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 2j4l_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDXX XXXXXXXXXX XXXXXRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE XXXXXXLIPH LTTQDLRKIX XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 N N 1.578 120.357 118.700 0.132 0.000 2.405 2 N HA 0.805 5.545 4.740 0.001 0.000 0.299 2 N C -1.372 174.208 175.510 0.116 0.000 1.075 2 N CA -0.359 52.809 53.050 0.196 0.000 0.884 2 N CB 2.196 40.843 38.487 0.268 0.000 1.194 2 N HN 0.396 nan 8.380 nan 0.000 0.491 3 I N 1.639 122.287 120.570 0.130 0.000 2.656 3 I HA 0.439 4.610 4.170 0.001 0.000 0.292 3 I C -1.504 174.640 176.117 0.046 0.000 1.144 3 I CA -0.766 60.570 61.300 0.059 0.000 1.038 3 I CB 1.352 39.383 38.000 0.052 0.000 1.244 3 I HN 0.243 nan 8.210 nan 0.000 0.420 4 I N 7.733 128.289 120.570 -0.023 0.000 2.354 4 I HA 0.361 4.532 4.170 0.001 0.000 0.292 4 I C -0.469 175.621 176.117 -0.045 0.000 0.989 4 I CA -0.622 60.646 61.300 -0.053 0.000 1.188 4 I CB 1.544 39.460 38.000 -0.140 0.000 1.342 4 I HN 0.498 nan 8.210 nan 0.000 0.457 5 L N 6.751 127.955 121.223 -0.031 0.000 2.294 5 L HA 0.359 4.699 4.340 0.001 0.000 0.283 5 L C -0.066 176.763 176.870 -0.069 0.000 1.015 5 L CA -0.635 54.178 54.840 -0.046 0.000 0.831 5 L CB 0.803 42.843 42.059 -0.031 0.000 1.217 5 L HN 0.442 nan 8.230 nan 0.000 0.420 6 K N 6.464 126.815 120.400 -0.081 0.000 2.268 6 K HA 0.320 4.640 4.320 0.001 0.000 0.276 6 K C -0.634 175.919 176.600 -0.079 0.000 1.080 6 K CA -0.609 55.627 56.287 -0.085 0.000 0.910 6 K CB 0.562 33.009 32.500 -0.089 0.000 1.163 6 K HN 0.482 nan 8.250 nan 0.000 0.465 7 I N 2.805 123.325 120.570 -0.084 0.000 2.325 7 I HA 0.051 4.222 4.170 0.001 0.000 0.291 7 I C 1.076 177.187 176.117 -0.010 0.000 1.019 7 I CA -0.314 60.899 61.300 -0.145 0.000 1.302 7 I CB 0.800 38.639 38.000 -0.270 0.000 1.401 7 I HN 0.492 nan 8.210 nan 0.000 0.485 8 S N 4.344 120.071 115.700 0.045 0.000 2.566 8 S HA 0.143 4.614 4.470 0.001 0.000 0.280 8 S C 1.563 176.273 174.600 0.184 0.000 1.343 8 S CA 0.268 58.551 58.200 0.138 0.000 1.036 8 S CB 0.979 64.332 63.200 0.255 0.000 0.866 8 S HN 0.862 nan 8.310 nan 0.000 0.526 9 G N 3.261 112.181 108.800 0.200 0.000 2.432 9 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 9 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 9 G C 1.297 176.355 174.900 0.263 0.000 1.135 9 G CA 0.639 45.902 45.100 0.272 0.000 0.767 9 G HN 0.828 nan 8.290 nan 0.000 0.550 10 K N -0.451 120.070 120.400 0.201 0.000 2.209 10 K HA -0.040 4.281 4.320 0.001 0.000 0.204 10 K C 2.004 178.621 176.600 0.028 0.000 1.048 10 K CA 0.748 57.135 56.287 0.168 0.000 0.940 10 K CB -0.287 32.357 32.500 0.240 0.000 0.729 10 K HN 0.344 nan 8.250 nan 0.000 0.451 11 F N 0.684 120.399 119.950 -0.392 0.000 2.236 11 F HA -0.174 4.354 4.527 0.001 0.000 0.302 11 F C 1.052 176.383 175.800 -0.782 0.000 1.073 11 F CA 1.364 58.764 58.000 -0.999 0.000 1.336 11 F CB -0.005 38.190 39.000 -1.342 0.000 1.040 11 F HN -0.094 nan 8.300 nan 0.000 0.507 12 F N -0.547 119.355 119.950 -0.079 0.000 2.695 12 F HA 0.120 4.647 4.527 0.001 0.000 0.303 12 F C 1.369 177.121 175.800 -0.081 0.000 1.091 12 F CA -0.112 57.834 58.000 -0.091 0.000 1.300 12 F CB -0.082 38.930 39.000 0.021 0.000 1.071 12 F HN -0.095 nan 8.300 nan 0.000 0.578 13 D N -0.391 120.028 120.400 0.031 0.000 2.417 13 D HA 0.026 4.667 4.640 0.001 0.000 0.207 13 D C 1.294 177.581 176.300 -0.022 0.000 1.075 13 D CA 0.246 54.268 54.000 0.037 0.000 0.851 13 D CB 0.250 41.087 40.800 0.063 0.000 0.976 13 D HN 0.324 nan 8.370 nan 0.000 0.505 14 E N 1.177 121.316 120.200 -0.103 0.000 4.327 14 E HA -0.061 4.289 4.350 0.001 0.000 0.579 14 E C 0.913 177.461 176.600 -0.088 0.000 0.402 14 E CA 0.313 56.649 56.400 -0.105 0.000 3.827 14 E CB 0.475 30.067 29.700 -0.180 0.000 2.359 14 E HN 0.018 nan 8.360 nan 0.000 0.316 15 D N -0.198 120.136 120.400 -0.111 0.000 2.119 15 D HA 0.032 4.673 4.640 0.001 0.000 0.231 15 D C 0.769 177.017 176.300 -0.087 0.000 0.999 15 D CA 0.917 54.871 54.000 -0.077 0.000 0.915 15 D CB 0.044 40.801 40.800 -0.071 0.000 1.017 15 D HN 0.213 nan 8.370 nan 0.000 0.437 16 N N -1.530 117.099 118.700 -0.118 0.000 3.684 16 N HA -0.090 4.651 4.740 0.001 0.000 0.318 16 N C 1.157 176.591 175.510 -0.127 0.000 1.127 16 N CA -0.043 52.946 53.050 -0.101 0.000 0.674 16 N CB 0.407 38.867 38.487 -0.045 0.000 3.706 16 N HN 0.044 nan 8.380 nan 0.000 0.477 17 V N 3.057 122.933 119.914 -0.063 0.000 2.310 17 V HA -0.340 3.781 4.120 0.001 0.000 0.254 17 V C 0.313 176.367 176.094 -0.066 0.000 1.078 17 V CA 2.698 64.975 62.300 -0.039 0.000 1.104 17 V CB -0.960 30.855 31.823 -0.014 0.000 0.786 17 V HN 0.610 nan 8.190 nan 0.000 0.469 37 V N 0.496 120.576 119.914 0.277 0.000 2.656 37 V HA 0.758 4.879 4.120 0.001 0.000 0.307 37 V C 0.070 176.433 176.094 0.449 0.000 1.051 37 V CA -0.756 61.724 62.300 0.300 0.000 0.893 37 V CB 2.105 34.027 31.823 0.165 0.000 0.999 37 V HN 0.906 nan 8.190 nan 0.000 0.426 38 G N 3.940 112.960 108.800 0.368 0.000 2.478 38 G HA2 0.766 4.727 3.960 0.001 0.000 0.317 38 G HA3 0.766 4.727 3.960 0.001 0.000 0.317 38 G C -1.048 173.948 174.900 0.160 0.000 1.259 38 G CA -0.485 44.838 45.100 0.372 0.000 0.933 38 G HN 0.589 nan 8.290 nan 0.000 0.478 39 I N 1.799 122.460 120.570 0.153 0.000 2.441 39 I HA 0.388 4.558 4.170 0.001 0.000 0.295 39 I C -0.516 175.596 176.117 -0.008 0.000 0.994 39 I CA -1.060 60.269 61.300 0.049 0.000 1.144 39 I CB 2.362 40.393 38.000 0.053 0.000 1.314 39 I HN 0.051 nan 8.210 nan 0.000 0.445 40 V N 4.052 123.924 119.914 -0.069 0.000 2.444 40 V HA 0.420 4.541 4.120 0.001 0.000 0.294 40 V C 0.061 176.105 176.094 -0.083 0.000 1.022 40 V CA -0.562 61.660 62.300 -0.130 0.000 0.850 40 V CB 1.825 33.525 31.823 -0.204 0.000 0.992 40 V HN 0.852 nan 8.190 nan 0.000 0.426 41 T N 1.535 116.037 114.554 -0.087 0.000 2.797 41 T HA 0.735 5.085 4.350 0.001 0.000 0.279 41 T C 0.388 175.064 174.700 -0.039 0.000 0.991 41 T CA -0.280 61.822 62.100 0.003 0.000 0.979 41 T CB 1.634 70.465 68.868 -0.063 0.000 0.943 41 T HN 0.870 nan 8.240 nan 0.000 0.444 42 G N 0.860 109.698 108.800 0.064 0.000 2.616 42 G HA2 0.478 4.438 3.960 0.001 0.000 0.268 42 G HA3 0.478 4.438 3.960 0.001 0.000 0.268 42 G C 0.998 175.916 174.900 0.031 0.000 1.213 42 G CA -0.505 44.612 45.100 0.029 0.000 0.926 42 G HN 1.011 nan 8.290 nan 0.000 0.523 43 G N -0.940 107.870 108.800 0.016 0.000 2.408 43 G HA2 0.390 4.351 3.960 0.001 0.000 0.215 43 G HA3 0.390 4.351 3.960 0.001 0.000 0.215 43 G C 1.256 176.203 174.900 0.078 0.000 1.156 43 G CA 1.022 46.135 45.100 0.021 0.000 0.793 43 G HN 1.962 nan 8.290 nan 0.000 0.535 44 G N -0.215 108.651 108.800 0.110 0.000 2.569 44 G HA2 -0.197 3.764 3.960 0.001 0.000 0.259 44 G HA3 -0.197 3.764 3.960 0.001 0.000 0.259 44 G C 1.472 176.439 174.900 0.112 0.000 1.263 44 G CA 1.347 46.529 45.100 0.136 0.000 0.928 44 G HN 1.353 nan 8.290 nan 0.000 0.572 45 S N -1.556 114.212 115.700 0.114 0.000 2.399 45 S HA -0.097 4.374 4.470 0.001 0.000 0.231 45 S C 2.235 176.907 174.600 0.120 0.000 1.022 45 S CA 2.529 60.789 58.200 0.099 0.000 0.983 45 S CB -0.744 62.507 63.200 0.084 0.000 0.803 45 S HN 1.219 nan 8.310 nan 0.000 0.480 46 T N 2.829 117.467 114.554 0.139 0.000 2.746 46 T HA 0.023 4.373 4.350 0.001 0.000 0.267 46 T C 2.234 177.090 174.700 0.260 0.000 1.039 46 T CA 1.441 63.662 62.100 0.203 0.000 1.142 46 T CB -0.888 68.067 68.868 0.144 0.000 0.866 46 T HN 0.646 nan 8.240 nan 0.000 0.444 47 A N 1.923 124.840 122.820 0.162 0.000 1.851 47 A HA -0.149 4.172 4.320 0.001 0.000 0.216 47 A C 2.394 180.075 177.584 0.163 0.000 1.195 47 A CA 1.759 53.885 52.037 0.148 0.000 0.622 47 A CB -0.662 18.390 19.000 0.087 0.000 0.831 47 A HN 0.397 nan 8.150 nan 0.000 0.444 48 R N -0.984 119.587 120.500 0.118 0.000 2.096 48 R HA -0.186 4.155 4.340 0.001 0.000 0.240 48 R C 2.569 178.921 176.300 0.086 0.000 1.139 48 R CA 1.904 58.058 56.100 0.090 0.000 0.952 48 R CB -0.391 29.950 30.300 0.068 0.000 0.854 48 R HN 0.634 nan 8.270 nan 0.000 0.436 49 R N -0.088 120.463 120.500 0.085 0.000 2.097 49 R HA -0.242 4.099 4.340 0.001 0.000 0.236 49 R C 2.017 178.294 176.300 -0.039 0.000 1.135 49 R CA 2.112 58.215 56.100 0.005 0.000 0.934 49 R CB -0.518 29.767 30.300 -0.025 0.000 0.846 49 R HN 0.245 nan 8.270 nan 0.000 0.431 50 Y N 0.677 121.001 120.300 0.040 0.000 2.165 50 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 50 Y C 2.290 178.220 175.900 0.049 0.000 1.155 50 Y CA 1.750 59.877 58.100 0.045 0.000 1.164 50 Y CB -0.206 38.289 38.460 0.058 0.000 0.978 50 Y HN 0.119 nan 8.280 nan 0.000 0.513 51 I N 0.013 120.696 120.570 0.189 0.000 2.127 51 I HA -0.373 3.798 4.170 0.001 0.000 0.241 51 I C 2.229 178.393 176.117 0.078 0.000 1.075 51 I CA 1.677 63.053 61.300 0.127 0.000 1.334 51 I CB -0.419 37.642 38.000 0.102 0.000 1.040 51 I HN 0.169 nan 8.210 nan 0.000 0.405 52 K N 0.173 120.604 120.400 0.050 0.000 2.103 52 K HA -0.222 4.099 4.320 0.001 0.000 0.207 52 K C 2.040 178.645 176.600 0.008 0.000 1.048 52 K CA 1.261 57.563 56.287 0.024 0.000 0.930 52 K CB -0.316 32.191 32.500 0.011 0.000 0.716 52 K HN 0.142 nan 8.250 nan 0.000 0.444 53 L N 0.989 122.203 121.223 -0.015 0.000 2.056 53 L HA -0.088 4.252 4.340 0.001 0.000 0.207 53 L C 2.138 179.010 176.870 0.004 0.000 1.078 53 L CA 1.731 56.549 54.840 -0.038 0.000 0.749 53 L CB -0.757 41.229 42.059 -0.123 0.000 0.901 53 L HN 0.118 nan 8.230 nan 0.000 0.433 54 A N -0.343 122.502 122.820 0.043 0.000 1.855 54 A HA -0.211 4.109 4.320 0.001 0.000 0.215 54 A C 2.537 180.155 177.584 0.057 0.000 1.191 54 A CA 1.536 53.613 52.037 0.067 0.000 0.613 54 A CB -0.677 18.391 19.000 0.113 0.000 0.829 54 A HN 0.471 nan 8.150 nan 0.000 0.442 55 R N -0.103 120.431 120.500 0.058 0.000 2.117 55 R HA -0.215 4.125 4.340 0.001 0.000 0.243 55 R C 2.030 178.350 176.300 0.034 0.000 1.143 55 R CA 1.927 58.056 56.100 0.049 0.000 0.968 55 R CB -0.330 29.996 30.300 0.045 0.000 0.863 55 R HN 0.683 nan 8.270 nan 0.000 0.444 56 E N 0.455 120.670 120.200 0.024 0.000 2.209 56 E HA -0.183 4.168 4.350 0.001 0.000 0.196 56 E C 1.593 178.201 176.600 0.014 0.000 0.993 56 E CA 1.572 57.980 56.400 0.014 0.000 0.819 56 E CB -0.080 29.622 29.700 0.003 0.000 0.745 56 E HN 0.696 nan 8.360 nan 0.000 0.477 57 I N -5.118 115.463 120.570 0.018 0.000 3.976 57 I HA 0.437 4.607 4.170 0.001 0.000 0.337 57 I C 0.982 177.112 176.117 0.022 0.000 1.359 57 I CA 0.384 61.693 61.300 0.016 0.000 1.098 57 I CB 0.815 38.821 38.000 0.011 0.000 1.027 57 I HN 0.102 nan 8.210 nan 0.000 0.394 58 G N 2.116 110.935 108.800 0.031 0.000 2.130 58 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 58 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 58 G C -0.036 174.898 174.900 0.056 0.000 0.999 58 G CA -0.284 44.839 45.100 0.038 0.000 0.686 58 G HN 0.283 nan 8.290 nan 0.000 0.515 59 I N 1.861 122.472 120.570 0.068 0.000 2.588 59 I HA 0.348 4.518 4.170 0.001 0.000 0.283 59 I C 1.700 177.904 176.117 0.146 0.000 1.119 59 I CA 0.193 61.557 61.300 0.106 0.000 1.419 59 I CB 0.056 38.123 38.000 0.112 0.000 1.394 59 I HN 0.218 nan 8.210 nan 0.000 0.562 60 G N 4.250 113.184 108.800 0.223 0.000 2.647 60 G HA2 -0.054 3.906 3.960 0.001 0.000 0.234 60 G HA3 -0.054 3.906 3.960 0.001 0.000 0.234 60 G C 0.861 175.838 174.900 0.127 0.000 1.252 60 G CA -0.168 45.043 45.100 0.184 0.000 0.846 60 G HN 0.786 nan 8.290 nan 0.000 0.589 61 E N 0.944 121.175 120.200 0.051 0.000 2.153 61 E HA -0.088 4.263 4.350 0.001 0.000 0.194 61 E C 2.635 179.222 176.600 -0.023 0.000 0.988 61 E CA 1.729 58.142 56.400 0.022 0.000 0.811 61 E CB -0.275 29.428 29.700 0.004 0.000 0.746 61 E HN 0.523 nan 8.360 nan 0.000 0.466 62 A N -0.240 122.511 122.820 -0.116 0.000 1.865 62 A HA -0.213 4.107 4.320 0.001 0.000 0.217 62 A C 2.010 179.449 177.584 -0.242 0.000 1.191 62 A CA 1.820 53.700 52.037 -0.261 0.000 0.623 62 A CB -1.117 17.581 19.000 -0.504 0.000 0.826 62 A HN 0.430 nan 8.150 nan 0.000 0.444 63 Y N 0.256 120.584 120.300 0.047 0.000 2.293 63 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 63 Y C 2.195 178.139 175.900 0.075 0.000 1.137 63 Y CA 0.946 59.086 58.100 0.067 0.000 1.202 63 Y CB -0.636 37.865 38.460 0.069 0.000 0.990 63 Y HN 0.172 nan 8.280 nan 0.000 0.537 64 L N -0.376 120.958 121.223 0.185 0.000 2.079 64 L HA -0.246 4.095 4.340 0.001 0.000 0.210 64 L C 1.840 178.771 176.870 0.102 0.000 1.081 64 L CA 1.440 56.363 54.840 0.139 0.000 0.752 64 L CB -0.532 41.586 42.059 0.098 0.000 0.896 64 L HN 0.188 nan 8.230 nan 0.000 0.433 65 D N -0.066 120.367 120.400 0.056 0.000 2.117 65 D HA -0.138 4.503 4.640 0.001 0.000 0.198 65 D C 2.258 178.572 176.300 0.023 0.000 0.982 65 D CA 0.871 54.883 54.000 0.020 0.000 0.828 65 D CB -0.091 40.697 40.800 -0.020 0.000 0.967 65 D HN 0.061 nan 8.370 nan 0.000 0.464 66 L N 0.794 122.049 121.223 0.053 0.000 2.012 66 L HA -0.135 4.206 4.340 0.001 0.000 0.210 66 L C 2.545 179.501 176.870 0.145 0.000 1.073 66 L CA 1.172 56.052 54.840 0.067 0.000 0.748 66 L CB -1.250 40.925 42.059 0.193 0.000 0.891 66 L HN 0.119 nan 8.230 nan 0.000 0.431 67 L N -1.000 120.352 121.223 0.216 0.000 2.043 67 L HA -0.209 4.132 4.340 0.001 0.000 0.212 67 L C 2.457 179.417 176.870 0.150 0.000 1.075 67 L CA 1.465 56.439 54.840 0.223 0.000 0.752 67 L CB -1.075 41.112 42.059 0.215 0.000 0.891 67 L HN 0.420 nan 8.230 nan 0.000 0.432 68 G N -0.087 108.774 108.800 0.101 0.000 2.408 68 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 68 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 68 G C 1.572 176.474 174.900 0.003 0.000 1.150 68 G CA 0.532 45.666 45.100 0.057 0.000 0.776 68 G HN 0.284 nan 8.290 nan 0.000 0.542 69 I N -0.960 119.580 120.570 -0.050 0.000 2.179 69 I HA -0.169 4.001 4.170 0.001 0.000 0.242 69 I C 2.615 178.633 176.117 -0.164 0.000 1.088 69 I CA 1.062 62.259 61.300 -0.172 0.000 1.357 69 I CB -0.301 37.524 38.000 -0.292 0.000 1.051 69 I HN 0.267 nan 8.210 nan 0.000 0.409 70 W N 0.835 122.109 121.300 -0.044 0.000 2.358 70 W HA -0.202 4.459 4.660 0.001 0.000 0.303 70 W C 2.804 179.262 176.519 -0.102 0.000 1.208 70 W CA 0.998 58.306 57.345 -0.063 0.000 1.274 70 W CB -0.255 29.161 29.460 -0.073 0.000 1.138 70 W HN 0.098 nan 8.180 nan 0.000 0.515 71 A N 0.299 123.188 122.820 0.114 0.000 1.908 71 A HA -0.280 4.041 4.320 0.001 0.000 0.218 71 A C 2.019 179.588 177.584 -0.025 0.000 1.181 71 A CA 2.520 54.562 52.037 0.009 0.000 0.627 71 A CB -1.377 17.631 19.000 0.013 0.000 0.818 71 A HN 0.302 nan 8.150 nan 0.000 0.445 72 S N -0.262 115.411 115.700 -0.046 0.000 2.399 72 S HA -0.171 4.300 4.470 0.001 0.000 0.231 72 S C 1.975 176.478 174.600 -0.161 0.000 1.022 72 S CA 1.233 59.364 58.200 -0.116 0.000 0.983 72 S CB -0.421 62.701 63.200 -0.131 0.000 0.803 72 S HN 0.615 nan 8.310 nan 0.000 0.480 73 R N 0.225 120.666 120.500 -0.098 0.000 2.090 73 R HA 0.151 4.491 4.340 0.001 0.000 0.228 73 R C 2.318 178.596 176.300 -0.036 0.000 1.110 73 R CA 1.047 57.080 56.100 -0.112 0.000 0.973 73 R CB -0.585 29.728 30.300 0.021 0.000 0.869 73 R HN 0.394 nan 8.270 nan 0.000 0.440 74 L N 1.407 122.666 121.223 0.060 0.000 2.079 74 L HA -0.170 4.171 4.340 0.001 0.000 0.210 74 L C 1.101 177.895 176.870 -0.126 0.000 1.081 74 L CA 1.863 56.734 54.840 0.051 0.000 0.752 74 L CB -0.550 41.510 42.059 0.001 0.000 0.896 74 L HN 0.141 nan 8.230 nan 0.000 0.433 75 N N -0.991 117.537 118.700 -0.287 0.000 2.331 75 N HA -0.054 4.687 4.740 0.001 0.000 0.180 75 N C 1.810 176.987 175.510 -0.555 0.000 1.019 75 N CA 0.746 53.417 53.050 -0.632 0.000 0.881 75 N CB -0.105 37.803 38.487 -0.964 0.000 0.972 75 N HN 0.509 nan 8.380 nan 0.000 0.435 76 A N 0.510 123.094 122.820 -0.394 0.000 1.873 76 A HA -0.146 4.175 4.320 0.001 0.000 0.215 76 A C 1.611 178.944 177.584 -0.419 0.000 1.186 76 A CA 1.126 52.938 52.037 -0.374 0.000 0.616 76 A CB -0.817 17.931 19.000 -0.420 0.000 0.823 76 A HN 0.274 nan 8.150 nan 0.000 0.442 77 Y N -0.698 119.371 120.300 -0.386 0.000 2.145 77 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 77 Y C 2.262 177.648 175.900 -0.858 0.000 1.145 77 Y CA 1.382 59.053 58.100 -0.714 0.000 1.148 77 Y CB -0.686 37.333 38.460 -0.736 0.000 0.981 77 Y HN 0.321 nan 8.280 nan 0.000 0.507 78 L N -0.480 120.538 121.223 -0.341 0.000 2.013 78 L HA -0.203 4.138 4.340 0.001 0.000 0.212 78 L C 2.212 179.064 176.870 -0.030 0.000 1.073 78 L CA 1.615 56.369 54.840 -0.143 0.000 0.753 78 L CB -1.019 40.995 42.059 -0.074 0.000 0.890 78 L HN 0.063 nan 8.230 nan 0.000 0.432 79 V N -0.487 119.402 119.914 -0.040 0.000 2.343 79 V HA -0.348 3.773 4.120 0.001 0.000 0.247 79 V C 2.575 178.703 176.094 0.056 0.000 1.051 79 V CA 2.188 64.537 62.300 0.081 0.000 1.036 79 V CB -0.611 31.272 31.823 0.100 0.000 0.654 79 V HN 0.625 nan 8.190 nan 0.000 0.451 80 M N -0.454 119.124 119.600 -0.037 0.000 2.067 80 M HA -0.190 4.291 4.480 0.001 0.000 0.260 80 M C 2.254 178.679 176.300 0.209 0.000 1.069 80 M CA 2.209 57.532 55.300 0.038 0.000 1.117 80 M CB -0.350 32.224 32.600 -0.043 0.000 1.334 80 M HN 0.311 nan 8.290 nan 0.000 0.407 81 F N 0.343 120.348 119.950 0.093 0.000 2.154 81 F HA -0.300 4.228 4.527 0.001 0.000 0.301 81 F C 2.790 178.629 175.800 0.065 0.000 1.087 81 F CA 1.079 59.124 58.000 0.075 0.000 1.274 81 F CB -0.675 38.370 39.000 0.074 0.000 1.009 81 F HN 0.436 nan 8.300 nan 0.000 0.485 82 S N 0.378 116.238 115.700 0.267 0.000 2.436 82 S HA -0.068 4.403 4.470 0.001 0.000 0.228 82 S C 1.525 176.210 174.600 0.141 0.000 1.014 82 S CA 0.571 58.878 58.200 0.178 0.000 0.950 82 S CB -0.712 62.587 63.200 0.164 0.000 0.784 82 S HN 0.414 nan 8.310 nan 0.000 0.504 83 L N 1.083 122.391 121.223 0.142 0.000 2.558 83 L HA 0.209 4.550 4.340 0.001 0.000 0.225 83 L C 1.265 178.201 176.870 0.109 0.000 1.128 83 L CA -0.159 54.749 54.840 0.113 0.000 0.868 83 L CB -0.610 41.513 42.059 0.107 0.000 1.006 83 L HN 0.400 nan 8.230 nan 0.000 0.454 84 Q N 1.671 121.550 119.800 0.132 0.000 3.252 84 Q HA -0.282 4.059 4.340 0.001 0.000 0.402 84 Q C 0.057 176.102 176.000 0.075 0.000 1.131 84 Q CA 1.180 57.050 55.803 0.111 0.000 1.152 84 Q CB 0.176 28.970 28.738 0.094 0.000 1.184 84 Q HN 0.349 nan 8.270 nan 0.000 0.516 85 D N 1.522 121.961 120.400 0.065 0.000 2.911 85 D HA -0.232 4.408 4.640 0.001 0.000 0.199 85 D C 0.397 176.728 176.300 0.052 0.000 1.041 85 D CA 1.488 55.517 54.000 0.049 0.000 1.013 85 D CB -0.833 39.989 40.800 0.037 0.000 1.093 85 D HN 0.611 nan 8.370 nan 0.000 0.431 86 L N -0.717 120.545 121.223 0.064 0.000 2.781 86 L HA 0.434 4.775 4.340 0.001 0.000 0.245 86 L C 0.894 177.808 176.870 0.074 0.000 1.118 86 L CA 0.372 55.248 54.840 0.059 0.000 0.918 86 L CB 0.590 42.685 42.059 0.061 0.000 1.246 86 L HN 0.060 nan 8.230 nan 0.000 0.526 87 A N -0.891 121.986 122.820 0.094 0.000 2.380 87 A HA 0.496 4.817 4.320 0.001 0.000 0.315 87 A C -1.654 176.019 177.584 0.148 0.000 1.101 87 A CA -0.344 51.768 52.037 0.125 0.000 0.771 87 A CB 0.915 19.990 19.000 0.124 0.000 1.287 87 A HN 0.113 nan 8.150 nan 0.000 0.436 88 Y N 2.802 123.138 120.300 0.060 0.000 2.393 88 Y HA 0.327 4.877 4.550 0.001 0.000 0.338 88 Y C 0.450 176.415 175.900 0.108 0.000 1.029 88 Y CA -1.140 56.990 58.100 0.051 0.000 1.239 88 Y CB 0.680 39.176 38.460 0.059 0.000 1.170 88 Y HN 0.535 nan 8.280 nan 0.000 0.515 89 M N 8.017 127.386 119.600 -0.385 0.000 3.698 89 M HA 0.022 4.503 4.480 0.001 0.000 0.183 89 M C -0.565 175.605 176.300 -0.217 0.000 1.633 89 M CA 0.941 56.119 55.300 -0.203 0.000 1.740 89 M CB -2.226 30.316 32.600 -0.097 0.000 1.191 89 M HN 0.674 nan 8.290 nan 0.000 0.535 90 H N -0.733 118.181 119.070 -0.261 0.000 3.112 90 H HA 0.350 4.906 4.556 0.001 0.000 0.347 90 H C -1.809 173.542 175.328 0.038 0.000 1.188 90 H CA -0.425 55.583 56.048 -0.067 0.000 1.240 90 H CB 2.000 31.700 29.762 -0.103 0.000 1.920 90 H HN 0.009 nan 8.280 nan 0.000 0.535 91 V N 7.075 126.607 119.914 -0.637 0.000 2.275 91 V HA 0.205 4.325 4.120 0.001 0.000 0.272 91 V C -2.005 173.835 176.094 -0.424 0.000 1.028 91 V CA -1.376 60.625 62.300 -0.499 0.000 0.810 91 V CB 0.847 32.200 31.823 -0.783 0.000 1.043 91 V HN 0.545 nan 8.190 nan 0.000 0.453 92 P HA 0.020 nan 4.420 nan 0.000 0.265 92 P C -0.197 177.215 177.300 0.188 0.000 1.187 92 P CA 0.262 63.478 63.100 0.194 0.000 0.766 92 P CB 0.808 32.746 31.700 0.396 0.000 0.820 93 Q N 0.313 120.200 119.800 0.146 0.000 2.194 93 Q HA 0.187 4.527 4.340 0.001 0.000 0.214 93 Q C 0.320 176.355 176.000 0.059 0.000 0.838 93 Q CA -0.072 55.797 55.803 0.110 0.000 0.972 93 Q CB 0.406 29.144 28.738 0.000 0.000 1.131 93 Q HN 0.610 nan 8.270 nan 0.000 0.498 94 S N -1.129 114.428 115.700 -0.239 0.000 2.565 94 S HA 0.269 4.740 4.470 0.001 0.000 0.269 94 S C 0.136 174.060 174.600 -1.127 0.000 1.153 94 S CA -0.814 56.929 58.200 -0.761 0.000 0.835 94 S CB 1.309 64.321 63.200 -0.313 0.000 1.122 94 S HN 0.090 nan 8.310 nan 0.000 0.462 95 L N 1.731 122.156 121.223 -1.329 0.000 2.013 95 L HA -0.045 4.296 4.340 0.001 0.000 0.212 95 L C 2.395 179.136 176.870 -0.215 0.000 1.073 95 L CA 2.200 56.622 54.840 -0.696 0.000 0.753 95 L CB -0.961 40.873 42.059 -0.376 0.000 0.890 95 L HN 0.929 nan 8.230 nan 0.000 0.432 96 E N -0.515 119.567 120.200 -0.196 0.000 2.070 96 E HA -0.292 4.059 4.350 0.001 0.000 0.197 96 E C 2.097 178.689 176.600 -0.014 0.000 1.004 96 E CA 1.807 58.162 56.400 -0.074 0.000 0.805 96 E CB -0.270 29.386 29.700 -0.073 0.000 0.744 96 E HN 0.645 nan 8.360 nan 0.000 0.451 97 E N -0.003 120.189 120.200 -0.014 0.000 2.110 97 E HA -0.185 4.166 4.350 0.001 0.000 0.193 97 E C 1.843 178.534 176.600 0.152 0.000 0.988 97 E CA 0.703 57.155 56.400 0.086 0.000 0.804 97 E CB -0.170 29.616 29.700 0.144 0.000 0.745 97 E HN 0.196 nan 8.360 nan 0.000 0.458 98 F N 1.442 121.414 119.950 0.037 0.000 2.102 98 F HA -0.192 4.335 4.527 0.001 0.000 0.298 98 F C 1.967 177.850 175.800 0.138 0.000 1.105 98 F CA 1.314 59.394 58.000 0.133 0.000 1.239 98 F CB -0.126 38.950 39.000 0.127 0.000 0.991 98 F HN -0.089 nan 8.300 nan 0.000 0.474 99 I N 0.128 120.772 120.570 0.122 0.000 2.194 99 I HA -0.364 3.807 4.170 0.001 0.000 0.246 99 I C 2.564 178.654 176.117 -0.046 0.000 1.093 99 I CA 1.797 63.127 61.300 0.050 0.000 1.355 99 I CB -0.683 37.356 38.000 0.065 0.000 1.046 99 I HN 0.345 nan 8.210 nan 0.000 0.413 100 Q N 0.755 120.523 119.800 -0.054 0.000 2.016 100 Q HA -0.232 4.108 4.340 0.001 0.000 0.200 100 Q C 1.768 177.623 176.000 -0.242 0.000 0.978 100 Q CA 1.877 57.610 55.803 -0.117 0.000 0.833 100 Q CB 0.093 28.808 28.738 -0.038 0.000 0.895 100 Q HN 0.444 nan 8.270 nan 0.000 0.427 101 D N -0.307 120.022 120.400 -0.118 0.000 2.178 101 D HA -0.193 4.447 4.640 0.001 0.000 0.201 101 D C 1.345 177.492 176.300 -0.256 0.000 0.980 101 D CA 0.625 54.551 54.000 -0.123 0.000 0.842 101 D CB -0.507 40.424 40.800 0.219 0.000 0.948 101 D HN 0.495 nan 8.370 nan 0.000 0.472 102 W N 1.712 122.688 121.300 -0.540 0.000 2.421 102 W HA -0.146 4.514 4.660 0.001 0.000 0.270 102 W C 1.645 177.949 176.519 -0.359 0.000 1.233 102 W CA 0.809 57.843 57.345 -0.518 0.000 1.226 102 W CB 0.161 29.211 29.460 -0.683 0.000 1.121 102 W HN -0.079 nan 8.180 nan 0.000 0.579 103 S N 0.018 115.477 115.700 -0.403 0.000 2.368 103 S HA -0.247 4.224 4.470 0.001 0.000 0.225 103 S C 0.970 175.255 174.600 -0.525 0.000 1.030 103 S CA 1.731 59.656 58.200 -0.459 0.000 0.999 103 S CB -0.754 62.149 63.200 -0.495 0.000 0.844 103 S HN 0.455 nan 8.310 nan 0.000 0.459 104 H N 0.786 119.622 119.070 -0.390 0.000 2.566 104 H HA 0.180 4.737 4.556 0.001 0.000 0.285 104 H C 1.682 176.825 175.328 -0.308 0.000 1.041 104 H CA 0.366 56.201 56.048 -0.356 0.000 1.207 104 H CB -0.578 28.879 29.762 -0.509 0.000 1.353 104 H HN 0.483 nan 8.280 nan 0.000 0.604 105 G N 0.355 108.943 108.800 -0.354 0.000 2.203 105 G HA2 -0.344 3.617 3.960 0.001 0.000 0.263 105 G HA3 -0.344 3.617 3.960 0.001 0.000 0.263 105 G C 0.131 174.853 174.900 -0.297 0.000 1.012 105 G CA 0.555 45.432 45.100 -0.371 0.000 0.749 105 G HN 0.439 nan 8.290 nan 0.000 0.512 106 K N -1.011 119.236 120.400 -0.256 0.000 2.306 106 K HA 0.648 4.969 4.320 0.001 0.000 0.236 106 K C 0.536 177.066 176.600 -0.116 0.000 1.013 106 K CA -1.108 55.111 56.287 -0.114 0.000 0.857 106 K CB 2.170 34.693 32.500 0.039 0.000 1.214 106 K HN -0.002 nan 8.250 nan 0.000 0.449 107 V N 1.836 121.754 119.914 0.007 0.000 2.788 107 V HA 0.019 4.139 4.120 0.001 0.000 0.307 107 V C -0.114 176.097 176.094 0.194 0.000 1.069 107 V CA 0.049 62.413 62.300 0.108 0.000 1.173 107 V CB 0.811 32.706 31.823 0.121 0.000 0.925 107 V HN 0.363 nan 8.190 nan 0.000 0.492 108 V N 5.286 125.399 119.914 0.332 0.000 2.540 108 V HA 0.457 4.578 4.120 0.001 0.000 0.302 108 V C -0.296 175.996 176.094 0.329 0.000 1.035 108 V CA -0.577 61.943 62.300 0.367 0.000 0.873 108 V CB 2.062 34.162 31.823 0.463 0.000 0.992 108 V HN 0.588 nan 8.190 nan 0.000 0.428 109 V N 3.943 123.974 119.914 0.195 0.000 2.384 109 V HA 0.598 4.718 4.120 0.001 0.000 0.287 109 V C 0.174 176.275 176.094 0.011 0.000 1.020 109 V CA -0.212 62.135 62.300 0.078 0.000 0.850 109 V CB 1.819 33.632 31.823 -0.017 0.000 0.987 109 V HN 0.989 nan 8.190 nan 0.000 0.436 110 T N 2.970 117.518 114.554 -0.012 0.000 2.942 110 T HA 0.814 5.164 4.350 0.001 0.000 0.289 110 T C 0.431 174.990 174.700 -0.236 0.000 1.044 110 T CA -0.156 61.886 62.100 -0.096 0.000 1.023 110 T CB 2.143 70.960 68.868 -0.084 0.000 1.123 110 T HN 0.877 nan 8.240 nan 0.000 0.512 111 G N -0.363 108.259 108.800 -0.298 0.000 3.212 111 G HA2 0.686 4.646 3.960 0.001 0.000 0.188 111 G HA3 0.686 4.646 3.960 0.001 0.000 0.188 111 G C 0.228 174.856 174.900 -0.453 0.000 1.254 111 G CA -0.460 44.447 45.100 -0.320 0.000 0.957 111 G HN 0.909 nan 8.290 nan 0.000 0.596 112 G N -1.634 106.949 108.800 -0.361 0.000 2.667 112 G HA2 0.400 4.361 3.960 0.001 0.000 0.250 112 G HA3 0.400 4.361 3.960 0.001 0.000 0.250 112 G C -0.266 174.472 174.900 -0.269 0.000 1.212 112 G CA 0.005 44.886 45.100 -0.365 0.000 0.874 112 G HN 0.196 nan 8.290 nan 0.000 0.561 113 F N -1.275 118.575 119.950 -0.168 0.000 2.423 113 F HA 0.363 4.891 4.527 0.001 0.000 0.269 113 F C 1.063 176.778 175.800 -0.141 0.000 0.880 113 F CA 0.103 58.012 58.000 -0.151 0.000 1.134 113 F CB -0.217 38.714 39.000 -0.115 0.000 1.143 113 F HN 0.410 nan 8.300 nan 0.000 0.802 114 Q N 0.642 120.513 119.800 0.118 0.000 2.397 114 Q HA 0.417 4.758 4.340 0.001 0.000 0.275 114 Q C -2.825 173.164 176.000 -0.017 0.000 1.090 114 Q CA -2.072 53.744 55.803 0.022 0.000 0.809 114 Q CB 2.748 31.502 28.738 0.027 0.000 1.362 114 Q HN -0.138 nan 8.270 nan 0.000 0.431 115 P HA 0.114 nan 4.420 nan 0.000 0.271 115 P C 0.008 177.285 177.300 -0.038 0.000 1.233 115 P CA 1.240 64.311 63.100 -0.049 0.000 0.789 115 P CB 0.407 32.065 31.700 -0.071 0.000 0.951 116 G N -0.933 107.845 108.800 -0.036 0.000 2.159 116 G HA2 -0.199 3.762 3.960 0.001 0.000 0.256 116 G HA3 -0.199 3.762 3.960 0.001 0.000 0.256 116 G C 0.062 174.945 174.900 -0.028 0.000 0.977 116 G CA 0.592 45.674 45.100 -0.030 0.000 0.652 116 G HN 0.814 nan 8.290 nan 0.000 0.531 117 Q N -1.050 118.730 119.800 -0.033 0.000 2.943 117 Q HA 0.778 5.119 4.340 0.001 0.000 0.328 117 Q C -0.250 175.719 176.000 -0.052 0.000 0.934 117 Q CA -0.052 55.728 55.803 -0.038 0.000 0.782 117 Q CB 1.189 29.906 28.738 -0.035 0.000 1.470 117 Q HN 0.992 nan 8.270 nan 0.000 0.503 118 S N -1.272 114.389 115.700 -0.065 0.000 2.709 118 S HA 0.368 4.838 4.470 0.001 0.000 0.302 118 S C 0.743 175.271 174.600 -0.122 0.000 1.127 118 S CA 0.098 58.251 58.200 -0.078 0.000 0.905 118 S CB 1.171 64.335 63.200 -0.058 0.000 1.151 118 S HN 0.808 nan 8.310 nan 0.000 0.510 119 T N -1.603 112.869 114.554 -0.136 0.000 2.977 119 T HA 0.014 4.365 4.350 0.001 0.000 0.271 119 T C 1.853 176.448 174.700 -0.174 0.000 1.105 119 T CA 1.031 63.015 62.100 -0.195 0.000 1.116 119 T CB -0.869 67.900 68.868 -0.167 0.000 0.878 119 T HN 0.915 nan 8.240 nan 0.000 0.509 120 A N 1.991 124.738 122.820 -0.121 0.000 1.873 120 A HA 0.336 4.656 4.320 0.001 0.000 0.215 120 A C 2.866 180.379 177.584 -0.117 0.000 1.186 120 A CA 1.710 53.683 52.037 -0.106 0.000 0.616 120 A CB -1.479 17.475 19.000 -0.077 0.000 0.823 120 A HN 0.699 nan 8.150 nan 0.000 0.442 121 A N -0.457 122.300 122.820 -0.106 0.000 1.865 121 A HA -0.081 4.240 4.320 0.001 0.000 0.217 121 A C 2.251 179.764 177.584 -0.117 0.000 1.191 121 A CA 2.037 54.020 52.037 -0.090 0.000 0.623 121 A CB -1.175 17.786 19.000 -0.065 0.000 0.826 121 A HN 0.445 nan 8.150 nan 0.000 0.444 122 V N -0.097 119.703 119.914 -0.191 0.000 2.287 122 V HA -0.309 3.812 4.120 0.001 0.000 0.248 122 V C 3.079 178.995 176.094 -0.297 0.000 1.053 122 V CA 2.151 64.260 62.300 -0.319 0.000 1.027 122 V CB -1.359 30.055 31.823 -0.681 0.000 0.646 122 V HN 0.659 nan 8.190 nan 0.000 0.447 123 A N -0.127 122.534 122.820 -0.265 0.000 1.892 123 A HA -0.200 4.121 4.320 0.001 0.000 0.218 123 A C 2.429 179.887 177.584 -0.211 0.000 1.188 123 A CA 2.492 54.385 52.037 -0.240 0.000 0.631 123 A CB -0.891 18.002 19.000 -0.178 0.000 0.822 123 A HN 0.607 nan 8.150 nan 0.000 0.447 124 A N -0.240 122.485 122.820 -0.159 0.000 1.835 124 A HA -0.074 4.247 4.320 0.001 0.000 0.215 124 A C 2.185 179.688 177.584 -0.136 0.000 1.199 124 A CA 1.562 53.522 52.037 -0.128 0.000 0.615 124 A CB -0.861 18.083 19.000 -0.094 0.000 0.838 124 A HN 0.477 nan 8.150 nan 0.000 0.444 125 L N -0.585 120.572 121.223 -0.109 0.000 2.010 125 L HA -0.261 4.080 4.340 0.001 0.000 0.219 125 L C 2.558 179.329 176.870 -0.166 0.000 1.077 125 L CA 1.737 56.526 54.840 -0.084 0.000 0.773 125 L CB -0.747 41.319 42.059 0.012 0.000 0.892 125 L HN 0.273 nan 8.230 nan 0.000 0.436 126 V N -0.234 119.510 119.914 -0.284 0.000 2.392 126 V HA -0.320 3.801 4.120 0.001 0.000 0.249 126 V C 2.652 178.457 176.094 -0.482 0.000 1.059 126 V CA 1.815 63.739 62.300 -0.626 0.000 1.051 126 V CB -0.695 30.537 31.823 -0.986 0.000 0.658 126 V HN 0.526 nan 8.190 nan 0.000 0.455 127 A N -0.916 121.714 122.820 -0.318 0.000 1.930 127 A HA -0.239 4.082 4.320 0.001 0.000 0.217 127 A C 2.243 179.723 177.584 -0.172 0.000 1.175 127 A CA 1.877 53.776 52.037 -0.229 0.000 0.627 127 A CB -0.400 18.502 19.000 -0.163 0.000 0.815 127 A HN 0.622 nan 8.150 nan 0.000 0.443 128 E N -0.160 119.953 120.200 -0.144 0.000 2.001 128 E HA -0.115 4.236 4.350 0.001 0.000 0.195 128 E C 2.232 178.777 176.600 -0.092 0.000 1.002 128 E CA 0.984 57.326 56.400 -0.096 0.000 0.819 128 E CB -0.295 29.359 29.700 -0.077 0.000 0.769 128 E HN 0.473 nan 8.360 nan 0.000 0.454 129 A N 0.690 123.452 122.820 -0.096 0.000 2.042 129 A HA -0.217 4.104 4.320 0.001 0.000 0.222 129 A C 2.168 179.707 177.584 -0.074 0.000 1.167 129 A CA 2.230 54.236 52.037 -0.052 0.000 0.649 129 A CB -0.636 18.361 19.000 -0.005 0.000 0.809 129 A HN 0.406 nan 8.150 nan 0.000 0.457 130 S N -2.066 113.522 115.700 -0.187 0.000 2.556 130 S HA 0.268 4.738 4.470 0.001 0.000 0.216 130 S C 0.591 175.129 174.600 -0.104 0.000 0.970 130 S CA 0.708 58.709 58.200 -0.331 0.000 0.912 130 S CB -0.383 62.347 63.200 -0.782 0.000 0.790 130 S HN 0.877 nan 8.310 nan 0.000 0.504 131 S N 0.780 116.444 115.700 -0.059 0.000 3.682 131 S HA -0.136 4.334 4.470 0.001 0.000 0.354 131 S C 0.020 174.619 174.600 -0.002 0.000 1.034 131 S CA 0.575 58.770 58.200 -0.008 0.000 1.084 131 S CB -2.290 60.934 63.200 0.039 0.000 0.903 131 S HN 0.683 nan 8.310 nan 0.000 0.470 132 S N 0.585 116.259 115.700 -0.042 0.000 2.475 132 S HA 0.293 4.764 4.470 0.001 0.000 0.281 132 S C 1.238 175.822 174.600 -0.026 0.000 1.198 132 S CA -0.899 57.285 58.200 -0.026 0.000 1.063 132 S CB 1.431 64.592 63.200 -0.064 0.000 0.972 132 S HN 0.431 nan 8.310 nan 0.000 0.486 133 K N 1.270 121.666 120.400 -0.007 0.000 2.305 133 K HA 0.053 4.374 4.320 0.001 0.000 0.199 133 K C 0.090 176.679 176.600 -0.018 0.000 1.047 133 K CA 0.717 56.998 56.287 -0.010 0.000 0.976 133 K CB 0.228 32.729 32.500 0.002 0.000 0.765 133 K HN 0.464 nan 8.250 nan 0.000 0.474 134 T N 1.392 115.935 114.554 -0.018 0.000 2.824 134 T HA 0.374 4.725 4.350 0.001 0.000 0.282 134 T C -1.268 173.408 174.700 -0.040 0.000 0.993 134 T CA -0.721 61.363 62.100 -0.026 0.000 0.967 134 T CB 1.871 70.730 68.868 -0.015 0.000 0.960 134 T HN -0.103 nan 8.240 nan 0.000 0.441 135 L N 4.483 125.674 121.223 -0.053 0.000 2.353 135 L HA 0.579 4.919 4.340 0.001 0.000 0.270 135 L C -0.922 175.910 176.870 -0.064 0.000 1.003 135 L CA -0.667 54.134 54.840 -0.066 0.000 0.862 135 L CB 0.796 42.807 42.059 -0.080 0.000 1.221 135 L HN 0.450 nan 8.230 nan 0.000 0.430 136 V N 5.911 125.791 119.914 -0.057 0.000 2.427 136 V HA 0.250 4.370 4.120 0.001 0.000 0.268 136 V C 0.177 176.232 176.094 -0.065 0.000 1.046 136 V CA -0.380 61.886 62.300 -0.057 0.000 0.970 136 V CB 1.216 33.013 31.823 -0.045 0.000 1.001 136 V HN 0.498 nan 8.190 nan 0.000 0.476 137 V N 5.577 125.449 119.914 -0.069 0.000 2.259 137 V HA 0.469 4.590 4.120 0.001 0.000 0.267 137 V C 0.690 176.746 176.094 -0.062 0.000 1.051 137 V CA -0.500 61.760 62.300 -0.068 0.000 0.830 137 V CB 1.090 32.869 31.823 -0.073 0.000 1.080 137 V HN 0.930 nan 8.190 nan 0.000 0.467 138 A N 3.711 126.503 122.820 -0.047 0.000 2.376 138 A HA 0.626 4.946 4.320 0.001 0.000 0.298 138 A C 0.421 178.037 177.584 0.054 0.000 1.271 138 A CA 0.160 52.187 52.037 -0.016 0.000 0.926 138 A CB 0.605 19.599 19.000 -0.011 0.000 1.141 138 A HN 0.680 nan 8.150 nan 0.000 0.539 139 T N 0.529 115.046 114.554 -0.062 0.000 2.708 139 T HA 0.281 4.631 4.350 0.001 0.000 0.256 139 T C 1.263 175.637 174.700 -0.542 0.000 0.946 139 T CA 0.132 62.169 62.100 -0.105 0.000 1.039 139 T CB 0.566 69.372 68.868 -0.102 0.000 1.557 139 T HN 0.743 nan 8.240 nan 0.000 0.576 140 N N -0.285 118.152 118.700 -0.437 0.000 2.336 140 N HA 0.187 4.928 4.740 0.001 0.000 0.189 140 N C 0.014 175.339 175.510 -0.308 0.000 1.113 140 N CA -0.266 52.465 53.050 -0.532 0.000 0.858 140 N CB 0.374 38.728 38.487 -0.221 0.000 0.970 140 N HN 0.131 nan 8.380 nan 0.000 0.471 141 V N 1.190 120.947 119.914 -0.262 0.000 2.834 141 V HA 0.100 4.221 4.120 0.001 0.000 0.313 141 V C 0.301 176.253 176.094 -0.237 0.000 1.060 141 V CA -0.523 61.640 62.300 -0.229 0.000 0.989 141 V CB 1.778 33.397 31.823 -0.340 0.000 1.041 141 V HN -0.000 nan 8.190 nan 0.000 0.459 142 D N 1.512 121.814 120.400 -0.164 0.000 2.348 142 D HA 0.261 4.902 4.640 0.001 0.000 0.216 142 D C 0.769 176.972 176.300 -0.162 0.000 0.970 142 D CA 1.483 55.422 54.000 -0.102 0.000 0.889 142 D CB 0.454 41.274 40.800 0.033 0.000 0.912 142 D HN 0.790 nan 8.370 nan 0.000 0.524 143 G N -1.514 107.080 108.800 -0.344 0.000 2.485 143 G HA2 0.237 4.198 3.960 0.001 0.000 0.182 143 G HA3 0.237 4.198 3.960 0.001 0.000 0.182 143 G C -1.615 173.000 174.900 -0.476 0.000 1.172 143 G CA -0.508 44.408 45.100 -0.308 0.000 0.996 143 G HN -0.089 nan 8.290 nan 0.000 0.496 144 V N 1.752 121.481 119.914 -0.308 0.000 2.333 144 V HA 0.557 4.677 4.120 0.001 0.000 0.274 144 V C -1.124 174.925 176.094 -0.075 0.000 1.028 144 V CA -0.673 61.486 62.300 -0.235 0.000 0.851 144 V CB 0.334 32.094 31.823 -0.104 0.000 1.000 144 V HN 0.450 nan 8.190 nan 0.000 0.456 145 Y N 2.874 123.159 120.300 -0.024 0.000 2.361 145 Y HA 0.312 4.863 4.550 0.001 0.000 0.332 145 Y C 1.631 177.522 175.900 -0.015 0.000 1.101 145 Y CA -1.988 56.101 58.100 -0.018 0.000 1.137 145 Y CB 1.067 39.516 38.460 -0.019 0.000 1.207 145 Y HN 0.782 nan 8.280 nan 0.000 0.463 146 E N 0.698 120.992 120.200 0.157 0.000 2.396 146 E HA -0.165 4.185 4.350 0.001 0.000 0.200 146 E C 0.001 176.640 176.600 0.066 0.000 1.023 146 E CA 1.311 57.758 56.400 0.079 0.000 0.857 146 E CB 0.098 29.829 29.700 0.051 0.000 0.775 146 E HN 0.640 nan 8.360 nan 0.000 0.525 147 K N 0.407 120.862 120.400 0.093 0.000 2.769 147 K HA 0.053 4.374 4.320 0.001 0.000 0.155 147 K C -1.287 175.366 176.600 0.089 0.000 1.162 147 K CA -0.091 56.235 56.287 0.066 0.000 1.149 147 K CB 0.535 33.057 32.500 0.036 0.000 0.871 147 K HN 0.005 nan 8.250 nan 0.000 0.440 148 D N -0.326 120.178 120.400 0.173 0.000 10.890 148 D HA -0.143 4.497 4.640 0.001 0.000 0.359 148 D C -2.106 174.287 176.300 0.155 0.000 3.118 148 D CA 0.247 54.385 54.000 0.230 0.000 2.613 148 D CB -0.264 40.604 40.800 0.114 0.000 1.178 148 D HN -0.036 nan 8.370 nan 0.000 0.941 149 P HA -0.214 nan 4.420 nan 0.000 0.219 149 P C 0.763 178.054 177.300 -0.016 0.000 1.151 149 P CA 1.646 64.752 63.100 0.010 0.000 0.850 149 P CB 0.150 31.880 31.700 0.050 0.000 0.784 158 I N 5.132 125.797 120.570 0.158 0.000 2.880 158 I HA 0.041 4.211 4.170 0.001 0.000 0.296 158 I C -1.317 174.840 176.117 0.067 0.000 1.220 158 I CA -0.932 60.421 61.300 0.088 0.000 1.435 158 I CB 0.123 38.163 38.000 0.065 0.000 1.339 158 I HN 0.486 nan 8.210 nan 0.000 0.583 159 P HA 0.035 nan 4.420 nan 0.000 0.211 159 P C 0.337 177.684 177.300 0.079 0.000 1.150 159 P CA 0.994 64.151 63.100 0.095 0.000 0.896 159 P CB 0.607 32.389 31.700 0.136 0.000 0.764 160 H N -0.898 118.174 119.070 0.003 0.000 2.858 160 H HA 0.769 5.326 4.556 0.001 0.000 0.318 160 H C 0.156 175.482 175.328 -0.002 0.000 1.419 160 H CA -0.487 55.560 56.048 -0.002 0.000 1.373 160 H CB 1.323 31.084 29.762 -0.002 0.000 1.915 160 H HN 0.024 nan 8.280 nan 0.000 0.704 161 L N -3.070 118.223 121.223 0.118 0.000 3.185 161 L HA 0.408 4.748 4.340 0.001 0.000 0.277 161 L C -1.178 175.715 176.870 0.038 0.000 0.948 161 L CA -1.039 53.836 54.840 0.059 0.000 1.048 161 L CB 1.100 43.173 42.059 0.022 0.000 1.576 161 L HN 0.762 nan 8.230 nan 0.000 0.387 162 T N -3.767 110.800 114.554 0.022 0.000 2.919 162 T HA 0.513 4.863 4.350 0.001 0.000 0.282 162 T C 1.056 175.754 174.700 -0.003 0.000 1.020 162 T CA 0.153 62.260 62.100 0.012 0.000 0.994 162 T CB 1.462 70.338 68.868 0.012 0.000 1.180 162 T HN 1.051 nan 8.240 nan 0.000 0.566 163 T N -1.381 113.169 114.554 -0.007 0.000 2.857 163 T HA -0.098 4.253 4.350 0.001 0.000 0.266 163 T C 1.774 176.466 174.700 -0.012 0.000 1.048 163 T CA 0.954 63.045 62.100 -0.015 0.000 1.139 163 T CB -0.611 68.247 68.868 -0.016 0.000 0.874 163 T HN 0.652 nan 8.240 nan 0.000 0.455 164 Q N 0.627 120.423 119.800 -0.007 0.000 2.297 164 Q HA -0.033 4.307 4.340 0.001 0.000 0.204 164 Q C 1.908 177.906 176.000 -0.004 0.000 0.962 164 Q CA 0.899 56.698 55.803 -0.006 0.000 0.879 164 Q CB -0.062 28.674 28.738 -0.004 0.000 0.947 164 Q HN 0.573 nan 8.270 nan 0.000 0.462 165 D N 0.946 121.345 120.400 -0.002 0.000 2.078 165 D HA -0.152 4.489 4.640 0.001 0.000 0.193 165 D C 1.841 178.139 176.300 -0.003 0.000 0.990 165 D CA 0.928 54.929 54.000 0.001 0.000 0.827 165 D CB -0.028 40.776 40.800 0.006 0.000 0.975 165 D HN 0.132 nan 8.370 nan 0.000 0.451 166 L N 1.603 122.821 121.223 -0.009 0.000 2.187 166 L HA -0.125 4.215 4.340 0.001 0.000 0.213 166 L C 2.241 179.103 176.870 -0.013 0.000 1.100 166 L CA 1.354 56.185 54.840 -0.014 0.000 0.765 166 L CB -0.430 41.614 42.059 -0.025 0.000 0.904 166 L HN -0.071 nan 8.230 nan 0.000 0.437 167 R N -0.397 120.096 120.500 -0.012 0.000 2.082 167 R HA -0.197 4.144 4.340 0.001 0.000 0.234 167 R C 2.257 178.552 176.300 -0.008 0.000 1.136 167 R CA 2.133 58.227 56.100 -0.011 0.000 0.935 167 R CB -0.179 30.115 30.300 -0.010 0.000 0.842 167 R HN 0.420 nan 8.270 nan 0.000 0.430 168 K N 0.162 120.559 120.400 -0.005 0.000 1.965 168 K HA -0.129 4.192 4.320 0.001 0.000 0.214 168 K C 1.316 177.915 176.600 -0.000 0.000 1.046 168 K CA 0.778 57.064 56.287 -0.002 0.000 0.944 168 K CB -0.572 31.928 32.500 0.000 0.000 0.726 168 K HN -0.045 nan 8.250 nan 0.000 0.441 184 L N 3.971 125.167 121.223 -0.045 0.000 2.314 184 L HA 0.240 4.581 4.340 0.001 0.000 0.275 184 L C -0.414 176.432 176.870 -0.040 0.000 1.068 184 L CA -0.723 54.089 54.840 -0.047 0.000 0.894 184 L CB 0.478 42.507 42.059 -0.049 0.000 1.275 184 L HN 0.376 nan 8.230 nan 0.000 0.432 185 D N 3.847 124.224 120.400 -0.039 0.000 2.335 185 D HA -0.012 4.628 4.640 0.001 0.000 0.236 185 D C -1.734 174.547 176.300 -0.032 0.000 1.297 185 D CA -0.998 52.982 54.000 -0.033 0.000 0.906 185 D CB 0.474 41.253 40.800 -0.034 0.000 1.164 185 D HN 0.175 nan 8.370 nan 0.000 0.469 186 P HA -0.229 nan 4.420 nan 0.000 0.214 186 P C 2.002 179.286 177.300 -0.028 0.000 1.169 186 P CA 0.968 64.053 63.100 -0.025 0.000 0.908 186 P CB -0.069 31.619 31.700 -0.021 0.000 0.791 187 L N 0.126 121.332 121.223 -0.029 0.000 2.013 187 L HA -0.174 4.166 4.340 0.001 0.000 0.212 187 L C 2.591 179.439 176.870 -0.037 0.000 1.073 187 L CA 2.467 57.289 54.840 -0.030 0.000 0.753 187 L CB -1.663 40.379 42.059 -0.028 0.000 0.890 187 L HN -0.030 nan 8.230 nan 0.000 0.432 188 A N -0.291 122.503 122.820 -0.044 0.000 1.908 188 A HA -0.215 4.105 4.320 0.001 0.000 0.218 188 A C 2.261 179.817 177.584 -0.048 0.000 1.181 188 A CA 2.279 54.284 52.037 -0.053 0.000 0.627 188 A CB -0.945 18.019 19.000 -0.060 0.000 0.818 188 A HN 0.569 nan 8.150 nan 0.000 0.445 189 I N -0.635 119.911 120.570 -0.040 0.000 2.202 189 I HA -0.258 3.912 4.170 0.001 0.000 0.242 189 I C 2.523 178.620 176.117 -0.032 0.000 1.091 189 I CA 1.825 63.103 61.300 -0.036 0.000 1.368 189 I CB -0.362 37.620 38.000 -0.030 0.000 1.058 189 I HN 0.394 nan 8.210 nan 0.000 0.410 190 K N 1.347 121.730 120.400 -0.030 0.000 2.074 190 K HA -0.218 4.103 4.320 0.001 0.000 0.209 190 K C 2.132 178.715 176.600 -0.029 0.000 1.048 190 K CA 1.626 57.897 56.287 -0.026 0.000 0.926 190 K CB 0.058 32.543 32.500 -0.024 0.000 0.713 190 K HN 0.165 nan 8.250 nan 0.000 0.444 191 I N 1.412 121.961 120.570 -0.035 0.000 2.163 191 I HA -0.206 3.965 4.170 0.001 0.000 0.240 191 I C 2.544 178.636 176.117 -0.042 0.000 1.081 191 I CA 1.178 62.454 61.300 -0.040 0.000 1.353 191 I CB -1.358 36.613 38.000 -0.049 0.000 1.054 191 I HN 0.173 nan 8.210 nan 0.000 0.407 192 V N -1.053 118.833 119.914 -0.045 0.000 2.568 192 V HA -0.208 3.912 4.120 0.001 0.000 0.253 192 V C 2.099 178.173 176.094 -0.034 0.000 1.072 192 V CA 1.530 63.803 62.300 -0.044 0.000 1.084 192 V CB -0.978 30.817 31.823 -0.048 0.000 0.676 192 V HN 0.393 nan 8.190 nan 0.000 0.469 193 E N 1.332 121.514 120.200 -0.030 0.000 2.014 193 E HA -0.138 4.212 4.350 0.001 0.000 0.190 193 E C 2.441 179.029 176.600 -0.021 0.000 0.980 193 E CA 1.171 57.557 56.400 -0.023 0.000 0.807 193 E CB -0.288 29.399 29.700 -0.020 0.000 0.770 193 E HN 0.747 nan 8.360 nan 0.000 0.451 194 R N 0.468 120.955 120.500 -0.021 0.000 2.170 194 R HA -0.058 4.282 4.340 0.001 0.000 0.242 194 R C 1.500 177.789 176.300 -0.020 0.000 1.145 194 R CA 1.761 57.849 56.100 -0.019 0.000 0.984 194 R CB -0.176 30.112 30.300 -0.020 0.000 0.869 194 R HN -0.083 nan 8.270 nan 0.000 0.455 195 S N -0.012 115.674 115.700 -0.024 0.000 2.554 195 S HA 0.200 4.671 4.470 0.001 0.000 0.226 195 S C -0.650 173.936 174.600 -0.022 0.000 0.980 195 S CA -0.464 57.721 58.200 -0.024 0.000 0.939 195 S CB 0.403 63.584 63.200 -0.032 0.000 0.832 195 S HN 0.319 nan 8.310 nan 0.000 0.486 196 K N 1.508 121.895 120.400 -0.021 0.000 4.007 196 K HA -0.171 4.149 4.320 0.001 0.000 0.279 196 K C -0.962 175.625 176.600 -0.021 0.000 0.919 196 K CA 0.480 56.756 56.287 -0.018 0.000 0.800 196 K CB -1.592 30.901 32.500 -0.011 0.000 1.572 196 K HN 0.436 nan 8.250 nan 0.000 0.443 197 I N 1.657 122.210 120.570 -0.029 0.000 2.354 197 I HA 0.210 4.381 4.170 0.001 0.000 0.292 197 I C 0.758 176.853 176.117 -0.036 0.000 0.989 197 I CA -0.855 60.424 61.300 -0.035 0.000 1.188 197 I CB 1.405 39.376 38.000 -0.049 0.000 1.342 197 I HN 0.241 nan 8.210 nan 0.000 0.457 198 R N 6.078 126.558 120.500 -0.033 0.000 2.265 198 R HA 0.542 4.883 4.340 0.001 0.000 0.314 198 R C -1.444 174.825 176.300 -0.051 0.000 1.053 198 R CA -0.480 55.597 56.100 -0.038 0.000 0.931 198 R CB 1.057 31.339 30.300 -0.029 0.000 1.024 198 R HN 0.377 nan 8.270 nan 0.000 0.457 199 V N 5.691 125.568 119.914 -0.062 0.000 2.407 199 V HA 0.263 4.384 4.120 0.001 0.000 0.278 199 V C -0.145 175.899 176.094 -0.084 0.000 1.037 199 V CA -0.727 61.530 62.300 -0.071 0.000 0.900 199 V CB 1.146 32.926 31.823 -0.071 0.000 0.983 199 V HN 0.656 nan 8.190 nan 0.000 0.459 200 I N 5.733 126.255 120.570 -0.080 0.000 2.359 200 I HA 0.299 4.470 4.170 0.001 0.000 0.284 200 I C 0.021 176.085 176.117 -0.088 0.000 1.018 200 I CA -0.060 61.187 61.300 -0.088 0.000 1.173 200 I CB 1.588 39.546 38.000 -0.071 0.000 1.326 200 I HN 0.288 nan 8.210 nan 0.000 0.462 201 V N 8.052 127.905 119.914 -0.102 0.000 2.461 201 V HA 0.555 4.675 4.120 0.001 0.000 0.275 201 V C 0.335 176.362 176.094 -0.112 0.000 1.047 201 V CA -0.262 61.972 62.300 -0.110 0.000 0.955 201 V CB 0.855 32.600 31.823 -0.130 0.000 0.988 201 V HN 0.821 nan 8.190 nan 0.000 0.471 202 M N 3.145 122.681 119.600 -0.106 0.000 2.779 202 M HA 0.635 5.115 4.480 0.001 0.000 0.277 202 M C -0.820 175.404 176.300 -0.127 0.000 1.284 202 M CA -0.756 54.483 55.300 -0.100 0.000 0.801 202 M CB 1.913 34.474 32.600 -0.066 0.000 1.712 202 M HN 0.303 nan 8.290 nan 0.000 0.453 203 N N 0.784 119.409 118.700 -0.125 0.000 2.422 203 N HA 0.201 4.942 4.740 0.001 0.000 0.266 203 N C -0.125 175.324 175.510 -0.102 0.000 1.007 203 N CA -0.263 52.668 53.050 -0.199 0.000 0.941 203 N CB 0.889 39.278 38.487 -0.164 0.000 1.115 203 N HN 0.856 nan 8.380 nan 0.000 0.492 204 Y N 2.989 123.279 120.300 -0.017 0.000 2.569 204 Y HA 0.046 4.596 4.550 0.001 0.000 0.293 204 Y C 1.667 177.607 175.900 0.067 0.000 1.144 204 Y CA 0.489 58.580 58.100 -0.015 0.000 1.321 204 Y CB -0.418 38.023 38.460 -0.031 0.000 0.982 204 Y HN 0.400 nan 8.280 nan 0.000 0.558 205 R N 1.011 121.669 120.500 0.264 0.000 2.285 205 R HA 0.030 4.371 4.340 0.001 0.000 0.213 205 R C 1.148 177.523 176.300 0.125 0.000 1.068 205 R CA 0.949 57.181 56.100 0.220 0.000 1.004 205 R CB -0.106 30.251 30.300 0.095 0.000 0.873 205 R HN 0.403 nan 8.270 nan 0.000 0.467 206 K N -0.343 120.107 120.400 0.083 0.000 2.399 206 K HA 0.181 4.502 4.320 0.001 0.000 0.204 206 K C 0.967 177.595 176.600 0.047 0.000 1.023 206 K CA -0.140 56.177 56.287 0.049 0.000 1.127 206 K CB 0.495 33.005 32.500 0.017 0.000 0.856 206 K HN 0.074 nan 8.250 nan 0.000 0.514 207 L N 1.708 122.972 121.223 0.068 0.000 2.043 207 L HA -0.309 4.031 4.340 0.001 0.000 0.212 207 L C 1.822 178.714 176.870 0.035 0.000 1.075 207 L CA 1.857 56.719 54.840 0.038 0.000 0.752 207 L CB -0.879 41.196 42.059 0.026 0.000 0.891 207 L HN 0.415 nan 8.230 nan 0.000 0.432 208 N N 0.492 119.222 118.700 0.050 0.000 2.322 208 N HA -0.254 4.486 4.740 0.001 0.000 0.189 208 N C 1.053 176.582 175.510 0.031 0.000 1.012 208 N CA 1.368 54.443 53.050 0.043 0.000 0.880 208 N CB -0.282 38.233 38.487 0.047 0.000 0.967 208 N HN 0.317 nan 8.380 nan 0.000 0.439 209 R N -0.700 119.817 120.500 0.027 0.000 2.834 209 R HA 0.247 4.587 4.340 0.001 0.000 0.362 209 R C 0.343 176.651 176.300 0.015 0.000 1.147 209 R CA -0.308 55.804 56.100 0.020 0.000 1.125 209 R CB 0.083 30.395 30.300 0.019 0.000 1.361 209 R HN 0.177 nan 8.270 nan 0.000 0.598 210 I N 0.843 121.421 120.570 0.014 0.000 2.394 210 I HA -0.237 3.933 4.170 0.001 0.000 0.251 210 I C 1.654 177.776 176.117 0.008 0.000 1.136 210 I CA 1.487 62.791 61.300 0.006 0.000 1.425 210 I CB 0.151 38.154 38.000 0.005 0.000 1.079 210 I HN 0.190 nan 8.210 nan 0.000 0.425 211 I N 0.994 121.572 120.570 0.013 0.000 2.091 211 I HA -0.316 3.854 4.170 0.001 0.000 0.239 211 I C 2.142 178.266 176.117 0.012 0.000 1.061 211 I CA 1.711 63.019 61.300 0.014 0.000 1.317 211 I CB -1.924 36.086 38.000 0.016 0.000 1.031 211 I HN 0.310 nan 8.210 nan 0.000 0.401 212 D N 0.915 121.322 120.400 0.012 0.000 2.144 212 D HA -0.142 4.499 4.640 0.001 0.000 0.199 212 D C 2.322 178.627 176.300 0.008 0.000 0.984 212 D CA 0.982 54.989 54.000 0.011 0.000 0.834 212 D CB 0.019 40.826 40.800 0.012 0.000 0.955 212 D HN 0.274 nan 8.370 nan 0.000 0.465 213 I N 1.078 121.650 120.570 0.003 0.000 2.264 213 I HA -0.209 3.961 4.170 0.001 0.000 0.248 213 I C 2.501 178.614 176.117 -0.007 0.000 1.111 213 I CA 0.793 62.090 61.300 -0.005 0.000 1.382 213 I CB -0.880 37.112 38.000 -0.012 0.000 1.060 213 I HN 0.057 nan 8.210 nan 0.000 0.418 214 L N 0.219 121.441 121.223 -0.002 0.000 2.376 214 L HA -0.144 4.196 4.340 0.001 0.000 0.219 214 L C 2.220 179.094 176.870 0.007 0.000 1.133 214 L CA 1.008 55.848 54.840 -0.000 0.000 0.816 214 L CB -0.345 41.717 42.059 0.005 0.000 0.933 214 L HN 0.247 nan 8.230 nan 0.000 0.449 215 K N -0.600 119.806 120.400 0.010 0.000 2.323 215 K HA 0.200 4.520 4.320 0.001 0.000 0.197 215 K C 1.327 177.940 176.600 0.021 0.000 1.043 215 K CA 0.647 56.944 56.287 0.016 0.000 0.997 215 K CB 0.511 33.020 32.500 0.016 0.000 0.807 215 K HN 0.283 nan 8.250 nan 0.000 0.497 216 G N 1.916 110.726 108.800 0.018 0.000 2.179 216 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 216 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 216 G C -0.150 174.766 174.900 0.027 0.000 0.990 216 G CA -0.231 44.886 45.100 0.028 0.000 0.646 216 G HN 0.354 nan 8.290 nan 0.000 0.517 217 E N 0.732 120.944 120.200 0.020 0.000 2.452 217 E HA 0.477 4.827 4.350 0.001 0.000 0.293 217 E C 0.315 176.923 176.600 0.015 0.000 1.535 217 E CA 0.239 56.650 56.400 0.018 0.000 1.816 217 E CB 0.354 30.063 29.700 0.016 0.000 1.494 217 E HN 0.445 nan 8.360 nan 0.000 0.464 218 E N -0.853 119.356 120.200 0.014 0.000 2.421 218 E HA 0.091 4.442 4.350 0.001 0.000 0.276 218 E C -1.529 175.075 176.600 0.008 0.000 1.154 218 E CA -0.581 55.825 56.400 0.010 0.000 0.883 218 E CB 1.021 30.724 29.700 0.007 0.000 1.429 218 E HN -0.041 nan 8.360 nan 0.000 0.436 219 V N 2.500 122.417 119.914 0.005 0.000 2.450 219 V HA 0.525 4.645 4.120 0.001 0.000 0.281 219 V C -0.101 175.983 176.094 -0.016 0.000 1.019 219 V CA 1.095 63.396 62.300 0.002 0.000 1.062 219 V CB -0.466 31.360 31.823 0.005 0.000 0.979 219 V HN 0.703 nan 8.190 nan 0.000 0.477 220 S N 3.107 118.794 115.700 -0.022 0.000 2.680 220 S HA 0.365 4.836 4.470 0.001 0.000 0.284 220 S C -0.965 173.594 174.600 -0.068 0.000 1.055 220 S CA -0.912 57.256 58.200 -0.053 0.000 0.849 220 S CB 1.298 64.465 63.200 -0.055 0.000 1.068 220 S HN 0.481 nan 8.310 nan 0.000 0.453 221 S N 1.499 117.139 115.700 -0.099 0.000 2.448 221 S HA 0.505 4.976 4.470 0.001 0.000 0.320 221 S C -0.244 174.255 174.600 -0.169 0.000 1.071 221 S CA -0.663 57.464 58.200 -0.121 0.000 1.113 221 S CB 0.043 63.176 63.200 -0.111 0.000 0.972 221 S HN 0.606 nan 8.310 nan 0.000 0.465 222 I N 4.244 124.646 120.570 -0.281 0.000 2.282 222 I HA 0.222 4.393 4.170 0.001 0.000 0.290 222 I C -0.640 175.297 176.117 -0.300 0.000 1.090 222 I CA -0.621 60.491 61.300 -0.313 0.000 1.231 222 I CB 0.194 37.947 38.000 -0.412 0.000 1.434 222 I HN 0.446 nan 8.210 nan 0.000 0.487 223 I N 6.182 126.654 120.570 -0.163 0.000 2.598 223 I HA 0.007 4.178 4.170 0.001 0.000 0.284 223 I C 0.763 176.837 176.117 -0.072 0.000 1.140 223 I CA 0.451 61.691 61.300 -0.101 0.000 1.420 223 I CB -0.035 37.921 38.000 -0.073 0.000 1.387 223 I HN 0.403 nan 8.210 nan 0.000 0.553 224 E N 8.443 128.625 120.200 -0.030 0.000 2.231 224 E HA 0.379 4.729 4.350 0.001 0.000 0.277 224 E C -2.330 174.271 176.600 0.000 0.000 0.999 224 E CA -2.163 54.239 56.400 0.004 0.000 0.827 224 E CB 1.101 30.838 29.700 0.062 0.000 1.101 224 E HN 0.271 nan 8.360 nan 0.000 0.393 225 P HA 0.122 nan 4.420 nan 0.000 0.287 225 P C -0.380 176.921 177.300 0.001 0.000 1.281 225 P CA -0.227 62.869 63.100 -0.006 0.000 0.781 225 P CB 0.932 32.625 31.700 -0.011 0.000 0.903 226 V N 0.000 119.913 119.914 -0.001 0.000 2.409 226 V HA 0.000 4.121 4.120 0.001 0.000 0.244 226 V CA 0.000 62.301 62.300 0.001 0.000 1.235 226 V CB 0.000 31.826 31.823 0.005 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556