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 1lnw_1_D DATA FIRST_RESID 2 DATA SEQUENCE NYPVNPDLXP ALXAVFQHVR TRIQSELDCQ RLDLTPPDVH VLKLIDEQRG DATA SEQUENCE LNLQDLGRQX CRDKALITRK IRELEGRNLV RRERNPSDQR SFQLFLTDEG DATA SEQUENCE LAIHQHAEAI XSRVHDELFA PLTPVEQATL VHLLDQCL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.301 175.510 -0.348 0.000 1.280 2 N CA 0.000 52.886 53.050 -0.273 0.000 0.885 2 N CB 0.000 38.370 38.487 -0.195 0.000 1.341 3 Y N 2.114 122.414 120.300 0.001 0.000 2.387 3 Y HA 0.573 5.123 4.550 -0.000 0.000 0.330 3 Y C -1.762 174.138 175.900 0.000 0.000 1.133 3 Y CA -1.658 56.442 58.100 0.001 0.000 1.152 3 Y CB 0.287 38.748 38.460 0.001 0.000 1.215 3 Y HN 0.187 nan 8.280 nan 0.000 0.466 4 P HA 0.135 nan 4.420 nan 0.000 0.271 4 P C -0.933 176.417 177.300 0.085 0.000 1.218 4 P CA -0.180 62.973 63.100 0.088 0.000 0.780 4 P CB 1.238 32.979 31.700 0.067 0.000 0.901 5 V N 3.695 123.642 119.914 0.055 0.000 2.407 5 V HA 0.109 4.228 4.120 -0.000 0.000 0.278 5 V C 0.988 177.095 176.094 0.022 0.000 1.037 5 V CA -0.769 61.554 62.300 0.039 0.000 0.900 5 V CB 0.797 32.640 31.823 0.033 0.000 0.983 5 V HN 0.672 nan 8.190 nan 0.000 0.459 6 N N 7.788 126.495 118.700 0.012 0.000 2.411 6 N HA 0.055 4.795 4.740 -0.000 0.000 0.261 6 N C -1.208 174.303 175.510 0.001 0.000 1.248 6 N CA -1.040 52.011 53.050 0.002 0.000 0.885 6 N CB 1.603 40.086 38.487 -0.008 0.000 1.062 6 N HN 0.400 nan 8.380 nan 0.000 0.471 7 P HA -0.037 nan 4.420 nan 0.000 0.237 7 P C 0.281 177.578 177.300 -0.006 0.000 1.178 7 P CA 0.687 63.786 63.100 -0.000 0.000 0.766 7 P CB 0.462 32.163 31.700 0.002 0.000 0.876 8 D N -0.897 119.496 120.400 -0.010 0.000 2.348 8 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 8 D C 1.128 177.413 176.300 -0.024 0.000 0.998 8 D CA 0.022 54.012 54.000 -0.016 0.000 0.873 8 D CB -0.252 40.538 40.800 -0.017 0.000 0.925 8 D HN 0.072 nan 8.370 nan 0.000 0.524 12 A N 0.543 123.325 122.820 -0.063 0.000 1.855 12 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 12 A C 1.240 178.741 177.584 -0.137 0.000 1.191 12 A CA 0.879 52.868 52.037 -0.080 0.000 0.613 12 A CB -0.769 18.190 19.000 -0.068 0.000 0.829 12 A HN 0.267 nan 8.150 nan 0.000 0.442 16 V N 0.574 120.460 119.914 -0.046 0.000 2.295 16 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 16 V C 2.237 178.422 176.094 0.151 0.000 1.049 16 V CA 2.530 64.836 62.300 0.010 0.000 1.024 16 V CB -1.074 30.693 31.823 -0.094 0.000 0.648 16 V HN 0.593 nan 8.190 nan 0.000 0.447 17 F N -0.105 119.885 119.950 0.065 0.000 2.095 17 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 17 F C 2.739 178.568 175.800 0.049 0.000 1.104 17 F CA 1.862 59.894 58.000 0.053 0.000 1.232 17 F CB -0.232 38.792 39.000 0.040 0.000 0.987 17 F HN 0.184 nan 8.300 nan 0.000 0.475 18 Q N -0.196 119.758 119.800 0.256 0.000 2.079 18 Q HA -0.279 4.061 4.340 -0.000 0.000 0.200 18 Q C 2.062 178.154 176.000 0.152 0.000 0.974 18 Q CA 1.781 57.681 55.803 0.162 0.000 0.840 18 Q CB -0.248 28.565 28.738 0.124 0.000 0.898 18 Q HN 0.459 nan 8.270 nan 0.000 0.430 19 H N -0.371 118.729 119.070 0.050 0.000 2.389 19 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 19 H C 1.785 177.120 175.328 0.011 0.000 1.081 19 H CA 1.718 57.774 56.048 0.013 0.000 1.345 19 H CB -0.166 29.587 29.762 -0.016 0.000 1.393 19 H HN 0.111 nan 8.280 nan 0.000 0.520 20 V N 0.893 120.789 119.914 -0.031 0.000 2.295 20 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 20 V C 2.728 178.789 176.094 -0.054 0.000 1.049 20 V CA 2.208 64.455 62.300 -0.087 0.000 1.024 20 V CB -0.582 31.288 31.823 0.079 0.000 0.648 20 V HN 0.415 nan 8.190 nan 0.000 0.447 21 R N -0.229 120.278 120.500 0.012 0.000 2.081 21 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 21 R C 2.342 178.631 176.300 -0.019 0.000 1.131 21 R CA 2.155 58.259 56.100 0.006 0.000 0.960 21 R CB -0.486 29.829 30.300 0.025 0.000 0.856 21 R HN 0.546 nan 8.270 nan 0.000 0.436 22 T N 0.452 114.996 114.554 -0.016 0.000 2.708 22 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 22 T C 1.760 176.425 174.700 -0.059 0.000 1.037 22 T CA 1.607 63.698 62.100 -0.015 0.000 1.146 22 T CB -0.260 68.627 68.868 0.032 0.000 0.865 22 T HN 0.233 nan 8.240 nan 0.000 0.435 23 R N 0.912 121.323 120.500 -0.148 0.000 2.073 23 R HA 0.067 4.407 4.340 -0.000 0.000 0.234 23 R C 2.259 178.490 176.300 -0.115 0.000 1.134 23 R CA 1.333 57.328 56.100 -0.174 0.000 0.952 23 R CB -0.714 29.375 30.300 -0.351 0.000 0.850 23 R HN 0.432 nan 8.270 nan 0.000 0.433 24 I N -0.036 120.475 120.570 -0.100 0.000 2.202 24 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 24 I C 2.329 178.410 176.117 -0.060 0.000 1.091 24 I CA 1.275 62.530 61.300 -0.075 0.000 1.368 24 I CB -0.330 37.645 38.000 -0.042 0.000 1.058 24 I HN 0.267 nan 8.210 nan 0.000 0.410 25 Q N 0.737 120.511 119.800 -0.044 0.000 2.084 25 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 25 Q C 2.330 178.308 176.000 -0.036 0.000 0.978 25 Q CA 2.303 58.086 55.803 -0.033 0.000 0.844 25 Q CB -0.416 28.310 28.738 -0.020 0.000 0.898 25 Q HN 0.358 nan 8.270 nan 0.000 0.426 26 S N -0.473 115.205 115.700 -0.037 0.000 2.353 26 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 26 S C 1.743 176.320 174.600 -0.039 0.000 1.035 26 S CA 1.444 59.625 58.200 -0.031 0.000 1.025 26 S CB -0.316 62.867 63.200 -0.028 0.000 0.902 26 S HN 0.428 nan 8.310 nan 0.000 0.440 27 E N 0.924 121.092 120.200 -0.053 0.000 2.110 27 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 27 E C 2.171 178.728 176.600 -0.072 0.000 0.988 27 E CA 0.838 57.201 56.400 -0.060 0.000 0.804 27 E CB -0.482 29.173 29.700 -0.075 0.000 0.745 27 E HN 0.540 nan 8.360 nan 0.000 0.458 28 L N 1.128 122.305 121.223 -0.078 0.000 2.017 28 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 28 L C 2.086 178.915 176.870 -0.068 0.000 1.073 28 L CA 1.271 56.056 54.840 -0.090 0.000 0.745 28 L CB -0.416 41.599 42.059 -0.074 0.000 0.894 28 L HN 0.022 nan 8.230 nan 0.000 0.432 29 D N -0.674 119.699 120.400 -0.045 0.000 2.097 29 D HA -0.220 4.419 4.640 -0.000 0.000 0.195 29 D C 2.207 178.492 176.300 -0.025 0.000 0.989 29 D CA 1.472 55.454 54.000 -0.030 0.000 0.827 29 D CB -0.632 40.156 40.800 -0.021 0.000 0.966 29 D HN 0.404 nan 8.370 nan 0.000 0.456 30 C N 1.130 120.414 119.300 -0.026 0.000 2.401 30 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 30 C C 2.170 177.153 174.990 -0.011 0.000 1.233 30 C CA 0.849 59.856 59.018 -0.017 0.000 1.753 30 C CB -0.837 26.892 27.740 -0.018 0.000 2.029 30 C HN 0.259 nan 8.230 nan 0.000 0.478 31 Q N 0.042 119.826 119.800 -0.028 0.000 2.444 31 Q HA 0.124 4.464 4.340 -0.000 0.000 0.206 31 Q C 0.191 176.191 176.000 0.000 0.000 0.948 31 Q CA 0.288 56.084 55.803 -0.011 0.000 0.946 31 Q CB -0.307 28.377 28.738 -0.090 0.000 1.027 31 Q HN 0.761 nan 8.270 nan 0.000 0.513 32 R N 0.144 120.637 120.500 -0.013 0.000 2.873 32 R HA -0.176 4.164 4.340 -0.000 0.000 0.281 32 R C 0.321 176.616 176.300 -0.008 0.000 0.933 32 R CA 0.161 56.260 56.100 -0.003 0.000 0.712 32 R CB -1.893 28.417 30.300 0.016 0.000 1.780 32 R HN 0.233 nan 8.270 nan 0.000 0.488 33 L N -0.194 121.009 121.223 -0.033 0.000 2.803 33 L HA 0.125 4.464 4.340 -0.000 0.000 0.246 33 L C 0.397 177.256 176.870 -0.018 0.000 1.100 33 L CA -0.020 54.798 54.840 -0.037 0.000 0.919 33 L CB 0.402 42.402 42.059 -0.098 0.000 1.285 33 L HN 0.516 nan 8.230 nan 0.000 0.522 34 D N 0.997 121.386 120.400 -0.017 0.000 2.705 34 D HA -0.170 4.470 4.640 -0.000 0.000 0.240 34 D C -1.019 175.276 176.300 -0.009 0.000 1.137 34 D CA 0.549 54.543 54.000 -0.010 0.000 0.677 34 D CB -0.416 40.383 40.800 -0.002 0.000 1.049 34 D HN -0.107 nan 8.370 nan 0.000 0.427 35 L N 0.049 121.263 121.223 -0.015 0.000 2.434 35 L HA 0.611 4.951 4.340 -0.000 0.000 0.260 35 L C 0.443 177.307 176.870 -0.010 0.000 0.983 35 L CA -0.568 54.267 54.840 -0.009 0.000 0.820 35 L CB 1.884 43.939 42.059 -0.008 0.000 1.361 35 L HN 0.137 nan 8.230 nan 0.000 0.410 36 T N -1.349 113.205 114.554 0.000 0.000 2.945 36 T HA 0.546 4.896 4.350 -0.000 0.000 0.286 36 T C -2.057 172.651 174.700 0.014 0.000 1.025 36 T CA -1.900 60.201 62.100 0.002 0.000 1.039 36 T CB 1.835 70.706 68.868 0.004 0.000 1.068 36 T HN 0.470 nan 8.240 nan 0.000 0.497 37 P HA -0.020 nan 4.420 nan 0.000 0.217 37 P C -1.591 175.751 177.300 0.071 0.000 1.148 37 P CA 1.388 64.508 63.100 0.032 0.000 0.828 37 P CB -1.346 30.367 31.700 0.021 0.000 0.783 38 P HA -0.087 nan 4.420 nan 0.000 0.221 38 P C 1.353 178.695 177.300 0.069 0.000 1.150 38 P CA 1.304 64.456 63.100 0.087 0.000 0.800 38 P CB -0.309 31.416 31.700 0.042 0.000 0.787 39 D N -0.921 119.506 120.400 0.044 0.000 2.097 39 D HA -0.095 4.544 4.640 -0.000 0.000 0.197 39 D C 2.038 178.372 176.300 0.057 0.000 0.984 39 D CA 1.048 55.066 54.000 0.031 0.000 0.826 39 D CB -0.850 39.961 40.800 0.019 0.000 0.973 39 D HN -0.042 nan 8.370 nan 0.000 0.460 40 V N 0.779 120.740 119.914 0.079 0.000 2.332 40 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 40 V C 2.367 178.565 176.094 0.173 0.000 1.055 40 V CA 1.775 64.146 62.300 0.117 0.000 1.038 40 V CB -0.696 31.179 31.823 0.088 0.000 0.651 40 V HN 0.385 nan 8.190 nan 0.000 0.450 41 H N -0.588 118.503 119.070 0.035 0.000 2.353 41 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 41 H C 2.302 177.627 175.328 -0.005 0.000 1.090 41 H CA 1.577 57.639 56.048 0.024 0.000 1.327 41 H CB 0.262 30.030 29.762 0.011 0.000 1.383 41 H HN 0.262 nan 8.280 nan 0.000 0.508 42 V N 1.224 121.140 119.914 0.003 0.000 2.343 42 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 42 V C 2.637 178.681 176.094 -0.084 0.000 1.051 42 V CA 1.595 63.838 62.300 -0.095 0.000 1.036 42 V CB -0.439 31.341 31.823 -0.072 0.000 0.654 42 V HN 0.421 nan 8.190 nan 0.000 0.451 43 L N -0.288 120.906 121.223 -0.050 0.000 2.141 43 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 43 L C 2.549 179.223 176.870 -0.327 0.000 1.094 43 L CA 1.666 56.427 54.840 -0.131 0.000 0.763 43 L CB -0.628 41.407 42.059 -0.040 0.000 0.908 43 L HN 0.325 nan 8.230 nan 0.000 0.437 44 K N 0.918 121.204 120.400 -0.190 0.000 2.025 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 44 K C 2.180 178.719 176.600 -0.102 0.000 1.049 44 K CA 1.128 57.318 56.287 -0.162 0.000 0.933 44 K CB -0.032 32.570 32.500 0.170 0.000 0.714 44 K HN 0.216 nan 8.250 nan 0.000 0.438 45 L N 0.948 122.136 121.223 -0.059 0.000 2.083 45 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 45 L C 2.383 179.183 176.870 -0.117 0.000 1.083 45 L CA 1.090 55.883 54.840 -0.078 0.000 0.752 45 L CB -0.323 41.655 42.059 -0.135 0.000 0.899 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 I N -0.248 120.233 120.570 -0.148 0.000 2.286 46 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 46 I C 2.181 178.197 176.117 -0.168 0.000 1.104 46 I CA 1.446 62.646 61.300 -0.166 0.000 1.397 46 I CB -0.295 37.613 38.000 -0.154 0.000 1.072 46 I HN 0.275 nan 8.210 nan 0.000 0.417 47 D N 1.103 121.386 120.400 -0.194 0.000 2.117 47 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 47 D C 1.819 178.070 176.300 -0.081 0.000 0.987 47 D CA 1.302 55.205 54.000 -0.161 0.000 0.829 47 D CB 0.096 40.714 40.800 -0.304 0.000 0.961 47 D HN 0.314 nan 8.370 nan 0.000 0.460 48 E N -0.874 119.284 120.200 -0.069 0.000 2.489 48 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 48 E C 0.013 176.589 176.600 -0.039 0.000 1.057 48 E CA 0.166 56.550 56.400 -0.026 0.000 0.866 48 E CB 0.387 30.089 29.700 0.003 0.000 0.916 48 E HN 0.418 nan 8.360 nan 0.000 0.500 49 Q N 1.179 120.935 119.800 -0.075 0.000 3.394 49 Q HA 0.197 4.537 4.340 -0.000 0.000 0.285 49 Q C -0.837 175.078 176.000 -0.142 0.000 0.866 49 Q CA -0.313 55.439 55.803 -0.086 0.000 0.844 49 Q CB 1.251 29.939 28.738 -0.083 0.000 1.472 49 Q HN 0.011 nan 8.270 nan 0.000 0.401 50 R N 0.274 120.698 120.500 -0.126 0.000 2.500 50 R HA 0.034 4.374 4.340 -0.000 0.000 0.281 50 R C 0.975 177.104 176.300 -0.286 0.000 0.953 50 R CA 2.063 58.047 56.100 -0.193 0.000 1.108 50 R CB -0.003 30.270 30.300 -0.044 0.000 0.901 50 R HN 0.812 nan 8.270 nan 0.000 0.410 51 G N 3.271 111.668 108.800 -0.671 0.000 2.148 51 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 51 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 51 G C -0.030 174.681 174.900 -0.316 0.000 0.981 51 G CA 0.121 44.891 45.100 -0.552 0.000 0.670 51 G HN 0.586 nan 8.290 nan 0.000 0.528 52 L N 1.514 122.554 121.223 -0.305 0.000 2.543 52 L HA 0.461 4.801 4.340 -0.000 0.000 0.285 52 L C 0.489 177.279 176.870 -0.134 0.000 1.236 52 L CA 0.262 54.996 54.840 -0.177 0.000 0.871 52 L CB 0.219 42.178 42.059 -0.167 0.000 1.121 52 L HN 0.618 nan 8.230 nan 0.000 0.501 53 N N 3.355 122.015 118.700 -0.067 0.000 2.432 53 N HA 0.300 5.039 4.740 -0.000 0.000 0.292 53 N C 0.529 176.034 175.510 -0.008 0.000 1.193 53 N CA -0.886 52.156 53.050 -0.012 0.000 0.878 53 N CB 0.586 39.082 38.487 0.015 0.000 1.252 53 N HN 0.416 nan 8.380 nan 0.000 0.520 54 L N -0.251 120.988 121.223 0.028 0.000 2.081 54 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 54 L C 2.270 179.139 176.870 -0.003 0.000 1.080 54 L CA 1.841 56.685 54.840 0.008 0.000 0.754 54 L CB -1.308 40.770 42.059 0.032 0.000 0.893 54 L HN 0.834 nan 8.230 nan 0.000 0.433 55 Q N 0.011 119.817 119.800 0.010 0.000 1.993 55 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 55 Q C 1.791 177.781 176.000 -0.016 0.000 0.984 55 Q CA 2.128 57.931 55.803 0.000 0.000 0.837 55 Q CB 0.130 28.873 28.738 0.008 0.000 0.902 55 Q HN 0.421 nan 8.270 nan 0.000 0.423 56 D N 0.348 120.735 120.400 -0.022 0.000 2.104 56 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 56 D C 1.771 178.042 176.300 -0.048 0.000 0.994 56 D CA 1.043 55.023 54.000 -0.033 0.000 0.830 56 D CB -0.296 40.482 40.800 -0.038 0.000 0.959 56 D HN 0.202 nan 8.370 nan 0.000 0.452 57 L N 0.679 121.866 121.223 -0.058 0.000 2.012 57 L HA -0.048 4.291 4.340 -0.000 0.000 0.210 57 L C 2.193 179.015 176.870 -0.080 0.000 1.073 57 L CA 2.286 57.077 54.840 -0.083 0.000 0.748 57 L CB -1.040 40.967 42.059 -0.087 0.000 0.891 57 L HN 0.112 nan 8.230 nan 0.000 0.431 58 G N -0.880 107.886 108.800 -0.057 0.000 2.446 58 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 58 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 58 G C 1.713 176.586 174.900 -0.044 0.000 1.168 58 G CA 0.880 45.950 45.100 -0.049 0.000 0.771 58 G HN 0.441 nan 8.290 nan 0.000 0.551 59 R N 0.165 120.644 120.500 -0.036 0.000 2.092 59 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 59 R C 1.629 177.909 176.300 -0.033 0.000 1.119 59 R CA 0.551 56.634 56.100 -0.028 0.000 0.970 59 R CB -0.245 30.043 30.300 -0.021 0.000 0.864 59 R HN 0.450 nan 8.270 nan 0.000 0.440 63 R N 1.039 121.523 120.500 -0.027 0.000 2.651 63 R HA 0.570 4.910 4.340 -0.000 0.000 0.278 63 R C -0.900 175.386 176.300 -0.023 0.000 1.010 63 R CA -0.394 55.690 56.100 -0.026 0.000 0.896 63 R CB 0.982 31.261 30.300 -0.035 0.000 1.211 63 R HN 0.352 nan 8.270 nan 0.000 0.456 64 D N 2.217 122.605 120.400 -0.019 0.000 2.449 64 D HA -0.046 4.594 4.640 -0.000 0.000 0.236 64 D C 0.765 177.054 176.300 -0.018 0.000 1.149 64 D CA 0.368 54.358 54.000 -0.016 0.000 0.878 64 D CB 0.920 41.712 40.800 -0.013 0.000 1.198 64 D HN 0.545 nan 8.370 nan 0.000 0.446 65 K N 1.121 121.512 120.400 -0.014 0.000 2.057 65 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 65 K C 1.742 178.331 176.600 -0.018 0.000 1.049 65 K CA 1.407 57.686 56.287 -0.013 0.000 0.931 65 K CB -0.170 32.328 32.500 -0.004 0.000 0.714 65 K HN 0.291 nan 8.250 nan 0.000 0.440 66 A N 1.743 124.554 122.820 -0.015 0.000 1.883 66 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 66 A C 2.230 179.801 177.584 -0.023 0.000 1.186 66 A CA 1.563 53.590 52.037 -0.018 0.000 0.624 66 A CB -0.730 18.262 19.000 -0.013 0.000 0.822 66 A HN 0.342 nan 8.150 nan 0.000 0.444 67 L N -0.157 121.053 121.223 -0.022 0.000 1.994 67 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 67 L C 2.215 179.066 176.870 -0.031 0.000 1.071 67 L CA 1.703 56.528 54.840 -0.024 0.000 0.745 67 L CB -0.471 41.575 42.059 -0.022 0.000 0.892 67 L HN 0.346 nan 8.230 nan 0.000 0.431 68 I N -0.549 120.000 120.570 -0.035 0.000 2.127 68 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 68 I C 2.392 178.479 176.117 -0.050 0.000 1.075 68 I CA 1.848 63.122 61.300 -0.044 0.000 1.334 68 I CB -1.794 36.179 38.000 -0.045 0.000 1.040 68 I HN 0.302 nan 8.210 nan 0.000 0.405 69 T N 0.385 114.909 114.554 -0.049 0.000 2.720 69 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 69 T C 2.070 176.729 174.700 -0.069 0.000 1.037 69 T CA 1.567 63.626 62.100 -0.067 0.000 1.144 69 T CB -0.291 68.539 68.868 -0.063 0.000 0.864 69 T HN 0.271 nan 8.240 nan 0.000 0.444 70 R N 0.944 121.413 120.500 -0.051 0.000 2.081 70 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 70 R C 2.413 178.687 176.300 -0.044 0.000 1.131 70 R CA 1.606 57.679 56.100 -0.045 0.000 0.960 70 R CB -0.118 30.163 30.300 -0.033 0.000 0.856 70 R HN 0.201 nan 8.270 nan 0.000 0.436 71 K N 0.466 120.841 120.400 -0.042 0.000 2.032 71 K HA -0.122 4.197 4.320 -0.000 0.000 0.209 71 K C 1.864 178.438 176.600 -0.044 0.000 1.048 71 K CA 1.567 57.831 56.287 -0.038 0.000 0.927 71 K CB -0.182 32.295 32.500 -0.039 0.000 0.712 71 K HN 0.108 nan 8.250 nan 0.000 0.441 72 I N 1.023 121.559 120.570 -0.056 0.000 2.179 72 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 72 I C 2.385 178.464 176.117 -0.064 0.000 1.088 72 I CA 1.401 62.663 61.300 -0.062 0.000 1.357 72 I CB -0.962 36.989 38.000 -0.082 0.000 1.051 72 I HN 0.262 nan 8.210 nan 0.000 0.409 73 R N 0.407 120.861 120.500 -0.077 0.000 2.105 73 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 73 R C 2.266 178.538 176.300 -0.046 0.000 1.135 73 R CA 1.628 57.684 56.100 -0.073 0.000 0.967 73 R CB -0.141 30.114 30.300 -0.074 0.000 0.861 73 R HN 0.432 nan 8.270 nan 0.000 0.442 74 E N 0.276 120.453 120.200 -0.038 0.000 2.015 74 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 74 E C 1.911 178.499 176.600 -0.019 0.000 0.991 74 E CA 1.098 57.483 56.400 -0.026 0.000 0.802 74 E CB -0.029 29.658 29.700 -0.023 0.000 0.759 74 E HN 0.289 nan 8.360 nan 0.000 0.447 75 L N 0.897 122.109 121.223 -0.019 0.000 2.079 75 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 75 L C 2.750 179.616 176.870 -0.006 0.000 1.081 75 L CA 1.530 56.364 54.840 -0.010 0.000 0.752 75 L CB -0.491 41.561 42.059 -0.012 0.000 0.896 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 E N 0.533 120.724 120.200 -0.015 0.000 2.051 76 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 76 E C 2.164 178.760 176.600 -0.008 0.000 0.991 76 E CA 1.212 57.606 56.400 -0.010 0.000 0.799 76 E CB -0.232 29.452 29.700 -0.027 0.000 0.748 76 E HN 0.439 nan 8.360 nan 0.000 0.449 77 G N 0.386 109.178 108.800 -0.013 0.000 2.498 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 77 G C 1.431 176.329 174.900 -0.003 0.000 1.119 77 G CA 0.322 45.416 45.100 -0.010 0.000 0.766 77 G HN 0.172 nan 8.290 nan 0.000 0.552 78 R N -0.550 119.950 120.500 0.000 0.000 2.427 78 R HA 0.144 4.483 4.340 -0.000 0.000 0.262 78 R C 0.782 177.089 176.300 0.012 0.000 0.943 78 R CA 0.164 56.267 56.100 0.006 0.000 1.081 78 R CB 0.029 30.333 30.300 0.006 0.000 1.166 78 R HN 0.288 nan 8.270 nan 0.000 0.534 79 N N 0.468 119.175 118.700 0.011 0.000 2.735 79 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 79 N C -0.089 175.436 175.510 0.025 0.000 1.083 79 N CA 0.530 53.590 53.050 0.017 0.000 0.703 79 N CB -1.012 37.485 38.487 0.016 0.000 1.005 79 N HN 0.321 nan 8.380 nan 0.000 0.550 80 L N -2.251 118.987 121.223 0.025 0.000 2.609 80 L HA 0.365 4.705 4.340 -0.000 0.000 0.230 80 L C 0.224 177.115 176.870 0.035 0.000 1.064 80 L CA 0.161 55.021 54.840 0.033 0.000 0.873 80 L CB 0.478 42.555 42.059 0.030 0.000 1.139 80 L HN 0.033 nan 8.230 nan 0.000 0.490 81 V N 0.408 120.339 119.914 0.029 0.000 2.709 81 V HA 0.397 4.516 4.120 -0.000 0.000 0.308 81 V C -0.603 175.523 176.094 0.053 0.000 1.062 81 V CA -0.663 61.660 62.300 0.040 0.000 0.901 81 V CB 2.518 34.349 31.823 0.014 0.000 1.003 81 V HN 0.141 nan 8.190 nan 0.000 0.425 82 R N 3.095 123.655 120.500 0.100 0.000 2.387 82 R HA 0.621 4.961 4.340 -0.000 0.000 0.314 82 R C -0.347 176.051 176.300 0.163 0.000 0.958 82 R CA -0.752 55.411 56.100 0.105 0.000 0.846 82 R CB 1.254 31.607 30.300 0.089 0.000 1.147 82 R HN 0.754 nan 8.270 nan 0.000 0.447 83 R N 2.160 122.729 120.500 0.115 0.000 2.459 83 R HA 0.178 4.518 4.340 -0.000 0.000 0.281 83 R C -1.031 175.413 176.300 0.239 0.000 1.050 83 R CA -0.080 56.114 56.100 0.158 0.000 1.055 83 R CB 1.038 31.348 30.300 0.016 0.000 1.045 83 R HN 0.693 nan 8.270 nan 0.000 0.495 84 E N 2.295 122.709 120.200 0.355 0.000 2.311 84 E HA 0.219 4.569 4.350 -0.000 0.000 0.281 84 E C -1.038 175.717 176.600 0.258 0.000 0.905 84 E CA -0.740 55.821 56.400 0.268 0.000 0.778 84 E CB 1.088 30.878 29.700 0.151 0.000 1.240 84 E HN 0.516 nan 8.360 nan 0.000 0.410 85 R N 2.142 122.705 120.500 0.104 0.000 2.679 85 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 85 R C 0.362 176.618 176.300 -0.073 0.000 1.044 85 R CA -0.231 55.777 56.100 -0.153 0.000 1.105 85 R CB 0.317 30.500 30.300 -0.194 0.000 0.989 85 R HN 0.408 nan 8.270 nan 0.000 0.447 86 N N 2.814 121.437 118.700 -0.128 0.000 2.442 86 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 86 N C -1.896 173.583 175.510 -0.052 0.000 1.138 86 N CA -1.599 51.421 53.050 -0.049 0.000 0.956 86 N CB 1.288 39.739 38.487 -0.059 0.000 1.067 86 N HN 0.254 nan 8.380 nan 0.000 0.474 87 P HA -0.122 nan 4.420 nan 0.000 0.220 87 P C 0.939 178.223 177.300 -0.027 0.000 1.144 87 P CA 1.263 64.349 63.100 -0.023 0.000 0.800 87 P CB 0.369 32.064 31.700 -0.008 0.000 0.772 88 S N -2.995 112.689 115.700 -0.026 0.000 2.566 88 S HA 0.032 4.501 4.470 -0.000 0.000 0.234 88 S C 1.848 176.426 174.600 -0.037 0.000 1.075 88 S CA 0.137 58.321 58.200 -0.026 0.000 0.926 88 S CB -0.822 62.369 63.200 -0.016 0.000 0.811 88 S HN -0.034 nan 8.310 nan 0.000 0.518 89 D N 0.303 120.673 120.400 -0.049 0.000 2.162 89 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 89 D C 1.366 177.611 176.300 -0.092 0.000 0.964 89 D CA 1.365 55.328 54.000 -0.062 0.000 0.847 89 D CB 0.116 40.879 40.800 -0.062 0.000 0.988 89 D HN 0.290 nan 8.370 nan 0.000 0.480 90 Q N -0.477 119.246 119.800 -0.128 0.000 3.582 90 Q HA -0.271 4.069 4.340 -0.000 0.000 0.212 90 Q C 1.482 177.314 176.000 -0.280 0.000 2.682 90 Q CA 2.199 57.899 55.803 -0.172 0.000 0.372 90 Q CB -1.268 27.405 28.738 -0.109 0.000 0.312 90 Q HN 0.274 nan 8.270 nan 0.000 0.562 91 R N 0.315 120.686 120.500 -0.216 0.000 2.276 91 R HA 0.189 4.529 4.340 -0.000 0.000 0.203 91 R C 0.150 176.253 176.300 -0.328 0.000 1.017 91 R CA 0.883 56.848 56.100 -0.226 0.000 1.010 91 R CB 0.192 30.437 30.300 -0.092 0.000 0.900 91 R HN 0.192 nan 8.270 nan 0.000 0.469 92 S N -0.526 114.987 115.700 -0.312 0.000 2.617 92 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 92 S C -0.843 173.532 174.600 -0.375 0.000 1.189 92 S CA -0.746 57.326 58.200 -0.212 0.000 1.036 92 S CB 0.587 63.742 63.200 -0.074 0.000 1.014 92 S HN 0.107 nan 8.310 nan 0.000 0.522 93 F N 1.699 121.662 119.950 0.021 0.000 2.508 93 F HA 0.482 5.009 4.527 -0.000 0.000 0.325 93 F C 0.560 176.384 175.800 0.041 0.000 1.090 93 F CA -0.729 57.295 58.000 0.040 0.000 0.945 93 F CB 1.816 40.837 39.000 0.034 0.000 1.156 93 F HN 0.446 nan 8.300 nan 0.000 0.463 94 Q N 2.984 122.951 119.800 0.278 0.000 2.293 94 Q HA 0.567 4.907 4.340 -0.000 0.000 0.261 94 Q C -1.169 174.922 176.000 0.152 0.000 0.960 94 Q CA -0.813 55.091 55.803 0.169 0.000 0.882 94 Q CB 2.552 31.463 28.738 0.289 0.000 1.275 94 Q HN 0.554 nan 8.270 nan 0.000 0.445 95 L N 3.104 124.249 121.223 -0.131 0.000 2.292 95 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 95 L C -0.753 175.857 176.870 -0.435 0.000 1.065 95 L CA -0.182 54.581 54.840 -0.130 0.000 0.806 95 L CB 0.225 42.212 42.059 -0.121 0.000 1.175 95 L HN 0.487 nan 8.230 nan 0.000 0.431 96 F N 2.389 122.341 119.950 0.003 0.000 2.603 96 F HA 0.538 5.065 4.527 -0.000 0.000 0.317 96 F C -0.397 175.397 175.800 -0.010 0.000 1.066 96 F CA -0.832 57.166 58.000 -0.002 0.000 0.941 96 F CB 1.646 40.651 39.000 0.008 0.000 1.291 96 F HN 0.098 nan 8.300 nan 0.000 0.472 97 L N 1.121 122.446 121.223 0.170 0.000 2.325 97 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 97 L C 0.445 177.379 176.870 0.107 0.000 1.054 97 L CA -0.386 54.510 54.840 0.093 0.000 0.804 97 L CB 1.589 43.674 42.059 0.043 0.000 1.200 97 L HN 0.796 nan 8.230 nan 0.000 0.436 98 T N -1.929 112.670 114.554 0.076 0.000 2.847 98 T HA 0.236 4.586 4.350 -0.000 0.000 0.279 98 T C 0.672 175.406 174.700 0.057 0.000 0.984 98 T CA -0.550 61.586 62.100 0.060 0.000 0.988 98 T CB 0.656 69.550 68.868 0.044 0.000 1.040 98 T HN 0.514 nan 8.240 nan 0.000 0.528 99 D N -0.318 120.109 120.400 0.045 0.000 2.218 99 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 99 D C 1.866 178.194 176.300 0.047 0.000 0.976 99 D CA 1.176 55.202 54.000 0.044 0.000 0.853 99 D CB -0.060 40.760 40.800 0.032 0.000 0.939 99 D HN 0.847 nan 8.370 nan 0.000 0.481 100 E N -0.155 120.071 120.200 0.043 0.000 2.107 100 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 100 E C 2.140 178.776 176.600 0.060 0.000 0.982 100 E CA 1.025 57.452 56.400 0.045 0.000 0.809 100 E CB -0.131 29.591 29.700 0.036 0.000 0.756 100 E HN 0.294 nan 8.360 nan 0.000 0.459 101 G N 1.112 109.949 108.800 0.062 0.000 2.403 101 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 101 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 101 G C 1.466 176.432 174.900 0.109 0.000 1.154 101 G CA 0.474 45.618 45.100 0.074 0.000 0.784 101 G HN 0.260 nan 8.290 nan 0.000 0.538 102 L N 1.194 122.479 121.223 0.103 0.000 2.141 102 L HA 0.247 4.587 4.340 -0.000 0.000 0.209 102 L C 3.006 179.960 176.870 0.140 0.000 1.094 102 L CA 1.773 56.696 54.840 0.138 0.000 0.763 102 L CB -0.528 41.593 42.059 0.104 0.000 0.908 102 L HN 0.227 nan 8.230 nan 0.000 0.437 103 A N -0.583 122.296 122.820 0.098 0.000 1.873 103 A HA -0.184 4.135 4.320 -0.000 0.000 0.215 103 A C 2.368 180.014 177.584 0.104 0.000 1.186 103 A CA 1.875 53.959 52.037 0.078 0.000 0.616 103 A CB -0.812 18.219 19.000 0.053 0.000 0.823 103 A HN 0.470 nan 8.150 nan 0.000 0.442 104 I N -1.208 119.433 120.570 0.118 0.000 2.315 104 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 104 I C 2.453 178.646 176.117 0.127 0.000 1.117 104 I CA 2.076 63.454 61.300 0.129 0.000 1.404 104 I CB -0.205 37.852 38.000 0.096 0.000 1.071 104 I HN 0.636 nan 8.210 nan 0.000 0.419 105 H N 0.966 120.068 119.070 0.053 0.000 2.321 105 H HA -0.224 4.331 4.556 -0.000 0.000 0.300 105 H C 2.182 177.542 175.328 0.053 0.000 1.087 105 H CA 2.274 58.347 56.048 0.042 0.000 1.319 105 H CB -0.241 29.544 29.762 0.038 0.000 1.379 105 H HN 0.394 nan 8.280 nan 0.000 0.501 106 Q N -0.870 118.830 119.800 -0.166 0.000 2.061 106 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 106 Q C 2.305 178.268 176.000 -0.063 0.000 0.984 106 Q CA 1.691 57.379 55.803 -0.192 0.000 0.846 106 Q CB -0.318 28.398 28.738 -0.037 0.000 0.902 106 Q HN 0.733 nan 8.270 nan 0.000 0.421 107 H N -0.391 118.623 119.070 -0.093 0.000 2.321 107 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 107 H C 1.958 177.239 175.328 -0.079 0.000 1.087 107 H CA 0.903 56.912 56.048 -0.066 0.000 1.319 107 H CB 0.173 29.916 29.762 -0.033 0.000 1.379 107 H HN 0.307 nan 8.280 nan 0.000 0.501 108 A N 0.523 123.290 122.820 -0.090 0.000 1.972 108 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 108 A C 2.193 179.698 177.584 -0.132 0.000 1.169 108 A CA 1.725 53.669 52.037 -0.155 0.000 0.635 108 A CB -0.344 18.611 19.000 -0.075 0.000 0.810 108 A HN 0.495 nan 8.150 nan 0.000 0.446 109 E N 0.026 120.126 120.200 -0.167 0.000 2.072 109 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 109 E C 2.092 178.628 176.600 -0.107 0.000 0.985 109 E CA 1.298 57.603 56.400 -0.158 0.000 0.801 109 E CB -0.405 29.132 29.700 -0.273 0.000 0.750 109 E HN 0.483 nan 8.360 nan 0.000 0.452 110 A N 0.486 123.263 122.820 -0.071 0.000 1.972 110 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 110 A C 1.319 178.873 177.584 -0.049 0.000 1.169 110 A CA 0.686 52.704 52.037 -0.031 0.000 0.635 110 A CB -0.590 18.425 19.000 0.024 0.000 0.810 110 A HN 0.252 nan 8.150 nan 0.000 0.446 114 R N 1.330 121.773 120.500 -0.095 0.000 2.092 114 R HA 0.107 4.447 4.340 -0.000 0.000 0.231 114 R C 1.722 177.995 176.300 -0.046 0.000 1.119 114 R CA 1.862 57.937 56.100 -0.042 0.000 0.970 114 R CB -0.333 29.945 30.300 -0.037 0.000 0.864 114 R HN 0.355 nan 8.270 nan 0.000 0.440 115 V N 0.400 120.245 119.914 -0.117 0.000 2.515 115 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 115 V C 1.711 177.800 176.094 -0.009 0.000 1.058 115 V CA 1.920 64.160 62.300 -0.100 0.000 1.064 115 V CB -0.558 31.174 31.823 -0.152 0.000 0.675 115 V HN 0.487 nan 8.190 nan 0.000 0.461 116 H N -0.447 118.646 119.070 0.038 0.000 2.357 116 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 116 H C 2.160 177.598 175.328 0.185 0.000 1.082 116 H CA 1.230 57.371 56.048 0.156 0.000 1.342 116 H CB 0.087 29.970 29.762 0.201 0.000 1.389 116 H HN 0.393 nan 8.280 nan 0.000 0.511 117 D N 0.391 120.932 120.400 0.234 0.000 2.178 117 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 117 D C 2.014 178.377 176.300 0.104 0.000 0.980 117 D CA 0.984 55.081 54.000 0.162 0.000 0.842 117 D CB -0.163 40.695 40.800 0.097 0.000 0.948 117 D HN 0.559 nan 8.370 nan 0.000 0.472 118 E N 0.525 120.755 120.200 0.049 0.000 2.028 118 E HA -0.109 4.240 4.350 -0.000 0.000 0.190 118 E C 2.284 178.859 176.600 -0.042 0.000 0.984 118 E CA 0.352 56.755 56.400 0.004 0.000 0.800 118 E CB -0.146 29.543 29.700 -0.018 0.000 0.758 118 E HN 0.178 nan 8.360 nan 0.000 0.448 119 L N -0.238 120.899 121.223 -0.143 0.000 2.043 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 119 L C 1.912 178.475 176.870 -0.512 0.000 1.075 119 L CA 1.350 55.948 54.840 -0.403 0.000 0.752 119 L CB -0.268 41.346 42.059 -0.742 0.000 0.891 119 L HN 0.209 nan 8.230 nan 0.000 0.432 120 F N -1.648 118.338 119.950 0.059 0.000 2.695 120 F HA 0.260 4.787 4.527 0.000 0.000 0.303 120 F C 2.108 177.928 175.800 0.033 0.000 1.091 120 F CA 0.208 58.233 58.000 0.041 0.000 1.300 120 F CB -0.345 38.671 39.000 0.027 0.000 1.071 120 F HN -0.092 nan 8.300 nan 0.000 0.578 121 A N 1.562 124.463 122.820 0.135 0.000 1.978 121 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 121 A C -0.054 177.575 177.584 0.075 0.000 1.170 121 A CA 1.358 53.451 52.037 0.094 0.000 0.636 121 A CB -1.835 17.201 19.000 0.058 0.000 0.810 121 A HN 0.210 nan 8.150 nan 0.000 0.448 122 P HA 0.066 nan 4.420 nan 0.000 0.237 122 P C -0.032 177.305 177.300 0.060 0.000 1.178 122 P CA 0.598 63.727 63.100 0.049 0.000 0.766 122 P CB -0.057 31.661 31.700 0.030 0.000 0.876 123 L N 0.837 122.115 121.223 0.093 0.000 2.282 123 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 123 L C 1.208 178.115 176.870 0.063 0.000 1.033 123 L CA -0.758 54.132 54.840 0.083 0.000 0.807 123 L CB 1.439 43.569 42.059 0.118 0.000 1.209 123 L HN -0.084 nan 8.230 nan 0.000 0.423 124 T N -0.078 114.500 114.554 0.039 0.000 2.748 124 T HA 0.141 4.491 4.350 -0.000 0.000 0.304 124 T C -1.852 172.862 174.700 0.022 0.000 1.041 124 T CA -1.250 60.867 62.100 0.028 0.000 1.033 124 T CB 0.767 69.645 68.868 0.017 0.000 0.995 124 T HN 0.331 nan 8.240 nan 0.000 0.536 125 P HA -0.056 nan 4.420 nan 0.000 0.216 125 P C 1.763 179.062 177.300 -0.002 0.000 1.150 125 P CA 0.462 63.565 63.100 0.005 0.000 0.837 125 P CB -0.171 31.531 31.700 0.004 0.000 0.786 126 V N -0.006 119.906 119.914 -0.002 0.000 2.295 126 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 126 V C 2.268 178.359 176.094 -0.005 0.000 1.049 126 V CA 1.846 64.141 62.300 -0.008 0.000 1.024 126 V CB -1.122 30.695 31.823 -0.009 0.000 0.648 126 V HN 0.174 nan 8.190 nan 0.000 0.447 127 E N -0.413 119.789 120.200 0.004 0.000 2.077 127 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 127 E C 2.358 178.963 176.600 0.008 0.000 0.989 127 E CA 1.386 57.792 56.400 0.010 0.000 0.800 127 E CB -0.132 29.581 29.700 0.021 0.000 0.746 127 E HN 0.655 nan 8.360 nan 0.000 0.452 128 Q N 0.005 119.806 119.800 0.001 0.000 2.050 128 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 128 Q C 2.221 178.199 176.000 -0.036 0.000 0.980 128 Q CA 1.388 57.174 55.803 -0.028 0.000 0.840 128 Q CB -0.149 28.565 28.738 -0.040 0.000 0.898 128 Q HN 0.241 nan 8.270 nan 0.000 0.424 129 A N 0.198 123.006 122.820 -0.021 0.000 1.972 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 129 A C 2.180 179.775 177.584 0.018 0.000 1.169 129 A CA 1.808 53.838 52.037 -0.011 0.000 0.635 129 A CB -0.711 18.279 19.000 -0.016 0.000 0.810 129 A HN 0.315 nan 8.150 nan 0.000 0.446 130 T N 0.012 114.574 114.554 0.014 0.000 2.777 130 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 130 T C 1.835 176.574 174.700 0.065 0.000 1.040 130 T CA 1.361 63.488 62.100 0.044 0.000 1.141 130 T CB -0.347 68.532 68.868 0.018 0.000 0.868 130 T HN 0.311 nan 8.240 nan 0.000 0.444 131 L N 2.621 123.858 121.223 0.023 0.000 1.989 131 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 131 L C 2.631 179.498 176.870 -0.006 0.000 1.071 131 L CA 1.769 56.612 54.840 0.005 0.000 0.749 131 L CB -1.095 40.957 42.059 -0.012 0.000 0.890 131 L HN 0.278 nan 8.230 nan 0.000 0.431 132 V N -2.285 117.618 119.914 -0.019 0.000 2.255 132 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 132 V C 2.625 178.721 176.094 0.004 0.000 1.051 132 V CA 2.254 64.538 62.300 -0.027 0.000 1.018 132 V CB -1.623 30.178 31.823 -0.037 0.000 0.641 132 V HN 0.724 nan 8.190 nan 0.000 0.445 133 H N 0.820 119.870 119.070 -0.034 0.000 2.289 133 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 133 H C 2.235 177.552 175.328 -0.018 0.000 1.091 133 H CA 2.773 58.807 56.048 -0.023 0.000 1.274 133 H CB -0.143 29.606 29.762 -0.022 0.000 1.364 133 H HN 0.469 nan 8.280 nan 0.000 0.490 134 L N 0.406 121.581 121.223 -0.079 0.000 2.079 134 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 134 L C 3.044 179.843 176.870 -0.120 0.000 1.081 134 L CA 0.887 55.658 54.840 -0.114 0.000 0.752 134 L CB -0.354 41.703 42.059 -0.003 0.000 0.896 134 L HN 0.273 nan 8.230 nan 0.000 0.433 135 L N -0.815 120.361 121.223 -0.077 0.000 2.093 135 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 135 L C 2.222 179.051 176.870 -0.068 0.000 1.085 135 L CA 0.952 55.761 54.840 -0.052 0.000 0.755 135 L CB -0.596 41.447 42.059 -0.026 0.000 0.904 135 L HN 0.276 nan 8.230 nan 0.000 0.435 136 D N -0.297 120.043 120.400 -0.100 0.000 2.117 136 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 136 D C 2.209 178.439 176.300 -0.116 0.000 0.982 136 D CA 0.968 54.911 54.000 -0.094 0.000 0.828 136 D CB -0.108 40.637 40.800 -0.092 0.000 0.967 136 D HN 0.337 nan 8.370 nan 0.000 0.464 137 Q N -0.077 119.601 119.800 -0.202 0.000 2.077 137 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 137 Q C 2.363 178.315 176.000 -0.080 0.000 0.989 137 Q CA 1.270 56.969 55.803 -0.173 0.000 0.853 137 Q CB -0.162 28.425 28.738 -0.250 0.000 0.907 137 Q HN 0.309 nan 8.270 nan 0.000 0.418 138 C N -0.027 119.234 119.300 -0.065 0.000 2.410 138 C HA -0.097 4.362 4.460 -0.000 0.000 0.281 138 C C 1.191 176.174 174.990 -0.012 0.000 1.318 138 C CA -0.091 58.912 59.018 -0.024 0.000 1.776 138 C CB -0.956 26.775 27.740 -0.014 0.000 1.942 138 C HN 0.225 nan 8.230 nan 0.000 0.508 139 L N 0.000 121.211 121.223 -0.020 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 139 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 139 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502