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_J 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 1.517 122.020 120.500 0.006 0.000 2.407 2 R HA 0.856 5.196 4.340 -0.000 0.000 0.303 2 R C -1.783 174.509 176.300 -0.013 0.000 0.981 2 R CA -0.547 55.560 56.100 0.012 0.000 0.905 2 R CB 1.310 31.617 30.300 0.011 0.000 1.099 2 R HN 0.816 nan 8.270 nan 0.000 0.459 3 L N 3.356 124.579 121.223 -0.000 0.000 2.329 3 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 3 L C -0.420 176.364 176.870 -0.144 0.000 1.014 3 L CA -0.643 54.130 54.840 -0.111 0.000 0.814 3 L CB 2.091 44.103 42.059 -0.078 0.000 1.257 3 L HN 0.595 nan 8.230 nan 0.000 0.424 4 E N 2.673 122.677 120.200 -0.326 0.000 2.187 4 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 4 E C -1.549 174.806 176.600 -0.409 0.000 0.896 4 E CA -0.497 55.785 56.400 -0.196 0.000 0.766 4 E CB 2.265 31.911 29.700 -0.090 0.000 1.142 4 E HN 0.230 nan 8.360 nan 0.000 0.408 5 F N 0.577 120.582 119.950 0.092 0.000 2.561 5 F HA 0.397 4.924 4.527 -0.000 0.000 0.321 5 F C 0.306 176.189 175.800 0.138 0.000 1.065 5 F CA -0.923 57.136 58.000 0.099 0.000 0.934 5 F CB 2.264 41.320 39.000 0.094 0.000 1.215 5 F HN 0.228 nan 8.300 nan 0.000 0.471 6 S N 3.407 119.284 115.700 0.295 0.000 2.669 6 S HA 0.689 5.159 4.470 -0.000 0.000 0.315 6 S C -0.994 173.748 174.600 0.237 0.000 1.106 6 S CA -0.394 57.944 58.200 0.231 0.000 1.107 6 S CB -0.139 63.142 63.200 0.135 0.000 0.990 6 S HN 0.492 nan 8.310 nan 0.000 0.471 7 I N 4.432 125.172 120.570 0.283 0.000 2.441 7 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 7 I C -0.515 175.742 176.117 0.232 0.000 0.994 7 I CA -1.117 60.317 61.300 0.223 0.000 1.144 7 I CB 1.477 39.541 38.000 0.108 0.000 1.314 7 I HN 0.617 nan 8.210 nan 0.000 0.445 8 Y N 6.584 126.938 120.300 0.090 0.000 2.569 8 Y HA 0.180 4.730 4.550 -0.000 0.000 0.332 8 Y C -0.117 175.851 175.900 0.114 0.000 1.120 8 Y CA 0.127 58.279 58.100 0.086 0.000 1.416 8 Y CB 0.211 38.703 38.460 0.053 0.000 1.210 8 Y HN 0.420 nan 8.280 nan 0.000 0.528 9 R N 5.953 126.386 120.500 -0.110 0.000 2.621 9 R HA 0.387 4.727 4.340 -0.000 0.000 0.292 9 R C -2.087 174.209 176.300 -0.007 0.000 0.969 9 R CA -1.177 54.939 56.100 0.026 0.000 0.887 9 R CB 1.744 32.077 30.300 0.055 0.000 1.180 9 R HN 0.804 nan 8.270 nan 0.000 0.450 10 Y N 1.612 121.905 120.300 -0.012 0.000 2.376 10 Y HA 0.305 4.855 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 -0.845 57.252 58.100 -0.004 0.000 1.069 10 Y CB 1.703 40.193 38.460 0.050 0.000 1.292 10 Y HN 0.602 nan 8.280 nan 0.000 0.430 11 N N 8.352 126.640 118.700 -0.688 0.000 2.549 11 N HA 0.418 5.158 4.740 -0.000 0.000 0.281 11 N C -2.470 172.604 175.510 -0.726 0.000 1.084 11 N CA -2.511 50.200 53.050 -0.564 0.000 0.862 11 N CB 2.507 40.851 38.487 -0.238 0.000 1.333 11 N HN 0.343 nan 8.380 nan 0.000 0.523 12 P HA -0.101 nan 4.420 nan 0.000 0.218 12 P C 0.034 177.225 177.300 -0.181 0.000 1.146 12 P CA 1.191 64.066 63.100 -0.375 0.000 0.813 12 P CB 0.493 32.140 31.700 -0.088 0.000 0.778 13 D N -1.489 118.815 120.400 -0.160 0.000 2.355 13 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 13 D C 1.654 177.902 176.300 -0.088 0.000 1.004 13 D CA 0.421 54.367 54.000 -0.090 0.000 0.880 13 D CB 0.428 41.188 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 -0.128 0.000 3.177 14 V HA 0.035 4.155 4.120 -0.000 0.000 0.219 14 V C 0.126 176.167 176.094 -0.089 0.000 1.344 14 V CA 0.051 62.294 62.300 -0.095 0.000 1.324 14 V CB 0.863 32.632 31.823 -0.090 0.000 1.165 14 V HN -0.058 nan 8.190 nan 0.000 0.510 15 D N 1.569 121.883 120.400 -0.145 0.000 2.264 15 D HA 0.133 4.773 4.640 -0.000 0.000 0.250 15 D C 0.363 176.671 176.300 0.015 0.000 1.113 15 D CA 0.052 54.010 54.000 -0.070 0.000 0.871 15 D CB 1.999 42.756 40.800 -0.072 0.000 1.167 15 D HN 0.142 nan 8.370 nan 0.000 0.447 16 D N 1.408 121.836 120.400 0.047 0.000 2.183 16 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 16 D C -0.175 176.205 176.300 0.134 0.000 0.969 16 D CA 0.582 54.627 54.000 0.074 0.000 0.842 16 D CB 0.495 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 -0.795 122.114 122.820 0.147 0.000 2.610 17 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 17 A C -2.706 174.964 177.584 0.143 0.000 1.086 17 A CA -1.155 50.964 52.037 0.138 0.000 0.677 17 A CB 0.797 19.825 19.000 0.047 0.000 1.278 17 A HN -0.114 nan 8.150 nan 0.000 0.414 18 P HA 0.433 nan 4.420 nan 0.000 0.270 18 P C -0.576 176.615 177.300 -0.180 0.000 1.227 18 P CA 0.082 63.098 63.100 -0.141 0.000 0.788 18 P CB 0.305 31.814 31.700 -0.319 0.000 0.926 19 R N -0.399 119.917 120.500 -0.306 0.000 2.712 19 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 19 R C -1.368 174.825 176.300 -0.179 0.000 1.032 19 R CA -0.971 55.025 56.100 -0.173 0.000 0.874 19 R CB 0.715 30.968 30.300 -0.079 0.000 1.256 19 R HN 0.114 nan 8.270 nan 0.000 0.468 20 M N 1.820 121.381 119.600 -0.064 0.000 2.268 20 M HA 0.353 4.833 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 -0.353 54.953 55.300 0.010 0.000 1.010 20 M CB 1.415 34.041 32.600 0.044 0.000 1.649 20 M HN 0.713 nan 8.290 nan 0.000 0.443 21 Q N 1.669 121.525 119.800 0.092 0.000 2.337 21 Q HA 0.343 4.683 4.340 -0.000 0.000 0.266 21 Q C -1.356 174.687 176.000 0.073 0.000 1.023 21 Q CA -0.665 55.164 55.803 0.044 0.000 0.829 21 Q CB 1.868 30.625 28.738 0.032 0.000 1.306 21 Q HN 0.519 nan 8.270 nan 0.000 0.449 22 D N 2.743 123.111 120.400 -0.053 0.000 2.304 22 D HA 0.233 4.873 4.640 -0.000 0.000 0.250 22 D C -1.213 175.002 176.300 -0.143 0.000 1.107 22 D CA 0.579 54.580 54.000 0.002 0.000 0.885 22 D CB 0.484 41.277 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 0.377 4.927 4.550 -0.000 0.000 0.346 23 Y C 0.413 176.452 175.900 0.232 0.000 0.976 23 Y CA -0.669 57.529 58.100 0.163 0.000 1.044 23 Y CB 2.359 40.903 38.460 0.140 0.000 1.230 23 Y HN 0.070 nan 8.280 nan 0.000 0.455 24 T N 4.005 118.748 114.554 0.314 0.000 2.841 24 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 24 T C -1.832 173.018 174.700 0.250 0.000 1.000 24 T CA -0.545 61.703 62.100 0.246 0.000 0.977 24 T CB 1.211 70.152 68.868 0.122 0.000 0.979 24 T HN 0.384 nan 8.240 nan 0.000 0.446 25 L N 3.225 124.601 121.223 0.256 0.000 2.491 25 L HA 0.445 4.785 4.340 -0.000 0.000 0.267 25 L C -0.693 176.263 176.870 0.143 0.000 0.971 25 L CA -0.498 54.466 54.840 0.206 0.000 0.857 25 L CB 1.594 43.813 42.059 0.267 0.000 1.226 25 L HN 0.442 nan 8.230 nan 0.000 0.408 26 E N 3.595 123.851 120.200 0.093 0.000 2.351 26 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 26 E C -0.349 176.288 176.600 0.062 0.000 1.031 26 E CA 0.165 56.603 56.400 0.064 0.000 0.911 26 E CB 1.261 30.989 29.700 0.048 0.000 0.986 26 E HN 0.660 nan 8.360 nan 0.000 0.446 27 A N 3.298 126.150 122.820 0.053 0.000 2.354 27 A HA 0.277 4.597 4.320 -0.000 0.000 0.321 27 A C -0.281 177.322 177.584 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 0.513 120.929 120.400 0.027 0.000 2.417 28 D HA 0.028 4.668 4.640 -0.000 0.000 0.250 28 D C 1.076 177.385 176.300 0.015 0.000 1.166 28 D CA 0.342 54.354 54.000 0.019 0.000 0.881 28 D CB 1.026 41.836 40.800 0.017 0.000 1.164 28 D HN 0.664 nan 8.370 nan 0.000 0.467 29 E N 2.206 122.413 120.200 0.012 0.000 2.070 29 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 29 E C 1.091 177.695 176.600 0.007 0.000 1.004 29 E CA 1.151 57.556 56.400 0.008 0.000 0.805 29 E CB -0.023 29.681 29.700 0.006 0.000 0.744 29 E HN 0.566 nan 8.360 nan 0.000 0.451 30 G N 0.378 109.182 108.800 0.007 0.000 4.125 30 G HA2 0.118 4.078 3.960 -0.000 0.000 0.301 30 G HA3 0.118 4.078 3.960 -0.000 0.000 0.301 30 G C -0.248 174.656 174.900 0.007 0.000 1.273 30 G CA -0.437 44.666 45.100 0.006 0.000 1.095 30 G HN -0.040 nan 8.290 nan 0.000 0.582 31 R N 0.690 121.195 120.500 0.009 0.000 2.533 31 R HA 0.275 4.615 4.340 -0.000 0.000 0.288 31 R C -2.251 174.056 176.300 0.012 0.000 1.039 31 R CA -0.618 55.488 56.100 0.010 0.000 0.909 31 R CB 1.833 32.140 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 0.116 176.423 176.300 0.012 0.000 1.093 32 D CA -0.385 53.622 54.000 0.011 0.000 0.850 32 D CB 0.817 41.621 40.800 0.006 0.000 1.046 32 D HN 0.504 nan 8.370 nan 0.000 0.507 33 M N 0.961 120.572 119.600 0.018 0.000 2.471 33 M HA 0.504 4.984 4.480 -0.000 0.000 0.309 33 M C -0.099 176.210 176.300 0.014 0.000 1.186 33 M CA -0.883 54.426 55.300 0.016 0.000 1.008 33 M CB 1.450 34.062 32.600 0.020 0.000 1.551 33 M HN -0.047 nan 8.290 nan 0.000 0.477 34 M N 1.648 121.250 119.600 0.003 0.000 2.227 34 M HA 0.163 4.643 4.480 -0.000 0.000 0.316 34 M C 0.889 177.181 176.300 -0.013 0.000 1.144 34 M CA -0.452 54.845 55.300 -0.005 0.000 1.121 34 M CB 0.613 33.204 32.600 -0.015 0.000 1.440 34 M HN 0.980 nan 8.290 nan 0.000 0.473 35 L N 2.272 123.483 121.223 -0.020 0.000 2.079 35 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 35 L C 1.879 178.668 176.870 -0.135 0.000 1.081 35 L CA 1.730 56.544 54.840 -0.044 0.000 0.752 35 L CB -0.811 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 -0.380 120.768 121.223 -0.125 0.000 2.079 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 36 L C 2.073 178.870 176.870 -0.122 0.000 1.081 36 L CA 1.878 56.624 54.840 -0.156 0.000 0.752 36 L CB -1.061 40.952 42.059 -0.077 0.000 0.896 36 L HN 0.347 nan 8.230 nan 0.000 0.433 37 D N -0.079 120.279 120.400 -0.069 0.000 2.123 37 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 37 D C 2.168 178.426 176.300 -0.070 0.000 0.992 37 D CA 1.635 55.610 54.000 -0.042 0.000 0.833 37 D CB -0.210 40.581 40.800 -0.016 0.000 0.954 37 D HN 0.517 nan 8.370 nan 0.000 0.455 38 A N 0.829 123.585 122.820 -0.106 0.000 1.873 38 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 38 A C 2.462 179.859 177.584 -0.313 0.000 1.186 38 A CA 0.828 52.761 52.037 -0.173 0.000 0.616 38 A CB -0.819 18.081 19.000 -0.165 0.000 0.823 38 A HN 0.180 nan 8.150 nan 0.000 0.442 39 L N -0.441 120.538 121.223 -0.407 0.000 2.012 39 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 39 L C 2.525 179.273 176.870 -0.202 0.000 1.073 39 L CA 1.495 56.008 54.840 -0.545 0.000 0.748 39 L CB -0.593 40.854 42.059 -1.020 0.000 0.891 39 L HN 0.394 nan 8.230 nan 0.000 0.431 40 I N -0.633 119.911 120.570 -0.044 0.000 2.208 40 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 40 I C 2.595 178.745 176.117 0.055 0.000 1.097 40 I CA 1.393 62.776 61.300 0.138 0.000 1.363 40 I CB -0.299 37.759 38.000 0.097 0.000 1.051 40 I HN 0.394 nan 8.210 nan 0.000 0.413 41 Q N 0.349 120.142 119.800 -0.013 0.000 2.172 41 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 41 Q C 2.384 178.376 176.000 -0.012 0.000 0.964 41 Q CA 1.081 56.879 55.803 -0.008 0.000 0.855 41 Q CB -0.020 28.711 28.738 -0.012 0.000 0.918 41 Q HN 0.537 nan 8.270 nan 0.000 0.444 42 L N 0.752 121.929 121.223 -0.076 0.000 2.131 42 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 42 L C 2.461 179.335 176.870 0.005 0.000 1.092 42 L CA 1.076 55.868 54.840 -0.081 0.000 0.759 42 L CB -0.301 41.562 42.059 -0.325 0.000 0.903 42 L HN 0.163 nan 8.230 nan 0.000 0.435 43 K N 0.410 120.836 120.400 0.042 0.000 2.217 43 K HA -0.154 4.166 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 0.925 57.256 56.287 0.074 0.000 0.952 43 K CB 0.161 32.727 32.500 0.110 0.000 0.736 43 K HN 0.349 nan 8.250 nan 0.000 0.453 44 E N 0.220 120.445 120.200 0.042 0.000 2.150 44 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 44 E C 1.807 178.431 176.600 0.040 0.000 0.985 44 E CA 1.006 57.426 56.400 0.033 0.000 0.814 44 E CB 0.148 29.865 29.700 0.028 0.000 0.752 44 E HN 0.226 nan 8.360 nan 0.000 0.466 45 K N 0.564 120.998 120.400 0.057 0.000 2.202 45 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 45 K C 0.158 176.809 176.600 0.084 0.000 1.051 45 K CA 0.664 56.992 56.287 0.069 0.000 0.977 45 K CB 0.568 33.119 32.500 0.086 0.000 0.792 45 K HN -0.129 nan 8.250 nan 0.000 0.469 46 D N 0.687 121.156 120.400 0.115 0.000 2.438 46 D HA 0.212 4.852 4.640 -0.000 0.000 0.257 46 D C -2.245 174.107 176.300 0.088 0.000 1.148 46 D CA -2.579 51.499 54.000 0.130 0.000 0.902 46 D CB 1.734 42.693 40.800 0.265 0.000 1.062 46 D HN -0.064 nan 8.370 nan 0.000 0.518 47 P HA -0.086 nan 4.420 nan 0.000 0.228 47 P C 1.025 178.331 177.300 0.010 0.000 1.151 47 P CA 0.727 63.839 63.100 0.020 0.000 0.770 47 P CB 0.183 31.889 31.700 0.009 0.000 0.786 48 S N -1.776 113.944 115.700 0.034 0.000 2.558 48 S HA 0.049 4.518 4.470 -0.000 0.000 0.217 48 S C 0.694 175.317 174.600 0.039 0.000 0.975 48 S CA -0.266 57.950 58.200 0.026 0.000 0.912 48 S CB -0.922 62.298 63.200 0.033 0.000 0.776 48 S HN -0.014 nan 8.310 nan 0.000 0.526 49 L N 3.341 124.601 121.223 0.061 0.000 2.369 49 L HA 0.430 4.770 4.340 -0.000 0.000 0.279 49 L C -0.530 176.362 176.870 0.037 0.000 1.108 49 L CA 0.257 55.152 54.840 0.092 0.000 0.852 49 L CB 0.432 42.553 42.059 0.104 0.000 1.169 49 L HN 0.100 nan 8.230 nan 0.000 0.452 50 S N 6.070 121.800 115.700 0.051 0.000 2.489 50 S HA 0.838 5.308 4.470 -0.000 0.000 0.291 50 S C -0.822 173.825 174.600 0.079 0.000 1.151 50 S CA -0.333 57.832 58.200 -0.060 0.000 1.082 50 S CB 0.792 63.978 63.200 -0.024 0.000 1.019 50 S HN 0.511 nan 8.310 nan 0.000 0.492 51 F N -0.522 119.419 119.950 -0.016 0.000 2.744 51 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 51 F C -0.936 174.852 175.800 -0.021 0.000 1.144 51 F CA -1.410 56.577 58.000 -0.022 0.000 0.938 51 F CB 0.940 39.913 39.000 -0.045 0.000 1.292 51 F HN 0.275 nan 8.300 nan 0.000 0.444 52 R N 2.128 122.757 120.500 0.216 0.000 2.457 52 R HA 0.783 5.123 4.340 -0.000 0.000 0.284 52 R C -0.528 175.890 176.300 0.195 0.000 1.024 52 R CA -0.959 55.212 56.100 0.119 0.000 1.025 52 R CB 1.471 31.815 30.300 0.072 0.000 1.063 52 R HN 0.885 nan 8.270 nan 0.000 0.493 53 R N 0.121 120.691 120.500 0.116 0.000 2.753 53 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 53 R C -1.349 174.985 176.300 0.056 0.000 1.034 53 R CA -0.540 55.626 56.100 0.111 0.000 0.869 53 R CB 1.087 31.506 30.300 0.197 0.000 1.264 53 R HN 0.687 nan 8.270 nan 0.000 0.481 54 S N -0.315 115.411 115.700 0.043 0.000 6.019 54 S HA -0.018 4.452 4.470 -0.000 0.000 0.113 54 S C 1.355 175.967 174.600 0.021 0.000 1.136 54 S CA 0.588 58.803 58.200 0.026 0.000 1.404 54 S CB -0.864 62.347 63.200 0.019 0.000 2.048 54 S HN 0.940 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 0.378 4.838 4.460 -0.000 0.000 0.279 55 C C 1.873 176.869 174.990 0.010 0.000 1.427 55 C CA 1.177 60.201 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 0.930 nan 8.230 nan 0.000 0.531 56 R N 2.481 122.988 120.500 0.013 0.000 3.913 56 R HA -0.291 4.049 4.340 -0.000 0.000 0.308 56 R C 0.348 176.649 176.300 0.002 0.000 1.225 56 R CA 2.404 58.509 56.100 0.009 0.000 0.869 56 R CB -2.842 27.466 30.300 0.014 0.000 1.266 56 R HN 0.939 nan 8.270 nan 0.000 0.534 57 E N -1.504 118.696 120.200 -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 -0.135 56.263 56.400 -0.004 0.000 1.102 57 E CB 0.265 29.965 29.700 -0.001 0.000 1.042 57 E HN 0.482 nan 8.360 nan 0.000 0.480 58 G N 0.863 109.656 108.800 -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 0.566 175.454 174.900 -0.020 0.000 1.060 58 G CA 0.465 45.554 45.100 -0.018 0.000 0.833 58 G HN 0.276 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 -0.033 4.086 4.120 -0.000 0.000 0.240 59 V C 2.849 178.937 176.094 -0.011 0.000 1.275 59 V CA 1.637 63.927 62.300 -0.016 0.000 1.206 59 V CB -0.025 31.792 31.823 -0.009 0.000 0.976 59 V HN 1.066 nan 8.190 nan 0.000 0.467 60 C N 0.886 120.183 119.300 -0.004 0.000 2.467 60 C HA 0.429 4.889 4.460 -0.000 0.000 0.279 60 C C 2.038 177.029 174.990 0.002 0.000 1.347 60 C CA 0.367 59.387 59.018 0.003 0.000 1.748 60 C CB -0.675 27.070 27.740 0.009 0.000 1.977 60 C HN 1.069 nan 8.230 nan 0.000 0.501 61 G N 0.737 109.533 108.800 -0.007 0.000 2.149 61 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 61 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 61 G C 0.793 175.686 174.900 -0.013 0.000 1.018 61 G CA 0.679 45.768 45.100 -0.018 0.000 0.728 61 G HN 0.586 nan 8.290 nan 0.000 0.508 62 S N 0.539 116.241 115.700 0.004 0.000 2.362 62 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 62 S C 1.364 175.971 174.600 0.012 0.000 1.032 62 S CA 1.320 59.530 58.200 0.018 0.000 0.973 62 S CB -0.076 63.144 63.200 0.033 0.000 0.849 62 S HN 0.822 nan 8.310 nan 0.000 0.465 63 D N 1.562 121.967 120.400 0.009 0.000 2.896 63 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 63 D C 0.134 176.413 176.300 -0.035 0.000 1.193 63 D CA -0.320 53.684 54.000 0.005 0.000 0.983 63 D CB -0.462 40.345 40.800 0.011 0.000 1.074 63 D HN 0.157 nan 8.370 nan 0.000 0.496 64 G N 0.884 109.653 108.800 -0.053 0.000 2.349 64 G HA2 0.511 4.471 3.960 -0.000 0.000 0.281 64 G HA3 0.511 4.471 3.960 -0.000 0.000 0.281 64 G C -0.383 174.472 174.900 -0.076 0.000 1.182 64 G CA -0.492 44.560 45.100 -0.079 0.000 0.899 64 G HN 0.404 nan 8.290 nan 0.000 0.455 65 L N 1.653 122.833 121.223 -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 -1.168 53.630 54.840 -0.069 0.000 0.822 65 L CB 2.530 44.545 42.059 -0.072 0.000 1.388 65 L HN 0.450 nan 8.230 nan 0.000 0.413 66 N N 2.440 121.106 118.700 -0.057 0.000 2.469 66 N HA 0.378 5.118 4.740 -0.000 0.000 0.239 66 N C -1.434 174.066 175.510 -0.018 0.000 1.053 66 N CA -0.311 52.717 53.050 -0.035 0.000 0.937 66 N CB 0.649 39.109 38.487 -0.045 0.000 1.163 66 N HN 0.521 nan 8.380 nan 0.000 0.509 67 M N 2.719 122.314 119.600 -0.009 0.000 2.149 67 M HA 0.217 4.697 4.480 -0.000 0.000 0.342 67 M C 0.270 176.578 176.300 0.013 0.000 1.068 67 M CA -0.567 54.737 55.300 0.006 0.000 0.991 67 M CB 0.928 33.528 32.600 0.001 0.000 1.596 67 M HN 0.353 nan 8.290 nan 0.000 0.439 68 N N 2.446 121.159 118.700 0.022 0.000 2.708 68 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 68 N C 0.720 176.241 175.510 0.019 0.000 1.097 68 N CA 1.627 54.689 53.050 0.019 0.000 0.710 68 N CB -1.144 37.350 38.487 0.011 0.000 1.032 68 N HN 1.207 nan 8.380 nan 0.000 0.551 69 G N -1.486 107.327 108.800 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 -0.017 174.901 174.900 0.030 0.000 0.984 69 G CA 0.630 45.746 45.100 0.027 0.000 0.633 69 G HN 0.655 nan 8.290 nan 0.000 0.525 70 K N 0.574 120.985 120.400 0.019 0.000 2.324 70 K HA 0.503 4.823 4.320 -0.000 0.000 0.253 70 K C -0.397 176.205 176.600 0.003 0.000 0.932 70 K CA -0.909 55.388 56.287 0.016 0.000 0.799 70 K CB 0.653 33.159 32.500 0.010 0.000 1.154 70 K HN 0.067 nan 8.250 nan 0.000 0.425 71 N N 0.890 119.591 118.700 0.000 0.000 2.482 71 N HA 0.425 5.165 4.740 -0.000 0.000 0.260 71 N C -0.023 175.469 175.510 -0.030 0.000 1.236 71 N CA 0.327 53.365 53.050 -0.020 0.000 0.938 71 N CB 1.476 39.948 38.487 -0.024 0.000 1.128 71 N HN 0.851 nan 8.380 nan 0.000 0.448 72 G N -0.699 108.076 108.800 -0.042 0.000 2.321 72 G HA2 0.322 4.282 3.960 -0.000 0.000 0.296 72 G HA3 0.322 4.282 3.960 -0.000 0.000 0.296 72 G C -1.822 173.048 174.900 -0.049 0.000 1.287 72 G CA -0.809 44.266 45.100 -0.043 0.000 0.846 72 G HN 0.356 nan 8.290 nan 0.000 0.508 73 L N 0.954 122.151 121.223 -0.044 0.000 2.282 73 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 73 L C 1.646 178.490 176.870 -0.044 0.000 1.033 73 L CA -0.455 54.358 54.840 -0.045 0.000 0.807 73 L CB 1.787 43.823 42.059 -0.039 0.000 1.209 73 L HN 0.838 nan 8.230 nan 0.000 0.423 74 A N 1.949 124.735 122.820 -0.057 0.000 1.969 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 74 A C 2.144 179.695 177.584 -0.056 0.000 1.169 74 A CA 1.656 53.651 52.037 -0.072 0.000 0.635 74 A CB -0.748 18.176 19.000 -0.126 0.000 0.810 74 A HN 0.998 nan 8.150 nan 0.000 0.445 75 C N -0.939 118.336 119.300 -0.041 0.000 2.456 75 C HA 0.254 4.714 4.460 -0.000 0.000 0.279 75 C C 1.817 176.794 174.990 -0.021 0.000 1.427 75 C CA 0.530 59.532 59.018 -0.027 0.000 1.778 75 C CB -1.553 26.178 27.740 -0.015 0.000 1.842 75 C HN 0.704 nan 8.230 nan 0.000 0.531 76 I N -2.035 118.521 120.570 -0.023 0.000 4.102 76 I HA 0.292 4.462 4.170 -0.000 0.000 0.325 76 I C -0.315 175.792 176.117 -0.017 0.000 1.471 76 I CA -0.004 61.285 61.300 -0.018 0.000 1.133 76 I CB -0.190 37.798 38.000 -0.019 0.000 1.184 76 I HN -0.042 nan 8.210 nan 0.000 0.451 77 T N 4.806 119.348 114.554 -0.019 0.000 2.832 77 T HA 0.409 4.759 4.350 -0.000 0.000 0.313 77 T C -2.496 172.201 174.700 -0.006 0.000 1.035 77 T CA -1.097 60.995 62.100 -0.014 0.000 0.950 77 T CB 0.905 69.763 68.868 -0.016 0.000 0.984 77 T HN 0.050 nan 8.240 nan 0.000 0.486 78 P HA 0.163 nan 4.420 nan 0.000 0.268 78 P C 1.045 178.351 177.300 0.011 0.000 1.205 78 P CA -0.511 62.591 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 1.761 122.344 120.570 0.022 0.000 2.335 79 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 79 I C 2.030 178.151 176.117 0.005 0.000 1.129 79 I CA 2.059 63.378 61.300 0.031 0.000 1.402 79 I CB -1.573 36.457 38.000 0.051 0.000 1.069 79 I HN 0.383 nan 8.210 nan 0.000 0.424 80 S N 1.122 116.823 115.700 0.002 0.000 2.442 80 S HA -0.034 4.436 4.470 -0.000 0.000 0.236 80 S C 1.967 176.562 174.600 -0.009 0.000 1.007 80 S CA 0.820 59.016 58.200 -0.006 0.000 0.965 80 S CB -0.358 62.840 63.200 -0.004 0.000 0.773 80 S HN 0.398 nan 8.310 nan 0.000 0.504 81 A N 0.443 123.260 122.820 -0.005 0.000 2.251 81 A HA 0.543 4.863 4.320 -0.000 0.000 0.209 81 A C 1.847 179.426 177.584 -0.008 0.000 1.187 81 A CA 0.149 52.182 52.037 -0.006 0.000 0.823 81 A CB -0.306 18.691 19.000 -0.005 0.000 0.846 81 A HN 0.552 nan 8.150 nan 0.000 0.486 82 L N -1.636 119.581 121.223 -0.010 0.000 2.685 82 L HA 0.206 4.546 4.340 -0.000 0.000 0.235 82 L C 0.447 177.295 176.870 -0.037 0.000 1.070 82 L CA -0.253 54.579 54.840 -0.014 0.000 0.888 82 L CB -0.044 42.016 42.059 0.002 0.000 1.203 82 L HN 0.185 nan 8.230 nan 0.000 0.499 83 N N 1.883 120.555 118.700 -0.047 0.000 2.442 83 N HA 0.155 4.895 4.740 -0.000 0.000 0.265 83 N C -0.936 174.542 175.510 -0.052 0.000 1.138 83 N CA 0.414 53.421 53.050 -0.071 0.000 0.956 83 N CB 0.519 38.962 38.487 -0.072 0.000 1.067 83 N HN 0.126 nan 8.380 nan 0.000 0.474 84 Q N 3.098 122.863 119.800 -0.058 0.000 2.323 84 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 84 Q C -2.410 173.564 176.000 -0.044 0.000 1.048 84 Q CA -1.851 53.928 55.803 -0.041 0.000 0.792 84 Q CB 2.055 30.774 28.738 -0.031 0.000 1.280 84 Q HN 0.461 nan 8.270 nan 0.000 0.441 85 P HA -0.022 nan 4.420 nan 0.000 0.260 85 P C 0.658 177.940 177.300 -0.028 0.000 1.185 85 P CA 1.266 64.348 63.100 -0.031 0.000 0.763 85 P CB 0.389 32.076 31.700 -0.022 0.000 0.776 86 G N 2.290 111.071 108.800 -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 0.142 175.025 174.900 -0.028 0.000 1.006 86 G CA -0.088 44.996 45.100 -0.026 0.000 0.620 86 G HN 0.540 nan 8.290 nan 0.000 0.511 87 K N 0.907 121.285 120.400 -0.036 0.000 2.203 87 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 87 K C 0.137 176.701 176.600 -0.060 0.000 0.944 87 K CA -0.647 55.619 56.287 -0.036 0.000 0.829 87 K CB 1.322 33.806 32.500 -0.026 0.000 1.125 87 K HN 0.245 nan 8.250 nan 0.000 0.430 88 K N 1.643 122.014 120.400 -0.049 0.000 2.185 88 K HA 0.303 4.623 4.320 -0.000 0.000 0.271 88 K C -0.196 176.357 176.600 -0.079 0.000 1.013 88 K CA -0.325 55.917 56.287 -0.075 0.000 0.943 88 K CB 0.647 33.139 32.500 -0.015 0.000 0.998 88 K HN 0.397 nan 8.250 nan 0.000 0.468 89 I N 2.961 123.434 120.570 -0.162 0.000 2.406 89 I HA -0.001 4.169 4.170 -0.000 0.000 0.293 89 I C -0.343 175.819 176.117 0.076 0.000 1.101 89 I CA -0.483 60.769 61.300 -0.080 0.000 1.334 89 I CB 0.349 38.235 38.000 -0.191 0.000 1.421 89 I HN 0.201 nan 8.210 nan 0.000 0.513 90 V N 8.387 128.340 119.914 0.066 0.000 2.432 90 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 90 V C 0.276 176.426 176.094 0.093 0.000 1.046 90 V CA -0.168 62.187 62.300 0.092 0.000 0.945 90 V CB 0.975 32.837 31.823 0.065 0.000 0.992 90 V HN 0.464 nan 8.190 nan 0.000 0.471 91 I N 6.378 127.015 120.570 0.112 0.000 2.410 91 I HA 0.596 4.766 4.170 -0.000 0.000 0.286 91 I C 0.066 176.229 176.117 0.077 0.000 1.009 91 I CA -0.441 60.900 61.300 0.068 0.000 1.111 91 I CB 1.464 39.484 38.000 0.034 0.000 1.262 91 I HN 0.560 nan 8.210 nan 0.000 0.443 92 R N 5.532 126.043 120.500 0.019 0.000 2.867 92 R HA 0.590 4.930 4.340 -0.000 0.000 0.268 92 R C -2.776 173.428 176.300 -0.160 0.000 1.014 92 R CA -1.888 54.183 56.100 -0.048 0.000 0.946 92 R CB 1.837 32.110 30.300 -0.044 0.000 1.208 92 R HN 0.211 nan 8.270 nan 0.000 0.477 93 P HA 0.061 nan 4.420 nan 0.000 0.272 93 P C -0.505 176.668 177.300 -0.212 0.000 1.240 93 P CA -0.326 62.607 63.100 -0.278 0.000 0.791 93 P CB 0.455 31.902 31.700 -0.421 0.000 0.978 94 L N 2.531 123.664 121.223 -0.150 0.000 2.499 94 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 94 L C -1.883 174.918 176.870 -0.114 0.000 1.195 94 L CA -1.461 53.313 54.840 -0.109 0.000 0.882 94 L CB -0.549 41.445 42.059 -0.108 0.000 1.133 94 L HN 0.238 nan 8.230 nan 0.000 0.483 95 P HA 0.131 nan 4.420 nan 0.000 0.271 95 P C 0.783 177.998 177.300 -0.141 0.000 1.218 95 P CA 0.411 63.398 63.100 -0.189 0.000 0.780 95 P CB 1.076 32.648 31.700 -0.212 0.000 0.901 96 G N 0.973 109.587 108.800 -0.311 0.000 2.317 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.227 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.227 96 G C -0.182 174.693 174.900 -0.042 0.000 1.042 96 G CA -0.285 44.703 45.100 -0.187 0.000 0.623 96 G HN 0.463 nan 8.290 nan 0.000 0.509 97 L N 1.940 123.149 121.223 -0.023 0.000 2.343 97 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 97 L C -1.949 174.894 176.870 -0.044 0.000 1.056 97 L CA -2.203 52.635 54.840 -0.003 0.000 0.804 97 L CB 1.186 43.252 42.059 0.011 0.000 1.203 97 L HN -0.094 nan 8.230 nan 0.000 0.440 98 P HA 0.010 nan 4.420 nan 0.000 0.264 98 P C -0.762 176.526 177.300 -0.019 0.000 1.193 98 P CA -0.139 62.947 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 5.706 125.599 119.914 -0.034 0.000 2.368 99 V HA 0.101 4.221 4.120 -0.000 0.000 0.266 99 V C 1.719 177.881 176.094 0.115 0.000 1.045 99 V CA 0.137 62.442 62.300 0.009 0.000 0.899 99 V CB 0.365 32.180 31.823 -0.013 0.000 1.006 99 V HN 0.539 nan 8.190 nan 0.000 0.470 100 I N 3.304 123.952 120.570 0.130 0.000 2.193 100 I HA 0.053 4.223 4.170 -0.000 0.000 0.240 100 I C 1.175 177.432 176.117 0.233 0.000 1.084 100 I CA 0.924 62.321 61.300 0.162 0.000 1.365 100 I CB 0.113 38.175 38.000 0.103 0.000 1.064 100 I HN 0.592 nan 8.210 nan 0.000 0.410 101 R N 0.610 121.241 120.500 0.218 0.000 2.572 101 R HA 0.165 4.505 4.340 -0.000 0.000 0.273 101 R C -0.643 175.787 176.300 0.217 0.000 1.168 101 R CA -0.328 55.895 56.100 0.205 0.000 1.021 101 R CB 0.514 30.871 30.300 0.095 0.000 1.249 101 R HN 0.093 nan 8.270 nan 0.000 0.423 102 D N 2.399 122.973 120.400 0.290 0.000 4.187 102 D HA -0.324 4.316 4.640 -0.000 0.000 0.175 102 D C 0.614 177.100 176.300 0.310 0.000 0.709 102 D CA 2.499 56.684 54.000 0.309 0.000 1.055 102 D CB -0.604 40.319 40.800 0.204 0.000 0.477 102 D HN 0.557 nan 8.370 nan 0.000 0.438 103 L N 0.632 121.976 121.223 0.201 0.000 2.653 103 L HA 0.241 4.581 4.340 -0.000 0.000 0.231 103 L C 0.075 176.987 176.870 0.071 0.000 1.153 103 L CA -0.170 54.736 54.840 0.111 0.000 0.933 103 L CB 0.542 42.668 42.059 0.113 0.000 1.175 103 L HN -0.042 nan 8.230 nan 0.000 0.473 104 V N 1.336 121.303 119.914 0.088 0.000 2.370 104 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 104 V C 0.229 176.347 176.094 0.040 0.000 1.029 104 V CA -0.728 61.609 62.300 0.061 0.000 0.870 104 V CB 1.717 33.581 31.823 0.067 0.000 0.984 104 V HN 0.049 nan 8.190 nan 0.000 0.451 105 V N 1.072 120.988 119.914 0.004 0.000 2.881 105 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 105 V C -0.223 175.874 176.094 0.006 0.000 1.070 105 V CA -0.843 61.450 62.300 -0.011 0.000 0.976 105 V CB 2.039 33.827 31.823 -0.058 0.000 1.038 105 V HN 0.709 nan 8.190 nan 0.000 0.446 106 D N 3.455 123.865 120.400 0.017 0.000 2.336 106 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 106 D C 0.671 176.977 176.300 0.010 0.000 1.213 106 D CA -0.246 53.777 54.000 0.038 0.000 0.870 106 D CB 1.290 42.121 40.800 0.053 0.000 1.076 106 D HN 0.577 nan 8.370 nan 0.000 0.483 107 M N 2.783 122.370 119.600 -0.023 0.000 2.568 107 M HA 0.108 4.588 4.480 -0.000 0.000 0.226 107 M C 1.806 177.987 176.300 -0.198 0.000 1.148 107 M CA -0.126 55.042 55.300 -0.219 0.000 1.007 107 M CB -0.099 32.187 32.600 -0.522 0.000 1.651 107 M HN 0.423 nan 8.290 nan 0.000 0.488 108 G N 1.162 110.000 108.800 0.063 0.000 2.553 108 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 108 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 108 G C 1.385 176.377 174.900 0.153 0.000 1.195 108 G CA 0.772 45.975 45.100 0.172 0.000 0.779 108 G HN 0.476 nan 8.290 nan 0.000 0.577 109 Q N -0.905 118.972 119.800 0.128 0.000 2.170 109 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 109 Q C 2.208 178.355 176.000 0.244 0.000 0.976 109 Q CA 1.119 57.014 55.803 0.153 0.000 0.858 109 Q CB -0.242 28.561 28.738 0.109 0.000 0.907 109 Q HN 0.553 nan 8.270 nan 0.000 0.433 110 F N -0.288 119.697 119.950 0.059 0.000 2.146 110 F HA -0.227 4.300 4.527 0.000 0.000 0.298 110 F C 1.418 177.221 175.800 0.006 0.000 1.096 110 F CA 1.238 59.233 58.000 -0.008 0.000 1.275 110 F CB -0.059 38.783 39.000 -0.264 0.000 1.008 110 F HN 0.019 nan 8.300 nan 0.000 0.480 111 Y N 0.223 120.614 120.300 0.153 0.000 2.314 111 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 111 Y C 2.584 178.539 175.900 0.093 0.000 1.129 111 Y CA 0.501 58.652 58.100 0.085 0.000 1.201 111 Y CB -1.619 36.931 38.460 0.150 0.000 0.999 111 Y HN 0.141 nan 8.280 nan 0.000 0.541 112 A N 0.129 123.084 122.820 0.225 0.000 1.908 112 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 112 A C 2.149 179.785 177.584 0.087 0.000 1.181 112 A CA 1.661 53.785 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 0.325 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 1.877 177.865 176.000 -0.020 0.000 0.970 113 Q CA 1.570 57.383 55.803 0.016 0.000 0.855 113 Q CB -0.682 28.076 28.738 0.034 0.000 0.911 113 Q HN 0.850 nan 8.270 nan 0.000 0.438 114 Y N 2.206 122.407 120.300 -0.166 0.000 2.181 114 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 114 Y C 1.749 177.606 175.900 -0.072 0.000 1.146 114 Y CA 1.664 59.672 58.100 -0.153 0.000 1.164 114 Y CB 0.102 38.468 38.460 -0.157 0.000 0.982 114 Y HN 0.173 nan 8.280 nan 0.000 0.515 115 E N -0.334 119.835 120.200 -0.050 0.000 2.216 115 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 115 E C 2.002 178.528 176.600 -0.123 0.000 0.988 115 E CA 0.729 57.069 56.400 -0.101 0.000 0.834 115 E CB -0.067 29.658 29.700 0.042 0.000 0.772 115 E HN 0.438 nan 8.360 nan 0.000 0.479 116 K N 0.801 121.150 120.400 -0.086 0.000 2.209 116 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 116 K C 1.750 178.274 176.600 -0.127 0.000 1.048 116 K CA 0.961 57.204 56.287 -0.074 0.000 0.940 116 K CB -0.075 32.405 32.500 -0.034 0.000 0.729 116 K HN 0.184 nan 8.250 nan 0.000 0.451 117 I N -1.274 119.179 120.570 -0.195 0.000 3.810 117 I HA 0.101 4.271 4.170 -0.000 0.000 0.322 117 I C -0.838 175.045 176.117 -0.391 0.000 1.288 117 I CA -0.214 60.951 61.300 -0.224 0.000 1.143 117 I CB -0.415 37.481 38.000 -0.173 0.000 1.012 117 I HN -0.105 nan 8.210 nan 0.000 0.423 118 K N 0.984 121.085 120.400 -0.499 0.000 4.868 118 K HA -0.121 4.199 4.320 -0.000 0.000 0.314 118 K C -2.199 173.567 176.600 -1.390 0.000 0.932 118 K CA 0.351 56.055 56.287 -0.972 0.000 0.998 118 K CB -0.999 31.038 32.500 -0.772 0.000 1.704 118 K HN 0.316 nan 8.250 nan 0.000 0.426 119 P HA 0.063 nan 4.420 nan 0.000 0.220 119 P C -1.313 175.419 177.300 -0.948 0.000 1.806 119 P CA 0.121 62.632 63.100 -0.982 0.000 0.976 119 P CB -0.404 30.787 31.700 -0.847 0.000 1.952 120 Y N -1.749 117.820 120.300 -1.218 0.000 2.558 120 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 120 Y C -0.596 174.918 175.900 -0.643 0.000 1.125 120 Y CA -2.319 55.373 58.100 -0.681 0.000 1.039 120 Y CB 0.331 38.622 38.460 -0.281 0.000 1.331 120 Y HN -0.218 nan 8.280 nan 0.000 0.456 121 L N 3.471 124.738 121.223 0.073 0.000 2.559 121 L HA 0.205 4.545 4.340 -0.000 0.000 0.274 121 L C -0.783 176.121 176.870 0.057 0.000 1.205 121 L CA 0.524 55.449 54.840 0.142 0.000 0.907 121 L CB -0.026 42.145 42.059 0.187 0.000 1.153 121 L HN 0.700 nan 8.230 nan 0.000 0.490 122 L N 6.405 127.634 121.223 0.010 0.000 2.356 122 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 122 L C -0.153 176.718 176.870 0.002 0.000 1.029 122 L CA -0.235 54.610 54.840 0.009 0.000 0.897 122 L CB 0.453 42.496 42.059 -0.026 0.000 1.256 122 L HN 0.636 nan 8.230 nan 0.000 0.444 123 N N 1.999 120.706 118.700 0.012 0.000 2.424 123 N HA 0.068 4.808 4.740 -0.000 0.000 0.271 123 N C 0.673 176.198 175.510 0.024 0.000 0.985 123 N CA -0.374 52.680 53.050 0.006 0.000 0.921 123 N CB 1.538 40.029 38.487 0.006 0.000 1.149 123 N HN 0.533 nan 8.380 nan 0.000 0.492 124 N N 3.500 122.211 118.700 0.018 0.000 2.453 124 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 124 N C 1.228 176.754 175.510 0.027 0.000 1.041 124 N CA 1.395 54.456 53.050 0.019 0.000 0.900 124 N CB -0.138 38.356 38.487 0.012 0.000 0.961 124 N HN 0.781 nan 8.380 nan 0.000 0.443 125 G N -1.241 107.585 108.800 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 -0.162 174.763 174.900 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 0.492 120.312 119.800 0.034 0.000 2.395 126 Q HA 0.357 4.697 4.340 -0.000 0.000 0.271 126 Q C 0.501 176.523 176.000 0.036 0.000 1.026 126 Q CA 0.138 55.957 55.803 0.027 0.000 0.900 126 Q CB 0.187 28.937 28.738 0.020 0.000 1.266 126 Q HN 0.370 nan 8.270 nan 0.000 0.430 127 N N 1.000 119.715 118.700 0.026 0.000 2.688 127 N HA -0.118 4.622 4.740 -0.000 0.000 0.258 127 N C -2.469 173.062 175.510 0.036 0.000 1.016 127 N CA 0.377 53.443 53.050 0.027 0.000 0.747 127 N CB -1.155 37.349 38.487 0.029 0.000 0.895 127 N HN 0.466 nan 8.380 nan 0.000 0.543 128 P HA 0.218 nan 4.420 nan 0.000 0.269 128 P C -2.075 175.199 177.300 -0.045 0.000 1.209 128 P CA -0.638 62.459 63.100 -0.007 0.000 0.776 128 P CB 0.179 31.868 31.700 -0.020 0.000 0.876 129 P HA 0.182 nan 4.420 nan 0.000 0.276 129 P C 0.544 177.783 177.300 -0.103 0.000 1.244 129 P CA -0.429 62.598 63.100 -0.120 0.000 0.801 129 P CB 0.730 32.292 31.700 -0.229 0.000 1.006 130 A N 2.624 125.403 122.820 -0.069 0.000 1.877 130 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 130 A C 1.837 179.382 177.584 -0.065 0.000 1.186 130 A CA 1.397 53.401 52.037 -0.054 0.000 0.620 130 A CB -0.431 18.547 19.000 -0.037 0.000 0.822 130 A HN 0.615 nan 8.150 nan 0.000 0.443 131 R N -1.223 119.232 120.500 -0.075 0.000 2.271 131 R HA 0.231 4.571 4.340 -0.000 0.000 0.117 131 R C -0.107 176.126 176.300 -0.113 0.000 1.644 131 R CA -0.092 55.964 56.100 -0.075 0.000 1.414 131 R CB -0.193 30.078 30.300 -0.048 0.000 1.196 131 R HN 0.495 nan 8.270 nan 0.000 0.447 132 E N 2.811 122.960 120.200 -0.085 0.000 2.319 132 E HA 0.089 4.439 4.350 -0.000 0.000 0.268 132 E C -0.741 175.800 176.600 -0.097 0.000 1.050 132 E CA -0.309 56.039 56.400 -0.087 0.000 0.878 132 E CB 0.594 30.279 29.700 -0.024 0.000 1.066 132 E HN 0.301 nan 8.360 nan 0.000 0.406 133 H N 1.834 120.896 119.070 -0.013 0.000 3.034 133 H HA 0.039 4.595 4.556 -0.000 0.000 0.324 133 H C 0.017 175.333 175.328 -0.020 0.000 1.015 133 H CA 0.359 56.398 56.048 -0.015 0.000 1.429 133 H CB 0.312 30.065 29.762 -0.014 0.000 1.429 133 H HN 0.311 nan 8.280 nan 0.000 0.585 134 L N 4.071 125.352 121.223 0.096 0.000 2.325 134 L HA 0.145 4.485 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 0.244 55.110 54.840 0.043 0.000 0.836 134 L CB 0.337 42.410 42.059 0.023 0.000 1.184 134 L HN 0.458 nan 8.230 nan 0.000 0.444 135 Q N 4.244 124.051 119.800 0.012 0.000 2.320 135 Q HA 0.357 4.697 4.340 -0.000 0.000 0.268 135 Q C -0.680 175.307 176.000 -0.021 0.000 1.023 135 Q CA -0.942 54.854 55.803 -0.012 0.000 0.744 135 Q CB 1.444 30.165 28.738 -0.028 0.000 1.246 135 Q HN 0.474 nan 8.270 nan 0.000 0.462 136 M N 4.067 123.655 119.600 -0.021 0.000 2.250 136 M HA 0.105 4.585 4.480 -0.000 0.000 0.325 136 M C -1.712 174.571 176.300 -0.028 0.000 1.084 136 M CA -1.950 53.337 55.300 -0.021 0.000 1.161 136 M CB -0.421 32.169 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 1.393 64.477 63.100 -0.026 0.000 0.843 137 P CB 0.051 31.741 31.700 -0.018 0.000 0.787 138 E N -0.102 120.084 120.200 -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 1.209 57.594 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 -0.238 119.536 119.800 -0.043 0.000 2.119 139 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 139 Q C 2.261 178.216 176.000 -0.076 0.000 0.972 139 Q CA 1.313 57.080 55.803 -0.059 0.000 0.847 139 Q CB -0.117 28.588 28.738 -0.056 0.000 0.903 139 Q HN 0.019 nan 8.270 nan 0.000 0.433 140 R N 1.598 122.056 120.500 -0.070 0.000 2.115 140 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 140 R C 1.379 177.632 176.300 -0.077 0.000 1.111 140 R CA 1.523 57.570 56.100 -0.088 0.000 0.976 140 R CB -0.110 30.141 30.300 -0.082 0.000 0.870 140 R HN 0.280 nan 8.270 nan 0.000 0.445 141 E N 0.102 120.272 120.200 -0.050 0.000 2.268 141 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 141 E C 1.474 178.058 176.600 -0.026 0.000 0.995 141 E CA 0.931 57.316 56.400 -0.026 0.000 0.836 141 E CB 0.052 29.743 29.700 -0.015 0.000 0.763 141 E HN 0.368 nan 8.360 nan 0.000 0.491 142 K N 0.322 120.688 120.400 -0.057 0.000 2.283 142 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 142 K C 1.830 178.381 176.600 -0.082 0.000 1.048 142 K CA 0.637 56.877 56.287 -0.078 0.000 0.948 142 K CB 0.093 32.516 32.500 -0.127 0.000 0.742 142 K HN 0.196 nan 8.250 nan 0.000 0.458 143 L N 0.791 121.969 121.223 -0.076 0.000 2.418 143 L HA 0.002 4.342 4.340 -0.000 0.000 0.218 143 L C 0.137 177.075 176.870 0.113 0.000 1.125 143 L CA 0.135 54.945 54.840 -0.050 0.000 0.835 143 L CB -0.206 41.769 42.059 -0.140 0.000 0.953 143 L HN 0.060 nan 8.230 nan 0.000 0.454 144 D N 1.024 121.489 120.400 0.109 0.000 2.458 144 D HA 0.230 4.870 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 1.315 55.417 54.000 0.170 0.000 0.877 144 D CB 1.160 42.024 40.800 0.107 0.000 1.176 144 D HN 0.279 nan 8.370 nan 0.000 0.461 145 G N 1.559 110.398 108.800 0.065 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 0.794 175.710 174.900 0.028 0.000 0.979 145 G CA 0.372 45.486 45.100 0.022 0.000 0.641 145 G HN 0.496 nan 8.290 nan 0.000 0.530 146 L N -1.653 119.601 121.223 0.052 0.000 2.663 146 L HA 0.242 4.582 4.340 -0.000 0.000 0.218 146 L C 2.203 179.096 176.870 0.038 0.000 1.043 146 L CA 0.705 55.580 54.840 0.058 0.000 0.876 146 L CB -0.379 41.722 42.059 0.070 0.000 1.263 146 L HN 0.326 nan 8.230 nan 0.000 0.486 147 Y N 0.354 120.623 120.300 -0.052 0.000 2.546 147 Y HA 0.128 4.678 4.550 0.000 0.000 0.287 147 Y C 1.632 177.519 175.900 -0.020 0.000 1.158 147 Y CA 0.320 58.386 58.100 -0.058 0.000 1.307 147 Y CB -0.435 37.973 38.460 -0.087 0.000 1.036 147 Y HN 0.062 nan 8.280 nan 0.000 0.532 148 E N 0.405 120.224 120.200 -0.635 0.000 2.482 148 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 148 E C 0.582 177.043 176.600 -0.232 0.000 1.047 148 E CA 0.188 56.247 56.400 -0.568 0.000 0.869 148 E CB -0.296 29.110 29.700 -0.489 0.000 0.836 148 E HN 0.450 nan 8.360 nan 0.000 0.520 149 C N 1.470 120.692 119.300 -0.130 0.000 2.538 149 C HA -0.003 4.457 4.460 -0.000 0.000 0.408 149 C C 1.651 176.617 174.990 -0.041 0.000 1.421 149 C CA -0.194 58.792 59.018 -0.054 0.000 1.642 149 C CB -0.837 26.902 27.740 -0.002 0.000 2.553 149 C HN 0.595 nan 8.230 nan 0.000 0.604 150 I N 4.270 124.821 120.570 -0.032 0.000 3.928 150 I HA 0.279 4.449 4.170 -0.000 0.000 0.335 150 I C 0.644 176.765 176.117 0.006 0.000 1.325 150 I CA -0.135 61.153 61.300 -0.020 0.000 1.107 150 I CB -0.393 37.590 38.000 -0.029 0.000 1.014 150 I HN 0.747 nan 8.210 nan 0.000 0.400 151 L N 1.372 122.615 121.223 0.033 0.000 3.660 151 L HA -0.270 4.070 4.340 -0.000 0.000 0.440 151 L C 1.610 178.505 176.870 0.042 0.000 1.262 151 L CA 0.310 55.236 54.840 0.143 0.000 0.837 151 L CB -2.187 39.953 42.059 0.134 0.000 1.689 151 L HN 0.815 nan 8.230 nan 0.000 0.890 152 C N -2.342 116.912 119.300 -0.076 0.000 2.563 152 C HA 0.616 5.076 4.460 -0.000 0.000 0.268 152 C C 2.068 176.817 174.990 -0.401 0.000 1.365 152 C CA 0.303 59.216 59.018 -0.175 0.000 1.754 152 C CB 0.156 27.828 27.740 -0.114 0.000 1.932 152 C HN 1.541 nan 8.230 nan 0.000 0.536 153 A N -0.955 121.518 122.820 -0.579 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 1.005 52.458 52.037 -0.974 0.000 0.957 153 A CB -2.647 15.357 19.000 -1.659 0.000 1.130 153 A HN 0.815 nan 8.150 nan 0.000 0.799 154 C N -0.786 118.359 119.300 -0.259 0.000 2.425 154 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 154 C C 2.956 177.872 174.990 -0.124 0.000 1.280 154 C CA 1.547 60.471 59.018 -0.155 0.000 1.744 154 C CB -1.777 25.899 27.740 -0.106 0.000 1.989 154 C HN 1.220 nan 8.230 nan 0.000 0.491 155 C N -0.261 118.964 119.300 -0.125 0.000 2.489 155 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 155 C C 2.839 177.738 174.990 -0.153 0.000 1.266 155 C CA 1.247 60.202 59.018 -0.106 0.000 1.707 155 C CB -1.524 26.171 27.740 -0.076 0.000 2.059 155 C HN 0.523 nan 8.230 nan 0.000 0.481 156 S N 1.771 117.338 115.700 -0.223 0.000 2.382 156 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 156 S C 1.927 176.353 174.600 -0.289 0.000 1.027 156 S CA 2.114 60.042 58.200 -0.453 0.000 0.991 156 S CB -0.853 61.872 63.200 -0.793 0.000 0.823 156 S HN 0.922 nan 8.310 nan 0.000 0.469 157 T N -0.047 114.437 114.554 -0.116 0.000 3.215 157 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 157 T C 1.291 176.199 174.700 0.346 0.000 1.149 157 T CA 0.801 63.020 62.100 0.198 0.000 1.042 157 T CB -0.205 68.703 68.868 0.065 0.000 0.966 157 T HN 0.405 nan 8.240 nan 0.000 0.534 158 S N -1.026 114.699 115.700 0.042 0.000 2.603 158 S HA 0.249 4.719 4.470 -0.000 0.000 0.232 158 S C 0.602 174.907 174.600 -0.492 0.000 1.016 158 S CA -0.566 57.617 58.200 -0.029 0.000 0.976 158 S CB -0.485 62.703 63.200 -0.020 0.000 0.921 158 S HN 0.538 nan 8.310 nan 0.000 0.516 159 C N 3.930 122.878 119.300 -0.587 0.000 2.303 159 C HA 0.608 5.068 4.460 -0.000 0.000 0.341 159 C C -1.324 172.964 174.990 -1.170 0.000 1.244 159 C CA -1.838 56.809 59.018 -0.619 0.000 1.765 159 C CB 0.665 28.297 27.740 -0.181 0.000 2.379 159 C HN 0.295 nan 8.230 nan 0.000 0.530 160 P HA -0.118 nan 4.420 nan 0.000 0.216 160 P C 1.794 178.572 177.300 -0.871 0.000 1.153 160 P CA 1.654 64.054 63.100 -1.166 0.000 0.858 160 P CB 0.119 31.598 31.700 -0.368 0.000 0.789 161 S N -1.525 113.963 115.700 -0.353 0.000 2.383 161 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 161 S C 1.609 176.237 174.600 0.047 0.000 1.030 161 S CA 1.031 59.151 58.200 -0.133 0.000 1.002 161 S CB -1.115 61.857 63.200 -0.381 0.000 0.829 161 S HN 0.128 nan 8.310 nan 0.000 0.467 162 F N 0.954 120.889 119.950 -0.024 0.000 2.259 162 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 162 F C 1.671 177.521 175.800 0.082 0.000 1.088 162 F CA 0.843 58.937 58.000 0.156 0.000 1.358 162 F CB -0.207 38.851 39.000 0.097 0.000 1.040 162 F HN 0.225 nan 8.300 nan 0.000 0.505 163 W N -0.175 120.964 121.300 -0.268 0.000 2.358 163 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 163 W C 2.179 178.509 176.519 -0.315 0.000 1.208 163 W CA 0.892 57.935 57.345 -0.502 0.000 1.274 163 W CB -1.807 27.041 29.460 -1.021 0.000 1.138 163 W HN 0.181 nan 8.180 nan 0.000 0.515 164 W N -0.563 120.886 121.300 0.249 0.000 2.476 164 W HA -0.032 4.628 4.660 -0.000 0.000 0.281 164 W C 0.669 177.239 176.519 0.084 0.000 1.230 164 W CA 0.402 57.835 57.345 0.147 0.000 1.287 164 W CB -0.473 29.068 29.460 0.134 0.000 1.108 164 W HN -0.295 nan 8.180 nan 0.000 0.567 165 N N 0.185 119.032 118.700 0.245 0.000 2.733 165 N HA 0.098 4.838 4.740 -0.000 0.000 0.271 165 N C -2.283 173.222 175.510 -0.008 0.000 1.720 165 N CA -0.745 52.388 53.050 0.139 0.000 0.803 165 N CB 0.998 39.633 38.487 0.247 0.000 1.208 165 N HN -0.086 nan 8.380 nan 0.000 0.498 166 P HA -0.079 nan 4.420 nan 0.000 0.226 166 P C 0.553 177.692 177.300 -0.268 0.000 1.153 166 P CA 1.170 63.870 63.100 -0.665 0.000 0.777 166 P CB 0.384 31.669 31.700 -0.692 0.000 0.794 167 D N -0.762 119.568 120.400 -0.116 0.000 2.367 167 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 167 D C 1.413 177.695 176.300 -0.030 0.000 1.034 167 D CA 0.493 54.461 54.000 -0.054 0.000 0.861 167 D CB -0.055 40.713 40.800 -0.053 0.000 0.943 167 D HN 0.196 nan 8.370 nan 0.000 0.515 168 K N -0.926 119.471 120.400 -0.006 0.000 2.362 168 K HA 0.126 4.446 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 -0.463 55.837 56.287 0.022 0.000 0.908 168 K CB 0.525 32.867 32.500 -0.263 0.000 1.236 168 K HN -0.030 nan 8.250 nan 0.000 0.487 169 F N 3.124 123.167 119.950 0.155 0.000 2.504 169 F HA 0.059 4.586 4.527 -0.000 0.000 0.369 169 F C 1.213 177.146 175.800 0.221 0.000 1.082 169 F CA -0.866 57.263 58.000 0.215 0.000 1.216 169 F CB 0.426 39.570 39.000 0.239 0.000 1.108 169 F HN -0.073 nan 8.300 nan 0.000 0.554 170 I N 4.433 124.795 120.570 -0.347 0.000 2.361 170 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 170 I C 1.461 177.291 176.117 -0.480 0.000 1.133 170 I CA 1.552 62.658 61.300 -0.323 0.000 1.413 170 I CB -1.913 35.934 38.000 -0.256 0.000 1.073 170 I HN 0.785 nan 8.210 nan 0.000 0.424 171 G N 0.410 108.469 108.800 -1.236 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 -2.093 172.518 174.900 -0.482 0.000 1.315 171 G CA -0.359 44.269 45.100 -0.786 0.000 0.832 171 G HN -0.010 nan 8.290 nan 0.000 0.573 172 P HA -0.068 nan 4.420 nan 0.000 0.213 172 P C 2.382 179.621 177.300 -0.101 0.000 1.170 172 P CA 3.162 66.194 63.100 -0.112 0.000 0.902 172 P CB -0.093 31.563 31.700 -0.074 0.000 0.789 173 A N -0.186 122.583 122.820 -0.085 0.000 1.865 173 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 173 A C 2.558 180.110 177.584 -0.053 0.000 1.191 173 A CA 2.416 54.440 52.037 -0.022 0.000 0.623 173 A CB -2.007 17.064 19.000 0.120 0.000 0.826 173 A HN 0.287 nan 8.150 nan 0.000 0.444 174 G N -0.397 108.312 108.800 -0.151 0.000 2.440 174 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 174 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 174 G C 1.553 176.425 174.900 -0.046 0.000 1.154 174 G CA 1.107 46.158 45.100 -0.081 0.000 0.767 174 G HN 0.441 nan 8.290 nan 0.000 0.552 175 L N -0.388 120.776 121.223 -0.097 0.000 2.156 175 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 175 L C 2.676 179.562 176.870 0.027 0.000 1.095 175 L CA 0.307 55.114 54.840 -0.056 0.000 0.770 175 L CB -0.333 41.663 42.059 -0.104 0.000 0.914 175 L HN 0.231 nan 8.230 nan 0.000 0.439 176 L N 0.142 121.383 121.223 0.029 0.000 2.046 176 L HA -0.184 4.156 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 1.824 56.714 54.840 0.083 0.000 0.747 176 L CB -0.370 41.721 42.059 0.053 0.000 0.896 176 L HN 0.158 nan 8.230 nan 0.000 0.432 177 A N -0.603 122.296 122.820 0.131 0.000 1.930 177 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 177 A C 2.445 180.150 177.584 0.202 0.000 1.175 177 A CA 1.426 53.579 52.037 0.192 0.000 0.627 177 A CB -1.047 18.149 19.000 0.327 0.000 0.815 177 A HN 0.558 nan 8.150 nan 0.000 0.443 178 A N -1.360 121.540 122.820 0.134 0.000 1.883 178 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 178 A C 2.157 179.845 177.584 0.173 0.000 1.186 178 A CA 1.762 53.869 52.037 0.117 0.000 0.624 178 A CB -0.842 18.183 19.000 0.042 0.000 0.822 178 A HN 0.688 nan 8.150 nan 0.000 0.444 179 Y N 0.980 121.298 120.300 0.031 0.000 2.293 179 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 179 Y C 2.399 178.292 175.900 -0.012 0.000 1.137 179 Y CA 1.818 59.926 58.100 0.014 0.000 1.202 179 Y CB -0.367 38.101 38.460 0.014 0.000 0.990 179 Y HN 0.421 nan 8.280 nan 0.000 0.537 180 R N -0.427 120.048 120.500 -0.042 0.000 2.139 180 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 180 R C 1.239 177.286 176.300 -0.422 0.000 1.145 180 R CA 2.357 58.306 56.100 -0.251 0.000 0.976 180 R CB -1.209 28.944 30.300 -0.244 0.000 0.866 180 R HN 0.328 nan 8.270 nan 0.000 0.449 181 F N -0.492 119.380 119.950 -0.131 0.000 2.656 181 F HA 0.266 4.793 4.527 -0.000 0.000 0.291 181 F C 1.749 177.452 175.800 -0.162 0.000 1.122 181 F CA 0.082 57.998 58.000 -0.139 0.000 1.427 181 F CB 0.028 38.947 39.000 -0.136 0.000 1.125 181 F HN -0.093 nan 8.300 nan 0.000 0.583 182 L N 0.177 121.388 121.223 -0.020 0.000 2.083 182 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 182 L C 1.627 178.392 176.870 -0.175 0.000 1.083 182 L CA 1.156 55.958 54.840 -0.064 0.000 0.752 182 L CB -0.406 41.663 42.059 0.016 0.000 0.899 182 L HN 0.194 nan 8.230 nan 0.000 0.433 183 I N -4.526 115.822 120.570 -0.371 0.000 3.941 183 I HA 0.209 4.379 4.170 -0.000 0.000 0.335 183 I C 0.298 176.261 176.117 -0.256 0.000 1.402 183 I CA -0.519 60.566 61.300 -0.357 0.000 1.112 183 I CB -0.439 37.210 38.000 -0.586 0.000 1.043 183 I HN -0.118 nan 8.210 nan 0.000 0.395 184 D N 1.730 122.003 120.400 -0.210 0.000 2.339 184 D HA 0.067 4.707 4.640 -0.000 0.000 0.256 184 D C 1.462 177.689 176.300 -0.122 0.000 1.214 184 D CA 0.572 54.470 54.000 -0.170 0.000 0.877 184 D CB 1.367 42.070 40.800 -0.163 0.000 1.111 184 D HN 0.342 nan 8.370 nan 0.000 0.478 185 S N 4.002 119.631 115.700 -0.117 0.000 2.465 185 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 185 S C 1.515 176.050 174.600 -0.108 0.000 1.000 185 S CA 0.725 58.869 58.200 -0.094 0.000 0.964 185 S CB -0.045 63.109 63.200 -0.077 0.000 0.763 185 S HN 0.541 nan 8.310 nan 0.000 0.512 186 R N 0.976 121.388 120.500 -0.146 0.000 2.276 186 R HA 0.236 4.576 4.340 -0.000 0.000 0.196 186 R C 0.309 176.496 176.300 -0.188 0.000 0.961 186 R CA 0.428 56.377 56.100 -0.253 0.000 1.024 186 R CB -0.046 30.046 30.300 -0.347 0.000 0.940 186 R HN 0.468 nan 8.270 nan 0.000 0.480 187 D N 0.876 121.223 120.400 -0.088 0.000 2.264 187 D HA 0.001 4.641 4.640 -0.000 0.000 0.250 187 D C 0.424 176.701 176.300 -0.039 0.000 1.113 187 D CA 0.299 54.279 54.000 -0.032 0.000 0.871 187 D CB 1.552 42.376 40.800 0.039 0.000 1.167 187 D HN 0.088 nan 8.370 nan 0.000 0.447 188 T N 0.290 114.826 114.554 -0.030 0.000 3.085 188 T HA 0.159 4.509 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 -0.365 61.721 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 1.311 121.501 120.200 -0.017 0.000 2.939 189 E HA 0.233 4.583 4.350 -0.000 0.000 0.215 189 E C 0.758 177.348 176.600 -0.017 0.000 1.025 189 E CA -0.120 56.270 56.400 -0.017 0.000 1.259 189 E CB 0.418 30.102 29.700 -0.026 0.000 1.228 189 E HN 0.397 nan 8.360 nan 0.000 0.443 190 T N 0.814 115.362 114.554 -0.010 0.000 2.708 190 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 190 T C 1.181 175.884 174.700 0.006 0.000 1.037 190 T CA 1.339 63.438 62.100 -0.002 0.000 1.146 190 T CB 0.044 68.912 68.868 -0.001 0.000 0.865 190 T HN 0.141 nan 8.240 nan 0.000 0.435 191 D N 0.685 121.089 120.400 0.006 0.000 2.144 191 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 191 D C 2.363 178.669 176.300 0.009 0.000 0.984 191 D CA 0.891 54.899 54.000 0.012 0.000 0.834 191 D CB -0.482 40.325 40.800 0.011 0.000 0.955 191 D HN 0.255 nan 8.370 nan 0.000 0.465 192 S N -0.307 115.393 115.700 0.001 0.000 2.368 192 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 192 S C 1.885 176.480 174.600 -0.009 0.000 1.029 192 S CA 0.758 58.956 58.200 -0.003 0.000 0.988 192 S CB 0.122 63.316 63.200 -0.010 0.000 0.838 192 S HN 0.156 nan 8.310 nan 0.000 0.462 193 R N 0.432 120.921 120.500 -0.018 0.000 2.081 193 R HA 0.019 4.359 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 1.444 57.528 56.100 -0.026 0.000 0.960 193 R CB -0.497 29.783 30.300 -0.034 0.000 0.856 193 R HN 0.396 nan 8.270 nan 0.000 0.436 194 L N 0.675 121.908 121.223 0.016 0.000 2.093 194 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 194 L C 1.468 178.362 176.870 0.041 0.000 1.085 194 L CA 1.043 55.903 54.840 0.034 0.000 0.755 194 L CB -0.399 41.686 42.059 0.042 0.000 0.904 194 L HN 0.120 nan 8.230 nan 0.000 0.435 195 D N 0.092 120.511 120.400 0.032 0.000 2.310 195 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 195 D C 1.897 178.220 176.300 0.039 0.000 0.965 195 D CA 1.158 55.180 54.000 0.037 0.000 0.879 195 D CB -0.103 40.713 40.800 0.026 0.000 0.921 195 D HN 0.327 nan 8.370 nan 0.000 0.510 196 G N -0.616 108.201 108.800 0.029 0.000 3.189 196 G HA2 0.184 4.144 3.960 -0.000 0.000 0.225 196 G HA3 0.184 4.144 3.960 -0.000 0.000 0.225 196 G C 0.840 175.766 174.900 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 0.034 121.292 121.223 0.057 0.000 3.267 197 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 197 L C 1.556 178.503 176.870 0.129 0.000 1.260 197 L CA -0.033 54.850 54.840 0.073 0.000 1.034 197 L CB 1.001 43.080 42.059 0.034 0.000 1.413 197 L HN 0.022 nan 8.230 nan 0.000 0.594 198 S N -0.734 115.051 115.700 0.141 0.000 2.524 198 S HA 0.003 4.473 4.470 -0.000 0.000 0.216 198 S C 0.751 175.467 174.600 0.194 0.000 0.987 198 S CA -0.235 58.077 58.200 0.187 0.000 0.909 198 S CB -0.115 63.158 63.200 0.121 0.000 0.781 198 S HN 0.546 nan 8.310 nan 0.000 0.521 199 D N 1.626 122.134 120.400 0.181 0.000 2.312 199 D HA 0.112 4.752 4.640 -0.000 0.000 0.244 199 D C 1.070 177.492 176.300 0.204 0.000 1.328 199 D CA 0.149 54.256 54.000 0.178 0.000 0.965 199 D CB 0.662 41.586 40.800 0.206 0.000 1.140 199 D HN 0.085 nan 8.370 nan 0.000 0.523 200 A N -1.079 121.822 122.820 0.135 0.000 2.169 200 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 200 A C 1.538 179.037 177.584 -0.141 0.000 1.153 200 A CA 0.234 52.235 52.037 -0.060 0.000 0.756 200 A CB -0.467 18.384 19.000 -0.248 0.000 0.813 200 A HN 0.472 nan 8.150 nan 0.000 0.471 201 F N -1.202 118.862 119.950 0.191 0.000 2.480 201 F HA 0.064 4.591 4.527 -0.000 0.000 0.280 201 F C 2.581 178.569 175.800 0.313 0.000 1.002 201 F CA 0.911 59.043 58.000 0.219 0.000 1.325 201 F CB -0.554 38.554 39.000 0.181 0.000 1.134 201 F HN 0.051 nan 8.300 nan 0.000 0.646 202 S N 0.481 116.437 115.700 0.427 0.000 2.393 202 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 202 S C 1.931 176.701 174.600 0.283 0.000 1.061 202 S CA 2.162 60.533 58.200 0.285 0.000 1.129 202 S CB -0.655 62.646 63.200 0.168 0.000 1.011 202 S HN 0.149 nan 8.310 nan 0.000 0.436 203 V N -1.217 118.818 119.914 0.202 0.000 3.151 203 V HA 0.236 4.356 4.120 -0.000 0.000 0.241 203 V C 1.163 177.247 176.094 -0.016 0.000 1.173 203 V CA 0.489 62.813 62.300 0.040 0.000 1.154 203 V CB -0.398 31.261 31.823 -0.273 0.000 0.898 203 V HN 0.380 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 2.130 177.766 175.800 -0.272 0.000 1.178 204 F CA 0.356 58.291 58.000 -0.108 0.000 1.421 204 F CB -0.103 38.829 39.000 -0.112 0.000 1.114 204 F HN -0.044 nan 8.300 nan 0.000 0.573 205 R N -0.598 119.819 120.500 -0.138 0.000 2.299 205 R HA 0.029 4.369 4.340 -0.000 0.000 0.197 205 R C 0.365 176.255 176.300 -0.683 0.000 0.971 205 R CA 0.095 55.929 56.100 -0.444 0.000 1.030 205 R CB -0.817 29.115 30.300 -0.612 0.000 0.932 205 R HN 0.216 nan 8.270 nan 0.000 0.477 206 C N 2.373 121.362 119.300 -0.519 0.000 2.555 206 C HA 0.159 4.619 4.460 -0.000 0.000 0.385 206 C C 0.892 175.669 174.990 -0.356 0.000 1.296 206 C CA -0.395 58.454 59.018 -0.281 0.000 1.757 206 C CB -0.647 27.109 27.740 0.026 0.000 2.445 206 C HN 0.421 nan 8.230 nan 0.000 0.571 207 H N 3.679 122.696 119.070 -0.088 0.000 2.467 207 H HA 0.155 4.711 4.556 0.000 0.000 0.275 207 H C 1.053 176.358 175.328 -0.038 0.000 1.131 207 H CA 0.223 56.242 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 0.710 116.423 115.700 0.022 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 0.010 0.000 1.074 208 S CA 0.394 58.597 58.200 0.004 0.000 1.026 208 S CB -1.726 61.473 63.200 -0.002 0.000 0.908 208 S HN 0.501 nan 8.310 nan 0.000 0.479 209 I N 0.124 120.700 120.570 0.009 0.000 2.286 209 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 209 I C 1.679 177.782 176.117 -0.023 0.000 1.115 209 I CA 1.478 62.772 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 -0.127 119.456 119.600 -0.028 0.000 2.732 210 M HA -0.231 4.249 4.480 -0.000 0.000 0.207 210 M C 0.392 176.669 176.300 -0.037 0.000 0.513 210 M CA 0.127 55.409 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 0.513 119.179 118.700 -0.057 0.000 2.354 211 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 211 N C 1.693 177.167 175.510 -0.059 0.000 1.021 211 N CA 1.734 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 -0.791 118.472 119.300 -0.061 0.000 2.432 212 C HA 0.027 4.487 4.460 -0.000 0.000 0.277 212 C C 2.582 177.546 174.990 -0.042 0.000 1.249 212 C CA 0.111 59.096 59.018 -0.055 0.000 1.725 212 C CB -1.227 26.484 27.740 -0.047 0.000 2.028 212 C HN 0.120 nan 8.230 nan 0.000 0.477 213 V N 3.135 123.028 119.914 -0.035 0.000 2.343 213 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 213 V C 3.013 179.092 176.094 -0.026 0.000 1.051 213 V CA 2.590 64.873 62.300 -0.028 0.000 1.036 213 V CB -1.219 30.589 31.823 -0.025 0.000 0.654 213 V HN 0.825 nan 8.190 nan 0.000 0.451 214 S N 0.973 116.658 115.700 -0.025 0.000 2.447 214 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 214 S C 1.810 176.397 174.600 -0.022 0.000 1.006 214 S CA 1.370 59.558 58.200 -0.020 0.000 0.957 214 S CB -0.291 62.899 63.200 -0.016 0.000 0.773 214 S HN 0.642 nan 8.310 nan 0.000 0.507 215 V N -1.637 118.260 119.914 -0.028 0.000 3.565 215 V HA 0.326 4.446 4.120 -0.000 0.000 0.260 215 V C 1.336 177.407 176.094 -0.038 0.000 1.231 215 V CA -0.344 61.937 62.300 -0.031 0.000 1.100 215 V CB -1.250 30.553 31.823 -0.033 0.000 0.807 215 V HN 0.584 nan 8.190 nan 0.000 0.454 216 C N 5.279 124.556 119.300 -0.038 0.000 2.616 216 C HA 0.260 4.720 4.460 -0.000 0.000 0.402 216 C C 0.350 175.317 174.990 -0.038 0.000 1.436 216 C CA -0.321 58.673 59.018 -0.041 0.000 1.521 216 C CB 0.220 27.938 27.740 -0.037 0.000 2.413 216 C HN 0.563 nan 8.230 nan 0.000 0.617 217 P HA -0.078 nan 4.420 nan 0.000 0.223 217 P C 0.822 178.098 177.300 -0.038 0.000 1.151 217 P CA 1.404 64.481 63.100 -0.038 0.000 0.787 217 P CB 0.027 31.702 31.700 -0.042 0.000 0.788 218 K N -1.028 119.345 120.400 -0.044 0.000 2.374 218 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 218 K C 1.339 177.912 176.600 -0.045 0.000 1.023 218 K CA 0.486 56.743 56.287 -0.051 0.000 1.103 218 K CB -0.602 31.857 32.500 -0.068 0.000 0.848 218 K HN 0.212 nan 8.250 nan 0.000 0.528 219 G N 2.052 110.830 108.800 -0.035 0.000 2.176 219 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 219 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 219 G C 0.068 174.953 174.900 -0.025 0.000 1.024 219 G CA 0.133 45.216 45.100 -0.027 0.000 0.755 219 G HN 0.206 nan 8.290 nan 0.000 0.507 220 L N -0.673 120.533 121.223 -0.029 0.000 2.468 220 L HA 0.530 4.870 4.340 -0.000 0.000 0.254 220 L C 0.678 177.540 176.870 -0.013 0.000 1.171 220 L CA -0.956 53.872 54.840 -0.021 0.000 0.809 220 L CB 0.788 42.831 42.059 -0.025 0.000 1.155 220 L HN 0.148 nan 8.230 nan 0.000 0.473 221 N N 0.413 119.111 118.700 -0.003 0.000 2.716 221 N HA 0.266 5.006 4.740 -0.000 0.000 0.253 221 N C -2.200 173.304 175.510 -0.009 0.000 1.170 221 N CA -1.825 51.220 53.050 -0.008 0.000 0.807 221 N CB 1.338 39.823 38.487 -0.004 0.000 1.183 221 N HN 0.137 nan 8.380 nan 0.000 0.524 222 P HA -0.060 nan 4.420 nan 0.000 0.218 222 P C 1.064 178.338 177.300 -0.043 0.000 1.148 222 P CA 1.277 64.364 63.100 -0.022 0.000 0.822 222 P CB 0.383 32.068 31.700 -0.025 0.000 0.784 223 T N -0.606 113.920 114.554 -0.046 0.000 2.684 223 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 223 T C 1.895 176.527 174.700 -0.113 0.000 1.036 223 T CA 1.284 63.345 62.100 -0.065 0.000 1.148 223 T CB -0.462 68.374 68.868 -0.054 0.000 0.863 223 T HN 0.156 nan 8.240 nan 0.000 0.436 224 R N 0.882 121.318 120.500 -0.107 0.000 2.075 224 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 224 R C 2.626 178.787 176.300 -0.232 0.000 1.126 224 R CA 1.320 57.315 56.100 -0.174 0.000 0.963 224 R CB -0.446 29.810 30.300 -0.073 0.000 0.858 224 R HN 0.379 nan 8.270 nan 0.000 0.435 225 A N 1.371 124.113 122.820 -0.129 0.000 1.858 225 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 225 A C 2.167 179.544 177.584 -0.344 0.000 1.190 225 A CA 1.552 53.440 52.037 -0.248 0.000 0.617 225 A CB -0.594 18.372 19.000 -0.056 0.000 0.827 225 A HN 0.363 nan 8.150 nan 0.000 0.443 226 I N -0.168 120.281 120.570 -0.202 0.000 2.264 226 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 226 I C 2.652 178.626 176.117 -0.238 0.000 1.111 226 I CA 1.113 62.302 61.300 -0.184 0.000 1.382 226 I CB -0.682 37.252 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 -0.238 3.722 3.960 -0.000 0.000 0.217 227 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 227 G C 1.513 176.218 174.900 -0.325 0.000 1.158 227 G CA 0.642 45.562 45.100 -0.301 0.000 0.771 227 G HN 0.372 nan 8.290 nan 0.000 0.545 228 H N 0.496 119.373 119.070 -0.321 0.000 2.357 228 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 228 H C 2.747 177.932 175.328 -0.239 0.000 1.082 228 H CA 1.067 56.912 56.048 -0.338 0.000 1.342 228 H CB -0.167 29.174 29.762 -0.700 0.000 1.389 228 H HN 0.334 nan 8.280 nan 0.000 0.511 229 I N 0.935 121.397 120.570 -0.181 0.000 2.208 229 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 229 I C 2.404 178.470 176.117 -0.085 0.000 1.097 229 I CA 1.281 62.540 61.300 -0.068 0.000 1.363 229 I CB -0.225 37.720 38.000 -0.092 0.000 1.051 229 I HN 0.151 nan 8.210 nan 0.000 0.413 230 K N 0.531 120.832 120.400 -0.165 0.000 2.103 230 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 230 K C 2.319 178.914 176.600 -0.008 0.000 1.048 230 K CA 1.707 57.901 56.287 -0.155 0.000 0.930 230 K CB -0.169 32.220 32.500 -0.184 0.000 0.716 230 K HN 0.205 nan 8.250 nan 0.000 0.444 231 S N 1.162 116.858 115.700 -0.007 0.000 2.356 231 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 231 S C 1.941 176.577 174.600 0.060 0.000 1.032 231 S CA 1.372 59.594 58.200 0.037 0.000 1.005 231 S CB -0.144 63.085 63.200 0.048 0.000 0.867 231 S HN 0.255 nan 8.310 nan 0.000 0.449 232 M N 0.775 120.416 119.600 0.069 0.000 2.159 232 M HA -0.061 4.418 4.480 -0.000 0.000 0.263 232 M C 1.998 178.341 176.300 0.071 0.000 1.063 232 M CA 1.285 56.632 55.300 0.078 0.000 1.110 232 M CB -0.675 31.985 32.600 0.101 0.000 1.374 232 M HN 0.240 nan 8.290 nan 0.000 0.411 233 L N 0.042 121.309 121.223 0.073 0.000 2.083 233 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 233 L C 2.351 179.292 176.870 0.118 0.000 1.083 233 L CA 1.010 55.913 54.840 0.107 0.000 0.752 233 L CB -0.476 41.672 42.059 0.149 0.000 0.899 233 L HN 0.341 nan 8.230 nan 0.000 0.433 234 L N -0.980 120.311 121.223 0.112 0.000 2.044 234 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 234 L C 2.585 179.492 176.870 0.061 0.000 1.075 234 L CA 0.879 55.773 54.840 0.090 0.000 0.747 234 L CB -0.448 41.660 42.059 0.082 0.000 0.903 234 L HN 0.245 nan 8.230 nan 0.000 0.435 235 Q N 0.413 120.247 119.800 0.057 0.000 2.297 235 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 235 Q C 2.105 178.130 176.000 0.041 0.000 0.981 235 Q CA 1.607 57.438 55.803 0.046 0.000 0.876 235 Q CB -0.058 28.708 28.738 0.047 0.000 0.921 235 Q HN 0.313 nan 8.270 nan 0.000 0.446 236 R N -1.413 119.115 120.500 0.048 0.000 2.167 236 R HA 0.191 4.531 4.340 -0.000 0.000 0.201 236 R C 0.508 176.832 176.300 0.040 0.000 1.024 236 R CA 0.988 57.113 56.100 0.042 0.000 1.053 236 R CB 0.314 30.642 30.300 0.045 0.000 0.987 236 R HN 0.261 nan 8.270 nan 0.000 0.493 237 N N -0.293 118.436 118.700 0.048 0.000 2.200 237 N HA 0.242 4.982 4.740 -0.000 0.000 0.224 237 N C -0.871 174.656 175.510 0.030 0.000 1.179 237 N CA -0.330 52.745 53.050 0.041 0.000 0.877 237 N CB 1.775 40.295 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 0.029 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