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 2wu5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 R N 1.518 122.022 120.500 0.006 0.000 2.407 2 R HA 0.857 5.197 4.340 0.000 0.000 0.303 2 R C -1.781 174.511 176.300 -0.013 0.000 0.981 2 R CA -0.546 55.561 56.100 0.012 0.000 0.905 2 R CB 1.309 31.616 30.300 0.011 0.000 1.099 2 R HN 0.816 nan 8.270 nan 0.000 0.459 3 L N 3.345 124.567 121.223 -0.000 0.000 2.329 3 L HA 0.465 4.806 4.340 0.000 0.000 0.279 3 L C -0.422 176.361 176.870 -0.145 0.000 1.014 3 L CA -0.646 54.128 54.840 -0.111 0.000 0.814 3 L CB 2.096 44.108 42.059 -0.078 0.000 1.257 3 L HN 0.596 nan 8.230 nan 0.000 0.424 4 E N 2.657 122.661 120.200 -0.326 0.000 2.187 4 E HA 0.572 4.923 4.350 0.000 0.000 0.268 4 E C -1.550 174.804 176.600 -0.409 0.000 0.896 4 E CA -0.497 55.785 56.400 -0.197 0.000 0.766 4 E CB 2.268 31.913 29.700 -0.090 0.000 1.142 4 E HN 0.229 nan 8.360 nan 0.000 0.408 5 F N 0.575 120.580 119.950 0.092 0.000 2.561 5 F HA 0.399 4.926 4.527 0.001 0.000 0.321 5 F C 0.305 176.188 175.800 0.138 0.000 1.065 5 F CA -0.923 57.137 58.000 0.100 0.000 0.934 5 F CB 2.263 41.319 39.000 0.094 0.000 1.215 5 F HN 0.228 nan 8.300 nan 0.000 0.471 6 S N 3.385 119.262 115.700 0.295 0.000 2.669 6 S HA 0.691 5.162 4.470 0.000 0.000 0.315 6 S C -0.999 173.743 174.600 0.237 0.000 1.106 6 S CA -0.394 57.945 58.200 0.231 0.000 1.107 6 S CB -0.129 63.152 63.200 0.135 0.000 0.990 6 S HN 0.492 nan 8.310 nan 0.000 0.471 7 I N 4.437 125.177 120.570 0.283 0.000 2.441 7 I HA 0.335 4.505 4.170 0.000 0.000 0.295 7 I C -0.532 175.725 176.117 0.232 0.000 0.994 7 I CA -1.114 60.319 61.300 0.223 0.000 1.144 7 I CB 1.490 39.554 38.000 0.108 0.000 1.314 7 I HN 0.618 nan 8.210 nan 0.000 0.445 8 Y N 6.587 126.941 120.300 0.090 0.000 2.569 8 Y HA 0.187 4.737 4.550 0.000 0.000 0.332 8 Y C -0.122 175.846 175.900 0.114 0.000 1.120 8 Y CA 0.117 58.269 58.100 0.086 0.000 1.416 8 Y CB 0.212 38.704 38.460 0.053 0.000 1.210 8 Y HN 0.419 nan 8.280 nan 0.000 0.528 9 R N 5.946 126.382 120.500 -0.108 0.000 2.599 9 R HA 0.388 4.728 4.340 0.000 0.000 0.295 9 R C -2.085 174.211 176.300 -0.007 0.000 0.963 9 R CA -1.177 54.940 56.100 0.027 0.000 0.883 9 R CB 1.740 32.073 30.300 0.055 0.000 1.171 9 R HN 0.804 nan 8.270 nan 0.000 0.450 10 Y N 1.609 121.901 120.300 -0.012 0.000 2.376 10 Y HA 0.303 4.854 4.550 0.000 0.000 0.321 10 Y C -1.674 174.249 175.900 0.038 0.000 1.189 10 Y CA -0.849 57.248 58.100 -0.004 0.000 1.069 10 Y CB 1.699 40.189 38.460 0.050 0.000 1.292 10 Y HN 0.602 nan 8.280 nan 0.000 0.430 11 N N 8.353 126.641 118.700 -0.687 0.000 2.549 11 N HA 0.418 5.158 4.740 0.000 0.000 0.281 11 N C -2.471 172.604 175.510 -0.725 0.000 1.084 11 N CA -2.510 50.202 53.050 -0.563 0.000 0.862 11 N CB 2.504 40.848 38.487 -0.237 0.000 1.333 11 N HN 0.342 nan 8.380 nan 0.000 0.523 12 P HA -0.100 nan 4.420 nan 0.000 0.218 12 P C 0.037 177.229 177.300 -0.180 0.000 1.146 12 P CA 1.188 64.063 63.100 -0.375 0.000 0.813 12 P CB 0.493 32.141 31.700 -0.088 0.000 0.778 13 D N -1.486 118.819 120.400 -0.159 0.000 2.355 13 D HA 0.022 4.662 4.640 0.000 0.000 0.218 13 D C 1.654 177.902 176.300 -0.087 0.000 1.004 13 D CA 0.426 54.372 54.000 -0.090 0.000 0.880 13 D CB 0.426 41.185 40.800 -0.067 0.000 0.911 13 D HN 0.118 nan 8.370 nan 0.000 0.528 14 V N -0.312 119.525 119.914 -0.127 0.000 3.177 14 V HA 0.035 4.155 4.120 0.000 0.000 0.219 14 V C 0.121 176.161 176.094 -0.089 0.000 1.344 14 V CA 0.048 62.292 62.300 -0.094 0.000 1.324 14 V CB 0.869 32.638 31.823 -0.090 0.000 1.165 14 V HN -0.058 nan 8.190 nan 0.000 0.510 15 D N 1.572 121.885 120.400 -0.144 0.000 2.264 15 D HA 0.132 4.773 4.640 0.000 0.000 0.250 15 D C 0.367 176.676 176.300 0.015 0.000 1.113 15 D CA 0.053 54.011 54.000 -0.070 0.000 0.871 15 D CB 1.998 42.755 40.800 -0.072 0.000 1.167 15 D HN 0.141 nan 8.370 nan 0.000 0.447 16 D N 1.413 121.841 120.400 0.047 0.000 2.183 16 D HA -0.019 4.621 4.640 0.000 0.000 0.203 16 D C -0.174 176.206 176.300 0.134 0.000 0.969 16 D CA 0.586 54.631 54.000 0.074 0.000 0.842 16 D CB 0.494 41.319 40.800 0.040 0.000 0.957 16 D HN 0.480 nan 8.370 nan 0.000 0.484 17 A N -0.799 122.109 122.820 0.147 0.000 2.610 17 A HA 0.599 4.919 4.320 0.000 0.000 0.291 17 A C -2.705 174.964 177.584 0.143 0.000 1.086 17 A CA -1.156 50.963 52.037 0.138 0.000 0.677 17 A CB 0.799 19.826 19.000 0.046 0.000 1.278 17 A HN -0.114 nan 8.150 nan 0.000 0.414 18 P HA 0.431 nan 4.420 nan 0.000 0.270 18 P C -0.575 176.617 177.300 -0.181 0.000 1.227 18 P CA 0.085 63.100 63.100 -0.141 0.000 0.788 18 P CB 0.304 31.813 31.700 -0.318 0.000 0.926 19 R N -0.413 119.903 120.500 -0.307 0.000 2.712 19 R HA 0.668 5.008 4.340 0.000 0.000 0.272 19 R C -1.371 174.821 176.300 -0.179 0.000 1.032 19 R CA -0.972 55.025 56.100 -0.173 0.000 0.874 19 R CB 0.711 30.964 30.300 -0.079 0.000 1.256 19 R HN 0.114 nan 8.270 nan 0.000 0.468 20 M N 1.818 121.379 119.600 -0.064 0.000 2.268 20 M HA 0.354 4.834 4.480 0.000 0.000 0.344 20 M C -0.699 175.621 176.300 0.034 0.000 1.106 20 M CA -0.354 54.952 55.300 0.011 0.000 1.010 20 M CB 1.417 34.044 32.600 0.044 0.000 1.649 20 M HN 0.713 nan 8.290 nan 0.000 0.443 21 Q N 1.670 121.525 119.800 0.092 0.000 2.337 21 Q HA 0.343 4.683 4.340 0.000 0.000 0.266 21 Q C -1.354 174.689 176.000 0.073 0.000 1.023 21 Q CA -0.665 55.164 55.803 0.044 0.000 0.829 21 Q CB 1.863 30.621 28.738 0.032 0.000 1.306 21 Q HN 0.518 nan 8.270 nan 0.000 0.449 22 D N 2.746 123.114 120.400 -0.052 0.000 2.304 22 D HA 0.232 4.872 4.640 0.000 0.000 0.250 22 D C -1.212 175.003 176.300 -0.142 0.000 1.107 22 D CA 0.580 54.581 54.000 0.002 0.000 0.885 22 D CB 0.482 41.275 40.800 -0.012 0.000 1.192 22 D HN 0.369 nan 8.370 nan 0.000 0.436 23 Y N 0.078 120.464 120.300 0.142 0.000 2.462 23 Y HA 0.379 4.929 4.550 0.000 0.000 0.346 23 Y C 0.415 176.454 175.900 0.232 0.000 0.976 23 Y CA -0.667 57.531 58.100 0.163 0.000 1.044 23 Y CB 2.361 40.905 38.460 0.140 0.000 1.230 23 Y HN 0.070 nan 8.280 nan 0.000 0.455 24 T N 3.989 118.731 114.554 0.314 0.000 2.841 24 T HA 0.607 4.957 4.350 0.000 0.000 0.283 24 T C -1.835 173.015 174.700 0.250 0.000 1.000 24 T CA -0.544 61.704 62.100 0.246 0.000 0.977 24 T CB 1.208 70.149 68.868 0.122 0.000 0.979 24 T HN 0.384 nan 8.240 nan 0.000 0.446 25 L N 3.235 124.612 121.223 0.256 0.000 2.491 25 L HA 0.445 4.785 4.340 0.000 0.000 0.267 25 L C -0.689 176.267 176.870 0.143 0.000 0.971 25 L CA -0.497 54.466 54.840 0.206 0.000 0.857 25 L CB 1.589 43.808 42.059 0.267 0.000 1.226 25 L HN 0.442 nan 8.230 nan 0.000 0.408 26 E N 3.596 123.852 120.200 0.093 0.000 2.351 26 E HA 0.461 4.812 4.350 0.000 0.000 0.266 26 E C -0.344 176.293 176.600 0.062 0.000 1.031 26 E CA 0.169 56.608 56.400 0.064 0.000 0.911 26 E CB 1.251 30.980 29.700 0.048 0.000 0.986 26 E HN 0.659 nan 8.360 nan 0.000 0.446 27 A N 3.303 126.155 122.820 0.053 0.000 2.354 27 A HA 0.277 4.597 4.320 0.000 0.000 0.321 27 A C -0.279 177.324 177.584 0.031 0.000 1.125 27 A CA -0.801 51.264 52.037 0.048 0.000 0.799 27 A CB 1.148 20.181 19.000 0.055 0.000 1.293 27 A HN 0.473 nan 8.150 nan 0.000 0.452 28 D N 0.504 120.920 120.400 0.027 0.000 2.417 28 D HA 0.028 4.668 4.640 0.000 0.000 0.250 28 D C 1.073 177.382 176.300 0.015 0.000 1.166 28 D CA 0.341 54.352 54.000 0.019 0.000 0.881 28 D CB 1.029 41.839 40.800 0.017 0.000 1.164 28 D HN 0.664 nan 8.370 nan 0.000 0.467 29 E N 2.202 122.409 120.200 0.012 0.000 2.070 29 E HA -0.146 4.204 4.350 0.000 0.000 0.197 29 E C 1.089 177.693 176.600 0.007 0.000 1.004 29 E CA 1.141 57.546 56.400 0.008 0.000 0.805 29 E CB -0.022 29.682 29.700 0.006 0.000 0.744 29 E HN 0.565 nan 8.360 nan 0.000 0.451 30 G N 0.387 109.191 108.800 0.007 0.000 4.125 30 G HA2 0.119 4.079 3.960 0.000 0.000 0.301 30 G HA3 0.119 4.079 3.960 0.000 0.000 0.301 30 G C -0.252 174.652 174.900 0.007 0.000 1.273 30 G CA -0.437 44.667 45.100 0.006 0.000 1.095 30 G HN -0.041 nan 8.290 nan 0.000 0.582 31 R N 0.691 121.196 120.500 0.009 0.000 2.533 31 R HA 0.274 4.614 4.340 0.000 0.000 0.288 31 R C -2.250 174.057 176.300 0.012 0.000 1.039 31 R CA -0.618 55.487 56.100 0.010 0.000 0.909 31 R CB 1.832 32.139 30.300 0.012 0.000 1.195 31 R HN 0.076 nan 8.270 nan 0.000 0.438 32 D N 6.122 126.528 120.400 0.010 0.000 2.412 32 D HA 0.233 4.873 4.640 0.000 0.000 0.224 32 D C 0.121 176.428 176.300 0.012 0.000 1.093 32 D CA -0.384 53.623 54.000 0.011 0.000 0.850 32 D CB 0.814 41.618 40.800 0.007 0.000 1.046 32 D HN 0.503 nan 8.370 nan 0.000 0.507 33 M N 0.959 120.569 119.600 0.018 0.000 2.471 33 M HA 0.504 4.985 4.480 0.000 0.000 0.309 33 M C -0.102 176.207 176.300 0.014 0.000 1.186 33 M CA -0.882 54.428 55.300 0.016 0.000 1.008 33 M CB 1.445 34.058 32.600 0.021 0.000 1.551 33 M HN -0.047 nan 8.290 nan 0.000 0.477 34 M N 1.640 121.242 119.600 0.003 0.000 2.227 34 M HA 0.164 4.645 4.480 0.000 0.000 0.316 34 M C 0.885 177.178 176.300 -0.013 0.000 1.144 34 M CA -0.457 54.840 55.300 -0.005 0.000 1.121 34 M CB 0.621 33.213 32.600 -0.015 0.000 1.440 34 M HN 0.980 nan 8.290 nan 0.000 0.473 35 L N 2.255 123.466 121.223 -0.020 0.000 2.079 35 L HA -0.183 4.157 4.340 0.000 0.000 0.210 35 L C 1.877 178.666 176.870 -0.135 0.000 1.081 35 L CA 1.726 56.540 54.840 -0.043 0.000 0.752 35 L CB -0.812 41.222 42.059 -0.042 0.000 0.896 35 L HN 0.712 nan 8.230 nan 0.000 0.433 36 L N -0.377 120.771 121.223 -0.125 0.000 2.079 36 L HA -0.223 4.118 4.340 0.000 0.000 0.210 36 L C 2.075 178.872 176.870 -0.122 0.000 1.081 36 L CA 1.883 56.629 54.840 -0.156 0.000 0.752 36 L CB -1.060 40.953 42.059 -0.077 0.000 0.896 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 D N -0.086 120.272 120.400 -0.069 0.000 2.123 37 D HA -0.199 4.442 4.640 0.000 0.000 0.196 37 D C 2.166 178.424 176.300 -0.070 0.000 0.992 37 D CA 1.632 55.606 54.000 -0.042 0.000 0.833 37 D CB -0.206 40.584 40.800 -0.016 0.000 0.954 37 D HN 0.518 nan 8.370 nan 0.000 0.455 38 A N 0.822 123.579 122.820 -0.106 0.000 1.873 38 A HA -0.102 4.218 4.320 0.000 0.000 0.215 38 A C 2.461 179.857 177.584 -0.313 0.000 1.186 38 A CA 0.817 52.750 52.037 -0.173 0.000 0.616 38 A CB -0.814 18.087 19.000 -0.164 0.000 0.823 38 A HN 0.179 nan 8.150 nan 0.000 0.442 39 L N -0.437 120.542 121.223 -0.407 0.000 2.012 39 L HA -0.225 4.115 4.340 0.000 0.000 0.210 39 L C 2.527 179.276 176.870 -0.201 0.000 1.073 39 L CA 1.498 56.011 54.840 -0.544 0.000 0.748 39 L CB -0.596 40.852 42.059 -1.018 0.000 0.891 39 L HN 0.394 nan 8.230 nan 0.000 0.431 40 I N -0.624 119.920 120.570 -0.043 0.000 2.208 40 I HA -0.326 3.844 4.170 0.000 0.000 0.245 40 I C 2.601 178.751 176.117 0.055 0.000 1.097 40 I CA 1.405 62.788 61.300 0.138 0.000 1.363 40 I CB -0.303 37.755 38.000 0.097 0.000 1.051 40 I HN 0.394 nan 8.210 nan 0.000 0.413 41 Q N 0.349 120.141 119.800 -0.013 0.000 2.172 41 Q HA -0.107 4.234 4.340 0.000 0.000 0.200 41 Q C 2.383 178.376 176.000 -0.012 0.000 0.964 41 Q CA 1.089 56.887 55.803 -0.008 0.000 0.855 41 Q CB -0.025 28.706 28.738 -0.012 0.000 0.918 41 Q HN 0.538 nan 8.270 nan 0.000 0.444 42 L N 0.746 121.923 121.223 -0.076 0.000 2.131 42 L HA -0.174 4.166 4.340 0.000 0.000 0.210 42 L C 2.461 179.334 176.870 0.005 0.000 1.092 42 L CA 1.071 55.863 54.840 -0.081 0.000 0.759 42 L CB -0.301 41.563 42.059 -0.325 0.000 0.903 42 L HN 0.163 nan 8.230 nan 0.000 0.435 43 K N 0.414 120.839 120.400 0.042 0.000 2.217 43 K HA -0.154 4.167 4.320 0.000 0.000 0.202 43 K C 1.791 178.420 176.600 0.048 0.000 1.051 43 K CA 0.927 57.258 56.287 0.074 0.000 0.952 43 K CB 0.161 32.726 32.500 0.110 0.000 0.736 43 K HN 0.349 nan 8.250 nan 0.000 0.453 44 E N 0.222 120.447 120.200 0.042 0.000 2.150 44 E HA -0.194 4.157 4.350 0.000 0.000 0.193 44 E C 1.808 178.433 176.600 0.040 0.000 0.985 44 E CA 1.008 57.428 56.400 0.033 0.000 0.814 44 E CB 0.147 29.864 29.700 0.028 0.000 0.752 44 E HN 0.227 nan 8.360 nan 0.000 0.466 45 K N 0.565 121.000 120.400 0.057 0.000 2.202 45 K HA -0.066 4.254 4.320 0.000 0.000 0.201 45 K C 0.159 176.810 176.600 0.084 0.000 1.051 45 K CA 0.668 56.996 56.287 0.069 0.000 0.977 45 K CB 0.565 33.117 32.500 0.086 0.000 0.792 45 K HN -0.128 nan 8.250 nan 0.000 0.469 46 D N 0.683 121.152 120.400 0.115 0.000 2.438 46 D HA 0.212 4.852 4.640 0.000 0.000 0.257 46 D C -2.244 174.109 176.300 0.088 0.000 1.148 46 D CA -2.580 51.498 54.000 0.130 0.000 0.902 46 D CB 1.732 42.691 40.800 0.265 0.000 1.062 46 D HN -0.064 nan 8.370 nan 0.000 0.518 47 P HA -0.088 nan 4.420 nan 0.000 0.228 47 P C 1.034 178.340 177.300 0.010 0.000 1.151 47 P CA 0.730 63.842 63.100 0.020 0.000 0.770 47 P CB 0.182 31.888 31.700 0.009 0.000 0.786 48 S N -1.764 113.956 115.700 0.034 0.000 2.558 48 S HA 0.045 4.516 4.470 0.000 0.000 0.217 48 S C 0.700 175.323 174.600 0.039 0.000 0.975 48 S CA -0.261 57.955 58.200 0.026 0.000 0.912 48 S CB -0.929 62.291 63.200 0.033 0.000 0.776 48 S HN -0.013 nan 8.310 nan 0.000 0.526 49 L N 3.342 124.601 121.223 0.061 0.000 2.456 49 L HA 0.429 4.769 4.340 0.000 0.000 0.277 49 L C -0.531 176.361 176.870 0.037 0.000 1.124 49 L CA 0.259 55.154 54.840 0.092 0.000 0.880 49 L CB 0.422 42.544 42.059 0.104 0.000 1.192 49 L HN 0.100 nan 8.230 nan 0.000 0.463 50 S N 6.059 121.789 115.700 0.050 0.000 2.489 50 S HA 0.838 5.308 4.470 0.000 0.000 0.291 50 S C -0.821 173.825 174.600 0.078 0.000 1.151 50 S CA -0.334 57.830 58.200 -0.061 0.000 1.082 50 S CB 0.797 63.982 63.200 -0.024 0.000 1.019 50 S HN 0.511 nan 8.310 nan 0.000 0.492 51 F N -0.518 119.423 119.950 -0.016 0.000 2.719 51 F HA 0.595 5.122 4.527 0.001 0.000 0.309 51 F C -0.926 174.862 175.800 -0.021 0.000 1.138 51 F CA -1.413 56.574 58.000 -0.022 0.000 0.943 51 F CB 0.940 39.912 39.000 -0.045 0.000 1.304 51 F HN 0.274 nan 8.300 nan 0.000 0.445 52 R N 2.105 122.734 120.500 0.216 0.000 2.457 52 R HA 0.784 5.124 4.340 0.000 0.000 0.284 52 R C -0.531 175.886 176.300 0.195 0.000 1.024 52 R CA -0.959 55.212 56.100 0.119 0.000 1.025 52 R CB 1.472 31.816 30.300 0.072 0.000 1.063 52 R HN 0.886 nan 8.270 nan 0.000 0.493 53 R N 0.113 120.682 120.500 0.116 0.000 2.753 53 R HA 0.268 4.608 4.340 0.000 0.000 0.272 53 R C -1.353 174.981 176.300 0.056 0.000 1.034 53 R CA -0.537 55.629 56.100 0.111 0.000 0.869 53 R CB 1.077 31.495 30.300 0.197 0.000 1.264 53 R HN 0.688 nan 8.270 nan 0.000 0.481 54 S N -0.305 115.421 115.700 0.043 0.000 6.019 54 S HA -0.018 4.452 4.470 0.000 0.000 0.113 54 S C 1.354 175.967 174.600 0.021 0.000 1.136 54 S CA 0.588 58.804 58.200 0.026 0.000 1.404 54 S CB -0.863 62.348 63.200 0.019 0.000 2.048 54 S HN 0.942 nan 8.310 nan 0.000 0.602 55 C N 5.592 124.902 119.300 0.016 0.000 2.456 55 C HA 0.379 4.839 4.460 0.000 0.000 0.279 55 C C 1.870 176.866 174.990 0.010 0.000 1.427 55 C CA 1.174 60.199 59.018 0.011 0.000 1.778 55 C CB -1.371 26.373 27.740 0.007 0.000 1.842 55 C HN 0.929 nan 8.230 nan 0.000 0.531 56 R N 2.482 122.989 120.500 0.013 0.000 3.913 56 R HA -0.291 4.050 4.340 0.000 0.000 0.308 56 R C 0.345 176.646 176.300 0.002 0.000 1.225 56 R CA 2.400 58.505 56.100 0.009 0.000 0.869 56 R CB -2.846 27.462 30.300 0.014 0.000 1.266 56 R HN 0.939 nan 8.270 nan 0.000 0.534 57 E N -1.511 118.689 120.200 -0.000 0.000 2.758 57 E HA 0.312 4.662 4.350 0.000 0.000 0.215 57 E C 0.720 177.315 176.600 -0.009 0.000 0.985 57 E CA -0.137 56.261 56.400 -0.004 0.000 1.102 57 E CB 0.262 29.961 29.700 -0.001 0.000 1.042 57 E HN 0.481 nan 8.360 nan 0.000 0.480 58 G N 0.867 109.661 108.800 -0.011 0.000 2.225 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 58 G C 0.569 175.457 174.900 -0.020 0.000 1.060 58 G CA 0.471 45.560 45.100 -0.018 0.000 0.833 58 G HN 0.277 nan 8.290 nan 0.000 0.498 59 V N -0.809 119.096 119.914 -0.014 0.000 3.250 59 V HA -0.034 4.086 4.120 0.000 0.000 0.240 59 V C 2.850 178.937 176.094 -0.011 0.000 1.275 59 V CA 1.633 63.924 62.300 -0.015 0.000 1.206 59 V CB -0.024 31.793 31.823 -0.009 0.000 0.976 59 V HN 1.065 nan 8.190 nan 0.000 0.467 60 C N 0.887 120.185 119.300 -0.004 0.000 2.467 60 C HA 0.428 4.888 4.460 0.000 0.000 0.279 60 C C 2.037 177.028 174.990 0.002 0.000 1.347 60 C CA 0.367 59.387 59.018 0.003 0.000 1.748 60 C CB -0.679 27.067 27.740 0.009 0.000 1.977 60 C HN 1.068 nan 8.230 nan 0.000 0.501 61 G N 0.742 109.538 108.800 -0.007 0.000 2.149 61 G HA2 -0.243 3.717 3.960 0.000 0.000 0.235 61 G HA3 -0.243 3.717 3.960 0.000 0.000 0.235 61 G C 0.791 175.683 174.900 -0.013 0.000 1.018 61 G CA 0.678 45.767 45.100 -0.018 0.000 0.728 61 G HN 0.587 nan 8.290 nan 0.000 0.508 62 S N 0.532 116.234 115.700 0.003 0.000 2.362 62 S HA 0.014 4.484 4.470 0.000 0.000 0.221 62 S C 1.367 175.974 174.600 0.012 0.000 1.032 62 S CA 1.315 59.526 58.200 0.017 0.000 0.973 62 S CB -0.075 63.145 63.200 0.033 0.000 0.849 62 S HN 0.821 nan 8.310 nan 0.000 0.465 63 D N 1.569 121.974 120.400 0.009 0.000 2.896 63 D HA 0.277 4.917 4.640 0.000 0.000 0.240 63 D C 0.138 176.417 176.300 -0.035 0.000 1.193 63 D CA -0.318 53.685 54.000 0.005 0.000 0.983 63 D CB -0.470 40.337 40.800 0.010 0.000 1.074 63 D HN 0.158 nan 8.370 nan 0.000 0.496 64 G N 0.879 109.647 108.800 -0.053 0.000 2.349 64 G HA2 0.510 4.471 3.960 0.000 0.000 0.281 64 G HA3 0.510 4.471 3.960 0.000 0.000 0.281 64 G C -0.382 174.472 174.900 -0.076 0.000 1.182 64 G CA -0.490 44.562 45.100 -0.079 0.000 0.899 64 G HN 0.403 nan 8.290 nan 0.000 0.455 65 L N 1.660 122.841 121.223 -0.071 0.000 2.376 65 L HA 0.431 4.771 4.340 0.000 0.000 0.258 65 L C -0.132 176.704 176.870 -0.057 0.000 1.013 65 L CA -1.169 53.630 54.840 -0.069 0.000 0.822 65 L CB 2.529 44.545 42.059 -0.072 0.000 1.388 65 L HN 0.449 nan 8.230 nan 0.000 0.413 66 N N 2.448 121.114 118.700 -0.057 0.000 2.469 66 N HA 0.377 5.118 4.740 0.000 0.000 0.239 66 N C -1.433 174.067 175.510 -0.018 0.000 1.053 66 N CA -0.311 52.718 53.050 -0.035 0.000 0.937 66 N CB 0.648 39.108 38.487 -0.045 0.000 1.163 66 N HN 0.521 nan 8.380 nan 0.000 0.509 67 M N 2.722 122.317 119.600 -0.009 0.000 2.149 67 M HA 0.217 4.697 4.480 0.000 0.000 0.342 67 M C 0.272 176.579 176.300 0.013 0.000 1.068 67 M CA -0.565 54.738 55.300 0.006 0.000 0.991 67 M CB 0.924 33.524 32.600 0.001 0.000 1.596 67 M HN 0.353 nan 8.290 nan 0.000 0.439 68 N N 2.437 121.150 118.700 0.022 0.000 2.708 68 N HA -0.196 4.544 4.740 0.000 0.000 0.249 68 N C 0.719 176.240 175.510 0.019 0.000 1.097 68 N CA 1.626 54.687 53.050 0.019 0.000 0.710 68 N CB -1.150 37.344 38.487 0.011 0.000 1.032 68 N HN 1.207 nan 8.380 nan 0.000 0.551 69 G N -1.477 107.336 108.800 0.021 0.000 2.195 69 G HA2 -0.335 3.625 3.960 0.000 0.000 0.246 69 G HA3 -0.335 3.625 3.960 0.000 0.000 0.246 69 G C -0.018 174.901 174.900 0.030 0.000 0.984 69 G CA 0.630 45.747 45.100 0.027 0.000 0.633 69 G HN 0.655 nan 8.290 nan 0.000 0.525 70 K N 0.577 120.989 120.400 0.019 0.000 2.324 70 K HA 0.502 4.823 4.320 0.000 0.000 0.253 70 K C -0.397 176.204 176.600 0.003 0.000 0.932 70 K CA -0.909 55.388 56.287 0.016 0.000 0.799 70 K CB 0.650 33.157 32.500 0.010 0.000 1.154 70 K HN 0.067 nan 8.250 nan 0.000 0.425 71 N N 0.898 119.599 118.700 0.000 0.000 2.482 71 N HA 0.424 5.164 4.740 0.000 0.000 0.260 71 N C -0.022 175.470 175.510 -0.030 0.000 1.236 71 N CA 0.326 53.364 53.050 -0.020 0.000 0.938 71 N CB 1.477 39.949 38.487 -0.024 0.000 1.128 71 N HN 0.851 nan 8.380 nan 0.000 0.448 72 G N -0.691 108.084 108.800 -0.042 0.000 2.321 72 G HA2 0.323 4.283 3.960 0.000 0.000 0.296 72 G HA3 0.323 4.283 3.960 0.000 0.000 0.296 72 G C -1.821 173.049 174.900 -0.049 0.000 1.287 72 G CA -0.808 44.267 45.100 -0.043 0.000 0.846 72 G HN 0.356 nan 8.290 nan 0.000 0.508 73 L N 0.951 122.148 121.223 -0.044 0.000 2.282 73 L HA 0.561 4.901 4.340 0.000 0.000 0.288 73 L C 1.648 178.492 176.870 -0.044 0.000 1.033 73 L CA -0.455 54.358 54.840 -0.045 0.000 0.807 73 L CB 1.790 43.826 42.059 -0.039 0.000 1.209 73 L HN 0.838 nan 8.230 nan 0.000 0.423 74 A N 1.947 124.733 122.820 -0.057 0.000 1.969 74 A HA -0.163 4.157 4.320 0.000 0.000 0.218 74 A C 2.146 179.696 177.584 -0.056 0.000 1.169 74 A CA 1.667 53.661 52.037 -0.072 0.000 0.635 74 A CB -0.752 18.172 19.000 -0.126 0.000 0.810 74 A HN 0.998 nan 8.150 nan 0.000 0.445 75 C N -0.936 118.339 119.300 -0.041 0.000 2.456 75 C HA 0.254 4.714 4.460 0.000 0.000 0.279 75 C C 1.816 176.794 174.990 -0.021 0.000 1.427 75 C CA 0.532 59.533 59.018 -0.027 0.000 1.778 75 C CB -1.555 26.177 27.740 -0.015 0.000 1.842 75 C HN 0.705 nan 8.230 nan 0.000 0.531 76 I N -2.053 118.504 120.570 -0.023 0.000 4.102 76 I HA 0.292 4.462 4.170 0.000 0.000 0.325 76 I C -0.314 175.793 176.117 -0.017 0.000 1.471 76 I CA -0.005 61.285 61.300 -0.018 0.000 1.133 76 I CB -0.190 37.799 38.000 -0.019 0.000 1.184 76 I HN -0.042 nan 8.210 nan 0.000 0.451 77 T N 4.812 119.354 114.554 -0.019 0.000 2.832 77 T HA 0.409 4.759 4.350 0.000 0.000 0.313 77 T C -2.495 172.202 174.700 -0.006 0.000 1.035 77 T CA -1.096 60.996 62.100 -0.014 0.000 0.950 77 T CB 0.906 69.764 68.868 -0.016 0.000 0.984 77 T HN 0.051 nan 8.240 nan 0.000 0.486 78 P HA 0.162 nan 4.420 nan 0.000 0.268 78 P C 1.042 178.349 177.300 0.011 0.000 1.205 78 P CA -0.509 62.593 63.100 0.003 0.000 0.771 78 P CB 0.531 32.231 31.700 0.001 0.000 0.858 79 I N 1.759 122.342 120.570 0.022 0.000 2.335 79 I HA -0.210 3.961 4.170 0.000 0.000 0.251 79 I C 2.031 178.151 176.117 0.005 0.000 1.129 79 I CA 2.056 63.374 61.300 0.031 0.000 1.402 79 I CB -1.574 36.456 38.000 0.051 0.000 1.069 79 I HN 0.383 nan 8.210 nan 0.000 0.424 80 S N 1.123 116.824 115.700 0.002 0.000 2.442 80 S HA -0.034 4.436 4.470 0.000 0.000 0.236 80 S C 1.966 176.561 174.600 -0.009 0.000 1.007 80 S CA 0.820 59.017 58.200 -0.006 0.000 0.965 80 S CB -0.359 62.839 63.200 -0.004 0.000 0.773 80 S HN 0.398 nan 8.310 nan 0.000 0.504 81 A N 0.440 123.256 122.820 -0.005 0.000 2.251 81 A HA 0.544 4.864 4.320 0.000 0.000 0.209 81 A C 1.844 179.424 177.584 -0.008 0.000 1.187 81 A CA 0.146 52.179 52.037 -0.006 0.000 0.823 81 A CB -0.305 18.692 19.000 -0.005 0.000 0.846 81 A HN 0.552 nan 8.150 nan 0.000 0.486 82 L N -1.639 119.578 121.223 -0.010 0.000 2.685 82 L HA 0.206 4.546 4.340 0.000 0.000 0.235 82 L C 0.443 177.290 176.870 -0.037 0.000 1.070 82 L CA -0.254 54.578 54.840 -0.014 0.000 0.888 82 L CB -0.041 42.019 42.059 0.002 0.000 1.203 82 L HN 0.184 nan 8.230 nan 0.000 0.499 83 N N 1.887 120.560 118.700 -0.047 0.000 2.442 83 N HA 0.155 4.896 4.740 0.000 0.000 0.265 83 N C -0.935 174.543 175.510 -0.052 0.000 1.138 83 N CA 0.415 53.422 53.050 -0.071 0.000 0.956 83 N CB 0.519 38.963 38.487 -0.072 0.000 1.067 83 N HN 0.126 nan 8.380 nan 0.000 0.474 84 Q N 3.094 122.859 119.800 -0.058 0.000 2.323 84 Q HA 0.439 4.780 4.340 0.000 0.000 0.271 84 Q C -2.411 173.563 176.000 -0.044 0.000 1.048 84 Q CA -1.849 53.929 55.803 -0.041 0.000 0.792 84 Q CB 2.057 30.776 28.738 -0.031 0.000 1.280 84 Q HN 0.460 nan 8.270 nan 0.000 0.441 85 P HA -0.019 nan 4.420 nan 0.000 0.260 85 P C 0.656 177.939 177.300 -0.028 0.000 1.185 85 P CA 1.259 64.341 63.100 -0.031 0.000 0.763 85 P CB 0.396 32.082 31.700 -0.022 0.000 0.776 86 G N 2.288 111.069 108.800 -0.032 0.000 2.258 86 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 86 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 86 G C 0.143 175.026 174.900 -0.028 0.000 1.006 86 G CA -0.085 44.999 45.100 -0.026 0.000 0.620 86 G HN 0.540 nan 8.290 nan 0.000 0.511 87 K N 0.900 121.278 120.400 -0.036 0.000 2.203 87 K HA 0.659 4.979 4.320 0.000 0.000 0.251 87 K C 0.132 176.696 176.600 -0.060 0.000 0.944 87 K CA -0.647 55.618 56.287 -0.036 0.000 0.829 87 K CB 1.321 33.805 32.500 -0.026 0.000 1.125 87 K HN 0.244 nan 8.250 nan 0.000 0.430 88 K N 1.648 122.018 120.400 -0.049 0.000 2.185 88 K HA 0.303 4.624 4.320 0.000 0.000 0.271 88 K C -0.197 176.356 176.600 -0.078 0.000 1.013 88 K CA -0.324 55.918 56.287 -0.075 0.000 0.943 88 K CB 0.650 33.141 32.500 -0.015 0.000 0.998 88 K HN 0.397 nan 8.250 nan 0.000 0.468 89 I N 2.979 123.452 120.570 -0.162 0.000 2.406 89 I HA -0.002 4.168 4.170 0.000 0.000 0.293 89 I C -0.340 175.822 176.117 0.076 0.000 1.101 89 I CA -0.475 60.777 61.300 -0.080 0.000 1.334 89 I CB 0.342 38.228 38.000 -0.191 0.000 1.421 89 I HN 0.202 nan 8.210 nan 0.000 0.513 90 V N 8.393 128.347 119.914 0.066 0.000 2.432 90 V HA 0.304 4.424 4.120 0.000 0.000 0.271 90 V C 0.275 176.426 176.094 0.093 0.000 1.046 90 V CA -0.173 62.182 62.300 0.092 0.000 0.945 90 V CB 0.988 32.850 31.823 0.065 0.000 0.992 90 V HN 0.464 nan 8.190 nan 0.000 0.471 91 I N 6.376 127.014 120.570 0.112 0.000 2.410 91 I HA 0.596 4.766 4.170 0.000 0.000 0.286 91 I C 0.063 176.226 176.117 0.076 0.000 1.009 91 I CA -0.442 60.899 61.300 0.068 0.000 1.111 91 I CB 1.463 39.483 38.000 0.034 0.000 1.262 91 I HN 0.560 nan 8.210 nan 0.000 0.443 92 R N 5.534 126.045 120.500 0.019 0.000 2.867 92 R HA 0.590 4.931 4.340 0.000 0.000 0.268 92 R C -2.779 173.425 176.300 -0.160 0.000 1.014 92 R CA -1.889 54.182 56.100 -0.048 0.000 0.946 92 R CB 1.843 32.116 30.300 -0.045 0.000 1.208 92 R HN 0.210 nan 8.270 nan 0.000 0.477 93 P HA 0.063 nan 4.420 nan 0.000 0.272 93 P C -0.503 176.670 177.300 -0.212 0.000 1.240 93 P CA -0.331 62.602 63.100 -0.278 0.000 0.791 93 P CB 0.457 31.904 31.700 -0.421 0.000 0.978 94 L N 2.552 123.685 121.223 -0.150 0.000 2.499 94 L HA 0.111 4.452 4.340 0.000 0.000 0.273 94 L C -1.884 174.917 176.870 -0.114 0.000 1.195 94 L CA -1.451 53.324 54.840 -0.108 0.000 0.882 94 L CB -0.550 41.445 42.059 -0.108 0.000 1.133 94 L HN 0.237 nan 8.230 nan 0.000 0.483 95 P HA 0.134 nan 4.420 nan 0.000 0.271 95 P C 0.782 177.997 177.300 -0.141 0.000 1.218 95 P CA 0.408 63.394 63.100 -0.189 0.000 0.780 95 P CB 1.084 32.658 31.700 -0.211 0.000 0.901 96 G N 0.973 109.586 108.800 -0.312 0.000 2.317 96 G HA2 -0.205 3.756 3.960 0.000 0.000 0.227 96 G HA3 -0.205 3.756 3.960 0.000 0.000 0.227 96 G C -0.181 174.693 174.900 -0.042 0.000 1.042 96 G CA -0.286 44.701 45.100 -0.187 0.000 0.623 96 G HN 0.463 nan 8.290 nan 0.000 0.509 97 L N 1.956 123.166 121.223 -0.022 0.000 2.343 97 L HA 0.515 4.856 4.340 0.000 0.000 0.275 97 L C -1.944 174.900 176.870 -0.044 0.000 1.056 97 L CA -2.196 52.642 54.840 -0.003 0.000 0.804 97 L CB 1.168 43.233 42.059 0.012 0.000 1.203 97 L HN -0.091 nan 8.230 nan 0.000 0.440 98 P HA 0.008 nan 4.420 nan 0.000 0.264 98 P C -0.764 176.524 177.300 -0.019 0.000 1.193 98 P CA -0.138 62.949 63.100 -0.022 0.000 0.763 98 P CB 0.463 32.168 31.700 0.008 0.000 0.810 99 V N 5.689 125.583 119.914 -0.034 0.000 2.368 99 V HA 0.103 4.223 4.120 0.000 0.000 0.266 99 V C 1.712 177.874 176.094 0.115 0.000 1.045 99 V CA 0.132 62.437 62.300 0.009 0.000 0.899 99 V CB 0.383 32.198 31.823 -0.013 0.000 1.006 99 V HN 0.539 nan 8.190 nan 0.000 0.470 100 I N 3.305 123.953 120.570 0.130 0.000 2.235 100 I HA 0.054 4.224 4.170 0.000 0.000 0.241 100 I C 1.174 177.430 176.117 0.233 0.000 1.085 100 I CA 0.922 62.319 61.300 0.162 0.000 1.378 100 I CB 0.115 38.177 38.000 0.103 0.000 1.076 100 I HN 0.590 nan 8.210 nan 0.000 0.415 101 R N 0.609 121.239 120.500 0.218 0.000 2.572 101 R HA 0.165 4.506 4.340 0.000 0.000 0.273 101 R C -0.643 175.787 176.300 0.216 0.000 1.168 101 R CA -0.329 55.894 56.100 0.205 0.000 1.021 101 R CB 0.515 30.872 30.300 0.095 0.000 1.249 101 R HN 0.095 nan 8.270 nan 0.000 0.423 102 D N 2.398 122.972 120.400 0.290 0.000 4.187 102 D HA -0.324 4.316 4.640 0.000 0.000 0.175 102 D C 0.617 177.103 176.300 0.310 0.000 0.709 102 D CA 2.502 56.688 54.000 0.309 0.000 1.055 102 D CB -0.606 40.316 40.800 0.204 0.000 0.477 102 D HN 0.557 nan 8.370 nan 0.000 0.438 103 L N 0.631 121.974 121.223 0.201 0.000 2.653 103 L HA 0.241 4.581 4.340 0.000 0.000 0.231 103 L C 0.079 176.991 176.870 0.071 0.000 1.153 103 L CA -0.170 54.737 54.840 0.110 0.000 0.933 103 L CB 0.542 42.669 42.059 0.112 0.000 1.175 103 L HN -0.042 nan 8.230 nan 0.000 0.473 104 V N 1.342 121.309 119.914 0.088 0.000 2.370 104 V HA 0.304 4.425 4.120 0.000 0.000 0.279 104 V C 0.227 176.345 176.094 0.040 0.000 1.029 104 V CA -0.727 61.609 62.300 0.061 0.000 0.870 104 V CB 1.716 33.579 31.823 0.067 0.000 0.984 104 V HN 0.049 nan 8.190 nan 0.000 0.451 105 V N 1.074 120.990 119.914 0.004 0.000 2.769 105 V HA 0.636 4.757 4.120 0.000 0.000 0.312 105 V C -0.222 175.876 176.094 0.006 0.000 1.058 105 V CA -0.842 61.451 62.300 -0.011 0.000 0.952 105 V CB 2.038 33.827 31.823 -0.058 0.000 1.019 105 V HN 0.709 nan 8.190 nan 0.000 0.445 106 D N 3.484 123.894 120.400 0.017 0.000 2.336 106 D HA 0.262 4.902 4.640 0.000 0.000 0.249 106 D C 0.668 176.974 176.300 0.010 0.000 1.213 106 D CA -0.242 53.780 54.000 0.038 0.000 0.870 106 D CB 1.286 42.117 40.800 0.053 0.000 1.076 106 D HN 0.577 nan 8.370 nan 0.000 0.483 107 M N 2.785 122.372 119.600 -0.022 0.000 2.568 107 M HA 0.108 4.588 4.480 0.000 0.000 0.226 107 M C 1.804 177.986 176.300 -0.198 0.000 1.148 107 M CA -0.130 55.039 55.300 -0.219 0.000 1.007 107 M CB -0.093 32.194 32.600 -0.521 0.000 1.651 107 M HN 0.423 nan 8.290 nan 0.000 0.488 108 G N 1.157 109.995 108.800 0.063 0.000 2.553 108 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 108 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 108 G C 1.384 176.376 174.900 0.153 0.000 1.195 108 G CA 0.771 45.974 45.100 0.171 0.000 0.779 108 G HN 0.476 nan 8.290 nan 0.000 0.577 109 Q N -0.909 118.968 119.800 0.128 0.000 2.170 109 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 109 Q C 2.205 178.351 176.000 0.243 0.000 0.976 109 Q CA 1.098 56.993 55.803 0.153 0.000 0.858 109 Q CB -0.238 28.565 28.738 0.109 0.000 0.907 109 Q HN 0.554 nan 8.270 nan 0.000 0.433 110 F N -0.294 119.691 119.950 0.059 0.000 2.146 110 F HA -0.226 4.301 4.527 0.000 0.000 0.298 110 F C 1.413 177.216 175.800 0.006 0.000 1.096 110 F CA 1.236 59.231 58.000 -0.009 0.000 1.275 110 F CB -0.058 38.784 39.000 -0.263 0.000 1.008 110 F HN 0.019 nan 8.300 nan 0.000 0.480 111 Y N 0.230 120.621 120.300 0.151 0.000 2.263 111 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 111 Y C 2.586 178.541 175.900 0.092 0.000 1.130 111 Y CA 0.507 58.657 58.100 0.085 0.000 1.179 111 Y CB -1.622 36.927 38.460 0.149 0.000 0.998 111 Y HN 0.141 nan 8.280 nan 0.000 0.532 112 A N 0.131 123.086 122.820 0.225 0.000 1.908 112 A HA -0.210 4.110 4.320 0.000 0.000 0.218 112 A C 2.148 179.784 177.584 0.087 0.000 1.181 112 A CA 1.658 53.782 52.037 0.145 0.000 0.627 112 A CB -0.505 18.565 19.000 0.117 0.000 0.818 112 A HN 0.326 nan 8.150 nan 0.000 0.445 113 Q N -1.706 118.133 119.800 0.065 0.000 2.167 113 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 113 Q C 1.876 177.864 176.000 -0.020 0.000 0.970 113 Q CA 1.567 57.380 55.803 0.015 0.000 0.855 113 Q CB -0.680 28.078 28.738 0.034 0.000 0.911 113 Q HN 0.850 nan 8.270 nan 0.000 0.438 114 Y N 2.211 122.411 120.300 -0.166 0.000 2.181 114 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 114 Y C 1.751 177.608 175.900 -0.072 0.000 1.146 114 Y CA 1.660 59.668 58.100 -0.153 0.000 1.164 114 Y CB 0.100 38.466 38.460 -0.157 0.000 0.982 114 Y HN 0.173 nan 8.280 nan 0.000 0.515 115 E N -0.327 119.843 120.200 -0.050 0.000 2.208 115 E HA -0.145 4.205 4.350 0.000 0.000 0.193 115 E C 2.006 178.532 176.600 -0.123 0.000 0.988 115 E CA 0.739 57.079 56.400 -0.101 0.000 0.828 115 E CB -0.070 29.655 29.700 0.042 0.000 0.763 115 E HN 0.437 nan 8.360 nan 0.000 0.478 116 K N 0.800 121.148 120.400 -0.086 0.000 2.209 116 K HA -0.126 4.194 4.320 0.000 0.000 0.204 116 K C 1.750 178.273 176.600 -0.127 0.000 1.048 116 K CA 0.966 57.209 56.287 -0.074 0.000 0.940 116 K CB -0.075 32.404 32.500 -0.034 0.000 0.729 116 K HN 0.185 nan 8.250 nan 0.000 0.451 117 I N -1.272 119.181 120.570 -0.195 0.000 3.810 117 I HA 0.101 4.272 4.170 0.000 0.000 0.322 117 I C -0.836 175.046 176.117 -0.391 0.000 1.288 117 I CA -0.213 60.952 61.300 -0.225 0.000 1.143 117 I CB -0.411 37.485 38.000 -0.173 0.000 1.012 117 I HN -0.105 nan 8.210 nan 0.000 0.423 118 K N 0.983 121.083 120.400 -0.500 0.000 4.868 118 K HA -0.121 4.199 4.320 0.000 0.000 0.314 118 K C -2.194 173.569 176.600 -1.395 0.000 0.932 118 K CA 0.350 56.053 56.287 -0.972 0.000 0.998 118 K CB -0.998 31.039 32.500 -0.772 0.000 1.704 118 K HN 0.316 nan 8.250 nan 0.000 0.426 119 P HA 0.060 nan 4.420 nan 0.000 0.220 119 P C -1.310 175.423 177.300 -0.946 0.000 1.806 119 P CA 0.129 62.641 63.100 -0.980 0.000 0.976 119 P CB -0.408 30.782 31.700 -0.849 0.000 1.952 120 Y N -1.768 117.802 120.300 -1.215 0.000 2.558 120 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 120 Y C -0.595 174.919 175.900 -0.644 0.000 1.125 120 Y CA -2.328 55.363 58.100 -0.680 0.000 1.039 120 Y CB 0.332 38.624 38.460 -0.279 0.000 1.331 120 Y HN -0.220 nan 8.280 nan 0.000 0.456 121 L N 3.474 124.742 121.223 0.074 0.000 2.559 121 L HA 0.204 4.544 4.340 0.000 0.000 0.274 121 L C -0.781 176.123 176.870 0.057 0.000 1.205 121 L CA 0.521 55.447 54.840 0.143 0.000 0.907 121 L CB -0.029 42.142 42.059 0.187 0.000 1.153 121 L HN 0.701 nan 8.230 nan 0.000 0.490 122 L N 6.406 127.635 121.223 0.010 0.000 2.356 122 L HA 0.402 4.742 4.340 0.000 0.000 0.264 122 L C -0.146 176.726 176.870 0.002 0.000 1.029 122 L CA -0.234 54.612 54.840 0.009 0.000 0.897 122 L CB 0.440 42.483 42.059 -0.026 0.000 1.256 122 L HN 0.636 nan 8.230 nan 0.000 0.444 123 N N 1.992 120.700 118.700 0.012 0.000 2.424 123 N HA 0.068 4.808 4.740 0.000 0.000 0.271 123 N C 0.677 176.201 175.510 0.024 0.000 0.985 123 N CA -0.373 52.680 53.050 0.006 0.000 0.921 123 N CB 1.538 40.028 38.487 0.006 0.000 1.149 123 N HN 0.532 nan 8.380 nan 0.000 0.492 124 N N 3.495 122.206 118.700 0.018 0.000 2.453 124 N HA -0.019 4.721 4.740 0.000 0.000 0.183 124 N C 1.227 176.753 175.510 0.027 0.000 1.041 124 N CA 1.393 54.454 53.050 0.019 0.000 0.900 124 N CB -0.137 38.358 38.487 0.012 0.000 0.961 124 N HN 0.781 nan 8.380 nan 0.000 0.443 125 G N -1.245 107.581 108.800 0.043 0.000 2.258 125 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 125 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 125 G C -0.160 174.764 174.900 0.041 0.000 1.006 125 G CA 0.129 45.257 45.100 0.046 0.000 0.620 125 G HN 0.500 nan 8.290 nan 0.000 0.511 126 Q N 0.493 120.313 119.800 0.034 0.000 2.395 126 Q HA 0.358 4.698 4.340 0.000 0.000 0.271 126 Q C 0.499 176.521 176.000 0.036 0.000 1.026 126 Q CA 0.129 55.949 55.803 0.027 0.000 0.900 126 Q CB 0.188 28.938 28.738 0.020 0.000 1.266 126 Q HN 0.371 nan 8.270 nan 0.000 0.430 127 N N 0.999 119.715 118.700 0.026 0.000 2.688 127 N HA -0.119 4.622 4.740 0.000 0.000 0.258 127 N C -2.467 173.064 175.510 0.036 0.000 1.016 127 N CA 0.377 53.443 53.050 0.027 0.000 0.747 127 N CB -1.162 37.343 38.487 0.029 0.000 0.895 127 N HN 0.466 nan 8.380 nan 0.000 0.543 128 P HA 0.215 nan 4.420 nan 0.000 0.269 128 P C -2.074 175.199 177.300 -0.045 0.000 1.209 128 P CA -0.630 62.466 63.100 -0.007 0.000 0.776 128 P CB 0.176 31.864 31.700 -0.020 0.000 0.876 129 P HA 0.185 nan 4.420 nan 0.000 0.276 129 P C 0.538 177.777 177.300 -0.103 0.000 1.244 129 P CA -0.435 62.593 63.100 -0.120 0.000 0.801 129 P CB 0.734 32.296 31.700 -0.229 0.000 1.006 130 A N 2.600 125.378 122.820 -0.069 0.000 1.877 130 A HA -0.147 4.173 4.320 0.000 0.000 0.216 130 A C 1.833 179.379 177.584 -0.065 0.000 1.186 130 A CA 1.392 53.397 52.037 -0.054 0.000 0.620 130 A CB -0.428 18.550 19.000 -0.037 0.000 0.822 130 A HN 0.614 nan 8.150 nan 0.000 0.443 131 R N -1.218 119.237 120.500 -0.075 0.000 2.444 131 R HA 0.231 4.571 4.340 0.000 0.000 0.111 131 R C -0.111 176.122 176.300 -0.113 0.000 1.456 131 R CA -0.093 55.962 56.100 -0.075 0.000 1.242 131 R CB -0.191 30.080 30.300 -0.048 0.000 1.059 131 R HN 0.493 nan 8.270 nan 0.000 0.422 132 E N 2.821 122.970 120.200 -0.085 0.000 2.319 132 E HA 0.088 4.438 4.350 0.000 0.000 0.268 132 E C -0.742 175.800 176.600 -0.097 0.000 1.050 132 E CA -0.307 56.041 56.400 -0.087 0.000 0.878 132 E CB 0.592 30.277 29.700 -0.024 0.000 1.066 132 E HN 0.301 nan 8.360 nan 0.000 0.406 133 H N 1.846 120.908 119.070 -0.013 0.000 3.034 133 H HA 0.037 4.594 4.556 0.000 0.000 0.324 133 H C 0.018 175.334 175.328 -0.020 0.000 1.015 133 H CA 0.365 56.405 56.048 -0.015 0.000 1.429 133 H CB 0.309 30.062 29.762 -0.014 0.000 1.429 133 H HN 0.312 nan 8.280 nan 0.000 0.585 134 L N 4.072 125.352 121.223 0.096 0.000 2.325 134 L HA 0.147 4.487 4.340 0.000 0.000 0.284 134 L C 0.686 177.576 176.870 0.033 0.000 1.089 134 L CA 0.240 55.106 54.840 0.043 0.000 0.836 134 L CB 0.338 42.411 42.059 0.023 0.000 1.184 134 L HN 0.457 nan 8.230 nan 0.000 0.444 135 Q N 4.236 124.044 119.800 0.012 0.000 2.320 135 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 135 Q C -0.684 175.303 176.000 -0.021 0.000 1.023 135 Q CA -0.941 54.855 55.803 -0.012 0.000 0.744 135 Q CB 1.450 30.172 28.738 -0.028 0.000 1.246 135 Q HN 0.474 nan 8.270 nan 0.000 0.462 136 M N 4.081 123.668 119.600 -0.021 0.000 2.250 136 M HA 0.106 4.587 4.480 0.000 0.000 0.325 136 M C -1.715 174.568 176.300 -0.028 0.000 1.084 136 M CA -1.957 53.331 55.300 -0.021 0.000 1.161 136 M CB -0.412 32.177 32.600 -0.018 0.000 1.481 136 M HN 0.431 nan 8.290 nan 0.000 0.449 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 1.288 178.571 177.300 -0.028 0.000 1.150 137 P CA 1.392 64.476 63.100 -0.026 0.000 0.843 137 P CB 0.052 31.741 31.700 -0.018 0.000 0.787 138 E N -0.102 120.083 120.200 -0.024 0.000 2.051 138 E HA -0.249 4.101 4.350 0.000 0.000 0.192 138 E C 1.990 178.568 176.600 -0.037 0.000 0.991 138 E CA 1.213 57.598 56.400 -0.025 0.000 0.799 138 E CB -0.281 29.407 29.700 -0.020 0.000 0.748 138 E HN 0.278 nan 8.360 nan 0.000 0.449 139 Q N -0.240 119.534 119.800 -0.043 0.000 2.119 139 Q HA -0.173 4.168 4.340 0.000 0.000 0.201 139 Q C 2.262 178.217 176.000 -0.076 0.000 0.972 139 Q CA 1.312 57.079 55.803 -0.059 0.000 0.847 139 Q CB -0.117 28.587 28.738 -0.056 0.000 0.903 139 Q HN 0.019 nan 8.270 nan 0.000 0.433 140 R N 1.597 122.056 120.500 -0.070 0.000 2.115 140 R HA -0.121 4.219 4.340 0.000 0.000 0.230 140 R C 1.380 177.633 176.300 -0.077 0.000 1.111 140 R CA 1.522 57.569 56.100 -0.088 0.000 0.976 140 R CB -0.110 30.140 30.300 -0.082 0.000 0.870 140 R HN 0.281 nan 8.270 nan 0.000 0.445 141 E N 0.104 120.274 120.200 -0.050 0.000 2.268 141 E HA -0.139 4.212 4.350 0.000 0.000 0.195 141 E C 1.477 178.061 176.600 -0.026 0.000 0.995 141 E CA 0.937 57.321 56.400 -0.026 0.000 0.836 141 E CB 0.050 29.741 29.700 -0.015 0.000 0.763 141 E HN 0.369 nan 8.360 nan 0.000 0.491 142 K N 0.324 120.690 120.400 -0.057 0.000 2.283 142 K HA -0.062 4.259 4.320 0.000 0.000 0.202 142 K C 1.828 178.379 176.600 -0.082 0.000 1.048 142 K CA 0.644 56.884 56.287 -0.078 0.000 0.948 142 K CB 0.091 32.514 32.500 -0.128 0.000 0.742 142 K HN 0.197 nan 8.250 nan 0.000 0.458 143 L N 0.785 121.962 121.223 -0.076 0.000 2.418 143 L HA 0.005 4.345 4.340 0.000 0.000 0.218 143 L C 0.130 177.067 176.870 0.112 0.000 1.125 143 L CA 0.119 54.929 54.840 -0.051 0.000 0.835 143 L CB -0.195 41.780 42.059 -0.140 0.000 0.953 143 L HN 0.058 nan 8.230 nan 0.000 0.454 144 D N 1.026 121.492 120.400 0.109 0.000 2.458 144 D HA 0.230 4.871 4.640 0.000 0.000 0.243 144 D C 1.203 177.566 176.300 0.105 0.000 1.146 144 D CA 1.314 55.416 54.000 0.170 0.000 0.877 144 D CB 1.163 42.028 40.800 0.107 0.000 1.176 144 D HN 0.278 nan 8.370 nan 0.000 0.461 145 G N 1.559 110.398 108.800 0.066 0.000 2.176 145 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 145 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 145 G C 0.793 175.710 174.900 0.028 0.000 0.979 145 G CA 0.374 45.487 45.100 0.023 0.000 0.641 145 G HN 0.496 nan 8.290 nan 0.000 0.530 146 L N -1.659 119.596 121.223 0.052 0.000 2.663 146 L HA 0.242 4.582 4.340 0.000 0.000 0.218 146 L C 2.203 179.095 176.870 0.038 0.000 1.043 146 L CA 0.705 55.580 54.840 0.058 0.000 0.876 146 L CB -0.378 41.724 42.059 0.071 0.000 1.263 146 L HN 0.326 nan 8.230 nan 0.000 0.486 147 Y N 0.341 120.610 120.300 -0.052 0.000 2.546 147 Y HA 0.130 4.681 4.550 0.000 0.000 0.287 147 Y C 1.630 177.517 175.900 -0.020 0.000 1.158 147 Y CA 0.314 58.379 58.100 -0.058 0.000 1.307 147 Y CB -0.435 37.974 38.460 -0.086 0.000 1.036 147 Y HN 0.062 nan 8.280 nan 0.000 0.532 148 E N 0.404 120.224 120.200 -0.633 0.000 2.482 148 E HA 0.005 4.355 4.350 0.000 0.000 0.196 148 E C 0.576 177.038 176.600 -0.231 0.000 1.047 148 E CA 0.183 56.243 56.400 -0.567 0.000 0.869 148 E CB -0.295 29.113 29.700 -0.487 0.000 0.836 148 E HN 0.450 nan 8.360 nan 0.000 0.520 149 C N 1.466 120.688 119.300 -0.130 0.000 2.538 149 C HA 0.000 4.461 4.460 0.000 0.000 0.408 149 C C 1.646 176.612 174.990 -0.040 0.000 1.421 149 C CA -0.202 58.784 59.018 -0.054 0.000 1.642 149 C CB -0.834 26.905 27.740 -0.002 0.000 2.553 149 C HN 0.595 nan 8.230 nan 0.000 0.604 150 I N 4.264 124.815 120.570 -0.032 0.000 3.928 150 I HA 0.280 4.450 4.170 0.000 0.000 0.335 150 I C 0.636 176.756 176.117 0.006 0.000 1.325 150 I CA -0.138 61.150 61.300 -0.020 0.000 1.107 150 I CB -0.395 37.588 38.000 -0.029 0.000 1.014 150 I HN 0.746 nan 8.210 nan 0.000 0.400 151 L N 1.375 122.617 121.223 0.033 0.000 3.660 151 L HA -0.269 4.071 4.340 0.000 0.000 0.440 151 L C 1.604 178.499 176.870 0.041 0.000 1.262 151 L CA 0.311 55.237 54.840 0.143 0.000 0.837 151 L CB -2.177 39.963 42.059 0.134 0.000 1.689 151 L HN 0.816 nan 8.230 nan 0.000 0.890 152 C N -2.358 116.896 119.300 -0.077 0.000 2.563 152 C HA 0.618 5.078 4.460 0.000 0.000 0.268 152 C C 2.066 176.815 174.990 -0.402 0.000 1.365 152 C CA 0.304 59.216 59.018 -0.176 0.000 1.754 152 C CB 0.166 27.837 27.740 -0.115 0.000 1.932 152 C HN 1.541 nan 8.230 nan 0.000 0.536 153 A N -0.946 121.526 122.820 -0.581 0.000 2.952 153 A HA -0.265 4.055 4.320 0.000 0.000 0.252 153 A C 1.354 178.669 177.584 -0.448 0.000 1.323 153 A CA 1.006 52.457 52.037 -0.976 0.000 0.957 153 A CB -2.646 15.357 19.000 -1.662 0.000 1.130 153 A HN 0.814 nan 8.150 nan 0.000 0.799 154 C N -0.787 118.358 119.300 -0.259 0.000 2.425 154 C HA -0.198 4.262 4.460 0.000 0.000 0.277 154 C C 2.958 177.873 174.990 -0.124 0.000 1.280 154 C CA 1.551 60.476 59.018 -0.155 0.000 1.744 154 C CB -1.772 25.904 27.740 -0.106 0.000 1.989 154 C HN 1.221 nan 8.230 nan 0.000 0.491 155 C N -0.260 118.965 119.300 -0.125 0.000 2.489 155 C HA -0.026 4.434 4.460 0.000 0.000 0.279 155 C C 2.838 177.737 174.990 -0.153 0.000 1.266 155 C CA 1.247 60.201 59.018 -0.106 0.000 1.707 155 C CB -1.526 26.169 27.740 -0.076 0.000 2.059 155 C HN 0.524 nan 8.230 nan 0.000 0.481 156 S N 1.770 117.336 115.700 -0.223 0.000 2.382 156 S HA -0.136 4.334 4.470 0.000 0.000 0.228 156 S C 1.927 176.354 174.600 -0.288 0.000 1.027 156 S CA 2.110 60.038 58.200 -0.453 0.000 0.991 156 S CB -0.849 61.876 63.200 -0.792 0.000 0.823 156 S HN 0.922 nan 8.310 nan 0.000 0.469 157 T N -0.044 114.441 114.554 -0.115 0.000 3.215 157 T HA 0.105 4.456 4.350 0.000 0.000 0.254 157 T C 1.292 176.199 174.700 0.347 0.000 1.149 157 T CA 0.800 63.019 62.100 0.199 0.000 1.042 157 T CB -0.204 68.703 68.868 0.066 0.000 0.966 157 T HN 0.405 nan 8.240 nan 0.000 0.534 158 S N -1.018 114.707 115.700 0.042 0.000 2.603 158 S HA 0.248 4.718 4.470 0.000 0.000 0.232 158 S C 0.602 174.907 174.600 -0.493 0.000 1.016 158 S CA -0.565 57.617 58.200 -0.030 0.000 0.976 158 S CB -0.483 62.705 63.200 -0.020 0.000 0.921 158 S HN 0.539 nan 8.310 nan 0.000 0.516 159 C N 3.923 122.870 119.300 -0.589 0.000 2.303 159 C HA 0.610 5.070 4.460 0.000 0.000 0.341 159 C C -1.328 172.962 174.990 -1.167 0.000 1.244 159 C CA -1.847 56.801 59.018 -0.618 0.000 1.765 159 C CB 0.664 28.296 27.740 -0.181 0.000 2.379 159 C HN 0.293 nan 8.230 nan 0.000 0.530 160 P HA -0.119 nan 4.420 nan 0.000 0.216 160 P C 1.796 178.575 177.300 -0.869 0.000 1.153 160 P CA 1.662 64.063 63.100 -1.164 0.000 0.858 160 P CB 0.119 31.599 31.700 -0.366 0.000 0.789 161 S N -1.526 113.963 115.700 -0.352 0.000 2.383 161 S HA -0.173 4.297 4.470 0.000 0.000 0.229 161 S C 1.611 176.239 174.600 0.048 0.000 1.030 161 S CA 1.038 59.159 58.200 -0.132 0.000 1.002 161 S CB -1.117 61.855 63.200 -0.380 0.000 0.829 161 S HN 0.128 nan 8.310 nan 0.000 0.467 162 F N 0.948 120.883 119.950 -0.024 0.000 2.259 162 F HA -0.030 4.497 4.527 0.001 0.000 0.298 162 F C 1.672 177.521 175.800 0.082 0.000 1.088 162 F CA 0.841 58.935 58.000 0.156 0.000 1.358 162 F CB -0.206 38.852 39.000 0.097 0.000 1.040 162 F HN 0.225 nan 8.300 nan 0.000 0.505 163 W N -0.179 120.961 121.300 -0.267 0.000 2.358 163 W HA -0.165 4.495 4.660 0.000 0.000 0.303 163 W C 2.178 178.509 176.519 -0.314 0.000 1.208 163 W CA 0.882 57.927 57.345 -0.500 0.000 1.274 163 W CB -1.807 27.043 29.460 -1.017 0.000 1.138 163 W HN 0.181 nan 8.180 nan 0.000 0.515 164 W N -0.539 120.911 121.300 0.250 0.000 2.476 164 W HA -0.033 4.627 4.660 0.000 0.000 0.281 164 W C 0.672 177.242 176.519 0.084 0.000 1.230 164 W CA 0.406 57.840 57.345 0.147 0.000 1.287 164 W CB -0.480 29.061 29.460 0.135 0.000 1.108 164 W HN -0.295 nan 8.180 nan 0.000 0.567 165 N N 0.201 119.048 118.700 0.245 0.000 2.733 165 N HA 0.099 4.839 4.740 0.000 0.000 0.271 165 N C -2.283 173.223 175.510 -0.008 0.000 1.720 165 N CA -0.747 52.386 53.050 0.139 0.000 0.803 165 N CB 0.996 39.631 38.487 0.247 0.000 1.208 165 N HN -0.084 nan 8.380 nan 0.000 0.498 166 P HA -0.078 nan 4.420 nan 0.000 0.226 166 P C 0.549 177.688 177.300 -0.267 0.000 1.153 166 P CA 1.167 63.867 63.100 -0.666 0.000 0.777 166 P CB 0.384 31.670 31.700 -0.691 0.000 0.794 167 D N -0.771 119.560 120.400 -0.116 0.000 2.367 167 D HA -0.006 4.635 4.640 0.000 0.000 0.207 167 D C 1.410 177.692 176.300 -0.030 0.000 1.034 167 D CA 0.484 54.452 54.000 -0.054 0.000 0.861 167 D CB -0.052 40.716 40.800 -0.053 0.000 0.943 167 D HN 0.195 nan 8.370 nan 0.000 0.515 168 K N -0.918 119.478 120.400 -0.006 0.000 2.362 168 K HA 0.126 4.447 4.320 0.000 0.000 0.203 168 K C 0.122 176.866 176.600 0.241 0.000 1.198 168 K CA -0.461 55.839 56.287 0.022 0.000 0.908 168 K CB 0.527 32.869 32.500 -0.263 0.000 1.236 168 K HN -0.031 nan 8.250 nan 0.000 0.487 169 F N 3.128 123.171 119.950 0.155 0.000 2.504 169 F HA 0.059 4.586 4.527 0.000 0.000 0.369 169 F C 1.216 177.149 175.800 0.221 0.000 1.082 169 F CA -0.874 57.255 58.000 0.215 0.000 1.216 169 F CB 0.425 39.569 39.000 0.240 0.000 1.108 169 F HN -0.074 nan 8.300 nan 0.000 0.554 170 I N 4.428 124.791 120.570 -0.346 0.000 2.361 170 I HA -0.024 4.146 4.170 0.000 0.000 0.251 170 I C 1.465 177.295 176.117 -0.478 0.000 1.133 170 I CA 1.558 62.665 61.300 -0.323 0.000 1.413 170 I CB -1.914 35.932 38.000 -0.256 0.000 1.073 170 I HN 0.785 nan 8.210 nan 0.000 0.424 171 G N 0.391 108.451 108.800 -1.232 0.000 2.707 171 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 171 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 171 G C -2.093 172.519 174.900 -0.480 0.000 1.315 171 G CA -0.355 44.274 45.100 -0.784 0.000 0.832 171 G HN -0.009 nan 8.290 nan 0.000 0.573 172 P HA -0.066 nan 4.420 nan 0.000 0.213 172 P C 2.382 179.622 177.300 -0.101 0.000 1.170 172 P CA 3.160 66.193 63.100 -0.112 0.000 0.898 172 P CB -0.096 31.560 31.700 -0.074 0.000 0.787 173 A N -0.177 122.592 122.820 -0.084 0.000 1.865 173 A HA -0.142 4.178 4.320 0.000 0.000 0.217 173 A C 2.559 180.112 177.584 -0.052 0.000 1.191 173 A CA 2.424 54.448 52.037 -0.021 0.000 0.623 173 A CB -2.009 17.064 19.000 0.122 0.000 0.826 173 A HN 0.287 nan 8.150 nan 0.000 0.444 174 G N -0.407 108.303 108.800 -0.150 0.000 2.440 174 G HA2 -0.181 3.780 3.960 0.000 0.000 0.218 174 G HA3 -0.181 3.780 3.960 0.000 0.000 0.218 174 G C 1.553 176.426 174.900 -0.045 0.000 1.154 174 G CA 1.108 46.159 45.100 -0.081 0.000 0.767 174 G HN 0.441 nan 8.290 nan 0.000 0.552 175 L N -0.393 120.772 121.223 -0.097 0.000 2.156 175 L HA 0.073 4.413 4.340 0.000 0.000 0.208 175 L C 2.675 179.562 176.870 0.027 0.000 1.095 175 L CA 0.306 55.113 54.840 -0.056 0.000 0.770 175 L CB -0.335 41.662 42.059 -0.104 0.000 0.914 175 L HN 0.230 nan 8.230 nan 0.000 0.439 176 L N 0.149 121.390 121.223 0.030 0.000 2.046 176 L HA -0.185 4.155 4.340 0.000 0.000 0.208 176 L C 2.629 179.575 176.870 0.127 0.000 1.077 176 L CA 1.829 56.719 54.840 0.083 0.000 0.747 176 L CB -0.371 41.719 42.059 0.053 0.000 0.896 176 L HN 0.159 nan 8.230 nan 0.000 0.432 177 A N -0.605 122.294 122.820 0.132 0.000 1.930 177 A HA -0.039 4.282 4.320 0.000 0.000 0.217 177 A C 2.445 180.150 177.584 0.201 0.000 1.175 177 A CA 1.431 53.583 52.037 0.192 0.000 0.627 177 A CB -1.049 18.146 19.000 0.326 0.000 0.815 177 A HN 0.558 nan 8.150 nan 0.000 0.443 178 A N -1.356 121.545 122.820 0.134 0.000 1.883 178 A HA -0.164 4.156 4.320 0.000 0.000 0.217 178 A C 2.158 179.846 177.584 0.173 0.000 1.186 178 A CA 1.765 53.873 52.037 0.117 0.000 0.624 178 A CB -0.845 18.181 19.000 0.042 0.000 0.822 178 A HN 0.688 nan 8.150 nan 0.000 0.444 179 Y N 0.977 121.295 120.300 0.031 0.000 2.293 179 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 179 Y C 2.401 178.294 175.900 -0.012 0.000 1.137 179 Y CA 1.828 59.936 58.100 0.014 0.000 1.202 179 Y CB -0.368 38.101 38.460 0.014 0.000 0.990 179 Y HN 0.420 nan 8.280 nan 0.000 0.537 180 R N -0.420 120.056 120.500 -0.041 0.000 2.139 180 R HA -0.204 4.137 4.340 0.000 0.000 0.243 180 R C 1.244 177.291 176.300 -0.421 0.000 1.145 180 R CA 2.360 58.310 56.100 -0.251 0.000 0.976 180 R CB -1.211 28.944 30.300 -0.242 0.000 0.866 180 R HN 0.330 nan 8.270 nan 0.000 0.449 181 F N -0.494 119.378 119.950 -0.131 0.000 2.656 181 F HA 0.266 4.793 4.527 0.001 0.000 0.291 181 F C 1.751 177.454 175.800 -0.162 0.000 1.122 181 F CA 0.085 58.001 58.000 -0.140 0.000 1.427 181 F CB 0.026 38.944 39.000 -0.136 0.000 1.125 181 F HN -0.093 nan 8.300 nan 0.000 0.583 182 L N 0.179 121.389 121.223 -0.021 0.000 2.083 182 L HA -0.163 4.177 4.340 0.000 0.000 0.209 182 L C 1.626 178.391 176.870 -0.175 0.000 1.083 182 L CA 1.155 55.957 54.840 -0.064 0.000 0.752 182 L CB -0.407 41.661 42.059 0.016 0.000 0.899 182 L HN 0.195 nan 8.230 nan 0.000 0.433 183 I N -4.519 115.827 120.570 -0.373 0.000 3.941 183 I HA 0.209 4.379 4.170 0.000 0.000 0.335 183 I C 0.297 176.260 176.117 -0.257 0.000 1.402 183 I CA -0.517 60.568 61.300 -0.358 0.000 1.112 183 I CB -0.438 37.209 38.000 -0.588 0.000 1.043 183 I HN -0.119 nan 8.210 nan 0.000 0.395 184 D N 1.728 122.002 120.400 -0.211 0.000 2.339 184 D HA 0.068 4.708 4.640 0.000 0.000 0.256 184 D C 1.459 177.686 176.300 -0.122 0.000 1.214 184 D CA 0.564 54.462 54.000 -0.170 0.000 0.877 184 D CB 1.364 42.066 40.800 -0.163 0.000 1.111 184 D HN 0.342 nan 8.370 nan 0.000 0.478 185 S N 3.984 119.614 115.700 -0.117 0.000 2.465 185 S HA -0.184 4.287 4.470 0.000 0.000 0.241 185 S C 1.512 176.047 174.600 -0.108 0.000 1.000 185 S CA 0.715 58.859 58.200 -0.094 0.000 0.964 185 S CB -0.043 63.111 63.200 -0.077 0.000 0.763 185 S HN 0.540 nan 8.310 nan 0.000 0.512 186 R N 0.969 121.381 120.500 -0.146 0.000 2.276 186 R HA 0.236 4.577 4.340 0.000 0.000 0.196 186 R C 0.303 176.491 176.300 -0.188 0.000 0.961 186 R CA 0.421 56.369 56.100 -0.253 0.000 1.024 186 R CB -0.041 30.051 30.300 -0.347 0.000 0.940 186 R HN 0.466 nan 8.270 nan 0.000 0.480 187 D N 0.878 121.225 120.400 -0.088 0.000 2.264 187 D HA 0.002 4.642 4.640 0.000 0.000 0.250 187 D C 0.422 176.699 176.300 -0.039 0.000 1.113 187 D CA 0.296 54.277 54.000 -0.032 0.000 0.871 187 D CB 1.555 42.379 40.800 0.039 0.000 1.167 187 D HN 0.088 nan 8.370 nan 0.000 0.447 188 T N 0.293 114.829 114.554 -0.031 0.000 3.085 188 T HA 0.160 4.510 4.350 0.000 0.000 0.264 188 T C 0.293 174.984 174.700 -0.014 0.000 1.019 188 T CA -0.364 61.723 62.100 -0.022 0.000 0.910 188 T CB 0.311 69.169 68.868 -0.016 0.000 1.059 188 T HN 0.244 nan 8.240 nan 0.000 0.542 189 E N 1.300 121.490 120.200 -0.017 0.000 2.939 189 E HA 0.233 4.583 4.350 0.000 0.000 0.215 189 E C 0.760 177.350 176.600 -0.017 0.000 1.025 189 E CA -0.119 56.270 56.400 -0.018 0.000 1.259 189 E CB 0.421 30.105 29.700 -0.026 0.000 1.228 189 E HN 0.397 nan 8.360 nan 0.000 0.443 190 T N 0.819 115.367 114.554 -0.010 0.000 2.708 190 T HA -0.143 4.207 4.350 0.000 0.000 0.266 190 T C 1.182 175.885 174.700 0.006 0.000 1.037 190 T CA 1.349 63.448 62.100 -0.002 0.000 1.146 190 T CB 0.043 68.911 68.868 -0.001 0.000 0.865 190 T HN 0.141 nan 8.240 nan 0.000 0.435 191 D N 0.683 121.087 120.400 0.006 0.000 2.144 191 D HA -0.050 4.591 4.640 0.000 0.000 0.199 191 D C 2.364 178.670 176.300 0.009 0.000 0.984 191 D CA 0.896 54.903 54.000 0.012 0.000 0.834 191 D CB -0.486 40.321 40.800 0.011 0.000 0.955 191 D HN 0.255 nan 8.370 nan 0.000 0.465 192 S N -0.310 115.390 115.700 0.001 0.000 2.368 192 S HA -0.089 4.382 4.470 0.000 0.000 0.224 192 S C 1.885 176.479 174.600 -0.009 0.000 1.029 192 S CA 0.760 58.958 58.200 -0.003 0.000 0.988 192 S CB 0.121 63.315 63.200 -0.010 0.000 0.838 192 S HN 0.156 nan 8.310 nan 0.000 0.462 193 R N 0.428 120.918 120.500 -0.018 0.000 2.081 193 R HA 0.020 4.361 4.340 0.000 0.000 0.235 193 R C 2.302 178.602 176.300 -0.000 0.000 1.131 193 R CA 1.437 57.521 56.100 -0.026 0.000 0.960 193 R CB -0.496 29.784 30.300 -0.034 0.000 0.856 193 R HN 0.396 nan 8.270 nan 0.000 0.436 194 L N 0.679 121.912 121.223 0.016 0.000 2.093 194 L HA -0.175 4.166 4.340 0.000 0.000 0.208 194 L C 1.471 178.366 176.870 0.041 0.000 1.085 194 L CA 1.048 55.909 54.840 0.034 0.000 0.755 194 L CB -0.402 41.683 42.059 0.042 0.000 0.904 194 L HN 0.120 nan 8.230 nan 0.000 0.435 195 D N 0.091 120.510 120.400 0.032 0.000 2.310 195 D HA -0.099 4.542 4.640 0.000 0.000 0.212 195 D C 1.898 178.222 176.300 0.039 0.000 0.965 195 D CA 1.162 55.184 54.000 0.037 0.000 0.879 195 D CB -0.105 40.710 40.800 0.026 0.000 0.921 195 D HN 0.328 nan 8.370 nan 0.000 0.510 196 G N -0.617 108.200 108.800 0.029 0.000 3.189 196 G HA2 0.183 4.144 3.960 0.000 0.000 0.225 196 G HA3 0.183 4.144 3.960 0.000 0.000 0.225 196 G C 0.843 175.769 174.900 0.043 0.000 1.159 196 G CA -0.154 44.963 45.100 0.028 0.000 0.763 196 G HN 0.232 nan 8.290 nan 0.000 0.549 197 L N 0.033 121.291 121.223 0.057 0.000 3.229 197 L HA 0.251 4.591 4.340 0.000 0.000 0.286 197 L C 1.562 178.510 176.870 0.129 0.000 1.239 197 L CA -0.032 54.851 54.840 0.073 0.000 1.035 197 L CB 0.999 43.078 42.059 0.034 0.000 1.408 197 L HN 0.022 nan 8.230 nan 0.000 0.593 198 S N -0.730 115.055 115.700 0.141 0.000 2.524 198 S HA 0.002 4.473 4.470 0.000 0.000 0.216 198 S C 0.751 175.468 174.600 0.194 0.000 0.987 198 S CA -0.234 58.078 58.200 0.187 0.000 0.909 198 S CB -0.117 63.156 63.200 0.121 0.000 0.781 198 S HN 0.545 nan 8.310 nan 0.000 0.521 199 D N 1.624 122.133 120.400 0.181 0.000 2.312 199 D HA 0.113 4.753 4.640 0.000 0.000 0.244 199 D C 1.071 177.493 176.300 0.204 0.000 1.328 199 D CA 0.148 54.255 54.000 0.178 0.000 0.965 199 D CB 0.661 41.585 40.800 0.206 0.000 1.140 199 D HN 0.085 nan 8.370 nan 0.000 0.523 200 A N -1.084 121.816 122.820 0.135 0.000 2.169 200 A HA 0.118 4.438 4.320 0.000 0.000 0.212 200 A C 1.542 179.042 177.584 -0.141 0.000 1.153 200 A CA 0.232 52.232 52.037 -0.061 0.000 0.756 200 A CB -0.467 18.383 19.000 -0.250 0.000 0.813 200 A HN 0.472 nan 8.150 nan 0.000 0.471 201 F N -1.181 118.884 119.950 0.191 0.000 2.480 201 F HA 0.064 4.591 4.527 0.001 0.000 0.280 201 F C 2.584 178.571 175.800 0.313 0.000 1.002 201 F CA 0.916 59.047 58.000 0.220 0.000 1.325 201 F CB -0.563 38.545 39.000 0.181 0.000 1.134 201 F HN 0.051 nan 8.300 nan 0.000 0.646 202 S N 0.486 116.442 115.700 0.427 0.000 2.393 202 S HA -0.218 4.252 4.470 0.000 0.000 0.235 202 S C 1.932 176.701 174.600 0.282 0.000 1.061 202 S CA 2.165 60.536 58.200 0.285 0.000 1.129 202 S CB -0.660 62.641 63.200 0.168 0.000 1.011 202 S HN 0.150 nan 8.310 nan 0.000 0.436 203 V N -1.218 118.817 119.914 0.201 0.000 3.151 203 V HA 0.236 4.356 4.120 0.000 0.000 0.241 203 V C 1.168 177.252 176.094 -0.016 0.000 1.173 203 V CA 0.492 62.816 62.300 0.040 0.000 1.154 203 V CB -0.402 31.257 31.823 -0.273 0.000 0.898 203 V HN 0.381 nan 8.190 nan 0.000 0.473 204 F N 0.456 120.442 119.950 0.061 0.000 2.816 204 F HA 0.159 4.686 4.527 0.000 0.000 0.302 204 F C 2.132 177.768 175.800 -0.272 0.000 1.178 204 F CA 0.357 58.292 58.000 -0.108 0.000 1.421 204 F CB -0.106 38.827 39.000 -0.112 0.000 1.114 204 F HN -0.044 nan 8.300 nan 0.000 0.573 205 R N -0.595 119.823 120.500 -0.137 0.000 2.299 205 R HA 0.029 4.369 4.340 0.000 0.000 0.197 205 R C 0.367 176.257 176.300 -0.684 0.000 0.971 205 R CA 0.095 55.929 56.100 -0.443 0.000 1.030 205 R CB -0.818 29.117 30.300 -0.608 0.000 0.932 205 R HN 0.217 nan 8.270 nan 0.000 0.477 206 C N 2.367 121.355 119.300 -0.521 0.000 2.566 206 C HA 0.158 4.618 4.460 0.000 0.000 0.393 206 C C 0.895 175.670 174.990 -0.358 0.000 1.309 206 C CA -0.392 58.457 59.018 -0.282 0.000 1.801 206 C CB -0.644 27.110 27.740 0.025 0.000 2.493 206 C HN 0.422 nan 8.230 nan 0.000 0.575 207 H N 3.676 122.693 119.070 -0.088 0.000 2.467 207 H HA 0.155 4.711 4.556 0.000 0.000 0.275 207 H C 1.051 176.356 175.328 -0.038 0.000 1.131 207 H CA 0.225 56.244 56.048 -0.049 0.000 0.989 207 H CB 0.206 29.939 29.762 -0.047 0.000 1.696 207 H HN 0.905 nan 8.280 nan 0.000 0.574 208 S N 0.709 116.421 115.700 0.021 0.000 3.641 208 S HA -0.175 4.295 4.470 0.000 0.000 0.346 208 S C 1.589 176.194 174.600 0.009 0.000 1.074 208 S CA 0.395 58.597 58.200 0.003 0.000 1.026 208 S CB -1.728 61.471 63.200 -0.002 0.000 0.908 208 S HN 0.501 nan 8.310 nan 0.000 0.479 209 I N 0.129 120.705 120.570 0.009 0.000 2.286 209 I HA -0.141 4.030 4.170 0.000 0.000 0.248 209 I C 1.678 177.782 176.117 -0.023 0.000 1.115 209 I CA 1.482 62.776 61.300 -0.009 0.000 1.392 209 I CB -0.225 37.754 38.000 -0.036 0.000 1.065 209 I HN 0.531 nan 8.210 nan 0.000 0.418 210 M N -0.120 119.463 119.600 -0.028 0.000 2.732 210 M HA -0.231 4.249 4.480 0.000 0.000 0.207 210 M C 0.391 176.669 176.300 -0.037 0.000 0.513 210 M CA 0.126 55.408 55.300 -0.030 0.000 0.652 210 M CB -1.845 30.741 32.600 -0.023 0.000 2.410 210 M HN 0.283 nan 8.290 nan 0.000 0.660 211 N N 0.514 119.180 118.700 -0.057 0.000 2.354 211 N HA -0.003 4.738 4.740 0.000 0.000 0.179 211 N C 1.693 177.168 175.510 -0.059 0.000 1.021 211 N CA 1.735 54.746 53.050 -0.064 0.000 0.887 211 N CB -0.178 38.243 38.487 -0.111 0.000 0.974 211 N HN 0.862 nan 8.380 nan 0.000 0.437 212 C N -0.792 118.472 119.300 -0.061 0.000 2.432 212 C HA 0.026 4.487 4.460 0.000 0.000 0.277 212 C C 2.581 177.546 174.990 -0.042 0.000 1.249 212 C CA 0.114 59.098 59.018 -0.056 0.000 1.725 212 C CB -1.227 26.484 27.740 -0.048 0.000 2.028 212 C HN 0.120 nan 8.230 nan 0.000 0.477 213 V N 3.132 123.025 119.914 -0.035 0.000 2.343 213 V HA -0.180 3.941 4.120 0.000 0.000 0.247 213 V C 3.016 179.094 176.094 -0.026 0.000 1.051 213 V CA 2.589 64.872 62.300 -0.028 0.000 1.036 213 V CB -1.218 30.590 31.823 -0.025 0.000 0.654 213 V HN 0.825 nan 8.190 nan 0.000 0.451 214 S N 0.982 116.667 115.700 -0.025 0.000 2.447 214 S HA -0.103 4.367 4.470 0.000 0.000 0.233 214 S C 1.814 176.401 174.600 -0.022 0.000 1.006 214 S CA 1.377 59.565 58.200 -0.020 0.000 0.957 214 S CB -0.299 62.892 63.200 -0.016 0.000 0.773 214 S HN 0.642 nan 8.310 nan 0.000 0.507 215 V N -1.625 118.272 119.914 -0.028 0.000 3.565 215 V HA 0.325 4.445 4.120 0.000 0.000 0.260 215 V C 1.339 177.411 176.094 -0.038 0.000 1.231 215 V CA -0.341 61.941 62.300 -0.031 0.000 1.100 215 V CB -1.256 30.547 31.823 -0.033 0.000 0.807 215 V HN 0.585 nan 8.190 nan 0.000 0.454 216 C N 5.279 124.556 119.300 -0.039 0.000 2.616 216 C HA 0.258 4.719 4.460 0.000 0.000 0.402 216 C C 0.354 175.321 174.990 -0.038 0.000 1.436 216 C CA -0.320 58.673 59.018 -0.041 0.000 1.521 216 C CB 0.213 27.931 27.740 -0.036 0.000 2.413 216 C HN 0.564 nan 8.230 nan 0.000 0.617 217 P HA -0.080 nan 4.420 nan 0.000 0.223 217 P C 0.824 178.101 177.300 -0.038 0.000 1.151 217 P CA 1.408 64.485 63.100 -0.038 0.000 0.787 217 P CB 0.026 31.701 31.700 -0.042 0.000 0.788 218 K N -1.035 119.338 120.400 -0.044 0.000 2.374 218 K HA 0.224 4.544 4.320 0.000 0.000 0.196 218 K C 1.343 177.917 176.600 -0.044 0.000 1.023 218 K CA 0.490 56.746 56.287 -0.051 0.000 1.103 218 K CB -0.606 31.853 32.500 -0.068 0.000 0.848 218 K HN 0.214 nan 8.250 nan 0.000 0.528 219 G N 2.043 110.822 108.800 -0.035 0.000 2.176 219 G HA2 -0.260 3.701 3.960 0.000 0.000 0.252 219 G HA3 -0.260 3.701 3.960 0.000 0.000 0.252 219 G C 0.070 174.955 174.900 -0.025 0.000 1.024 219 G CA 0.134 45.218 45.100 -0.027 0.000 0.755 219 G HN 0.207 nan 8.290 nan 0.000 0.507 220 L N -0.668 120.538 121.223 -0.029 0.000 2.468 220 L HA 0.529 4.869 4.340 0.000 0.000 0.254 220 L C 0.677 177.539 176.870 -0.013 0.000 1.171 220 L CA -0.953 53.874 54.840 -0.020 0.000 0.809 220 L CB 0.788 42.832 42.059 -0.025 0.000 1.155 220 L HN 0.147 nan 8.230 nan 0.000 0.473 221 N N 0.425 119.123 118.700 -0.003 0.000 2.716 221 N HA 0.265 5.006 4.740 0.000 0.000 0.253 221 N C -2.197 173.307 175.510 -0.009 0.000 1.170 221 N CA -1.831 51.215 53.050 -0.008 0.000 0.807 221 N CB 1.331 39.815 38.487 -0.004 0.000 1.183 221 N HN 0.138 nan 8.380 nan 0.000 0.524 222 P HA -0.062 nan 4.420 nan 0.000 0.218 222 P C 1.064 178.339 177.300 -0.043 0.000 1.148 222 P CA 1.283 64.370 63.100 -0.022 0.000 0.822 222 P CB 0.379 32.064 31.700 -0.025 0.000 0.784 223 T N -0.607 113.920 114.554 -0.046 0.000 2.684 223 T HA -0.188 4.162 4.350 0.000 0.000 0.267 223 T C 1.894 176.527 174.700 -0.113 0.000 1.036 223 T CA 1.292 63.353 62.100 -0.065 0.000 1.148 223 T CB -0.464 68.372 68.868 -0.054 0.000 0.863 223 T HN 0.157 nan 8.240 nan 0.000 0.436 224 R N 0.879 121.314 120.500 -0.107 0.000 2.075 224 R HA -0.015 4.325 4.340 0.000 0.000 0.232 224 R C 2.628 178.788 176.300 -0.233 0.000 1.126 224 R CA 1.316 57.311 56.100 -0.175 0.000 0.963 224 R CB -0.446 29.810 30.300 -0.074 0.000 0.858 224 R HN 0.379 nan 8.270 nan 0.000 0.435 225 A N 1.377 124.119 122.820 -0.130 0.000 1.858 225 A HA -0.159 4.162 4.320 0.000 0.000 0.216 225 A C 2.167 179.543 177.584 -0.346 0.000 1.190 225 A CA 1.554 53.442 52.037 -0.248 0.000 0.617 225 A CB -0.597 18.369 19.000 -0.056 0.000 0.827 225 A HN 0.362 nan 8.150 nan 0.000 0.443 226 I N -0.167 120.282 120.570 -0.203 0.000 2.264 226 I HA -0.249 3.921 4.170 0.000 0.000 0.248 226 I C 2.656 178.630 176.117 -0.239 0.000 1.111 226 I CA 1.126 62.315 61.300 -0.185 0.000 1.382 226 I CB -0.692 37.242 38.000 -0.110 0.000 1.060 226 I HN 0.422 nan 8.210 nan 0.000 0.418 227 G N 0.076 108.712 108.800 -0.273 0.000 2.418 227 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 227 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 227 G C 1.513 176.217 174.900 -0.326 0.000 1.158 227 G CA 0.651 45.570 45.100 -0.301 0.000 0.771 227 G HN 0.373 nan 8.290 nan 0.000 0.545 228 H N 0.493 119.369 119.070 -0.322 0.000 2.357 228 H HA 0.040 4.596 4.556 0.000 0.000 0.301 228 H C 2.747 177.932 175.328 -0.240 0.000 1.082 228 H CA 1.064 56.908 56.048 -0.339 0.000 1.342 228 H CB -0.167 29.174 29.762 -0.703 0.000 1.389 228 H HN 0.335 nan 8.280 nan 0.000 0.511 229 I N 0.933 121.394 120.570 -0.182 0.000 2.208 229 I HA -0.276 3.894 4.170 0.000 0.000 0.245 229 I C 2.404 178.469 176.117 -0.085 0.000 1.097 229 I CA 1.280 62.538 61.300 -0.069 0.000 1.363 229 I CB -0.224 37.720 38.000 -0.093 0.000 1.051 229 I HN 0.151 nan 8.210 nan 0.000 0.413 230 K N 0.532 120.833 120.400 -0.165 0.000 2.103 230 K HA -0.141 4.180 4.320 0.000 0.000 0.207 230 K C 2.319 178.915 176.600 -0.008 0.000 1.048 230 K CA 1.708 57.901 56.287 -0.156 0.000 0.930 230 K CB -0.169 32.219 32.500 -0.185 0.000 0.716 230 K HN 0.204 nan 8.250 nan 0.000 0.444 231 S N 1.165 116.860 115.700 -0.007 0.000 2.356 231 S HA -0.122 4.349 4.470 0.000 0.000 0.223 231 S C 1.942 176.578 174.600 0.060 0.000 1.032 231 S CA 1.376 59.598 58.200 0.037 0.000 1.005 231 S CB -0.146 63.083 63.200 0.048 0.000 0.867 231 S HN 0.255 nan 8.310 nan 0.000 0.449 232 M N 0.780 120.421 119.600 0.069 0.000 2.159 232 M HA -0.065 4.415 4.480 0.000 0.000 0.263 232 M C 2.003 178.346 176.300 0.071 0.000 1.063 232 M CA 1.294 56.641 55.300 0.078 0.000 1.110 232 M CB -0.683 31.978 32.600 0.101 0.000 1.374 232 M HN 0.241 nan 8.290 nan 0.000 0.411 233 L N 0.045 121.312 121.223 0.073 0.000 2.083 233 L HA -0.196 4.144 4.340 0.000 0.000 0.209 233 L C 2.354 179.295 176.870 0.118 0.000 1.083 233 L CA 1.016 55.920 54.840 0.107 0.000 0.752 233 L CB -0.479 41.669 42.059 0.149 0.000 0.899 233 L HN 0.342 nan 8.230 nan 0.000 0.433 234 L N -0.986 120.304 121.223 0.113 0.000 2.044 234 L HA -0.201 4.140 4.340 0.000 0.000 0.205 234 L C 2.586 179.493 176.870 0.061 0.000 1.075 234 L CA 0.874 55.768 54.840 0.090 0.000 0.747 234 L CB -0.449 41.659 42.059 0.083 0.000 0.903 234 L HN 0.244 nan 8.230 nan 0.000 0.435 235 Q N 0.421 120.256 119.800 0.057 0.000 2.297 235 Q HA -0.231 4.110 4.340 0.000 0.000 0.208 235 Q C 2.108 178.133 176.000 0.041 0.000 0.981 235 Q CA 1.611 57.442 55.803 0.046 0.000 0.876 235 Q CB -0.060 28.706 28.738 0.047 0.000 0.921 235 Q HN 0.313 nan 8.270 nan 0.000 0.446 236 R N -1.407 119.122 120.500 0.048 0.000 2.167 236 R HA 0.190 4.531 4.340 0.000 0.000 0.201 236 R C 0.504 176.828 176.300 0.040 0.000 1.024 236 R CA 0.991 57.117 56.100 0.042 0.000 1.053 236 R CB 0.315 30.642 30.300 0.045 0.000 0.987 236 R HN 0.262 nan 8.270 nan 0.000 0.493 237 N N -0.300 118.428 118.700 0.048 0.000 2.200 237 N HA 0.242 4.982 4.740 0.000 0.000 0.224 237 N C -0.878 174.650 175.510 0.030 0.000 1.179 237 N CA -0.333 52.741 53.050 0.041 0.000 0.877 237 N CB 1.777 40.296 38.487 0.054 0.000 1.072 237 N HN 0.119 nan 8.380 nan 0.000 0.519 238 A N 0.000 122.838 122.820 0.030 0.000 2.254 238 A HA 0.000 4.320 4.320 0.000 0.000 0.244 238 A CA 0.000 52.048 52.037 0.018 0.000 0.836 238 A CB 0.000 19.014 19.000 0.024 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486