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 3bau_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRIDPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.029 58.000 0.047 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.213 121.942 118.700 0.047 0.000 2.430 2 N HA 0.456 5.196 4.740 -0.001 0.000 0.265 2 N C -0.527 174.918 175.510 -0.108 0.000 1.100 2 N CA 0.184 53.225 53.050 -0.014 0.000 0.961 2 N CB 1.541 40.047 38.487 0.032 0.000 1.075 2 N HN 0.309 nan 8.380 nan 0.000 0.478 3 L N 3.502 124.624 121.223 -0.169 0.000 2.334 3 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 3 L C -1.929 174.879 176.870 -0.104 0.000 1.020 3 L CA -1.867 52.857 54.840 -0.192 0.000 0.812 3 L CB 1.569 43.454 42.059 -0.291 0.000 1.264 3 L HN 0.270 nan 8.230 nan 0.000 0.439 4 P HA 0.349 nan 4.420 nan 0.000 0.278 4 P C -2.625 174.627 177.300 -0.080 0.000 1.258 4 P CA -1.149 61.912 63.100 -0.064 0.000 0.811 4 P CB 0.208 31.880 31.700 -0.048 0.000 1.063 5 P HA 0.349 nan 4.420 nan 0.000 0.317 5 P C 0.045 177.281 177.300 -0.107 0.000 1.307 5 P CA 0.099 63.151 63.100 -0.079 0.000 0.749 5 P CB -0.001 31.666 31.700 -0.054 0.000 1.377 6 G N 0.124 108.860 108.800 -0.107 0.000 2.785 6 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.685 6 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.685 6 G C -0.542 174.212 174.900 -0.244 0.000 1.480 6 G CA -0.042 44.979 45.100 -0.131 0.000 0.915 6 G HN 1.066 nan 8.290 nan 0.000 0.576 7 N N -1.690 116.847 118.700 -0.271 0.000 3.294 7 N HA 0.697 5.437 4.740 -0.001 0.000 0.355 7 N C 0.001 175.225 175.510 -0.475 0.000 1.497 7 N CA -0.814 51.952 53.050 -0.474 0.000 0.707 7 N CB 0.455 38.801 38.487 -0.235 0.000 1.732 7 N HN 0.485 nan 8.380 nan 0.000 0.640 8 Y N -1.149 119.167 120.300 0.028 0.000 2.636 8 Y HA 0.476 5.026 4.550 -0.001 0.000 0.260 8 Y C 1.268 177.182 175.900 0.023 0.000 1.177 8 Y CA -0.625 57.493 58.100 0.031 0.000 1.209 8 Y CB 0.061 38.546 38.460 0.040 0.000 1.166 8 Y HN 0.436 nan 8.280 nan 0.000 0.531 9 K N 0.814 121.266 120.400 0.086 0.000 2.147 9 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 9 K C 0.415 177.048 176.600 0.055 0.000 1.049 9 K CA 1.287 57.612 56.287 0.063 0.000 0.936 9 K CB 0.200 32.715 32.500 0.024 0.000 0.722 9 K HN 0.214 nan 8.250 nan 0.000 0.446 10 K N -0.114 120.317 120.400 0.050 0.000 2.433 10 K HA 0.325 4.645 4.320 -0.001 0.000 0.252 10 K C -2.731 173.895 176.600 0.043 0.000 1.015 10 K CA -2.131 54.177 56.287 0.036 0.000 0.860 10 K CB 1.873 34.382 32.500 0.016 0.000 1.359 10 K HN -0.171 nan 8.250 nan 0.000 0.452 11 P HA 0.081 nan 4.420 nan 0.000 0.272 11 P C -0.641 176.669 177.300 0.016 0.000 1.230 11 P CA -0.324 62.785 63.100 0.014 0.000 0.788 11 P CB 0.823 32.517 31.700 -0.010 0.000 0.949 12 V N -0.867 119.059 119.914 0.019 0.000 3.160 12 V HA 0.598 4.718 4.120 -0.001 0.000 0.310 12 V C -0.708 175.401 176.094 0.026 0.000 1.181 12 V CA -1.222 61.096 62.300 0.031 0.000 1.047 12 V CB 1.775 33.638 31.823 0.066 0.000 1.068 12 V HN 0.275 nan 8.190 nan 0.000 0.441 13 L N 1.783 123.042 121.223 0.060 0.000 2.309 13 L HA 0.567 4.906 4.340 -0.001 0.000 0.282 13 L C -0.637 176.373 176.870 0.234 0.000 1.036 13 L CA -0.574 54.331 54.840 0.108 0.000 0.806 13 L CB 1.707 43.804 42.059 0.064 0.000 1.220 13 L HN 0.505 nan 8.230 nan 0.000 0.429 14 L N 3.638 125.013 121.223 0.255 0.000 2.272 14 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 14 L C -0.882 176.318 176.870 0.550 0.000 1.045 14 L CA -0.483 54.532 54.840 0.290 0.000 0.842 14 L CB 0.611 42.638 42.059 -0.053 0.000 1.224 14 L HN 0.476 nan 8.230 nan 0.000 0.430 15 Y N 3.602 124.164 120.300 0.437 0.000 2.350 15 Y HA 0.192 4.742 4.550 -0.001 0.000 0.340 15 Y C 0.003 175.996 175.900 0.154 0.000 1.006 15 Y CA -0.393 57.864 58.100 0.262 0.000 1.166 15 Y CB 1.128 39.703 38.460 0.191 0.000 1.168 15 Y HN 0.536 nan 8.280 nan 0.000 0.502 16 C N 6.829 125.781 119.300 -0.579 0.000 2.265 16 C HA 0.267 4.726 4.460 -0.001 0.000 0.332 16 C C 1.459 175.900 174.990 -0.915 0.000 1.248 16 C CA 0.181 58.707 59.018 -0.821 0.000 1.727 16 C CB -1.243 26.074 27.740 -0.706 0.000 2.348 16 C HN 1.048 nan 8.230 nan 0.000 0.519 17 S N 4.184 119.512 115.700 -0.620 0.000 2.474 17 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 17 S C 1.663 176.074 174.600 -0.315 0.000 0.997 17 S CA 1.349 59.328 58.200 -0.368 0.000 0.949 17 S CB -0.432 62.744 63.200 -0.040 0.000 0.766 17 S HN 0.881 nan 8.310 nan 0.000 0.517 18 N N 2.899 121.379 118.700 -0.367 0.000 2.018 18 N HA -0.064 4.675 4.740 -0.001 0.000 0.196 18 N C 1.521 176.919 175.510 -0.186 0.000 1.043 18 N CA 2.130 55.024 53.050 -0.260 0.000 0.856 18 N CB -0.944 37.374 38.487 -0.281 0.000 1.042 18 N HN 0.512 nan 8.380 nan 0.000 0.423 19 G N -3.018 105.678 108.800 -0.173 0.000 3.228 19 G HA2 0.370 4.329 3.960 -0.001 0.000 0.245 19 G HA3 0.370 4.329 3.960 -0.001 0.000 0.245 19 G C 0.491 175.198 174.900 -0.323 0.000 1.051 19 G CA 0.234 45.271 45.100 -0.105 0.000 0.809 19 G HN 0.672 nan 8.290 nan 0.000 0.531 20 G N 0.263 108.792 108.800 -0.452 0.000 2.212 20 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.255 20 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.255 20 G C -0.183 174.269 174.900 -0.746 0.000 1.062 20 G CA 0.136 44.879 45.100 -0.595 0.000 0.815 20 G HN 0.725 nan 8.290 nan 0.000 0.497 21 H N -1.413 117.314 119.070 -0.571 0.000 2.533 21 H HA 0.694 5.250 4.556 -0.000 0.000 0.343 21 H C -0.091 174.988 175.328 -0.416 0.000 1.160 21 H CA -0.673 55.133 56.048 -0.403 0.000 1.218 21 H CB 0.908 30.563 29.762 -0.178 0.000 1.566 21 H HN 0.134 nan 8.280 nan 0.000 0.522 22 F N 1.373 121.450 119.950 0.212 0.000 2.404 22 F HA 0.175 4.702 4.527 -0.001 0.000 0.339 22 F C 0.074 175.972 175.800 0.163 0.000 1.105 22 F CA -0.953 57.172 58.000 0.209 0.000 1.087 22 F CB 0.614 39.724 39.000 0.185 0.000 1.143 22 F HN 0.278 nan 8.300 nan 0.000 0.491 23 L N 4.474 125.887 121.223 0.317 0.000 2.499 23 L HA 0.229 4.568 4.340 -0.001 0.000 0.273 23 L C -0.001 176.942 176.870 0.122 0.000 1.195 23 L CA 0.359 55.294 54.840 0.158 0.000 0.882 23 L CB 0.037 42.105 42.059 0.014 0.000 1.133 23 L HN 0.702 nan 8.230 nan 0.000 0.483 24 R N 5.599 126.152 120.500 0.088 0.000 2.513 24 R HA 0.578 4.918 4.340 -0.001 0.000 0.301 24 R C -1.449 174.872 176.300 0.034 0.000 0.968 24 R CA -0.627 55.524 56.100 0.084 0.000 0.872 24 R CB 0.976 31.345 30.300 0.116 0.000 1.177 24 R HN 0.737 nan 8.270 nan 0.000 0.444 25 I N 4.097 124.682 120.570 0.026 0.000 2.359 25 I HA 0.149 4.319 4.170 -0.001 0.000 0.284 25 I C 0.104 176.185 176.117 -0.060 0.000 1.018 25 I CA -0.611 60.680 61.300 -0.015 0.000 1.173 25 I CB 1.345 39.328 38.000 -0.030 0.000 1.326 25 I HN 0.570 nan 8.210 nan 0.000 0.462 26 D N 8.202 128.542 120.400 -0.099 0.000 2.399 26 D HA 0.069 4.709 4.640 -0.001 0.000 0.241 26 D C -1.672 174.483 176.300 -0.241 0.000 1.133 26 D CA -1.330 52.533 54.000 -0.228 0.000 0.890 26 D CB 1.966 42.692 40.800 -0.123 0.000 1.201 26 D HN 0.204 nan 8.370 nan 0.000 0.432 27 P HA -0.106 nan 4.420 nan 0.000 0.218 27 P C 0.582 177.829 177.300 -0.088 0.000 1.146 27 P CA 1.219 64.201 63.100 -0.196 0.000 0.813 27 P CB 0.122 31.711 31.700 -0.184 0.000 0.778 28 A N -1.352 121.421 122.820 -0.080 0.000 2.235 28 A HA 0.389 4.709 4.320 -0.001 0.000 0.208 28 A C 1.730 179.313 177.584 -0.001 0.000 1.172 28 A CA 1.003 53.022 52.037 -0.031 0.000 0.786 28 A CB -1.147 17.836 19.000 -0.028 0.000 0.804 28 A HN 0.266 nan 8.150 nan 0.000 0.479 29 G N -1.879 106.920 108.800 -0.001 0.000 2.179 29 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 29 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 29 G C 0.366 175.304 174.900 0.063 0.000 0.990 29 G CA 0.238 45.370 45.100 0.054 0.000 0.646 29 G HN 0.594 nan 8.290 nan 0.000 0.517 30 T N 0.787 115.352 114.554 0.019 0.000 2.913 30 T HA 0.540 4.890 4.350 -0.001 0.000 0.297 30 T C 0.212 174.918 174.700 0.011 0.000 1.029 30 T CA 0.134 62.245 62.100 0.019 0.000 1.104 30 T CB 2.452 71.317 68.868 -0.005 0.000 0.964 30 T HN 0.589 nan 8.240 nan 0.000 0.532 31 V N 3.826 123.751 119.914 0.019 0.000 2.656 31 V HA 0.690 4.810 4.120 -0.001 0.000 0.307 31 V C -0.562 175.530 176.094 -0.002 0.000 1.051 31 V CA -0.790 61.513 62.300 0.006 0.000 0.893 31 V CB 2.018 33.845 31.823 0.007 0.000 0.999 31 V HN 1.133 nan 8.190 nan 0.000 0.426 32 D N 2.450 122.848 120.400 -0.004 0.000 2.992 32 D HA 0.511 5.150 4.640 -0.001 0.000 0.349 32 D C -0.361 175.934 176.300 -0.008 0.000 1.393 32 D CA -0.098 53.888 54.000 -0.024 0.000 0.887 32 D CB 1.426 42.206 40.800 -0.033 0.000 1.447 32 D HN 0.777 nan 8.370 nan 0.000 0.524 33 G N -1.616 107.147 108.800 -0.062 0.000 2.498 33 G HA2 0.577 4.536 3.960 -0.001 0.000 0.312 33 G HA3 0.577 4.536 3.960 -0.001 0.000 0.312 33 G C -1.226 173.733 174.900 0.098 0.000 1.230 33 G CA -0.452 44.649 45.100 0.002 0.000 0.968 33 G HN 0.546 nan 8.290 nan 0.000 0.481 34 T N -0.816 113.909 114.554 0.285 0.000 2.900 34 T HA 0.431 4.781 4.350 -0.001 0.000 0.303 34 T C 0.568 175.480 174.700 0.354 0.000 1.142 34 T CA -0.691 61.611 62.100 0.338 0.000 1.007 34 T CB 1.601 70.616 68.868 0.244 0.000 1.156 34 T HN 0.390 nan 8.240 nan 0.000 0.490 35 R N 1.180 121.820 120.500 0.233 0.000 2.334 35 R HA 0.139 4.479 4.340 -0.001 0.000 0.216 35 R C -0.314 176.168 176.300 0.302 0.000 0.905 35 R CA -0.166 56.009 56.100 0.126 0.000 1.064 35 R CB 0.186 30.450 30.300 -0.060 0.000 1.046 35 R HN 0.505 nan 8.270 nan 0.000 0.508 36 D N 1.345 121.914 120.400 0.281 0.000 2.352 36 D HA 0.008 4.647 4.640 -0.001 0.000 0.245 36 D C 0.852 177.254 176.300 0.171 0.000 1.224 36 D CA -0.004 54.115 54.000 0.198 0.000 0.879 36 D CB 0.734 41.609 40.800 0.126 0.000 1.057 36 D HN -0.098 nan 8.370 nan 0.000 0.491 37 R N 2.140 122.711 120.500 0.120 0.000 2.316 37 R HA -0.071 4.268 4.340 -0.001 0.000 0.202 37 R C 1.399 177.615 176.300 -0.140 0.000 1.029 37 R CA 0.957 56.965 56.100 -0.153 0.000 1.018 37 R CB 0.160 30.377 30.300 -0.139 0.000 0.888 37 R HN 0.449 nan 8.270 nan 0.000 0.471 38 S N -0.733 114.938 115.700 -0.049 0.000 2.558 38 S HA -0.036 4.433 4.470 -0.001 0.000 0.217 38 S C 0.512 175.075 174.600 -0.061 0.000 0.975 38 S CA -0.305 57.862 58.200 -0.055 0.000 0.912 38 S CB 0.022 63.208 63.200 -0.025 0.000 0.776 38 S HN 0.206 nan 8.310 nan 0.000 0.526 39 D N 1.565 121.940 120.400 -0.043 0.000 2.472 39 D HA 0.004 4.644 4.640 -0.001 0.000 0.237 39 D C 0.329 176.560 176.300 -0.115 0.000 1.141 39 D CA 0.253 54.233 54.000 -0.034 0.000 0.875 39 D CB 0.731 41.557 40.800 0.044 0.000 1.192 39 D HN 0.216 nan 8.370 nan 0.000 0.450 40 Q N 2.032 121.699 119.800 -0.222 0.000 2.320 40 Q HA -0.003 4.337 4.340 -0.001 0.000 0.201 40 Q C 0.104 175.810 176.000 -0.489 0.000 0.910 40 Q CA 0.348 55.936 55.803 -0.358 0.000 0.946 40 Q CB 0.096 28.585 28.738 -0.414 0.000 1.062 40 Q HN 0.555 nan 8.270 nan 0.000 0.503 41 H N -0.737 118.321 119.070 -0.021 0.000 2.581 41 H HA 0.204 4.760 4.556 -0.001 0.000 0.275 41 H C 1.380 176.699 175.328 -0.016 0.000 1.126 41 H CA -0.054 55.983 56.048 -0.019 0.000 1.097 41 H CB 0.386 30.144 29.762 -0.006 0.000 1.626 41 H HN 0.163 nan 8.280 nan 0.000 0.565 42 I N -2.361 118.228 120.570 0.032 0.000 4.057 42 I HA 0.220 4.390 4.170 -0.001 0.000 0.334 42 I C -0.255 175.847 176.117 -0.025 0.000 1.308 42 I CA -0.325 60.991 61.300 0.026 0.000 1.125 42 I CB 0.383 38.390 38.000 0.012 0.000 1.034 42 I HN -0.130 nan 8.210 nan 0.000 0.401 43 Q N 2.831 122.600 119.800 -0.052 0.000 2.295 43 Q HA 0.624 4.963 4.340 -0.001 0.000 0.259 43 Q C -0.950 175.021 176.000 -0.047 0.000 0.976 43 Q CA 0.533 56.301 55.803 -0.059 0.000 0.923 43 Q CB 1.482 30.177 28.738 -0.073 0.000 1.185 43 Q HN 0.431 nan 8.270 nan 0.000 0.410 44 L N 1.797 122.994 121.223 -0.043 0.000 2.354 44 L HA 0.567 4.907 4.340 -0.001 0.000 0.269 44 L C -0.481 176.364 176.870 -0.042 0.000 1.005 44 L CA -1.271 53.533 54.840 -0.059 0.000 0.819 44 L CB 1.940 43.950 42.059 -0.082 0.000 1.311 44 L HN 0.406 nan 8.230 nan 0.000 0.423 45 Q N 2.182 121.949 119.800 -0.055 0.000 2.333 45 Q HA 0.591 4.930 4.340 -0.001 0.000 0.268 45 Q C -1.551 174.437 176.000 -0.020 0.000 1.007 45 Q CA -0.346 55.444 55.803 -0.023 0.000 0.810 45 Q CB 1.636 30.351 28.738 -0.038 0.000 1.264 45 Q HN 0.415 nan 8.270 nan 0.000 0.452 46 L N 2.130 123.373 121.223 0.034 0.000 2.375 46 L HA 0.779 5.118 4.340 -0.001 0.000 0.268 46 L C -0.327 176.457 176.870 -0.144 0.000 1.058 46 L CA 0.005 54.834 54.840 -0.018 0.000 0.803 46 L CB 1.928 44.033 42.059 0.078 0.000 1.212 46 L HN 0.877 nan 8.230 nan 0.000 0.451 47 S N 0.072 115.583 115.700 -0.315 0.000 2.541 47 S HA 0.886 5.355 4.470 -0.001 0.000 0.271 47 S C -1.007 173.286 174.600 -0.513 0.000 1.133 47 S CA -0.781 57.194 58.200 -0.374 0.000 0.876 47 S CB 1.585 64.765 63.200 -0.033 0.000 1.105 47 S HN 0.779 nan 8.310 nan 0.000 0.470 48 A N 1.059 123.589 122.820 -0.484 0.000 2.260 48 A HA 0.658 4.978 4.320 -0.001 0.000 0.308 48 A C 0.781 178.277 177.584 -0.147 0.000 1.254 48 A CA -0.476 51.387 52.037 -0.289 0.000 0.874 48 A CB 0.680 19.637 19.000 -0.072 0.000 1.153 48 A HN 0.988 nan 8.150 nan 0.000 0.527 49 E N 1.968 122.049 120.200 -0.200 0.000 2.086 49 E HA 0.073 4.422 4.350 -0.001 0.000 0.190 49 E C 0.344 176.895 176.600 -0.082 0.000 0.975 49 E CA 1.555 57.845 56.400 -0.182 0.000 0.813 49 E CB 0.213 29.702 29.700 -0.351 0.000 0.768 49 E HN 0.582 nan 8.360 nan 0.000 0.457 50 S N -1.394 114.274 115.700 -0.053 0.000 2.638 50 S HA 0.432 4.902 4.470 -0.001 0.000 0.274 50 S C -1.283 173.355 174.600 0.064 0.000 1.157 50 S CA -0.794 57.413 58.200 0.011 0.000 0.826 50 S CB 1.791 64.997 63.200 0.010 0.000 1.139 50 S HN -0.034 nan 8.310 nan 0.000 0.474 51 V N 2.173 122.160 119.914 0.122 0.000 2.540 51 V HA 0.367 4.487 4.120 -0.001 0.000 0.297 51 V C 1.500 177.709 176.094 0.192 0.000 1.024 51 V CA 1.628 64.031 62.300 0.171 0.000 1.105 51 V CB -0.083 31.885 31.823 0.241 0.000 0.938 51 V HN 1.383 nan 8.190 nan 0.000 0.482 52 G N 3.928 112.786 108.800 0.096 0.000 2.184 52 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 52 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 52 G C 0.039 174.992 174.900 0.089 0.000 0.975 52 G CA 0.303 45.425 45.100 0.037 0.000 0.642 52 G HN 0.697 nan 8.290 nan 0.000 0.536 53 E N -0.122 120.119 120.200 0.068 0.000 2.176 53 E HA 0.564 4.914 4.350 -0.001 0.000 0.267 53 E C 0.015 176.580 176.600 -0.058 0.000 0.893 53 E CA -0.419 55.989 56.400 0.014 0.000 0.761 53 E CB 2.588 32.264 29.700 -0.040 0.000 1.133 53 E HN 0.756 nan 8.360 nan 0.000 0.409 54 V N 0.157 120.064 119.914 -0.011 0.000 3.040 54 V HA 0.568 4.688 4.120 -0.001 0.000 0.312 54 V C -1.341 174.763 176.094 0.016 0.000 1.115 54 V CA -0.864 61.395 62.300 -0.070 0.000 0.998 54 V CB 1.236 33.073 31.823 0.023 0.000 1.042 54 V HN 0.472 nan 8.190 nan 0.000 0.433 55 Y N 1.603 121.939 120.300 0.060 0.000 2.419 55 Y HA 0.778 5.327 4.550 -0.001 0.000 0.328 55 Y C 0.150 176.081 175.900 0.052 0.000 1.162 55 Y CA -1.480 56.710 58.100 0.151 0.000 1.174 55 Y CB 1.793 40.388 38.460 0.224 0.000 1.228 55 Y HN 0.586 nan 8.280 nan 0.000 0.473 56 I N 3.236 123.936 120.570 0.218 0.000 2.439 56 I HA 0.357 4.526 4.170 -0.001 0.000 0.283 56 I C -0.920 175.148 176.117 -0.082 0.000 1.023 56 I CA -0.611 60.670 61.300 -0.032 0.000 1.100 56 I CB 1.146 39.019 38.000 -0.213 0.000 1.238 56 I HN 0.419 nan 8.210 nan 0.000 0.445 57 K N 3.864 124.167 120.400 -0.162 0.000 2.324 57 K HA 0.431 4.751 4.320 -0.001 0.000 0.253 57 K C -0.439 176.042 176.600 -0.198 0.000 0.932 57 K CA -0.714 55.395 56.287 -0.297 0.000 0.799 57 K CB 2.376 34.591 32.500 -0.476 0.000 1.154 57 K HN 0.487 nan 8.250 nan 0.000 0.425 58 S N 1.024 116.617 115.700 -0.177 0.000 2.510 58 S HA -0.008 4.462 4.470 -0.001 0.000 0.279 58 S C 1.233 175.774 174.600 -0.098 0.000 1.284 58 S CA -0.239 57.904 58.200 -0.096 0.000 1.059 58 S CB 0.443 63.617 63.200 -0.044 0.000 0.901 58 S HN 0.704 nan 8.310 nan 0.000 0.491 59 T N 1.830 116.341 114.554 -0.071 0.000 3.023 59 T HA 0.020 4.370 4.350 -0.001 0.000 0.266 59 T C 1.383 176.055 174.700 -0.047 0.000 1.093 59 T CA 0.931 62.991 62.100 -0.066 0.000 1.129 59 T CB -0.230 68.604 68.868 -0.056 0.000 0.899 59 T HN 0.644 nan 8.240 nan 0.000 0.491 60 E N 2.046 122.230 120.200 -0.026 0.000 2.122 60 E HA -0.041 4.309 4.350 -0.001 0.000 0.190 60 E C 2.166 178.785 176.600 0.032 0.000 0.977 60 E CA 1.593 57.990 56.400 -0.004 0.000 0.820 60 E CB -0.237 29.458 29.700 -0.008 0.000 0.770 60 E HN 0.727 nan 8.360 nan 0.000 0.462 61 T N -4.935 109.641 114.554 0.036 0.000 2.975 61 T HA 0.350 4.700 4.350 -0.001 0.000 0.257 61 T C 1.503 176.190 174.700 -0.022 0.000 1.003 61 T CA 0.466 62.581 62.100 0.024 0.000 0.932 61 T CB 0.601 69.490 68.868 0.035 0.000 1.087 61 T HN 0.272 nan 8.240 nan 0.000 0.512 62 G N 1.473 110.231 108.800 -0.070 0.000 2.179 62 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 62 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 62 G C -0.086 174.695 174.900 -0.198 0.000 0.977 62 G CA 0.169 45.189 45.100 -0.135 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.575 119.150 119.800 -0.124 0.000 2.373 63 Q HA 0.497 4.837 4.340 -0.001 0.000 0.255 63 Q C -0.475 175.414 176.000 -0.185 0.000 0.980 63 Q CA -0.122 55.640 55.803 -0.069 0.000 0.882 63 Q CB 0.565 29.294 28.738 -0.016 0.000 1.249 63 Q HN 0.426 nan 8.270 nan 0.000 0.438 64 Y N 0.918 121.157 120.300 -0.102 0.000 2.323 64 Y HA 0.236 4.785 4.550 -0.001 0.000 0.331 64 Y C 0.004 175.832 175.900 -0.120 0.000 1.092 64 Y CA -0.870 57.162 58.100 -0.114 0.000 1.150 64 Y CB 0.686 39.046 38.460 -0.167 0.000 1.200 64 Y HN 0.504 nan 8.280 nan 0.000 0.472 65 L N 3.309 124.564 121.223 0.054 0.000 2.453 65 L HA 0.553 4.892 4.340 -0.001 0.000 0.272 65 L C -0.192 176.751 176.870 0.120 0.000 1.182 65 L CA 0.325 55.163 54.840 -0.003 0.000 0.858 65 L CB -0.128 41.871 42.059 -0.101 0.000 1.120 65 L HN 0.750 nan 8.230 nan 0.000 0.474 66 A N 6.171 128.930 122.820 -0.102 0.000 2.587 66 A HA 0.704 5.024 4.320 -0.001 0.000 0.293 66 A C -1.207 176.382 177.584 0.009 0.000 1.087 66 A CA -0.676 51.269 52.037 -0.153 0.000 0.692 66 A CB 1.383 19.908 19.000 -0.792 0.000 1.291 66 A HN 0.762 nan 8.150 nan 0.000 0.407 67 M N 2.452 122.200 119.600 0.247 0.000 2.190 67 M HA 0.422 4.902 4.480 -0.001 0.000 0.312 67 M C -0.916 175.657 176.300 0.455 0.000 0.990 67 M CA -0.606 54.920 55.300 0.376 0.000 0.927 67 M CB 1.187 34.045 32.600 0.429 0.000 1.571 67 M HN 0.962 nan 8.290 nan 0.000 0.427 68 D N 2.068 122.746 120.400 0.463 0.000 2.414 68 D HA 0.053 4.693 4.640 -0.001 0.000 0.251 68 D C 0.732 177.202 176.300 0.282 0.000 1.252 68 D CA -0.227 53.975 54.000 0.336 0.000 0.999 68 D CB 0.419 41.285 40.800 0.109 0.000 1.093 68 D HN 0.590 nan 8.370 nan 0.000 0.515 69 T N -1.649 113.045 114.554 0.234 0.000 2.977 69 T HA -0.120 4.230 4.350 -0.001 0.000 0.271 69 T C 0.505 175.342 174.700 0.228 0.000 1.105 69 T CA 1.074 63.329 62.100 0.257 0.000 1.116 69 T CB -0.409 68.574 68.868 0.192 0.000 0.878 69 T HN 0.331 nan 8.240 nan 0.000 0.509 70 D N -0.315 120.153 120.400 0.114 0.000 2.368 70 D HA 0.278 4.918 4.640 -0.001 0.000 0.218 70 D C 1.389 177.556 176.300 -0.223 0.000 1.112 70 D CA 0.627 54.634 54.000 0.012 0.000 0.834 70 D CB 0.321 41.114 40.800 -0.011 0.000 0.953 70 D HN 0.527 nan 8.370 nan 0.000 0.505 71 G N 1.016 109.664 108.800 -0.253 0.000 2.157 71 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 71 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 71 G C 0.243 175.022 174.900 -0.201 0.000 0.979 71 G CA -0.220 44.548 45.100 -0.553 0.000 0.650 71 G HN 0.313 nan 8.290 nan 0.000 0.529 72 L N 0.888 122.089 121.223 -0.036 0.000 2.312 72 L HA 0.556 4.896 4.340 -0.001 0.000 0.281 72 L C 1.092 178.065 176.870 0.172 0.000 1.070 72 L CA -0.964 53.896 54.840 0.033 0.000 0.805 72 L CB 1.240 43.314 42.059 0.025 0.000 1.174 72 L HN 0.020 nan 8.230 nan 0.000 0.434 73 L N 3.962 125.266 121.223 0.136 0.000 2.397 73 L HA 0.282 4.621 4.340 -0.001 0.000 0.271 73 L C -0.519 176.487 176.870 0.228 0.000 1.148 73 L CA -0.119 54.819 54.840 0.163 0.000 0.825 73 L CB 0.340 42.440 42.059 0.068 0.000 1.117 73 L HN 0.515 nan 8.230 nan 0.000 0.456 74 Y N 0.376 120.719 120.300 0.072 0.000 2.638 74 Y HA 0.750 5.300 4.550 -0.001 0.000 0.335 74 Y C -0.265 175.675 175.900 0.066 0.000 1.155 74 Y CA -1.482 56.649 58.100 0.052 0.000 1.046 74 Y CB 1.217 39.706 38.460 0.047 0.000 1.303 74 Y HN 0.454 nan 8.280 nan 0.000 0.460 75 G N 0.990 109.840 108.800 0.083 0.000 2.322 75 G HA2 0.454 4.413 3.960 -0.001 0.000 0.309 75 G HA3 0.454 4.413 3.960 -0.001 0.000 0.309 75 G C -1.195 173.762 174.900 0.095 0.000 1.121 75 G CA -0.602 44.497 45.100 -0.002 0.000 0.886 75 G HN 0.689 nan 8.290 nan 0.000 0.447 76 S N 1.116 116.819 115.700 0.006 0.000 2.475 76 S HA 0.256 4.725 4.470 -0.001 0.000 0.298 76 S C 1.072 175.770 174.600 0.164 0.000 1.119 76 S CA -0.704 57.579 58.200 0.138 0.000 1.085 76 S CB 1.450 64.677 63.200 0.044 0.000 1.028 76 S HN 0.550 nan 8.310 nan 0.000 0.489 77 Q N 1.782 121.665 119.800 0.140 0.000 2.230 77 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 77 Q C 0.774 176.849 176.000 0.125 0.000 0.963 77 Q CA 0.883 56.759 55.803 0.122 0.000 0.866 77 Q CB -0.194 28.590 28.738 0.077 0.000 0.931 77 Q HN 0.868 nan 8.270 nan 0.000 0.452 78 T N -1.160 113.405 114.554 0.019 0.000 2.907 78 T HA 0.523 4.873 4.350 -0.001 0.000 0.292 78 T C -2.838 171.588 174.700 -0.457 0.000 1.043 78 T CA -2.207 59.806 62.100 -0.145 0.000 1.003 78 T CB 2.679 71.495 68.868 -0.087 0.000 1.084 78 T HN -0.172 nan 8.240 nan 0.000 0.483 79 P HA 0.325 nan 4.420 nan 0.000 0.281 79 P C -1.178 175.885 177.300 -0.395 0.000 1.252 79 P CA -0.279 62.197 63.100 -1.040 0.000 0.778 79 P CB 0.687 31.571 31.700 -1.360 0.000 0.895 80 N N 0.506 119.073 118.700 -0.222 0.000 3.157 80 N HA 0.165 4.904 4.740 -0.001 0.000 0.291 80 N C 0.560 176.058 175.510 -0.020 0.000 1.515 80 N CA -0.825 52.180 53.050 -0.076 0.000 0.807 80 N CB 0.311 38.778 38.487 -0.033 0.000 1.672 80 N HN 0.161 nan 8.380 nan 0.000 0.592 81 E N -0.486 119.700 120.200 -0.022 0.000 2.265 81 E HA -0.124 4.226 4.350 -0.001 0.000 0.196 81 E C 0.250 176.803 176.600 -0.078 0.000 0.996 81 E CA 0.984 57.355 56.400 -0.049 0.000 0.832 81 E CB -0.115 29.547 29.700 -0.064 0.000 0.756 81 E HN 0.591 nan 8.360 nan 0.000 0.491 82 E N -0.508 119.675 120.200 -0.028 0.000 2.511 82 E HA -0.054 4.296 4.350 -0.001 0.000 0.196 82 E C 1.133 177.651 176.600 -0.136 0.000 1.066 82 E CA 0.119 56.507 56.400 -0.020 0.000 0.871 82 E CB 0.190 29.989 29.700 0.165 0.000 0.863 82 E HN 0.275 nan 8.360 nan 0.000 0.520 83 C N 0.568 119.810 119.300 -0.097 0.000 2.906 83 C HA 0.252 4.712 4.460 -0.001 0.000 0.274 83 C C 0.892 175.883 174.990 0.001 0.000 1.257 83 C CA -0.512 58.514 59.018 0.013 0.000 1.695 83 C CB -0.562 27.241 27.740 0.105 0.000 1.958 83 C HN 0.255 nan 8.230 nan 0.000 0.619 84 L N 1.214 122.288 121.223 -0.249 0.000 2.292 84 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 84 L C -0.766 175.770 176.870 -0.557 0.000 1.065 84 L CA 0.134 54.806 54.840 -0.280 0.000 0.806 84 L CB 0.656 42.571 42.059 -0.239 0.000 1.175 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 F N 2.837 122.813 119.950 0.044 0.000 2.551 85 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 85 F C -0.136 175.718 175.800 0.089 0.000 1.089 85 F CA -0.703 57.358 58.000 0.100 0.000 0.915 85 F CB 1.654 40.778 39.000 0.206 0.000 1.186 85 F HN 0.154 nan 8.300 nan 0.000 0.456 86 L N 2.560 123.920 121.223 0.229 0.000 2.283 86 L HA 0.291 4.631 4.340 -0.001 0.000 0.287 86 L C 0.148 177.081 176.870 0.105 0.000 1.073 86 L CA -0.171 54.752 54.840 0.137 0.000 0.822 86 L CB 0.612 42.724 42.059 0.087 0.000 1.186 86 L HN 0.642 nan 8.230 nan 0.000 0.436 87 E N 5.200 125.434 120.200 0.058 0.000 2.130 87 E HA 0.300 4.649 4.350 -0.001 0.000 0.284 87 E C -0.777 175.743 176.600 -0.134 0.000 1.018 87 E CA -0.680 55.629 56.400 -0.152 0.000 0.817 87 E CB 0.681 30.393 29.700 0.021 0.000 1.078 87 E HN 0.435 nan 8.360 nan 0.000 0.396 88 R N 3.127 123.529 120.500 -0.164 0.000 2.837 88 R HA 0.388 4.728 4.340 -0.001 0.000 0.271 88 R C -0.791 175.491 176.300 -0.030 0.000 0.993 88 R CA -1.144 54.921 56.100 -0.058 0.000 0.931 88 R CB 1.084 31.421 30.300 0.061 0.000 1.206 88 R HN 0.531 nan 8.270 nan 0.000 0.474 89 L N 1.196 122.419 121.223 0.001 0.000 2.417 89 L HA 0.338 4.677 4.340 -0.001 0.000 0.268 89 L C -0.312 176.624 176.870 0.111 0.000 1.158 89 L CA 0.323 55.187 54.840 0.039 0.000 0.819 89 L CB 0.660 42.731 42.059 0.020 0.000 1.112 89 L HN 0.578 nan 8.230 nan 0.000 0.458 90 E N 2.325 122.622 120.200 0.162 0.000 2.331 90 E HA 0.321 4.670 4.350 -0.001 0.000 0.275 90 E C -0.781 175.970 176.600 0.252 0.000 0.895 90 E CA -0.322 56.205 56.400 0.210 0.000 0.753 90 E CB 1.219 31.059 29.700 0.233 0.000 1.216 90 E HN 0.589 nan 8.360 nan 0.000 0.434 91 E N 2.618 122.939 120.200 0.201 0.000 2.440 91 E HA -0.329 4.020 4.350 -0.001 0.000 0.246 91 E C -0.691 176.005 176.600 0.160 0.000 1.165 91 E CA 0.829 57.346 56.400 0.194 0.000 0.726 91 E CB -1.572 28.302 29.700 0.290 0.000 1.271 91 E HN 0.790 nan 8.360 nan 0.000 0.397 92 N N -2.092 116.680 118.700 0.119 0.000 2.714 92 N HA -0.286 4.453 4.740 -0.001 0.000 0.250 92 N C 0.299 175.876 175.510 0.112 0.000 1.117 92 N CA 1.611 54.711 53.050 0.084 0.000 0.719 92 N CB -0.806 37.711 38.487 0.051 0.000 1.081 92 N HN 0.661 nan 8.380 nan 0.000 0.557 93 H N -2.893 116.148 119.070 -0.048 0.000 1.943 93 H HA 0.223 4.778 4.556 -0.001 0.000 0.139 93 H C -0.484 174.718 175.328 -0.211 0.000 0.981 93 H CA 0.132 56.061 56.048 -0.199 0.000 0.749 93 H CB 0.208 29.721 29.762 -0.414 0.000 0.643 93 H HN 0.165 nan 8.280 nan 0.000 0.334 94 Y N 1.136 121.453 120.300 0.028 0.000 2.326 94 Y HA 0.383 4.933 4.550 -0.001 0.000 0.324 94 Y C 0.194 176.102 175.900 0.013 0.000 1.291 94 Y CA -0.605 57.482 58.100 -0.022 0.000 1.348 94 Y CB 0.528 39.025 38.460 0.060 0.000 1.294 94 Y HN 0.194 nan 8.280 nan 0.000 0.525 95 N N 0.053 118.902 118.700 0.248 0.000 2.405 95 N HA 0.426 5.165 4.740 -0.001 0.000 0.299 95 N C -0.892 174.696 175.510 0.130 0.000 1.075 95 N CA -0.635 52.475 53.050 0.100 0.000 0.884 95 N CB 1.552 40.104 38.487 0.108 0.000 1.194 95 N HN 0.636 nan 8.380 nan 0.000 0.491 96 T N -1.564 112.945 114.554 -0.074 0.000 2.907 96 T HA 0.627 4.976 4.350 -0.001 0.000 0.292 96 T C -1.207 173.294 174.700 -0.331 0.000 1.043 96 T CA -0.623 61.517 62.100 0.066 0.000 1.003 96 T CB 0.920 69.947 68.868 0.266 0.000 1.084 96 T HN 0.277 nan 8.240 nan 0.000 0.483 97 Y N 0.616 121.079 120.300 0.273 0.000 2.327 97 Y HA 0.560 5.110 4.550 -0.001 0.000 0.325 97 Y C -0.172 175.867 175.900 0.231 0.000 0.999 97 Y CA -1.148 57.053 58.100 0.168 0.000 1.195 97 Y CB 1.265 39.657 38.460 -0.113 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 2.179 122.880 120.570 0.217 0.000 2.392 98 I HA 0.219 4.388 4.170 -0.001 0.000 0.295 98 I C 0.413 176.670 176.117 0.234 0.000 0.985 98 I CA -0.817 60.481 61.300 -0.003 0.000 1.221 98 I CB 1.672 39.483 38.000 -0.315 0.000 1.366 98 I HN 0.526 nan 8.210 nan 0.000 0.467 99 S N 5.834 121.676 115.700 0.238 0.000 2.555 99 S HA -0.032 4.437 4.470 -0.001 0.000 0.293 99 S C 1.224 175.771 174.600 -0.088 0.000 1.248 99 S CA -0.076 58.163 58.200 0.065 0.000 1.096 99 S CB 0.294 63.649 63.200 0.258 0.000 0.881 99 S HN 0.756 nan 8.310 nan 0.000 0.498 100 K N 4.246 124.521 120.400 -0.209 0.000 2.026 100 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 100 K C 2.022 178.495 176.600 -0.211 0.000 1.048 100 K CA 1.694 57.878 56.287 -0.172 0.000 0.929 100 K CB -0.251 32.144 32.500 -0.174 0.000 0.713 100 K HN 0.590 nan 8.250 nan 0.000 0.439 101 K N 0.333 120.570 120.400 -0.271 0.000 2.103 101 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 101 K C 0.853 177.068 176.600 -0.641 0.000 1.048 101 K CA 1.635 57.672 56.287 -0.416 0.000 0.930 101 K CB -0.037 32.197 32.500 -0.442 0.000 0.716 101 K HN 0.380 nan 8.250 nan 0.000 0.444 102 H N -1.000 117.924 119.070 -0.244 0.000 2.469 102 H HA 0.348 4.903 4.556 -0.001 0.000 0.286 102 H C 0.979 176.090 175.328 -0.362 0.000 1.106 102 H CA 0.423 56.207 56.048 -0.440 0.000 1.055 102 H CB 0.576 29.880 29.762 -0.764 0.000 1.618 102 H HN 0.273 nan 8.280 nan 0.000 0.559 103 A N 1.608 124.316 122.820 -0.187 0.000 1.940 103 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 103 A C 2.324 179.831 177.584 -0.127 0.000 1.176 103 A CA 1.659 53.611 52.037 -0.142 0.000 0.631 103 A CB -0.033 18.905 19.000 -0.103 0.000 0.814 103 A HN 0.407 nan 8.150 nan 0.000 0.446 104 E N 0.929 121.045 120.200 -0.139 0.000 2.333 104 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 104 E C 1.116 177.663 176.600 -0.088 0.000 1.007 104 E CA 1.472 57.816 56.400 -0.094 0.000 0.845 104 E CB -0.411 29.230 29.700 -0.098 0.000 0.766 104 E HN 0.682 nan 8.360 nan 0.000 0.507 105 K N 0.300 120.591 120.400 -0.182 0.000 2.374 105 K HA 0.102 4.421 4.320 -0.001 0.000 0.196 105 K C -0.308 176.315 176.600 0.039 0.000 1.023 105 K CA 0.063 56.260 56.287 -0.150 0.000 1.103 105 K CB 0.087 32.284 32.500 -0.504 0.000 0.848 105 K HN -0.059 nan 8.250 nan 0.000 0.528 106 N N 0.645 119.336 118.700 -0.016 0.000 2.738 106 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 106 N C -1.646 173.953 175.510 0.149 0.000 1.047 106 N CA 0.724 53.758 53.050 -0.026 0.000 0.707 106 N CB -1.251 37.341 38.487 0.176 0.000 0.937 106 N HN 0.247 nan 8.380 nan 0.000 0.545 107 W N 0.704 121.919 121.300 -0.142 0.000 2.332 107 W HA 0.507 5.167 4.660 -0.001 0.000 0.306 107 W C 0.415 176.873 176.519 -0.102 0.000 1.149 107 W CA -0.558 56.779 57.345 -0.013 0.000 1.271 107 W CB -0.244 29.238 29.460 0.037 0.000 1.243 107 W HN 0.002 nan 8.180 nan 0.000 0.459 108 F N 1.313 121.404 119.950 0.236 0.000 2.497 108 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 108 F C 0.377 176.281 175.800 0.173 0.000 1.060 108 F CA -1.319 56.789 58.000 0.180 0.000 0.989 108 F CB 0.682 39.723 39.000 0.068 0.000 1.245 108 F HN -0.279 nan 8.300 nan 0.000 0.486 109 V N 1.411 121.557 119.914 0.387 0.000 2.530 109 V HA 0.665 4.784 4.120 -0.001 0.000 0.282 109 V C 0.316 176.617 176.094 0.345 0.000 1.048 109 V CA -0.021 62.400 62.300 0.202 0.000 0.997 109 V CB 0.598 32.368 31.823 -0.088 0.000 0.987 109 V HN 0.880 nan 8.190 nan 0.000 0.477 110 G N 4.406 113.354 108.800 0.247 0.000 2.720 110 G HA2 0.656 4.616 3.960 -0.001 0.000 0.295 110 G HA3 0.656 4.616 3.960 -0.001 0.000 0.295 110 G C -1.784 173.168 174.900 0.085 0.000 1.437 110 G CA -0.712 44.504 45.100 0.193 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 1.077 122.287 121.223 -0.022 0.000 2.362 111 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 111 L C 0.363 177.143 176.870 -0.149 0.000 0.998 111 L CA -0.955 53.835 54.840 -0.083 0.000 0.820 111 L CB 2.362 44.373 42.059 -0.080 0.000 1.270 111 L HN 0.417 nan 8.230 nan 0.000 0.415 112 K N 1.433 121.748 120.400 -0.142 0.000 2.149 112 K HA 0.187 4.506 4.320 -0.001 0.000 0.245 112 K C 0.704 177.233 176.600 -0.118 0.000 1.024 112 K CA -0.439 55.770 56.287 -0.129 0.000 0.899 112 K CB 0.911 33.346 32.500 -0.109 0.000 1.038 112 K HN 0.423 nan 8.250 nan 0.000 0.496 113 K N 0.969 121.324 120.400 -0.076 0.000 2.211 113 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 113 K C 1.209 177.841 176.600 0.054 0.000 1.047 113 K CA 1.639 57.917 56.287 -0.014 0.000 0.935 113 K CB -0.166 32.316 32.500 -0.030 0.000 0.728 113 K HN 0.513 nan 8.250 nan 0.000 0.452 114 N N -0.447 118.233 118.700 -0.034 0.000 2.383 114 N HA 0.013 4.753 4.740 -0.001 0.000 0.192 114 N C 0.903 176.300 175.510 -0.189 0.000 1.141 114 N CA 0.847 53.876 53.050 -0.034 0.000 0.851 114 N CB 0.635 39.099 38.487 -0.038 0.000 0.976 114 N HN 0.216 nan 8.380 nan 0.000 0.465 115 G N -0.572 107.919 108.800 -0.515 0.000 2.195 115 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.246 115 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.246 115 G C 0.062 174.725 174.900 -0.395 0.000 0.984 115 G CA 0.371 44.910 45.100 -0.934 0.000 0.633 115 G HN 0.868 nan 8.290 nan 0.000 0.525 116 S N -0.553 115.008 115.700 -0.232 0.000 2.610 116 S HA 0.615 5.084 4.470 -0.001 0.000 0.273 116 S C 0.688 175.219 174.600 -0.115 0.000 1.274 116 S CA -0.165 57.953 58.200 -0.137 0.000 1.023 116 S CB 1.726 64.870 63.200 -0.094 0.000 0.962 116 S HN 0.805 nan 8.310 nan 0.000 0.523 117 C N 2.816 122.072 119.300 -0.073 0.000 2.644 117 C HA 0.366 4.826 4.460 -0.001 0.000 0.417 117 C C 1.068 176.027 174.990 -0.052 0.000 1.304 117 C CA -0.551 58.440 59.018 -0.045 0.000 2.035 117 C CB -0.470 27.258 27.740 -0.019 0.000 2.673 117 C HN 0.823 nan 8.230 nan 0.000 0.602 118 K N 1.565 121.938 120.400 -0.045 0.000 2.185 118 K HA 0.312 4.632 4.320 -0.001 0.000 0.271 118 K C 0.244 176.795 176.600 -0.081 0.000 1.013 118 K CA -0.284 55.963 56.287 -0.066 0.000 0.943 118 K CB 0.736 33.194 32.500 -0.070 0.000 0.998 118 K HN 0.598 nan 8.250 nan 0.000 0.468 119 R N 0.827 121.251 120.500 -0.126 0.000 2.441 119 R HA 0.040 4.380 4.340 -0.001 0.000 0.284 119 R C 1.319 177.422 176.300 -0.329 0.000 1.070 119 R CA 0.216 56.190 56.100 -0.210 0.000 1.047 119 R CB 0.732 30.906 30.300 -0.210 0.000 1.016 119 R HN 0.897 nan 8.270 nan 0.000 0.477 120 G N 4.713 113.188 108.800 -0.542 0.000 2.624 120 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.221 120 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.221 120 G C -1.052 173.302 174.900 -0.910 0.000 1.169 120 G CA 0.559 45.165 45.100 -0.823 0.000 0.771 120 G HN 0.583 nan 8.290 nan 0.000 0.598 121 P HA -0.036 nan 4.420 nan 0.000 0.221 121 P C 1.637 178.891 177.300 -0.077 0.000 1.145 121 P CA 0.771 63.668 63.100 -0.339 0.000 0.795 121 P CB 0.113 31.683 31.700 -0.217 0.000 0.775 122 R N -0.958 119.467 120.500 -0.124 0.000 2.310 122 R HA 0.123 4.463 4.340 -0.001 0.000 0.202 122 R C 1.026 177.311 176.300 -0.025 0.000 0.933 122 R CA 0.491 56.571 56.100 -0.033 0.000 1.054 122 R CB -1.464 28.794 30.300 -0.071 0.000 0.985 122 R HN 0.298 nan 8.270 nan 0.000 0.489 123 T N -0.134 114.415 114.554 -0.008 0.000 2.934 123 T HA 0.510 4.860 4.350 -0.001 0.000 0.283 123 T C 0.070 174.845 174.700 0.124 0.000 1.005 123 T CA -0.578 61.504 62.100 -0.030 0.000 1.041 123 T CB 1.665 70.617 68.868 0.140 0.000 1.042 123 T HN 0.442 nan 8.240 nan 0.000 0.505 124 H N -1.085 118.017 119.070 0.052 0.000 2.969 124 H HA 0.204 4.760 4.556 -0.001 0.000 0.304 124 H C -1.692 173.549 175.328 -0.144 0.000 1.400 124 H CA -0.993 55.123 56.048 0.113 0.000 1.182 124 H CB -0.130 29.724 29.762 0.154 0.000 1.865 124 H HN 0.559 nan 8.280 nan 0.000 0.512 125 Y N 0.549 120.964 120.300 0.192 0.000 2.702 125 Y HA 0.250 4.800 4.550 -0.001 0.000 0.336 125 Y C 1.842 177.785 175.900 0.071 0.000 1.235 125 Y CA 2.823 60.935 58.100 0.019 0.000 1.492 125 Y CB 0.310 38.877 38.460 0.179 0.000 1.308 125 Y HN 1.057 nan 8.280 nan 0.000 0.589 126 G N 1.423 110.314 108.800 0.151 0.000 2.213 126 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 126 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 126 G C 0.070 174.956 174.900 -0.023 0.000 0.992 126 G CA -0.213 44.941 45.100 0.091 0.000 0.632 126 G HN 0.552 nan 8.290 nan 0.000 0.511 127 Q N 0.156 119.856 119.800 -0.166 0.000 2.306 127 Q HA 0.499 4.838 4.340 -0.001 0.000 0.241 127 Q C 0.919 176.763 176.000 -0.260 0.000 0.948 127 Q CA -0.592 55.065 55.803 -0.243 0.000 0.886 127 Q CB 0.850 29.345 28.738 -0.406 0.000 1.227 127 Q HN 0.028 nan 8.270 nan 0.000 0.457 128 K N 0.849 121.106 120.400 -0.237 0.000 2.296 128 K HA -0.022 4.298 4.320 -0.001 0.000 0.200 128 K C 1.643 178.032 176.600 -0.353 0.000 1.048 128 K CA 0.838 56.951 56.287 -0.289 0.000 0.966 128 K CB -0.254 32.107 32.500 -0.231 0.000 0.754 128 K HN 0.667 nan 8.250 nan 0.000 0.466 129 A N 1.904 124.538 122.820 -0.310 0.000 2.019 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 129 A C 2.012 179.387 177.584 -0.347 0.000 1.164 129 A CA 1.157 53.007 52.037 -0.311 0.000 0.644 129 A CB -0.706 18.158 19.000 -0.228 0.000 0.805 129 A HN 0.447 nan 8.150 nan 0.000 0.449 130 I N -3.081 117.290 120.570 -0.332 0.000 3.684 130 I HA 0.274 4.443 4.170 -0.001 0.000 0.304 130 I C -0.253 175.768 176.117 -0.160 0.000 1.278 130 I CA -0.088 61.094 61.300 -0.196 0.000 1.272 130 I CB -0.118 37.609 38.000 -0.455 0.000 1.029 130 I HN -0.001 nan 8.210 nan 0.000 0.458 131 L N 1.953 122.909 121.223 -0.445 0.000 2.264 131 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 131 L C -0.923 175.634 176.870 -0.521 0.000 1.044 131 L CA -0.247 54.336 54.840 -0.428 0.000 0.807 131 L CB 0.639 42.197 42.059 -0.836 0.000 1.192 131 L HN 0.005 nan 8.230 nan 0.000 0.425 132 F N 3.270 123.281 119.950 0.102 0.000 2.579 132 F HA 0.659 5.186 4.527 -0.001 0.000 0.324 132 F C -0.164 175.819 175.800 0.305 0.000 1.058 132 F CA -0.704 57.415 58.000 0.198 0.000 0.944 132 F CB 1.901 41.047 39.000 0.244 0.000 1.245 132 F HN 0.168 nan 8.300 nan 0.000 0.477 133 L N 3.616 125.142 121.223 0.504 0.000 2.381 133 L HA 0.445 4.785 4.340 -0.001 0.000 0.274 133 L C -2.550 174.517 176.870 0.329 0.000 0.988 133 L CA -1.903 53.139 54.840 0.337 0.000 0.824 133 L CB 2.595 44.830 42.059 0.294 0.000 1.263 133 L HN 0.287 nan 8.230 nan 0.000 0.410 134 P HA 0.211 nan 4.420 nan 0.000 0.274 134 P C -0.869 176.509 177.300 0.131 0.000 1.470 134 P CA -0.197 63.016 63.100 0.187 0.000 1.001 134 P CB 0.325 32.118 31.700 0.155 0.000 1.332 135 L N 5.843 127.159 121.223 0.154 0.000 2.326 135 L HA 0.385 4.725 4.340 -0.001 0.000 0.278 135 L C -2.002 174.899 176.870 0.050 0.000 1.092 135 L CA -2.480 52.415 54.840 0.091 0.000 0.810 135 L CB 0.306 42.429 42.059 0.107 0.000 1.153 135 L HN 0.074 nan 8.230 nan 0.000 0.439 136 P HA 0.005 nan 4.420 nan 0.000 0.269 136 P C -0.255 177.035 177.300 -0.017 0.000 1.209 136 P CA -0.286 62.816 63.100 0.003 0.000 0.776 136 P CB 0.674 32.372 31.700 -0.004 0.000 0.876 137 V N 0.000 119.898 119.914 -0.026 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 137 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556