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 2w48_1_D DATA FIRST_RESID 3 DATA SEQUENCE NSDDIRLIVK IAQLYYEQDM TQAQIARELG IYRTTISRLL KRGREQGIVT DATA SEQUENCE IAINYDYNEN LWLEQQLKQK FGLKEAVVAS SDGLLEEEQL SAMGQHGALL DATA SEQUENCE VDRLLEPGDI IGFSWGRAVR SLVENLPQRS QSRQVICVPI IGGPSGKLES DATA SEQUENCE RYHVNTLTYG AAARLKAESH LADFPALLDN PLIRNGIMQS QHFKTISSYW DATA SEQUENCE DSLDVALVGI GSPAIRDGAN WHAFYGSEES DDLNARHVAG DICSRFYDIN DATA SEQUENCE GGLXXXXXSE KTLSIEMAKL RQARYSIGIA MGEEKYSGIL GALHGRYINC DATA SEQUENCE LVTNRETAEL LLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.051 53.050 0.002 0.000 0.885 3 N CB 0.000 38.488 38.487 0.002 0.000 1.341 4 S N -0.310 115.392 115.700 0.003 0.000 2.681 4 S HA 0.436 4.905 4.470 -0.000 0.000 0.299 4 S C -0.244 174.359 174.600 0.004 0.000 1.113 4 S CA -0.696 57.506 58.200 0.003 0.000 1.013 4 S CB 1.541 64.743 63.200 0.004 0.000 1.076 4 S HN 0.524 nan 8.310 nan 0.000 0.534 5 D N 1.261 121.663 120.400 0.003 0.000 2.223 5 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 5 D C 0.672 176.975 176.300 0.005 0.000 1.287 5 D CA -0.010 53.992 54.000 0.003 0.000 0.977 5 D CB 0.163 40.965 40.800 0.003 0.000 1.177 5 D HN 0.676 nan 8.370 nan 0.000 0.536 6 D N -0.280 120.123 120.400 0.005 0.000 2.422 6 D HA -0.149 4.491 4.640 -0.000 0.000 0.245 6 D C 1.660 177.965 176.300 0.009 0.000 1.102 6 D CA 0.337 54.341 54.000 0.007 0.000 0.981 6 D CB -0.730 40.074 40.800 0.006 0.000 0.877 6 D HN 0.345 nan 8.370 nan 0.000 0.522 7 I N -0.132 120.443 120.570 0.009 0.000 2.335 7 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 7 I C 2.388 178.513 176.117 0.014 0.000 1.129 7 I CA 0.841 62.148 61.300 0.011 0.000 1.402 7 I CB -0.086 37.920 38.000 0.010 0.000 1.069 7 I HN 0.105 nan 8.210 nan 0.000 0.424 8 R N 0.062 120.569 120.500 0.012 0.000 2.081 8 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 8 R C 2.231 178.541 176.300 0.017 0.000 1.131 8 R CA 1.233 57.341 56.100 0.014 0.000 0.960 8 R CB -0.465 29.842 30.300 0.012 0.000 0.856 8 R HN 0.230 nan 8.270 nan 0.000 0.436 9 L N 1.164 122.396 121.223 0.015 0.000 2.046 9 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 9 L C 1.988 178.869 176.870 0.019 0.000 1.077 9 L CA 1.590 56.439 54.840 0.016 0.000 0.747 9 L CB -0.250 41.817 42.059 0.013 0.000 0.896 9 L HN 0.148 nan 8.230 nan 0.000 0.432 10 I N -1.734 118.847 120.570 0.019 0.000 2.226 10 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 10 I C 2.450 178.589 176.117 0.037 0.000 1.100 10 I CA 1.254 62.567 61.300 0.023 0.000 1.374 10 I CB -0.325 37.689 38.000 0.023 0.000 1.057 10 I HN 0.122 nan 8.210 nan 0.000 0.413 11 V N 1.303 121.239 119.914 0.036 0.000 2.343 11 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 11 V C 2.577 178.702 176.094 0.053 0.000 1.051 11 V CA 2.133 64.461 62.300 0.046 0.000 1.036 11 V CB -0.391 31.452 31.823 0.034 0.000 0.654 11 V HN 0.380 nan 8.190 nan 0.000 0.451 12 K N 1.431 121.855 120.400 0.040 0.000 2.026 12 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 12 K C 1.960 178.586 176.600 0.045 0.000 1.048 12 K CA 2.471 58.782 56.287 0.039 0.000 0.929 12 K CB -0.840 31.676 32.500 0.027 0.000 0.713 12 K HN 0.612 nan 8.250 nan 0.000 0.439 13 I N -1.617 118.975 120.570 0.037 0.000 2.756 13 I HA -0.036 4.134 4.170 -0.000 0.000 0.262 13 I C 1.865 178.014 176.117 0.052 0.000 1.225 13 I CA 1.343 62.661 61.300 0.031 0.000 1.472 13 I CB -0.449 37.555 38.000 0.006 0.000 1.094 13 I HN 0.147 nan 8.210 nan 0.000 0.454 14 A N 1.437 124.314 122.820 0.096 0.000 1.902 14 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 14 A C 2.290 180.015 177.584 0.234 0.000 1.181 14 A CA 1.845 54.011 52.037 0.215 0.000 0.623 14 A CB -0.669 18.462 19.000 0.217 0.000 0.818 14 A HN 0.658 nan 8.150 nan 0.000 0.443 15 Q N -0.204 119.681 119.800 0.142 0.000 1.993 15 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 15 Q C 2.120 178.172 176.000 0.087 0.000 0.984 15 Q CA 1.512 57.383 55.803 0.113 0.000 0.837 15 Q CB -0.424 28.355 28.738 0.070 0.000 0.902 15 Q HN 0.618 nan 8.270 nan 0.000 0.423 16 L N -0.329 120.930 121.223 0.060 0.000 1.965 16 L HA -0.297 4.043 4.340 -0.000 0.000 0.226 16 L C 2.496 179.379 176.870 0.022 0.000 1.083 16 L CA 2.195 57.056 54.840 0.036 0.000 0.790 16 L CB -1.009 41.070 42.059 0.033 0.000 0.898 16 L HN 0.351 nan 8.230 nan 0.000 0.439 17 Y N -0.872 119.334 120.300 -0.157 0.000 2.274 17 Y HA -0.280 4.270 4.550 -0.000 0.000 0.290 17 Y C 2.352 178.063 175.900 -0.314 0.000 1.145 17 Y CA 1.646 59.566 58.100 -0.299 0.000 1.203 17 Y CB -0.074 38.083 38.460 -0.505 0.000 0.984 17 Y HN 0.094 nan 8.280 nan 0.000 0.533 18 Y N -0.551 119.826 120.300 0.129 0.000 2.353 18 Y HA 0.033 4.583 4.550 -0.000 0.000 0.294 18 Y C 2.326 178.223 175.900 -0.005 0.000 1.135 18 Y CA 0.863 58.996 58.100 0.056 0.000 1.176 18 Y CB -0.583 37.940 38.460 0.105 0.000 1.124 18 Y HN 0.044 nan 8.280 nan 0.000 0.537 19 E N 0.131 120.425 120.200 0.157 0.000 2.006 19 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 19 E C 1.466 178.079 176.600 0.022 0.000 0.993 19 E CA 1.384 57.828 56.400 0.074 0.000 0.808 19 E CB -0.174 29.563 29.700 0.062 0.000 0.764 19 E HN 0.350 nan 8.360 nan 0.000 0.449 20 Q N 0.427 120.228 119.800 0.003 0.000 2.365 20 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 20 Q C -0.536 175.421 176.000 -0.071 0.000 0.929 20 Q CA 0.117 55.904 55.803 -0.026 0.000 0.948 20 Q CB 0.444 29.171 28.738 -0.018 0.000 1.043 20 Q HN 0.149 nan 8.270 nan 0.000 0.505 21 D N -0.207 120.123 120.400 -0.117 0.000 2.860 21 D HA -0.231 4.408 4.640 -0.000 0.000 0.229 21 D C -0.478 175.678 176.300 -0.239 0.000 1.169 21 D CA 0.970 54.838 54.000 -0.221 0.000 0.737 21 D CB -0.724 39.987 40.800 -0.148 0.000 1.080 21 D HN 0.417 nan 8.370 nan 0.000 0.424 22 M N -0.313 119.177 119.600 -0.183 0.000 2.226 22 M HA 0.057 4.536 4.480 -0.000 0.000 0.324 22 M C 1.247 177.474 176.300 -0.120 0.000 1.112 22 M CA 0.442 55.674 55.300 -0.114 0.000 1.176 22 M CB 0.761 33.334 32.600 -0.046 0.000 1.430 22 M HN -0.221 nan 8.290 nan 0.000 0.462 23 T N 1.179 115.705 114.554 -0.046 0.000 2.868 23 T HA 0.038 4.388 4.350 -0.000 0.000 0.292 23 T C 1.116 175.882 174.700 0.109 0.000 1.028 23 T CA -0.348 61.764 62.100 0.020 0.000 1.059 23 T CB 0.959 69.832 68.868 0.009 0.000 0.991 23 T HN 0.629 nan 8.240 nan 0.000 0.531 24 Q N 0.816 120.721 119.800 0.176 0.000 2.084 24 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 24 Q C 2.590 178.614 176.000 0.039 0.000 0.978 24 Q CA 1.404 57.268 55.803 0.102 0.000 0.844 24 Q CB -0.266 28.494 28.738 0.036 0.000 0.898 24 Q HN 0.812 nan 8.270 nan 0.000 0.426 25 A N 1.082 123.920 122.820 0.030 0.000 1.902 25 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 25 A C 1.979 179.562 177.584 -0.002 0.000 1.181 25 A CA 1.416 53.455 52.037 0.005 0.000 0.623 25 A CB -0.457 18.544 19.000 0.000 0.000 0.818 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 Q N -0.396 119.407 119.800 0.004 0.000 2.084 26 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 26 Q C 2.096 178.096 176.000 -0.001 0.000 0.978 26 Q CA 1.570 57.371 55.803 -0.003 0.000 0.844 26 Q CB -0.387 28.348 28.738 -0.005 0.000 0.898 26 Q HN 0.758 nan 8.270 nan 0.000 0.426 27 I N 0.669 121.246 120.570 0.011 0.000 2.226 27 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 27 I C 2.470 178.587 176.117 0.001 0.000 1.100 27 I CA 1.001 62.307 61.300 0.011 0.000 1.374 27 I CB -0.662 37.352 38.000 0.024 0.000 1.057 27 I HN 0.134 nan 8.210 nan 0.000 0.413 28 A N 1.327 124.145 122.820 -0.004 0.000 1.902 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 28 A C 2.449 180.017 177.584 -0.026 0.000 1.181 28 A CA 1.397 53.426 52.037 -0.015 0.000 0.623 28 A CB -0.567 18.419 19.000 -0.023 0.000 0.818 28 A HN 0.331 nan 8.150 nan 0.000 0.443 29 R N -0.664 119.818 120.500 -0.029 0.000 2.081 29 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 29 R C 2.280 178.566 176.300 -0.023 0.000 1.131 29 R CA 1.539 57.617 56.100 -0.035 0.000 0.960 29 R CB -0.333 29.948 30.300 -0.031 0.000 0.856 29 R HN 0.804 nan 8.270 nan 0.000 0.436 30 E N 1.067 121.259 120.200 -0.014 0.000 2.110 30 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 30 E C 1.474 178.071 176.600 -0.005 0.000 0.988 30 E CA 0.952 57.347 56.400 -0.008 0.000 0.804 30 E CB 0.094 29.792 29.700 -0.004 0.000 0.745 30 E HN 0.284 nan 8.360 nan 0.000 0.458 31 L N -0.736 120.485 121.223 -0.003 0.000 2.607 31 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 31 L C 1.525 178.398 176.870 0.004 0.000 1.123 31 L CA 0.266 55.108 54.840 0.003 0.000 0.890 31 L CB 0.320 42.384 42.059 0.008 0.000 1.103 31 L HN 0.432 nan 8.230 nan 0.000 0.468 32 G N 0.978 109.774 108.800 -0.007 0.000 2.205 32 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.269 32 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.269 32 G C 0.291 175.197 174.900 0.011 0.000 0.977 32 G CA 0.125 45.219 45.100 -0.010 0.000 0.652 32 G HN 0.206 nan 8.290 nan 0.000 0.539 33 I N 0.033 120.617 120.570 0.023 0.000 2.710 33 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 33 I C 1.579 177.738 176.117 0.070 0.000 1.181 33 I CA -0.842 60.495 61.300 0.062 0.000 1.430 33 I CB 0.209 38.235 38.000 0.043 0.000 1.367 33 I HN 0.189 nan 8.210 nan 0.000 0.577 34 Y N 5.938 126.233 120.300 -0.008 0.000 2.821 34 Y HA -0.286 4.264 4.550 -0.000 0.000 0.300 34 Y C 1.989 177.882 175.900 -0.011 0.000 1.162 34 Y CA 1.405 59.500 58.100 -0.008 0.000 1.424 34 Y CB -0.292 38.163 38.460 -0.008 0.000 0.972 34 Y HN 0.686 nan 8.280 nan 0.000 0.561 35 R N -1.870 118.675 120.500 0.074 0.000 1.384 35 R HA -0.362 3.978 4.340 -0.000 0.000 0.053 35 R C 1.304 177.627 176.300 0.038 0.000 0.951 35 R CA 2.300 58.420 56.100 0.035 0.000 1.970 35 R CB -2.045 28.258 30.300 0.005 0.000 0.294 35 R HN 0.217 nan 8.270 nan 0.000 0.723 36 T N 0.173 114.772 114.554 0.075 0.000 2.803 36 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 36 T C 1.469 176.186 174.700 0.028 0.000 1.052 36 T CA 1.833 63.961 62.100 0.047 0.000 1.136 36 T CB -0.379 68.529 68.868 0.066 0.000 0.864 36 T HN 0.575 nan 8.240 nan 0.000 0.467 37 T N 2.281 116.865 114.554 0.050 0.000 2.788 37 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 37 T C 1.863 176.565 174.700 0.003 0.000 1.044 37 T CA 0.734 62.851 62.100 0.028 0.000 1.139 37 T CB -0.254 68.644 68.868 0.051 0.000 0.867 37 T HN 0.236 nan 8.240 nan 0.000 0.454 38 I N 1.893 122.462 120.570 -0.002 0.000 2.179 38 I HA -0.111 4.058 4.170 -0.000 0.000 0.242 38 I C 2.581 178.651 176.117 -0.079 0.000 1.088 38 I CA 1.255 62.532 61.300 -0.038 0.000 1.357 38 I CB -1.749 36.225 38.000 -0.042 0.000 1.051 38 I HN 0.193 nan 8.210 nan 0.000 0.409 39 S N 0.590 116.246 115.700 -0.073 0.000 2.368 39 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 39 S C 2.098 176.656 174.600 -0.071 0.000 1.030 39 S CA 1.039 59.180 58.200 -0.099 0.000 0.999 39 S CB -0.426 62.735 63.200 -0.065 0.000 0.844 39 S HN 0.392 nan 8.310 nan 0.000 0.459 40 R N 1.042 121.518 120.500 -0.039 0.000 2.083 40 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 40 R C 2.189 178.473 176.300 -0.026 0.000 1.137 40 R CA 1.257 57.341 56.100 -0.026 0.000 0.951 40 R CB -0.434 29.858 30.300 -0.014 0.000 0.851 40 R HN 0.384 nan 8.270 nan 0.000 0.434 41 L N 0.482 121.688 121.223 -0.028 0.000 2.093 41 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 41 L C 2.467 179.324 176.870 -0.022 0.000 1.085 41 L CA 0.964 55.793 54.840 -0.020 0.000 0.755 41 L CB -0.361 41.688 42.059 -0.015 0.000 0.904 41 L HN 0.290 nan 8.230 nan 0.000 0.435 42 L N -0.125 121.060 121.223 -0.063 0.000 2.046 42 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 42 L C 2.693 179.560 176.870 -0.007 0.000 1.077 42 L CA 1.255 56.055 54.840 -0.067 0.000 0.747 42 L CB -0.342 41.573 42.059 -0.241 0.000 0.896 42 L HN 0.214 nan 8.230 nan 0.000 0.432 43 K N 0.349 120.732 120.400 -0.027 0.000 2.026 43 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 43 K C 2.257 178.863 176.600 0.010 0.000 1.048 43 K CA 1.370 57.655 56.287 -0.003 0.000 0.929 43 K CB -0.133 32.359 32.500 -0.013 0.000 0.713 43 K HN 0.017 nan 8.250 nan 0.000 0.439 44 R N -0.624 119.879 120.500 0.005 0.000 2.081 44 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 44 R C 2.198 178.507 176.300 0.016 0.000 1.131 44 R CA 1.680 57.785 56.100 0.008 0.000 0.960 44 R CB -0.664 29.639 30.300 0.004 0.000 0.856 44 R HN 0.407 nan 8.270 nan 0.000 0.436 45 G N 0.040 108.857 108.800 0.027 0.000 2.470 45 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.220 45 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.220 45 G C 1.518 176.434 174.900 0.027 0.000 1.121 45 G CA 0.640 45.761 45.100 0.035 0.000 0.766 45 G HN 0.260 nan 8.290 nan 0.000 0.553 46 R N 0.447 120.964 120.500 0.029 0.000 2.080 46 R HA 0.100 4.440 4.340 -0.000 0.000 0.222 46 R C 2.483 178.784 176.300 0.002 0.000 1.107 46 R CA 1.273 57.378 56.100 0.009 0.000 0.980 46 R CB -0.186 30.128 30.300 0.023 0.000 0.879 46 R HN 0.441 nan 8.270 nan 0.000 0.439 47 E N 0.194 120.399 120.200 0.008 0.000 2.107 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 47 E C 1.218 177.821 176.600 0.004 0.000 0.982 47 E CA 0.800 57.204 56.400 0.006 0.000 0.809 47 E CB 0.046 29.751 29.700 0.008 0.000 0.756 47 E HN 0.484 nan 8.360 nan 0.000 0.459 48 Q N 0.264 120.067 119.800 0.005 0.000 2.329 48 Q HA 0.107 4.446 4.340 -0.000 0.000 0.208 48 Q C 0.693 176.694 176.000 0.001 0.000 0.934 48 Q CA 0.354 56.159 55.803 0.004 0.000 0.951 48 Q CB 0.485 29.226 28.738 0.005 0.000 1.017 48 Q HN 0.374 nan 8.270 nan 0.000 0.490 49 G N 1.547 110.346 108.800 -0.002 0.000 2.233 49 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.270 49 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.270 49 G C 0.635 175.532 174.900 -0.006 0.000 1.011 49 G CA 0.558 45.654 45.100 -0.006 0.000 0.762 49 G HN 0.473 nan 8.290 nan 0.000 0.511 50 I N -1.358 119.211 120.570 -0.001 0.000 2.353 50 I HA 0.100 4.270 4.170 -0.000 0.000 0.248 50 I C 1.132 177.246 176.117 -0.004 0.000 1.119 50 I CA 0.928 62.229 61.300 0.003 0.000 1.417 50 I CB 0.114 38.121 38.000 0.013 0.000 1.078 50 I HN 0.133 nan 8.210 nan 0.000 0.421 51 V N 0.380 120.285 119.914 -0.014 0.000 2.638 51 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 51 V C -0.631 175.419 176.094 -0.074 0.000 1.052 51 V CA -0.442 61.831 62.300 -0.045 0.000 0.885 51 V CB 2.060 33.856 31.823 -0.045 0.000 0.999 51 V HN 0.313 nan 8.190 nan 0.000 0.424 52 T N 3.684 118.186 114.554 -0.088 0.000 2.890 52 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 52 T C -0.776 173.857 174.700 -0.112 0.000 0.993 52 T CA -0.437 61.613 62.100 -0.084 0.000 0.979 52 T CB 1.043 69.882 68.868 -0.049 0.000 0.967 52 T HN 0.319 nan 8.240 nan 0.000 0.441 53 I N 2.738 123.230 120.570 -0.130 0.000 2.385 53 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 53 I C 0.308 176.370 176.117 -0.093 0.000 0.988 53 I CA -0.967 60.251 61.300 -0.137 0.000 1.265 53 I CB 1.575 39.469 38.000 -0.176 0.000 1.388 53 I HN 0.923 nan 8.210 nan 0.000 0.480 54 A N 7.552 130.318 122.820 -0.091 0.000 2.343 54 A HA 0.712 5.032 4.320 -0.000 0.000 0.308 54 A C -0.684 176.823 177.584 -0.129 0.000 1.092 54 A CA -0.440 51.546 52.037 -0.086 0.000 0.751 54 A CB 0.740 19.709 19.000 -0.052 0.000 1.203 54 A HN 0.672 nan 8.150 nan 0.000 0.452 55 I N 2.981 123.420 120.570 -0.219 0.000 2.307 55 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 55 I C 0.204 176.073 176.117 -0.414 0.000 1.054 55 I CA -0.632 60.442 61.300 -0.376 0.000 1.218 55 I CB 0.890 38.499 38.000 -0.652 0.000 1.398 55 I HN 0.666 nan 8.210 nan 0.000 0.475 56 N N 5.771 124.369 118.700 -0.170 0.000 2.399 56 N HA -0.063 4.677 4.740 -0.000 0.000 0.284 56 N C 0.567 176.069 175.510 -0.014 0.000 1.283 56 N CA 0.728 53.763 53.050 -0.024 0.000 0.972 56 N CB 0.101 38.667 38.487 0.131 0.000 1.328 56 N HN 0.384 nan 8.380 nan 0.000 0.486 57 Y N 0.802 121.151 120.300 0.081 0.000 2.263 57 Y HA -0.072 4.477 4.550 -0.000 0.000 0.292 57 Y C 1.049 177.000 175.900 0.085 0.000 1.130 57 Y CA 0.538 58.680 58.100 0.070 0.000 1.179 57 Y CB 0.401 38.889 38.460 0.047 0.000 0.998 57 Y HN 0.432 nan 8.280 nan 0.000 0.532 58 D N -0.909 119.632 120.400 0.235 0.000 2.352 58 D HA -0.080 4.560 4.640 -0.000 0.000 0.236 58 D C 1.121 177.498 176.300 0.128 0.000 1.148 58 D CA 0.140 54.230 54.000 0.151 0.000 0.844 58 D CB -0.561 40.297 40.800 0.097 0.000 0.933 58 D HN 0.375 nan 8.370 nan 0.000 0.507 59 Y N 1.312 121.647 120.300 0.058 0.000 2.241 59 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 59 Y C 1.870 177.800 175.900 0.050 0.000 1.166 59 Y CA 1.551 59.674 58.100 0.038 0.000 1.203 59 Y CB 0.054 38.533 38.460 0.030 0.000 0.977 59 Y HN -0.043 nan 8.280 nan 0.000 0.529 60 N N -0.294 118.497 118.700 0.151 0.000 2.197 60 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 60 N C 1.552 177.101 175.510 0.065 0.000 1.030 60 N CA 1.616 54.728 53.050 0.103 0.000 0.851 60 N CB -0.081 38.476 38.487 0.116 0.000 1.003 60 N HN 0.334 nan 8.380 nan 0.000 0.430 61 E N 0.174 120.415 120.200 0.068 0.000 2.072 61 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 61 E C 1.518 178.189 176.600 0.119 0.000 0.985 61 E CA 0.893 57.361 56.400 0.112 0.000 0.801 61 E CB -0.230 29.517 29.700 0.080 0.000 0.750 61 E HN 0.320 nan 8.360 nan 0.000 0.452 62 N N 0.448 119.159 118.700 0.018 0.000 2.094 62 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 62 N C 1.564 177.029 175.510 -0.075 0.000 1.023 62 N CA 0.744 53.767 53.050 -0.046 0.000 0.857 62 N CB -0.333 38.080 38.487 -0.124 0.000 1.013 62 N HN 0.111 nan 8.380 nan 0.000 0.426 63 L N -0.552 120.598 121.223 -0.120 0.000 2.056 63 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 63 L C 2.021 178.897 176.870 0.011 0.000 1.078 63 L CA 1.414 56.175 54.840 -0.132 0.000 0.749 63 L CB -1.168 40.752 42.059 -0.232 0.000 0.901 63 L HN 0.285 nan 8.230 nan 0.000 0.433 64 W N 0.171 121.421 121.300 -0.082 0.000 2.355 64 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 64 W C 2.336 178.835 176.519 -0.034 0.000 1.206 64 W CA 2.032 59.351 57.345 -0.043 0.000 1.284 64 W CB -0.360 29.085 29.460 -0.026 0.000 1.145 64 W HN 0.122 nan 8.180 nan 0.000 0.502 65 L N 0.471 121.723 121.223 0.048 0.000 2.127 65 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 65 L C 2.365 179.137 176.870 -0.164 0.000 1.089 65 L CA 1.790 56.567 54.840 -0.104 0.000 0.757 65 L CB -0.810 41.269 42.059 0.034 0.000 0.899 65 L HN 0.079 nan 8.230 nan 0.000 0.434 66 E N -0.431 119.694 120.200 -0.126 0.000 2.072 66 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 66 E C 2.251 178.766 176.600 -0.142 0.000 0.985 66 E CA 1.053 57.383 56.400 -0.116 0.000 0.801 66 E CB -0.037 29.601 29.700 -0.103 0.000 0.750 66 E HN 0.583 nan 8.360 nan 0.000 0.452 67 Q N 0.223 119.905 119.800 -0.198 0.000 2.123 67 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 67 Q C 2.126 177.961 176.000 -0.274 0.000 0.966 67 Q CA 0.910 56.590 55.803 -0.206 0.000 0.845 67 Q CB 0.007 28.626 28.738 -0.197 0.000 0.907 67 Q HN 0.105 nan 8.270 nan 0.000 0.439 68 Q N 0.695 120.227 119.800 -0.447 0.000 2.084 68 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 68 Q C 1.954 177.832 176.000 -0.203 0.000 0.978 68 Q CA 1.207 56.754 55.803 -0.428 0.000 0.844 68 Q CB -0.124 28.221 28.738 -0.655 0.000 0.898 68 Q HN 0.338 nan 8.270 nan 0.000 0.426 69 L N -0.011 121.147 121.223 -0.108 0.000 2.012 69 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 69 L C 2.155 179.091 176.870 0.110 0.000 1.073 69 L CA 1.490 56.385 54.840 0.091 0.000 0.748 69 L CB -0.428 41.660 42.059 0.049 0.000 0.891 69 L HN 0.204 nan 8.230 nan 0.000 0.431 70 K N -0.427 119.971 120.400 -0.004 0.000 2.063 70 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 70 K C 2.201 178.786 176.600 -0.025 0.000 1.048 70 K CA 1.513 57.797 56.287 -0.004 0.000 0.928 70 K CB -0.136 32.342 32.500 -0.037 0.000 0.713 70 K HN 0.299 nan 8.250 nan 0.000 0.442 71 Q N 0.793 120.541 119.800 -0.086 0.000 2.049 71 Q HA -0.162 4.177 4.340 -0.000 0.000 0.198 71 Q C 2.124 178.026 176.000 -0.163 0.000 0.971 71 Q CA 1.465 57.199 55.803 -0.115 0.000 0.833 71 Q CB 0.099 28.750 28.738 -0.145 0.000 0.896 71 Q HN 0.143 nan 8.270 nan 0.000 0.434 72 K N -0.595 119.649 120.400 -0.260 0.000 2.057 72 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 72 K C 1.051 177.278 176.600 -0.622 0.000 1.049 72 K CA 1.473 57.441 56.287 -0.532 0.000 0.931 72 K CB 0.048 32.044 32.500 -0.841 0.000 0.714 72 K HN 0.152 nan 8.250 nan 0.000 0.440 73 F N -0.781 119.134 119.950 -0.059 0.000 2.682 73 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 73 F C 0.928 176.696 175.800 -0.054 0.000 1.093 73 F CA 0.034 58.002 58.000 -0.053 0.000 1.244 73 F CB 1.136 40.092 39.000 -0.074 0.000 1.052 73 F HN 0.139 nan 8.300 nan 0.000 0.573 74 G N 2.260 111.098 108.800 0.064 0.000 2.314 74 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 74 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 74 G C -0.069 174.856 174.900 0.042 0.000 1.059 74 G CA -0.247 44.870 45.100 0.028 0.000 0.982 74 G HN 0.298 nan 8.290 nan 0.000 0.505 75 L N -0.750 120.507 121.223 0.057 0.000 2.397 75 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 75 L C 1.992 178.880 176.870 0.030 0.000 1.148 75 L CA -0.534 54.327 54.840 0.035 0.000 0.825 75 L CB 0.637 42.711 42.059 0.025 0.000 1.117 75 L HN 0.148 nan 8.230 nan 0.000 0.456 76 K N 1.252 121.680 120.400 0.048 0.000 2.026 76 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 76 K C 0.072 176.706 176.600 0.056 0.000 1.048 76 K CA 1.264 57.599 56.287 0.080 0.000 0.929 76 K CB 0.152 32.761 32.500 0.183 0.000 0.713 76 K HN 0.566 nan 8.250 nan 0.000 0.439 77 E N -1.481 118.735 120.200 0.028 0.000 2.413 77 E HA 0.565 4.914 4.350 -0.000 0.000 0.277 77 E C -1.603 174.974 176.600 -0.038 0.000 0.958 77 E CA -0.677 55.712 56.400 -0.019 0.000 0.779 77 E CB 2.412 32.072 29.700 -0.066 0.000 1.278 77 E HN 0.122 nan 8.360 nan 0.000 0.456 78 A N 0.700 123.490 122.820 -0.050 0.000 2.540 78 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 78 A C -1.327 176.218 177.584 -0.065 0.000 1.056 78 A CA -0.646 51.357 52.037 -0.057 0.000 0.700 78 A CB 1.465 20.434 19.000 -0.051 0.000 1.280 78 A HN 0.398 nan 8.150 nan 0.000 0.398 79 V N 0.727 120.601 119.914 -0.066 0.000 2.656 79 V HA 0.887 5.007 4.120 -0.000 0.000 0.307 79 V C -1.385 174.661 176.094 -0.080 0.000 1.051 79 V CA -0.561 61.695 62.300 -0.074 0.000 0.893 79 V CB 1.703 33.499 31.823 -0.045 0.000 0.999 79 V HN 1.024 nan 8.190 nan 0.000 0.426 80 V N 6.078 125.926 119.914 -0.110 0.000 2.380 80 V HA 0.808 4.928 4.120 -0.000 0.000 0.286 80 V C 0.651 176.661 176.094 -0.139 0.000 1.015 80 V CA 0.134 62.378 62.300 -0.095 0.000 0.834 80 V CB 1.066 32.846 31.823 -0.071 0.000 1.009 80 V HN 1.353 nan 8.190 nan 0.000 0.428 81 A N 4.072 126.827 122.820 -0.107 0.000 2.293 81 A HA 0.922 5.242 4.320 -0.000 0.000 0.302 81 A C 0.282 177.840 177.584 -0.042 0.000 1.119 81 A CA -0.111 51.860 52.037 -0.111 0.000 0.823 81 A CB 1.143 20.142 19.000 -0.002 0.000 1.097 81 A HN 1.166 nan 8.150 nan 0.000 0.491 82 S N 0.116 115.805 115.700 -0.019 0.000 2.546 82 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 82 S C -0.799 173.828 174.600 0.044 0.000 1.121 82 S CA -0.049 58.160 58.200 0.015 0.000 0.887 82 S CB 1.625 64.834 63.200 0.015 0.000 1.094 82 S HN 1.767 nan 8.310 nan 0.000 0.474 83 S N 1.260 116.988 115.700 0.047 0.000 2.614 83 S HA 0.408 4.877 4.470 -0.000 0.000 0.275 83 S C -0.258 174.372 174.600 0.050 0.000 1.161 83 S CA -0.557 57.678 58.200 0.057 0.000 0.969 83 S CB 1.409 64.642 63.200 0.056 0.000 1.059 83 S HN 0.695 nan 8.310 nan 0.000 0.482 84 D N 3.618 124.052 120.400 0.058 0.000 2.104 84 D HA 0.073 4.712 4.640 -0.000 0.000 0.194 84 D C 1.366 177.688 176.300 0.037 0.000 0.994 84 D CA 1.538 55.565 54.000 0.046 0.000 0.830 84 D CB -0.492 40.340 40.800 0.053 0.000 0.959 84 D HN 0.745 nan 8.370 nan 0.000 0.452 85 G N 0.721 109.544 108.800 0.039 0.000 2.209 85 G HA2 0.006 3.966 3.960 -0.000 0.000 0.271 85 G HA3 0.006 3.966 3.960 -0.000 0.000 0.271 85 G C 0.464 175.381 174.900 0.029 0.000 1.111 85 G CA -0.159 44.960 45.100 0.032 0.000 1.092 85 G HN 0.287 nan 8.290 nan 0.000 0.416 86 L N 2.973 124.210 121.223 0.024 0.000 2.682 86 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 86 L C 0.818 177.700 176.870 0.020 0.000 1.178 86 L CA -0.546 54.306 54.840 0.021 0.000 0.970 86 L CB -0.144 41.925 42.059 0.016 0.000 1.179 86 L HN 0.441 nan 8.230 nan 0.000 0.435 87 L N -0.386 120.851 121.223 0.023 0.000 2.331 87 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 87 L C 1.412 178.297 176.870 0.026 0.000 1.106 87 L CA 0.560 55.414 54.840 0.023 0.000 0.824 87 L CB 1.091 43.165 42.059 0.025 0.000 1.142 87 L HN 0.238 nan 8.230 nan 0.000 0.443 88 E N 2.266 122.480 120.200 0.025 0.000 2.110 88 E HA -0.280 4.069 4.350 -0.000 0.000 0.193 88 E C 1.225 177.844 176.600 0.032 0.000 0.988 88 E CA 1.554 57.969 56.400 0.026 0.000 0.804 88 E CB 0.185 29.899 29.700 0.023 0.000 0.745 88 E HN 0.856 nan 8.360 nan 0.000 0.458 89 E N 0.489 120.711 120.200 0.037 0.000 2.333 89 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 89 E C 1.465 178.091 176.600 0.043 0.000 1.007 89 E CA 1.164 57.592 56.400 0.046 0.000 0.845 89 E CB 0.126 29.858 29.700 0.053 0.000 0.766 89 E HN 0.441 nan 8.360 nan 0.000 0.507 90 E N -0.546 119.677 120.200 0.038 0.000 2.170 90 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 90 E C 1.913 178.538 176.600 0.042 0.000 0.981 90 E CA 0.428 56.852 56.400 0.039 0.000 0.830 90 E CB 0.037 29.759 29.700 0.036 0.000 0.775 90 E HN 0.240 nan 8.360 nan 0.000 0.470 91 Q N 0.536 120.359 119.800 0.037 0.000 2.096 91 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 91 Q C 2.301 178.324 176.000 0.039 0.000 0.982 91 Q CA 0.985 56.810 55.803 0.036 0.000 0.850 91 Q CB -0.261 28.493 28.738 0.026 0.000 0.901 91 Q HN 0.234 nan 8.270 nan 0.000 0.422 92 L N 0.692 121.937 121.223 0.037 0.000 2.017 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 92 L C 2.401 179.300 176.870 0.048 0.000 1.073 92 L CA 1.737 56.600 54.840 0.040 0.000 0.745 92 L CB -0.886 41.199 42.059 0.042 0.000 0.894 92 L HN 0.085 nan 8.230 nan 0.000 0.432 93 S N -0.470 115.260 115.700 0.049 0.000 2.382 93 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 93 S C 2.183 176.817 174.600 0.057 0.000 1.027 93 S CA 0.969 59.197 58.200 0.046 0.000 0.991 93 S CB -0.668 62.555 63.200 0.039 0.000 0.823 93 S HN 0.498 nan 8.310 nan 0.000 0.469 94 A N 2.531 125.396 122.820 0.075 0.000 1.873 94 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 94 A C 2.250 179.942 177.584 0.180 0.000 1.193 94 A CA 1.967 54.080 52.037 0.127 0.000 0.629 94 A CB -0.760 18.300 19.000 0.101 0.000 0.826 94 A HN 0.519 nan 8.150 nan 0.000 0.447 95 M N -0.776 118.888 119.600 0.108 0.000 2.099 95 M HA -0.026 4.453 4.480 -0.000 0.000 0.262 95 M C 2.400 178.753 176.300 0.088 0.000 1.067 95 M CA 1.351 56.707 55.300 0.094 0.000 1.124 95 M CB -1.000 31.627 32.600 0.043 0.000 1.353 95 M HN 0.464 nan 8.290 nan 0.000 0.410 96 G N 0.607 109.443 108.800 0.061 0.000 2.553 96 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 96 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 96 G C 1.423 176.338 174.900 0.025 0.000 1.195 96 G CA 1.064 46.191 45.100 0.044 0.000 0.779 96 G HN 0.509 nan 8.290 nan 0.000 0.577 97 Q N -0.621 119.177 119.800 -0.003 0.000 2.045 97 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 97 Q C 2.394 178.317 176.000 -0.129 0.000 0.991 97 Q CA 1.899 57.644 55.803 -0.097 0.000 0.851 97 Q CB -0.255 28.370 28.738 -0.188 0.000 0.911 97 Q HN 0.736 nan 8.270 nan 0.000 0.418 98 H N -1.024 118.048 119.070 0.003 0.000 2.363 98 H HA -0.012 4.543 4.556 -0.000 0.000 0.301 98 H C 2.146 177.465 175.328 -0.014 0.000 1.074 98 H CA 1.103 57.148 56.048 -0.004 0.000 1.354 98 H CB -0.428 29.331 29.762 -0.005 0.000 1.397 98 H HN 0.386 nan 8.280 nan 0.000 0.516 99 G N 0.607 109.469 108.800 0.104 0.000 2.513 99 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 99 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 99 G C 1.933 176.843 174.900 0.016 0.000 1.160 99 G CA 1.172 46.295 45.100 0.039 0.000 0.767 99 G HN 0.523 nan 8.290 nan 0.000 0.571 100 A N 0.569 123.398 122.820 0.016 0.000 1.883 100 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 100 A C 2.492 180.074 177.584 -0.004 0.000 1.186 100 A CA 1.544 53.585 52.037 0.007 0.000 0.624 100 A CB -0.518 18.483 19.000 0.001 0.000 0.822 100 A HN 0.373 nan 8.150 nan 0.000 0.444 101 L N -1.214 120.003 121.223 -0.010 0.000 1.989 101 L HA -0.224 4.115 4.340 -0.000 0.000 0.211 101 L C 2.607 179.471 176.870 -0.010 0.000 1.071 101 L CA 1.570 56.405 54.840 -0.009 0.000 0.749 101 L CB -0.647 41.410 42.059 -0.003 0.000 0.890 101 L HN 0.505 nan 8.230 nan 0.000 0.431 102 L N -0.413 120.805 121.223 -0.009 0.000 2.013 102 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 102 L C 2.371 179.192 176.870 -0.080 0.000 1.073 102 L CA 1.780 56.592 54.840 -0.047 0.000 0.753 102 L CB -0.411 41.615 42.059 -0.055 0.000 0.890 102 L HN -0.047 nan 8.230 nan 0.000 0.432 103 V N -0.342 119.537 119.914 -0.059 0.000 2.358 103 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 103 V C 2.333 178.404 176.094 -0.039 0.000 1.047 103 V CA 1.892 64.155 62.300 -0.062 0.000 1.035 103 V CB -0.791 31.017 31.823 -0.025 0.000 0.658 103 V HN 0.557 nan 8.190 nan 0.000 0.452 104 D N 0.718 121.106 120.400 -0.019 0.000 2.123 104 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 104 D C 2.307 178.600 176.300 -0.011 0.000 0.992 104 D CA 1.697 55.693 54.000 -0.006 0.000 0.833 104 D CB -0.129 40.669 40.800 -0.003 0.000 0.954 104 D HN 0.582 nan 8.370 nan 0.000 0.455 105 R N -0.572 119.914 120.500 -0.023 0.000 2.236 105 R HA 0.030 4.369 4.340 -0.000 0.000 0.208 105 R C 1.589 177.872 176.300 -0.028 0.000 1.036 105 R CA 0.442 56.531 56.100 -0.019 0.000 1.001 105 R CB -0.214 30.076 30.300 -0.016 0.000 0.896 105 R HN 0.156 nan 8.270 nan 0.000 0.464 106 L N 0.943 122.124 121.223 -0.070 0.000 2.209 106 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 106 L C 0.610 177.494 176.870 0.023 0.000 1.094 106 L CA 0.731 55.510 54.840 -0.102 0.000 0.790 106 L CB -0.392 41.450 42.059 -0.362 0.000 0.932 106 L HN 0.091 nan 8.230 nan 0.000 0.447 107 L N -0.098 121.137 121.223 0.019 0.000 2.506 107 L HA -0.025 4.315 4.340 -0.000 0.000 0.281 107 L C 0.208 177.117 176.870 0.065 0.000 1.228 107 L CA 1.018 55.891 54.840 0.055 0.000 0.850 107 L CB 0.063 42.147 42.059 0.041 0.000 1.110 107 L HN 0.168 nan 8.230 nan 0.000 0.496 108 E N 3.234 123.478 120.200 0.073 0.000 2.292 108 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 108 E C -2.410 174.223 176.600 0.054 0.000 0.881 108 E CA -2.104 54.332 56.400 0.061 0.000 0.754 108 E CB 1.488 31.227 29.700 0.065 0.000 1.201 108 E HN 0.292 nan 8.360 nan 0.000 0.425 109 P HA -0.152 nan 4.420 nan 0.000 0.260 109 P C 0.657 177.985 177.300 0.048 0.000 1.147 109 P CA 1.673 64.799 63.100 0.043 0.000 0.758 109 P CB 0.245 31.966 31.700 0.035 0.000 0.744 110 G N 1.873 110.706 108.800 0.055 0.000 2.175 110 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 110 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 110 G C 0.083 175.029 174.900 0.075 0.000 0.982 110 G CA -0.229 44.908 45.100 0.063 0.000 0.641 110 G HN 0.509 nan 8.290 nan 0.000 0.527 111 D N 0.260 120.704 120.400 0.075 0.000 2.423 111 D HA 0.367 5.007 4.640 -0.000 0.000 0.238 111 D C 1.006 177.368 176.300 0.104 0.000 1.142 111 D CA 0.250 54.299 54.000 0.081 0.000 0.884 111 D CB 0.558 41.403 40.800 0.075 0.000 1.199 111 D HN 0.318 nan 8.370 nan 0.000 0.438 112 I N 3.727 124.365 120.570 0.112 0.000 2.307 112 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 112 I C 0.016 176.185 176.117 0.088 0.000 1.021 112 I CA -0.607 60.777 61.300 0.140 0.000 1.224 112 I CB 0.724 38.846 38.000 0.202 0.000 1.376 112 I HN 0.051 nan 8.210 nan 0.000 0.470 113 I N 5.542 126.155 120.570 0.072 0.000 2.342 113 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 113 I C 0.797 176.855 176.117 -0.100 0.000 1.010 113 I CA -0.072 61.184 61.300 -0.073 0.000 1.308 113 I CB 1.197 39.142 38.000 -0.092 0.000 1.400 113 I HN 0.524 nan 8.210 nan 0.000 0.488 114 G N 5.915 114.573 108.800 -0.237 0.000 2.388 114 G HA2 0.679 4.639 3.960 -0.000 0.000 0.330 114 G HA3 0.679 4.639 3.960 -0.000 0.000 0.330 114 G C -1.267 173.384 174.900 -0.415 0.000 1.142 114 G CA -0.309 44.718 45.100 -0.121 0.000 0.908 114 G HN 0.378 nan 8.290 nan 0.000 0.473 115 F N 0.356 120.339 119.950 0.055 0.000 2.563 115 F HA 0.638 5.164 4.527 -0.000 0.000 0.316 115 F C 0.660 176.471 175.800 0.017 0.000 1.076 115 F CA -0.706 57.315 58.000 0.035 0.000 0.921 115 F CB 2.685 41.727 39.000 0.070 0.000 1.209 115 F HN 0.536 nan 8.300 nan 0.000 0.462 116 S N 2.389 118.158 115.700 0.116 0.000 2.748 116 S HA 0.536 5.006 4.470 -0.000 0.000 0.299 116 S C -0.769 173.880 174.600 0.081 0.000 1.119 116 S CA -0.722 57.468 58.200 -0.016 0.000 0.997 116 S CB 0.704 63.742 63.200 -0.271 0.000 1.223 116 S HN 0.655 nan 8.310 nan 0.000 0.541 117 W N 0.148 121.497 121.300 0.082 0.000 2.353 117 W HA 0.661 5.321 4.660 -0.000 0.000 0.377 117 W C 0.115 176.676 176.519 0.070 0.000 1.375 117 W CA -0.384 57.019 57.345 0.097 0.000 1.503 117 W CB -0.631 28.881 29.460 0.085 0.000 1.345 117 W HN 1.172 nan 8.180 nan 0.000 0.683 118 G N 0.444 109.611 108.800 0.611 0.000 2.570 118 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.686 118 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.686 118 G C 0.232 175.124 174.900 -0.014 0.000 1.257 118 G CA -0.275 45.047 45.100 0.370 0.000 0.846 118 G HN 0.648 nan 8.290 nan 0.000 0.627 119 R N 0.259 120.534 120.500 -0.374 0.000 2.140 119 R HA -0.148 4.192 4.340 -0.000 0.000 0.250 119 R C 3.180 179.459 176.300 -0.035 0.000 1.150 119 R CA 3.233 59.127 56.100 -0.342 0.000 0.966 119 R CB -0.410 29.712 30.300 -0.296 0.000 0.869 119 R HN 0.966 nan 8.270 nan 0.000 0.445 120 A N 0.017 122.816 122.820 -0.035 0.000 1.854 120 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 120 A C 2.320 179.922 177.584 0.029 0.000 1.192 120 A CA 1.268 53.301 52.037 -0.007 0.000 0.611 120 A CB -0.526 18.448 19.000 -0.043 0.000 0.832 120 A HN 0.121 nan 8.150 nan 0.000 0.442 121 V N 0.565 120.497 119.914 0.030 0.000 2.469 121 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 121 V C 2.644 178.817 176.094 0.131 0.000 1.064 121 V CA 2.351 64.698 62.300 0.078 0.000 1.066 121 V CB -0.983 30.896 31.823 0.094 0.000 0.667 121 V HN 0.707 nan 8.190 nan 0.000 0.461 122 R N 1.246 121.839 120.500 0.155 0.000 2.081 122 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 122 R C 2.581 178.961 176.300 0.133 0.000 1.131 122 R CA 2.019 58.227 56.100 0.180 0.000 0.960 122 R CB -0.469 30.009 30.300 0.296 0.000 0.856 122 R HN 0.655 nan 8.270 nan 0.000 0.436 123 S N 0.547 116.316 115.700 0.115 0.000 2.368 123 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 123 S C 2.077 176.719 174.600 0.069 0.000 1.030 123 S CA 1.211 59.463 58.200 0.086 0.000 0.999 123 S CB -0.615 62.628 63.200 0.072 0.000 0.844 123 S HN 0.443 nan 8.310 nan 0.000 0.459 124 L N 1.226 122.492 121.223 0.072 0.000 2.042 124 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 124 L C 2.557 179.472 176.870 0.075 0.000 1.076 124 L CA 1.537 56.417 54.840 0.066 0.000 0.749 124 L CB -0.376 41.725 42.059 0.070 0.000 0.893 124 L HN 0.262 nan 8.230 nan 0.000 0.432 125 V N -0.592 119.380 119.914 0.096 0.000 2.307 125 V HA -0.240 3.879 4.120 -0.000 0.000 0.245 125 V C 2.470 178.586 176.094 0.037 0.000 1.045 125 V CA 1.698 64.043 62.300 0.075 0.000 1.024 125 V CB -0.706 31.147 31.823 0.050 0.000 0.651 125 V HN 0.443 nan 8.190 nan 0.000 0.449 126 E N 0.754 120.979 120.200 0.041 0.000 2.187 126 E HA -0.250 4.099 4.350 -0.000 0.000 0.199 126 E C 1.614 178.223 176.600 0.014 0.000 1.004 126 E CA 1.711 58.127 56.400 0.026 0.000 0.813 126 E CB -0.422 29.301 29.700 0.039 0.000 0.736 126 E HN 0.707 nan 8.360 nan 0.000 0.468 127 N N -0.394 118.317 118.700 0.018 0.000 2.236 127 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 127 N C -0.089 175.421 175.510 -0.001 0.000 1.114 127 N CA -0.138 52.913 53.050 0.002 0.000 0.859 127 N CB 0.361 38.845 38.487 -0.004 0.000 0.982 127 N HN 0.002 nan 8.380 nan 0.000 0.493 128 L N 1.895 123.124 121.223 0.010 0.000 2.559 128 L HA 0.083 4.422 4.340 -0.000 0.000 0.282 128 L C -1.959 174.909 176.870 -0.003 0.000 1.232 128 L CA -1.270 53.577 54.840 0.011 0.000 0.885 128 L CB -0.071 42.002 42.059 0.023 0.000 1.131 128 L HN -0.123 nan 8.230 nan 0.000 0.498 129 P HA -0.021 nan 4.420 nan 0.000 0.266 129 P C -0.637 176.657 177.300 -0.010 0.000 1.215 129 P CA -0.300 62.795 63.100 -0.010 0.000 0.763 129 P CB 0.463 32.158 31.700 -0.008 0.000 0.806 130 Q N 4.746 124.537 119.800 -0.014 0.000 2.489 130 Q HA 0.023 4.363 4.340 -0.000 0.000 0.231 130 Q C -0.149 175.842 176.000 -0.015 0.000 1.273 130 Q CA 0.272 56.064 55.803 -0.018 0.000 0.898 130 Q CB -0.448 28.277 28.738 -0.021 0.000 1.545 130 Q HN 0.135 nan 8.270 nan 0.000 0.538 131 R N 1.152 121.645 120.500 -0.013 0.000 2.623 131 R HA 0.044 4.384 4.340 -0.000 0.000 0.271 131 R C 0.864 177.158 176.300 -0.010 0.000 1.043 131 R CA 0.640 56.735 56.100 -0.008 0.000 1.083 131 R CB 0.558 30.857 30.300 -0.003 0.000 0.974 131 R HN 0.765 nan 8.270 nan 0.000 0.436 132 S N 1.195 116.891 115.700 -0.006 0.000 2.528 132 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 132 S C 0.326 174.924 174.600 -0.004 0.000 0.985 132 S CA 0.047 58.243 58.200 -0.006 0.000 0.914 132 S CB 0.530 63.728 63.200 -0.004 0.000 0.776 132 S HN 0.562 nan 8.310 nan 0.000 0.526 133 Q N 1.017 120.816 119.800 -0.002 0.000 2.309 133 Q HA 0.404 4.744 4.340 -0.000 0.000 0.273 133 Q C -1.329 174.673 176.000 0.004 0.000 1.040 133 Q CA -0.376 55.428 55.803 0.001 0.000 0.834 133 Q CB 2.236 30.977 28.738 0.004 0.000 1.345 133 Q HN 0.251 nan 8.270 nan 0.000 0.414 134 S N 1.010 116.713 115.700 0.004 0.000 2.546 134 S HA 0.050 4.519 4.470 -0.000 0.000 0.290 134 S C 0.674 175.284 174.600 0.016 0.000 1.290 134 S CA 0.263 58.468 58.200 0.008 0.000 1.069 134 S CB 0.385 63.590 63.200 0.009 0.000 0.846 134 S HN 0.575 nan 8.310 nan 0.000 0.495 135 R N 2.168 122.680 120.500 0.021 0.000 2.297 135 R HA 0.161 4.501 4.340 -0.000 0.000 0.197 135 R C 0.671 176.992 176.300 0.035 0.000 0.943 135 R CA 0.436 56.553 56.100 0.028 0.000 1.038 135 R CB -0.057 30.262 30.300 0.031 0.000 0.957 135 R HN 0.868 nan 8.270 nan 0.000 0.484 136 Q N -1.312 118.510 119.800 0.036 0.000 2.464 136 Q HA -0.130 4.210 4.340 -0.000 0.000 0.246 136 Q C -0.133 175.904 176.000 0.062 0.000 0.763 136 Q CA 0.672 56.503 55.803 0.046 0.000 1.233 136 Q CB -2.185 26.579 28.738 0.044 0.000 1.361 136 Q HN 0.325 nan 8.270 nan 0.000 0.699 137 V N -1.789 118.163 119.914 0.063 0.000 3.214 137 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 137 V C 0.410 176.561 176.094 0.094 0.000 1.078 137 V CA -0.516 61.833 62.300 0.082 0.000 1.077 137 V CB 1.251 33.123 31.823 0.081 0.000 1.121 137 V HN 0.224 nan 8.190 nan 0.000 0.468 138 I N 1.188 121.829 120.570 0.118 0.000 2.582 138 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 138 I C -0.781 175.419 176.117 0.138 0.000 1.066 138 I CA -0.328 61.045 61.300 0.122 0.000 1.053 138 I CB 2.008 40.106 38.000 0.163 0.000 1.241 138 I HN 0.670 nan 8.210 nan 0.000 0.421 139 C N 5.427 124.808 119.300 0.135 0.000 2.382 139 C HA 0.818 5.277 4.460 -0.000 0.000 0.327 139 C C 0.025 175.126 174.990 0.186 0.000 1.250 139 C CA -0.549 58.620 59.018 0.253 0.000 1.707 139 C CB 1.106 28.984 27.740 0.230 0.000 2.272 139 C HN 0.572 nan 8.230 nan 0.000 0.506 140 V N 0.794 120.884 119.914 0.293 0.000 3.012 140 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 140 V C -3.091 173.233 176.094 0.383 0.000 1.166 140 V CA -2.302 60.139 62.300 0.234 0.000 0.974 140 V CB 1.664 33.566 31.823 0.131 0.000 1.040 140 V HN 0.624 nan 8.190 nan 0.000 0.428 141 P HA 0.473 nan 4.420 nan 0.000 0.275 141 P C 0.444 178.049 177.300 0.509 0.000 1.228 141 P CA -0.241 63.092 63.100 0.388 0.000 0.786 141 P CB 0.616 32.509 31.700 0.322 0.000 0.927 142 I N -0.136 120.576 120.570 0.236 0.000 3.889 142 I HA 0.541 4.710 4.170 -0.000 0.000 0.332 142 I C 0.136 176.094 176.117 -0.266 0.000 1.493 142 I CA 0.035 61.207 61.300 -0.213 0.000 1.158 142 I CB -0.078 37.676 38.000 -0.410 0.000 1.117 142 I HN 0.133 nan 8.210 nan 0.000 0.411 143 I N 0.352 121.029 120.570 0.180 0.000 2.785 143 I HA 0.607 4.776 4.170 -0.000 0.000 0.293 143 I C 0.647 176.998 176.117 0.391 0.000 1.446 143 I CA -0.602 60.854 61.300 0.260 0.000 1.028 143 I CB 1.855 39.973 38.000 0.197 0.000 1.349 143 I HN 0.107 nan 8.210 nan 0.000 0.438 144 G N 3.608 112.706 108.800 0.497 0.000 2.590 144 G HA2 0.404 4.364 3.960 -0.000 0.000 0.276 144 G HA3 0.404 4.364 3.960 -0.000 0.000 0.276 144 G C 0.266 175.265 174.900 0.164 0.000 1.337 144 G CA 0.065 45.369 45.100 0.340 0.000 1.030 144 G HN 0.913 nan 8.290 nan 0.000 0.534 145 G N -1.301 107.553 108.800 0.090 0.000 2.539 145 G HA2 0.428 4.387 3.960 -0.000 0.000 0.258 145 G HA3 0.428 4.387 3.960 -0.000 0.000 0.258 145 G C -1.371 173.496 174.900 -0.055 0.000 1.202 145 G CA -0.595 44.484 45.100 -0.035 0.000 0.851 145 G HN 0.320 nan 8.290 nan 0.000 0.556 146 P HA 0.018 nan 4.420 nan 0.000 0.226 146 P C 0.654 177.853 177.300 -0.168 0.000 1.153 146 P CA 0.602 63.564 63.100 -0.230 0.000 0.777 146 P CB 0.284 31.766 31.700 -0.363 0.000 0.794 147 S N -1.650 114.007 115.700 -0.070 0.000 3.706 147 S HA -0.098 4.372 4.470 -0.000 0.000 0.363 147 S C 1.316 175.851 174.600 -0.108 0.000 0.999 147 S CA 0.834 59.007 58.200 -0.045 0.000 1.143 147 S CB -2.020 61.173 63.200 -0.012 0.000 0.902 147 S HN 0.653 nan 8.310 nan 0.000 0.476 148 G N 0.525 109.261 108.800 -0.106 0.000 2.267 148 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 148 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 148 G C 0.698 175.471 174.900 -0.211 0.000 0.998 148 G CA 0.637 45.665 45.100 -0.120 0.000 0.620 148 G HN 0.564 nan 8.290 nan 0.000 0.529 149 K N -0.052 120.134 120.400 -0.357 0.000 2.515 149 K HA 0.243 4.563 4.320 -0.000 0.000 0.196 149 K C 1.027 177.316 176.600 -0.517 0.000 1.038 149 K CA 0.566 56.512 56.287 -0.569 0.000 0.967 149 K CB 0.153 31.994 32.500 -1.098 0.000 0.780 149 K HN 0.480 nan 8.250 nan 0.000 0.483 150 L N 0.710 121.727 121.223 -0.342 0.000 2.388 150 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 150 L C 0.182 177.029 176.870 -0.038 0.000 0.998 150 L CA -0.827 53.903 54.840 -0.183 0.000 0.817 150 L CB 2.551 44.485 42.059 -0.207 0.000 1.338 150 L HN -0.012 nan 8.230 nan 0.000 0.414 151 E N 0.259 120.498 120.200 0.064 0.000 2.436 151 E HA -0.016 4.334 4.350 -0.000 0.000 0.262 151 E C 0.600 177.200 176.600 0.000 0.000 1.063 151 E CA 0.005 56.412 56.400 0.013 0.000 0.944 151 E CB 0.937 30.619 29.700 -0.030 0.000 0.950 151 E HN 0.540 nan 8.360 nan 0.000 0.444 152 S N 1.860 117.536 115.700 -0.039 0.000 2.382 152 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 152 S C 1.737 176.320 174.600 -0.029 0.000 1.027 152 S CA 1.546 59.741 58.200 -0.008 0.000 0.991 152 S CB -0.167 63.004 63.200 -0.048 0.000 0.823 152 S HN 0.541 nan 8.310 nan 0.000 0.469 153 R N -0.090 120.299 120.500 -0.185 0.000 2.328 153 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 153 R C 0.740 176.947 176.300 -0.155 0.000 1.056 153 R CA 1.205 57.167 56.100 -0.230 0.000 1.016 153 R CB -0.379 29.701 30.300 -0.368 0.000 0.872 153 R HN 0.379 nan 8.270 nan 0.000 0.471 154 Y N -0.430 119.939 120.300 0.116 0.000 2.444 154 Y HA 0.220 4.770 4.550 -0.000 0.000 0.249 154 Y C 0.723 176.750 175.900 0.211 0.000 1.134 154 Y CA -1.190 57.006 58.100 0.161 0.000 1.261 154 Y CB -0.525 38.026 38.460 0.151 0.000 1.143 154 Y HN 0.115 nan 8.280 nan 0.000 0.523 155 H N 0.616 119.801 119.070 0.192 0.000 2.998 155 H HA -0.061 4.494 4.556 -0.000 0.000 0.353 155 H C 1.471 176.918 175.328 0.198 0.000 1.099 155 H CA 0.919 57.056 56.048 0.149 0.000 1.393 155 H CB 1.511 31.307 29.762 0.058 0.000 1.343 155 H HN 0.170 nan 8.280 nan 0.000 0.609 156 V N 4.689 124.757 119.914 0.257 0.000 2.358 156 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 156 V C 1.775 178.085 176.094 0.360 0.000 1.047 156 V CA 2.007 64.510 62.300 0.338 0.000 1.035 156 V CB -0.255 31.733 31.823 0.274 0.000 0.658 156 V HN 0.703 nan 8.190 nan 0.000 0.452 157 N N -0.036 118.978 118.700 0.524 0.000 2.084 157 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 157 N C 1.834 177.416 175.510 0.120 0.000 1.030 157 N CA 2.025 55.202 53.050 0.212 0.000 0.849 157 N CB -0.944 37.561 38.487 0.030 0.000 1.012 157 N HN 0.475 nan 8.380 nan 0.000 0.423 158 T N 2.420 117.044 114.554 0.117 0.000 2.624 158 T HA -0.116 4.233 4.350 -0.000 0.000 0.268 158 T C 2.137 176.887 174.700 0.083 0.000 1.041 158 T CA 1.045 63.193 62.100 0.081 0.000 1.159 158 T CB -0.415 68.508 68.868 0.092 0.000 0.863 158 T HN 0.154 nan 8.240 nan 0.000 0.434 159 L N 0.418 121.695 121.223 0.091 0.000 2.017 159 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 159 L C 2.978 179.671 176.870 -0.295 0.000 1.073 159 L CA 1.359 56.187 54.840 -0.019 0.000 0.745 159 L CB -1.201 40.911 42.059 0.090 0.000 0.894 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 T N -1.111 113.273 114.554 -0.283 0.000 2.652 160 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 160 T C 1.737 176.254 174.700 -0.304 0.000 1.039 160 T CA 1.810 63.611 62.100 -0.498 0.000 1.153 160 T CB -0.492 68.331 68.868 -0.074 0.000 0.863 160 T HN 0.301 nan 8.240 nan 0.000 0.428 161 Y N 1.892 122.072 120.300 -0.201 0.000 2.224 161 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 161 Y C 2.494 178.303 175.900 -0.151 0.000 1.146 161 Y CA 1.194 59.205 58.100 -0.148 0.000 1.182 161 Y CB -0.834 37.562 38.460 -0.106 0.000 0.983 161 Y HN 0.187 nan 8.280 nan 0.000 0.524 162 G N -0.316 108.401 108.800 -0.140 0.000 2.422 162 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.218 162 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.218 162 G C 1.810 176.569 174.900 -0.235 0.000 1.146 162 G CA 0.935 45.930 45.100 -0.175 0.000 0.769 162 G HN 0.601 nan 8.290 nan 0.000 0.547 163 A N 1.480 124.123 122.820 -0.294 0.000 1.845 163 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 163 A C 2.881 180.353 177.584 -0.188 0.000 1.195 163 A CA 2.459 54.352 52.037 -0.240 0.000 0.616 163 A CB -1.144 17.597 19.000 -0.432 0.000 0.832 163 A HN 0.979 nan 8.150 nan 0.000 0.443 164 A N -0.126 122.551 122.820 -0.240 0.000 1.985 164 A HA -0.091 4.229 4.320 -0.000 0.000 0.223 164 A C 2.483 179.935 177.584 -0.220 0.000 1.189 164 A CA 2.875 54.795 52.037 -0.196 0.000 0.658 164 A CB -1.170 17.687 19.000 -0.239 0.000 0.820 164 A HN 1.257 nan 8.150 nan 0.000 0.464 165 A N -0.746 121.885 122.820 -0.314 0.000 1.858 165 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 165 A C 2.184 179.683 177.584 -0.142 0.000 1.190 165 A CA 1.597 53.477 52.037 -0.261 0.000 0.617 165 A CB -0.454 18.369 19.000 -0.295 0.000 0.827 165 A HN 0.441 nan 8.150 nan 0.000 0.443 166 R N -0.249 120.183 120.500 -0.113 0.000 2.096 166 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 166 R C 1.691 177.966 176.300 -0.042 0.000 1.127 166 R CA 1.041 57.104 56.100 -0.062 0.000 0.968 166 R CB -0.862 29.414 30.300 -0.041 0.000 0.861 166 R HN 0.581 nan 8.270 nan 0.000 0.440 167 L N 0.609 121.807 121.223 -0.042 0.000 2.592 167 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 167 L C 0.391 177.249 176.870 -0.019 0.000 1.127 167 L CA -0.020 54.812 54.840 -0.012 0.000 0.884 167 L CB -0.122 41.950 42.059 0.022 0.000 1.065 167 L HN 0.092 nan 8.230 nan 0.000 0.457 168 K N 0.222 120.595 120.400 -0.045 0.000 2.975 168 K HA -0.205 4.114 4.320 -0.000 0.000 0.257 168 K C 0.253 176.836 176.600 -0.028 0.000 1.005 168 K CA 0.492 56.754 56.287 -0.042 0.000 0.738 168 K CB -1.345 31.140 32.500 -0.024 0.000 1.236 168 K HN 0.396 nan 8.250 nan 0.000 0.483 169 A N 1.577 124.377 122.820 -0.033 0.000 2.306 169 A HA 0.403 4.723 4.320 -0.000 0.000 0.330 169 A C 0.441 178.003 177.584 -0.038 0.000 1.146 169 A CA -0.690 51.341 52.037 -0.010 0.000 0.827 169 A CB 0.615 19.628 19.000 0.022 0.000 1.178 169 A HN 0.350 nan 8.150 nan 0.000 0.490 170 E N 0.728 120.914 120.200 -0.023 0.000 2.392 170 E HA 0.480 4.830 4.350 -0.000 0.000 0.259 170 E C -0.260 176.277 176.600 -0.105 0.000 1.108 170 E CA -0.006 56.351 56.400 -0.071 0.000 0.916 170 E CB 0.631 30.295 29.700 -0.060 0.000 0.989 170 E HN 0.592 nan 8.360 nan 0.000 0.432 171 S N 1.086 116.665 115.700 -0.202 0.000 2.632 171 S HA 0.441 4.911 4.470 -0.000 0.000 0.289 171 S C -0.926 173.433 174.600 -0.401 0.000 1.115 171 S CA -1.038 57.063 58.200 -0.166 0.000 0.889 171 S CB 1.409 64.594 63.200 -0.025 0.000 1.116 171 S HN 0.620 nan 8.310 nan 0.000 0.486 172 H N 0.924 119.978 119.070 -0.027 0.000 3.078 172 H HA 0.393 4.949 4.556 -0.000 0.000 0.319 172 H C -1.055 174.285 175.328 0.019 0.000 0.995 172 H CA -0.397 55.632 56.048 -0.030 0.000 1.417 172 H CB 1.073 30.734 29.762 -0.167 0.000 1.598 172 H HN 0.483 nan 8.280 nan 0.000 0.515 173 L N 1.872 123.175 121.223 0.132 0.000 2.375 173 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 173 L C 0.863 177.809 176.870 0.126 0.000 1.107 173 L CA -0.827 54.071 54.840 0.097 0.000 0.806 173 L CB 1.017 43.087 42.059 0.019 0.000 1.146 173 L HN 0.500 nan 8.230 nan 0.000 0.447 174 A N 1.157 123.993 122.820 0.027 0.000 2.310 174 A HA 0.365 4.685 4.320 -0.000 0.000 0.299 174 A C -0.182 177.286 177.584 -0.194 0.000 1.147 174 A CA -0.488 51.434 52.037 -0.193 0.000 0.818 174 A CB 0.402 19.045 19.000 -0.596 0.000 1.096 174 A HN 0.758 nan 8.150 nan 0.000 0.495 175 D N 1.041 121.426 120.400 -0.025 0.000 2.501 175 D HA 0.286 4.925 4.640 -0.000 0.000 0.226 175 D C -0.670 175.715 176.300 0.142 0.000 1.198 175 D CA 0.553 54.576 54.000 0.039 0.000 0.830 175 D CB -0.061 40.733 40.800 -0.009 0.000 1.014 175 D HN 0.474 nan 8.370 nan 0.000 0.496 176 F N -1.274 118.844 119.950 0.280 0.000 2.611 176 F HA 0.789 5.316 4.527 -0.000 0.000 0.324 176 F C -2.836 173.102 175.800 0.229 0.000 1.061 176 F CA -2.898 55.248 58.000 0.244 0.000 0.954 176 F CB 0.511 39.689 39.000 0.298 0.000 1.301 176 F HN -0.362 nan 8.300 nan 0.000 0.482 177 P HA 0.358 nan 4.420 nan 0.000 0.278 177 P C -0.151 177.386 177.300 0.396 0.000 1.258 177 P CA -0.424 62.855 63.100 0.298 0.000 0.811 177 P CB 1.414 33.242 31.700 0.213 0.000 1.063 178 A N 0.586 123.592 122.820 0.310 0.000 2.167 178 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 178 A C 0.450 178.206 177.584 0.286 0.000 1.151 178 A CA 1.121 53.360 52.037 0.337 0.000 0.735 178 A CB -0.655 18.530 19.000 0.310 0.000 0.802 178 A HN 0.463 nan 8.150 nan 0.000 0.467 179 L N -0.986 120.386 121.223 0.249 0.000 2.472 179 L HA 0.664 5.004 4.340 -0.000 0.000 0.260 179 L C -1.555 175.409 176.870 0.156 0.000 0.963 179 L CA -0.377 54.587 54.840 0.207 0.000 0.829 179 L CB 2.001 44.210 42.059 0.249 0.000 1.348 179 L HN 0.125 nan 8.230 nan 0.000 0.408 180 L N 3.680 124.973 121.223 0.117 0.000 2.386 180 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 180 L C 0.527 177.433 176.870 0.061 0.000 0.993 180 L CA -0.569 54.320 54.840 0.083 0.000 0.819 180 L CB 1.905 44.002 42.059 0.064 0.000 1.294 180 L HN 0.558 nan 8.230 nan 0.000 0.414 181 D N 0.645 121.075 120.400 0.049 0.000 2.144 181 D HA -0.110 4.529 4.640 -0.000 0.000 0.199 181 D C 0.380 176.694 176.300 0.023 0.000 0.984 181 D CA 1.530 55.551 54.000 0.036 0.000 0.834 181 D CB 0.210 41.027 40.800 0.028 0.000 0.955 181 D HN 0.446 nan 8.370 nan 0.000 0.465 182 N N -0.759 117.952 118.700 0.019 0.000 2.269 182 N HA 0.148 4.887 4.740 -0.000 0.000 0.304 182 N C -2.308 173.202 175.510 0.001 0.000 1.072 182 N CA -1.924 51.131 53.050 0.007 0.000 0.802 182 N CB 2.522 41.011 38.487 0.004 0.000 1.348 182 N HN -0.346 nan 8.380 nan 0.000 0.484 183 P HA -0.016 nan 4.420 nan 0.000 0.216 183 P C 1.581 178.867 177.300 -0.024 0.000 1.150 183 P CA 0.962 64.052 63.100 -0.017 0.000 0.837 183 P CB 0.434 32.123 31.700 -0.018 0.000 0.786 184 L N -1.160 120.051 121.223 -0.019 0.000 2.042 184 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 184 L C 2.109 178.963 176.870 -0.027 0.000 1.076 184 L CA 1.277 56.103 54.840 -0.022 0.000 0.749 184 L CB -0.804 41.247 42.059 -0.015 0.000 0.893 184 L HN -0.032 nan 8.230 nan 0.000 0.432 185 I N -0.404 120.156 120.570 -0.017 0.000 2.226 185 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 185 I C 2.599 178.694 176.117 -0.037 0.000 1.100 185 I CA 1.390 62.681 61.300 -0.014 0.000 1.374 185 I CB -1.480 36.524 38.000 0.006 0.000 1.057 185 I HN 0.330 nan 8.210 nan 0.000 0.413 186 R N 1.240 121.715 120.500 -0.041 0.000 2.081 186 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 186 R C 2.037 178.251 176.300 -0.144 0.000 1.131 186 R CA 1.666 57.717 56.100 -0.081 0.000 0.960 186 R CB -0.049 30.220 30.300 -0.051 0.000 0.856 186 R HN 0.349 nan 8.270 nan 0.000 0.436 187 N N -0.058 118.580 118.700 -0.104 0.000 2.120 187 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 187 N C 1.686 177.122 175.510 -0.123 0.000 1.024 187 N CA 1.521 54.504 53.050 -0.113 0.000 0.852 187 N CB -0.763 37.683 38.487 -0.069 0.000 1.003 187 N HN 0.399 nan 8.380 nan 0.000 0.424 188 G N 1.189 109.935 108.800 -0.090 0.000 2.418 188 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 188 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 188 G C 1.537 176.378 174.900 -0.098 0.000 1.158 188 G CA 0.317 45.374 45.100 -0.072 0.000 0.771 188 G HN 0.263 nan 8.290 nan 0.000 0.545 189 I N 0.510 120.999 120.570 -0.135 0.000 2.394 189 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 189 I C 2.787 178.684 176.117 -0.368 0.000 1.136 189 I CA 0.820 62.017 61.300 -0.172 0.000 1.425 189 I CB -0.227 37.675 38.000 -0.164 0.000 1.079 189 I HN 0.208 nan 8.210 nan 0.000 0.425 190 M N -0.069 119.210 119.600 -0.534 0.000 2.358 190 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 190 M C 2.141 178.251 176.300 -0.316 0.000 1.064 190 M CA 1.369 56.177 55.300 -0.821 0.000 1.093 190 M CB -0.351 31.850 32.600 -0.665 0.000 1.401 190 M HN 0.260 nan 8.290 nan 0.000 0.440 191 Q N 0.322 120.021 119.800 -0.169 0.000 2.224 191 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 191 Q C 1.053 177.055 176.000 0.003 0.000 0.970 191 Q CA 0.824 56.594 55.803 -0.056 0.000 0.865 191 Q CB -0.522 28.188 28.738 -0.046 0.000 0.922 191 Q HN 0.603 nan 8.270 nan 0.000 0.445 192 S N 0.574 116.286 115.700 0.021 0.000 2.563 192 S HA -0.030 4.439 4.470 -0.000 0.000 0.284 192 S C 1.027 175.695 174.600 0.113 0.000 1.331 192 S CA -0.214 58.035 58.200 0.082 0.000 1.047 192 S CB 1.163 64.442 63.200 0.132 0.000 0.859 192 S HN 0.101 nan 8.310 nan 0.000 0.514 193 Q N 0.929 120.793 119.800 0.106 0.000 2.124 193 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 193 Q C 1.950 178.026 176.000 0.128 0.000 0.977 193 Q CA 2.232 58.091 55.803 0.093 0.000 0.850 193 Q CB -0.621 28.166 28.738 0.082 0.000 0.901 193 Q HN 0.971 nan 8.270 nan 0.000 0.429 194 H N -1.129 117.997 119.070 0.093 0.000 2.290 194 H HA -0.184 4.371 4.556 -0.000 0.000 0.298 194 H C 1.818 177.217 175.328 0.118 0.000 1.087 194 H CA 1.731 57.850 56.048 0.118 0.000 1.291 194 H CB -0.410 29.455 29.762 0.171 0.000 1.369 194 H HN 0.448 nan 8.280 nan 0.000 0.492 195 F N 1.866 121.730 119.950 -0.144 0.000 2.161 195 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 195 F C 2.452 178.051 175.800 -0.336 0.000 1.089 195 F CA 1.481 59.262 58.000 -0.365 0.000 1.282 195 F CB -0.101 38.649 39.000 -0.418 0.000 1.010 195 F HN 0.045 nan 8.300 nan 0.000 0.485 196 K N -0.529 119.857 120.400 -0.025 0.000 2.097 196 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 196 K C 1.932 178.394 176.600 -0.231 0.000 1.049 196 K CA 1.883 58.119 56.287 -0.086 0.000 0.933 196 K CB -0.482 32.021 32.500 0.006 0.000 0.717 196 K HN 0.254 nan 8.250 nan 0.000 0.442 197 T N 1.670 116.104 114.554 -0.200 0.000 2.777 197 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 197 T C 1.803 176.360 174.700 -0.239 0.000 1.040 197 T CA 0.840 62.830 62.100 -0.183 0.000 1.141 197 T CB -0.021 68.812 68.868 -0.059 0.000 0.868 197 T HN 0.052 nan 8.240 nan 0.000 0.444 198 I N 1.217 121.529 120.570 -0.429 0.000 2.315 198 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 198 I C 2.683 178.191 176.117 -1.015 0.000 1.117 198 I CA 1.003 61.976 61.300 -0.545 0.000 1.404 198 I CB -1.271 36.388 38.000 -0.569 0.000 1.071 198 I HN 0.232 nan 8.210 nan 0.000 0.419 199 S N 0.382 115.341 115.700 -1.235 0.000 2.383 199 S HA -0.174 4.295 4.470 -0.000 0.000 0.227 199 S C 2.343 176.659 174.600 -0.474 0.000 1.026 199 S CA 1.750 59.267 58.200 -1.137 0.000 0.981 199 S CB -0.262 62.416 63.200 -0.870 0.000 0.818 199 S HN 0.539 nan 8.310 nan 0.000 0.472 200 S N -0.235 115.236 115.700 -0.381 0.000 2.392 200 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 200 S C 1.621 176.056 174.600 -0.276 0.000 1.041 200 S CA 1.751 59.776 58.200 -0.292 0.000 1.026 200 S CB -0.698 62.291 63.200 -0.352 0.000 0.845 200 S HN 0.731 nan 8.310 nan 0.000 0.465 201 Y N -0.211 119.954 120.300 -0.224 0.000 2.286 201 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 201 Y C 2.163 178.117 175.900 0.091 0.000 1.124 201 Y CA 0.881 58.934 58.100 -0.078 0.000 1.178 201 Y CB -0.493 37.918 38.460 -0.081 0.000 1.010 201 Y HN 0.325 nan 8.280 nan 0.000 0.536 202 W N 0.552 121.911 121.300 0.097 0.000 2.392 202 W HA -0.159 4.500 4.660 -0.000 0.000 0.279 202 W C 1.291 177.825 176.519 0.024 0.000 1.225 202 W CA 0.842 58.216 57.345 0.050 0.000 1.233 202 W CB -0.966 28.503 29.460 0.016 0.000 1.122 202 W HN 0.155 nan 8.180 nan 0.000 0.561 203 D N -0.963 119.561 120.400 0.207 0.000 2.371 203 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 203 D C 1.065 177.408 176.300 0.071 0.000 0.986 203 D CA 0.941 55.006 54.000 0.108 0.000 0.899 203 D CB -0.013 40.811 40.800 0.040 0.000 0.902 203 D HN 0.030 nan 8.370 nan 0.000 0.530 204 S N -0.154 115.599 115.700 0.088 0.000 2.937 204 S HA 0.132 4.602 4.470 -0.000 0.000 0.252 204 S C 0.288 174.945 174.600 0.096 0.000 1.022 204 S CA -0.625 57.612 58.200 0.062 0.000 1.079 204 S CB 0.788 64.000 63.200 0.019 0.000 1.035 204 S HN 0.080 nan 8.310 nan 0.000 0.594 205 L N 3.083 124.383 121.223 0.127 0.000 2.559 205 L HA 0.158 4.498 4.340 -0.000 0.000 0.274 205 L C 0.450 177.360 176.870 0.066 0.000 1.205 205 L CA 1.018 55.931 54.840 0.123 0.000 0.907 205 L CB 0.447 42.578 42.059 0.119 0.000 1.153 205 L HN -0.003 nan 8.230 nan 0.000 0.490 206 D N 3.522 123.960 120.400 0.063 0.000 2.323 206 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 206 D C -0.130 176.197 176.300 0.044 0.000 0.973 206 D CA 0.787 54.812 54.000 0.042 0.000 0.890 206 D CB 0.484 41.317 40.800 0.056 0.000 1.011 206 D HN 0.336 nan 8.370 nan 0.000 0.499 207 V N 0.074 120.007 119.914 0.031 0.000 3.049 207 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 207 V C -1.095 174.948 176.094 -0.084 0.000 1.148 207 V CA -1.152 61.161 62.300 0.021 0.000 0.990 207 V CB 2.277 34.115 31.823 0.026 0.000 1.039 207 V HN 0.094 nan 8.190 nan 0.000 0.430 208 A N 3.914 126.673 122.820 -0.103 0.000 2.375 208 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 208 A C -1.471 175.989 177.584 -0.207 0.000 1.066 208 A CA -0.468 51.456 52.037 -0.188 0.000 0.722 208 A CB 1.096 20.019 19.000 -0.127 0.000 1.206 208 A HN 0.591 nan 8.150 nan 0.000 0.435 209 L N 2.783 123.813 121.223 -0.322 0.000 2.265 209 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 209 L C -0.307 176.478 176.870 -0.142 0.000 1.058 209 L CA -0.261 54.461 54.840 -0.195 0.000 0.809 209 L CB 0.627 42.602 42.059 -0.141 0.000 1.179 209 L HN 0.447 nan 8.230 nan 0.000 0.429 210 V N 2.358 122.197 119.914 -0.125 0.000 2.711 210 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 210 V C 0.263 176.257 176.094 -0.167 0.000 1.097 210 V CA -0.568 61.636 62.300 -0.160 0.000 0.906 210 V CB 2.314 34.042 31.823 -0.158 0.000 1.015 210 V HN 0.898 nan 8.190 nan 0.000 0.427 211 G N 4.436 113.091 108.800 -0.241 0.000 2.434 211 G HA2 0.767 4.726 3.960 -0.000 0.000 0.330 211 G HA3 0.767 4.726 3.960 -0.000 0.000 0.330 211 G C -0.974 173.762 174.900 -0.273 0.000 1.155 211 G CA -0.625 44.332 45.100 -0.238 0.000 0.917 211 G HN 0.617 nan 8.290 nan 0.000 0.493 212 I N 0.728 121.181 120.570 -0.194 0.000 2.404 212 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 212 I C 0.838 176.872 176.117 -0.139 0.000 0.992 212 I CA -0.648 60.566 61.300 -0.144 0.000 1.149 212 I CB 2.083 40.041 38.000 -0.069 0.000 1.315 212 I HN 0.548 nan 8.210 nan 0.000 0.446 213 G N 3.223 111.957 108.800 -0.110 0.000 2.437 213 G HA2 0.656 4.616 3.960 -0.000 0.000 0.319 213 G HA3 0.656 4.616 3.960 -0.000 0.000 0.319 213 G C -0.756 174.029 174.900 -0.191 0.000 1.158 213 G CA -0.313 44.739 45.100 -0.080 0.000 0.899 213 G HN 0.641 nan 8.290 nan 0.000 0.502 214 S N 0.701 116.092 115.700 -0.515 0.000 2.579 214 S HA 0.626 5.096 4.470 -0.000 0.000 0.272 214 S C -2.431 171.425 174.600 -1.239 0.000 1.141 214 S CA -1.038 56.750 58.200 -0.687 0.000 0.843 214 S CB 2.248 65.265 63.200 -0.304 0.000 1.122 214 S HN 0.157 nan 8.310 nan 0.000 0.468 215 P HA 0.096 nan 4.420 nan 0.000 0.216 215 P C 1.474 178.586 177.300 -0.314 0.000 1.153 215 P CA 1.840 64.535 63.100 -0.675 0.000 0.848 215 P CB -0.143 31.500 31.700 -0.095 0.000 0.787 216 A N -0.743 121.945 122.820 -0.220 0.000 2.178 216 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 216 A C 1.201 178.717 177.584 -0.114 0.000 1.157 216 A CA 0.279 52.248 52.037 -0.113 0.000 0.689 216 A CB -1.482 17.477 19.000 -0.067 0.000 0.787 216 A HN 0.142 nan 8.150 nan 0.000 0.465 217 I N 0.497 120.958 120.570 -0.182 0.000 2.826 217 I HA -0.077 4.093 4.170 -0.000 0.000 0.295 217 I C 1.120 177.209 176.117 -0.046 0.000 1.213 217 I CA 0.152 61.382 61.300 -0.117 0.000 1.436 217 I CB 0.546 38.454 38.000 -0.154 0.000 1.348 217 I HN 0.251 nan 8.210 nan 0.000 0.570 218 R N 3.792 124.284 120.500 -0.014 0.000 2.472 218 R HA 0.187 4.527 4.340 -0.000 0.000 0.279 218 R C -0.241 176.084 176.300 0.043 0.000 0.953 218 R CA -0.186 55.923 56.100 0.015 0.000 1.088 218 R CB -0.170 30.131 30.300 0.002 0.000 1.197 218 R HN 0.595 nan 8.270 nan 0.000 0.536 219 D N -0.280 120.144 120.400 0.041 0.000 2.361 219 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 219 D C 1.346 177.694 176.300 0.080 0.000 1.200 219 D CA 0.405 54.436 54.000 0.051 0.000 0.915 219 D CB 1.103 41.932 40.800 0.047 0.000 1.170 219 D HN 0.109 nan 8.370 nan 0.000 0.444 220 G N 1.007 109.846 108.800 0.065 0.000 2.442 220 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.219 220 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.219 220 G C 0.947 175.884 174.900 0.062 0.000 1.141 220 G CA 0.882 46.015 45.100 0.055 0.000 0.763 220 G HN 0.560 nan 8.290 nan 0.000 0.554 221 A N 0.605 123.474 122.820 0.082 0.000 2.558 221 A HA 0.455 4.774 4.320 -0.000 0.000 0.235 221 A C 1.051 178.763 177.584 0.214 0.000 1.677 221 A CA 0.761 52.895 52.037 0.162 0.000 1.531 221 A CB -1.900 17.227 19.000 0.213 0.000 0.841 221 A HN 0.734 nan 8.150 nan 0.000 0.631 222 N N -0.815 118.006 118.700 0.202 0.000 2.467 222 N HA 0.224 4.964 4.740 -0.000 0.000 0.262 222 N C 0.647 176.414 175.510 0.428 0.000 1.234 222 N CA -0.083 53.140 53.050 0.289 0.000 0.952 222 N CB 0.082 38.849 38.487 0.467 0.000 1.158 222 N HN 0.458 nan 8.380 nan 0.000 0.463 223 W N 0.214 121.682 121.300 0.280 0.000 2.476 223 W HA -0.053 4.607 4.660 -0.000 0.000 0.281 223 W C 2.433 179.126 176.519 0.290 0.000 1.230 223 W CA 1.719 59.236 57.345 0.288 0.000 1.287 223 W CB -0.564 29.101 29.460 0.343 0.000 1.108 223 W HN 0.971 nan 8.180 nan 0.000 0.567 224 H N -1.198 118.079 119.070 0.345 0.000 2.491 224 H HA 0.100 4.656 4.556 -0.000 0.000 0.290 224 H C 1.783 177.205 175.328 0.156 0.000 1.050 224 H CA 1.666 57.845 56.048 0.217 0.000 1.309 224 H CB -0.921 28.934 29.762 0.154 0.000 1.392 224 H HN 0.050 nan 8.280 nan 0.000 0.554 225 A N 0.555 123.102 122.820 -0.455 0.000 1.903 225 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 225 A C 2.332 179.798 177.584 -0.196 0.000 1.185 225 A CA 0.476 52.231 52.037 -0.469 0.000 0.628 225 A CB -0.996 17.777 19.000 -0.379 0.000 0.830 225 A HN 0.330 nan 8.150 nan 0.000 0.446 226 F N -1.219 118.587 119.950 -0.240 0.000 2.098 226 F HA -0.094 4.433 4.527 -0.000 0.000 0.294 226 F C 1.992 177.571 175.800 -0.368 0.000 1.107 226 F CA 1.679 59.434 58.000 -0.407 0.000 1.234 226 F CB 0.056 38.642 39.000 -0.690 0.000 1.002 226 F HN 0.312 nan 8.300 nan 0.000 0.472 227 Y N -0.327 120.141 120.300 0.281 0.000 2.458 227 Y HA 0.359 4.909 4.550 -0.000 0.000 0.254 227 Y C 0.942 176.878 175.900 0.060 0.000 1.120 227 Y CA -0.001 58.178 58.100 0.132 0.000 1.282 227 Y CB 0.128 38.596 38.460 0.014 0.000 1.109 227 Y HN 0.025 nan 8.280 nan 0.000 0.526 228 G N 1.248 110.145 108.800 0.162 0.000 3.445 228 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.680 228 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.680 228 G C 0.504 175.474 174.900 0.117 0.000 0.972 228 G CA -0.074 45.082 45.100 0.092 0.000 0.798 228 G HN 0.670 nan 8.290 nan 0.000 0.461 229 S N 1.129 116.912 115.700 0.139 0.000 3.668 229 S HA -0.465 4.005 4.470 -0.000 0.000 0.536 229 S C 1.717 176.375 174.600 0.097 0.000 0.946 229 S CA 2.690 60.968 58.200 0.131 0.000 3.397 229 S CB -1.162 62.093 63.200 0.091 0.000 2.325 229 S HN 1.308 nan 8.310 nan 0.000 0.495 230 E N 1.317 121.552 120.200 0.059 0.000 2.049 230 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 230 E C 2.301 178.905 176.600 0.007 0.000 1.007 230 E CA 1.455 57.871 56.400 0.028 0.000 0.809 230 E CB -0.380 29.327 29.700 0.012 0.000 0.749 230 E HN 0.664 nan 8.360 nan 0.000 0.450 231 E N 0.490 120.693 120.200 0.005 0.000 2.204 231 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 231 E C 2.098 178.649 176.600 -0.081 0.000 0.990 231 E CA 0.514 56.875 56.400 -0.064 0.000 0.821 231 E CB -0.197 29.468 29.700 -0.058 0.000 0.750 231 E HN 0.071 nan 8.360 nan 0.000 0.477 232 S N 0.794 116.522 115.700 0.046 0.000 2.402 232 S HA -0.132 4.337 4.470 -0.000 0.000 0.229 232 S C 1.261 175.903 174.600 0.070 0.000 1.021 232 S CA 1.197 59.465 58.200 0.115 0.000 0.974 232 S CB 0.051 63.406 63.200 0.259 0.000 0.800 232 S HN 0.124 nan 8.310 nan 0.000 0.484 233 D N 1.217 121.640 120.400 0.038 0.000 2.084 233 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 233 D C 1.607 177.888 176.300 -0.032 0.000 0.985 233 D CA 1.293 55.305 54.000 0.020 0.000 0.826 233 D CB -0.917 39.892 40.800 0.015 0.000 0.978 233 D HN 0.437 nan 8.370 nan 0.000 0.456 234 D N -0.175 120.179 120.400 -0.077 0.000 2.228 234 D HA -0.113 4.526 4.640 -0.000 0.000 0.203 234 D C 1.999 178.187 176.300 -0.188 0.000 0.988 234 D CA 0.608 54.529 54.000 -0.132 0.000 0.864 234 D CB -0.030 40.676 40.800 -0.156 0.000 0.928 234 D HN 0.137 nan 8.370 nan 0.000 0.469 235 L N -0.182 120.919 121.223 -0.203 0.000 2.034 235 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 235 L C 2.241 179.077 176.870 -0.057 0.000 1.074 235 L CA 0.744 55.441 54.840 -0.239 0.000 0.748 235 L CB -0.515 41.343 42.059 -0.334 0.000 0.905 235 L HN 0.060 nan 8.230 nan 0.000 0.439 236 N N 0.338 119.062 118.700 0.041 0.000 2.289 236 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 236 N C 1.741 177.277 175.510 0.043 0.000 1.016 236 N CA 1.321 54.431 53.050 0.100 0.000 0.872 236 N CB -0.017 38.546 38.487 0.127 0.000 0.973 236 N HN 0.290 nan 8.380 nan 0.000 0.433 237 A N 0.916 123.710 122.820 -0.043 0.000 2.015 237 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 237 A C 1.927 179.313 177.584 -0.330 0.000 1.163 237 A CA 0.957 52.923 52.037 -0.118 0.000 0.646 237 A CB -0.133 18.811 19.000 -0.094 0.000 0.806 237 A HN 0.226 nan 8.150 nan 0.000 0.448 238 R N -1.189 119.140 120.500 -0.285 0.000 2.388 238 R HA 0.119 4.459 4.340 -0.000 0.000 0.247 238 R C -0.413 175.732 176.300 -0.258 0.000 0.931 238 R CA 0.062 55.956 56.100 -0.344 0.000 1.082 238 R CB 0.047 30.228 30.300 -0.199 0.000 1.135 238 R HN 0.573 nan 8.270 nan 0.000 0.525 239 H N -2.510 116.584 119.070 0.041 0.000 2.791 239 H HA -0.148 4.408 4.556 -0.000 0.000 0.302 239 H C 0.093 175.483 175.328 0.102 0.000 1.198 239 H CA 0.737 56.828 56.048 0.072 0.000 1.145 239 H CB -2.633 27.169 29.762 0.066 0.000 1.385 239 H HN 0.288 nan 8.280 nan 0.000 0.409 240 V N -0.090 119.936 119.914 0.186 0.000 2.555 240 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 240 V C 1.262 177.517 176.094 0.267 0.000 1.044 240 V CA 0.638 63.058 62.300 0.201 0.000 1.026 240 V CB 0.901 32.806 31.823 0.137 0.000 0.981 240 V HN 0.519 nan 8.190 nan 0.000 0.480 241 A N 3.481 126.444 122.820 0.238 0.000 1.943 241 A HA 0.648 4.968 4.320 -0.000 0.000 0.213 241 A C 1.294 178.971 177.584 0.154 0.000 1.181 241 A CA 1.445 53.608 52.037 0.211 0.000 0.653 241 A CB 0.028 19.181 19.000 0.256 0.000 0.833 241 A HN 2.284 nan 8.150 nan 0.000 0.451 242 G N -1.146 107.663 108.800 0.015 0.000 2.427 242 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 242 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 242 G C -2.377 172.135 174.900 -0.648 0.000 1.280 242 G CA 0.184 45.231 45.100 -0.088 0.000 0.837 242 G HN 0.520 nan 8.290 nan 0.000 0.482 243 D N -1.396 118.754 120.400 -0.417 0.000 2.599 243 D HA 0.637 5.277 4.640 -0.000 0.000 0.252 243 D C -1.336 174.809 176.300 -0.259 0.000 1.232 243 D CA -0.515 53.156 54.000 -0.547 0.000 0.819 243 D CB 1.884 42.322 40.800 -0.604 0.000 1.401 243 D HN 0.577 nan 8.370 nan 0.000 0.429 244 I N 0.292 120.686 120.570 -0.293 0.000 2.548 244 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 244 I C -0.122 175.811 176.117 -0.306 0.000 1.103 244 I CA -0.833 60.320 61.300 -0.245 0.000 1.049 244 I CB 1.941 39.852 38.000 -0.148 0.000 1.232 244 I HN 0.699 nan 8.210 nan 0.000 0.429 245 C N 4.029 123.143 119.300 -0.309 0.000 4.028 245 C HA -0.199 4.261 4.460 -0.000 0.000 0.300 245 C C 1.528 176.384 174.990 -0.223 0.000 1.399 245 C CA 0.785 59.662 59.018 -0.234 0.000 2.051 245 C CB -3.204 24.389 27.740 -0.245 0.000 1.318 245 C HN 1.094 nan 8.230 nan 0.000 0.696 246 S N -1.602 113.916 115.700 -0.304 0.000 3.445 246 S HA -0.203 4.266 4.470 -0.000 0.000 0.319 246 S C 0.340 174.523 174.600 -0.696 0.000 1.209 246 S CA 1.353 59.272 58.200 -0.468 0.000 0.934 246 S CB -0.481 62.671 63.200 -0.079 0.000 0.999 246 S HN 0.770 nan 8.310 nan 0.000 0.582 247 R N 0.201 120.338 120.500 -0.605 0.000 2.297 247 R HA 0.591 4.931 4.340 -0.000 0.000 0.308 247 R C -0.213 175.668 176.300 -0.699 0.000 1.029 247 R CA -0.140 55.676 56.100 -0.473 0.000 0.929 247 R CB 0.133 30.258 30.300 -0.292 0.000 1.046 247 R HN 0.208 nan 8.270 nan 0.000 0.461 248 F N 3.153 122.952 119.950 -0.251 0.000 2.425 248 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 248 F C 0.291 175.988 175.800 -0.173 0.000 1.085 248 F CA -0.712 57.093 58.000 -0.325 0.000 1.028 248 F CB 1.056 39.855 39.000 -0.334 0.000 1.177 248 F HN 0.448 nan 8.300 nan 0.000 0.487 249 Y N -0.914 119.470 120.300 0.140 0.000 2.581 249 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 249 Y C -1.283 174.721 175.900 0.173 0.000 1.108 249 Y CA -1.742 56.436 58.100 0.131 0.000 1.033 249 Y CB 0.856 39.386 38.460 0.116 0.000 1.318 249 Y HN 0.587 nan 8.280 nan 0.000 0.459 250 D N 1.702 122.353 120.400 0.417 0.000 2.423 250 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 250 D C 0.594 177.113 176.300 0.365 0.000 1.174 250 D CA -0.753 53.444 54.000 0.328 0.000 1.008 250 D CB 1.613 42.554 40.800 0.234 0.000 1.101 250 D HN 0.885 nan 8.370 nan 0.000 0.516 251 I N -0.300 120.435 120.570 0.274 0.000 3.241 251 I HA -0.144 4.025 4.170 -0.000 0.000 0.280 251 I C 0.644 176.940 176.117 0.298 0.000 1.320 251 I CA 0.554 62.003 61.300 0.249 0.000 1.413 251 I CB -0.481 37.629 38.000 0.183 0.000 1.060 251 I HN 0.290 nan 8.210 nan 0.000 0.500 252 N N -0.430 118.408 118.700 0.231 0.000 2.205 252 N HA 0.191 4.931 4.740 -0.000 0.000 0.201 252 N C 1.118 176.706 175.510 0.129 0.000 1.128 252 N CA 0.553 53.689 53.050 0.144 0.000 0.867 252 N CB 0.958 39.470 38.487 0.043 0.000 0.996 252 N HN 0.398 nan 8.380 nan 0.000 0.503 253 G N 0.335 109.240 108.800 0.174 0.000 2.284 253 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 253 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 253 G C 0.472 175.501 174.900 0.215 0.000 1.009 253 G CA -0.299 44.862 45.100 0.102 0.000 0.625 253 G HN 0.438 nan 8.290 nan 0.000 0.501 254 G N 0.635 109.547 108.800 0.186 0.000 2.432 254 G HA2 0.528 4.487 3.960 -0.000 0.000 0.239 254 G HA3 0.528 4.487 3.960 -0.000 0.000 0.239 254 G C 0.710 175.761 174.900 0.252 0.000 1.291 254 G CA 0.121 45.333 45.100 0.186 0.000 0.863 254 G HN 0.723 nan 8.290 nan 0.000 0.560 262 E N 1.880 122.073 120.200 -0.012 0.000 2.489 262 E HA 0.301 4.651 4.350 -0.000 0.000 0.193 262 E C 1.309 177.905 176.600 -0.007 0.000 1.057 262 E CA 0.394 56.787 56.400 -0.012 0.000 0.866 262 E CB 0.020 29.708 29.700 -0.020 0.000 0.916 262 E HN 0.606 nan 8.360 nan 0.000 0.500 263 K N -0.508 119.896 120.400 0.005 0.000 2.370 263 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 263 K C 0.265 176.899 176.600 0.056 0.000 1.070 263 K CA 0.214 56.515 56.287 0.024 0.000 0.998 263 K CB 0.749 33.266 32.500 0.029 0.000 0.911 263 K HN -0.071 nan 8.250 nan 0.000 0.533 264 T N 1.782 116.375 114.554 0.065 0.000 2.919 264 T HA 0.243 4.593 4.350 -0.000 0.000 0.302 264 T C -0.096 174.685 174.700 0.134 0.000 1.031 264 T CA 0.132 62.298 62.100 0.110 0.000 1.127 264 T CB 0.615 69.540 68.868 0.094 0.000 0.952 264 T HN 0.044 nan 8.240 nan 0.000 0.540 265 L N 3.855 125.213 121.223 0.224 0.000 2.417 265 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 265 L C 0.076 177.234 176.870 0.480 0.000 1.023 265 L CA -0.465 54.581 54.840 0.345 0.000 0.901 265 L CB 0.553 42.823 42.059 0.353 0.000 1.227 265 L HN 0.806 nan 8.230 nan 0.000 0.454 266 S N 1.955 117.864 115.700 0.349 0.000 2.636 266 S HA 0.500 4.970 4.470 -0.000 0.000 0.268 266 S C -0.678 173.733 174.600 -0.315 0.000 1.159 266 S CA -0.892 57.319 58.200 0.018 0.000 0.815 266 S CB 1.486 64.670 63.200 -0.027 0.000 1.130 266 S HN 0.360 nan 8.310 nan 0.000 0.471 267 I N 1.704 121.706 120.570 -0.948 0.000 2.752 267 I HA 0.141 4.310 4.170 -0.000 0.000 0.287 267 I C 0.311 176.276 176.117 -0.254 0.000 1.188 267 I CA 0.118 60.973 61.300 -0.741 0.000 1.427 267 I CB 0.424 37.880 38.000 -0.907 0.000 1.365 267 I HN 0.644 nan 8.210 nan 0.000 0.585 268 E N 6.895 127.048 120.200 -0.078 0.000 2.373 268 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 268 E C 0.784 177.353 176.600 -0.051 0.000 1.073 268 E CA -0.443 55.938 56.400 -0.033 0.000 0.894 268 E CB 1.197 30.919 29.700 0.038 0.000 1.008 268 E HN 0.618 nan 8.360 nan 0.000 0.420 269 M N 0.921 120.494 119.600 -0.044 0.000 2.159 269 M HA -0.160 4.319 4.480 -0.000 0.000 0.263 269 M C 2.040 178.382 176.300 0.069 0.000 1.063 269 M CA 1.334 56.629 55.300 -0.009 0.000 1.110 269 M CB -1.309 31.279 32.600 -0.021 0.000 1.374 269 M HN 0.640 nan 8.290 nan 0.000 0.411 270 A N 1.080 123.940 122.820 0.066 0.000 1.909 270 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 270 A C 2.228 179.841 177.584 0.048 0.000 1.223 270 A CA 2.080 54.155 52.037 0.063 0.000 0.658 270 A CB -0.600 18.433 19.000 0.054 0.000 0.831 270 A HN 0.401 nan 8.150 nan 0.000 0.462 271 K N -1.008 119.416 120.400 0.039 0.000 2.103 271 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 271 K C 1.850 178.460 176.600 0.017 0.000 1.052 271 K CA 1.008 57.318 56.287 0.039 0.000 0.945 271 K CB -0.797 31.742 32.500 0.066 0.000 0.722 271 K HN 0.444 nan 8.250 nan 0.000 0.443 272 L N 2.046 123.266 121.223 -0.005 0.000 2.131 272 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 272 L C 2.189 179.069 176.870 0.016 0.000 1.092 272 L CA 1.554 56.385 54.840 -0.015 0.000 0.759 272 L CB -0.256 41.782 42.059 -0.034 0.000 0.903 272 L HN 0.055 nan 8.230 nan 0.000 0.435 273 R N -0.966 119.558 120.500 0.040 0.000 2.090 273 R HA -0.101 4.238 4.340 -0.000 0.000 0.228 273 R C 2.032 178.330 176.300 -0.005 0.000 1.110 273 R CA 1.247 57.360 56.100 0.020 0.000 0.973 273 R CB -0.390 29.922 30.300 0.021 0.000 0.869 273 R HN 0.545 nan 8.270 nan 0.000 0.440 274 Q N 0.501 120.303 119.800 0.003 0.000 2.515 274 Q HA -0.007 4.333 4.340 -0.000 0.000 0.215 274 Q C 0.276 176.266 176.000 -0.017 0.000 0.983 274 Q CA 0.427 56.226 55.803 -0.006 0.000 0.905 274 Q CB 0.011 28.755 28.738 0.010 0.000 0.961 274 Q HN 0.234 nan 8.270 nan 0.000 0.503 275 A N 0.836 123.646 122.820 -0.016 0.000 2.440 275 A HA 0.089 4.408 4.320 -0.000 0.000 0.251 275 A C 0.976 178.519 177.584 -0.067 0.000 1.089 275 A CA -0.254 51.770 52.037 -0.023 0.000 0.779 275 A CB 0.496 19.491 19.000 -0.009 0.000 1.022 275 A HN 0.343 nan 8.150 nan 0.000 0.492 276 R N 0.921 121.357 120.500 -0.108 0.000 2.083 276 R HA -0.111 4.228 4.340 -0.000 0.000 0.237 276 R C -0.741 175.339 176.300 -0.366 0.000 1.137 276 R CA 1.539 57.477 56.100 -0.269 0.000 0.951 276 R CB -0.151 29.961 30.300 -0.314 0.000 0.851 276 R HN 0.688 nan 8.270 nan 0.000 0.434 277 Y N -0.681 119.601 120.300 -0.031 0.000 2.346 277 Y HA 0.342 4.891 4.550 -0.000 0.000 0.332 277 Y C -0.802 175.064 175.900 -0.056 0.000 0.985 277 Y CA -1.020 57.055 58.100 -0.041 0.000 1.112 277 Y CB 2.176 40.612 38.460 -0.041 0.000 1.170 277 Y HN -0.081 nan 8.280 nan 0.000 0.447 278 S N 4.830 120.591 115.700 0.102 0.000 2.498 278 S HA 0.740 5.210 4.470 -0.000 0.000 0.317 278 S C -1.021 173.583 174.600 0.006 0.000 1.090 278 S CA -0.436 57.776 58.200 0.019 0.000 1.089 278 S CB 0.111 63.311 63.200 0.001 0.000 0.997 278 S HN 0.569 nan 8.310 nan 0.000 0.470 279 I N 4.456 125.005 120.570 -0.036 0.000 2.382 279 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 279 I C 0.795 176.867 176.117 -0.076 0.000 1.007 279 I CA -0.712 60.554 61.300 -0.057 0.000 1.142 279 I CB 1.633 39.588 38.000 -0.075 0.000 1.289 279 I HN 0.753 nan 8.210 nan 0.000 0.453 280 G N 6.679 115.432 108.800 -0.078 0.000 2.356 280 G HA2 0.640 4.600 3.960 -0.000 0.000 0.298 280 G HA3 0.640 4.600 3.960 -0.000 0.000 0.298 280 G C -0.958 173.891 174.900 -0.085 0.000 1.145 280 G CA -0.394 44.651 45.100 -0.090 0.000 0.850 280 G HN 0.630 nan 8.290 nan 0.000 0.487 281 I N 1.377 121.897 120.570 -0.084 0.000 2.447 281 I HA 0.793 4.963 4.170 -0.000 0.000 0.287 281 I C -0.350 175.725 176.117 -0.070 0.000 1.023 281 I CA -0.553 60.708 61.300 -0.066 0.000 1.083 281 I CB 1.561 39.534 38.000 -0.045 0.000 1.245 281 I HN 0.782 nan 8.210 nan 0.000 0.434 282 A N 7.491 130.273 122.820 -0.063 0.000 2.601 282 A HA 0.879 5.198 4.320 -0.000 0.000 0.291 282 A C -1.285 176.274 177.584 -0.043 0.000 1.075 282 A CA -0.702 51.300 52.037 -0.059 0.000 0.671 282 A CB 1.770 20.726 19.000 -0.074 0.000 1.277 282 A HN 0.894 nan 8.150 nan 0.000 0.417 283 M N -0.366 119.215 119.600 -0.032 0.000 2.569 283 M HA 0.918 5.398 4.480 -0.000 0.000 0.279 283 M C 0.096 176.389 176.300 -0.012 0.000 1.253 283 M CA 0.014 55.304 55.300 -0.016 0.000 0.867 283 M CB 1.847 34.442 32.600 -0.008 0.000 1.727 283 M HN 2.078 nan 8.290 nan 0.000 0.467 284 G N 0.967 109.767 108.800 -0.000 0.000 2.467 284 G HA2 0.235 4.195 3.960 -0.000 0.000 0.103 284 G HA3 0.235 4.195 3.960 -0.000 0.000 0.103 284 G C 0.097 175.003 174.900 0.009 0.000 1.456 284 G CA 1.141 46.242 45.100 0.000 0.000 1.071 284 G HN 1.580 nan 8.290 nan 0.000 0.307 285 E N -0.744 119.476 120.200 0.034 0.000 4.061 285 E HA -0.209 4.141 4.350 -0.000 0.000 0.429 285 E C 0.907 177.525 176.600 0.030 0.000 0.497 285 E CA 1.870 58.286 56.400 0.027 0.000 1.537 285 E CB -1.944 27.746 29.700 -0.016 0.000 1.987 285 E HN 0.754 nan 8.360 nan 0.000 0.356 286 E N 0.947 121.156 120.200 0.014 0.000 2.548 286 E HA 0.252 4.602 4.350 -0.000 0.000 0.206 286 E C 0.953 177.544 176.600 -0.016 0.000 1.005 286 E CA -0.174 56.223 56.400 -0.004 0.000 0.951 286 E CB 0.668 30.352 29.700 -0.027 0.000 1.035 286 E HN 0.144 nan 8.360 nan 0.000 0.470 287 K N -0.469 119.942 120.400 0.018 0.000 2.477 287 K HA 0.145 4.465 4.320 -0.000 0.000 0.208 287 K C 0.917 177.541 176.600 0.039 0.000 1.117 287 K CA -0.235 56.046 56.287 -0.010 0.000 1.039 287 K CB -0.147 32.336 32.500 -0.029 0.000 0.937 287 K HN 0.089 nan 8.250 nan 0.000 0.570 288 Y N 1.125 121.398 120.300 -0.045 0.000 2.145 288 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 288 Y C 2.089 177.976 175.900 -0.021 0.000 1.145 288 Y CA 2.394 60.471 58.100 -0.038 0.000 1.148 288 Y CB -0.352 38.095 38.460 -0.021 0.000 0.981 288 Y HN 0.153 nan 8.280 nan 0.000 0.507 289 S N -0.641 115.119 115.700 0.099 0.000 2.380 289 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 289 S C 2.247 176.843 174.600 -0.005 0.000 1.043 289 S CA 1.486 59.701 58.200 0.026 0.000 1.038 289 S CB -1.586 61.667 63.200 0.088 0.000 0.872 289 S HN 0.598 nan 8.310 nan 0.000 0.456 290 G N 1.074 109.880 108.800 0.010 0.000 2.453 290 G HA2 0.192 4.152 3.960 -0.000 0.000 0.215 290 G HA3 0.192 4.152 3.960 -0.000 0.000 0.215 290 G C 1.416 176.353 174.900 0.063 0.000 1.147 290 G CA 0.493 45.652 45.100 0.098 0.000 0.802 290 G HN 0.550 nan 8.290 nan 0.000 0.535 291 I N 0.067 120.586 120.570 -0.085 0.000 2.179 291 I HA -0.111 4.058 4.170 -0.000 0.000 0.242 291 I C 2.609 178.537 176.117 -0.316 0.000 1.088 291 I CA 0.650 61.843 61.300 -0.177 0.000 1.357 291 I CB -0.232 37.653 38.000 -0.193 0.000 1.051 291 I HN 0.125 nan 8.210 nan 0.000 0.409 292 L N 0.956 121.923 121.223 -0.427 0.000 2.012 292 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 292 L C 2.499 179.058 176.870 -0.517 0.000 1.073 292 L CA 2.120 56.603 54.840 -0.595 0.000 0.748 292 L CB -0.806 40.846 42.059 -0.679 0.000 0.891 292 L HN 0.238 nan 8.230 nan 0.000 0.431 293 G N -1.441 107.233 108.800 -0.210 0.000 2.450 293 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 293 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 293 G C 1.573 176.226 174.900 -0.412 0.000 1.130 293 G CA 0.707 45.747 45.100 -0.099 0.000 0.760 293 G HN 0.570 nan 8.290 nan 0.000 0.557 294 A N 0.242 122.824 122.820 -0.397 0.000 1.968 294 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 294 A C 2.370 179.788 177.584 -0.276 0.000 1.169 294 A CA 0.905 52.736 52.037 -0.344 0.000 0.638 294 A CB -0.208 18.699 19.000 -0.154 0.000 0.812 294 A HN 0.363 nan 8.150 nan 0.000 0.446 295 L N -1.897 119.114 121.223 -0.353 0.000 2.095 295 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 295 L C 2.398 179.181 176.870 -0.145 0.000 1.080 295 L CA 1.180 55.821 54.840 -0.332 0.000 0.759 295 L CB -0.781 40.886 42.059 -0.653 0.000 0.914 295 L HN 0.493 nan 8.230 nan 0.000 0.439 296 H N -0.573 118.410 119.070 -0.144 0.000 2.456 296 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 296 H C 2.063 177.258 175.328 -0.222 0.000 1.079 296 H CA 0.662 56.648 56.048 -0.104 0.000 1.322 296 H CB 0.088 29.813 29.762 -0.062 0.000 1.388 296 H HN 0.386 nan 8.280 nan 0.000 0.538 297 G N -0.473 108.151 108.800 -0.294 0.000 3.088 297 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.217 297 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.217 297 G C 0.399 174.805 174.900 -0.823 0.000 1.159 297 G CA -0.357 44.305 45.100 -0.730 0.000 0.760 297 G HN 0.266 nan 8.290 nan 0.000 0.550 298 R N -1.131 119.103 120.500 -0.444 0.000 3.627 298 R HA -0.239 4.101 4.340 -0.000 0.000 0.281 298 R C 0.436 176.556 176.300 -0.300 0.000 1.140 298 R CA 0.796 56.721 56.100 -0.292 0.000 0.761 298 R CB -2.385 27.794 30.300 -0.202 0.000 1.181 298 R HN 0.636 nan 8.270 nan 0.000 0.472 299 Y N 0.390 120.601 120.300 -0.148 0.000 2.571 299 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 299 Y C 1.592 177.420 175.900 -0.119 0.000 1.141 299 Y CA 0.578 58.594 58.100 -0.138 0.000 1.308 299 Y CB 0.249 38.597 38.460 -0.187 0.000 1.002 299 Y HN 0.286 nan 8.280 nan 0.000 0.551 300 I N -3.689 116.871 120.570 -0.016 0.000 2.569 300 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 300 I C -0.349 175.741 176.117 -0.045 0.000 1.088 300 I CA -0.764 60.516 61.300 -0.034 0.000 1.047 300 I CB 2.093 40.056 38.000 -0.061 0.000 1.237 300 I HN -0.072 nan 8.210 nan 0.000 0.421 301 N N 2.923 121.619 118.700 -0.007 0.000 2.305 301 N HA 0.131 4.871 4.740 -0.000 0.000 0.179 301 N C -0.037 175.480 175.510 0.012 0.000 1.019 301 N CA 0.498 53.559 53.050 0.018 0.000 0.869 301 N CB 0.165 38.705 38.487 0.089 0.000 1.000 301 N HN 0.568 nan 8.380 nan 0.000 0.431 302 C N 1.084 120.385 119.300 0.001 0.000 2.397 302 C HA 0.688 5.148 4.460 -0.000 0.000 0.343 302 C C -0.353 174.597 174.990 -0.068 0.000 1.188 302 C CA -0.953 58.045 59.018 -0.034 0.000 1.992 302 C CB 1.202 28.910 27.740 -0.053 0.000 2.358 302 C HN 0.259 nan 8.230 nan 0.000 0.518 303 L N 2.185 123.361 121.223 -0.079 0.000 2.436 303 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 303 L C -1.079 175.745 176.870 -0.078 0.000 0.974 303 L CA -0.073 54.709 54.840 -0.096 0.000 0.826 303 L CB 1.714 43.693 42.059 -0.134 0.000 1.291 303 L HN 0.542 nan 8.230 nan 0.000 0.406 304 V N 4.252 124.124 119.914 -0.069 0.000 2.444 304 V HA 0.862 4.982 4.120 -0.000 0.000 0.294 304 V C -0.122 175.945 176.094 -0.046 0.000 1.022 304 V CA -0.055 62.215 62.300 -0.049 0.000 0.850 304 V CB 1.589 33.393 31.823 -0.032 0.000 0.992 304 V HN 0.936 nan 8.190 nan 0.000 0.426 305 T N 3.196 117.725 114.554 -0.041 0.000 2.749 305 T HA 0.420 4.770 4.350 -0.000 0.000 0.310 305 T C -1.108 173.577 174.700 -0.026 0.000 1.496 305 T CA -0.625 61.454 62.100 -0.034 0.000 1.006 305 T CB 1.749 70.590 68.868 -0.045 0.000 1.457 305 T HN 0.802 nan 8.240 nan 0.000 0.497 306 N N 1.060 119.752 118.700 -0.013 0.000 2.476 306 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 306 N C 1.197 176.705 175.510 -0.004 0.000 1.262 306 N CA -0.773 52.272 53.050 -0.007 0.000 0.980 306 N CB 0.408 38.898 38.487 0.005 0.000 1.163 306 N HN 0.709 nan 8.380 nan 0.000 0.592 307 R N -0.468 120.034 120.500 0.003 0.000 2.070 307 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 307 R C 1.779 178.092 176.300 0.023 0.000 1.138 307 R CA 1.888 57.997 56.100 0.015 0.000 0.936 307 R CB -0.375 29.937 30.300 0.021 0.000 0.839 307 R HN 0.885 nan 8.270 nan 0.000 0.429 308 E N -0.525 119.687 120.200 0.019 0.000 2.085 308 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 308 E C 1.432 178.045 176.600 0.022 0.000 0.994 308 E CA 2.010 58.420 56.400 0.018 0.000 0.801 308 E CB -0.099 29.607 29.700 0.010 0.000 0.743 308 E HN 0.352 nan 8.360 nan 0.000 0.453 309 T N 0.786 115.353 114.554 0.021 0.000 2.788 309 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 309 T C 1.985 176.715 174.700 0.050 0.000 1.044 309 T CA 1.307 63.429 62.100 0.036 0.000 1.139 309 T CB -0.341 68.542 68.868 0.024 0.000 0.867 309 T HN 0.384 nan 8.240 nan 0.000 0.454 310 A N 1.844 124.684 122.820 0.033 0.000 1.902 310 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 310 A C 2.278 179.903 177.584 0.069 0.000 1.181 310 A CA 1.405 53.466 52.037 0.040 0.000 0.623 310 A CB -0.521 18.491 19.000 0.020 0.000 0.818 310 A HN 0.545 nan 8.150 nan 0.000 0.443 311 E N -0.528 119.710 120.200 0.063 0.000 2.085 311 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 311 E C 1.809 178.452 176.600 0.072 0.000 0.994 311 E CA 1.240 57.684 56.400 0.072 0.000 0.801 311 E CB -0.303 29.429 29.700 0.054 0.000 0.743 311 E HN 0.445 nan 8.360 nan 0.000 0.453 312 L N 0.410 121.668 121.223 0.059 0.000 2.083 312 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 312 L C 2.228 179.221 176.870 0.204 0.000 1.083 312 L CA 1.424 56.287 54.840 0.038 0.000 0.752 312 L CB -0.506 41.533 42.059 -0.033 0.000 0.899 312 L HN 0.138 nan 8.230 nan 0.000 0.433 313 L N -1.568 119.815 121.223 0.267 0.000 2.552 313 L HA -0.085 4.255 4.340 -0.000 0.000 0.227 313 L C 1.770 178.827 176.870 0.312 0.000 1.146 313 L CA 0.331 55.377 54.840 0.343 0.000 0.858 313 L CB -0.262 41.909 42.059 0.186 0.000 0.969 313 L HN 0.239 nan 8.230 nan 0.000 0.451 314 L N -0.376 120.963 121.223 0.193 0.000 2.616 314 L HA 0.149 4.488 4.340 -0.000 0.000 0.229 314 L C 0.643 177.567 176.870 0.091 0.000 1.110 314 L CA 0.187 55.094 54.840 0.112 0.000 0.884 314 L CB 0.150 42.248 42.059 0.065 0.000 1.115 314 L HN 0.290 nan 8.230 nan 0.000 0.481 315 K N 0.000 120.467 120.400 0.111 0.000 2.780 315 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 315 K CA 0.000 56.336 56.287 0.082 0.000 0.838 315 K CB 0.000 32.538 32.500 0.064 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543