 31.823 0.024 0.000 1.003 81 V HN 0.793 nan 8.190 nan 0.000 0.451 82 T N 2.708 117.424 114.554 0.270 0.000 2.841 82 T HA 0.700 5.050 4.350 0.000 0.000 0.285 82 T C -0.438 174.366 174.700 0.173 0.000 0.991 82 T CA -0.286 61.971 62.100 0.261 0.000 0.966 82 T CB 1.253 70.276 68.868 0.258 0.000 0.962 82 T HN 1.085 nan 8.240 nan 0.000 0.438 83 S N 2.927 118.750 115.700 0.204 0.000 2.482 83 S HA 0.798 5.268 4.470 0.000 0.000 0.303 83 S C 0.092 174.723 174.600 0.052 0.000 1.091 83 S CA -0.771 57.522 58.200 0.156 0.000 1.057 83 S CB 1.420 64.807 63.200 0.312 0.000 1.031 83 S HN 1.238 nan 8.310 nan 0.000 0.485 84 V N -0.876 119.066 119.914 0.046 0.000 3.074 84 V HA 0.896 5.016 4.120 0.000 0.000 0.314 84 V C -1.069 175.035 176.094 0.017 0.000 1.117 84 V CA -0.671 61.641 62.300 0.020 0.000 1.014 84 V CB 2.113 33.958 31.823 0.036 0.000 1.057 84 V HN 0.906 nan 8.190 nan 0.000 0.438 85 D N 0.362 120.733 120.400 -0.048 0.000 2.720 85 D HA 0.515 5.155 4.640 0.000 0.000 0.239 85 D C 0.256 176.442 176.300 -0.190 0.000 1.218 85 D CA 0.166 54.095 54.000 -0.119 0.000 0.748 85 D CB 2.436 43.161 40.800 -0.126 0.000 1.387 85 D HN 0.873 nan 8.370 nan 0.000 0.438 86 A N 1.413 124.056 122.820 -0.296 0.000 2.081 86 A HA 0.120 4.440 4.320 0.000 0.000 0.214 86 A C 1.033 178.487 177.584 -0.217 0.000 1.158 86 A CA 0.718 52.593 52.037 -0.271 0.000 0.724 86 A CB 0.104 18.888 19.000 -0.360 0.000 0.826 86 A HN 0.255 nan 8.150 nan 0.000 0.463 87 S N 1.058 116.608 115.700 -0.251 0.000 2.430 87 S HA 0.273 4.743 4.470 0.000 0.000 0.289 87 S C 0.656 175.165 174.600 -0.152 0.000 1.143 87 S CA -0.101 57.979 58.200 -0.200 0.000 1.067 87 S CB 0.468 63.498 63.200 -0.284 0.000 0.964 87 S HN 0.473 nan 8.310 nan 0.000 0.485 88 D N 4.857 125.193 120.400 -0.107 0.000 2.347 88 D HA -0.032 4.608 4.640 0.000 0.000 0.215 88 D C 1.204 177.464 176.300 -0.067 0.000 0.976 88 D CA 0.657 54.603 54.000 -0.090 0.000 0.884 88 D CB 0.103 40.853 40.800 -0.082 0.000 0.915 88 D HN 0.466 nan 8.370 nan 0.000 0.526 89 K N -0.334 120.040 120.400 -0.043 0.000 2.167 89 K HA 0.094 4.414 4.320 0.000 0.000 0.203 89 K C 2.003 178.671 176.600 0.113 0.000 1.052 89 K CA 0.493 56.794 56.287 0.025 0.000 0.956 89 K CB 0.066 32.592 32.500 0.044 0.000 0.735 89 K HN 0.265 nan 8.250 nan 0.000 0.451 90 M N 0.065 119.660 119.600 -0.009 0.000 2.299 90 M HA -0.061 4.419 4.480 0.000 0.000 0.264 90 M C 2.089 178.427 176.300 0.064 0.000 1.095 90 M CA 0.718 56.006 55.300 -0.020 0.000 1.165 90 M CB -0.455 31.947 32.600 -0.330 0.000 1.349 90 M HN 0.016 nan 8.290 nan 0.000 0.446 91 L N 1.660 122.860 121.223 -0.039 0.000 2.081 91 L HA -0.213 4.127 4.340 0.000 0.000 0.212 91 L C 2.435 179.283 176.870 -0.035 0.000 1.080 91 L CA 1.919 56.733 54.840 -0.043 0.000 0.754 91 L CB -1.044 40.960 42.059 -0.091 0.000 0.893 91 L HN 0.356 nan 8.230 nan 0.000 0.433 92 K N -1.988 118.373 120.400 -0.064 0.000 2.286 92 K HA -0.242 4.078 4.320 0.000 0.000 0.203 92 K C 1.839 178.290 176.600 -0.248 0.000 1.045 92 K CA 1.808 57.987 56.287 -0.180 0.000 0.935 92 K CB -0.402 31.942 32.500 -0.260 0.000 0.737 92 K HN 0.317 nan 8.250 nan 0.000 0.460 93 Y N 0.206 120.504 120.300 -0.003 0.000 2.347 93 Y HA 0.168 4.718 4.550 0.000 0.000 0.294 93 Y C 2.630 178.579 175.900 0.082 0.000 1.117 93 Y CA 0.697 58.826 58.100 0.048 0.000 1.184 93 Y CB -0.176 38.327 38.460 0.072 0.000 1.047 93 Y HN 0.188 nan 8.280 nan 0.000 0.546 94 A N 0.217 123.161 122.820 0.206 0.000 1.877 94 A HA -0.157 4.163 4.320 0.000 0.000 0.216 94 A C 2.058 179.672 177.584 0.049 0.000 1.186 94 A CA 1.462 53.617 52.037 0.196 0.000 0.620 94 A CB -0.922 18.151 19.000 0.122 0.000 0.822 94 A HN 0.309 nan 8.150 nan 0.000 0.443 95 L N -0.082 121.100 121.223 -0.067 0.000 2.012 95 L HA -0.179 4.161 4.340 0.000 0.000 0.210 95 L C 2.338 179.233 176.870 0.042 0.000 1.073 95 L CA 2.188 56.972 54.840 -0.093 0.000 0.748 95 L CB -1.244 40.742 42.059 -0.121 0.000 0.891 95 L HN 0.444 nan 8.230 nan 0.000 0.431 96 K N -0.591 119.834 120.400 0.042 0.000 2.063 96 K HA -0.258 4.062 4.320 0.000 0.000 0.208 96 K C 2.047 178.764 176.600 0.195 0.000 1.048 96 K CA 1.655 57.999 56.287 0.096 0.000 0.928 96 K CB 0.077 32.597 32.500 0.034 0.000 0.713 96 K HN 0.185 nan 8.250 nan 0.000 0.442 97 E N 0.798 121.130 120.200 0.219 0.000 2.051 97 E HA -0.197 4.153 4.350 0.000 0.000 0.192 97 E C 1.946 178.704 176.600 0.264 0.000 0.991 97 E CA 1.430 57.977 56.400 0.246 0.000 0.799 97 E CB -0.075 29.834 29.700 0.348 0.000 0.748 97 E HN 0.152 nan 8.360 nan 0.000 0.449 98 R N -0.343 120.398 120.500 0.402 0.000 2.103 98 R HA -0.182 4.158 4.340 0.000 0.000 0.242 98 R C 2.378 178.864 176.300 0.311 0.000 1.142 98 R CA 1.806 58.202 56.100 0.494 0.000 0.960 98 R CB -0.746 29.752 30.300 0.329 0.000 0.858 98 R HN 0.513 nan 8.270 nan 0.000 0.439 99 W N 1.532 122.879 121.300 0.079 0.000 2.355 99 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 99 W C 1.160 177.691 176.519 0.020 0.000 1.206 99 W CA 1.298 58.667 57.345 0.040 0.000 1.284 99 W CB -0.346 29.119 29.460 0.009 0.000 1.145 99 W HN 0.194 nan 8.180 nan 0.000 0.502 100 N N 0.694 119.425 118.700 0.051 0.000 2.205 100 N HA -0.165 4.575 4.740 0.000 0.000 0.186 100 N C 1.225 176.612 175.510 -0.204 0.000 1.015 100 N CA 1.499 54.495 53.050 -0.089 0.000 0.862 100 N CB -0.480 38.014 38.487 0.010 0.000 0.986 100 N HN 0.335 nan 8.380 nan 0.000 0.429 101 R N 0.715 121.081 120.500 -0.223 0.000 2.552 101 R HA 0.215 4.555 4.340 0.000 0.000 0.314 101 R C 1.483 177.673 176.300 -0.184 0.000 1.041 101 R CA -0.216 55.687 56.100 -0.327 0.000 1.076 101 R CB 0.319 30.149 30.300 -0.783 0.000 1.290 101 R HN 0.239 nan 8.270 nan 0.000 0.563 102 R N 1.232 121.616 120.500 -0.194 0.000 2.200 102 R HA -0.097 4.243 4.340 0.000 0.000 0.234 102 R C 0.819 177.060 176.300 -0.098 0.000 1.127 102 R CA 1.179 57.197 56.100 -0.137 0.000 0.989 102 R CB 0.039 30.084 30.300 -0.425 0.000 0.869 102 R HN -0.096 nan 8.270 nan 0.000 0.459 103 K N 1.291 121.606 120.400 -0.141 0.000 2.432 103 K HA 0.060 4.380 4.320 0.000 0.000 0.196 103 K C -0.096 176.495 176.600 -0.015 0.000 1.038 103 K CA 0.536 56.771 56.287 -0.086 0.000 0.986 103 K CB 0.110 32.545 32.500 -0.108 0.000 0.782 103 K HN 0.458 nan 8.250 nan 0.000 0.485 104 E N 1.178 121.396 120.200 0.029 0.000 2.152 104 E HA 0.057 4.407 4.350 0.000 0.000 0.285 104 E C -1.866 174.833 176.600 0.164 0.000 1.043 104 E CA -1.898 54.568 56.400 0.111 0.000 0.839 104 E CB 1.117 30.931 29.700 0.190 0.000 1.069 104 E HN -0.140 nan 8.360 nan 0.000 0.399 105 P HA -0.316 nan 4.420 nan 0.000 0.217 105 P C 1.101 178.467 177.300 0.111 0.000 1.158 105 P CA 1.696 64.851 63.100 0.091 0.000 0.887 105 P CB 0.211 31.944 31.700 0.055 0.000 0.792 106 A N -1.324 121.562 122.820 0.111 0.000 1.873 106 A HA -0.227 4.093 4.320 0.000 0.000 0.218 106 A C 2.005 179.588 177.584 -0.002 0.000 1.193 106 A CA 1.879 53.930 52.037 0.023 0.000 0.629 106 A CB -1.870 17.112 19.000 -0.030 0.000 0.826 106 A HN 0.128 nan 8.150 nan 0.000 0.447 107 F N -0.216 119.794 119.950 0.099 0.000 2.407 107 F HA -0.048 4.479 4.527 0.000 0.000 0.299 107 F C 1.948 177.885 175.800 0.229 0.000 1.097 107 F CA 1.326 59.450 58.000 0.206 0.000 1.422 107 F CB -0.382 38.734 39.000 0.192 0.000 1.067 107 F HN 0.396 nan 8.300 nan 0.000 0.539 108 D N 0.274 120.845 120.400 0.286 0.000 2.264 108 D HA -0.139 4.501 4.640 0.000 0.000 0.208 108 D C 1.359 177.769 176.300 0.182 0.000 0.966 108 D CA 1.108 55.228 54.000 0.201 0.000 0.864 108 D CB -0.032 40.845 40.800 0.129 0.000 0.933 108 D HN 0.141 nan 8.370 nan 0.000 0.499 109 K N -0.798 119.707 120.400 0.175 0.000 2.437 109 K HA 0.102 4.422 4.320 0.000 0.000 0.205 109 K C -0.549 176.189 176.600 0.230 0.000 1.026 109 K CA -0.585 55.796 56.287 0.157 0.000 1.153 109 K CB 0.359 32.922 32.500 0.105 0.000 0.863 109 K HN 0.182 nan 8.250 nan 0.000 0.502 110 W N 2.015 123.334 121.300 0.032 0.000 2.322 110 W HA 0.232 4.892 4.660 -0.000 0.000 0.307 110 W C -0.803 175.754 176.519 0.063 0.000 1.220 110 W CA -1.008 56.347 57.345 0.017 0.000 1.210 110 W CB 0.495 29.945 29.460 -0.017 0.000 1.223 110 W HN -0.340 nan 8.180 nan 0.000 0.511 111 V N 9.117 129.175 119.914 0.240 0.000 2.370 111 V HA 0.370 4.490 4.120 0.000 0.000 0.279 111 V C 0.086 176.068 176.094 -0.186 0.000 1.029 111 V CA -0.702 61.605 62.300 0.012 0.000 0.870 111 V CB 0.949 32.841 31.823 0.116 0.000 0.984 111 V HN 0.324 nan 8.190 nan 0.000 0.451 112 I N 4.983 125.377 120.570 -0.294 0.000 2.439 112 I HA 0.595 4.765 4.170 0.000 0.000 0.285 112 I C -0.509 175.511 176.117 -0.160 0.000 1.021 112 I CA -0.365 60.748 61.300 -0.311 0.000 1.091 112 I CB 1.818 39.491 38.000 -0.545 0.000 1.242 112 I HN 0.494 nan 8.210 nan 0.000 0.439 113 E N 4.394 124.538 120.200 -0.093 0.000 2.429 113 E HA 0.450 4.800 4.350 0.000 0.000 0.276 113 E C -1.193 175.373 176.600 -0.057 0.000 0.953 113 E CA -0.853 55.509 56.400 -0.062 0.000 0.787 113 E CB 2.213 31.899 29.700 -0.024 0.000 1.307 113 E HN 0.451 nan 8.360 nan 0.000 0.458 114 E N 0.243 120.408 120.200 -0.058 0.000 2.301 114 E HA 0.643 4.993 4.350 0.000 0.000 0.275 114 E C -0.818 175.751 176.600 -0.051 0.000 1.030 114 E CA -0.387 55.972 56.400 -0.068 0.000 0.852 114 E CB 1.356 31.011 29.700 -0.076 0.000 1.060 114 E HN 0.488 nan 8.360 nan 0.000 0.401 115 A N 3.240 126.019 122.820 -0.069 0.000 2.586 115 A HA 0.469 4.789 4.320 0.000 0.000 0.291 115 A C -1.639 175.876 177.584 -0.115 0.000 1.062 115 A CA -0.829 51.178 52.037 -0.049 0.000 0.666 115 A CB 1.709 20.714 19.000 0.009 0.000 1.281 115 A HN 0.525 nan 8.150 nan 0.000 0.421 116 N N 0.533 119.179 118.700 -0.091 0.000 2.352 116 N HA 0.254 4.994 4.740 0.000 0.000 0.291 116 N C 0.380 175.884 175.510 -0.009 0.000 1.040 116 N CA -0.609 52.333 53.050 -0.180 0.000 0.864 116 N CB 0.843 39.241 38.487 -0.148 0.000 1.440 116 N HN 0.643 nan 8.380 nan 0.000 0.483 117 W N 2.417 123.739 121.300 0.037 0.000 2.290 117 W HA -0.192 4.468 4.660 0.000 0.000 0.311 117 W C 1.697 178.250 176.519 0.056 0.000 1.238 117 W CA 0.194 57.579 57.345 0.067 0.000 1.255 117 W CB -0.874 28.660 29.460 0.123 0.000 1.145 117 W HN 0.488 nan 8.180 nan 0.000 0.506 118 L N 0.155 121.511 121.223 0.220 0.000 2.127 118 L HA -0.144 4.196 4.340 0.000 0.000 0.211 118 L C 2.018 178.944 176.870 0.093 0.000 1.089 118 L CA 2.450 57.372 54.840 0.137 0.000 0.757 118 L CB -1.790 40.312 42.059 0.072 0.000 0.899 118 L HN 0.114 nan 8.230 nan 0.000 0.434 119 T N -5.752 108.848 114.554 0.076 0.000 3.200 119 T HA 0.142 4.492 4.350 0.000 0.000 0.284 119 T C 1.488 176.229 174.700 0.068 0.000 1.009 119 T CA -0.289 61.844 62.100 0.055 0.000 0.907 119 T CB -0.063 68.820 68.868 0.025 0.000 1.120 119 T HN -0.053 nan 8.240 nan 0.000 0.534 120 L N 3.655 124.943 121.223 0.108 0.000 1.997 120 L HA -0.208 4.132 4.340 0.000 0.000 0.216 120 L C 2.333 179.260 176.870 0.095 0.000 1.074 120 L CA 2.650 57.563 54.840 0.121 0.000 0.763 120 L CB -0.642 41.520 42.059 0.172 0.000 0.890 120 L HN 0.476 nan 8.230 nan 0.000 0.434 121 D N -0.679 119.770 120.400 0.082 0.000 2.191 121 D HA -0.299 4.341 4.640 0.000 0.000 0.195 121 D C 1.658 177.993 176.300 0.059 0.000 1.003 121 D CA 2.194 56.233 54.000 0.066 0.000 0.867 121 D CB -0.468 40.361 40.800 0.048 0.000 0.926 121 D HN 0.491 nan 8.370 nan 0.000 0.450 122 K N -0.687 119.744 120.400 0.051 0.000 2.354 122 K HA 0.078 4.398 4.320 0.000 0.000 0.194 122 K C 1.289 177.914 176.600 0.042 0.000 1.045 122 K CA 0.255 56.566 56.287 0.041 0.000 1.026 122 K CB 0.586 33.103 32.500 0.029 0.000 0.866 122 K HN -0.009 nan 8.250 nan 0.000 0.530 123 D N 0.716 121.146 120.400 0.050 0.000 2.149 123 D HA -0.027 4.613 4.640 0.000 0.000 0.206 123 D C 0.128 176.466 176.300 0.065 0.000 0.967 123 D CA 0.938 54.965 54.000 0.046 0.000 0.848 123 D CB 0.483 41.307 40.800 0.040 0.000 0.998 123 D HN -0.141 nan 8.370 nan 0.000 0.474 124 V N 2.946 122.916 119.914 0.094 0.000 2.326 124 V HA 0.245 4.365 4.120 0.000 0.000 0.281 124 V C -2.443 173.740 176.094 0.149 0.000 1.015 124 V CA -1.556 60.826 62.300 0.136 0.000 0.823 124 V CB 1.590 33.517 31.823 0.173 0.000 1.009 124 V HN -0.083 nan 8.190 nan 0.000 0.436 125 P HA 0.207 nan 4.420 nan 0.000 0.267 125 P C 0.842 178.190 177.300 0.080 0.000 1.328 125 P CA 0.048 63.197 63.100 0.082 0.000 0.990 125 P CB 0.999 32.728 31.700 0.049 0.000 1.168 126 A N 4.024 126.909 122.820 0.109 0.000 1.908 126 A HA 0.091 4.411 4.320 0.000 0.000 0.218 126 A C 1.816 179.349 177.584 -0.085 0.000 1.181 126 A CA 1.861 53.937 52.037 0.064 0.000 0.627 126 A CB -1.503 17.585 19.000 0.148 0.000 0.818 126 A HN 0.584 nan 8.150 nan 0.000 0.445 127 G N 0.173 108.956 108.800 -0.028 0.000 2.620 127 G HA2 -0.525 3.435 3.960 0.000 0.000 0.315 127 G HA3 -0.525 3.435 3.960 0.000 0.000 0.315 127 G C 0.588 175.458 174.900 -0.051 0.000 1.179 127 G CA 1.372 46.447 45.100 -0.042 0.000 0.971 127 G HN 0.709 nan 8.290 nan 0.000 0.544 128 D N 1.360 121.710 120.400 -0.083 0.000 2.178 128 D HA 0.386 5.026 4.640 0.000 0.000 0.202 128 D C 1.602 177.860 176.300 -0.069 0.000 0.974 128 D CA 2.192 56.152 54.000 -0.066 0.000 0.841 128 D CB -0.388 40.369 40.800 -0.071 0.000 0.953 128 D HN 2.100 nan 8.370 nan 0.000 0.478 129 G N -1.070 107.637 108.800 -0.156 0.000 2.555 129 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 129 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 129 G C -0.981 173.790 174.900 -0.216 0.000 1.275 129 G CA -0.947 44.092 45.100 -0.101 0.000 0.871 129 G HN 0.089 nan 8.290 nan 0.000 0.603 130 F N -0.023 119.960 119.950 0.056 0.000 2.440 130 F HA 0.509 5.036 4.527 0.000 0.000 0.328 130 F C 1.429 177.260 175.800 0.051 0.000 1.070 130 F CA -0.570 57.466 58.000 0.060 0.000 1.011 130 F CB 1.264 40.300 39.000 0.061 0.000 1.226 130 F HN 0.394 nan 8.300 nan 0.000 0.491 131 D N 0.723 121.264 120.400 0.235 0.000 2.224 131 D HA 0.149 4.789 4.640 0.000 0.000 0.205 131 D C 0.283 176.642 176.300 0.098 0.000 0.965 131 D CA 0.962 55.036 54.000 0.123 0.000 0.852 131 D CB 0.164 40.999 40.800 0.059 0.000 0.947 131 D HN 0.417 nan 8.370 nan 0.000 0.494 132 A N -0.253 122.642 122.820 0.124 0.000 2.574 132 A HA 0.569 4.889 4.320 0.000 0.000 0.297 132 A C -1.327 176.274 177.584 0.028 0.000 1.062 132 A CA -0.586 51.478 52.037 0.046 0.000 0.686 132 A CB 1.766 20.750 19.000 -0.027 0.000 1.285 132 A HN -0.112 nan 8.150 nan 0.000 0.403 133 V N 2.379 122.296 119.914 0.005 0.000 2.656 133 V HA 0.681 4.801 4.120 0.000 0.000 0.307 133 V C -0.471 175.609 176.094 -0.024 0.000 1.051 133 V CA -0.331 61.945 62.300 -0.041 0.000 0.893 133 V CB 1.603 33.416 31.823 -0.016 0.000 0.999 133 V HN 0.995 nan 8.190 nan 0.000 0.426 134 I N 1.158 121.706 120.570 -0.037 0.000 2.545 134 I HA 0.790 4.960 4.170 0.000 0.000 0.292 134 I C -0.929 175.186 176.117 -0.004 0.000 1.040 134 I CA -0.393 60.904 61.300 -0.006 0.000 1.068 134 I CB 2.080 40.083 38.000 0.004 0.000 1.251 134 I HN 0.628 nan 8.210 nan 0.000 0.424 135 C N 7.707 127.004 119.300 -0.006 0.000 2.801 135 C HA 0.713 5.173 4.460 0.000 0.000 0.296 135 C C -0.714 174.268 174.990 -0.012 0.000 1.054 135 C CA -0.212 58.802 59.018 -0.007 0.000 1.442 135 C CB -0.035 27.647 27.740 -0.097 0.000 1.860 135 C HN 0.693 nan 8.230 nan 0.000 0.459 136 L N 2.881 124.080 121.223 -0.041 0.000 2.286 136 L HA 0.856 5.196 4.340 0.000 0.000 0.265 136 L C 1.255 177.920 176.870 -0.343 0.000 1.012 136 L CA 0.562 55.277 54.840 -0.208 0.000 0.818 136 L CB 0.666 42.575 42.059 -0.250 0.000 1.337 136 L HN 0.863 nan 8.230 nan 0.000 0.438 137 G N 1.550 109.797 108.800 -0.921 0.000 2.160 137 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 137 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 137 G C 0.540 175.463 174.900 0.038 0.000 1.022 137 G CA 0.549 45.177 45.100 -0.785 0.000 0.741 137 G HN 0.962 nan 8.290 nan 0.000 0.508 138 N N -1.433 117.318 118.700 0.085 0.000 2.727 138 N HA -0.190 4.550 4.740 0.000 0.000 0.251 138 N C 1.238 177.025 175.510 0.462 0.000 1.040 138 N CA 1.625 54.867 53.050 0.321 0.000 0.712 138 N CB -1.153 37.563 38.487 0.381 0.000 0.912 138 N HN 0.601 nan 8.380 nan 0.000 0.545 139 S N -0.621 115.361 115.700 0.469 0.000 2.371 139 S HA 0.084 4.554 4.470 0.000 0.000 0.219 139 S C 1.306 176.428 174.600 0.871 0.000 1.040 139 S CA 0.608 59.240 58.200 0.719 0.000 0.958 139 S CB -0.259 63.295 63.200 0.590 0.000 0.860 139 S HN 0.484 nan 8.310 nan 0.000 0.487 140 F N 3.033 123.189 119.950 0.343 0.000 2.161 140 F HA -0.150 4.377 4.527 0.000 0.000 0.300 140 F C 2.270 178.343 175.800 0.454 0.000 1.089 140 F CA 1.021 59.131 58.000 0.183 0.000 1.282 140 F CB -0.481 38.464 39.000 -0.092 0.000 1.010 140 F HN 0.197 nan 8.300 nan 0.000 0.485 141 A N -1.015 122.146 122.820 0.567 0.000 2.139 141 A HA -0.264 4.056 4.320 0.000 0.000 0.221 141 A C 1.709 179.561 177.584 0.447 0.000 1.159 141 A CA 1.921 54.296 52.037 0.565 0.000 0.662 141 A CB -1.329 18.052 19.000 0.636 0.000 0.796 141 A HN 0.659 nan 8.150 nan 0.000 0.463 142 H N -1.779 117.591 119.070 0.499 0.000 2.456 142 H HA 0.048 4.604 4.556 0.000 0.000 0.296 142 H C 0.310 175.737 175.328 0.165 0.000 1.079 142 H CA 0.467 56.693 56.048 0.297 0.000 1.322 142 H CB -0.053 29.887 29.762 0.296 0.000 1.388 142 H HN 0.369 nan 8.280 nan 0.000 0.538 143 L N 3.607 124.978 121.223 0.246 0.000 2.534 143 L HA 0.070 4.410 4.340 0.000 0.000 0.271 143 L C -2.077 174.932 176.870 0.231 0.000 1.178 143 L CA -1.683 53.242 54.840 0.141 0.000 0.907 143 L CB 0.361 42.389 42.059 -0.052 0.000 1.164 143 L HN 0.030 nan 8.230 nan 0.000 0.482 144 P HA 0.126 nan 4.420 nan 0.000 0.282 144 P C -0.617 176.678 177.300 -0.009 0.000 1.259 144 P CA -0.443 62.729 63.100 0.119 0.000 0.826 144 P CB 0.981 32.713 31.700 0.053 0.000 1.064 145 D N 0.044 120.417 120.400 -0.044 0.000 2.358 145 D HA -0.030 4.610 4.640 0.000 0.000 0.224 145 D C 1.422 177.722 176.300 0.000 0.000 1.123 145 D CA 0.228 54.113 54.000 -0.193 0.000 0.833 145 D CB -0.317 40.426 40.800 -0.095 0.000 0.946 145 D HN 0.240 nan 8.370 nan 0.000 0.505 146 S N 0.254 115.980 115.700 0.042 0.000 2.408 146 S HA -0.306 4.164 4.470 0.000 0.000 0.241 146 S C 1.896 176.510 174.600 0.023 0.000 1.080 146 S CA 0.933 59.170 58.200 0.062 0.000 1.109 146 S CB -0.427 62.794 63.200 0.035 0.000 0.966 146 S HN 0.109 nan 8.310 nan 0.000 0.449 147 K N 1.679 122.070 120.400 -0.016 0.000 2.520 147 K HA -0.035 4.285 4.320 0.000 0.000 0.197 147 K C 1.810 178.399 176.600 -0.019 0.000 1.043 147 K CA 0.938 57.212 56.287 -0.022 0.000 0.944 147 K CB -1.110 31.366 32.500 -0.039 0.000 0.770 147 K HN 0.778 nan 8.250 nan 0.000 0.480 148 G N 1.314 110.110 108.800 -0.007 0.000 2.579 148 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 148 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 148 G C -0.231 174.664 174.900 -0.009 0.000 1.201 148 G CA 0.414 45.512 45.100 -0.004 0.000 0.710 148 G HN 0.522 nan 8.290 nan 0.000 0.516 149 D N 0.484 120.864 120.400 -0.034 0.000 2.228 149 D HA 0.552 5.192 4.640 0.000 0.000 0.247 149 D C 0.632 176.867 176.300 -0.109 0.000 0.995 149 D CA -0.832 53.143 54.000 -0.042 0.000 0.903 149 D CB 0.878 41.662 40.800 -0.027 0.000 1.205 149 D HN 0.280 nan 8.370 nan 0.000 0.459 150 Q N 0.195 119.922 119.800 -0.121 0.000 2.408 150 Q HA -0.033 4.307 4.340 0.000 0.000 0.214 150 Q C 1.260 177.179 176.000 -0.135 0.000 0.957 150 Q CA 0.053 55.708 55.803 -0.246 0.000 0.965 150 Q CB -0.209 28.482 28.738 -0.079 0.000 0.991 150 Q HN 0.611 nan 8.270 nan 0.000 0.505 151 S N 0.038 115.684 115.700 -0.091 0.000 2.368 151 S HA -0.313 4.157 4.470 0.000 0.000 0.226 151 S C 1.468 176.063 174.600 -0.009 0.000 1.044 151 S CA 1.645 59.824 58.200 -0.035 0.000 1.062 151 S CB -0.240 62.941 63.200 -0.030 0.000 0.931 151 S HN 0.475 nan 8.310 nan 0.000 0.440 152 E N 1.031 121.205 120.200 -0.044 0.000 2.085 152 E HA -0.153 4.197 4.350 0.000 0.000 0.194 152 E C 2.020 178.712 176.600 0.154 0.000 0.994 152 E CA 1.721 58.137 56.400 0.025 0.000 0.801 152 E CB -0.542 29.151 29.700 -0.012 0.000 0.743 152 E HN 0.793 nan 8.360 nan 0.000 0.453 153 H N 0.074 119.178 119.070 0.057 0.000 2.319 153 H HA -0.024 4.532 4.556 0.000 0.000 0.299 153 H C 2.299 177.728 175.328 0.168 0.000 1.092 153 H CA 1.012 57.163 56.048 0.172 0.000 1.302 153 H CB 0.061 29.908 29.762 0.141 0.000 1.373 153 H HN 0.000 nan 8.280 nan 0.000 0.497 154 R N 0.231 120.843 120.500 0.187 0.000 2.073 154 R HA -0.141 4.199 4.340 0.000 0.000 0.234 154 R C 2.398 178.731 176.300 0.055 0.000 1.134 154 R CA 1.216 57.357 56.100 0.069 0.000 0.952 154 R CB -0.311 30.005 30.300 0.025 0.000 0.850 154 R HN 0.179 nan 8.270 nan 0.000 0.433 155 L N 0.588 121.857 121.223 0.077 0.000 1.994 155 L HA -0.124 4.216 4.340 0.000 0.000 0.208 155 L C 2.265 179.196 176.870 0.103 0.000 1.071 155 L CA 2.142 57.022 54.840 0.067 0.000 0.745 155 L CB -0.679 41.419 42.059 0.066 0.000 0.892 155 L HN 0.148 nan 8.230 nan 0.000 0.431 156 A N -0.764 122.172 122.820 0.193 0.000 1.883 156 A HA -0.197 4.123 4.320 0.000 0.000 0.217 156 A C 2.171 179.877 177.584 0.205 0.000 1.186 156 A CA 1.932 54.142 52.037 0.288 0.000 0.624 156 A CB -1.019 18.253 19.000 0.452 0.000 0.822 156 A HN 0.437 nan 8.150 nan 0.000 0.444 157 L N -0.241 121.074 121.223 0.153 0.000 2.265 157 L HA -0.096 4.244 4.340 0.000 0.000 0.215 157 L C 2.248 179.000 176.870 -0.197 0.000 1.117 157 L CA 2.169 56.927 54.840 -0.137 0.000 0.782 157 L CB -0.761 41.139 42.059 -0.265 0.000 0.914 157 L HN 0.572 nan 8.230 nan 0.000 0.441 158 K N -0.640 119.693 120.400 -0.112 0.000 2.044 158 K HA -0.109 4.211 4.320 0.000 0.000 0.204 158 K C 1.816 178.336 176.600 -0.135 0.000 1.049 158 K CA 1.422 57.617 56.287 -0.153 0.000 0.945 158 K CB -0.000 32.452 32.500 -0.080 0.000 0.724 158 K HN 0.377 nan 8.250 nan 0.000 0.440 159 N N 0.638 119.314 118.700 -0.041 0.000 2.069 159 N HA -0.156 4.584 4.740 0.000 0.000 0.191 159 N C 1.908 177.404 175.510 -0.024 0.000 1.031 159 N CA 1.587 54.636 53.050 -0.001 0.000 0.852 159 N CB -0.147 38.384 38.487 0.073 0.000 1.018 159 N HN 0.116 nan 8.380 nan 0.000 0.423 160 I N 1.234 121.777 120.570 -0.044 0.000 2.118 160 I HA -0.323 3.847 4.170 0.000 0.000 0.241 160 I C 2.473 178.511 176.117 -0.133 0.000 1.070 160 I CA 1.190 62.441 61.300 -0.081 0.000 1.327 160 I CB -0.365 37.536 38.000 -0.164 0.000 1.034 160 I HN 0.199 nan 8.210 nan 0.000 0.405 161 A N 0.126 122.764 122.820 -0.303 0.000 1.933 161 A HA -0.242 4.078 4.320 0.000 0.000 0.218 161 A C 2.412 179.829 177.584 -0.279 0.000 1.175 161 A CA 2.016 53.724 52.037 -0.548 0.000 0.628 161 A CB -0.874 17.303 19.000 -1.372 0.000 0.814 161 A HN 0.526 nan 8.150 nan 0.000 0.444 162 S N -0.826 114.765 115.700 -0.181 0.000 2.537 162 S HA -0.081 4.389 4.470 0.000 0.000 0.240 162 S C 1.578 176.198 174.600 0.033 0.000 0.981 162 S CA 1.405 59.568 58.200 -0.063 0.000 0.948 162 S CB -0.480 62.697 63.200 -0.037 0.000 0.759 162 S HN 0.465 nan 8.310 nan 0.000 0.531 163 M N 1.266 120.907 119.600 0.068 0.000 2.502 163 M HA 0.249 4.729 4.480 0.000 0.000 0.243 163 M C -0.056 176.396 176.300 0.255 0.000 1.130 163 M CA 0.203 55.625 55.300 0.203 0.000 1.055 163 M CB 0.140 32.861 32.600 0.201 0.000 1.457 163 M HN 0.099 nan 8.290 nan 0.000 0.488 164 V N 3.317 123.332 119.914 0.169 0.000 2.432 164 V HA 0.177 4.297 4.120 0.000 0.000 0.271 164 V C 0.811 177.003 176.094 0.164 0.000 1.046 164 V CA -0.714 61.704 62.300 0.197 0.000 0.945 164 V CB 0.653 32.632 31.823 0.260 0.000 0.992 164 V HN 0.399 nan 8.190 nan 0.000 0.471 165 R N 6.477 127.064 120.500 0.145 0.000 2.643 165 R HA 0.208 4.548 4.340 0.000 0.000 0.270 165 R C -2.618 173.740 176.300 0.095 0.000 1.061 165 R CA -1.266 54.892 56.100 0.097 0.000 1.107 165 R CB 0.568 30.913 30.300 0.075 0.000 0.999 165 R HN 0.364 nan 8.270 nan 0.000 0.460 166 P HA 0.001 nan 4.420 nan 0.000 0.265 166 P C 0.316 177.655 177.300 0.064 0.000 1.187 166 P CA 1.296 64.441 63.100 0.075 0.000 0.766 166 P CB 0.474 32.210 31.700 0.060 0.000 0.820 167 G N 1.287 110.121 108.800 0.057 0.000 2.184 167 G HA2 -0.193 3.767 3.960 0.000 0.000 0.264 167 G HA3 -0.193 3.767 3.960 0.000 0.000 0.264 167 G C 0.672 175.601 174.900 0.049 0.000 0.975 167 G CA 0.042 45.175 45.100 0.055 0.000 0.642 167 G HN 0.898 nan 8.290 nan 0.000 0.536 168 G N -1.099 107.730 108.800 0.050 0.000 2.621 168 G HA2 0.636 4.596 3.960 0.000 0.000 0.271 168 G HA3 0.636 4.596 3.960 0.000 0.000 0.271 168 G C -0.608 174.282 174.900 -0.016 0.000 1.236 168 G CA -0.414 44.711 45.100 0.041 0.000 0.958 168 G HN 0.594 nan 8.290 nan 0.000 0.512 169 L N -0.933 120.273 121.223 -0.028 0.000 2.341 169 L HA 0.684 5.024 4.340 0.000 0.000 0.267 169 L C -0.775 176.099 176.870 0.006 0.000 1.009 169 L CA -0.907 53.883 54.840 -0.084 0.000 0.819 169 L CB 1.976 43.926 42.059 -0.182 0.000 1.323 169 L HN 0.436 nan 8.230 nan 0.000 0.425 170 L N 3.083 124.315 121.223 0.015 0.000 2.406 170 L HA 0.709 5.049 4.340 0.000 0.000 0.272 170 L C -1.441 175.474 176.870 0.074 0.000 0.980 170 L CA -0.317 54.578 54.840 0.090 0.000 0.831 170 L CB 1.938 44.152 42.059 0.258 0.000 1.253 170 L HN 0.246 nan 8.230 nan 0.000 0.406 171 V N 6.974 126.934 119.914 0.076 0.000 2.326 171 V HA 0.518 4.638 4.120 0.000 0.000 0.281 171 V C -0.286 175.854 176.094 0.077 0.000 1.015 171 V CA -0.334 62.036 62.300 0.116 0.000 0.823 171 V CB 1.264 33.196 31.823 0.182 0.000 1.009 171 V HN 0.726 nan 8.190 nan 0.000 0.436 172 I N 4.960 125.582 120.570 0.087 0.000 2.498 172 I HA 0.664 4.834 4.170 0.000 0.000 0.290 172 I C -0.959 175.179 176.117 0.035 0.000 1.032 172 I CA -0.204 61.124 61.300 0.047 0.000 1.073 172 I CB 2.069 40.097 38.000 0.046 0.000 1.251 172 I HN 0.788 nan 8.210 nan 0.000 0.426 173 D N 5.873 126.243 120.400 -0.050 0.000 2.553 173 D HA 0.588 5.228 4.640 0.000 0.000 0.249 173 D C -1.178 175.064 176.300 -0.096 0.000 1.062 173 D CA -0.226 53.691 54.000 -0.138 0.000 1.085 173 D CB 1.219 41.933 40.800 -0.144 0.000 1.350 173 D HN 0.647 nan 8.370 nan 0.000 0.575 174 H N -3.070 116.004 119.070 0.007 0.000 3.060 174 H HA 0.413 4.969 4.556 0.000 0.000 0.330 174 H C -0.743 174.640 175.328 0.092 0.000 1.305 174 H CA -0.980 55.109 56.048 0.068 0.000 1.209 174 H CB 0.867 30.585 29.762 -0.073 0.000 1.913 174 H HN 0.351 nan 8.280 nan 0.000 0.534 175 R N 0.890 121.448 120.500 0.097 0.000 2.811 175 R HA -0.035 4.305 4.340 0.000 0.000 0.265 175 R C 0.362 176.432 176.300 -0.384 0.000 1.026 175 R CA 0.047 55.896 56.100 -0.418 0.000 1.142 175 R CB 0.276 30.073 30.300 -0.839 0.000 1.027 175 R HN 0.682 nan 8.270 nan 0.000 0.465 176 N N 1.558 120.012 118.700 -0.410 0.000 2.448 176 N HA -0.025 4.715 4.740 0.000 0.000 0.250 176 N C -0.169 175.295 175.510 -0.077 0.000 1.136 176 N CA -0.155 52.848 53.050 -0.079 0.000 0.953 176 N CB 0.380 38.679 38.487 -0.313 0.000 1.251 176 N HN 0.470 nan 8.380 nan 0.000 0.502 177 Y N 1.914 122.333 120.300 0.199 0.000 2.517 177 Y HA 0.043 4.593 4.550 0.000 0.000 0.281 177 Y C 1.235 177.201 175.900 0.110 0.000 1.125 177 Y CA 0.161 58.325 58.100 0.107 0.000 1.283 177 Y CB 0.263 38.751 38.460 0.047 0.000 1.042 177 Y HN 0.566 nan 8.280 nan 0.000 0.547 178 D N -1.126 119.449 120.400 0.292 0.000 2.218 178 D HA -0.224 4.416 4.640 0.000 0.000 0.204 178 D C 1.637 178.052 176.300 0.192 0.000 0.976 178 D CA 1.321 55.452 54.000 0.218 0.000 0.853 178 D CB -0.264 40.676 40.800 0.233 0.000 0.939 178 D HN 0.436 nan 8.370 nan 0.000 0.481 179 Y N 0.381 120.725 120.300 0.074 0.000 2.301 179 Y HA 0.127 4.677 4.550 0.000 0.000 0.295 179 Y C 1.827 177.730 175.900 0.004 0.000 1.119 179 Y CA 0.698 58.807 58.100 0.015 0.000 1.162 179 Y CB -0.071 38.361 38.460 -0.046 0.000 1.046 179 Y HN -0.119 nan 8.280 nan 0.000 0.538 180 I N -0.359 120.283 120.570 0.121 0.000 2.226 180 I HA -0.291 3.879 4.170 0.000 0.000 0.245 180 I C 1.917 178.010 176.117 -0.040 0.000 1.100 180 I CA 0.895 62.213 61.300 0.031 0.000 1.374 180 I CB -0.295 37.798 38.000 0.156 0.000 1.057 180 I HN 0.265 nan 8.210 nan 0.000 0.413 181 L N 0.223 121.460 121.223 0.023 0.000 2.093 181 L HA -0.188 4.152 4.340 0.000 0.000 0.208 181 L C 2.781 179.611 176.870 -0.066 0.000 1.085 181 L CA 1.994 56.828 54.840 -0.010 0.000 0.755 181 L CB -1.141 40.929 42.059 0.018 0.000 0.904 181 L HN 0.276 nan 8.230 nan 0.000 0.435 182 S N -1.420 114.219 115.700 -0.101 0.000 2.368 182 S HA -0.154 4.316 4.470 0.000 0.000 0.224 182 S C 1.943 176.418 174.600 -0.208 0.000 1.029 182 S CA 1.786 59.907 58.200 -0.133 0.000 0.988 182 S CB -0.329 62.802 63.200 -0.115 0.000 0.838 182 S HN 0.595 nan 8.310 nan 0.000 0.462 183 T N -3.301 111.032 114.554 -0.368 0.000 3.060 183 T HA 0.434 4.784 4.350 0.000 0.000 0.249 183 T C 1.652 176.222 174.700 -0.217 0.000 1.079 183 T CA 1.000 62.889 62.100 -0.351 0.000 1.013 183 T CB -0.215 68.286 68.868 -0.611 0.000 0.975 183 T HN 1.146 nan 8.240 nan 0.000 0.518 184 G N 0.349 109.045 108.800 -0.173 0.000 2.189 184 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 184 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 184 G C 0.237 175.090 174.900 -0.078 0.000 0.975 184 G CA 0.164 45.205 45.100 -0.098 0.000 0.644 184 G HN 0.761 nan 8.290 nan 0.000 0.537 185 C N 0.664 119.904 119.300 -0.101 0.000 2.634 185 C HA 0.873 5.333 4.460 0.000 0.000 0.313 185 C C 0.825 175.829 174.990 0.023 0.000 1.198 185 C CA -0.168 58.825 59.018 -0.042 0.000 1.605 185 C CB 1.358 29.077 27.740 -0.034 0.000 2.196 185 C HN 1.071 nan 8.230 nan 0.000 0.486 186 A N 4.372 127.215 122.820 0.038 0.000 2.354 186 A HA 0.682 5.002 4.320 0.000 0.000 0.269 186 A C -2.222 175.407 177.584 0.075 0.000 1.109 186 A CA -0.805 51.269 52.037 0.061 0.000 0.800 186 A CB -0.152 18.853 19.000 0.008 0.000 1.045 186 A HN 0.743 nan 8.150 nan 0.000 0.489 187 P HA 0.226 nan 4.420 nan 0.000 0.265 187 P C -2.564 174.726 177.300 -0.016 0.000 1.193 187 P CA -0.418 62.667 63.100 -0.025 0.000 0.765 187 P CB -0.125 31.448 31.700 -0.213 0.000 0.823 188 P HA 0.403 nan 4.420 nan 0.000 0.285 188 P C 0.521 177.830 177.300 0.014 0.000 1.269 188 P CA 0.175 63.283 63.100 0.013 0.000 0.844 188 P CB 1.007 32.715 31.700 0.013 0.000 1.094 189 G N 1.649 110.472 108.800 0.039 0.000 2.528 189 G HA2 -0.230 3.730 3.960 0.000 0.000 0.262 189 G HA3 -0.230 3.730 3.960 0.000 0.000 0.262 189 G C -0.721 174.206 174.900 0.046 0.000 1.200 189 G CA 0.236 45.361 45.100 0.041 0.000 0.951 189 G HN 0.970 nan 8.290 nan 0.000 0.566 190 K N 0.318 120.735 120.400 0.030 0.000 2.569 190 K HA 0.331 4.651 4.320 0.000 0.000 0.280 190 K C -0.021 176.599 176.600 0.034 0.000 0.984 190 K CA 1.138 57.441 56.287 0.027 0.000 1.064 190 K CB 0.225 32.733 32.500 0.014 0.000 0.866 190 K HN 0.965 nan 8.250 nan 0.000 0.492 191 N N 1.661 120.392 118.700 0.053 0.000 2.371 191 N HA 0.201 4.941 4.740 0.000 0.000 0.280 191 N C 0.276 175.820 175.510 0.057 0.000 1.084 191 N CA -0.827 52.283 53.050 0.099 0.000 0.892 191 N CB 1.147 39.759 38.487 0.208 0.000 1.653 191 N HN 0.747 nan 8.380 nan 0.000 0.480 192 I N -0.030 120.555 120.570 0.025 0.000 2.454 192 I HA -0.100 4.070 4.170 0.000 0.000 0.254 192 I C 0.516 176.521 176.117 -0.186 0.000 1.156 192 I CA 1.196 62.432 61.300 -0.108 0.000 1.433 192 I CB -0.193 37.686 38.000 -0.201 0.000 1.082 192 I HN 0.564 nan 8.210 nan 0.000 0.432 193 Y N -0.467 119.722 120.300 -0.185 0.000 2.479 193 Y HA 0.218 4.768 4.550 0.000 0.000 0.283 193 Y C 0.050 175.380 175.900 -0.951 0.000 1.109 193 Y CA -0.486 57.236 58.100 -0.629 0.000 1.239 193 Y CB 0.493 38.329 38.460 -1.040 0.000 1.108 193 Y HN 0.049 nan 8.280 nan 0.000 0.548 194 Y N 0.989 121.286 120.300 -0.005 0.000 2.488 194 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 194 Y C -1.017 174.775 175.900 -0.179 0.000 1.013 194 Y CA -1.511 56.403 58.100 -0.310 0.000 1.304 194 Y CB 0.665 38.626 38.460 -0.832 0.000 1.098 194 Y HN -0.159 nan 8.280 nan 0.000 0.498 195 K N 1.147 121.524 120.400 -0.038 0.000 2.575 195 K HA 0.692 5.012 4.320 0.000 0.000 0.236 195 K C -0.709 175.891 176.600 -0.000 0.000 0.976 195 K CA -0.740 55.545 56.287 -0.002 0.000 0.985 195 K CB 1.954 34.450 32.500 -0.007 0.000 1.198 195 K HN 0.319 nan 8.250 nan 0.000 0.464 196 S N 1.812 117.528 115.700 0.026 0.000 2.572 196 S HA 0.168 4.638 4.470 0.000 0.000 0.274 196 S C -0.343 174.300 174.600 0.072 0.000 1.150 196 S CA -0.757 57.469 58.200 0.044 0.000 0.944 196 S CB 1.017 64.247 63.200 0.050 0.000 1.071 196 S HN 0.563 nan 8.310 nan 0.000 0.479 197 D N 3.544 123.982 120.400 0.062 0.000 2.378 197 D HA -0.035 4.605 4.640 0.000 0.000 0.227 197 D C 1.394 177.750 176.300 0.093 0.000 1.012 197 D CA 0.363 54.405 54.000 0.070 0.000 0.905 197 D CB 0.238 41.070 40.800 0.053 0.000 0.895 197 D HN 0.327 nan 8.370 nan 0.000 0.532 198 L N 0.679 121.964 121.223 0.104 0.000 2.179 198 L HA -0.014 4.326 4.340 0.000 0.000 0.208 198 L C 0.923 177.902 176.870 0.180 0.000 1.096 198 L CA 1.136 56.052 54.840 0.128 0.000 0.779 198 L CB -0.655 41.473 42.059 0.115 0.000 0.922 198 L HN -0.187 nan 8.230 nan 0.000 0.443 199 T N 0.974 115.642 114.554 0.190 0.000 2.775 199 T HA 0.029 4.379 4.350 0.000 0.000 0.281 199 T C 1.306 176.103 174.700 0.162 0.000 0.908 199 T CA -0.234 61.995 62.100 0.216 0.000 1.123 199 T CB 0.462 69.506 68.868 0.293 0.000 0.879 199 T HN 0.042 nan 8.240 nan 0.000 0.547 200 K N 2.101 122.591 120.400 0.150 0.000 2.137 200 K HA 0.123 4.443 4.320 0.000 0.000 0.202 200 K C 0.601 177.212 176.600 0.018 0.000 1.052 200 K CA 0.716 57.056 56.287 0.090 0.000 0.961 200 K CB 0.201 32.749 32.500 0.081 0.000 0.741 200 K HN 0.670 nan 8.250 nan 0.000 0.452 201 D N -1.268 119.127 120.400 -0.008 0.000 2.655 201 D HA 0.420 5.060 4.640 0.000 0.000 0.229 201 D C -1.542 174.710 176.300 -0.080 0.000 1.229 201 D CA -0.519 53.451 54.000 -0.050 0.000 0.807 201 D CB 1.689 42.428 40.800 -0.102 0.000 1.514 201 D HN -0.130 nan 8.370 nan 0.000 0.444 202 I N 2.344 122.851 120.570 -0.105 0.000 2.529 202 I HA 0.230 4.400 4.170 0.000 0.000 0.284 202 I C -0.788 175.215 176.117 -0.190 0.000 1.088 202 I CA -0.494 60.677 61.300 -0.216 0.000 1.062 202 I CB 2.209 40.115 38.000 -0.157 0.000 1.218 202 I HN 0.298 nan 8.210 nan 0.000 0.442 203 T N 4.266 118.685 114.554 -0.225 0.000 2.743 203 T HA 0.279 4.629 4.350 0.000 0.000 0.292 203 T C 0.204 174.815 174.700 -0.148 0.000 0.972 203 T CA -0.221 61.787 62.100 -0.154 0.000 0.967 203 T CB 0.867 69.656 68.868 -0.132 0.000 0.926 203 T HN 0.422 nan 8.240 nan 0.000 0.459 204 T N 3.140 117.636 114.554 -0.097 0.000 2.897 204 T HA 0.361 4.711 4.350 0.000 0.000 0.294 204 T C 0.245 174.915 174.700 -0.049 0.000 1.004 204 T CA -0.424 61.640 62.100 -0.061 0.000 1.106 204 T CB 0.713 69.563 68.868 -0.029 0.000 0.949 204 T HN 0.396 nan 8.240 nan 0.000 0.520 205 S N 2.146 117.827 115.700 -0.032 0.000 2.746 205 S HA 0.399 4.869 4.470 0.000 0.000 0.273 205 S C -0.300 174.289 174.600 -0.019 0.000 1.172 205 S CA -0.714 57.468 58.200 -0.031 0.000 1.116 205 S CB 0.713 63.891 63.200 -0.037 0.000 1.057 205 S HN 0.515 nan 8.310 nan 0.000 0.483 206 V N 4.423 124.324 119.914 -0.022 0.000 2.432 206 V HA 0.487 4.607 4.120 0.000 0.000 0.275 206 V C -0.200 175.880 176.094 -0.025 0.000 1.043 206 V CA -0.695 61.589 62.300 -0.026 0.000 0.925 206 V CB 1.100 32.905 31.823 -0.030 0.000 0.985 206 V HN 0.687 nan 8.190 nan 0.000 0.466 207 L N 5.024 126.233 121.223 -0.024 0.000 2.316 207 L HA 0.627 4.967 4.340 0.000 0.000 0.280 207 L C 0.050 176.929 176.870 0.015 0.000 1.006 207 L CA 0.459 55.300 54.840 0.002 0.000 0.836 207 L CB 1.765 43.840 42.059 0.027 0.000 1.221 207 L HN 0.683 nan 8.230 nan 0.000 0.418 208 T N 4.796 119.353 114.554 0.004 0.000 2.770 208 T HA 0.423 4.773 4.350 0.000 0.000 0.297 208 T C -0.299 174.398 174.700 -0.006 0.000 0.997 208 T CA -0.305 61.795 62.100 0.001 0.000 0.949 208 T CB 0.979 69.838 68.868 -0.016 0.000 0.941 208 T HN 0.319 nan 8.240 nan 0.000 0.457 209 V N 5.755 125.662 119.914 -0.012 0.000 2.488 209 V HA 0.239 4.359 4.120 0.000 0.000 0.277 209 V C 1.139 177.201 176.094 -0.053 0.000 1.046 209 V CA -0.085 62.175 62.300 -0.067 0.000 0.986 209 V CB -0.127 31.585 31.823 -0.186 0.000 0.989 209 V HN 1.058 nan 8.190 nan 0.000 0.475 210 N N 3.128 121.801 118.700 -0.045 0.000 1.222 210 N HA -0.324 4.416 4.740 0.000 0.000 0.134 210 N C 0.963 176.459 175.510 -0.023 0.000 0.787 210 N CA 1.586 54.616 53.050 -0.033 0.000 0.929 210 N CB -0.682 37.785 38.487 -0.034 0.000 1.170 210 N HN 0.816 nan 8.380 nan 0.000 0.541 211 N N 1.120 119.809 118.700 -0.018 0.000 2.214 211 N HA 0.002 4.742 4.740 0.000 0.000 0.214 211 N C -1.028 174.475 175.510 -0.011 0.000 1.132 211 N CA -0.091 52.951 53.050 -0.013 0.000 0.856 211 N CB 0.280 38.761 38.487 -0.009 0.000 1.020 211 N HN 0.217 nan 8.380 nan 0.000 0.509 212 K N 1.109 121.503 120.400 -0.010 0.000 2.206 212 K HA 0.355 4.675 4.320 0.000 0.000 0.264 212 K C -0.916 175.675 176.600 -0.014 0.000 0.967 212 K CA -0.335 55.948 56.287 -0.006 0.000 0.844 212 K CB 1.686 34.193 32.500 0.012 0.000 1.099 212 K HN -0.093 nan 8.250 nan 0.000 0.441 213 A N 3.208 126.000 122.820 -0.046 0.000 2.524 213 A HA 0.029 4.349 4.320 0.000 0.000 0.250 213 A C 0.364 177.873 177.584 -0.125 0.000 1.078 213 A CA 0.228 52.209 52.037 -0.092 0.000 0.761 213 A CB -0.205 18.711 19.000 -0.141 0.000 1.012 213 A HN 0.996 nan 8.150 nan 0.000 0.500 214 H N 1.874 120.821 119.070 -0.205 0.000 2.594 214 H HA 0.479 5.035 4.556 0.000 0.000 0.274 214 H C 0.105 175.286 175.328 -0.245 0.000 0.982 214 H CA 1.153 57.080 56.048 -0.201 0.000 1.228 214 H CB 0.292 30.008 29.762 -0.076 0.000 1.447 214 H HN 0.699 nan 8.280 nan 0.000 0.485 215 M N 0.437 119.874 119.600 -0.272 0.000 2.490 215 M HA 0.418 4.898 4.480 0.000 0.000 0.286 215 M C -2.198 174.012 176.300 -0.149 0.000 1.185 215 M CA -0.780 54.351 55.300 -0.281 0.000 0.912 215 M CB 1.987 34.432 32.600 -0.259 0.000 1.744 215 M HN -0.163 nan 8.290 nan 0.000 0.494 216 V N 2.839 122.693 119.914 -0.101 0.000 2.378 216 V HA 0.539 4.659 4.120 0.000 0.000 0.288 216 V C -0.462 175.683 176.094 0.084 0.000 1.016 216 V CA -0.366 61.943 62.300 0.016 0.000 0.840 216 V CB 1.796 33.678 31.823 0.098 0.000 0.994 216 V HN 0.925 nan 8.190 nan 0.000 0.431 217 T N 6.929 121.505 114.554 0.037 0.000 2.770 217 T HA 0.626 4.976 4.350 0.000 0.000 0.283 217 T C -0.325 174.375 174.700 0.001 0.000 0.988 217 T CA -0.246 61.862 62.100 0.013 0.000 0.957 217 T CB 0.687 69.539 68.868 -0.027 0.000 0.930 217 T HN 0.336 nan 8.240 nan 0.000 0.443 218 L N 3.249 124.477 121.223 0.009 0.000 2.317 218 L HA 0.537 4.877 4.340 0.000 0.000 0.281 218 L C -0.028 176.628 176.870 -0.357 0.000 1.024 218 L CA -0.851 53.868 54.840 -0.202 0.000 0.810 218 L CB 1.282 43.180 42.059 -0.268 0.000 1.240 218 L HN 0.512 nan 8.230 nan 0.000 0.427 219 D N 2.571 122.710 120.400 -0.434 0.000 2.453 219 D HA 0.294 4.934 4.640 0.000 0.000 0.238 219 D C -0.981 175.007 176.300 -0.521 0.000 1.088 219 D CA -0.248 53.537 54.000 -0.359 0.000 0.854 219 D CB 1.496 42.174 40.800 -0.203 0.000 1.076 219 D HN 0.212 nan 8.370 nan 0.000 0.533 220 Y N 0.456 120.435 120.300 -0.534 0.000 2.320 220 Y HA 0.312 4.862 4.550 0.000 0.000 0.324 220 Y C 1.075 176.632 175.900 -0.572 0.000 1.190 220 Y CA -0.445 57.243 58.100 -0.687 0.000 1.215 220 Y CB 1.304 38.980 38.460 -1.307 0.000 1.221 220 Y HN 0.015 nan 8.280 nan 0.000 0.486 221 T N 2.472 116.923 114.554 -0.171 0.000 3.009 221 T HA 0.443 4.793 4.350 0.000 0.000 0.346 221 T C -1.008 173.737 174.700 0.075 0.000 1.092 221 T CA -0.626 61.432 62.100 -0.070 0.000 1.080 221 T CB 0.167 68.960 68.868 -0.125 0.000 1.037 221 T HN 0.315 nan 8.240 nan 0.000 0.487 222 V N 3.456 123.469 119.914 0.165 0.000 2.398 222 V HA 0.394 4.514 4.120 0.000 0.000 0.286 222 V C 0.375 176.659 176.094 0.316 0.000 1.026 222 V CA -0.932 61.521 62.300 0.255 0.000 0.868 222 V CB 1.727 33.721 31.823 0.286 0.000 0.982 222 V HN 0.785 nan 8.190 nan 0.000 0.443 223 Q N 3.446 123.436 119.800 0.317 0.000 2.296 223 Q HA 0.267 4.607 4.340 0.000 0.000 0.263 223 Q C -0.711 175.290 176.000 0.002 0.000 1.026 223 Q CA -0.236 55.627 55.803 0.101 0.000 0.912 223 Q CB 1.277 30.009 28.738 -0.010 0.000 1.198 223 Q HN 0.627 nan 8.270 nan 0.000 0.407 224 V N 8.186 128.076 119.914 -0.040 0.000 2.521 224 V HA 0.105 4.225 4.120 0.000 0.000 0.286 224 V C -1.996 174.060 176.094 -0.064 0.000 1.034 224 V CA -1.361 60.933 62.300 -0.010 0.000 1.045 224 V CB 0.853 32.682 31.823 0.011 0.000 0.974 224 V HN 0.806 nan 8.190 nan 0.000 0.480 225 P HA 0.086 nan 4.420 nan 0.000 0.255 225 P C 0.935 178.206 177.300 -0.049 0.000 1.161 225 P CA 1.902 64.981 63.100 -0.034 0.000 0.768 225 P CB 0.049 31.748 31.700 -0.003 0.000 0.746 226 G N 4.363 113.118 108.800 -0.076 0.000 4.269 226 G HA2 -0.222 3.738 3.960 0.000 0.000 0.290 226 G HA3 -0.222 3.738 3.960 0.000 0.000 0.290 226 G C 0.730 175.572 174.900 -0.097 0.000 1.570 226 G CA 0.540 45.598 45.100 -0.070 0.000 1.072 226 G HN 1.037 nan 8.290 nan 0.000 0.681 227 A N -0.041 122.739 122.820 -0.068 0.000 2.799 227 A HA 0.440 4.760 4.320 0.000 0.000 0.287 227 A C 1.901 179.454 177.584 -0.051 0.000 1.484 227 A CA 2.093 54.094 52.037 -0.060 0.000 0.813 227 A CB -1.593 17.349 19.000 -0.097 0.000 1.009 227 A HN 3.048 nan 8.150 nan 0.000 0.545 228 G N -2.244 106.533 108.800 -0.039 0.000 2.368 228 G HA2 0.585 4.545 3.960 0.000 0.000 0.301 228 G HA3 0.585 4.545 3.960 0.000 0.000 0.301 228 G C -0.537 174.351 174.900 -0.020 0.000 1.640 228 G CA 0.093 45.179 45.100 -0.024 0.000 0.941 228 G HN 1.470 nan 8.290 nan 0.000 0.695 229 R N 0.942 121.437 120.500 -0.008 0.000 2.896 229 R HA 0.476 4.816 4.340 0.000 0.000 0.283 229 R C 0.443 176.740 176.300 -0.005 0.000 1.201 229 R CA -0.226 55.871 56.100 -0.005 0.000 1.178 229 R CB 0.314 30.614 30.300 0.001 0.000 1.152 229 R HN 0.472 nan 8.270 nan 0.000 0.590 230 D N -0.510 119.889 120.400 -0.001 0.000 2.520 230 D HA -0.007 4.633 4.640 0.000 0.000 0.243 230 D C 0.671 176.974 176.300 0.005 0.000 1.160 230 D CA 1.864 55.864 54.000 0.001 0.000 0.877 230 D CB 0.431 41.233 40.800 0.004 0.000 1.150 230 D HN 0.749 nan 8.370 nan 0.000 0.494 231 G N 2.474 111.278 108.800 0.007 0.000 2.238 231 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 231 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 231 G C 0.116 175.027 174.900 0.018 0.000 0.996 231 G CA 0.223 45.332 45.100 0.014 0.000 0.632 231 G HN 1.082 nan 8.290 nan 0.000 0.503 232 A N 1.457 124.283 122.820 0.009 0.000 2.363 232 A HA 0.825 5.145 4.320 0.000 0.000 0.296 232 A C -2.701 174.871 177.584 -0.020 0.000 1.237 232 A CA -1.146 50.897 52.037 0.011 0.000 0.773 232 A CB 2.083 21.091 19.000 0.013 0.000 1.153 232 A HN 0.188 nan 8.150 nan 0.000 0.473 233 P HA 0.625 nan 4.420 nan 0.000 0.285 233 P C 0.015 177.151 177.300 -0.274 0.000 1.269 233 P CA -0.276 62.722 63.100 -0.171 0.000 0.844 233 P CB 2.021 33.618 31.700 -0.171 0.000 1.094 234 G N 0.588 109.105 108.800 -0.472 0.000 2.524 234 G HA2 0.698 4.658 3.960 0.000 0.000 0.310 234 G HA3 0.698 4.658 3.960 0.000 0.000 0.310 234 G C -1.632 172.887 174.900 -0.636 0.000 1.279 234 G CA -0.497 44.377 45.100 -0.377 0.000 0.974 234 G HN 0.279 nan 8.290 nan 0.000 0.484 235 F N 0.064 120.042 119.950 0.046 0.000 2.631 235 F HA 0.781 5.308 4.527 0.000 0.000 0.328 235 F C 0.504 176.347 175.800 0.070 0.000 1.067 235 F CA -1.065 56.968 58.000 0.056 0.000 0.969 235 F CB 2.602 41.627 39.000 0.041 0.000 1.332 235 F HN 0.491 nan 8.300 nan 0.000 0.490 236 S N 0.873 116.754 115.700 0.303 0.000 2.521 236 S HA 0.669 5.139 4.470 0.000 0.000 0.295 236 S C -1.422 173.324 174.600 0.243 0.000 1.098 236 S CA -0.784 57.566 58.200 0.249 0.000 0.999 236 S CB 1.051 64.405 63.200 0.256 0.000 1.034 236 S HN 0.616 nan 8.310 nan 0.000 0.483 237 K N 3.136 123.658 120.400 0.204 0.000 2.345 237 K HA 0.643 4.963 4.320 0.000 0.000 0.255 237 K C -1.241 175.483 176.600 0.206 0.000 0.934 237 K CA -0.589 55.758 56.287 0.101 0.000 0.801 237 K CB 1.511 34.034 32.500 0.037 0.000 1.137 237 K HN 0.676 nan 8.250 nan 0.000 0.424 238 F N -0.708 119.290 119.950 0.080 0.000 2.645 238 F HA 0.613 5.140 4.527 0.000 0.000 0.310 238 F C -1.039 174.838 175.800 0.129 0.000 1.102 238 F CA -1.302 56.738 58.000 0.066 0.000 0.952 238 F CB 1.512 40.531 39.000 0.031 0.000 1.326 238 F HN 0.365 nan 8.300 nan 0.000 0.456 239 R N 2.414 123.078 120.500 0.273 0.000 2.686 239 R HA 0.791 5.131 4.340 0.000 0.000 0.286 239 R C -2.414 173.997 176.300 0.184 0.000 0.969 239 R CA -0.681 55.521 56.100 0.171 0.000 0.898 239 R CB 1.902 32.225 30.300 0.040 0.000 1.183 239 R HN 0.762 nan 8.270 nan 0.000 0.456 240 L N 1.962 123.312 121.223 0.211 0.000 2.401 240 L HA 0.508 4.848 4.340 0.000 0.000 0.266 240 L C -0.829 175.916 176.870 -0.208 0.000 0.991 240 L CA -0.538 54.334 54.840 0.053 0.000 0.818 240 L CB 2.360 44.606 42.059 0.313 0.000 1.321 240 L HN 0.807 nan 8.230 nan 0.000 0.413 241 S N 2.063 117.539 115.700 -0.373 0.000 2.500 241 S HA 0.846 5.316 4.470 0.000 0.000 0.301 241 S C -1.148 173.114 174.600 -0.564 0.000 1.092 241 S CA -0.687 57.300 58.200 -0.356 0.000 1.030 241 S CB 1.410 64.527 63.200 -0.137 0.000 1.031 241 S HN 0.334 nan 8.310 nan 0.000 0.483 242 Y N 0.063 120.372 120.300 0.014 0.000 2.570 242 Y HA 0.515 5.065 4.550 0.000 0.000 0.345 242 Y C -0.609 175.217 175.900 -0.124 0.000 1.014 242 Y CA -1.416 56.672 58.100 -0.020 0.000 1.063 242 Y CB 0.982 39.472 38.460 0.049 0.000 1.272 242 Y HN 0.762 nan 8.280 nan 0.000 0.477 243 Y N 4.833 125.078 120.300 -0.093 0.000 2.327 243 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 243 Y C -2.468 173.059 175.900 -0.621 0.000 1.035 243 Y CA -2.907 55.009 58.100 -0.305 0.000 1.165 243 Y CB 1.303 39.605 38.460 -0.264 0.000 1.181 243 Y HN 0.260 nan 8.280 nan 0.000 0.494 244 P HA 0.087 nan 4.420 nan 0.000 0.268 244 P C -1.386 175.548 177.300 -0.609 0.000 1.541 244 P CA 0.231 62.638 63.100 -1.154 0.000 1.093 244 P CB -0.326 30.972 31.700 -0.671 0.000 1.551 245 H N 1.471 120.410 119.070 -0.219 0.000 2.800 245 H HA 0.155 4.711 4.556 0.000 0.000 0.291 245 H C 0.464 175.822 175.328 0.050 0.000 1.076 245 H CA 0.043 56.158 56.048 0.111 0.000 1.452 245 H CB 0.175 30.012 29.762 0.125 0.000 1.461 245 H HN 0.400 nan 8.280 nan 0.000 0.488 246 C N 4.538 123.958 119.300 0.200 0.000 2.601 246 C HA -0.050 4.410 4.460 0.000 0.000 0.409 246 C C 2.058 177.137 174.990 0.149 0.000 1.293 246 C CA -0.432 58.682 59.018 0.160 0.000 2.101 246 C CB -0.097 27.719 27.740 0.126 0.000 2.639 246 C HN 0.868 nan 8.230 nan 0.000 0.592 247 L N 4.954 126.230 121.223 0.088 0.000 1.965 247 L HA -0.209 4.131 4.340 0.000 0.000 0.226 247 L C 2.499 179.449 176.870 0.133 0.000 1.083 247 L CA 2.892 57.749 54.840 0.028 0.000 0.790 247 L CB -1.337 40.475 42.059 -0.412 0.000 0.898 247 L HN 0.822 nan 8.230 nan 0.000 0.439 248 A N -1.456 121.411 122.820 0.078 0.000 1.915 248 A HA -0.352 3.968 4.320 0.000 0.000 0.220 248 A C 2.557 180.202 177.584 0.102 0.000 1.198 248 A CA 2.915 55.004 52.037 0.088 0.000 0.647 248 A CB -1.480 17.563 19.000 0.071 0.000 0.825 248 A HN 0.680 nan 8.150 nan 0.000 0.456 249 S N -1.976 113.805 115.700 0.134 0.000 2.356 249 S HA -0.160 4.310 4.470 0.000 0.000 0.223 249 S C 1.789 176.460 174.600 0.120 0.000 1.032 249 S CA 1.602 59.886 58.200 0.140 0.000 1.005 249 S CB -0.513 62.812 63.200 0.208 0.000 0.867 249 S HN 0.543 nan 8.310 nan 0.000 0.449 250 F N 2.096 122.061 119.950 0.025 0.000 2.134 250 F HA -0.060 4.467 4.527 0.000 0.000 0.299 250 F C 2.520 178.183 175.800 -0.230 0.000 1.097 250 F CA 1.980 59.908 58.000 -0.120 0.000 1.264 250 F CB -0.870 38.072 39.000 -0.098 0.000 1.001 250 F HN 0.203 nan 8.300 nan 0.000 0.479 251 T N -0.365 114.232 114.554 0.071 0.000 2.684 251 T HA -0.285 4.065 4.350 0.000 0.000 0.267 251 T C 1.871 176.405 174.700 -0.277 0.000 1.036 251 T CA 1.801 63.830 62.100 -0.119 0.000 1.148 251 T CB -0.408 68.481 68.868 0.035 0.000 0.863 251 T HN 0.442 nan 8.240 nan 0.000 0.436 252 E N 0.133 120.245 120.200 -0.147 0.000 2.051 252 E HA -0.132 4.218 4.350 0.000 0.000 0.192 252 E C 2.192 178.685 176.600 -0.178 0.000 0.991 252 E CA 0.832 57.155 56.400 -0.129 0.000 0.799 252 E CB -0.148 29.522 29.700 -0.050 0.000 0.748 252 E HN 0.189 nan 8.360 nan 0.000 0.449 253 L N 0.696 121.779 121.223 -0.233 0.000 1.970 253 L HA -0.167 4.173 4.340 0.000 0.000 0.212 253 L C 2.554 179.189 176.870 -0.392 0.000 1.071 253 L CA 1.456 56.117 54.840 -0.298 0.000 0.751 253 L CB -1.042 40.790 42.059 -0.378 0.000 0.889 253 L HN 0.142 nan 8.230 nan 0.000 0.432 254 V N -0.795 118.750 119.914 -0.616 0.000 2.332 254 V HA -0.346 3.774 4.120 0.000 0.000 0.248 254 V C 2.505 178.542 176.094 -0.094 0.000 1.055 254 V CA 1.945 63.961 62.300 -0.474 0.000 1.038 254 V CB -0.194 31.287 31.823 -0.571 0.000 0.651 254 V HN 0.632 nan 8.190 nan 0.000 0.450 255 Q N -0.596 119.116 119.800 -0.147 0.000 2.084 255 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 255 Q C 2.263 178.295 176.000 0.052 0.000 0.978 255 Q CA 1.925 57.711 55.803 -0.027 0.000 0.844 255 Q CB -0.239 28.415 28.738 -0.141 0.000 0.898 255 Q HN 0.826 nan 8.270 nan 0.000 0.426 256 E N 0.633 120.810 120.200 -0.038 0.000 2.153 256 E HA -0.186 4.164 4.350 0.000 0.000 0.194 256 E C 1.746 178.326 176.600 -0.033 0.000 0.988 256 E CA 0.910 57.291 56.400 -0.031 0.000 0.811 256 E CB -0.047 29.616 29.700 -0.061 0.000 0.746 256 E HN 0.306 nan 8.360 nan 0.000 0.466 257 A N 0.053 122.826 122.820 -0.079 0.000 2.070 257 A HA -0.096 4.224 4.320 0.000 0.000 0.220 257 A C 1.371 178.785 177.584 -0.282 0.000 1.159 257 A CA 0.799 52.712 52.037 -0.205 0.000 0.656 257 A CB -0.510 18.289 19.000 -0.335 0.000 0.800 257 A HN 0.365 nan 8.150 nan 0.000 0.453 258 F N -0.872 119.036 119.950 -0.071 0.000 2.664 258 F HA 0.356 4.883 4.527 0.000 0.000 0.303 258 F C 1.729 177.513 175.800 -0.028 0.000 1.092 258 F CA 0.390 58.366 58.000 -0.040 0.000 1.305 258 F CB 0.159 39.140 39.000 -0.031 0.000 1.054 258 F HN 0.297 nan 8.300 nan 0.000 0.565 259 G N 0.630 109.485 108.800 0.092 0.000 2.233 259 G HA2 -0.158 3.802 3.960 0.000 0.000 0.270 259 G HA3 -0.158 3.802 3.960 0.000 0.000 0.270 259 G C 1.411 176.353 174.900 0.069 0.000 1.011 259 G CA 0.346 45.480 45.100 0.056 0.000 0.762 259 G HN 1.104 nan 8.290 nan 0.000 0.511 260 G N -1.278 107.577 108.800 0.092 0.000 2.267 260 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 260 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 260 G C 0.659 175.595 174.900 0.059 0.000 0.998 260 G CA 0.683 45.818 45.100 0.059 0.000 0.620 260 G HN 1.152 nan 8.290 nan 0.000 0.529 261 R N 0.938 121.492 120.500 0.090 0.000 2.893 261 R HA 0.486 4.826 4.340 0.000 0.000 0.243 261 R C 0.531 176.860 176.300 0.048 0.000 1.481 261 R CA 0.781 56.922 56.100 0.070 0.000 1.250 261 R CB -0.991 29.360 30.300 0.085 0.000 1.213 261 R HN 1.141 nan 8.270 nan 0.000 0.609 262 C N -1.223 118.060 119.300 -0.029 0.000 3.292 262 C HA 0.407 4.867 4.460 0.000 0.000 0.338 262 C C -1.200 173.729 174.990 -0.102 0.000 1.323 262 C CA -1.140 57.781 59.018 -0.163 0.000 1.232 262 C CB 1.817 29.286 27.740 -0.452 0.000 1.517 262 C HN 0.641 nan 8.230 nan 0.000 0.470 263 Q N 0.826 120.553 119.800 -0.121 0.000 2.357 263 Q HA 0.559 4.899 4.340 0.000 0.000 0.266 263 Q C -0.939 175.041 176.000 -0.034 0.000 1.021 263 Q CA 0.063 55.840 55.803 -0.044 0.000 0.784 263 Q CB 0.964 29.684 28.738 -0.029 0.000 1.243 263 Q HN 0.837 nan 8.270 nan 0.000 0.465 264 H N 0.936 119.966 119.070 -0.066 0.000 2.502 264 H HA 0.769 5.325 4.556 0.000 0.000 0.338 264 H C -0.972 174.369 175.328 0.021 0.000 1.155 264 H CA -0.034 55.995 56.048 -0.031 0.000 1.237 264 H CB 1.276 31.033 29.762 -0.008 0.000 1.534 264 H HN 0.581 nan 8.280 nan 0.000 0.523 265 S N 3.349 118.575 115.700 -0.790 0.000 2.578 265 S HA 0.485 4.955 4.470 0.000 0.000 0.272 265 S C -1.745 172.536 174.600 -0.532 0.000 1.145 265 S CA -0.326 57.616 58.200 -0.430 0.000 0.835 265 S CB 0.831 63.948 63.200 -0.138 0.000 1.104 265 S HN 1.008 nan 8.310 nan 0.000 0.458 266 V N 2.506 122.270 119.914 -0.250 0.000 2.888 266 V HA 0.820 4.940 4.120 0.000 0.000 0.309 266 V C -1.771 174.255 176.094 -0.113 0.000 1.114 266 V CA -0.898 61.244 62.300 -0.263 0.000 0.940 266 V CB 1.496 33.117 31.823 -0.337 0.000 1.021 266 V HN 1.097 nan 8.190 nan 0.000 0.426 267 L N 5.027 126.124 121.223 -0.210 0.000 2.303 267 L HA 0.869 5.209 4.340 0.000 0.000 0.266 267 L C 1.389 178.140 176.870 -0.198 0.000 1.011 267 L CA -0.195 54.551 54.840 -0.157 0.000 0.818 267 L CB 1.417 43.279 42.059 -0.330 0.000 1.326 267 L HN 0.756 nan 8.230 nan 0.000 0.435 268 G N -0.584 108.174 108.800 -0.071 0.000 2.630 268 G HA2 -0.097 3.863 3.960 0.000 0.000 0.195 268 G HA3 -0.097 3.863 3.960 0.000 0.000 0.195 268 G C 0.170 174.868 174.900 -0.336 0.000 1.493 268 G CA 0.343 45.336 45.100 -0.178 0.000 0.890 268 G HN 0.692 nan 8.290 nan 0.000 0.475 269 D N -0.131 120.176 120.400 -0.154 0.000 2.894 269 D HA 0.362 5.003 4.640 0.000 0.000 0.248 269 D C -0.237 175.992 176.300 -0.118 0.000 1.291 269 D CA -0.447 53.447 54.000 -0.178 0.000 0.840 269 D CB -0.296 40.522 40.800 0.030 0.000 1.044 269 D HN 0.281 nan 8.370 nan 0.000 0.484 270 F N -0.434 119.280 119.950 -0.393 0.000 2.599 270 F HA -0.264 4.263 4.527 0.000 0.000 0.287 270 F C 0.433 175.958 175.800 -0.458 0.000 0.685 270 F CA 0.337 57.969 58.000 -0.614 0.000 1.610 270 F CB -0.812 37.874 39.000 -0.523 0.000 1.930 270 F HN -0.024 nan 8.300 nan 0.000 0.333 271 K N -0.446 119.857 120.400 -0.162 0.000 2.395 271 K HA 0.636 4.956 4.320 0.000 0.000 0.247 271 K C -2.786 173.789 176.600 -0.041 0.000 0.973 271 K CA -2.014 54.218 56.287 -0.091 0.000 0.828 271 K CB 1.349 33.781 32.500 -0.114 0.000 1.272 271 K HN -0.340 nan 8.250 nan 0.000 0.439 272 P HA -0.063 nan 4.420 nan 0.000 0.266 272 P C -1.237 176.125 177.300 0.103 0.000 1.193 272 P CA 0.303 63.428 63.100 0.042 0.000 0.770 272 P CB 0.125 31.840 31.700 0.026 0.000 0.836 273 Y N 2.729 123.031 120.300 0.002 0.000 2.346 273 Y HA 0.501 5.051 4.550 0.000 0.000 0.332 273 Y C -0.546 175.388 175.900 0.056 0.000 0.985 273 Y CA -0.900 57.228 58.100 0.046 0.000 1.112 273 Y CB 1.522 40.035 38.460 0.088 0.000 1.170 273 Y HN 0.240 nan 8.280 nan 0.000 0.447 274 R N 6.849 126.930 120.500 -0.698 0.000 2.480 274 R HA 0.447 4.787 4.340 0.000 0.000 0.306 274 R C -2.892 172.957 176.300 -0.751 0.000 0.958 274 R CA -2.107 53.679 56.100 -0.523 0.000 0.861 274 R CB 1.443 31.603 30.300 -0.233 0.000 1.171 274 R HN 0.446 nan 8.270 nan 0.000 0.445 275 P HA 0.005 nan 4.420 nan 0.000 0.265 275 P C 0.661 177.886 177.300 -0.126 0.000 1.193 275 P CA 0.860 63.823 63.100 -0.229 0.000 0.765 275 P CB 0.755 32.453 31.700 -0.004 0.000 0.823 276 G N 1.377 110.154 108.800 -0.038 0.000 2.195 276 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 276 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 276 G C 0.199 175.086 174.900 -0.021 0.000 0.984 276 G CA 0.149 45.244 45.100 -0.008 0.000 0.633 276 G HN 0.759 nan 8.290 nan 0.000 0.525 277 Q N 0.153 119.912 119.800 -0.068 0.000 2.474 277 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 277 Q C 1.675 177.693 176.000 0.031 0.000 1.048 277 Q CA 0.503 56.285 55.803 -0.034 0.000 0.922 277 Q CB 0.868 29.566 28.738 -0.067 0.000 1.288 277 Q HN 0.915 nan 8.270 nan 0.000 0.484 278 A N 2.540 125.388 122.820 0.046 0.000 1.841 278 A HA -0.208 4.112 4.320 0.000 0.000 0.216 278 A C 0.684 178.320 177.584 0.087 0.000 1.199 278 A CA 1.137 53.210 52.037 0.060 0.000 0.621 278 A CB -1.058 17.976 19.000 0.058 0.000 0.835 278 A HN 0.827 nan 8.150 nan 0.000 0.445 279 Y N 0.629 120.918 120.300 -0.017 0.000 2.721 279 Y HA 0.262 4.812 4.550 0.000 0.000 0.329 279 Y C -0.368 175.517 175.900 -0.024 0.000 1.211 279 Y CA 0.047 58.127 58.100 -0.032 0.000 1.512 279 Y CB 0.422 38.860 38.460 -0.036 0.000 1.249 279 Y HN 0.066 nan 8.280 nan 0.000 0.549 280 V N 9.816 129.354 119.914 -0.626 0.000 2.318 280 V HA 0.245 4.365 4.120 0.000 0.000 0.271 280 V C -1.905 173.604 176.094 -0.974 0.000 1.030 280 V CA -1.850 60.105 62.300 -0.574 0.000 0.844 280 V CB 0.579 32.132 31.823 -0.450 0.000 1.015 280 V HN 0.709 nan 8.190 nan 0.000 0.460 281 P HA 0.139 nan 4.420 nan 0.000 0.271 281 P C 0.472 177.300 177.300 -0.788 0.000 1.218 281 P CA -0.183 62.451 63.100 -0.777 0.000 0.780 281 P CB 1.280 32.519 31.700 -0.768 0.000 0.901 282 C N 0.829 119.741 119.300 -0.648 0.000 2.512 282 C HA 0.128 4.588 4.460 0.000 0.000 0.276 282 C C 0.813 175.251 174.990 -0.921 0.000 1.368 282 C CA 0.541 59.125 59.018 -0.724 0.000 1.755 282 C CB -1.158 26.218 27.740 -0.606 0.000 2.008 282 C HN 0.518 nan 8.230 nan 0.000 0.511 283 Y N -2.025 117.969 120.300 -0.510 0.000 2.570 283 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 283 Y C -0.489 174.975 175.900 -0.728 0.000 1.014 283 Y CA -0.991 56.831 58.100 -0.463 0.000 1.063 283 Y CB 1.052 39.339 38.460 -0.288 0.000 1.272 283 Y HN -0.063 nan 8.280 nan 0.000 0.477 284 F N 3.154 122.876 119.950 -0.380 0.000 2.460 284 F HA 0.463 4.990 4.527 0.000 0.000 0.341 284 F C -0.778 174.593 175.800 -0.715 0.000 1.130 284 F CA -0.891 56.723 58.000 -0.643 0.000 0.962 284 F CB 1.054 39.601 39.000 -0.756 0.000 1.171 284 F HN 0.126 nan 8.300 nan 0.000 0.436 285 I N 4.224 124.479 120.570 -0.526 0.000 2.304 285 I HA 0.210 4.380 4.170 0.000 0.000 0.291 285 I C 0.042 175.904 176.117 -0.425 0.000 1.018 285 I CA -0.485 60.492 61.300 -0.538 0.000 1.260 285 I CB 0.460 37.915 38.000 -0.909 0.000 1.390 285 I HN 0.516 nan 8.210 nan 0.000 0.475 286 H N 5.411 124.387 119.070 -0.157 0.000 2.562 286 H HA 0.428 4.984 4.556 0.000 0.000 0.314 286 H C -0.595 174.718 175.328 -0.025 0.000 1.079 286 H CA -0.452 55.575 56.048 -0.034 0.000 1.349 286 H CB 2.424 32.318 29.762 0.219 0.000 1.432 286 H HN 0.257 nan 8.280 nan 0.000 0.479 287 V N 6.007 125.912 119.914 -0.015 0.000 2.378 287 V HA 0.174 4.294 4.120 0.000 0.000 0.288 287 V C -0.179 175.867 176.094 -0.079 0.000 1.016 287 V CA -0.655 61.659 62.300 0.023 0.000 0.840 287 V CB 1.642 33.529 31.823 0.106 0.000 0.994 287 V HN 0.497 nan 8.190 nan 0.000 0.431 288 L N 4.585 125.765 121.223 -0.072 0.000 2.346 288 L HA 0.625 4.965 4.340 0.000 0.000 0.276 288 L C -0.150 176.554 176.870 -0.277 0.000 1.006 288 L CA -0.440 54.270 54.840 -0.216 0.000 0.817 288 L CB 2.001 43.822 42.059 -0.397 0.000 1.272 288 L HN 0.643 nan 8.230 nan 0.000 0.421 289 K N 3.812 124.037 120.400 -0.290 0.000 2.507 289 K HA 0.227 4.547 4.320 0.000 0.000 0.253 289 K C -0.314 176.154 176.600 -0.220 0.000 0.969 289 K CA -0.611 55.542 56.287 -0.222 0.000 0.908 289 K CB 1.301 33.709 32.500 -0.153 0.000 1.127 289 K HN 0.540 nan 8.250 nan 0.000 0.437 290 K N 2.957 123.254 120.400 -0.172 0.000 2.451 290 K HA 0.003 4.323 4.320 0.000 0.000 0.280 290 K C -0.265 176.337 176.600 0.003 0.000 1.020 290 K CA 0.431 56.691 56.287 -0.046 0.000 1.008 290 K CB 0.525 33.134 32.500 0.182 0.000 0.917 290 K HN 0.732 nan 8.250 nan 0.000 0.478 291 T N 0.695 115.259 114.554 0.017 0.000 2.940 291 T HA 0.527 4.877 4.350 0.000 0.000 0.288 291 T C 0.703 175.430 174.700 0.046 0.000 1.045 291 T CA -0.598 61.518 62.100 0.027 0.000 1.018 291 T CB 1.470 70.346 68.868 0.013 0.000 1.151 291 T HN 0.608 nan 8.240 nan 0.000 0.529 292 G N 0.000 108.824 108.800 0.039 0.000 5.446 292 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 292 G CA 0.000 45.124 45.100 0.039 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925